___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node424.cluster Date: Thu Nov 25 04:07:39 2021 Arch: x86_64 Pid: 28238 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: 81.68 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 Ru O O O O Ti Ru O O O O TiO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 42 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 68 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 69 O 2.897494 2.823451 26.394774 ( 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 3.242174 3.092076 24.760342 ( 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 04:09:41 +0.45 +inf -683.828105 3 1 iter: 2 04:10:43 +1.78 -1.02 -1907.669071 36 1 iter: 3 04:11:44 +0.12 -0.64 -572.188992 36 1 iter: 4 04:12:46 +1.25 -1.12 -697.245153 37 1 iter: 5 04:13:48 +1.02 -1.02 -615.898619 4 1 iter: 6 04:14:49 +0.18 -1.13 -551.654927 38 1 iter: 7 04:15:51 -0.14 -1.32 -554.318603 35 1 iter: 8 04:16:53 -0.93 -1.31 -557.262281 36 1 iter: 9 04:17:55 -0.32 -1.31 -544.997460 34 1 iter: 10 04:18:57 -0.72 -1.37 -532.734893 34 1 iter: 11 04:19:58 -0.92 -1.50 -532.081936 4 1 iter: 12 04:21:00 -1.20 -1.52 -531.684379 3 1 iter: 13 04:22:02 -1.30 -1.55 -531.544386 3 1 iter: 14 04:23:04 -1.40 -1.59 -532.275226 4 1 iter: 15 04:24:06 -1.54 -1.62 -530.272589 4 1 iter: 16 04:25:08 -1.66 -1.74 -531.847038 3 1 iter: 17 04:26:10 -1.98 -1.75 -530.047793 4 1 iter: 18 04:27:12 -2.17 -1.98 -530.204617 3 1 iter: 19 04:28:14 -2.43 -2.18 -531.947064 3 1 iter: 20 04:29:16 -2.48 -1.87 -530.591340 4 1 iter: 21 04:30:18 -2.93 -2.15 -530.166279 4 1 iter: 22 04:31:20 -3.04 -2.30 -530.051929 4 1 iter: 23 04:32:22 -3.00 -2.42 -530.192262 3 1 iter: 24 04:33:23 -3.15 -2.31 -529.992925 3 1 iter: 25 04:34:25 -3.15 -2.54 -529.998751 3 1 iter: 26 04:35:27 -3.68 -2.48 -529.915251 3 1 iter: 27 04:36:29 -3.83 -2.81 -529.911464 3 1 iter: 28 04:37:31 -3.81 -2.89 -529.918490 3 1 iter: 29 04:38:33 -4.03 -2.83 -529.907382 3 1 iter: 30 04:39:35 -4.51 -3.07 -529.906691 3 1 iter: 31 04:40:37 -4.78 -3.23 -529.906417 3 1 iter: 32 04:41:39 -4.60 -3.28 -529.908966 2 1 iter: 33 04:42:41 -4.86 -3.42 -529.909903 3 1 iter: 34 04:43:42 -5.32 -3.36 -529.908392 3 1 iter: 35 04:44:44 -5.29 -3.25 -529.908282 3 1 iter: 36 04:45:46 -5.16 -3.49 -529.911525 2 1 iter: 37 04:46:48 -5.37 -3.37 -529.908670 3 1 iter: 38 04:47:50 -5.76 -3.47 -529.907870 3 1 iter: 39 04:48:51 -6.11 -3.74 -529.907355 2 1 iter: 40 04:49:53 -6.15 -3.86 -529.907312 2 1 iter: 41 04:50:55 -6.01 -4.01 -529.906658 3 1 iter: 42 04:51:58 -6.77 -4.13 -529.907294 2 1 iter: 43 04:53:00 -6.75 -4.21 -529.906708 2 1 iter: 44 04:54:02 -6.95 -4.27 -529.906794 2 1 iter: 45 04:55:04 -7.10 -4.16 -529.906963 2 1 iter: 46 04:56:06 -7.09 -4.42 -529.907192 2 1 iter: 47 04:57:08 -7.48 -4.52 -529.907213 2 1 Converged after 47 iterations. Dipole moment: (-76.621047, -61.043110, -0.604665) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.994928 Potential: -592.083123 External: +0.000000 XC: -393.244637 Entropy (-ST): -1.799964 Local: +24.325601 -------------------------- Free energy: -530.807195 Extrapolated: -529.907213 Dipole-layer corrected work functions: 5.685141, 7.519642 eV Fermi level: -6.60239 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67373 0.44743 0 337 -6.66184 0.42959 0 338 -6.60012 0.32955 0 339 -6.53720 0.22837 1 336 -6.67698 0.45218 1 337 -6.61023 0.34639 1 338 -6.59216 0.31630 1 339 -6.57041 0.28048 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00224 -0.00031 -0.31433 1 O 0.00515 0.00447 0.44036 2 O -0.44952 -0.00174 -0.65672 3 O 0.45163 -0.00249 -0.65763 4 O 0.00132 -0.07367 -0.22647 5 O -0.05104 0.12173 0.41409 6 O -0.02326 -0.00431 -0.02442 7 O 0.02020 -0.00251 -0.04554 8 O -0.36717 -0.60433 -0.20675 9 O 0.07637 -0.22024 -0.60405 10 O 0.05772 0.00800 0.00647 11 O -0.09901 -0.02452 -0.00220 12 O -0.65080 -0.44133 -0.14740 13 O 1.19258 -0.69085 0.09534 14 O -0.00251 0.00722 -0.33053 15 O -0.00097 -0.00110 0.45752 16 O -0.45107 -0.00272 -0.65434 17 O 0.44870 -0.00418 -0.65378 18 O 0.02009 0.04732 -0.02563 19 O -0.05488 -0.14684 0.37738 20 O -0.03320 -0.00241 -0.03005 21 O 0.03456 0.00763 -0.02462 22 O -0.35434 0.60438 -0.14330 23 O -0.11156 0.23826 -2.30927 24 O -0.06397 0.02364 -0.04431 25 O 0.04948 0.04441 -0.09694 26 O -0.63910 0.40485 -0.05133 27 O 1.99400 0.40108 0.51245 28 O -1.96586 0.22052 0.19143 29 O 0.00194 -0.00730 -0.34918 30 O -0.00836 -0.00459 0.49357 31 O -0.45077 0.00457 -0.65515 32 O 0.45086 0.00691 -0.65627 33 O -0.03256 -0.00396 -0.01837 34 O -0.06237 0.01994 0.32187 35 O -0.02470 0.00534 -0.03490 36 O 0.02807 -0.00559 -0.03739 37 O -0.12579 0.12179 0.66271 38 O 0.05692 -0.02726 -2.01709 39 O -0.04090 -0.03478 -0.04356 40 O 0.02518 -0.03644 -0.05899 41 O 1.17076 0.61022 0.51710 42 O -1.10844 0.39986 0.14498 43 O 0.00320 -0.00238 1.42434 44 O -0.00062 0.00084 1.41366 45 O 0.00137 0.00265 1.41590 46 Ru -0.00147 -0.00097 1.61162 47 Ru -0.00657 0.01664 -2.35605 48 Ru -0.00989 -0.01313 0.34261 49 Ru 0.02032 0.00297 -0.34054 50 Ru -0.00339 -0.37113 0.10501 51 Ru 0.11039 0.23440 0.45349 52 Ru -0.83733 -0.30748 0.79133 53 Ru 1.33254 -0.28633 -0.07507 54 Ru -0.00141 -0.00008 1.61974 55 Ru 0.00429 -0.00332 -2.36708 56 Ru 0.00624 -0.01726 0.30925 57 Ru 0.00519 0.02486 -0.34769 58 Ru -0.01223 0.39556 0.12246 59 Ru 0.08681 -0.17994 0.65733 60 Ru 0.35910 -1.43073 -0.81003 61 Ru -0.00064 0.00071 1.63083 62 Ru -0.00494 -0.01400 -2.36809 63 Ru 0.02964 0.02936 0.34163 64 Ru 0.00197 -0.03036 -0.34550 65 Ru 0.06164 -0.00152 -0.00754 66 Ru 0.02005 -0.05023 0.42250 67 Ru 0.40241 1.63947 -0.65380 68 O 0.02603 0.08170 -0.19381 69 O 0.19465 0.18035 1.27811 70 O 0.76010 -0.95331 0.43968 71 O -1.75448 -0.53320 -1.44704 72 Ti 0.23978 -0.55693 1.85883 73 Ti -0.05488 1.16545 0.84698 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O TiO 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 3.192242 -0.001325 20.168543 ( 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 0.063000 0.025328 23.374786 ( 0.0000, 0.0000, 0.0000) 9 O 3.183645 0.028875 22.709611 ( 0.0000, 0.0000, 0.0000) 10 O 1.245104 1.554430 21.388267 ( 0.0000, 0.0000, 0.0000) 11 O 5.146956 1.553993 21.421758 ( 0.0000, 0.0000, 0.0000) 12 O 0.124025 0.002903 25.780535 ( 0.0000, 0.0000, 0.0000) 13 O 4.478472 1.545161 24.593767 ( 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 3.192480 3.109671 20.171570 ( 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 0.063400 3.082976 23.375635 ( 0.0000, 0.0000, 0.0000) 23 O 3.180679 3.079967 22.684317 ( 0.0000, 0.0000, 0.0000) 24 O 1.235209 4.663409 21.408379 ( 0.0000, 0.0000, 0.0000) 25 O 5.145217 4.651290 21.430806 ( 0.0000, 0.0000, 0.0000) 26 O 0.125646 3.105007 25.784862 ( 0.0000, 0.0000, 0.0000) 27 O 4.479467 4.646447 24.599465 ( 0.0000, 0.0000, 0.0000) 28 O 1.970290 4.686096 24.617274 ( 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 3.203699 6.217392 20.181750 ( 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 0.010501 6.219725 23.374467 ( 0.0000, 0.0000, 0.0000) 38 O 3.193438 6.216639 22.681752 ( 0.0000, 0.0000, 0.0000) 39 O 1.235617 7.771587 21.408371 ( 0.0000, 0.0000, 0.0000) 40 O 5.144776 7.783914 21.431325 ( 0.0000, 0.0000, 0.0000) 41 O 4.466903 7.802414 24.601336 ( 0.0000, 0.0000, 0.0000) 42 O 1.983196 7.757311 24.619382 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000226 -0.000333 21.425204 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183927 1.557587 21.439083 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231007 0.013636 24.771985 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049890 1.550962 24.736135 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000273 3.109460 21.425341 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185780 4.665484 21.458376 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.033987 4.652558 24.665992 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.010783 6.217541 21.415608 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184793 7.766300 21.455100 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034642 7.784378 24.667851 ( 0.0000, 0.0000, 0.0000) 68 O 3.253843 6.210986 26.527504 ( 0.0000, 0.0000, 0.0000) 69 O 2.900275 2.826028 26.413033 ( 0.0000, 0.0000, 0.0000) 70 O 2.907865 0.272212 26.401341 ( 0.0000, 0.0000, 0.0000) 71 O 1.973310 1.575329 24.593867 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209545 6.209883 24.856302 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.241390 3.108726 24.772442 ( 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 04:59:25 -1.44 +inf -531.236797 4 1 iter: 2 05:00:27 -1.64 -2.19 -574.653699 3 1 iter: 3 05:01:29 -1.96 -1.35 -530.707540 34 1 iter: 4 05:02:30 -2.44 -2.45 -530.701408 4 1 iter: 5 05:03:32 -3.12 -2.49 -530.634929 4 1 iter: 6 05:04:34 -3.38 -2.53 -530.620254 3 1 iter: 7 05:05:36 -3.55 -2.61 -530.536833 3 1 iter: 8 05:06:38 -3.66 -2.94 -530.528967 3 1 iter: 9 05:07:39 -3.94 -2.98 -530.532862 3 1 iter: 10 05:08:41 -3.94 -3.00 -530.527223 3 1 iter: 11 05:09:43 -3.99 -2.98 -530.521406 3 1 iter: 12 05:10:45 -4.20 -3.30 -530.519291 2 1 iter: 13 05:11:46 -4.68 -3.51 -530.519826 2 1 iter: 14 05:12:48 -4.94 -3.56 -530.518206 3 1 iter: 15 05:13:50 -5.37 -3.32 -530.519049 3 1 iter: 16 05:14:52 -5.46 -3.71 -530.519342 2 1 iter: 17 05:15:53 -5.59 -3.72 -530.519489 3 1 iter: 18 05:16:55 -5.72 -3.76 -530.519409 2 1 iter: 19 05:17:57 -5.76 -3.95 -530.520676 2 1 iter: 20 05:18:59 -6.21 -3.76 -530.518821 2 1 iter: 21 05:20:00 -6.16 -4.01 -530.520478 3 1 iter: 22 05:21:03 -6.36 -3.89 -530.520225 2 1 iter: 23 05:22:05 -6.47 -3.89 -530.519927 2 1 iter: 24 05:23:06 -6.52 -4.13 -530.519415 2 1 iter: 25 05:24:08 -6.63 -4.30 -530.519403 2 1 iter: 26 05:25:09 -6.51 -4.29 -530.518922 2 1 iter: 27 05:26:11 -7.17 -4.41 -530.519267 2 1 iter: 28 05:27:13 -7.00 -4.58 -530.518856 2 1 iter: 29 05:28:15 -7.00 -4.38 -530.519105 2 1 iter: 30 05:29:17 -7.24 -4.50 -530.519192 2 1 iter: 31 05:30:18 -7.72 -4.93 -530.519297 2 1 Converged after 31 iterations. Dipole moment: (-77.072380, -59.294144, -0.587641) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +434.615013 Potential: -594.340603 External: +0.000000 XC: -394.200676 Entropy (-ST): -1.789195 Local: +24.301566 -------------------------- Free energy: -531.413895 Extrapolated: -530.519297 Dipole-layer corrected work functions: 5.685203, 7.468054 eV Fermi level: -6.57663 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.64329 0.44050 0 337 -6.63242 0.42398 0 338 -6.56267 0.31010 0 339 -6.51506 0.23384 1 336 -6.64650 0.44526 1 337 -6.58585 0.34868 1 338 -6.56802 0.31899 1 339 -6.53700 0.26813 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00278 0.00154 -0.31295 1 O 0.00503 0.00376 0.44846 2 O -0.45049 -0.00242 -0.65838 3 O 0.45298 -0.00323 -0.65923 4 O 0.01118 -0.05086 -0.17568 5 O -0.04712 0.11206 0.42497 6 O -0.01977 -0.00348 -0.03380 7 O 0.01681 -0.00140 -0.05478 8 O -0.27361 -0.47776 -0.16995 9 O 0.04886 -0.19604 -0.32557 10 O -0.01758 0.00441 0.05066 11 O -0.00959 -0.01983 0.02759 12 O -0.54868 -0.22020 0.01349 13 O 0.62083 -0.42709 0.09362 14 O -0.00286 0.00606 -0.32899 15 O -0.00058 -0.00060 0.47152 16 O -0.45202 -0.00275 -0.65475 17 O 0.44984 -0.00393 -0.65436 18 O 0.01969 0.05776 -0.02246 19 O -0.05167 -0.13935 0.38406 20 O -0.03459 -0.00208 -0.03512 21 O 0.03602 0.00679 -0.03144 22 O -0.27880 0.48014 -0.08660 23 O -0.07287 0.25257 -1.47465 24 O -0.05406 0.05483 -0.01554 25 O 0.06939 0.07026 -0.06880 26 O -0.54624 0.15031 0.03819 27 O 1.22107 0.27867 0.50653 28 O -1.16969 0.15494 0.19711 29 O 0.00130 -0.00776 -0.34870 30 O -0.00771 -0.00423 0.50603 31 O -0.45230 0.00516 -0.65643 32 O 0.45232 0.00731 -0.65769 33 O -0.02692 -0.02074 0.00544 34 O -0.05755 0.02100 0.31254 35 O -0.02428 0.00416 -0.04555 36 O 0.02761 -0.00612 -0.04859 37 O -0.06751 0.12509 0.37250 38 O 0.04385 -0.02836 -1.44240 39 O -0.03231 -0.06083 -0.02486 40 O 0.03751 -0.06210 -0.04772 41 O 0.67521 0.45981 0.51048 42 O -0.67394 0.22088 0.13344 43 O 0.00339 -0.00242 1.42732 44 O -0.00049 0.00028 1.41351 45 O 0.00198 0.00343 1.41427 46 Ru -0.00165 -0.00189 1.61969 47 Ru -0.00690 0.01984 -2.36813 48 Ru -0.01020 -0.01618 0.36970 49 Ru 0.02239 0.00248 -0.33003 50 Ru -0.02585 -0.20735 -0.05126 51 Ru 0.09221 -0.06507 0.08750 52 Ru -0.41299 -0.26000 0.27171 53 Ru 0.64995 -0.20412 -0.15339 54 Ru -0.00160 -0.00034 1.62795 55 Ru 0.00327 -0.00161 -2.37472 56 Ru 0.00480 -0.02208 0.33000 57 Ru 0.00757 0.02381 -0.34273 58 Ru -0.02665 0.21708 -0.03645 59 Ru 0.06159 -0.07961 0.17151 60 Ru 0.21713 -1.07935 -0.74660 61 Ru -0.00106 0.00193 1.63982 62 Ru -0.00545 -0.01883 -2.37665 63 Ru 0.02792 0.03471 0.37398 64 Ru 0.00498 -0.02969 -0.34163 65 Ru 0.03062 0.01155 0.05756 66 Ru 0.02789 0.08846 0.12081 67 Ru 0.18644 1.20057 -0.62133 68 O 0.00653 0.07291 0.28226 69 O 0.33056 0.28013 0.50753 70 O 0.59984 -0.78204 0.67510 71 O -0.88013 -0.32498 -1.19258 72 Ti 0.24343 -0.21109 1.14056 73 Ti -0.09604 0.47120 1.06858 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ti 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 3.192502 -0.002660 20.163995 ( 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 0.055885 0.012985 23.370414 ( 0.0000, 0.0000, 0.0000) 9 O 3.184940 0.023873 22.700771 ( 0.0000, 0.0000, 0.0000) 10 O 1.244828 1.554550 21.389447 ( 0.0000, 0.0000, 0.0000) 11 O 5.146515 1.553482 21.422388 ( 0.0000, 0.0000, 0.0000) 12 O 0.109947 -0.003149 25.780516 ( 0.0000, 0.0000, 0.0000) 13 O 4.495420 1.533791 24.596134 ( 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 3.192978 3.111105 20.170997 ( 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 0.056194 3.095373 23.373323 ( 0.0000, 0.0000, 0.0000) 23 O 3.178753 3.086310 22.645231 ( 0.0000, 0.0000, 0.0000) 24 O 1.233823 4.664723 21.407923 ( 0.0000, 0.0000, 0.0000) 25 O 5.146924 4.653006 21.429006 ( 0.0000, 0.0000, 0.0000) 26 O 0.111651 3.109370 25.785626 ( 0.0000, 0.0000, 0.0000) 27 O 4.512015 4.653754 24.612264 ( 0.0000, 0.0000, 0.0000) 28 O 1.938987 4.690154 24.622237 ( 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 3.203007 6.216906 20.181835 ( 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 0.008667 6.222876 23.384518 ( 0.0000, 0.0000, 0.0000) 38 O 3.194574 6.215925 22.644060 ( 0.0000, 0.0000, 0.0000) 39 O 1.234782 7.770110 21.407702 ( 0.0000, 0.0000, 0.0000) 40 O 5.145695 7.782403 21.430095 ( 0.0000, 0.0000, 0.0000) 41 O 4.485053 7.814357 24.614236 ( 0.0000, 0.0000, 0.0000) 42 O 1.965214 7.763286 24.622776 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000828 -0.005933 21.424259 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186295 1.556614 21.442109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219635 0.006967 24.780004 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067820 1.545626 24.732438 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000914 3.115338 21.424775 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187391 4.663250 21.463790 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.039785 4.624529 24.647004 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009941 6.217804 21.416916 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.185479 7.768224 21.458823 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039831 7.815663 24.652095 ( 0.0000, 0.0000, 0.0000) 68 O 3.254051 6.212846 26.533566 ( 0.0000, 0.0000, 0.0000) 69 O 2.908316 2.832876 26.427564 ( 0.0000, 0.0000, 0.0000) 70 O 2.923364 0.252090 26.417856 ( 0.0000, 0.0000, 0.0000) 71 O 1.949141 1.566661 24.563196 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215682 6.203782 24.886696 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.239058 3.122170 24.798920 ( 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 05:32:34 -1.31 +inf -532.423197 4 1 iter: 2 05:33:36 -1.36 -2.04 -612.695625 37 1 iter: 3 05:34:38 -1.66 -1.25 -531.303776 37 1 iter: 4 05:35:40 -2.40 -2.34 -531.033911 3 1 iter: 5 05:36:42 -2.70 -2.63 -531.145556 3 1 iter: 6 05:37:43 -3.35 -2.48 -531.050844 3 1 iter: 7 05:38:45 -3.55 -2.60 -530.998316 3 1 iter: 8 05:39:47 -3.46 -2.85 -530.994557 3 1 iter: 9 05:40:49 -3.76 -2.78 -530.977004 3 1 iter: 10 05:41:51 -3.96 -3.02 -530.973905 3 1 iter: 11 05:42:53 -4.10 -3.04 -530.972120 3 1 iter: 12 05:43:55 -4.10 -3.05 -531.009364 2 1 iter: 13 05:44:57 -4.44 -2.79 -530.969795 3 1 iter: 14 05:45:59 -4.85 -3.36 -530.967808 3 1 iter: 15 05:47:00 -4.96 -3.55 -530.968902 2 1 iter: 16 05:48:02 -5.23 -3.64 -530.970304 2 1 iter: 17 05:49:04 -5.49 -3.52 -530.968111 3 1 iter: 18 05:50:06 -5.75 -3.74 -530.969429 3 1 iter: 19 05:51:08 -5.78 -3.70 -530.968796 3 1 iter: 20 05:52:10 -5.69 -3.57 -530.969296 3 1 iter: 21 05:53:12 -5.80 -3.69 -530.968261 2 1 iter: 22 05:54:14 -6.00 -4.09 -530.968897 2 1 iter: 23 05:55:16 -6.32 -4.02 -530.968005 2 1 iter: 24 05:56:17 -6.44 -4.23 -530.968072 2 1 iter: 25 05:57:19 -6.35 -4.27 -530.968191 2 1 iter: 26 05:58:21 -6.90 -4.44 -530.968074 2 1 iter: 27 05:59:23 -6.87 -4.37 -530.967898 2 1 iter: 28 06:00:25 -7.25 -4.25 -530.968124 2 1 iter: 29 06:01:27 -7.47 -4.55 -530.968057 2 1 Converged after 29 iterations. Dipole moment: (-76.957814, -57.022649, -0.571183) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +440.760433 Potential: -599.404558 External: +0.000000 XC: -395.672640 Entropy (-ST): -1.784110 Local: +24.240763 -------------------------- Free energy: -531.860113 Extrapolated: -530.968057 Dipole-layer corrected work functions: 5.685747, 7.418668 eV Fermi level: -6.55221 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.61190 0.42996 0 337 -6.60326 0.41662 0 338 -6.52334 0.28556 0 339 -6.50238 0.25196 1 336 -6.61318 0.43192 1 337 -6.56538 0.35526 1 338 -6.54668 0.32412 1 339 -6.51611 0.27381 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00319 0.00547 -0.31656 1 O 0.00475 0.00372 0.45624 2 O -0.45128 -0.00286 -0.66030 3 O 0.45404 -0.00377 -0.66106 4 O 0.02782 -0.03450 -0.15000 5 O -0.04353 0.10187 0.41632 6 O -0.01549 -0.00122 -0.04027 7 O 0.01289 0.00129 -0.06098 8 O -0.18810 -0.33137 -0.19011 9 O 0.04409 -0.16097 0.03430 10 O -0.08035 -0.00127 0.07677 11 O 0.06358 -0.01625 0.03377 12 O -0.39408 0.11662 0.23042 13 O 0.11147 -0.18902 0.06952 14 O -0.00309 0.00459 -0.33285 15 O -0.00028 0.00041 0.48324 16 O -0.45295 -0.00313 -0.65427 17 O 0.45110 -0.00385 -0.65411 18 O 0.02174 0.05552 -0.02075 19 O -0.04798 -0.13137 0.36622 20 O -0.03881 -0.00073 -0.03738 21 O 0.04014 0.00635 -0.03592 22 O -0.20404 0.34309 -0.08754 23 O -0.02830 0.26671 -0.65028 24 O -0.04860 0.08158 0.00702 25 O 0.08709 0.09294 -0.04438 26 O -0.47767 -0.18748 0.11376 27 O 0.37202 0.23512 0.46377 28 O -0.21371 0.20326 0.17276 29 O 0.00071 -0.00956 -0.34972 30 O -0.00656 -0.00449 0.51659 31 O -0.45405 0.00588 -0.65759 32 O 0.45398 0.00772 -0.65908 33 O -0.01934 -0.03184 -0.01536 34 O -0.05210 0.02248 0.29759 35 O -0.02305 0.00039 -0.05435 36 O 0.02658 -0.00867 -0.05799 37 O -0.05994 0.11471 0.04073 38 O 0.03635 -0.02530 -0.70158 39 O -0.01215 -0.07791 -0.01358 40 O 0.03470 -0.07985 -0.04351 41 O 0.14249 0.20295 0.45410 42 O -0.16438 -0.01545 0.10034 43 O 0.00370 -0.00212 1.43421 44 O -0.00065 -0.00077 1.41228 45 O 0.00267 0.00450 1.41282 46 Ru -0.00185 -0.00224 1.62309 47 Ru -0.00666 0.02806 -2.38243 48 Ru -0.01061 -0.02161 0.36282 49 Ru 0.02411 0.00262 -0.32931 50 Ru -0.03151 -0.05526 -0.19236 51 Ru 0.05524 -0.25923 -0.21987 52 Ru -0.06728 -0.05869 0.22078 53 Ru -0.15131 -0.11198 -0.15783 54 Ru -0.00176 -0.00071 1.63146 55 Ru 0.00218 -0.00108 -2.38118 56 Ru 0.00351 -0.03054 0.33198 57 Ru 0.01005 0.03015 -0.33719 58 Ru -0.02496 0.04499 -0.17266 59 Ru 0.03102 -0.01444 -0.31759 60 Ru 0.01827 -0.64066 -0.61778 61 Ru -0.00143 0.00260 1.64361 62 Ru -0.00600 -0.02797 -2.38791 63 Ru 0.02470 0.04636 0.39296 64 Ru 0.00785 -0.03796 -0.33887 65 Ru 0.00443 0.02905 0.11784 66 Ru 0.03049 0.20862 -0.20754 67 Ru -0.03347 0.60449 -0.50434 68 O 0.01818 0.05297 0.70994 69 O 0.40321 0.41957 0.32173 70 O 0.46988 -0.67906 0.50132 71 O 0.07565 -0.17989 -0.95394 72 Ti 0.22609 0.06461 0.36631 73 Ti -0.08052 -0.11798 0.85840 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ti 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 3.193222 -0.004146 20.158287 ( 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 0.047958 -0.000769 23.363932 ( 0.0000, 0.0000, 0.0000) 9 O 3.186636 0.017782 22.696448 ( 0.0000, 0.0000, 0.0000) 10 O 1.243121 1.554589 21.391603 ( 0.0000, 0.0000, 0.0000) 11 O 5.147458 1.552858 21.423358 ( 0.0000, 0.0000, 0.0000) 12 O 0.094025 -0.004110 25.785191 ( 0.0000, 0.0000, 0.0000) 13 O 4.507807 1.523281 24.598837 ( 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 3.193706 3.113009 20.170245 ( 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 0.047920 3.109411 23.370073 ( 0.0000, 0.0000, 0.0000) 23 O 3.177075 3.095303 22.609310 ( 0.0000, 0.0000, 0.0000) 24 O 1.232035 4.667091 21.407773 ( 0.0000, 0.0000, 0.0000) 25 O 5.149638 4.655839 21.427059 ( 0.0000, 0.0000, 0.0000) 26 O 0.093919 3.108030 25.788275 ( 0.0000, 0.0000, 0.0000) 27 O 4.538358 4.662918 24.628844 ( 0.0000, 0.0000, 0.0000) 28 O 1.916727 4.696868 24.628483 ( 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 3.202223 6.216008 20.181457 ( 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 0.006262 6.226954 23.391144 ( 0.0000, 0.0000, 0.0000) 38 O 3.195976 6.215018 22.608451 ( 0.0000, 0.0000, 0.0000) 39 O 1.234082 7.767730 21.407018 ( 0.0000, 0.0000, 0.0000) 40 O 5.146878 7.779963 21.428493 ( 0.0000, 0.0000, 0.0000) 41 O 4.498480 7.825108 24.630650 ( 0.0000, 0.0000, 0.0000) 42 O 1.951562 7.766354 24.626695 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001756 -0.010363 21.419962 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188728 1.551239 21.439741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211368 0.002303 24.790402 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075114 1.540298 24.727357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001738 3.119716 21.421111 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188938 4.661547 21.460739 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.043412 4.595609 24.623819 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009343 6.218542 21.419991 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186469 7.773409 21.456870 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.042229 7.845601 24.633103 ( 0.0000, 0.0000, 0.0000) 68 O 3.254619 6.214955 26.550968 ( 0.0000, 0.0000, 0.0000) 69 O 2.920817 2.845284 26.444123 ( 0.0000, 0.0000, 0.0000) 70 O 2.941848 0.226653 26.436325 ( 0.0000, 0.0000, 0.0000) 71 O 1.936567 1.557823 24.526267 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.223695 6.201248 24.911710 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.236255 3.128095 24.830235 ( 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 06:03:40 -1.34 +inf -532.787826 4 1 iter: 2 06:04:42 -1.33 -2.02 -622.265439 36 1 iter: 3 06:05:44 -1.60 -1.23 -531.669906 37 1 iter: 4 06:06:46 -2.38 -2.26 -531.302236 4 1 iter: 5 06:07:48 -2.70 -2.59 -531.329500 4 1 iter: 6 06:08:50 -3.34 -2.57 -531.272679 3 1 iter: 7 06:09:52 -3.74 -2.68 -531.236858 2 1 iter: 8 06:10:53 -3.49 -2.91 -531.237361 3 1 iter: 9 06:11:55 -3.94 -2.81 -531.219338 3 1 iter: 10 06:12:57 -4.02 -3.05 -531.224084 3 1 iter: 11 06:13:58 -4.24 -2.92 -531.218495 3 1 iter: 12 06:15:00 -4.13 -3.00 -531.219668 3 1 iter: 13 06:16:02 -4.57 -3.12 -531.211675 2 1 iter: 14 06:17:04 -4.73 -3.32 -531.212484 2 1 iter: 15 06:18:06 -5.10 -3.45 -531.211613 2 1 iter: 16 06:19:08 -5.49 -3.63 -531.211572 3 1 iter: 17 06:20:09 -5.66 -3.70 -531.210636 3 1 iter: 18 06:21:11 -6.04 -3.77 -531.211669 3 1 iter: 19 06:22:13 -6.00 -3.74 -531.210797 2 1 iter: 20 06:23:14 -6.07 -3.68 -531.211229 2 1 iter: 21 06:24:16 -6.09 -3.90 -531.210898 2 1 iter: 22 06:25:17 -6.12 -4.11 -531.210857 2 1 iter: 23 06:26:19 -6.26 -4.11 -531.210586 2 1 iter: 24 06:27:21 -6.47 -4.12 -531.211159 2 1 iter: 25 06:28:23 -6.46 -4.22 -531.210570 2 1 iter: 26 06:29:25 -6.75 -3.91 -531.210796 2 1 iter: 27 06:30:27 -6.85 -4.40 -531.210732 2 1 iter: 28 06:31:29 -6.91 -4.38 -531.210753 2 1 iter: 29 06:32:30 -7.05 -4.38 -531.210775 2 1 iter: 30 06:33:32 -6.90 -4.49 -531.211107 2 1 iter: 31 06:34:34 -7.24 -4.39 -531.210732 2 1 iter: 32 06:35:36 -7.46 -4.32 -531.210922 2 1 Converged after 32 iterations. Dipole moment: (-75.771734, -55.123825, -0.563686) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +447.268190 Potential: -604.697578 External: +0.000000 XC: -397.048108 Entropy (-ST): -1.777836 Local: +24.155492 -------------------------- Free energy: -532.099840 Extrapolated: -531.210922 Dipole-layer corrected work functions: 5.684938, 7.395114 eV Fermi level: -6.54003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.59534 0.42324 0 337 -6.58158 0.40161 0 338 -6.51070 0.28480 0 339 -6.49955 0.26677 1 336 -6.59092 0.41636 1 337 -6.56118 0.36846 1 338 -6.54792 0.34648 1 339 -6.52531 0.30885 No gap Forces in eV/Ang: 0 O -0.00312 0.00894 -0.32235 1 O 0.00417 0.00385 0.46256 2 O -0.45103 -0.00358 -0.66123 3 O 0.45360 -0.00453 -0.66187 4 O 0.03900 -0.01997 -0.14071 5 O -0.03926 0.09300 0.38252 6 O -0.01054 0.00251 -0.04092 7 O 0.00842 0.00514 -0.06013 8 O -0.12528 -0.07795 -0.24895 9 O 0.05901 -0.15124 0.24495 10 O -0.10734 -0.01348 0.08205 11 O 0.09002 -0.01666 0.01762 12 O -0.17222 0.37449 0.37230 13 O -0.25810 -0.00000 0.06553 14 O -0.00290 0.00483 -0.33801 15 O -0.00043 0.00081 0.49089 16 O -0.45355 -0.00387 -0.65246 17 O 0.45214 -0.00409 -0.65257 18 O 0.02494 0.03988 -0.06116 19 O -0.04408 -0.12480 0.31764 20 O -0.04378 0.00121 -0.03421 21 O 0.04492 0.00619 -0.03430 22 O -0.14751 0.08409 -0.16071 23 O 0.01660 0.19018 -0.05067 24 O -0.04100 0.09096 0.00871 25 O 0.08421 0.10565 -0.03935 26 O -0.26841 -0.45456 0.15251 27 O -0.27657 0.25084 0.46148 28 O 0.40916 0.23861 0.19066 29 O 0.00037 -0.01279 -0.34810 30 O -0.00526 -0.00421 0.52159 31 O -0.45520 0.00734 -0.65772 32 O 0.45501 0.00866 -0.65944 33 O -0.01097 -0.03458 -0.10126 34 O -0.04650 0.02366 0.27783 35 O -0.02004 -0.00562 -0.05856 36 O 0.02375 -0.01278 -0.06212 37 O -0.03725 0.09397 -0.16791 38 O 0.02316 -0.00311 -0.14197 39 O 0.01701 -0.06601 -0.01813 40 O 0.01501 -0.07596 -0.05833 41 O -0.17743 0.02363 0.36794 42 O 0.19878 -0.14010 0.03187 43 O 0.00375 -0.00151 1.44647 44 O -0.00110 -0.00293 1.41402 45 O 0.00319 0.00638 1.41575 46 Ru -0.00180 -0.00176 1.62852 47 Ru -0.00552 0.03786 -2.38695 48 Ru -0.01048 -0.02673 0.30644 49 Ru 0.02367 0.00326 -0.34154 50 Ru -0.02030 0.05019 -0.25085 51 Ru 0.00893 -0.32354 -0.30150 52 Ru 0.17545 0.10737 0.14372 53 Ru -0.61198 -0.04703 -0.09743 54 Ru -0.00177 -0.00234 1.63668 55 Ru 0.00141 -0.00187 -2.37448 56 Ru 0.00301 -0.04118 0.30843 57 Ru 0.01105 0.04194 -0.33184 58 Ru -0.01099 -0.07645 -0.23781 59 Ru 0.00704 0.04871 -0.58679 60 Ru -0.10478 -0.25341 -0.43191 61 Ru -0.00149 0.00365 1.64822 62 Ru -0.00624 -0.03764 -2.38985 63 Ru 0.02037 0.06117 0.38581 64 Ru 0.00903 -0.05196 -0.33912 65 Ru -0.01083 0.04456 0.14169 66 Ru 0.02945 0.25931 -0.36291 67 Ru -0.17148 0.08537 -0.32052 68 O -0.01666 0.05320 0.71686 69 O 0.34518 0.41192 0.28658 70 O 0.38310 -0.50371 0.34720 71 O 0.63065 -0.02794 -0.58416 72 Ti 0.18796 0.23372 0.12487 73 Ti -0.07028 -0.47754 0.61424 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ti 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 3.194459 -0.005645 20.151306 ( 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 0.039608 -0.011854 23.354201 ( 0.0000, 0.0000, 0.0000) 9 O 3.189140 0.010360 22.697095 ( 0.0000, 0.0000, 0.0000) 10 O 1.240105 1.554333 21.394559 ( 0.0000, 0.0000, 0.0000) 11 O 5.149520 1.552063 21.424229 ( 0.0000, 0.0000, 0.0000) 12 O 0.079466 0.001869 25.795220 ( 0.0000, 0.0000, 0.0000) 13 O 4.513236 1.515108 24.602107 ( 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 3.194718 3.115059 20.168340 ( 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 0.038946 3.120756 23.364188 ( 0.0000, 0.0000, 0.0000) 23 O 3.176140 3.105013 22.580331 ( 0.0000, 0.0000, 0.0000) 24 O 1.229951 4.670419 21.407695 ( 0.0000, 0.0000, 0.0000) 25 O 5.153090 4.659824 21.424774 ( 0.0000, 0.0000, 0.0000) 26 O 0.076457 3.098903 25.792811 ( 0.0000, 0.0000, 0.0000) 27 O 4.553868 4.674849 24.649787 ( 0.0000, 0.0000, 0.0000) 28 O 1.906185 4.706445 24.636784 ( 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 3.201446 6.214764 20.178874 ( 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 0.003744 6.231631 23.393582 ( 0.0000, 0.0000, 0.0000) 38 O 3.197430 6.214394 22.578689 ( 0.0000, 0.0000, 0.0000) 39 O 1.233945 7.764922 21.406075 ( 0.0000, 0.0000, 0.0000) 40 O 5.147911 7.776886 21.426113 ( 0.0000, 0.0000, 0.0000) 41 O 4.506311 7.833729 24.649356 ( 0.0000, 0.0000, 0.0000) 42 O 1.944396 7.766543 24.629965 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002691 -0.013031 21.412644 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190615 1.542253 21.433802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207663 0.000959 24.801773 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070908 1.535338 24.722302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002451 3.121874 21.414461 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190245 4.661070 21.448900 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.044475 4.569309 24.599066 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009024 6.219908 21.424672 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187716 7.781607 21.449636 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.041314 7.869560 24.613616 ( 0.0000, 0.0000, 0.0000) 68 O 3.254567 6.217584 26.574717 ( 0.0000, 0.0000, 0.0000) 69 O 2.935619 2.861392 26.463922 ( 0.0000, 0.0000, 0.0000) 70 O 2.962958 0.198669 26.455594 ( 0.0000, 0.0000, 0.0000) 71 O 1.936761 1.550595 24.488664 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.232955 6.202891 24.935371 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.232985 3.125267 24.863641 ( 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 06:37:50 -1.36 +inf -531.831161 4 1 iter: 2 06:38:51 -1.86 -2.37 -542.455831 3 1 iter: 3 06:39:53 -2.12 -1.61 -533.610533 3 1 iter: 4 06:40:55 -2.77 -1.91 -531.529048 4 1 iter: 5 06:41:57 -3.30 -2.49 -531.445491 4 1 iter: 6 06:42:59 -3.91 -2.69 -531.416431 3 1 iter: 7 06:44:00 -4.11 -2.77 -531.397030 3 1 iter: 8 06:45:02 -3.76 -2.90 -531.378766 3 1 iter: 9 06:46:04 -4.01 -3.09 -531.420565 3 1 iter: 10 06:47:06 -3.94 -2.75 -531.384318 3 1 iter: 11 06:48:08 -4.12 -2.96 -531.382102 3 1 iter: 12 06:49:09 -4.42 -2.99 -531.375861 3 1 iter: 13 06:50:11 -4.48 -3.22 -531.372373 3 1 iter: 14 06:51:13 -4.73 -3.58 -531.372221 3 1 iter: 15 06:52:14 -4.99 -3.43 -531.371792 2 1 iter: 16 06:53:16 -5.54 -3.71 -531.372253 2 1 iter: 17 06:54:18 -5.47 -3.50 -531.371905 2 1 iter: 18 06:55:19 -5.51 -3.56 -531.372089 3 1 iter: 19 06:56:21 -5.56 -3.69 -531.372097 3 1 iter: 20 06:57:23 -5.78 -3.90 -531.371787 2 1 iter: 21 06:58:25 -5.69 -3.99 -531.372367 2 1 iter: 22 06:59:26 -5.86 -3.85 -531.372178 2 1 iter: 23 07:00:28 -6.13 -4.02 -531.371971 2 1 iter: 24 07:01:30 -6.51 -4.23 -531.372166 2 1 iter: 25 07:02:31 -6.75 -4.00 -531.371981 2 1 iter: 26 07:03:33 -6.69 -4.24 -531.371774 2 1 iter: 27 07:04:35 -6.90 -4.27 -531.371878 2 1 iter: 28 07:05:36 -6.93 -4.47 -531.371842 2 1 iter: 29 07:06:38 -6.86 -4.62 -531.371749 2 1 iter: 30 07:07:40 -7.20 -4.32 -531.371812 2 1 iter: 31 07:08:41 -7.34 -4.64 -531.371777 2 1 iter: 32 07:09:43 -7.57 -4.50 -531.371787 2 1 Converged after 32 iterations. Dipole moment: (-73.696144, -54.061685, -0.564587) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +451.791239 Potential: -608.423587 External: +0.000000 XC: -397.963262 Entropy (-ST): -1.767479 Local: +24.107563 -------------------------- Free energy: -532.255526 Extrapolated: -531.371787 Dipole-layer corrected work functions: 5.685531, 7.398440 eV Fermi level: -6.54199 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.59972 0.42697 0 337 -6.57000 0.37973 0 338 -6.52904 0.31180 0 339 -6.49749 0.26038 1 336 -6.59561 0.42062 1 337 -6.57742 0.39179 1 338 -6.55648 0.35745 1 339 -6.52849 0.31087 No gap Forces in eV/Ang: 0 O -0.00247 0.01035 -0.33006 1 O 0.00324 0.00273 0.46389 2 O -0.45096 -0.00388 -0.66399 3 O 0.45291 -0.00479 -0.66451 4 O 0.02924 -0.00835 -0.17467 5 O -0.03536 0.08300 0.32636 6 O -0.00567 0.00740 -0.04093 7 O 0.00412 0.00975 -0.05714 8 O -0.09103 0.11536 -0.35507 9 O 0.08877 -0.16296 0.31203 10 O -0.08629 -0.02607 0.06137 11 O 0.06715 -0.01710 -0.02243 12 O -0.08914 0.44598 0.40662 13 O -0.46557 0.13050 0.03361 14 O -0.00239 0.00760 -0.34530 15 O -0.00100 0.00277 0.49126 16 O -0.45517 -0.00440 -0.65234 17 O 0.45422 -0.00415 -0.65264 18 O 0.02753 -0.00047 -0.11416 19 O -0.04013 -0.11774 0.24233 20 O -0.04768 0.00313 -0.03305 21 O 0.04850 0.00608 -0.03372 22 O -0.11056 -0.18643 -0.27928 23 O 0.11286 0.09979 0.16114 24 O -0.02645 0.07093 -0.01210 25 O 0.04870 0.10431 -0.05761 26 O -0.21526 -0.58445 0.09766 27 O -0.53495 0.26196 0.42531 28 O 0.66641 0.20747 0.21654 29 O 0.00016 -0.01739 -0.34567 30 O -0.00396 -0.00431 0.51631 31 O -0.45687 0.00828 -0.65961 32 O 0.45660 0.00899 -0.66147 33 O 0.00025 -0.01748 -0.20264 34 O -0.04187 0.02356 0.25520 35 O -0.01585 -0.01286 -0.06253 36 O 0.01941 -0.01774 -0.06524 37 O -0.01906 0.05610 -0.21899 38 O 0.02367 0.02909 0.16721 39 O 0.04478 -0.02248 -0.03928 40 O -0.01317 -0.05919 -0.09401 41 O -0.34733 -0.12650 0.27614 42 O 0.29582 -0.17470 0.02895 43 O 0.00356 -0.00148 1.45446 44 O -0.00163 -0.00366 1.41061 45 O 0.00333 0.00748 1.41384 46 Ru -0.00156 -0.00134 1.63320 47 Ru -0.00372 0.04879 -2.40024 48 Ru -0.00868 -0.02949 0.19872 49 Ru 0.02090 0.00628 -0.37274 50 Ru 0.00303 0.10706 -0.23221 51 Ru -0.03778 -0.23761 -0.19277 52 Ru 0.23353 0.20364 0.09100 53 Ru -0.55953 -0.03852 -0.03506 54 Ru -0.00165 -0.00277 1.64135 55 Ru 0.00111 -0.00236 -2.37791 56 Ru 0.00402 -0.05476 0.25425 57 Ru 0.01046 0.05684 -0.33147 58 Ru 0.00877 -0.14042 -0.23918 59 Ru -0.00945 0.09513 -0.57666 60 Ru -0.09370 0.21952 -0.07325 61 Ru -0.00130 0.00350 1.65140 62 Ru -0.00602 -0.04876 -2.40154 63 Ru 0.01610 0.07675 0.33828 64 Ru 0.00853 -0.06959 -0.34672 65 Ru -0.00860 0.05787 0.11299 66 Ru 0.02289 0.18426 -0.32910 67 Ru -0.14346 -0.32131 -0.01575 68 O -0.03939 0.06103 0.51416 69 O 0.28470 0.33031 0.52021 70 O 0.27932 -0.39572 0.22842 71 O 0.63036 0.00733 -0.30082 72 Ti 0.15543 0.28369 0.15587 73 Ti -0.02442 -0.52409 0.12332 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ti Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.195791 -0.006981 20.142765 ( 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 0.031403 -0.018735 23.340518 ( 0.0000, 0.0000, 0.0000) 9 O 3.192664 0.001786 22.701638 ( 0.0000, 0.0000, 0.0000) 10 O 1.236688 1.553697 21.397664 ( 0.0000, 0.0000, 0.0000) 11 O 5.151846 1.551156 21.424363 ( 0.0000, 0.0000, 0.0000) 12 O 0.066164 0.012731 25.808952 ( 0.0000, 0.0000, 0.0000) 13 O 4.511245 1.510351 24.605096 ( 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 3.195954 3.116496 20.164864 ( 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 0.030002 3.126337 23.354664 ( 0.0000, 0.0000, 0.0000) 23 O 3.177461 3.113951 22.557762 ( 0.0000, 0.0000, 0.0000) 24 O 1.227927 4.673976 21.407277 ( 0.0000, 0.0000, 0.0000) 25 O 5.156370 4.664522 21.421901 ( 0.0000, 0.0000, 0.0000) 26 O 0.058863 3.083143 25.797378 ( 0.0000, 0.0000, 0.0000) 27 O 4.559761 4.688596 24.672898 ( 0.0000, 0.0000, 0.0000) 28 O 1.906197 4.717052 24.646856 ( 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 3.200858 6.213630 20.173339 ( 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 0.001419 6.236074 23.392995 ( 0.0000, 0.0000, 0.0000) 38 O 3.199007 6.214466 22.556564 ( 0.0000, 0.0000, 0.0000) 39 O 1.234580 7.762588 21.404583 ( 0.0000, 0.0000, 0.0000) 40 O 5.148414 7.773648 21.422593 ( 0.0000, 0.0000, 0.0000) 41 O 4.508087 7.838676 24.668292 ( 0.0000, 0.0000, 0.0000) 42 O 1.941959 7.764529 24.633203 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003260 -0.013771 21.403775 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191448 1.532551 21.427568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207265 0.002911 24.812742 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061798 1.530507 24.718018 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002796 3.121728 21.405922 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191165 4.662088 21.432255 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.044569 4.552561 24.579506 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008796 6.221893 21.429807 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189018 7.790196 21.439986 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039290 7.883778 24.598901 ( 0.0000, 0.0000, 0.0000) 68 O 3.253884 6.220690 26.599526 ( 0.0000, 0.0000, 0.0000) 69 O 2.951392 2.878654 26.490067 ( 0.0000, 0.0000, 0.0000) 70 O 2.984034 0.170157 26.474110 ( 0.0000, 0.0000, 0.0000) 71 O 1.943468 1.544422 24.454220 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.242657 6.207808 24.958903 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.230252 3.116842 24.890070 ( 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 07:11:57 -1.43 +inf -532.000020 4 1 iter: 2 07:12:59 -1.86 -2.33 -544.436247 4 1 iter: 3 07:14:01 -2.05 -1.59 -534.449316 3 1 iter: 4 07:15:03 -2.74 -1.85 -531.597613 4 1 iter: 5 07:16:05 -3.40 -2.61 -531.546314 3 1 iter: 6 07:17:06 -3.92 -2.78 -531.526951 3 1 iter: 7 07:18:08 -4.11 -2.89 -531.515589 3 1 iter: 8 07:19:09 -3.86 -3.00 -531.503711 3 1 iter: 9 07:20:11 -4.00 -3.19 -531.503315 3 1 iter: 10 07:21:13 -4.14 -3.22 -531.527364 3 1 iter: 11 07:22:14 -4.47 -2.81 -531.504987 3 1 iter: 12 07:23:16 -4.56 -3.17 -531.501265 3 1 iter: 13 07:24:17 -4.56 -3.32 -531.499565 3 1 iter: 14 07:25:19 -4.82 -3.49 -531.499749 2 1 iter: 15 07:26:20 -5.31 -3.45 -531.499330 2 1 iter: 16 07:27:22 -5.47 -3.61 -531.499632 2 1 iter: 17 07:28:24 -5.22 -3.54 -531.501717 3 1 iter: 18 07:29:25 -5.55 -3.43 -531.499339 3 1 iter: 19 07:30:27 -5.82 -3.84 -531.499262 3 1 iter: 20 07:31:28 -6.06 -3.94 -531.499238 2 1 iter: 21 07:32:30 -5.91 -4.01 -531.499869 2 1 iter: 22 07:33:31 -6.21 -3.81 -531.499482 2 1 iter: 23 07:34:33 -6.49 -4.05 -531.499465 2 1 iter: 24 07:35:35 -6.26 -4.06 -531.499187 2 1 iter: 25 07:36:37 -6.90 -4.22 -531.499214 2 1 iter: 26 07:37:38 -6.77 -4.51 -531.499192 2 1 iter: 27 07:38:40 -7.14 -4.30 -531.499306 2 1 iter: 28 07:39:42 -7.11 -4.54 -531.499195 2 1 iter: 29 07:40:44 -7.58 -4.37 -531.499254 2 1 Converged after 29 iterations. Dipole moment: (-71.246628, -53.719620, -0.574787) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +452.512312 Potential: -609.079777 External: +0.000000 XC: -398.139007 Entropy (-ST): -1.754913 Local: +24.084675 -------------------------- Free energy: -532.376710 Extrapolated: -531.499254 Dipole-layer corrected work functions: 5.684979, 7.428835 eV Fermi level: -6.55691 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.62080 0.43634 0 337 -6.57604 0.36512 0 338 -6.54532 0.31405 0 339 -6.51103 0.25818 1 336 -6.62202 0.43818 1 337 -6.59490 0.39591 1 338 -6.56943 0.35418 1 339 -6.54140 0.30754 No gap Forces in eV/Ang: 0 O -0.00157 0.00851 -0.33474 1 O 0.00202 0.00120 0.46135 2 O -0.44938 -0.00444 -0.66526 3 O 0.45061 -0.00523 -0.66566 4 O 0.00741 0.01456 -0.21705 5 O -0.03078 0.07698 0.25851 6 O 0.00049 0.01221 -0.04148 7 O -0.00159 0.01405 -0.05393 8 O -0.07083 0.27809 -0.35066 9 O 0.10184 -0.14493 0.29326 10 O -0.01755 -0.03307 0.00937 11 O 0.01385 -0.01707 -0.07705 12 O -0.01403 0.39254 0.23186 13 O -0.52395 0.20304 0.01988 14 O -0.00173 0.01266 -0.34891 15 O -0.00190 0.00411 0.48768 16 O -0.45539 -0.00490 -0.65152 17 O 0.45495 -0.00429 -0.65200 18 O 0.02171 -0.06171 -0.13354 19 O -0.03500 -0.11549 0.15479 20 O -0.04928 0.00418 -0.03168 21 O 0.04985 0.00571 -0.03200 22 O -0.05813 -0.35638 -0.28687 23 O 0.13269 -0.02106 0.31977 24 O -0.00893 0.02781 -0.04016 25 O 0.00788 0.08864 -0.09346 26 O -0.09004 -0.48459 -0.16431 27 O -0.53877 0.15768 0.37382 28 O 0.56854 0.16157 0.22624 29 O -0.00000 -0.02192 -0.33920 30 O -0.00307 -0.00405 0.50477 31 O -0.45670 0.00959 -0.66039 32 O 0.45648 0.00969 -0.66223 33 O 0.00498 0.01986 -0.27548 34 O -0.03719 0.02143 0.24330 35 O -0.00895 -0.01910 -0.06607 36 O 0.01189 -0.02218 -0.06747 37 O -0.00975 0.01173 -0.16832 38 O 0.01901 0.06721 0.28424 39 O 0.06198 0.03238 -0.06363 40 O -0.03573 -0.03107 -0.12656 41 O -0.32697 -0.23860 0.17489 42 O 0.25166 -0.13547 0.03915 43 O 0.00316 -0.00145 1.46401 44 O -0.00186 -0.00467 1.41091 45 O 0.00311 0.00868 1.41555 46 Ru -0.00120 -0.00078 1.63645 47 Ru -0.00208 0.05782 -2.40601 48 Ru -0.00501 -0.02827 0.07475 49 Ru 0.01664 0.00951 -0.41354 50 Ru 0.01392 0.09894 -0.16491 51 Ru -0.05556 -0.10161 -0.02432 52 Ru 0.18106 0.16975 0.11587 53 Ru -0.31927 -0.08622 0.05570 54 Ru -0.00147 -0.00378 1.64470 55 Ru 0.00094 -0.00291 -2.37377 56 Ru 0.00664 -0.06952 0.19202 57 Ru 0.00910 0.07484 -0.33431 58 Ru 0.01282 -0.12377 -0.17904 59 Ru -0.01524 0.11101 -0.39256 60 Ru -0.02345 0.48897 0.27912 61 Ru -0.00101 0.00379 1.65301 62 Ru -0.00551 -0.05742 -2.40577 63 Ru 0.01299 0.09013 0.26706 64 Ru 0.00733 -0.08770 -0.35842 65 Ru -0.00037 0.06400 0.05275 66 Ru 0.01735 0.05021 -0.17939 67 Ru -0.06963 -0.39402 0.24037 68 O -0.02282 0.09985 0.38621 69 O 0.25521 0.26375 0.49867 70 O 0.18682 -0.29272 0.05694 71 O 0.47014 0.06937 0.03029 72 Ti 0.11313 0.26684 0.18108 73 Ti -0.08646 -0.43780 -0.04439 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru 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 3.196940 -0.007766 20.131558 ( 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 0.023172 -0.019447 23.323180 ( 0.0000, 0.0000, 0.0000) 9 O 3.197420 -0.007867 22.710127 ( 0.0000, 0.0000, 0.0000) 10 O 1.233886 1.552583 21.400181 ( 0.0000, 0.0000, 0.0000) 11 O 5.153759 1.550089 21.422910 ( 0.0000, 0.0000, 0.0000) 12 O 0.054752 0.028086 25.823332 ( 0.0000, 0.0000, 0.0000) 13 O 4.501051 1.509733 24.607996 ( 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 3.197335 3.116383 20.159653 ( 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 0.021570 3.124800 23.341928 ( 0.0000, 0.0000, 0.0000) 23 O 3.180670 3.120718 22.544051 ( 0.0000, 0.0000, 0.0000) 24 O 1.226111 4.677258 21.406104 ( 0.0000, 0.0000, 0.0000) 25 O 5.159143 4.669945 21.417656 ( 0.0000, 0.0000, 0.0000) 26 O 0.042897 3.062543 25.796861 ( 0.0000, 0.0000, 0.0000) 27 O 4.556629 4.702355 24.698807 ( 0.0000, 0.0000, 0.0000) 28 O 1.914228 4.728715 24.659304 ( 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 3.200434 6.213202 20.163727 ( 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 -0.000761 6.239895 23.390202 ( 0.0000, 0.0000, 0.0000) 38 O 3.200654 6.215827 22.542146 ( 0.0000, 0.0000, 0.0000) 39 O 1.236205 7.761382 21.402118 ( 0.0000, 0.0000, 0.0000) 40 O 5.148168 7.770490 21.417313 ( 0.0000, 0.0000, 0.0000) 41 O 4.504838 7.838582 24.687083 ( 0.0000, 0.0000, 0.0000) 42 O 1.943445 7.760907 24.636725 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003502 -0.013004 21.393812 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191246 1.523263 21.422714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.209332 0.006955 24.824690 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050181 1.524532 24.715746 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002902 3.119862 21.396020 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191712 4.664773 21.412662 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.044718 4.546792 24.568753 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008549 6.224679 21.434767 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190408 7.797693 21.429648 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.036841 7.890137 24.591166 ( 0.0000, 0.0000, 0.0000) 68 O 3.253112 6.225288 26.627008 ( 0.0000, 0.0000, 0.0000) 69 O 2.969197 2.897726 26.520387 ( 0.0000, 0.0000, 0.0000) 70 O 3.005013 0.141043 26.489999 ( 0.0000, 0.0000, 0.0000) 71 O 1.955915 1.540550 24.426496 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.252704 6.216181 24.982363 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.225898 3.103115 24.912217 ( 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 07:42:57 -1.46 +inf -533.226509 4 1 iter: 2 07:43:59 -1.26 -2.01 -645.798242 36 1 iter: 3 07:45:01 -1.68 -1.13 -544.879448 37 1 iter: 4 07:46:03 -1.63 -1.58 -532.114294 4 1 iter: 5 07:47:04 -2.42 -2.23 -531.951083 4 1 iter: 6 07:48:06 -3.07 -2.33 -531.683124 4 1 iter: 7 07:49:08 -3.24 -2.72 -531.655900 3 1 iter: 8 07:50:09 -3.74 -2.87 -531.651390 3 1 iter: 9 07:51:11 -3.41 -2.84 -531.647113 3 1 iter: 10 07:52:13 -3.68 -2.80 -531.618705 3 1 iter: 11 07:53:14 -4.05 -3.08 -531.631797 3 1 iter: 12 07:54:16 -4.23 -2.93 -531.627813 3 1 iter: 13 07:55:18 -4.14 -2.97 -531.619700 3 1 iter: 14 07:56:19 -4.10 -3.13 -531.613404 3 1 iter: 15 07:57:22 -4.37 -3.27 -531.612286 2 1 iter: 16 07:58:24 -4.80 -3.49 -531.612488 3 1 iter: 17 07:59:26 -5.24 -3.39 -531.611657 2 1 iter: 18 08:00:27 -5.08 -3.60 -531.611645 3 1 iter: 19 08:01:29 -5.67 -3.76 -531.611567 3 1 iter: 20 08:02:31 -5.53 -3.70 -531.611467 2 1 iter: 21 08:03:32 -5.53 -4.04 -531.612597 2 1 iter: 22 08:04:34 -6.17 -3.72 -531.611707 2 1 iter: 23 08:05:36 -6.61 -4.14 -531.611731 2 1 iter: 24 08:06:37 -6.52 -4.13 -531.611927 2 1 iter: 25 08:07:39 -6.25 -3.98 -531.611680 2 1 iter: 26 08:08:41 -6.45 -4.28 -531.611509 2 1 iter: 27 08:09:43 -6.89 -4.61 -531.611505 2 1 iter: 28 08:10:44 -7.09 -4.68 -531.611511 2 1 iter: 29 08:11:46 -7.39 -4.61 -531.611593 2 1 iter: 30 08:12:47 -7.71 -4.75 -531.611560 2 1 Converged after 30 iterations. Dipole moment: (-68.699842, -54.044933, -0.588415) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +450.176362 Potential: -607.282242 External: +0.000000 XC: -397.716946 Entropy (-ST): -1.741642 Local: +24.082087 -------------------------- Free energy: -532.482381 Extrapolated: -531.611560 Dipole-layer corrected work functions: 5.684862, 7.470063 eV Fermi level: -6.57746 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.64970 0.44876 0 337 -6.58796 0.35082 0 338 -6.55775 0.30059 0 339 -6.53132 0.25777 1 336 -6.63937 0.43334 1 337 -6.61933 0.40212 1 338 -6.58758 0.35018 1 339 -6.55956 0.30357 No gap Forces in eV/Ang: 0 O -0.00067 0.00478 -0.33418 1 O 0.00079 -0.00091 0.45260 2 O -0.44847 -0.00488 -0.66664 3 O 0.44897 -0.00552 -0.66693 4 O -0.00224 0.06319 -0.14335 5 O -0.02549 0.07742 0.17460 6 O 0.00838 0.01801 -0.04611 7 O -0.00903 0.01925 -0.05419 8 O -0.08182 0.20612 -0.18469 9 O 0.10654 -0.10004 0.16729 10 O 0.07315 -0.03184 -0.06612 11 O -0.05844 -0.01374 -0.14086 12 O 0.04268 0.15679 0.09331 13 O -0.44640 0.19689 0.03785 14 O -0.00125 0.01763 -0.34653 15 O -0.00290 0.00596 0.47848 16 O -0.45558 -0.00523 -0.65133 17 O 0.45571 -0.00438 -0.65198 18 O 0.00581 -0.12726 -0.09471 19 O -0.02880 -0.12265 0.05461 20 O -0.04874 0.00363 -0.03249 21 O 0.04894 0.00403 -0.03196 22 O -0.04826 -0.35640 -0.16002 23 O 0.10506 -0.06858 0.18913 24 O 0.01022 -0.02360 -0.07192 25 O -0.01157 0.04328 -0.13193 26 O 0.01197 -0.30383 -0.38193 27 O -0.31504 -0.01716 0.23203 28 O 0.23350 -0.01980 0.16281 29 O -0.00029 -0.02575 -0.33150 30 O -0.00263 -0.00445 0.48548 31 O -0.45612 0.01068 -0.66168 32 O 0.45612 0.01030 -0.66335 33 O -0.01470 0.08740 -0.23839 34 O -0.03190 0.01687 0.24470 35 O 0.00145 -0.02430 -0.07301 36 O 0.00047 -0.02612 -0.07325 37 O -0.00837 -0.03768 -0.03229 38 O 0.02187 0.07583 0.21782 39 O 0.06152 0.07627 -0.08564 40 O -0.03311 0.00666 -0.14022 41 O -0.18620 -0.19605 0.08121 42 O 0.12407 -0.03646 0.03142 43 O 0.00263 -0.00150 1.47021 44 O -0.00177 -0.00512 1.40908 45 O 0.00267 0.00915 1.41507 46 Ru -0.00085 -0.00092 1.63687 47 Ru -0.00073 0.06577 -2.41489 48 Ru -0.00057 -0.02149 -0.06578 49 Ru 0.01173 0.01402 -0.46137 50 Ru 0.01419 0.04716 -0.05826 51 Ru -0.04556 0.04482 0.17339 52 Ru 0.05526 0.04592 0.07178 53 Ru -0.01992 -0.14304 0.04522 54 Ru -0.00129 -0.00403 1.64547 55 Ru 0.00072 -0.00267 -2.37440 56 Ru 0.01024 -0.09069 0.12362 57 Ru 0.00769 0.09888 -0.34667 58 Ru 0.00353 -0.04157 -0.04149 59 Ru -0.00491 0.05509 -0.09041 60 Ru 0.03428 0.47421 0.46683 61 Ru -0.00072 0.00406 1.65254 62 Ru -0.00489 -0.06507 -2.41421 63 Ru 0.01152 0.10487 0.16182 64 Ru 0.00607 -0.10929 -0.38032 65 Ru 0.01260 0.05579 -0.04074 66 Ru 0.01379 -0.06937 0.01758 67 Ru 0.03398 -0.20207 0.33574 68 O -0.03374 0.15585 0.19232 69 O 0.21216 0.18424 0.31543 70 O 0.13610 -0.16477 0.02597 71 O 0.18820 0.06216 0.30466 72 Ti 0.00143 0.14678 0.22301 73 Ti -0.15619 -0.17933 0.05373 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru 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 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 3.197708 -0.006856 20.121854 ( 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 0.016029 -0.016679 23.308913 ( 0.0000, 0.0000, 0.0000) 9 O 3.202641 -0.016040 22.718805 ( 0.0000, 0.0000, 0.0000) 10 O 1.233629 1.551244 21.400371 ( 0.0000, 0.0000, 0.0000) 11 O 5.153770 1.549128 21.419047 ( 0.0000, 0.0000, 0.0000) 12 O 0.048227 0.040678 25.834782 ( 0.0000, 0.0000, 0.0000) 13 O 4.485673 1.513095 24.610823 ( 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 3.198305 3.113687 20.154615 ( 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 0.014948 3.117315 23.331064 ( 0.0000, 0.0000, 0.0000) 23 O 3.184626 3.124060 22.538247 ( 0.0000, 0.0000, 0.0000) 24 O 1.225140 4.678893 21.403870 ( 0.0000, 0.0000, 0.0000) 25 O 5.160838 4.674246 21.412188 ( 0.0000, 0.0000, 0.0000) 26 O 0.032778 3.043194 25.788828 ( 0.0000, 0.0000, 0.0000) 27 O 4.548745 4.710560 24.720054 ( 0.0000, 0.0000, 0.0000) 28 O 1.923568 4.735384 24.670401 ( 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 3.199745 6.214842 20.153095 ( 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 -0.002398 6.241599 23.387929 ( 0.0000, 0.0000, 0.0000) 38 O 3.202195 6.218134 22.536702 ( 0.0000, 0.0000, 0.0000) 39 O 1.238446 7.762084 21.398782 ( 0.0000, 0.0000, 0.0000) 40 O 5.147452 7.768599 21.411102 ( 0.0000, 0.0000, 0.0000) 41 O 4.499263 7.835089 24.701022 ( 0.0000, 0.0000, 0.0000) 42 O 1.946860 7.757952 24.639548 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003439 -0.011689 21.386214 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190315 1.518018 21.422998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211659 0.010166 24.833719 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041906 1.517694 24.714757 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002976 3.118040 21.388997 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192031 4.667344 21.398286 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.045332 4.551425 24.570481 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008126 6.227578 21.437061 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191613 7.801321 21.423286 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035903 7.891281 24.592194 ( 0.0000, 0.0000, 0.0000) 68 O 3.251836 6.231563 26.649019 ( 0.0000, 0.0000, 0.0000) 69 O 2.985173 2.914028 26.545476 ( 0.0000, 0.0000, 0.0000) 70 O 3.021643 0.118837 26.501361 ( 0.0000, 0.0000, 0.0000) 71 O 1.968014 1.539135 24.414541 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.258971 6.224333 25.001748 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.219724 3.090899 24.929275 ( 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 08:15:01 -1.67 +inf -533.025141 4 1 iter: 2 08:16:02 -1.33 -2.03 -636.523814 37 1 iter: 3 08:17:04 -1.80 -1.15 -546.831758 36 1 iter: 4 08:18:06 -1.72 -1.55 -531.812064 4 1 iter: 5 08:19:08 -2.59 -2.54 -531.848044 4 1 iter: 6 08:20:09 -3.15 -2.49 -531.718190 3 1 iter: 7 08:21:11 -3.27 -2.89 -531.733439 3 1 iter: 8 08:22:12 -3.89 -2.70 -531.720776 3 1 iter: 9 08:23:14 -3.67 -2.84 -531.688983 3 1 iter: 10 08:24:15 -3.89 -3.08 -531.681621 2 1 iter: 11 08:25:17 -4.17 -3.29 -531.698018 2 1 iter: 12 08:26:19 -4.44 -2.95 -531.684661 3 1 iter: 13 08:27:20 -4.57 -3.18 -531.680408 3 1 iter: 14 08:28:22 -4.47 -3.31 -531.677832 3 1 iter: 15 08:29:24 -4.39 -3.52 -531.677857 3 1 iter: 16 08:30:25 -4.61 -3.64 -531.677348 2 1 iter: 17 08:31:27 -5.14 -3.46 -531.677282 2 1 iter: 18 08:32:28 -5.30 -3.69 -531.677055 3 1 iter: 19 08:33:30 -5.78 -3.56 -531.677067 3 1 iter: 20 08:34:31 -5.23 -3.59 -531.676939 2 1 iter: 21 08:35:33 -5.11 -3.60 -531.677690 2 1 iter: 22 08:36:34 -5.68 -4.04 -531.677529 2 1 iter: 23 08:37:36 -6.14 -4.17 -531.677956 2 1 iter: 24 08:38:38 -6.53 -3.94 -531.677794 2 1 iter: 25 08:39:39 -6.58 -4.04 -531.677352 2 1 iter: 26 08:40:41 -6.61 -4.29 -531.677452 2 1 iter: 27 08:41:43 -6.74 -4.31 -531.677302 2 1 iter: 28 08:42:44 -6.86 -4.38 -531.677151 2 1 iter: 29 08:43:46 -6.76 -4.15 -531.677739 2 1 iter: 30 08:44:47 -6.81 -4.14 -531.677354 2 1 iter: 31 08:45:49 -7.38 -4.60 -531.677344 2 1 iter: 32 08:46:51 -7.50 -4.60 -531.677430 2 1 Converged after 32 iterations. Dipole moment: (-66.889034, -54.418066, -0.598051) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +447.179730 Potential: -604.929212 External: +0.000000 XC: -397.153337 Entropy (-ST): -1.731289 Local: +24.091034 -------------------------- Free energy: -532.543074 Extrapolated: -531.677430 Dipole-layer corrected work functions: 5.684784, 7.499221 eV Fermi level: -6.59200 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67090 0.45841 0 337 -6.59524 0.33873 0 338 -6.56352 0.28617 0 339 -6.54696 0.25950 1 336 -6.64335 0.41708 1 337 -6.63486 0.40369 1 338 -6.60070 0.34782 1 339 -6.57282 0.30146 No gap Forces in eV/Ang: 0 O -0.00009 0.00147 -0.33182 1 O -0.00022 -0.00320 0.44320 2 O -0.44834 -0.00520 -0.66651 3 O 0.44833 -0.00573 -0.66672 4 O -0.00587 0.07566 -0.01521 5 O -0.01997 0.08172 0.11027 6 O 0.01573 0.02269 -0.05757 7 O -0.01611 0.02330 -0.06194 8 O -0.05019 0.08648 0.01229 9 O 0.12284 -0.08045 0.01414 10 O 0.09576 -0.02472 -0.10547 11 O -0.08426 -0.00632 -0.17107 12 O 0.07468 0.00561 0.06593 13 O -0.25533 0.12106 0.04800 14 O -0.00093 0.02014 -0.34134 15 O -0.00364 0.00728 0.47091 16 O -0.45531 -0.00544 -0.65051 17 O 0.45597 -0.00444 -0.65121 18 O -0.01393 -0.12195 -0.01843 19 O -0.02267 -0.13510 -0.01130 20 O -0.04790 0.00173 -0.03448 21 O 0.04736 0.00125 -0.03379 22 O -0.04401 -0.13659 0.11847 23 O 0.10203 -0.06171 0.07970 24 O 0.02379 -0.04441 -0.08355 25 O -0.00674 -0.01330 -0.14049 26 O 0.08370 -0.03588 -0.45021 27 O -0.03675 -0.13069 0.15574 28 O -0.06852 -0.12153 0.14536 29 O -0.00051 -0.02770 -0.32728 30 O -0.00234 -0.00531 0.46704 31 O -0.45522 0.01153 -0.66200 32 O 0.45548 0.01086 -0.66335 33 O -0.02538 0.08529 -0.08416 34 O -0.02579 0.01322 0.24559 35 O 0.01170 -0.02572 -0.08381 36 O -0.01098 -0.02674 -0.08369 37 O 0.00100 -0.06902 0.10658 38 O 0.02156 0.05892 0.07264 39 O 0.04724 0.08111 -0.09248 40 O -0.02116 0.03069 -0.12480 41 O 0.01807 -0.09599 -0.02280 42 O -0.00396 0.04729 0.03293 43 O 0.00221 -0.00117 1.47743 44 O -0.00145 -0.00628 1.41109 45 O 0.00222 0.00927 1.41780 46 Ru -0.00059 -0.00125 1.63581 47 Ru 0.00003 0.07157 -2.42076 48 Ru 0.00351 -0.00838 -0.15568 49 Ru 0.00754 0.01888 -0.49502 50 Ru 0.00316 -0.00115 0.02196 51 Ru -0.00745 0.10406 0.25081 52 Ru -0.04173 -0.07214 0.03932 53 Ru 0.09667 -0.19160 -0.04860 54 Ru -0.00117 -0.00408 1.64404 55 Ru 0.00028 -0.00204 -2.37542 56 Ru 0.01341 -0.11397 0.07867 57 Ru 0.00713 0.11844 -0.36106 58 Ru -0.00987 0.03826 0.08603 59 Ru 0.01042 -0.01374 0.18810 60 Ru -0.00248 0.22087 0.36808 61 Ru -0.00057 0.00457 1.65120 62 Ru -0.00433 -0.07022 -2.41985 63 Ru 0.01005 0.11914 0.06553 64 Ru 0.00544 -0.12546 -0.40225 65 Ru 0.02096 0.02964 -0.10630 66 Ru 0.01174 -0.10251 0.14558 67 Ru 0.07565 0.00455 0.26188 68 O -0.01704 0.16512 0.14878 69 O 0.22157 0.13933 0.22649 70 O 0.05816 -0.07294 0.07763 71 O -0.08896 0.04324 0.48554 72 Ti -0.07751 -0.00312 0.25899 73 Ti -0.14002 0.09318 0.16025 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru 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 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 3.198087 -0.004947 20.116311 ( 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 0.011171 -0.013576 23.301178 ( 0.0000, 0.0000, 0.0000) 9 O 3.208007 -0.022286 22.724249 ( 0.0000, 0.0000, 0.0000) 10 O 1.235057 1.550019 21.398581 ( 0.0000, 0.0000, 0.0000) 11 O 5.152366 1.548475 21.413659 ( 0.0000, 0.0000, 0.0000) 12 O 0.046046 0.048460 25.843238 ( 0.0000, 0.0000, 0.0000) 13 O 4.471812 1.517352 24.613356 ( 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 3.198577 3.110013 20.151519 ( 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 0.010333 3.110985 23.327644 ( 0.0000, 0.0000, 0.0000) 23 O 3.188932 3.125012 22.537184 ( 0.0000, 0.0000, 0.0000) 24 O 1.225032 4.679096 21.401070 ( 0.0000, 0.0000, 0.0000) 25 O 5.161791 4.676424 21.406478 ( 0.0000, 0.0000, 0.0000) 26 O 0.028623 3.031331 25.776223 ( 0.0000, 0.0000, 0.0000) 27 O 4.542884 4.712848 24.735299 ( 0.0000, 0.0000, 0.0000) 28 O 1.928561 4.737012 24.679605 ( 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 3.198876 6.217223 20.145795 ( 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 -0.003269 6.241293 23.388380 ( 0.0000, 0.0000, 0.0000) 38 O 3.203476 6.220488 22.535403 ( 0.0000, 0.0000, 0.0000) 39 O 1.240604 7.763897 21.395158 ( 0.0000, 0.0000, 0.0000) 40 O 5.146682 7.768053 21.405258 ( 0.0000, 0.0000, 0.0000) 41 O 4.496116 7.831312 24.708488 ( 0.0000, 0.0000, 0.0000) 42 O 1.949254 7.756929 24.641745 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003388 -0.010803 21.382082 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189699 1.516521 21.427310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212648 0.010775 24.839387 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037646 1.510239 24.712912 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003226 3.117573 21.386502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192408 4.668543 21.393124 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.045127 4.557847 24.577659 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007524 6.229762 21.436463 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192538 7.801854 21.421908 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.036401 7.891599 24.597284 ( 0.0000, 0.0000, 0.0000) 68 O 3.250807 6.238180 26.665216 ( 0.0000, 0.0000, 0.0000) 69 O 2.998753 2.926227 26.564001 ( 0.0000, 0.0000, 0.0000) 70 O 3.032103 0.104817 26.509660 ( 0.0000, 0.0000, 0.0000) 71 O 1.974204 1.539255 24.417001 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.261084 6.229093 25.017091 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213767 3.085180 24.942222 ( 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 08:49:03 -1.99 +inf -532.187770 3 1 iter: 2 08:50:05 -1.74 -2.24 -575.168019 4 1 iter: 3 08:51:07 -2.09 -1.30 -534.847493 4 1 iter: 4 08:52:08 -2.18 -1.89 -531.762467 4 1 iter: 5 08:53:10 -3.01 -2.72 -531.760764 3 1 iter: 6 08:54:12 -3.65 -2.77 -531.733395 3 1 iter: 7 08:55:13 -3.98 -3.09 -531.724083 2 1 iter: 8 08:56:15 -4.24 -3.22 -531.732970 3 1 iter: 9 08:57:16 -4.19 -3.04 -531.717611 3 1 iter: 10 08:58:18 -4.39 -3.42 -531.729192 3 1 iter: 11 08:59:19 -4.67 -3.09 -531.726224 3 1 iter: 12 09:00:21 -4.92 -3.12 -531.720893 3 1 iter: 13 09:01:23 -4.94 -3.30 -531.715932 2 1 iter: 14 09:02:24 -4.99 -3.62 -531.717840 2 1 iter: 15 09:03:26 -4.82 -3.45 -531.714242 3 1 iter: 16 09:04:28 -5.42 -3.53 -531.714602 2 1 iter: 17 09:05:29 -5.58 -3.86 -531.714219 2 1 iter: 18 09:06:31 -5.93 -3.70 -531.714206 2 1 iter: 19 09:07:32 -5.68 -3.71 -531.714871 2 1 iter: 20 09:08:34 -5.73 -4.23 -531.715395 2 1 iter: 21 09:09:36 -6.49 -4.06 -531.714857 2 1 iter: 22 09:10:38 -6.78 -4.37 -531.714924 2 1 iter: 23 09:11:39 -7.12 -4.46 -531.714768 2 1 iter: 24 09:12:41 -7.42 -4.59 -531.714896 2 1 Converged after 24 iterations. Dipole moment: (-65.938943, -54.529762, -0.603059) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +444.862154 Potential: -603.074703 External: +0.000000 XC: -396.740397 Entropy (-ST): -1.724650 Local: +24.100374 -------------------------- Free energy: -532.577221 Extrapolated: -531.714896 Dipole-layer corrected work functions: 5.684166, 7.513795 eV Fermi level: -6.59898 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68152 0.46359 0 337 -6.59909 0.33351 0 338 -6.56416 0.27587 0 339 -6.55595 0.26271 1 336 -6.64930 0.41547 1 337 -6.63221 0.38821 1 338 -6.60594 0.34493 1 339 -6.57926 0.30058 No gap Forces in eV/Ang: 0 O 0.00013 -0.00032 -0.32692 1 O -0.00080 -0.00548 0.43761 2 O -0.44825 -0.00501 -0.66612 3 O 0.44794 -0.00547 -0.66628 4 O -0.00932 0.05018 0.11566 5 O -0.01582 0.08296 0.06755 6 O 0.02131 0.02572 -0.06822 7 O -0.02163 0.02570 -0.07031 8 O -0.05386 -0.01817 0.14216 9 O 0.09623 -0.05471 -0.02554 10 O 0.06922 -0.00618 -0.09305 11 O -0.05371 0.00754 -0.12916 12 O 0.07529 -0.16625 0.06870 13 O 0.01793 0.00500 0.04899 14 O -0.00079 0.02144 -0.33314 15 O -0.00376 0.00842 0.46801 16 O -0.45458 -0.00517 -0.64976 17 O 0.45567 -0.00410 -0.65045 18 O -0.02415 -0.07907 0.05861 19 O -0.01785 -0.14341 -0.03979 20 O -0.04874 -0.00001 -0.03369 21 O 0.04731 -0.00112 -0.03396 22 O -0.03933 0.04125 0.28113 23 O 0.08268 -0.03927 0.04779 24 O 0.02958 -0.04233 -0.06348 25 O -0.00514 -0.04306 -0.09519 26 O 0.12271 0.20216 -0.38951 27 O 0.12775 -0.16631 0.10070 28 O -0.23082 -0.12013 0.13953 29 O -0.00089 -0.02944 -0.32402 30 O -0.00198 -0.00603 0.45637 31 O -0.45407 0.01130 -0.66209 32 O 0.45453 0.01052 -0.66309 33 O -0.01447 0.05356 0.00532 34 O -0.02034 0.00937 0.24344 35 O 0.01808 -0.02529 -0.09055 36 O -0.01846 -0.02558 -0.09088 37 O 0.00958 -0.07755 0.18050 38 O 0.01952 0.01827 0.01677 39 O 0.02378 0.06657 -0.07329 40 O -0.00540 0.03991 -0.10754 41 O 0.13886 -0.04414 -0.05295 42 O -0.07299 0.08311 0.03689 43 O 0.00187 -0.00125 1.48023 44 O -0.00103 -0.00639 1.41088 45 O 0.00182 0.00864 1.41727 46 Ru -0.00041 -0.00203 1.63566 47 Ru 0.00030 0.07534 -2.42375 48 Ru 0.00595 0.00493 -0.19044 49 Ru 0.00510 0.02373 -0.50709 50 Ru -0.00600 -0.02024 0.04137 51 Ru 0.02744 0.07464 0.20171 52 Ru -0.09582 -0.11253 0.09350 53 Ru 0.08329 -0.23195 -0.14980 54 Ru -0.00109 -0.00301 1.64328 55 Ru -0.00033 -0.00018 -2.37892 56 Ru 0.01442 -0.13155 0.06222 57 Ru 0.00726 0.12498 -0.36643 58 Ru -0.01297 0.06489 0.13192 59 Ru 0.01973 -0.04426 0.27903 60 Ru -0.04848 -0.01707 0.19714 61 Ru -0.00054 0.00444 1.65114 62 Ru -0.00389 -0.07462 -2.42316 63 Ru 0.00884 0.12827 0.00410 64 Ru 0.00549 -0.12983 -0.41503 65 Ru 0.02822 0.01056 -0.12144 66 Ru 0.01130 -0.06760 0.15014 67 Ru 0.06520 0.15099 0.14312 68 O -0.03250 0.16120 0.11586 69 O 0.15231 0.09787 0.11477 70 O 0.04679 0.02700 -0.00875 71 O -0.24563 -0.02842 0.52638 72 Ti -0.09392 -0.08123 0.35325 73 Ti -0.11058 0.23151 0.23463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru 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 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 3.198180 -0.002192 20.114282 ( 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 0.006116 -0.010457 23.297648 ( 0.0000, 0.0000, 0.0000) 9 O 3.214597 -0.028613 22.729113 ( 0.0000, 0.0000, 0.0000) 10 O 1.237742 1.548835 21.395030 ( 0.0000, 0.0000, 0.0000) 11 O 5.150103 1.548117 21.406272 ( 0.0000, 0.0000, 0.0000) 12 O 0.046520 0.051765 25.852065 ( 0.0000, 0.0000, 0.0000) 13 O 4.459308 1.521781 24.616459 ( 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 3.198277 3.105072 20.150119 ( 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 0.005902 3.105433 23.330647 ( 0.0000, 0.0000, 0.0000) 23 O 3.194600 3.124585 22.539727 ( 0.0000, 0.0000, 0.0000) 24 O 1.225660 4.678302 21.397336 ( 0.0000, 0.0000, 0.0000) 25 O 5.162369 4.677330 21.399653 ( 0.0000, 0.0000, 0.0000) 26 O 0.028453 3.025183 25.756944 ( 0.0000, 0.0000, 0.0000) 27 O 4.538510 4.710897 24.750021 ( 0.0000, 0.0000, 0.0000) 28 O 1.929847 4.735688 24.690411 ( 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 3.197900 6.220438 20.139385 ( 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 -0.003673 6.239183 23.392050 ( 0.0000, 0.0000, 0.0000) 38 O 3.204944 6.222937 22.536991 ( 0.0000, 0.0000, 0.0000) 39 O 1.243030 7.766998 21.390497 ( 0.0000, 0.0000, 0.0000) 40 O 5.145843 7.768517 21.397889 ( 0.0000, 0.0000, 0.0000) 41 O 4.495188 7.826269 24.713210 ( 0.0000, 0.0000, 0.0000) 42 O 1.950815 7.757462 24.644295 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003431 -0.010074 21.379352 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189608 1.516751 21.435101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212171 0.009329 24.845787 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.034737 1.499003 24.708234 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003665 3.118116 21.387084 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193057 4.668871 21.394125 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.043630 4.564910 24.589347 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006430 6.231892 21.433293 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193549 7.800803 21.423612 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037919 7.893185 24.605789 ( 0.0000, 0.0000, 0.0000) 68 O 3.249089 6.247327 26.681304 ( 0.0000, 0.0000, 0.0000) 69 O 3.013212 2.938462 26.581509 ( 0.0000, 0.0000, 0.0000) 70 O 3.041386 0.094514 26.515579 ( 0.0000, 0.0000, 0.0000) 71 O 1.975625 1.539143 24.432248 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.260644 6.231986 25.036665 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206330 3.084227 24.956944 ( 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 09:14:53 -1.91 +inf -532.144104 3 1 iter: 2 09:15:55 -1.79 -2.26 -567.690989 4 1 iter: 3 09:16:57 -2.10 -1.34 -533.035376 4 1 iter: 4 09:17:59 -2.55 -2.10 -531.803110 4 1 iter: 5 09:19:00 -3.06 -2.88 -531.782700 3 1 iter: 6 09:20:02 -3.59 -2.92 -531.772157 3 1 iter: 7 09:21:03 -4.19 -3.15 -531.773743 2 1 iter: 8 09:22:05 -4.22 -3.17 -531.789343 3 1 iter: 9 09:23:06 -4.57 -2.94 -531.768451 2 1 iter: 10 09:24:08 -4.89 -3.33 -531.768366 3 1 iter: 11 09:25:10 -4.85 -3.33 -531.772577 3 1 iter: 12 09:26:11 -4.74 -3.20 -531.764323 2 1 iter: 13 09:27:13 -4.97 -3.66 -531.763494 3 1 iter: 14 09:28:15 -5.38 -3.68 -531.763692 3 1 iter: 15 09:29:16 -5.46 -3.81 -531.762922 3 1 iter: 16 09:30:18 -5.57 -3.84 -531.762527 2 1 iter: 17 09:31:19 -5.80 -3.62 -531.764314 2 1 iter: 18 09:32:21 -6.02 -3.84 -531.762647 2 1 iter: 19 09:33:23 -6.66 -3.76 -531.762703 2 1 iter: 20 09:34:24 -6.85 -3.81 -531.762896 2 1 iter: 21 09:35:26 -6.27 -3.92 -531.763302 2 1 iter: 22 09:36:28 -5.96 -4.09 -531.763271 3 1 iter: 23 09:37:29 -6.05 -4.07 -531.763475 2 1 iter: 24 09:38:31 -6.25 -4.40 -531.763836 2 1 iter: 25 09:39:32 -6.90 -4.38 -531.763418 2 1 iter: 26 09:40:34 -7.07 -4.38 -531.763888 2 1 iter: 27 09:41:36 -7.23 -4.40 -531.763914 2 1 iter: 28 09:42:37 -7.19 -4.46 -531.763689 2 1 iter: 29 09:43:39 -7.62 -4.73 -531.763658 2 1 Converged after 29 iterations. Dipole moment: (-65.363103, -54.304504, -0.601577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +443.364552 Potential: -601.882219 External: +0.000000 XC: -396.494852 Entropy (-ST): -1.718828 Local: +24.108276 -------------------------- Free energy: -532.623073 Extrapolated: -531.763658 Dipole-layer corrected work functions: 5.684828, 7.509962 eV Fermi level: -6.59740 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68241 0.46707 0 337 -6.59636 0.33161 0 338 -6.56181 0.27464 0 339 -6.55360 0.26148 1 336 -6.64972 0.41861 1 337 -6.61911 0.36938 1 338 -6.59825 0.33476 1 339 -6.57709 0.29960 No gap Forces in eV/Ang: 0 O 0.00032 -0.00100 -0.32776 1 O -0.00113 -0.00745 0.43694 2 O -0.44898 -0.00540 -0.66622 3 O 0.44847 -0.00578 -0.66631 4 O -0.01030 0.01959 0.19731 5 O -0.01203 0.08244 0.04445 6 O 0.02461 0.02650 -0.08262 7 O -0.02529 0.02594 -0.08351 8 O -0.05088 -0.07289 0.13513 9 O 0.01081 0.02073 -0.03467 10 O 0.01565 0.00959 -0.04339 11 O -0.00105 0.01248 -0.06521 12 O 0.05578 -0.22125 0.13309 13 O 0.14167 -0.07065 0.07267 14 O -0.00061 0.02144 -0.32794 15 O -0.00341 0.00765 0.47164 16 O -0.45442 -0.00499 -0.65009 17 O 0.45592 -0.00393 -0.65070 18 O -0.02612 -0.01364 0.12165 19 O -0.01330 -0.14842 -0.03597 20 O -0.05074 -0.00287 -0.03462 21 O 0.04802 -0.00404 -0.03647 22 O -0.01646 0.17062 0.29167 23 O 0.06059 -0.00960 0.03460 24 O 0.02906 -0.02459 -0.01807 25 O -0.00598 -0.03481 -0.03233 26 O 0.11206 0.28007 -0.27726 27 O 0.16295 -0.11682 0.07701 28 O -0.24181 -0.04407 0.12840 29 O -0.00131 -0.03093 -0.32542 30 O -0.00162 -0.00504 0.45130 31 O -0.45355 0.01166 -0.66291 32 O 0.45420 0.01092 -0.66348 33 O -0.01318 -0.01213 0.11173 34 O -0.01337 0.00470 0.23400 35 O 0.02153 -0.02119 -0.09958 36 O -0.02316 -0.02118 -0.10052 37 O 0.01503 -0.07679 0.20483 38 O 0.01636 -0.02278 -0.02856 39 O 0.00794 0.04780 -0.04141 40 O 0.01183 0.03448 -0.08666 41 O 0.17960 -0.03345 -0.00917 42 O -0.08169 0.07137 0.05185 43 O 0.00154 -0.00023 1.48065 44 O -0.00057 -0.00952 1.41086 45 O 0.00146 0.00974 1.41674 46 Ru -0.00028 -0.00206 1.63551 47 Ru 0.00032 0.07673 -2.43167 48 Ru 0.00746 0.02045 -0.17125 49 Ru 0.00367 0.02837 -0.50622 50 Ru -0.01169 -0.00737 0.01796 51 Ru 0.05962 0.01232 0.06896 52 Ru -0.07259 -0.09674 0.03726 53 Ru -0.00676 -0.18685 -0.16928 54 Ru -0.00101 -0.00409 1.64139 55 Ru -0.00115 0.00163 -2.38636 56 Ru 0.01353 -0.14925 0.07426 57 Ru 0.00781 0.12196 -0.36418 58 Ru -0.00698 0.05130 0.11546 59 Ru 0.02450 -0.04796 0.23639 60 Ru -0.09407 -0.22734 -0.00992 61 Ru -0.00059 0.00579 1.65006 62 Ru -0.00337 -0.07659 -2.43028 63 Ru 0.00715 0.13544 -0.02845 64 Ru 0.00581 -0.12461 -0.42314 65 Ru 0.02544 -0.01321 -0.09356 66 Ru 0.01301 -0.01138 0.09830 67 Ru 0.01875 0.19271 -0.00485 68 O -0.06880 0.17941 0.25982 69 O 0.10588 0.09847 0.14261 70 O 0.04197 -0.00913 0.09891 71 O -0.26482 -0.08918 0.47300 72 Ti -0.04753 -0.12081 0.28165 73 Ti -0.03992 0.27499 0.16881 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198372 0.001019 20.112301 ( 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 -0.002016 -0.008322 23.291633 ( 0.0000, 0.0000, 0.0000) 9 O 3.222735 -0.037049 22.735523 ( 0.0000, 0.0000, 0.0000) 10 O 1.240400 1.547424 21.391077 ( 0.0000, 0.0000, 0.0000) 11 O 5.147941 1.547631 21.396904 ( 0.0000, 0.0000, 0.0000) 12 O 0.045200 0.055425 25.866643 ( 0.0000, 0.0000, 0.0000) 13 O 4.445064 1.525557 24.621690 ( 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 3.197887 3.099391 20.149189 ( 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 -0.000984 3.101293 23.334816 ( 0.0000, 0.0000, 0.0000) 23 O 3.202256 3.125436 22.539307 ( 0.0000, 0.0000, 0.0000) 24 O 1.226368 4.677752 21.392772 ( 0.0000, 0.0000, 0.0000) 25 O 5.163470 4.679099 21.390768 ( 0.0000, 0.0000, 0.0000) 26 O 0.026209 3.017674 25.731496 ( 0.0000, 0.0000, 0.0000) 27 O 4.535678 4.710124 24.772777 ( 0.0000, 0.0000, 0.0000) 28 O 1.929077 4.736056 24.706623 ( 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 3.196451 6.223712 20.132007 ( 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 -0.004403 6.236574 23.398582 ( 0.0000, 0.0000, 0.0000) 38 O 3.207157 6.225605 22.534638 ( 0.0000, 0.0000, 0.0000) 39 O 1.246177 7.770887 21.384272 ( 0.0000, 0.0000, 0.0000) 40 O 5.145063 7.768834 21.387413 ( 0.0000, 0.0000, 0.0000) 41 O 4.496157 7.820297 24.722615 ( 0.0000, 0.0000, 0.0000) 42 O 1.951427 7.758366 24.648671 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003684 -0.009251 21.374505 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190341 1.515360 21.443694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210991 0.007116 24.855303 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029612 1.482958 24.700545 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004254 3.119106 21.387234 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194255 4.669108 21.394488 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.040949 4.568025 24.599823 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004824 6.234607 21.429560 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195151 7.800923 21.424903 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039486 7.899378 24.613309 ( 0.0000, 0.0000, 0.0000) 68 O 3.245933 6.261151 26.708952 ( 0.0000, 0.0000, 0.0000) 69 O 3.034496 2.957455 26.609550 ( 0.0000, 0.0000, 0.0000) 70 O 3.056781 0.076235 26.527974 ( 0.0000, 0.0000, 0.0000) 71 O 1.975772 1.536840 24.449474 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.261766 6.235100 25.066842 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196652 3.084420 24.980162 ( 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 09:45:52 -1.63 +inf -532.053745 3 1 iter: 2 09:46:54 -1.92 -2.36 -553.573983 3 1 iter: 3 09:47:56 -2.17 -1.46 -531.897871 4 1 iter: 4 09:48:58 -2.90 -2.71 -531.828511 3 1 iter: 5 09:49:59 -3.34 -2.98 -531.838736 3 1 iter: 6 09:51:01 -3.78 -2.84 -531.825445 3 1 iter: 7 09:52:06 -4.07 -3.03 -531.819246 3 1 iter: 8 09:53:08 -4.26 -3.17 -531.813500 3 1 iter: 9 09:54:10 -4.64 -3.05 -531.829158 3 1 iter: 10 09:55:11 -4.63 -3.03 -531.814202 2 1 iter: 11 09:56:13 -4.38 -3.38 -531.810004 3 1 iter: 12 09:57:14 -4.71 -3.30 -531.811363 3 1 iter: 13 09:58:16 -4.90 -3.23 -531.809688 3 1 iter: 14 09:59:18 -5.25 -3.45 -531.809679 2 1 iter: 15 10:00:19 -5.29 -3.41 -531.813836 2 1 iter: 16 10:01:21 -5.77 -3.68 -531.811057 2 1 iter: 17 10:02:23 -6.18 -3.92 -531.810669 2 1 iter: 18 10:03:24 -5.79 -3.85 -531.812066 3 1 iter: 19 10:04:26 -5.81 -4.01 -531.813410 2 1 iter: 20 10:05:27 -6.07 -3.78 -531.812366 2 1 iter: 21 10:06:29 -6.54 -4.10 -531.812361 2 1 iter: 22 10:07:30 -6.74 -4.11 -531.811868 2 1 iter: 23 10:08:32 -6.50 -4.41 -531.811110 2 1 iter: 24 10:09:33 -7.27 -4.28 -531.811672 2 1 iter: 25 10:10:35 -7.50 -4.68 -531.811743 2 1 Converged after 25 iterations. Dipole moment: (-64.155039, -53.385135, -0.603170) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +441.560087 Potential: -600.462462 External: +0.000000 XC: -396.181242 Entropy (-ST): -1.709279 Local: +24.126514 -------------------------- Free energy: -532.666382 Extrapolated: -531.811743 Dipole-layer corrected work functions: 5.683948, 7.513915 eV Fermi level: -6.59893 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68777 0.47238 0 337 -6.59517 0.32706 0 338 -6.56903 0.28387 0 339 -6.54916 0.25204 1 336 -6.65517 0.42467 1 337 -6.61479 0.35970 1 338 -6.58578 0.31145 1 339 -6.57549 0.29444 No gap Forces in eV/Ang: 0 O 0.00055 -0.00237 -0.32848 1 O -0.00143 -0.01054 0.43852 2 O -0.44918 -0.00536 -0.66420 3 O 0.44840 -0.00561 -0.66421 4 O -0.01041 -0.01958 0.27213 5 O -0.00702 0.07959 -0.00427 6 O 0.02900 0.02823 -0.09388 7 O -0.02996 0.02693 -0.09358 8 O -0.00824 -0.14297 0.09454 9 O -0.07422 0.08635 -0.03110 10 O -0.03297 0.04018 0.01740 11 O 0.03178 0.03343 -0.00702 12 O 0.04367 -0.27205 0.22455 13 O 0.32359 -0.12360 0.05751 14 O -0.00034 0.02393 -0.32217 15 O -0.00279 0.00821 0.47759 16 O -0.45394 -0.00442 -0.64787 17 O 0.45604 -0.00330 -0.64841 18 O -0.02637 0.05544 0.16918 19 O -0.00772 -0.14954 -0.04146 20 O -0.05396 -0.00642 -0.03105 21 O 0.04978 -0.00794 -0.03542 22 O 0.01408 0.26964 0.25367 23 O 0.01887 -0.00126 0.06863 24 O 0.02294 -0.00604 0.02985 25 O -0.00930 -0.01719 0.02860 26 O 0.14576 0.33997 -0.05574 27 O 0.16157 -0.08190 0.05083 28 O -0.21602 0.01875 0.10299 29 O -0.00195 -0.03405 -0.32597 30 O -0.00078 -0.00435 0.44695 31 O -0.45262 0.01121 -0.66165 32 O 0.45351 0.01045 -0.66166 33 O -0.01108 -0.08866 0.27995 34 O -0.00368 -0.00237 0.21223 35 O 0.02528 -0.01708 -0.10382 36 O -0.02841 -0.01632 -0.10594 37 O 0.01669 -0.06445 0.21126 38 O 0.01637 -0.06677 -0.02300 39 O -0.01690 0.02563 0.02018 40 O 0.04308 0.04390 -0.03322 41 O 0.19519 -0.00180 -0.01371 42 O -0.07215 0.05042 0.05848 43 O 0.00106 0.00032 1.48604 44 O 0.00007 -0.01149 1.41443 45 O 0.00099 0.01002 1.41932 46 Ru -0.00005 -0.00276 1.63450 47 Ru 0.00039 0.07984 -2.43052 48 Ru 0.00891 0.03860 -0.16047 49 Ru 0.00157 0.03661 -0.50753 50 Ru -0.00956 0.00614 -0.01204 51 Ru 0.08008 -0.03544 -0.06181 52 Ru -0.05289 -0.07701 0.08903 53 Ru -0.09506 -0.14630 -0.12867 54 Ru -0.00089 -0.00355 1.63862 55 Ru -0.00231 0.00482 -2.38719 56 Ru 0.01189 -0.17013 0.08908 57 Ru 0.00792 0.11618 -0.35588 58 Ru 0.00541 0.02820 0.08374 59 Ru 0.02652 -0.04194 0.17919 60 Ru -0.12563 -0.36479 -0.19765 61 Ru -0.00059 0.00621 1.64771 62 Ru -0.00277 -0.08153 -2.42927 63 Ru 0.00461 0.14352 -0.07656 64 Ru 0.00590 -0.12024 -0.42948 65 Ru 0.02680 -0.02843 -0.05734 66 Ru 0.01316 0.03127 0.04151 67 Ru -0.02940 0.22141 -0.12949 68 O -0.05408 0.15360 0.27683 69 O 0.07056 0.01816 0.10339 70 O -0.01702 0.06527 0.04906 71 O -0.27968 -0.13017 0.43325 72 Ti -0.01868 -0.13438 0.11127 73 Ti 0.02417 0.31964 0.17434 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198216 0.003752 20.116180 ( 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 -0.008522 -0.008413 23.288902 ( 0.0000, 0.0000, 0.0000) 9 O 3.228465 -0.042343 22.740145 ( 0.0000, 0.0000, 0.0000) 10 O 1.242720 1.547004 21.387468 ( 0.0000, 0.0000, 0.0000) 11 O 5.146054 1.547967 21.388027 ( 0.0000, 0.0000, 0.0000) 12 O 0.046102 0.052683 25.882815 ( 0.0000, 0.0000, 0.0000) 13 O 4.438299 1.527459 24.627029 ( 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 3.196930 3.095007 20.151639 ( 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 -0.006092 3.101588 23.343798 ( 0.0000, 0.0000, 0.0000) 23 O 3.209389 3.125111 22.542218 ( 0.0000, 0.0000, 0.0000) 24 O 1.227615 4.676734 21.389153 ( 0.0000, 0.0000, 0.0000) 25 O 5.163933 4.679995 21.383335 ( 0.0000, 0.0000, 0.0000) 26 O 0.028780 3.018397 25.707181 ( 0.0000, 0.0000, 0.0000) 27 O 4.535585 4.706406 24.792170 ( 0.0000, 0.0000, 0.0000) 28 O 1.924208 4.735392 24.722209 ( 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 3.194927 6.225179 20.131420 ( 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 -0.004559 6.232592 23.408575 ( 0.0000, 0.0000, 0.0000) 38 O 3.209359 6.226850 22.534211 ( 0.0000, 0.0000, 0.0000) 39 O 1.248654 7.775196 21.379240 ( 0.0000, 0.0000, 0.0000) 40 O 5.145170 7.770372 21.377752 ( 0.0000, 0.0000, 0.0000) 41 O 4.500461 7.814531 24.728766 ( 0.0000, 0.0000, 0.0000) 42 O 1.950763 7.760389 24.653415 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003968 -0.008363 21.370818 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192314 1.514759 21.451389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208828 0.003360 24.864861 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.024764 1.466099 24.692113 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004619 3.120578 21.389781 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195741 4.668478 21.400068 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.036454 4.566428 24.608146 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002853 6.236414 21.424550 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196715 7.800445 21.428116 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.040781 7.907726 24.619594 ( 0.0000, 0.0000, 0.0000) 68 O 3.242445 6.276115 26.735936 ( 0.0000, 0.0000, 0.0000) 69 O 3.053881 2.972865 26.634369 ( 0.0000, 0.0000, 0.0000) 70 O 3.068029 0.064053 26.537955 ( 0.0000, 0.0000, 0.0000) 71 O 1.969606 1.533107 24.476790 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.261330 6.234997 25.093531 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.188481 3.091679 25.002234 ( 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 10:12:48 -1.65 +inf -532.691014 3 1 iter: 2 10:13:50 -1.43 -2.10 -606.793280 35 1 iter: 3 10:14:51 -1.92 -1.21 -541.676320 36 1 iter: 4 10:15:54 -1.93 -1.64 -531.968008 4 1 iter: 5 10:16:55 -2.73 -2.59 -531.905565 3 1 iter: 6 10:17:56 -3.10 -2.88 -531.893470 3 1 iter: 7 10:18:58 -3.63 -2.83 -531.883414 3 1 iter: 8 10:19:59 -3.97 -2.99 -531.921690 3 1 iter: 9 10:21:01 -3.90 -2.78 -531.874877 3 1 iter: 10 10:22:03 -4.08 -3.14 -531.874287 3 1 iter: 11 10:23:04 -4.13 -3.12 -531.894428 3 1 iter: 12 10:24:06 -4.26 -2.90 -531.862439 3 1 iter: 13 10:25:07 -4.55 -3.22 -531.865084 3 1 iter: 14 10:26:09 -4.63 -3.37 -531.863933 3 1 iter: 15 10:27:10 -4.49 -3.41 -531.859993 2 1 iter: 16 10:28:12 -4.68 -3.70 -531.857718 2 1 iter: 17 10:29:13 -5.10 -3.33 -531.858545 2 1 iter: 18 10:30:14 -5.55 -3.62 -531.857931 2 1 iter: 19 10:31:16 -5.14 -3.55 -531.860413 3 1 iter: 20 10:32:17 -5.75 -3.83 -531.858964 3 1 iter: 21 10:33:19 -5.88 -3.88 -531.860842 2 1 iter: 22 10:34:20 -6.32 -4.10 -531.859406 2 1 iter: 23 10:35:22 -6.40 -3.95 -531.860619 2 1 iter: 24 10:36:23 -6.79 -4.29 -531.860437 2 1 iter: 25 10:37:25 -6.82 -4.38 -531.860312 2 1 iter: 26 10:38:26 -6.62 -4.46 -531.860354 2 1 iter: 27 10:39:27 -6.93 -4.61 -531.860713 2 1 iter: 28 10:40:29 -7.17 -4.70 -531.860258 2 1 iter: 29 10:41:30 -7.81 -4.59 -531.860410 2 1 Converged after 29 iterations. Dipole moment: (-63.430413, -52.185597, -0.602328) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +440.110793 Potential: -599.326783 External: +0.000000 XC: -395.933618 Entropy (-ST): -1.702047 Local: +24.140221 -------------------------- Free energy: -532.711433 Extrapolated: -531.860410 Dipole-layer corrected work functions: 5.684900, 7.512311 eV Fermi level: -6.59861 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68970 0.47546 0 337 -6.59288 0.32379 0 338 -6.57481 0.29387 0 339 -6.54550 0.24685 1 336 -6.65877 0.43069 1 337 -6.61270 0.35678 1 338 -6.58039 0.30306 1 339 -6.56614 0.27969 No gap Forces in eV/Ang: 0 O 0.00076 -0.00302 -0.33302 1 O -0.00127 -0.01162 0.44749 2 O -0.44934 -0.00523 -0.66446 3 O 0.44850 -0.00536 -0.66437 4 O -0.00828 -0.05119 0.22462 5 O -0.00295 0.07818 -0.03033 6 O 0.02829 0.02722 -0.10030 7 O -0.02994 0.02551 -0.10018 8 O 0.02070 -0.14620 0.01007 9 O -0.09121 0.11348 0.03498 10 O -0.06375 0.06554 0.09151 11 O 0.06700 0.06338 0.05828 12 O 0.01329 -0.20916 0.29199 13 O 0.28819 -0.16037 0.05768 14 O -0.00004 0.02638 -0.32085 15 O -0.00169 0.00794 0.48743 16 O -0.45398 -0.00414 -0.64840 17 O 0.45647 -0.00306 -0.64878 18 O -0.01885 0.10796 0.16517 19 O -0.00279 -0.14342 -0.02348 20 O -0.05819 -0.00908 -0.02794 21 O 0.05259 -0.01075 -0.03459 22 O 0.03981 0.23708 0.11019 23 O -0.02083 0.00056 0.08731 24 O 0.01021 0.00833 0.08392 25 O 0.03040 -0.00131 0.08609 26 O 0.10515 0.19864 0.08186 27 O -0.00800 0.01209 0.04866 28 O -0.06086 0.04899 0.15325 29 O -0.00248 -0.03690 -0.32960 30 O 0.00022 -0.00353 0.45076 31 O -0.45214 0.01078 -0.66255 32 O 0.45321 0.01017 -0.66215 33 O -0.01093 -0.12628 0.30637 34 O 0.00681 -0.01106 0.19270 35 O 0.02203 -0.01279 -0.10328 36 O -0.02631 -0.01136 -0.10655 37 O 0.00591 -0.06739 0.15168 38 O 0.01602 -0.08196 -0.00034 39 O -0.04179 -0.02643 0.08538 40 O 0.05909 0.02136 0.04003 41 O 0.11582 0.00049 0.00611 42 O -0.01727 0.03053 0.07062 43 O 0.00077 0.00126 1.48389 44 O 0.00049 -0.01341 1.41278 45 O 0.00072 0.01039 1.41655 46 Ru 0.00003 -0.00252 1.63118 47 Ru 0.00022 0.08056 -2.43697 48 Ru 0.00820 0.05099 -0.10849 49 Ru 0.00120 0.04486 -0.50399 50 Ru 0.00371 0.03376 -0.06660 51 Ru 0.06688 -0.05601 -0.18483 52 Ru -0.00287 0.01326 0.06210 53 Ru -0.15777 -0.01062 0.06376 54 Ru -0.00071 -0.00371 1.63349 55 Ru -0.00334 0.00680 -2.39553 56 Ru 0.00756 -0.18208 0.12498 57 Ru 0.00776 0.10110 -0.34279 58 Ru 0.01854 -0.00077 -0.00830 59 Ru 0.01870 -0.03269 0.05905 60 Ru -0.10528 -0.36183 -0.33754 61 Ru -0.00056 0.00641 1.64260 62 Ru -0.00246 -0.08356 -2.43461 63 Ru 0.00084 0.14414 -0.06380 64 Ru 0.00612 -0.10892 -0.43206 65 Ru 0.01652 -0.03077 0.00217 66 Ru 0.01117 0.05715 -0.01561 67 Ru -0.06985 0.17690 -0.21683 68 O -0.06733 0.14580 0.19186 69 O 0.06459 -0.03165 0.08244 70 O 0.01311 0.03317 0.11170 71 O -0.11171 -0.17567 0.36972 72 Ti -0.05212 -0.12598 0.02334 73 Ti 0.08664 0.25291 0.18003 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198078 0.005719 20.120874 ( 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 -0.015575 -0.010531 23.284105 ( 0.0000, 0.0000, 0.0000) 9 O 3.233916 -0.047391 22.746160 ( 0.0000, 0.0000, 0.0000) 10 O 1.244154 1.547414 21.385504 ( 0.0000, 0.0000, 0.0000) 11 O 5.145083 1.549203 21.379856 ( 0.0000, 0.0000, 0.0000) 12 O 0.045599 0.049153 25.903969 ( 0.0000, 0.0000, 0.0000) 13 O 4.433631 1.527039 24.633383 ( 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 3.195931 3.091978 20.155325 ( 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 -0.011600 3.104072 23.351829 ( 0.0000, 0.0000, 0.0000) 23 O 3.216291 3.125404 22.543741 ( 0.0000, 0.0000, 0.0000) 24 O 1.228707 4.676104 21.386620 ( 0.0000, 0.0000, 0.0000) 25 O 5.165424 4.681439 21.376600 ( 0.0000, 0.0000, 0.0000) 26 O 0.030524 3.018376 25.683856 ( 0.0000, 0.0000, 0.0000) 27 O 4.534748 4.704659 24.814910 ( 0.0000, 0.0000, 0.0000) 28 O 1.919283 4.736131 24.741501 ( 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 3.193165 6.225180 20.133349 ( 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 -0.005028 6.228077 23.420085 ( 0.0000, 0.0000, 0.0000) 38 O 3.211969 6.227312 22.531592 ( 0.0000, 0.0000, 0.0000) 39 O 1.250624 7.778741 21.375334 ( 0.0000, 0.0000, 0.0000) 40 O 5.146039 7.771704 21.368516 ( 0.0000, 0.0000, 0.0000) 41 O 4.505769 7.809076 24.736966 ( 0.0000, 0.0000, 0.0000) 42 O 1.949790 7.762693 24.659513 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004101 -0.007059 21.365169 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194901 1.512989 21.456426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206585 0.000483 24.876456 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017849 1.449259 24.685929 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004720 3.122012 21.390800 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197482 4.667618 21.404434 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.031345 4.560098 24.610944 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000688 6.238196 21.420270 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198538 7.801148 21.430419 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.041218 7.919452 24.622219 ( 0.0000, 0.0000, 0.0000) 68 O 3.238063 6.293386 26.766410 ( 0.0000, 0.0000, 0.0000) 69 O 3.076167 2.989448 26.663150 ( 0.0000, 0.0000, 0.0000) 70 O 3.082158 0.048848 26.551453 ( 0.0000, 0.0000, 0.0000) 71 O 1.963627 1.526459 24.505430 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.260636 6.233971 25.123457 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.180981 3.100820 25.029787 ( 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 -1.58 +inf -532.033485 3 1 iter: 2 10:44:45 -2.13 -2.50 -540.123770 3 1 iter: 3 10:45:46 -2.43 -1.66 -532.008147 3 1 iter: 4 10:46:48 -3.21 -2.49 -531.959344 3 1 iter: 5 10:47:49 -3.67 -2.71 -531.934445 3 1 iter: 6 10:48:51 -4.01 -2.94 -531.910557 3 1 iter: 7 10:49:52 -4.12 -3.08 -531.910921 3 1 iter: 8 10:50:54 -4.19 -3.16 -531.913611 2 1 iter: 9 10:51:55 -4.41 -3.08 -531.899807 2 1 iter: 10 10:52:57 -4.72 -3.05 -531.903134 2 1 iter: 11 10:53:58 -4.71 -3.31 -531.907883 3 1 iter: 12 10:55:00 -4.50 -3.28 -531.896798 3 1 iter: 13 10:56:01 -4.62 -3.41 -531.897138 3 1 iter: 14 10:57:02 -4.98 -3.30 -531.897682 2 1 iter: 15 10:58:04 -5.47 -3.55 -531.897716 2 1 iter: 16 10:59:06 -5.45 -3.53 -531.899072 2 1 iter: 17 11:00:07 -5.62 -3.74 -531.902591 2 1 iter: 18 11:01:09 -6.13 -3.82 -531.899227 2 1 iter: 19 11:02:11 -5.96 -3.87 -531.900219 2 1 iter: 20 11:03:13 -5.74 -3.98 -531.902352 2 1 iter: 21 11:04:14 -6.07 -3.89 -531.901871 2 1 iter: 22 11:05:16 -6.51 -4.03 -531.901424 2 1 iter: 23 11:06:17 -6.73 -4.16 -531.901131 2 1 iter: 24 11:07:19 -6.56 -4.27 -531.900345 2 1 iter: 25 11:08:20 -7.35 -4.49 -531.900667 2 1 iter: 26 11:09:21 -7.06 -4.57 -531.900392 2 1 iter: 27 11:10:23 -7.36 -4.54 -531.900256 2 1 iter: 28 11:11:25 -7.64 -4.50 -531.900553 2 1 Converged after 28 iterations. Dipole moment: (-62.403302, -50.516498, -0.602098) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.773605 Potential: -598.253151 External: +0.000000 XC: -395.716702 Entropy (-ST): -1.691224 Local: +24.141307 -------------------------- Free energy: -532.746165 Extrapolated: -531.900553 Dipole-layer corrected work functions: 5.684589, 7.511303 eV Fermi level: -6.59795 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69187 0.47929 0 337 -6.58860 0.31777 0 338 -6.57998 0.30347 0 339 -6.54104 0.24097 1 336 -6.66331 0.43855 1 337 -6.61130 0.35555 1 338 -6.57902 0.30189 1 339 -6.56637 0.28114 No gap Forces in eV/Ang: 0 O 0.00086 -0.00429 -0.33484 1 O -0.00102 -0.01184 0.45724 2 O -0.44970 -0.00513 -0.66291 3 O 0.44883 -0.00513 -0.66263 4 O -0.00620 -0.07985 0.13894 5 O 0.00233 0.07838 -0.07918 6 O 0.02615 0.02648 -0.10094 7 O -0.02863 0.02428 -0.10098 8 O 0.04496 -0.10970 -0.07773 9 O -0.12125 0.18219 0.06055 10 O -0.07569 0.08252 0.15510 11 O 0.10448 0.08769 0.13795 12 O -0.00319 -0.12117 0.23405 13 O 0.19363 -0.15905 0.08342 14 O 0.00019 0.03057 -0.31920 15 O -0.00051 0.00781 0.49684 16 O -0.45461 -0.00391 -0.64694 17 O 0.45753 -0.00287 -0.64711 18 O -0.00984 0.13220 0.13170 19 O 0.00334 -0.13215 -0.02146 20 O -0.06320 -0.01110 -0.02208 21 O 0.05614 -0.01313 -0.03131 22 O 0.07372 0.15629 -0.06455 23 O -0.04097 -0.03405 0.12487 24 O 0.00226 0.01723 0.13564 25 O 0.04887 0.00014 0.14504 26 O 0.07602 -0.02060 0.37019 27 O -0.09744 0.07919 0.02560 28 O 0.04829 0.10262 0.14788 29 O -0.00297 -0.03969 -0.32956 30 O 0.00157 -0.00299 0.45647 31 O -0.45227 0.01039 -0.66153 32 O 0.45352 0.00991 -0.66070 33 O -0.00496 -0.13009 0.27259 34 O 0.01850 -0.02114 0.16602 35 O 0.01613 -0.01033 -0.09693 36 O -0.02167 -0.00784 -0.10155 37 O 0.01026 -0.06453 0.09871 38 O 0.01073 -0.08477 0.05477 39 O -0.05816 -0.07670 0.14184 40 O 0.06364 -0.00920 0.10526 41 O 0.01190 0.00926 0.01348 42 O 0.02728 0.03674 0.07252 43 O 0.00043 0.00200 1.48288 44 O 0.00089 -0.01450 1.41189 45 O 0.00050 0.01051 1.41452 46 Ru 0.00009 -0.00216 1.63237 47 Ru 0.00010 0.08095 -2.43707 48 Ru 0.00708 0.05830 -0.07101 49 Ru 0.00093 0.05359 -0.51001 50 Ru 0.02062 0.04888 -0.07171 51 Ru 0.03788 -0.04947 -0.21139 52 Ru 0.04186 0.07101 0.09360 53 Ru -0.16382 0.03251 0.25907 54 Ru -0.00049 -0.00386 1.63342 55 Ru -0.00444 0.00874 -2.39672 56 Ru 0.00294 -0.19047 0.15686 57 Ru 0.00707 0.08767 -0.32940 58 Ru 0.03467 -0.02868 -0.06984 59 Ru 0.01165 -0.02350 -0.01009 60 Ru -0.07478 -0.21425 -0.41279 61 Ru -0.00044 0.00652 1.64194 62 Ru -0.00226 -0.08553 -2.43374 63 Ru -0.00377 0.14340 -0.04288 64 Ru 0.00656 -0.10196 -0.43512 65 Ru 0.00845 -0.02232 0.06582 66 Ru 0.00710 0.05799 -0.02210 67 Ru -0.09140 0.13832 -0.24087 68 O -0.10079 0.08251 0.05573 69 O 0.03295 -0.05890 0.06398 70 O 0.02451 0.05738 0.05254 71 O 0.04002 -0.12971 0.30591 72 Ti -0.12955 -0.08586 0.15215 73 Ti 0.15257 0.11327 0.16655 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.197857 0.005832 20.127014 ( 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 -0.021233 -0.014973 23.278098 ( 0.0000, 0.0000, 0.0000) 9 O 3.236485 -0.048437 22.752000 ( 0.0000, 0.0000, 0.0000) 10 O 1.244074 1.549352 21.386821 ( 0.0000, 0.0000, 0.0000) 11 O 5.146202 1.551969 21.375481 ( 0.0000, 0.0000, 0.0000) 12 O 0.044359 0.043705 25.926314 ( 0.0000, 0.0000, 0.0000) 13 O 4.433774 1.523188 24.640756 ( 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 3.194913 3.091795 20.160819 ( 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 -0.015349 3.109554 23.357170 ( 0.0000, 0.0000, 0.0000) 23 O 3.221488 3.125140 22.545448 ( 0.0000, 0.0000, 0.0000) 24 O 1.229631 4.675921 21.386997 ( 0.0000, 0.0000, 0.0000) 25 O 5.167734 4.682715 21.373408 ( 0.0000, 0.0000, 0.0000) 26 O 0.032736 3.017518 25.671498 ( 0.0000, 0.0000, 0.0000) 27 O 4.534121 4.704958 24.835901 ( 0.0000, 0.0000, 0.0000) 28 O 1.914148 4.739032 24.761297 ( 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 3.191520 6.222868 20.139909 ( 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 -0.005305 6.223082 23.432527 ( 0.0000, 0.0000, 0.0000) 38 O 3.214501 6.226139 22.528527 ( 0.0000, 0.0000, 0.0000) 39 O 1.251196 7.780218 21.374637 ( 0.0000, 0.0000, 0.0000) 40 O 5.148024 7.772540 21.362472 ( 0.0000, 0.0000, 0.0000) 41 O 4.511370 7.805192 24.744958 ( 0.0000, 0.0000, 0.0000) 42 O 1.948492 7.765878 24.666380 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003806 -0.005354 21.359017 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197877 1.510663 21.457442 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204757 -0.001096 24.889397 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.009946 1.434495 24.685667 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.004153 3.123052 21.390377 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199305 4.666275 21.408562 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.025891 4.549897 24.604750 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001418 6.239428 21.417935 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200289 7.802805 21.432479 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.040236 7.934096 24.619378 ( 0.0000, 0.0000, 0.0000) 68 O 3.232281 6.309815 26.793834 ( 0.0000, 0.0000, 0.0000) 69 O 3.096703 3.003242 26.690309 ( 0.0000, 0.0000, 0.0000) 70 O 3.095788 0.035867 26.564303 ( 0.0000, 0.0000, 0.0000) 71 O 1.958037 1.518149 24.534634 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.257469 6.231279 25.155301 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.177246 3.111257 25.058645 ( 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 11:13:38 -1.59 +inf -532.006047 3 1 iter: 2 11:14:40 -2.32 -2.68 -533.767059 4 1 iter: 3 11:15:42 -2.69 -2.01 -532.619332 3 1 iter: 4 11:16:44 -3.25 -2.13 -531.977624 3 1 iter: 5 11:17:45 -3.68 -2.69 -531.955818 3 1 iter: 6 11:18:47 -4.09 -3.02 -531.948130 3 1 iter: 7 11:19:48 -4.22 -3.11 -531.949935 3 1 iter: 8 11:20:50 -4.24 -3.16 -531.946720 2 1 iter: 9 11:21:51 -4.39 -3.20 -531.939039 2 1 iter: 10 11:22:53 -4.61 -3.35 -531.957068 2 1 iter: 11 11:23:55 -4.68 -3.08 -531.938770 2 1 iter: 12 11:24:56 -4.63 -3.50 -531.935092 3 1 iter: 13 11:25:57 -5.09 -3.34 -531.939867 3 1 iter: 14 11:26:59 -5.39 -3.60 -531.937145 3 1 iter: 15 11:28:00 -5.73 -3.62 -531.937167 2 1 iter: 16 11:29:02 -5.76 -3.59 -531.940859 2 1 iter: 17 11:30:03 -5.97 -3.75 -531.939627 2 1 iter: 18 11:31:05 -6.31 -4.02 -531.938705 2 1 iter: 19 11:32:06 -6.01 -3.90 -531.941257 2 1 iter: 20 11:33:08 -6.25 -4.05 -531.940360 2 1 iter: 21 11:34:09 -6.14 -4.12 -531.940610 2 1 iter: 22 11:35:10 -6.30 -4.27 -531.940793 2 1 iter: 23 11:36:12 -6.66 -4.20 -531.940840 2 1 iter: 24 11:37:13 -6.47 -4.24 -531.937695 2 1 iter: 25 11:38:14 -6.46 -3.75 -531.940134 2 1 iter: 26 11:39:16 -6.73 -4.68 -531.939751 2 1 iter: 27 11:40:17 -7.30 -4.71 -531.939892 2 1 iter: 28 11:41:19 -7.43 -4.92 -531.939725 2 1 Converged after 28 iterations. Dipole moment: (-61.474145, -48.842074, -0.599219) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.310929 Potential: -597.857823 External: +0.000000 XC: -395.677907 Entropy (-ST): -1.679433 Local: +24.124793 -------------------------- Free energy: -532.779442 Extrapolated: -531.939725 Dipole-layer corrected work functions: 5.684043, 7.502022 eV Fermi level: -6.59303 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68919 0.48229 0 337 -6.58006 0.31175 0 338 -6.57701 0.30668 0 339 -6.53169 0.23419 1 336 -6.66362 0.44633 1 337 -6.60625 0.35533 1 338 -6.57513 0.30357 1 339 -6.56537 0.28752 No gap Forces in eV/Ang: 0 O 0.00081 -0.00680 -0.33616 1 O -0.00058 -0.01031 0.46914 2 O -0.44856 -0.00517 -0.66238 3 O 0.44777 -0.00506 -0.66192 4 O -0.00357 -0.08159 -0.00136 5 O 0.00755 0.07882 -0.12748 6 O 0.02158 0.02595 -0.09152 7 O -0.02474 0.02348 -0.09249 8 O 0.05197 -0.02086 -0.14689 9 O -0.12852 0.19945 0.04287 10 O -0.04522 0.06692 0.15639 11 O 0.09893 0.06384 0.16157 12 O 0.00230 -0.00034 0.12488 13 O 0.05067 -0.11764 0.11459 14 O 0.00028 0.03522 -0.31904 15 O 0.00067 0.00700 0.50648 16 O -0.45427 -0.00383 -0.64653 17 O 0.45747 -0.00290 -0.64646 18 O 0.00505 0.12751 0.04199 19 O 0.00955 -0.11716 -0.02880 20 O -0.06709 -0.01174 -0.01485 21 O 0.05912 -0.01419 -0.02606 22 O 0.08390 -0.05392 -0.23066 23 O -0.04821 -0.07479 0.15265 24 O 0.00278 0.02055 0.16389 25 O 0.03873 -0.00375 0.17543 26 O 0.01364 -0.21892 0.48892 27 O -0.14680 0.11518 0.00595 28 O 0.12081 0.06429 0.13084 29 O -0.00316 -0.04146 -0.32805 30 O 0.00303 -0.00224 0.46779 31 O -0.45149 0.01025 -0.66116 32 O 0.45286 0.00992 -0.66011 33 O 0.01220 -0.09301 0.14183 34 O 0.02774 -0.03416 0.14908 35 O 0.00752 -0.01116 -0.08457 36 O -0.01380 -0.00770 -0.09034 37 O 0.01867 0.01122 0.00485 38 O -0.00458 -0.05341 0.10372 39 O -0.04759 -0.08957 0.15846 40 O 0.04420 -0.02742 0.14743 41 O -0.14155 0.04735 -0.00332 42 O 0.07118 0.03893 0.07018 43 O 0.00025 0.00239 1.48251 44 O 0.00115 -0.01476 1.41227 45 O 0.00046 0.01087 1.41400 46 Ru 0.00009 -0.00170 1.63221 47 Ru -0.00012 0.08005 -2.43204 48 Ru 0.00542 0.05550 -0.04555 49 Ru 0.00067 0.06261 -0.52336 50 Ru 0.03474 0.04626 -0.05232 51 Ru 0.00326 -0.00853 -0.13438 52 Ru 0.07723 0.07442 0.06631 53 Ru -0.08023 0.01751 0.40739 54 Ru -0.00021 -0.00448 1.63278 55 Ru -0.00529 0.00973 -2.39145 56 Ru -0.00173 -0.18975 0.18493 57 Ru 0.00585 0.07712 -0.31532 58 Ru 0.04285 -0.03247 -0.10734 59 Ru 0.00821 -0.01180 -0.01665 60 Ru -0.02676 0.02423 -0.26325 61 Ru -0.00024 0.00704 1.64048 62 Ru -0.00234 -0.08596 -2.42828 63 Ru -0.00879 0.13879 0.00666 64 Ru 0.00670 -0.09917 -0.43391 65 Ru -0.00076 -0.00432 0.10005 66 Ru 0.00256 0.02390 0.02781 67 Ru -0.09187 0.05009 -0.16663 68 O -0.06857 0.06185 0.12046 69 O 0.02316 -0.05007 0.11912 70 O 0.01599 0.06578 0.10660 71 O 0.14795 -0.08081 0.22505 72 Ti -0.13385 0.01834 -0.00069 73 Ti 0.19611 -0.07496 0.05650 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.197618 0.004068 20.131445 ( 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 -0.023420 -0.018899 23.272275 ( 0.0000, 0.0000, 0.0000) 9 O 3.234973 -0.044660 22.755579 ( 0.0000, 0.0000, 0.0000) 10 O 1.243011 1.551994 21.390846 ( 0.0000, 0.0000, 0.0000) 11 O 5.148928 1.554937 21.376414 ( 0.0000, 0.0000, 0.0000) 12 O 0.043588 0.039178 25.941993 ( 0.0000, 0.0000, 0.0000) 13 O 4.437168 1.517655 24.647441 ( 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 3.194354 3.094653 20.165425 ( 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 -0.015777 3.112949 23.356512 ( 0.0000, 0.0000, 0.0000) 23 O 3.223278 3.123574 22.548711 ( 0.0000, 0.0000, 0.0000) 24 O 1.230269 4.676230 21.390747 ( 0.0000, 0.0000, 0.0000) 25 O 5.169807 4.683234 21.375427 ( 0.0000, 0.0000, 0.0000) 26 O 0.034535 3.014425 25.674581 ( 0.0000, 0.0000, 0.0000) 27 O 4.532558 4.707242 24.847898 ( 0.0000, 0.0000, 0.0000) 28 O 1.911766 4.741915 24.775410 ( 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 3.190834 6.219294 20.147724 ( 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 -0.005056 6.220466 23.440655 ( 0.0000, 0.0000, 0.0000) 38 O 3.215877 6.224076 22.527825 ( 0.0000, 0.0000, 0.0000) 39 O 1.250395 7.779230 21.377664 ( 0.0000, 0.0000, 0.0000) 40 O 5.150246 7.772619 21.362161 ( 0.0000, 0.0000, 0.0000) 41 O 4.512928 7.804534 24.749321 ( 0.0000, 0.0000, 0.0000) 42 O 1.948343 7.768892 24.671933 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002972 -0.003663 21.354579 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199994 1.509183 21.455153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204658 -0.001026 24.898624 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004298 1.425974 24.693413 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002951 3.123340 21.388357 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200643 4.664977 21.411736 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.021998 4.542375 24.594630 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002701 6.239886 21.418462 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201363 7.804306 21.434647 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037857 7.945125 24.613378 ( 0.0000, 0.0000, 0.0000) 68 O 3.227622 6.320806 26.812544 ( 0.0000, 0.0000, 0.0000) 69 O 3.108863 3.009819 26.708342 ( 0.0000, 0.0000, 0.0000) 70 O 3.103803 0.030141 26.574022 ( 0.0000, 0.0000, 0.0000) 71 O 1.955891 1.511005 24.556468 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.252973 6.229352 25.173543 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.179359 3.117415 25.077084 ( 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 11:43:31 -1.90 +inf -532.069623 3 1 iter: 2 11:44:34 -2.18 -2.52 -542.893038 3 1 iter: 3 11:45:35 -2.40 -1.61 -532.038249 3 1 iter: 4 11:46:37 -3.10 -2.62 -532.001393 3 1 iter: 5 11:47:39 -3.89 -2.81 -531.977965 3 1 iter: 6 11:48:40 -4.23 -3.15 -531.972407 2 1 iter: 7 11:49:42 -4.41 -3.12 -531.981926 3 1 iter: 8 11:50:43 -4.53 -3.24 -531.977540 2 1 iter: 9 11:51:44 -4.74 -3.32 -531.972786 2 1 iter: 10 11:52:46 -4.83 -3.47 -531.981108 3 1 iter: 11 11:53:47 -4.94 -3.22 -531.975828 3 1 iter: 12 11:54:49 -4.87 -3.50 -531.965520 3 1 iter: 13 11:55:50 -5.35 -3.26 -531.968357 3 1 iter: 14 11:56:52 -5.49 -3.54 -531.969384 2 1 iter: 15 11:57:53 -5.68 -3.80 -531.968597 2 1 iter: 16 11:58:55 -6.11 -3.65 -531.969590 2 1 iter: 17 11:59:56 -6.26 -3.87 -531.970446 2 1 iter: 18 12:00:58 -6.24 -3.96 -531.970459 2 1 iter: 19 12:01:59 -5.83 -4.05 -531.972135 2 1 iter: 20 12:03:00 -6.33 -4.29 -531.972001 2 1 iter: 21 12:04:02 -6.74 -4.27 -531.970993 2 1 iter: 22 12:05:04 -6.78 -4.22 -531.971723 2 1 iter: 23 12:06:06 -7.00 -4.36 -531.972166 2 1 iter: 24 12:07:07 -7.15 -4.30 -531.971350 2 1 iter: 25 12:08:09 -7.45 -4.54 -531.971504 2 1 Converged after 25 iterations. Dipole moment: (-61.063580, -48.081267, -0.600741) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +437.369527 Potential: -597.098582 External: +0.000000 XC: -395.525684 Entropy (-ST): -1.671121 Local: +24.118795 -------------------------- Free energy: -532.807064 Extrapolated: -531.971504 Dipole-layer corrected work functions: 5.683661, 7.506258 eV Fermi level: -6.59496 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69221 0.48374 0 337 -6.58159 0.31108 0 338 -6.57662 0.30285 0 339 -6.52994 0.22864 1 336 -6.66830 0.45037 1 337 -6.60855 0.35594 1 338 -6.57990 0.30828 1 339 -6.56838 0.28930 No gap Forces in eV/Ang: 0 O 0.00066 -0.01038 -0.33521 1 O -0.00007 -0.00752 0.47781 2 O -0.44790 -0.00481 -0.66229 3 O 0.44722 -0.00467 -0.66174 4 O -0.00215 -0.05789 -0.10750 5 O 0.01259 0.07772 -0.15803 6 O 0.01683 0.02594 -0.07904 7 O -0.02035 0.02353 -0.08064 8 O 0.05273 0.07204 -0.12967 9 O -0.10839 0.17315 0.01748 10 O 0.00355 0.04308 0.11624 11 O 0.05258 0.02641 0.12953 12 O -0.02483 0.04138 0.11372 13 O -0.06945 -0.03724 0.11910 14 O 0.00032 0.03846 -0.32109 15 O 0.00142 0.00676 0.51183 16 O -0.45460 -0.00384 -0.64654 17 O 0.45775 -0.00301 -0.64627 18 O 0.01113 0.09397 -0.05554 19 O 0.01452 -0.10493 -0.04630 20 O -0.06843 -0.01096 -0.01109 21 O 0.06034 -0.01342 -0.02296 22 O 0.07418 -0.22121 -0.25248 23 O -0.04588 -0.08205 0.14724 24 O 0.01326 0.01657 0.16272 25 O 0.02379 -0.00596 0.16480 26 O -0.02189 -0.22871 0.38788 27 O -0.11753 0.09744 -0.01284 28 O 0.09341 0.04098 0.13370 29 O -0.00299 -0.04185 -0.32661 30 O 0.00387 -0.00238 0.47918 31 O -0.45151 0.00983 -0.66104 32 O 0.45288 0.00962 -0.66000 33 O 0.03590 -0.04323 0.04230 34 O 0.03229 -0.04633 0.15255 35 O 0.00004 -0.01461 -0.07333 36 O -0.00651 -0.01077 -0.07935 37 O 0.02534 0.04189 -0.02996 38 O -0.01155 -0.01471 0.13173 39 O -0.01735 -0.06837 0.14342 40 O 0.01244 -0.02870 0.14488 41 O -0.19164 0.04224 -0.01067 42 O 0.06300 0.02987 0.04427 43 O 0.00029 0.00227 1.48200 44 O 0.00119 -0.01252 1.41222 45 O 0.00052 0.00980 1.41378 46 Ru 0.00004 -0.00132 1.63114 47 Ru -0.00035 0.07886 -2.42605 48 Ru 0.00348 0.04294 -0.03492 49 Ru 0.00023 0.06993 -0.54382 50 Ru 0.03935 0.03159 0.01140 51 Ru -0.02691 0.04538 0.01131 52 Ru 0.05502 0.02805 0.09542 53 Ru 0.06166 -0.03936 0.42339 54 Ru -0.00002 -0.00400 1.63289 55 Ru -0.00549 0.00931 -2.38630 56 Ru -0.00477 -0.17849 0.20100 57 Ru 0.00449 0.07496 -0.31150 58 Ru 0.04271 -0.01830 -0.06786 59 Ru 0.00353 -0.00820 0.03857 60 Ru 0.03656 0.16493 0.01898 61 Ru -0.00005 0.00654 1.63956 62 Ru -0.00256 -0.08529 -2.42282 63 Ru -0.01177 0.13064 0.06293 64 Ru 0.00633 -0.10124 -0.43407 65 Ru -0.00634 0.01206 0.11865 66 Ru -0.00483 -0.02084 0.09496 67 Ru -0.06324 -0.03922 -0.07918 68 O -0.03887 0.11375 0.01245 69 O 0.03301 -0.05428 0.05558 70 O 0.02695 0.07265 0.11245 71 O 0.20585 0.00593 0.17583 72 Ti -0.13230 0.11207 -0.06269 73 Ti 0.13366 -0.19595 -0.00949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197138 0.000576 20.135778 ( 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 -0.021704 -0.021100 23.267520 ( 0.0000, 0.0000, 0.0000) 9 O 3.228847 -0.034235 22.757533 ( 0.0000, 0.0000, 0.0000) 10 O 1.241769 1.555928 21.397719 ( 0.0000, 0.0000, 0.0000) 11 O 5.153000 1.558595 21.382073 ( 0.0000, 0.0000, 0.0000) 12 O 0.044247 0.032782 25.956137 ( 0.0000, 0.0000, 0.0000) 13 O 4.442940 1.510988 24.655225 ( 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 3.193893 3.100692 20.169722 ( 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 -0.012041 3.112531 23.352008 ( 0.0000, 0.0000, 0.0000) 23 O 3.222324 3.119267 22.558272 ( 0.0000, 0.0000, 0.0000) 24 O 1.231386 4.676604 21.399068 ( 0.0000, 0.0000, 0.0000) 25 O 5.171731 4.682556 21.383354 ( 0.0000, 0.0000, 0.0000) 26 O 0.038748 3.011381 25.690254 ( 0.0000, 0.0000, 0.0000) 27 O 4.528690 4.709825 24.851597 ( 0.0000, 0.0000, 0.0000) 28 O 1.911282 4.744386 24.787727 ( 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 3.191389 6.214109 20.159212 ( 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 -0.003745 6.218603 23.447076 ( 0.0000, 0.0000, 0.0000) 38 O 3.216331 6.220986 22.533396 ( 0.0000, 0.0000, 0.0000) 39 O 1.248523 7.776317 21.385219 ( 0.0000, 0.0000, 0.0000) 40 O 5.152814 7.772492 21.367523 ( 0.0000, 0.0000, 0.0000) 41 O 4.510388 7.805358 24.749044 ( 0.0000, 0.0000, 0.0000) 42 O 1.949687 7.772490 24.676969 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001254 -0.001361 21.352731 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201432 1.509937 21.451916 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205971 -0.000351 24.906450 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001682 1.420424 24.711390 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000700 3.123093 21.386370 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201709 4.663184 21.418023 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.019067 4.538539 24.585056 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003476 6.239666 21.421657 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201816 7.804529 21.439651 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033865 7.952117 24.605404 ( 0.0000, 0.0000, 0.0000) 68 O 3.222733 6.331373 26.822511 ( 0.0000, 0.0000, 0.0000) 69 O 3.115041 3.009034 26.717680 ( 0.0000, 0.0000, 0.0000) 70 O 3.106442 0.033664 26.581361 ( 0.0000, 0.0000, 0.0000) 71 O 1.957288 1.505211 24.583126 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.244244 6.228427 25.180864 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.186622 3.120666 25.086863 ( 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 12:10:22 -1.92 +inf -532.360246 3 1 iter: 2 12:11:24 -1.76 -2.28 -569.592416 3 1 iter: 3 12:12:26 -2.06 -1.32 -533.585760 4 1 iter: 4 12:13:28 -2.26 -2.08 -532.205921 3 1 iter: 5 12:14:29 -3.01 -2.40 -532.023531 3 1 iter: 6 12:15:31 -3.83 -2.82 -532.011300 3 1 iter: 7 12:16:32 -4.17 -3.03 -532.009541 2 1 iter: 8 12:17:34 -4.21 -2.98 -532.054993 3 1 iter: 9 12:18:35 -4.66 -2.86 -532.017411 2 1 iter: 10 12:19:37 -4.48 -3.17 -532.017714 3 1 iter: 11 12:20:39 -4.58 -3.20 -532.016237 3 1 iter: 12 12:21:40 -4.82 -3.18 -532.009876 3 1 iter: 13 12:22:42 -4.89 -3.38 -531.999978 3 1 iter: 14 12:23:43 -5.19 -3.42 -532.012584 3 1 iter: 15 12:24:44 -4.87 -3.33 -532.000118 3 1 iter: 16 12:25:46 -5.10 -3.53 -531.999291 2 1 iter: 17 12:26:47 -5.55 -3.40 -532.000491 2 1 iter: 18 12:27:49 -5.89 -3.66 -532.001156 2 1 iter: 19 12:28:50 -5.93 -3.68 -532.002083 2 1 iter: 20 12:29:52 -5.74 -3.96 -532.004582 2 1 iter: 21 12:30:53 -6.53 -4.12 -532.003539 2 1 iter: 22 12:31:55 -6.52 -4.34 -532.003898 2 1 iter: 23 12:32:56 -6.82 -4.39 -532.004301 2 1 iter: 24 12:33:58 -6.97 -4.27 -532.003112 2 1 iter: 25 12:34:59 -7.48 -4.45 -532.003449 2 1 Converged after 25 iterations. Dipole moment: (-61.511361, -48.511531, -0.604771) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.526637 Potential: -595.608759 External: +0.000000 XC: -395.204867 Entropy (-ST): -1.668063 Local: +24.117572 -------------------------- Free energy: -532.837481 Extrapolated: -532.003449 Dipole-layer corrected work functions: 5.683654, 7.518476 eV Fermi level: -6.60107 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69821 0.48360 0 337 -6.58556 0.30754 0 338 -6.58248 0.30245 0 339 -6.53222 0.22293 1 336 -6.67557 0.45206 1 337 -6.61537 0.35714 1 338 -6.58899 0.31323 1 339 -6.57461 0.28950 No gap Forces in eV/Ang: 0 O 0.00039 -0.01594 -0.33254 1 O 0.00056 -0.00316 0.48416 2 O -0.44642 -0.00484 -0.66339 3 O 0.44599 -0.00473 -0.66277 4 O -0.00009 -0.01659 -0.20397 5 O 0.01819 0.07254 -0.15689 6 O 0.01090 0.02542 -0.06265 7 O -0.01477 0.02342 -0.06529 8 O 0.04681 0.18138 -0.06927 9 O -0.04847 0.07286 0.01932 10 O 0.06342 0.01416 0.03752 11 O -0.03291 -0.01203 0.05019 12 O -0.05432 0.04609 0.03260 13 O -0.14680 0.07941 0.08931 14 O 0.00030 0.04047 -0.32269 15 O 0.00194 0.00516 0.51501 16 O -0.45445 -0.00398 -0.64799 17 O 0.45716 -0.00333 -0.64753 18 O 0.01205 0.02694 -0.13984 19 O 0.01870 -0.09582 -0.05864 20 O -0.06710 -0.00837 -0.01079 21 O 0.05967 -0.00989 -0.02157 22 O 0.05471 -0.32657 -0.12359 23 O -0.06535 -0.05961 0.11046 24 O 0.00136 0.00207 0.11663 25 O -0.00828 -0.00502 0.09754 26 O -0.11268 -0.14613 0.14736 27 O -0.02357 0.08047 -0.05203 28 O -0.02404 0.00713 0.07645 29 O -0.00237 -0.04092 -0.32437 30 O 0.00389 -0.00144 0.49390 31 O -0.45107 0.00995 -0.66183 32 O 0.45238 0.00993 -0.66097 33 O 0.04866 0.03998 -0.10842 34 O 0.03236 -0.06025 0.18244 35 O -0.00806 -0.02036 -0.06209 36 O 0.00193 -0.01712 -0.06719 37 O 0.02286 0.06385 -0.04992 38 O 0.00531 0.03226 0.11607 39 O 0.03190 -0.00552 0.07372 40 O -0.03675 -0.02143 0.11185 41 O -0.18737 0.03683 -0.02523 42 O -0.00144 0.02810 -0.00479 43 O 0.00052 0.00154 1.47763 44 O 0.00098 -0.00982 1.40968 45 O 0.00071 0.00943 1.41119 46 Ru -0.00004 -0.00099 1.63032 47 Ru -0.00075 0.07507 -2.42108 48 Ru 0.00128 0.02092 -0.01160 49 Ru -0.00038 0.07590 -0.56338 50 Ru 0.02850 0.00777 0.06967 51 Ru -0.04235 0.07836 0.17705 52 Ru 0.00258 -0.04796 0.14137 53 Ru 0.21970 -0.09637 0.33895 54 Ru 0.00015 -0.00434 1.63405 55 Ru -0.00496 0.00755 -2.38021 56 Ru -0.00693 -0.15602 0.21924 57 Ru 0.00296 0.07689 -0.30992 58 Ru 0.02768 0.02273 0.01900 59 Ru 0.00527 -0.01090 0.13619 60 Ru 0.08893 0.13278 0.32600 61 Ru 0.00013 0.00706 1.63991 62 Ru -0.00294 -0.08153 -2.41862 63 Ru -0.01190 0.11677 0.15189 64 Ru 0.00509 -0.10266 -0.42905 65 Ru -0.00873 0.02455 0.11920 66 Ru -0.00947 -0.04539 0.14849 67 Ru -0.01891 -0.09061 0.02486 68 O -0.04480 0.05451 -0.09505 69 O 0.02238 -0.05274 0.07154 70 O 0.05489 0.03646 0.13039 71 O 0.16159 0.09226 0.08469 72 Ti -0.09656 0.19250 0.03229 73 Ti 0.01992 -0.25597 -0.00627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196816 -0.001750 20.135650 ( 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 -0.020268 -0.019010 23.262837 ( 0.0000, 0.0000, 0.0000) 9 O 3.224521 -0.026614 22.760331 ( 0.0000, 0.0000, 0.0000) 10 O 1.242161 1.558789 21.402634 ( 0.0000, 0.0000, 0.0000) 11 O 5.155003 1.560930 21.385802 ( 0.0000, 0.0000, 0.0000) 12 O 0.044116 0.029307 25.967982 ( 0.0000, 0.0000, 0.0000) 13 O 4.443019 1.508509 24.662429 ( 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 3.193682 3.104730 20.170507 ( 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 -0.008944 3.106510 23.348105 ( 0.0000, 0.0000, 0.0000) 23 O 3.221228 3.115347 22.568095 ( 0.0000, 0.0000, 0.0000) 24 O 1.232205 4.676795 21.406271 ( 0.0000, 0.0000, 0.0000) 25 O 5.172900 4.682165 21.389560 ( 0.0000, 0.0000, 0.0000) 26 O 0.039888 3.006636 25.700685 ( 0.0000, 0.0000, 0.0000) 27 O 4.524451 4.712695 24.854965 ( 0.0000, 0.0000, 0.0000) 28 O 1.911199 4.746242 24.798733 ( 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 3.192431 6.211495 20.164778 ( 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 -0.002479 6.217941 23.451130 ( 0.0000, 0.0000, 0.0000) 38 O 3.217029 6.219595 22.540137 ( 0.0000, 0.0000, 0.0000) 39 O 1.248151 7.774801 21.390956 ( 0.0000, 0.0000, 0.0000) 40 O 5.153849 7.772183 21.372039 ( 0.0000, 0.0000, 0.0000) 41 O 4.505276 7.805535 24.748946 ( 0.0000, 0.0000, 0.0000) 42 O 1.951063 7.775312 24.680607 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000327 0.000662 21.352075 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201855 1.511383 21.453133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207150 -0.000793 24.914944 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002165 1.413610 24.728371 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001240 3.123260 21.385540 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202639 4.661835 21.424573 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.017870 4.538076 24.585264 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004012 6.240117 21.425453 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202125 7.804117 21.445382 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030675 7.955194 24.601300 ( 0.0000, 0.0000, 0.0000) 68 O 3.218023 6.340506 26.830540 ( 0.0000, 0.0000, 0.0000) 69 O 3.121369 3.009191 26.727806 ( 0.0000, 0.0000, 0.0000) 70 O 3.110211 0.035498 26.589470 ( 0.0000, 0.0000, 0.0000) 71 O 1.961403 1.502708 24.605702 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.236695 6.231442 25.188926 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190974 3.118535 25.095297 ( 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 12:37:12 -2.08 +inf -532.452079 3 1 iter: 2 12:38:14 -1.68 -2.22 -579.497151 35 1 iter: 3 12:39:16 -2.09 -1.28 -536.308967 4 1 iter: 4 12:40:17 -2.13 -1.83 -532.104186 3 1 iter: 5 12:41:19 -2.92 -2.67 -532.050946 3 1 iter: 6 12:42:20 -3.62 -2.88 -532.037277 3 1 iter: 7 12:43:22 -3.94 -3.18 -532.033054 2 1 iter: 8 12:44:23 -4.46 -2.99 -532.048304 3 1 iter: 9 12:45:25 -4.47 -3.15 -532.046759 3 1 iter: 10 12:46:27 -4.59 -3.17 -532.038034 2 1 iter: 11 12:47:29 -4.78 -3.37 -532.043414 3 1 iter: 12 12:48:30 -4.99 -3.17 -532.038073 3 1 iter: 13 12:49:32 -4.74 -3.36 -532.023151 3 1 iter: 14 12:50:34 -5.07 -3.21 -532.032131 3 1 iter: 15 12:51:35 -5.25 -3.61 -532.031294 2 1 iter: 16 12:52:37 -5.25 -3.71 -532.027012 2 1 iter: 17 12:53:38 -5.74 -3.80 -532.027981 2 1 iter: 18 12:54:40 -5.93 -4.00 -532.027835 2 1 iter: 19 12:55:41 -6.30 -3.90 -532.027877 2 1 iter: 20 12:56:43 -5.98 -4.05 -532.029898 2 1 iter: 21 12:57:45 -6.55 -4.21 -532.029730 2 1 iter: 22 12:58:46 -6.87 -4.25 -532.028755 2 1 iter: 23 12:59:48 -6.75 -4.41 -532.030258 2 1 iter: 24 13:00:49 -7.17 -4.17 -532.029651 2 1 iter: 25 13:01:51 -7.59 -4.45 -532.029407 2 1 Converged after 25 iterations. Dipole moment: (-61.923750, -49.164651, -0.607228) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.122681 Potential: -593.685671 External: +0.000000 XC: -394.767867 Entropy (-ST): -1.662429 Local: +24.132664 -------------------------- Free energy: -532.860621 Extrapolated: -532.029407 Dipole-layer corrected work functions: 5.682933, 7.525211 eV Fermi level: -6.60407 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.70221 0.48492 0 337 -6.58911 0.30844 0 338 -6.58680 0.30462 0 339 -6.53381 0.22081 1 336 -6.67907 0.45278 1 337 -6.61927 0.35861 1 338 -6.59439 0.31721 1 339 -6.57798 0.29009 No gap Forces in eV/Ang: 0 O 0.00026 -0.01979 -0.33039 1 O 0.00087 -0.00067 0.48594 2 O -0.44548 -0.00482 -0.66225 3 O 0.44523 -0.00475 -0.66163 4 O 0.00105 0.00717 -0.15788 5 O 0.02339 0.06663 -0.14769 6 O 0.00951 0.02614 -0.05735 7 O -0.01345 0.02455 -0.06024 8 O 0.04824 0.20611 0.07344 9 O -0.01998 -0.00119 0.00184 10 O 0.09603 0.00328 -0.02410 11 O -0.08087 -0.01588 -0.00318 12 O -0.08636 0.02431 0.04081 13 O -0.08072 0.08778 0.09660 14 O 0.00034 0.04135 -0.32344 15 O 0.00216 0.00403 0.51592 16 O -0.45398 -0.00391 -0.64687 17 O 0.45636 -0.00333 -0.64629 18 O 0.01222 -0.00033 -0.11587 19 O 0.02282 -0.09018 -0.05791 20 O -0.06518 -0.00643 -0.01385 21 O 0.05830 -0.00691 -0.02342 22 O 0.04235 -0.23313 0.03775 23 O -0.09966 -0.03475 0.03962 24 O -0.01021 0.00254 0.06187 25 O -0.02287 -0.01273 0.07822 26 O -0.13767 -0.09645 0.03560 27 O 0.06416 0.06907 -0.05419 28 O -0.09876 -0.02403 0.03412 29 O -0.00181 -0.03932 -0.32412 30 O 0.00348 -0.00045 0.50208 31 O -0.45068 0.00991 -0.66053 32 O 0.45190 0.00997 -0.65978 33 O 0.02733 0.06505 -0.16916 34 O 0.03327 -0.06527 0.21991 35 O -0.01035 -0.02477 -0.06003 36 O 0.00466 -0.02251 -0.06420 37 O 0.01312 0.07457 -0.02984 38 O 0.01007 0.04445 0.05687 39 O 0.04601 0.02012 0.03348 40 O -0.04920 -0.00712 0.09490 41 O -0.11449 0.04180 -0.03691 42 O -0.06016 0.05755 -0.01887 43 O 0.00067 0.00081 1.47900 44 O 0.00080 -0.00765 1.41177 45 O 0.00082 0.00890 1.41299 46 Ru -0.00002 -0.00112 1.62925 47 Ru -0.00098 0.07286 -2.41563 48 Ru 0.00032 0.00789 0.00217 49 Ru -0.00151 0.08271 -0.57493 50 Ru 0.00745 -0.00518 0.09476 51 Ru -0.03482 0.05851 0.22380 52 Ru -0.03569 -0.07548 0.17724 53 Ru 0.25333 -0.08791 0.21453 54 Ru 0.00025 -0.00413 1.63425 55 Ru -0.00447 0.00659 -2.37439 56 Ru -0.00772 -0.14177 0.23155 57 Ru 0.00163 0.07968 -0.30985 58 Ru 0.00502 0.03658 0.09698 59 Ru 0.00538 -0.00385 0.17236 60 Ru 0.07345 -0.01500 0.36007 61 Ru 0.00021 0.00731 1.63968 62 Ru -0.00306 -0.07966 -2.41367 63 Ru -0.01045 0.10820 0.20386 64 Ru 0.00363 -0.10817 -0.42532 65 Ru -0.00982 0.01362 0.09980 66 Ru -0.00858 -0.02750 0.13009 67 Ru -0.00738 -0.07875 0.05204 68 O -0.05215 0.01825 -0.12074 69 O 0.05722 -0.05418 0.06840 70 O 0.07722 0.00786 0.14939 71 O 0.05795 0.11167 -0.00986 72 Ti -0.07894 0.17248 0.03226 73 Ti -0.03287 -0.19463 0.05817 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196450 -0.004599 20.132869 ( 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 -0.019331 -0.012129 23.256012 ( 0.0000, 0.0000, 0.0000) 9 O 3.219333 -0.017505 22.766521 ( 0.0000, 0.0000, 0.0000) 10 O 1.244972 1.563104 21.408940 ( 0.0000, 0.0000, 0.0000) 11 O 5.156140 1.564401 21.389219 ( 0.0000, 0.0000, 0.0000) 12 O 0.040881 0.025320 25.992432 ( 0.0000, 0.0000, 0.0000) 13 O 4.439906 1.506299 24.677146 ( 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 3.193548 3.109969 20.170113 ( 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 -0.005380 3.094174 23.344572 ( 0.0000, 0.0000, 0.0000) 23 O 3.219001 3.109502 22.582368 ( 0.0000, 0.0000, 0.0000) 24 O 1.233195 4.677343 21.417262 ( 0.0000, 0.0000, 0.0000) 25 O 5.174726 4.681998 21.398707 ( 0.0000, 0.0000, 0.0000) 26 O 0.037732 2.995067 25.712180 ( 0.0000, 0.0000, 0.0000) 27 O 4.519138 4.719210 24.866154 ( 0.0000, 0.0000, 0.0000) 28 O 1.908807 4.749421 24.820788 ( 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 3.193820 6.208989 20.168734 ( 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 -0.000687 6.217923 23.458862 ( 0.0000, 0.0000, 0.0000) 38 O 3.218960 6.218664 22.549308 ( 0.0000, 0.0000, 0.0000) 39 O 1.249081 7.773574 21.399012 ( 0.0000, 0.0000, 0.0000) 40 O 5.154582 7.771634 21.378297 ( 0.0000, 0.0000, 0.0000) 41 O 4.496420 7.805536 24.751392 ( 0.0000, 0.0000, 0.0000) 42 O 1.951681 7.781248 24.687302 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002627 0.003940 21.350974 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202354 1.513190 21.460149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207897 -0.003174 24.934921 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005167 1.397783 24.755949 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004028 3.124315 21.386044 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204541 4.659916 21.436912 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.016145 4.534412 24.591923 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005072 6.241584 21.432558 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202955 7.804027 21.455772 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.025530 7.961386 24.596220 ( 0.0000, 0.0000, 0.0000) 68 O 3.208718 6.358282 26.849256 ( 0.0000, 0.0000, 0.0000) 69 O 3.138841 3.013691 26.753059 ( 0.0000, 0.0000, 0.0000) 70 O 3.122510 0.032419 26.609112 ( 0.0000, 0.0000, 0.0000) 71 O 1.968221 1.499617 24.642295 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.224340 6.239715 25.210004 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194736 3.112392 25.117814 ( 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 13:04:04 -1.49 +inf -537.253282 4 1 iter: 2 13:05:05 +0.29 -1.71 -954.381251 35 1 iter: 3 13:06:07 -1.07 -0.86 -583.333694 37 1 iter: 4 13:07:09 -1.16 -1.34 -534.065152 35 1 iter: 5 13:08:11 -1.65 -2.01 -532.299012 4 1 iter: 6 13:09:12 -1.90 -2.51 -532.120372 3 1 iter: 7 13:10:14 -2.18 -2.69 -532.240920 2 1 iter: 8 13:11:16 -2.69 -2.39 -532.093221 3 1 iter: 9 13:12:17 -3.02 -2.84 -532.155735 3 1 iter: 10 13:13:19 -3.27 -2.70 -532.079584 3 1 iter: 11 13:14:21 -3.36 -3.02 -532.085105 3 1 iter: 12 13:15:23 -3.43 -2.99 -532.108473 3 1 iter: 13 13:16:24 -3.82 -2.89 -532.090786 3 1 iter: 14 13:17:26 -4.13 -2.98 -532.075493 2 1 iter: 15 13:18:28 -4.38 -3.20 -532.074809 3 1 iter: 16 13:19:29 -4.32 -3.19 -532.065756 3 1 iter: 17 13:20:31 -4.33 -3.54 -532.058451 3 1 iter: 18 13:21:33 -4.90 -3.38 -532.065448 3 1 iter: 19 13:22:35 -5.08 -3.64 -532.061523 2 1 iter: 20 13:23:37 -5.21 -3.71 -532.061107 2 1 iter: 21 13:24:38 -5.29 -3.63 -532.062409 2 1 iter: 22 13:25:40 -5.35 -3.93 -532.064895 2 1 iter: 23 13:26:42 -5.72 -3.91 -532.062551 2 1 iter: 24 13:27:44 -6.13 -3.99 -532.063128 2 1 iter: 25 13:28:46 -6.14 -4.20 -532.062487 2 1 iter: 26 13:29:48 -6.41 -4.12 -532.063183 2 1 iter: 27 13:30:49 -6.50 -4.41 -532.064303 2 1 iter: 28 13:31:51 -6.95 -4.39 -532.064162 2 1 iter: 29 13:32:53 -7.14 -4.46 -532.063505 2 1 iter: 30 13:33:55 -7.36 -4.64 -532.064082 2 1 iter: 31 13:34:56 -6.91 -4.56 -532.063295 2 1 iter: 32 13:35:58 -7.14 -4.63 -532.063371 2 1 iter: 33 13:37:00 -7.58 -4.65 -532.063681 2 1 Converged after 33 iterations. Dipole moment: (-62.182691, -49.895980, -0.605807) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.759023 Potential: -590.168417 External: +0.000000 XC: -393.991869 Entropy (-ST): -1.651039 Local: +24.163101 -------------------------- Free energy: -532.889201 Extrapolated: -532.063681 Dipole-layer corrected work functions: 5.683952, 7.521919 eV Fermi level: -6.60294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.70237 0.48663 0 337 -6.59239 0.31578 0 338 -6.58616 0.30545 0 339 -6.53147 0.21904 1 336 -6.67855 0.45367 1 337 -6.61836 0.35899 1 338 -6.59859 0.32610 1 339 -6.57668 0.28983 No gap Forces in eV/Ang: 0 O 0.00025 -0.02377 -0.32881 1 O 0.00115 0.00212 0.49064 2 O -0.44544 -0.00482 -0.66294 3 O 0.44540 -0.00477 -0.66237 4 O 0.00304 0.03823 -0.00687 5 O 0.03187 0.05521 -0.13074 6 O 0.00914 0.02872 -0.05778 7 O -0.01301 0.02786 -0.06045 8 O 0.06976 0.20581 0.28657 9 O -0.01797 -0.05838 -0.01484 10 O 0.12688 -0.01599 -0.10444 11 O -0.11783 -0.02215 -0.05694 12 O -0.05100 -0.13365 -0.00714 13 O 0.05404 0.04899 0.15204 14 O 0.00040 0.04214 -0.32520 15 O 0.00235 0.00117 0.52096 16 O -0.45391 -0.00383 -0.64742 17 O 0.45589 -0.00326 -0.64667 18 O 0.01809 -0.02797 -0.02463 19 O 0.03034 -0.07829 -0.04039 20 O -0.06116 -0.00458 -0.02346 21 O 0.05473 -0.00368 -0.03160 22 O 0.02302 -0.08957 0.21572 23 O -0.08860 0.02247 -0.08241 24 O 0.00183 0.03027 0.00702 25 O -0.02239 -0.02563 0.09466 26 O -0.08840 0.01394 -0.00699 27 O 0.16412 0.05712 -0.02476 28 O -0.14999 -0.06576 0.04074 29 O -0.00101 -0.03639 -0.32594 30 O 0.00314 0.00211 0.51368 31 O -0.45104 0.00986 -0.66125 32 O 0.45206 0.00995 -0.66061 33 O 0.01792 0.06128 -0.12481 34 O 0.03695 -0.06523 0.28849 35 O -0.01046 -0.03050 -0.06532 36 O 0.00540 -0.02992 -0.06836 37 O -0.00533 0.09263 -0.01768 38 O -0.01548 0.06130 0.04432 39 O 0.04086 0.04582 0.02538 40 O -0.03918 0.02303 0.08144 41 O -0.00719 0.05941 -0.05317 42 O -0.10708 0.12685 -0.00241 43 O 0.00083 0.00057 1.47598 44 O 0.00051 -0.00591 1.40878 45 O 0.00097 0.00832 1.40956 46 Ru 0.00016 -0.00108 1.63053 47 Ru -0.00116 0.07151 -2.42342 48 Ru -0.00075 -0.00522 0.02267 49 Ru -0.00353 0.09607 -0.58382 50 Ru -0.02329 -0.00489 0.10057 51 Ru -0.01343 0.00611 0.17938 52 Ru -0.05011 -0.06555 0.21555 53 Ru 0.18442 -0.05378 -0.01429 54 Ru 0.00041 -0.00412 1.63654 55 Ru -0.00395 0.00550 -2.38185 56 Ru -0.00829 -0.12529 0.25779 57 Ru 0.00002 0.08161 -0.30440 58 Ru -0.02770 0.02817 0.17348 59 Ru -0.00212 0.01115 0.12171 60 Ru 0.00299 -0.20356 0.29005 61 Ru 0.00031 0.00764 1.64094 62 Ru -0.00309 -0.07883 -2.42115 63 Ru -0.00946 0.09866 0.26548 64 Ru 0.00132 -0.12088 -0.41575 65 Ru -0.01181 -0.02041 0.05340 66 Ru -0.00381 0.01770 0.02625 67 Ru -0.01294 -0.09135 0.10740 68 O -0.01862 0.00757 -0.02570 69 O 0.04035 -0.04714 -0.06756 70 O 0.07229 -0.01655 0.14745 71 O -0.07473 0.15241 -0.05633 72 Ti -0.05942 0.06421 -0.01611 73 Ti -0.04100 -0.04194 0.15788 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196109 -0.006289 20.131987 ( 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 -0.016774 -0.002865 23.256409 ( 0.0000, 0.0000, 0.0000) 9 O 3.214199 -0.010050 22.771255 ( 0.0000, 0.0000, 0.0000) 10 O 1.249601 1.566564 21.412318 ( 0.0000, 0.0000, 0.0000) 11 O 5.155152 1.567131 21.391171 ( 0.0000, 0.0000, 0.0000) 12 O 0.038476 0.017955 26.012398 ( 0.0000, 0.0000, 0.0000) 13 O 4.439053 1.504943 24.692483 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.193668 3.113979 20.170332 ( 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 -0.001477 3.082766 23.346184 ( 0.0000, 0.0000, 0.0000) 23 O 3.215847 3.104630 22.594016 ( 0.0000, 0.0000, 0.0000) 24 O 1.234336 4.678287 21.426766 ( 0.0000, 0.0000, 0.0000) 25 O 5.175872 4.681089 21.408526 ( 0.0000, 0.0000, 0.0000) 26 O 0.036009 2.986893 25.722028 ( 0.0000, 0.0000, 0.0000) 27 O 4.517177 4.724919 24.874265 ( 0.0000, 0.0000, 0.0000) 28 O 1.904280 4.750312 24.840160 ( 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 3.195317 6.207615 20.171367 ( 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 0.000825 6.219110 23.465427 ( 0.0000, 0.0000, 0.0000) 38 O 3.220092 6.218812 22.559241 ( 0.0000, 0.0000, 0.0000) 39 O 1.250336 7.773397 21.406616 ( 0.0000, 0.0000, 0.0000) 40 O 5.154751 7.771869 21.385199 ( 0.0000, 0.0000, 0.0000) 41 O 4.489168 7.806346 24.751488 ( 0.0000, 0.0000, 0.0000) 42 O 1.950543 7.788913 24.693095 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004143 0.006817 21.352007 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202712 1.515075 21.468659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207857 -0.006146 24.954787 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.010424 1.383909 24.778657 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005883 3.125562 21.389918 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206054 4.658406 21.449986 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.014147 4.527939 24.602225 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005782 6.242163 21.438945 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203573 7.804030 21.465026 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.020881 7.964477 24.594435 ( 0.0000, 0.0000, 0.0000) 68 O 3.200622 6.373684 26.864497 ( 0.0000, 0.0000, 0.0000) 69 O 3.153368 3.015857 26.771399 ( 0.0000, 0.0000, 0.0000) 70 O 3.132866 0.031068 26.627527 ( 0.0000, 0.0000, 0.0000) 71 O 1.971843 1.499732 24.675272 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.212172 6.246646 25.226250 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197840 3.108082 25.138627 ( 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 13:39:12 -1.61 +inf -533.366074 3 1 iter: 2 13:40:14 -1.20 -1.99 -660.886061 35 1 iter: 3 13:41:16 -1.71 -1.10 -550.719757 36 1 iter: 4 13:42:18 -1.65 -1.51 -532.268085 3 1 iter: 5 13:43:19 -2.42 -2.56 -532.171946 3 1 iter: 6 13:44:21 -2.97 -2.70 -532.119242 3 1 iter: 7 13:45:23 -3.16 -2.92 -532.115911 3 1 iter: 8 13:46:25 -3.87 -2.71 -532.103428 3 1 iter: 9 13:47:26 -3.64 -3.09 -532.125185 3 1 iter: 10 13:48:28 -3.82 -2.92 -532.097026 2 1 iter: 11 13:49:29 -4.05 -3.27 -532.107239 2 1 iter: 12 13:50:30 -4.45 -3.08 -532.095600 3 1 iter: 13 13:51:32 -4.56 -3.32 -532.085037 3 1 iter: 14 13:52:34 -4.90 -3.46 -532.092294 3 1 iter: 15 13:53:36 -4.59 -3.51 -532.084303 3 1 iter: 16 13:54:37 -5.02 -3.53 -532.085640 3 1 iter: 17 13:55:39 -5.25 -3.64 -532.092851 2 1 iter: 18 13:56:40 -5.37 -3.46 -532.086734 2 1 iter: 19 13:57:42 -5.73 -3.86 -532.085739 2 1 iter: 20 13:58:44 -5.81 -3.80 -532.087730 2 1 iter: 21 13:59:45 -5.94 -4.12 -532.086913 2 1 iter: 22 14:00:47 -6.10 -4.17 -532.087127 2 1 iter: 23 14:01:49 -6.08 -4.21 -532.088037 2 1 iter: 24 14:02:50 -6.64 -4.34 -532.088016 2 1 iter: 25 14:03:52 -6.76 -4.52 -532.087882 2 1 iter: 26 14:04:53 -7.17 -4.62 -532.088604 2 1 iter: 27 14:05:55 -7.65 -4.34 -532.088187 2 1 Converged after 27 iterations. Dipole moment: (-62.596567, -50.557957, -0.600749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.434428 Potential: -587.494266 External: +0.000000 XC: -393.393063 Entropy (-ST): -1.642394 Local: +24.185912 -------------------------- Free energy: -532.909384 Extrapolated: -532.088187 Dipole-layer corrected work functions: 5.683671, 7.506293 eV Fermi level: -6.59498 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.69429 0.48646 0 337 -6.58882 0.32306 0 338 -6.57884 0.30649 0 339 -6.52308 0.21841 1 336 -6.67070 0.45382 1 337 -6.61097 0.35993 1 338 -6.59530 0.33386 1 339 -6.56803 0.28869 No gap Forces in eV/Ang: 0 O 0.00012 -0.02432 -0.32669 1 O 0.00146 0.00292 0.49537 2 O -0.44480 -0.00491 -0.66305 3 O 0.44494 -0.00487 -0.66249 4 O 0.00522 0.05261 0.10331 5 O 0.03687 0.04259 -0.09156 6 O 0.00850 0.03040 -0.05901 7 O -0.01224 0.03026 -0.06163 8 O 0.09272 0.14800 0.41005 9 O -0.01099 -0.06195 0.00083 10 O 0.09182 -0.03670 -0.14500 11 O -0.10365 -0.02749 -0.07545 12 O -0.05272 -0.18481 0.01011 13 O 0.12808 -0.00713 0.12746 14 O 0.00034 0.04116 -0.32363 15 O 0.00238 -0.00152 0.52670 16 O -0.45289 -0.00343 -0.64752 17 O 0.45436 -0.00290 -0.64669 18 O 0.02686 -0.03032 0.05902 19 O 0.03437 -0.06354 0.00608 20 O -0.05748 -0.00302 -0.03153 21 O 0.05187 -0.00107 -0.03820 22 O 0.01223 0.01890 0.33791 23 O -0.04570 0.06718 -0.07033 24 O -0.00967 0.04341 -0.00228 25 O -0.01055 -0.01199 0.07221 26 O -0.09383 0.07480 0.01425 27 O 0.19860 0.02350 0.00668 28 O -0.15761 -0.10986 0.02226 29 O -0.00044 -0.03423 -0.32679 30 O 0.00265 0.00449 0.52296 31 O -0.45051 0.00955 -0.66139 32 O 0.45132 0.00970 -0.66089 33 O 0.01535 0.04219 -0.05365 34 O 0.03738 -0.06341 0.35300 35 O -0.01047 -0.03363 -0.06971 36 O 0.00627 -0.03458 -0.07173 37 O -0.00777 0.08103 0.00840 38 O -0.06024 0.06369 0.05422 39 O 0.01131 0.05432 0.02218 40 O -0.00980 0.04127 0.06788 41 O 0.03999 0.06155 -0.04564 42 O -0.12359 0.11597 0.01812 43 O 0.00095 0.00011 1.47819 44 O 0.00019 -0.00516 1.41175 45 O 0.00110 0.00825 1.41183 46 Ru 0.00030 -0.00128 1.62899 47 Ru -0.00120 0.06999 -2.42166 48 Ru -0.00212 -0.01223 0.05970 49 Ru -0.00415 0.10754 -0.57544 50 Ru -0.03448 0.00693 0.08853 51 Ru 0.00343 -0.05212 0.07737 52 Ru -0.03945 0.02811 0.13115 53 Ru 0.04316 0.02909 -0.20426 54 Ru 0.00047 -0.00414 1.63475 55 Ru -0.00320 0.00517 -2.38050 56 Ru -0.00843 -0.11003 0.29748 57 Ru -0.00084 0.07845 -0.29121 58 Ru -0.03543 -0.00555 0.16383 59 Ru -0.01512 0.03682 0.01066 60 Ru -0.05048 -0.27355 0.15382 61 Ru 0.00033 0.00798 1.63871 62 Ru -0.00301 -0.07767 -2.41909 63 Ru -0.00801 0.09058 0.32492 64 Ru -0.00074 -0.12961 -0.39934 65 Ru -0.00753 -0.02403 0.02209 66 Ru -0.00320 0.06559 -0.06546 67 Ru -0.02087 -0.10034 0.12848 68 O -0.02676 -0.00336 -0.03816 69 O 0.04596 -0.06321 0.02260 70 O 0.09853 -0.05923 0.19208 71 O -0.10090 0.05013 -0.09818 72 Ti 0.02241 -0.03038 -0.02455 73 Ti -0.02651 0.04251 0.03041 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195963 -0.006340 20.132783 ( 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 -0.012384 0.006647 23.265513 ( 0.0000, 0.0000, 0.0000) 9 O 3.210299 -0.005882 22.773528 ( 0.0000, 0.0000, 0.0000) 10 O 1.254440 1.567907 21.411528 ( 0.0000, 0.0000, 0.0000) 11 O 5.152326 1.568084 21.391503 ( 0.0000, 0.0000, 0.0000) 12 O 0.036366 0.009884 26.022598 ( 0.0000, 0.0000, 0.0000) 13 O 4.440793 1.504564 24.703798 ( 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 3.194332 3.115975 20.171010 ( 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 0.002041 3.074700 23.353431 ( 0.0000, 0.0000, 0.0000) 23 O 3.212352 3.102476 22.600864 ( 0.0000, 0.0000, 0.0000) 24 O 1.234815 4.679572 21.432996 ( 0.0000, 0.0000, 0.0000) 25 O 5.176079 4.680005 21.416623 ( 0.0000, 0.0000, 0.0000) 26 O 0.033223 2.983761 25.729823 ( 0.0000, 0.0000, 0.0000) 27 O 4.519707 4.728505 24.876429 ( 0.0000, 0.0000, 0.0000) 28 O 1.898594 4.748008 24.850609 ( 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 3.196840 6.207874 20.171592 ( 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 0.001804 6.221730 23.468609 ( 0.0000, 0.0000, 0.0000) 38 O 3.219314 6.220275 22.567735 ( 0.0000, 0.0000, 0.0000) 39 O 1.251260 7.774250 21.412124 ( 0.0000, 0.0000, 0.0000) 40 O 5.154442 7.772807 21.391816 ( 0.0000, 0.0000, 0.0000) 41 O 4.484525 7.808356 24.749156 ( 0.0000, 0.0000, 0.0000) 42 O 1.947523 7.795747 24.696318 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004504 0.008635 21.355439 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202628 1.516024 21.475868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207220 -0.007388 24.968088 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016145 1.377344 24.789850 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.006410 3.126205 21.395845 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206507 4.658206 21.458960 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.012669 4.520317 24.613384 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005868 6.241936 21.443649 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203654 7.804716 21.470115 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.017748 7.962556 24.596521 ( 0.0000, 0.0000, 0.0000) 68 O 3.195390 6.381689 26.869153 ( 0.0000, 0.0000, 0.0000) 69 O 3.160851 3.013777 26.780155 ( 0.0000, 0.0000, 0.0000) 70 O 3.139334 0.031391 26.641415 ( 0.0000, 0.0000, 0.0000) 71 O 1.972696 1.501691 24.692841 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204751 6.250690 25.232443 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199823 3.105203 25.148256 ( 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 14:08:07 -1.97 +inf -533.777694 3 1 iter: 2 14:09:09 -1.06 -1.93 -699.766528 35 1 iter: 3 14:10:11 -1.60 -1.04 -553.709995 36 1 iter: 4 14:11:13 -1.59 -1.48 -532.447354 35 1 iter: 5 14:12:14 -2.37 -2.40 -532.222743 3 1 iter: 6 14:13:16 -2.77 -2.69 -532.132737 3 1 iter: 7 14:14:17 -3.12 -2.98 -532.132746 3 1 iter: 8 14:15:19 -3.74 -2.76 -532.114590 3 1 iter: 9 14:16:20 -3.96 -3.19 -532.152700 3 1 iter: 10 14:17:22 -4.02 -2.90 -532.114963 2 1 iter: 11 14:18:25 -4.33 -3.32 -532.117919 2 1 iter: 12 14:19:29 -4.63 -3.24 -532.109484 3 1 iter: 13 14:20:31 -4.81 -3.49 -532.110001 3 1 iter: 14 14:21:32 -4.91 -3.57 -532.103813 3 1 iter: 15 14:22:34 -5.20 -3.64 -532.110300 3 1 iter: 16 14:23:36 -5.13 -3.59 -532.103251 2 1 iter: 17 14:24:37 -5.57 -3.61 -532.104638 2 1 iter: 18 14:25:39 -5.80 -3.87 -532.104295 2 1 iter: 19 14:26:40 -5.83 -3.80 -532.106844 2 1 iter: 20 14:27:42 -6.17 -4.23 -532.106131 2 1 iter: 21 14:28:44 -6.28 -4.31 -532.107097 2 1 iter: 22 14:29:45 -6.48 -4.31 -532.107339 2 1 iter: 23 14:30:47 -6.85 -4.22 -532.106325 2 1 iter: 24 14:31:48 -7.34 -4.56 -532.106578 2 1 iter: 25 14:32:50 -7.39 -4.73 -532.106658 2 1 iter: 26 14:33:51 -7.34 -4.84 -532.106510 2 1 iter: 27 14:34:53 -7.48 -4.90 -532.106716 2 1 Converged after 27 iterations. Dipole moment: (-62.982161, -51.139084, -0.595390) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.225473 Potential: -585.709258 External: +0.000000 XC: -393.000631 Entropy (-ST): -1.642026 Local: +24.198712 -------------------------- Free energy: -532.927729 Extrapolated: -532.106716 Dipole-layer corrected work functions: 5.684144, 7.490506 eV Fermi level: -6.58732 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.68578 0.48534 0 337 -6.58438 0.32843 0 338 -6.57196 0.30777 0 339 -6.51540 0.21838 1 336 -6.66258 0.45316 1 337 -6.60308 0.35954 1 338 -6.59007 0.33791 1 339 -6.55984 0.28781 No gap Forces in eV/Ang: 0 O -0.00002 -0.02167 -0.32939 1 O 0.00161 0.00203 0.50005 2 O -0.44608 -0.00461 -0.66213 3 O 0.44632 -0.00460 -0.66162 4 O 0.00877 0.04376 0.13721 5 O 0.03609 0.03168 -0.03133 6 O 0.00664 0.03127 -0.06207 7 O -0.01005 0.03171 -0.06453 8 O 0.04989 0.04832 0.28778 9 O 0.02298 -0.06873 0.02707 10 O 0.01369 -0.04038 -0.13654 11 O -0.04610 -0.02385 -0.05156 12 O -0.05893 -0.13498 0.01151 13 O 0.13842 -0.05192 0.11512 14 O 0.00028 0.03842 -0.32478 15 O 0.00200 -0.00293 0.53107 16 O -0.45377 -0.00329 -0.64656 17 O 0.45476 -0.00282 -0.64578 18 O 0.02856 -0.01424 0.10606 19 O 0.03391 -0.04949 0.06738 20 O -0.05528 -0.00260 -0.03851 21 O 0.05077 -0.00001 -0.04305 22 O 0.00217 0.09893 0.33476 23 O -0.01735 0.08811 -0.03731 24 O -0.03324 0.02062 0.00409 25 O -0.00667 0.00322 0.04495 26 O -0.10093 0.05969 0.06173 27 O 0.10917 0.01212 0.04969 28 O -0.08763 -0.09617 0.01081 29 O -0.00011 -0.03366 -0.33077 30 O 0.00190 0.00505 0.52752 31 O -0.45160 0.00914 -0.66042 32 O 0.45228 0.00935 -0.66011 33 O 0.01433 0.02203 0.02020 34 O 0.03470 -0.06181 0.39586 35 O -0.01061 -0.03297 -0.07419 36 O 0.00728 -0.03525 -0.07497 37 O -0.00459 0.04891 0.05964 38 O -0.08079 0.05157 0.00314 39 O -0.03367 0.05344 0.00887 40 O 0.03733 0.05170 0.07157 41 O 0.02798 0.04233 -0.01470 42 O -0.07788 0.05652 0.04437 43 O 0.00096 0.00049 1.47728 44 O -0.00007 -0.00568 1.41125 45 O 0.00110 0.00776 1.41112 46 Ru 0.00036 -0.00066 1.63067 47 Ru -0.00109 0.06992 -2.42607 48 Ru -0.00326 -0.00995 0.09352 49 Ru -0.00339 0.11203 -0.55422 50 Ru -0.02778 0.01968 0.06908 51 Ru 0.01085 -0.07336 -0.03809 52 Ru -0.01161 0.10584 0.10137 53 Ru -0.09665 0.06482 -0.22240 54 Ru 0.00041 -0.00436 1.63533 55 Ru -0.00229 0.00474 -2.38513 56 Ru -0.00713 -0.10129 0.33264 57 Ru -0.00110 0.07315 -0.27461 58 Ru -0.02419 -0.03902 0.09117 59 Ru -0.02303 0.06325 -0.09920 60 Ru -0.06852 -0.21415 0.02169 61 Ru 0.00025 0.00743 1.63909 62 Ru -0.00276 -0.07673 -2.42169 63 Ru -0.00549 0.08686 0.35290 64 Ru -0.00183 -0.13050 -0.38012 65 Ru 0.00011 0.00015 0.00781 66 Ru -0.00480 0.07841 -0.10889 67 Ru -0.03219 -0.06078 0.10500 68 O -0.03192 -0.02357 -0.01262 69 O 0.05980 -0.02394 0.06708 70 O 0.10736 -0.07258 0.19052 71 O -0.08363 0.04791 -0.12025 72 Ti 0.08342 -0.06933 -0.09075 73 Ti 0.00157 0.05556 0.01518 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196209 -0.004919 20.134421 ( 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 -0.009026 0.016494 23.278176 ( 0.0000, 0.0000, 0.0000) 9 O 3.208990 -0.006223 22.776907 ( 0.0000, 0.0000, 0.0000) 10 O 1.259398 1.567665 21.406986 ( 0.0000, 0.0000, 0.0000) 11 O 5.148198 1.567890 21.389342 ( 0.0000, 0.0000, 0.0000) 12 O 0.031377 0.001465 26.033016 ( 0.0000, 0.0000, 0.0000) 13 O 4.443248 1.503676 24.717137 ( 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 3.195773 3.116484 20.172769 ( 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 0.003502 3.068784 23.366808 ( 0.0000, 0.0000, 0.0000) 23 O 3.209517 3.103648 22.602747 ( 0.0000, 0.0000, 0.0000) 24 O 1.234232 4.681358 21.437764 ( 0.0000, 0.0000, 0.0000) 25 O 5.176292 4.679779 21.423363 ( 0.0000, 0.0000, 0.0000) 26 O 0.025817 2.979904 25.735286 ( 0.0000, 0.0000, 0.0000) 27 O 4.525386 4.733241 24.883619 ( 0.0000, 0.0000, 0.0000) 28 O 1.890869 4.744537 24.861989 ( 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 3.198464 6.209480 20.169737 ( 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 0.002189 6.225767 23.472979 ( 0.0000, 0.0000, 0.0000) 38 O 3.217039 6.223516 22.572325 ( 0.0000, 0.0000, 0.0000) 39 O 1.251825 7.776702 21.416103 ( 0.0000, 0.0000, 0.0000) 40 O 5.154772 7.774594 21.398049 ( 0.0000, 0.0000, 0.0000) 41 O 4.481144 7.811174 24.749404 ( 0.0000, 0.0000, 0.0000) 42 O 1.942456 7.802996 24.700639 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004079 0.010430 21.359348 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202638 1.514631 21.482766 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205847 -0.006369 24.984655 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019318 1.371010 24.793442 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.006131 3.126115 21.402669 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206485 4.659813 21.463172 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.010378 4.508437 24.625185 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006059 6.242363 21.448202 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203809 7.807520 21.471648 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014682 7.960929 24.601211 ( 0.0000, 0.0000, 0.0000) 68 O 3.190150 6.389174 26.876535 ( 0.0000, 0.0000, 0.0000) 69 O 3.172079 3.014725 26.793657 ( 0.0000, 0.0000, 0.0000) 70 O 3.151045 0.025360 26.660617 ( 0.0000, 0.0000, 0.0000) 71 O 1.971876 1.505030 24.701824 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201513 6.254017 25.240389 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199775 3.102384 25.161809 ( 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 14:37:07 -1.92 +inf -532.934514 3 1 iter: 2 14:38:08 -1.42 -2.08 -617.114034 33 1 iter: 3 14:39:10 -1.96 -1.18 -546.966394 37 1 iter: 4 14:40:12 -1.85 -1.55 -532.240092 3 1 iter: 5 14:41:14 -2.66 -2.64 -532.179450 3 1 iter: 6 14:42:15 -3.22 -2.78 -532.147112 3 1 iter: 7 14:43:17 -3.49 -3.03 -532.135791 3 1 iter: 8 14:44:19 -4.23 -2.87 -532.144778 3 1 iter: 9 14:45:20 -4.06 -3.12 -532.153197 3 1 iter: 10 14:46:21 -4.17 -3.02 -532.136216 2 1 iter: 11 14:47:23 -4.44 -3.28 -532.140136 2 1 iter: 12 14:48:25 -4.68 -3.18 -532.131434 2 1 iter: 13 14:49:26 -4.72 -3.43 -532.124417 3 1 iter: 14 14:50:28 -5.07 -3.72 -532.127460 3 1 iter: 15 14:51:29 -5.00 -3.70 -532.122670 2 1 iter: 16 14:52:31 -5.30 -3.66 -532.124549 3 1 iter: 17 14:53:32 -5.63 -3.89 -532.127284 2 1 iter: 18 14:54:34 -5.77 -3.79 -532.125195 2 1 iter: 19 14:55:35 -6.16 -4.03 -532.124177 2 1 iter: 20 14:56:37 -6.26 -3.99 -532.125853 2 1 iter: 21 14:57:38 -6.42 -4.30 -532.124879 2 1 iter: 22 14:58:40 -6.58 -4.31 -532.125477 2 1 iter: 23 14:59:42 -6.74 -4.54 -532.126220 2 1 iter: 24 15:00:43 -7.16 -4.25 -532.125575 2 1 iter: 25 15:01:45 -7.47 -4.65 -532.125395 2 1 Converged after 25 iterations. Dipole moment: (-62.592931, -51.081383, -0.590323) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.919360 Potential: -583.825744 External: +0.000000 XC: -392.601416 Entropy (-ST): -1.642095 Local: +24.203452 -------------------------- Free energy: -532.946442 Extrapolated: -532.125395 Dipole-layer corrected work functions: 5.684438, 7.475425 eV Fermi level: -6.57993 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67783 0.48461 0 337 -6.58054 0.33435 0 338 -6.56352 0.30605 0 339 -6.50781 0.21808 1 336 -6.65468 0.45242 1 337 -6.59513 0.35862 1 338 -6.58625 0.34386 1 339 -6.55176 0.28668 No gap Forces in eV/Ang: 0 O -0.00003 -0.01676 -0.32886 1 O 0.00148 -0.00144 0.50590 2 O -0.44578 -0.00431 -0.66280 3 O 0.44594 -0.00433 -0.66241 4 O 0.01299 0.02133 0.11451 5 O 0.03198 0.02208 0.02828 6 O 0.00511 0.03296 -0.06505 7 O -0.00774 0.03403 -0.06620 8 O 0.03704 -0.06550 0.05233 9 O 0.02105 -0.03690 0.05966 10 O -0.07333 -0.02379 -0.07414 11 O 0.03258 -0.01473 0.01685 12 O -0.04792 -0.10377 -0.03722 13 O 0.08000 -0.09804 0.08297 14 O 0.00032 0.03576 -0.32177 15 O 0.00119 -0.00294 0.53604 16 O -0.45274 -0.00284 -0.64708 17 O 0.45338 -0.00245 -0.64653 18 O 0.02039 0.00584 0.11805 19 O 0.03153 -0.03216 0.13751 20 O -0.05410 -0.00315 -0.04192 21 O 0.05104 -0.00049 -0.04334 22 O 0.01237 0.10988 0.16795 23 O -0.00666 0.07674 -0.00910 24 O -0.04410 -0.02024 -0.00024 25 O -0.00389 0.01468 0.05956 26 O -0.06461 -0.02737 0.14167 27 O -0.04390 0.00074 0.07780 28 O -0.00059 -0.08672 0.02659 29 O -0.00005 -0.03380 -0.33084 30 O 0.00087 0.00498 0.52856 31 O -0.45087 0.00842 -0.66108 32 O 0.45138 0.00866 -0.66096 33 O 0.00847 0.00638 0.08982 34 O 0.03236 -0.05606 0.43944 35 O -0.00960 -0.03014 -0.07656 36 O 0.00740 -0.03349 -0.07559 37 O -0.00584 -0.00802 0.10861 38 O -0.06951 0.02620 -0.06114 39 O -0.07933 0.04964 -0.01401 40 O 0.07777 0.05506 0.06816 41 O -0.01879 0.00954 0.01478 42 O 0.04068 0.00076 0.09172 43 O 0.00076 0.00058 1.47476 44 O -0.00021 -0.00690 1.40821 45 O 0.00089 0.00761 1.40764 46 Ru 0.00040 -0.00045 1.63189 47 Ru -0.00065 0.07124 -2.42878 48 Ru -0.00397 0.00115 0.11435 49 Ru -0.00234 0.11326 -0.52606 50 Ru -0.00565 0.02841 0.03271 51 Ru 0.01318 -0.04696 -0.14084 52 Ru 0.02253 0.13157 0.11351 53 Ru -0.20532 0.05890 -0.10172 54 Ru 0.00029 -0.00447 1.63489 55 Ru -0.00133 0.00543 -2.38783 56 Ru -0.00438 -0.10040 0.36756 57 Ru -0.00180 0.06622 -0.25108 58 Ru -0.00415 -0.06380 -0.01383 59 Ru -0.02889 0.07115 -0.15753 60 Ru -0.05948 -0.04236 -0.06558 61 Ru 0.00019 0.00700 1.63835 62 Ru -0.00201 -0.07742 -2.42314 63 Ru -0.00242 0.08821 0.35179 64 Ru -0.00253 -0.13119 -0.35651 65 Ru 0.00325 0.02323 0.00062 66 Ru -0.00428 0.06293 -0.08638 67 Ru -0.04427 -0.00240 0.07336 68 O -0.01357 -0.02691 -0.05344 69 O -0.00172 -0.00867 0.05684 70 O 0.08011 -0.02933 -0.00040 71 O 0.01218 -0.03891 -0.08873 72 Ti 0.07646 -0.06797 -0.12177 73 Ti 0.04344 0.05314 0.02013 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196631 -0.003951 20.135948 ( 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 -0.006644 0.018270 23.284766 ( 0.0000, 0.0000, 0.0000) 9 O 3.208933 -0.008009 22.777480 ( 0.0000, 0.0000, 0.0000) 10 O 1.259543 1.566555 21.403557 ( 0.0000, 0.0000, 0.0000) 11 O 5.147023 1.566841 21.389390 ( 0.0000, 0.0000, 0.0000) 12 O 0.028341 -0.002314 26.030644 ( 0.0000, 0.0000, 0.0000) 13 O 4.446745 1.501889 24.720831 ( 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 3.196836 3.116488 20.174526 ( 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 0.004121 3.069710 23.373630 ( 0.0000, 0.0000, 0.0000) 23 O 3.207491 3.106466 22.599550 ( 0.0000, 0.0000, 0.0000) 24 O 1.232917 4.681781 21.438348 ( 0.0000, 0.0000, 0.0000) 25 O 5.175915 4.679944 21.426497 ( 0.0000, 0.0000, 0.0000) 26 O 0.021043 2.979291 25.740920 ( 0.0000, 0.0000, 0.0000) 27 O 4.528663 4.734999 24.883974 ( 0.0000, 0.0000, 0.0000) 28 O 1.887889 4.741630 24.861670 ( 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 3.199262 6.210630 20.169285 ( 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 0.001928 6.228023 23.474061 ( 0.0000, 0.0000, 0.0000) 38 O 3.214627 6.225282 22.570538 ( 0.0000, 0.0000, 0.0000) 39 O 1.250460 7.778166 21.416657 ( 0.0000, 0.0000, 0.0000) 40 O 5.155879 7.775966 21.401802 ( 0.0000, 0.0000, 0.0000) 41 O 4.480448 7.813526 24.749124 ( 0.0000, 0.0000, 0.0000) 42 O 1.940747 7.804746 24.702212 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003523 0.010743 21.362108 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202486 1.513229 21.481790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205451 -0.003570 24.989587 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018371 1.373393 24.790393 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005571 3.124966 21.404724 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205597 4.661894 21.460030 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.009799 4.503435 24.627222 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005764 6.242561 21.449833 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203488 7.809703 21.469254 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.013541 7.958996 24.603838 ( 0.0000, 0.0000, 0.0000) 68 O 3.189851 6.387084 26.872378 ( 0.0000, 0.0000, 0.0000) 69 O 3.171577 3.012665 26.793478 ( 0.0000, 0.0000, 0.0000) 70 O 3.154259 0.023818 26.664017 ( 0.0000, 0.0000, 0.0000) 71 O 1.971340 1.506567 24.693249 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203631 6.253560 25.235864 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200586 3.101693 25.162199 ( 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 15:03:58 -2.70 +inf -532.310260 3 1 iter: 2 15:04:59 -2.38 -2.55 -544.738808 3 1 iter: 3 15:06:01 -2.59 -1.54 -532.138895 3 1 iter: 4 15:07:03 -3.30 -2.95 -532.134733 3 1 iter: 5 15:08:04 -3.87 -3.47 -532.135446 2 1 iter: 6 15:09:06 -4.31 -3.53 -532.133299 2 1 iter: 7 15:10:08 -4.73 -3.64 -532.133465 3 1 iter: 8 15:11:09 -5.01 -3.60 -532.139458 3 1 iter: 9 15:12:11 -5.71 -3.47 -532.133418 2 1 iter: 10 15:13:13 -5.72 -3.81 -532.133714 1 1 iter: 11 15:14:15 -5.50 -3.89 -532.135786 2 1 iter: 12 15:15:16 -5.61 -3.76 -532.133458 2 1 iter: 13 15:16:17 -6.09 -4.22 -532.132528 2 1 iter: 14 15:17:19 -6.64 -4.26 -532.134013 2 1 iter: 15 15:18:20 -6.62 -4.17 -532.132781 2 1 iter: 16 15:19:22 -6.96 -4.36 -532.132873 2 1 iter: 17 15:20:23 -7.06 -4.44 -532.133279 2 1 iter: 18 15:21:25 -7.12 -4.47 -532.132685 2 1 iter: 19 15:22:26 -7.17 -4.36 -532.132788 2 1 iter: 20 15:23:28 -7.14 -4.58 -532.133449 2 1 iter: 21 15:24:29 -7.56 -4.59 -532.133047 2 1 Converged after 21 iterations. Dipole moment: (-62.194243, -50.903100, -0.587837) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.314794 Potential: -584.150138 External: +0.000000 XC: -392.670116 Entropy (-ST): -1.644409 Local: +24.194618 -------------------------- Free energy: -532.955251 Extrapolated: -532.133047 Dipole-layer corrected work functions: 5.684222, 7.467669 eV Fermi level: -6.57595 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67424 0.48513 0 337 -6.57591 0.33328 0 338 -6.55854 0.30439 0 339 -6.50314 0.21707 1 336 -6.65030 0.45185 1 337 -6.59069 0.35787 1 338 -6.58225 0.34384 1 339 -6.54740 0.28608 No gap Forces in eV/Ang: 0 O 0.00006 -0.01474 -0.33303 1 O 0.00134 -0.00304 0.50748 2 O -0.44701 -0.00460 -0.66167 3 O 0.44702 -0.00466 -0.66138 4 O 0.01453 0.01174 0.06279 5 O 0.02632 0.02091 0.05236 6 O 0.00360 0.03357 -0.06496 7 O -0.00571 0.03491 -0.06483 8 O 0.03457 -0.05166 -0.04274 9 O 0.01558 -0.01258 0.02822 10 O -0.07449 -0.00941 -0.03802 11 O 0.04163 -0.00899 0.03784 12 O -0.03019 -0.08753 -0.00626 13 O -0.02181 -0.06836 0.07231 14 O 0.00038 0.03444 -0.32440 15 O 0.00058 -0.00277 0.53613 16 O -0.45398 -0.00281 -0.64578 17 O 0.45448 -0.00247 -0.64543 18 O 0.01783 0.00778 0.08158 19 O 0.02706 -0.02772 0.15240 20 O -0.05495 -0.00338 -0.04172 21 O 0.05273 -0.00113 -0.04077 22 O 0.00711 0.03691 0.12703 23 O -0.01279 0.05388 -0.02057 24 O -0.03700 -0.02624 0.00075 25 O 0.00186 0.01381 0.06971 26 O -0.03410 -0.03832 0.11062 27 O -0.10986 -0.00551 0.09871 28 O 0.05180 -0.07268 0.06299 29 O -0.00006 -0.03424 -0.33322 30 O 0.00025 0.00471 0.52589 31 O -0.45195 0.00872 -0.65974 32 O 0.45238 0.00893 -0.65975 33 O 0.00664 0.01597 0.06890 34 O 0.02845 -0.05478 0.44258 35 O -0.00958 -0.02831 -0.07686 36 O 0.00803 -0.03172 -0.07447 37 O -0.00647 -0.01307 0.10066 38 O -0.05845 0.02036 -0.04625 39 O -0.06676 0.04685 -0.01359 40 O 0.06309 0.05357 0.06787 41 O -0.05175 -0.00538 0.02251 42 O 0.06964 0.00064 0.11598 43 O 0.00062 0.00074 1.47764 44 O -0.00029 -0.00849 1.41090 45 O 0.00073 0.00831 1.41043 46 Ru 0.00033 -0.00018 1.63185 47 Ru -0.00022 0.07124 -2.42690 48 Ru -0.00395 0.00688 0.10571 49 Ru -0.00171 0.10806 -0.51383 50 Ru 0.00792 0.02157 -0.00192 51 Ru 0.00228 -0.00757 -0.11248 52 Ru 0.02591 0.06083 -0.00883 53 Ru -0.16451 -0.01958 -0.01613 54 Ru 0.00019 -0.00553 1.63451 55 Ru -0.00071 0.00573 -2.38424 56 Ru -0.00202 -0.10355 0.36968 57 Ru -0.00217 0.06572 -0.24143 58 Ru 0.00029 -0.03881 -0.05339 59 Ru -0.02602 0.03804 -0.10224 60 Ru -0.03470 0.07788 -0.00774 61 Ru 0.00014 0.00764 1.63763 62 Ru -0.00151 -0.07701 -2.42103 63 Ru -0.00011 0.09238 0.33466 64 Ru -0.00243 -0.12721 -0.34635 65 Ru 0.00150 0.02993 0.01254 66 Ru -0.00281 0.04839 -0.01376 67 Ru -0.02071 0.03174 0.04449 68 O -0.01900 -0.03196 -0.07045 69 O 0.00773 -0.01059 0.06556 70 O 0.08438 -0.01994 0.08557 71 O 0.04935 -0.03389 -0.00206 72 Ti 0.02508 -0.05939 -0.10108 73 Ti 0.03952 0.03948 -0.00106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197722 -0.002296 20.141742 ( 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 -0.000916 0.026757 23.297314 ( 0.0000, 0.0000, 0.0000) 9 O 3.207016 -0.008252 22.785235 ( 0.0000, 0.0000, 0.0000) 10 O 1.261619 1.566476 21.397019 ( 0.0000, 0.0000, 0.0000) 11 O 5.144725 1.566770 21.389559 ( 0.0000, 0.0000, 0.0000) 12 O 0.017852 -0.019303 26.048061 ( 0.0000, 0.0000, 0.0000) 13 O 4.452292 1.494088 24.744928 ( 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 3.199685 3.119038 20.182156 ( 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 0.006382 3.065369 23.395508 ( 0.0000, 0.0000, 0.0000) 23 O 3.202827 3.111149 22.599913 ( 0.0000, 0.0000, 0.0000) 24 O 1.230076 4.683102 21.446491 ( 0.0000, 0.0000, 0.0000) 25 O 5.176915 4.680830 21.440632 ( 0.0000, 0.0000, 0.0000) 26 O 0.007512 2.969418 25.758548 ( 0.0000, 0.0000, 0.0000) 27 O 4.532318 4.743493 24.902466 ( 0.0000, 0.0000, 0.0000) 28 O 1.877506 4.734755 24.884195 ( 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 3.201849 6.212241 20.172799 ( 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 0.002060 6.232636 23.487641 ( 0.0000, 0.0000, 0.0000) 38 O 3.209000 6.230059 22.571202 ( 0.0000, 0.0000, 0.0000) 39 O 1.247052 7.783212 21.422572 ( 0.0000, 0.0000, 0.0000) 40 O 5.160631 7.780802 21.414361 ( 0.0000, 0.0000, 0.0000) 41 O 4.473889 7.818137 24.752994 ( 0.0000, 0.0000, 0.0000) 42 O 1.936984 7.815345 24.715499 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003568 0.014646 21.366581 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203332 1.509828 21.483793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204554 0.002145 25.019284 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.012691 1.362625 24.797698 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005714 3.122513 21.410389 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204595 4.666328 21.459777 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.004266 4.486362 24.637653 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006412 6.244889 21.457722 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203820 7.816908 21.470163 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006889 7.962476 24.609449 ( 0.0000, 0.0000, 0.0000) 68 O 3.180902 6.398909 26.883638 ( 0.0000, 0.0000, 0.0000) 69 O 3.190020 3.015414 26.820576 ( 0.0000, 0.0000, 0.0000) 70 O 3.177752 0.011911 26.694122 ( 0.0000, 0.0000, 0.0000) 71 O 1.972682 1.506126 24.705786 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.200369 6.255524 25.247292 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203721 3.100489 25.188075 ( 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 15:26:41 -1.51 +inf -532.933279 3 1 iter: 2 15:27:43 -1.39 -2.10 -611.158544 35 1 iter: 3 15:28:45 -1.90 -1.19 -543.386954 36 1 iter: 4 15:29:47 -1.83 -1.61 -532.398568 3 1 iter: 5 15:30:48 -2.63 -2.34 -532.251743 4 1 iter: 6 15:31:50 -3.29 -2.55 -532.168366 3 1 iter: 7 15:32:51 -3.61 -2.95 -532.164985 3 1 iter: 8 15:33:53 -4.05 -2.80 -532.173409 3 1 iter: 9 15:34:54 -3.82 -2.94 -532.189534 3 1 iter: 10 15:35:56 -3.91 -2.85 -532.162773 2 1 iter: 11 15:36:58 -4.20 -3.08 -532.191525 3 1 iter: 12 15:37:59 -4.34 -2.83 -532.160106 3 1 iter: 13 15:39:01 -4.28 -3.09 -532.138406 3 1 iter: 14 15:40:03 -4.65 -3.53 -532.145645 3 1 iter: 15 15:41:05 -4.64 -3.41 -532.140139 2 1 iter: 16 15:42:06 -4.78 -3.67 -532.138003 2 1 iter: 17 15:43:08 -5.18 -3.60 -532.142251 2 1 iter: 18 15:44:09 -5.29 -3.60 -532.141464 3 1 iter: 19 15:45:11 -5.54 -3.78 -532.138427 2 1 iter: 20 15:46:13 -5.78 -3.77 -532.139795 2 1 iter: 21 15:47:14 -5.91 -3.91 -532.140271 2 1 iter: 22 15:48:16 -6.00 -4.10 -532.139066 2 1 iter: 23 15:49:18 -6.31 -3.98 -532.140304 2 1 iter: 24 15:50:19 -6.66 -4.20 -532.140740 2 1 iter: 25 15:51:21 -6.84 -4.29 -532.139550 2 1 iter: 26 15:52:22 -6.93 -4.25 -532.139915 2 1 iter: 27 15:53:24 -6.90 -4.32 -532.140338 2 1 iter: 28 15:54:25 -7.09 -4.48 -532.140096 2 1 iter: 29 15:55:27 -7.21 -4.48 -532.140176 2 1 iter: 30 15:56:29 -7.13 -4.58 -532.141065 2 1 iter: 31 15:57:30 -7.31 -4.36 -532.140243 2 1 iter: 32 15:58:32 -7.36 -4.72 -532.140403 2 1 iter: 33 15:59:33 -7.61 -4.77 -532.140579 2 1 Converged after 33 iterations. Dipole moment: (-60.734225, -49.877065, -0.585889) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.361686 Potential: -581.716992 External: +0.000000 XC: -392.150844 Entropy (-ST): -1.639640 Local: +24.185392 -------------------------- Free energy: -532.960399 Extrapolated: -532.140579 Dipole-layer corrected work functions: 5.683480, 7.461018 eV Fermi level: -6.57225 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67146 0.48634 0 337 -6.57537 0.33854 0 338 -6.55106 0.29815 0 339 -6.49646 0.21273 1 336 -6.64553 0.45028 1 337 -6.58809 0.35969 1 338 -6.58301 0.35125 1 339 -6.54257 0.28423 No gap Forces in eV/Ang: 0 O 0.00030 -0.00902 -0.33306 1 O 0.00101 -0.00537 0.51892 2 O -0.44656 -0.00441 -0.66190 3 O 0.44626 -0.00452 -0.66191 4 O 0.01789 -0.01032 -0.08241 5 O 0.01720 0.01691 0.10969 6 O -0.00053 0.03699 -0.05694 7 O 0.00049 0.03924 -0.05385 8 O -0.00384 -0.07751 -0.22026 9 O 0.00008 0.04464 -0.03533 10 O -0.10278 0.01133 0.04977 11 O 0.06280 0.01010 0.09149 12 O 0.01407 0.02798 -0.06625 13 O -0.23885 0.01024 0.03666 14 O 0.00058 0.03358 -0.32404 15 O -0.00077 -0.00243 0.54427 16 O -0.45319 -0.00240 -0.64576 17 O 0.45306 -0.00233 -0.64587 18 O 0.00246 -0.01357 -0.03654 19 O 0.01982 -0.00165 0.21489 20 O -0.05524 -0.00310 -0.03678 21 O 0.05618 -0.00153 -0.02977 22 O -0.01837 -0.12212 -0.16626 23 O 0.01999 -0.01445 -0.03276 24 O 0.00260 -0.03137 -0.02637 25 O -0.00012 0.00605 -0.01997 26 O 0.03711 -0.06783 0.05044 27 O -0.21955 -0.03447 0.06789 28 O 0.16513 -0.01510 0.09975 29 O 0.00020 -0.03379 -0.33313 30 O -0.00147 0.00365 0.53116 31 O -0.45100 0.00815 -0.65981 32 O 0.45108 0.00838 -0.66021 33 O 0.00449 0.04139 0.02599 34 O 0.02280 -0.04416 0.50785 35 O -0.01135 -0.02631 -0.06867 36 O 0.01235 -0.03026 -0.06301 37 O -0.01055 -0.04776 0.05091 38 O -0.02629 0.03059 -0.07118 39 O -0.00616 0.01918 -0.04580 40 O -0.04402 0.02725 -0.01782 41 O -0.06335 -0.04032 0.00899 42 O 0.09169 -0.01636 0.15086 43 O 0.00020 0.00101 1.47878 44 O -0.00051 -0.00939 1.41120 45 O 0.00024 0.00765 1.41033 46 Ru 0.00025 0.00047 1.63134 47 Ru 0.00084 0.07212 -2.42071 48 Ru -0.00416 0.01352 0.11410 49 Ru -0.00274 0.10546 -0.48934 50 Ru 0.02819 0.00079 -0.05767 51 Ru -0.01996 0.09783 -0.02684 52 Ru 0.02198 -0.08167 0.01163 53 Ru 0.00642 -0.00572 0.12642 54 Ru 0.00017 -0.00576 1.63432 55 Ru 0.00111 0.00687 -2.37738 56 Ru 0.00316 -0.09966 0.40827 57 Ru -0.00531 0.06238 -0.21096 58 Ru 0.00044 0.01306 -0.08032 59 Ru -0.01938 -0.01675 0.00484 60 Ru 0.03596 0.30009 0.16277 61 Ru 0.00022 0.00692 1.63554 62 Ru -0.00002 -0.07799 -2.41467 63 Ru 0.00592 0.09560 0.34079 64 Ru -0.00474 -0.13349 -0.31230 65 Ru -0.01124 0.00271 0.03286 66 Ru 0.00107 0.01085 0.12292 67 Ru 0.03574 0.02243 0.06413 68 O 0.01293 -0.03671 -0.13743 69 O 0.00575 -0.01456 -0.05619 70 O -0.03308 0.01385 0.06024 71 O 0.07875 -0.05053 0.10253 72 Ti -0.03455 -0.00237 -0.08619 73 Ti 0.02279 0.02343 0.07913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197690 -0.002844 20.140567 ( 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 -0.002307 0.023921 23.291652 ( 0.0000, 0.0000, 0.0000) 9 O 3.207341 -0.007313 22.784332 ( 0.0000, 0.0000, 0.0000) 10 O 1.259831 1.566882 21.399113 ( 0.0000, 0.0000, 0.0000) 11 O 5.146294 1.567217 21.390513 ( 0.0000, 0.0000, 0.0000) 12 O 0.020006 -0.016292 26.046360 ( 0.0000, 0.0000, 0.0000) 13 O 4.448691 1.495044 24.741751 ( 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 3.199104 3.118702 20.181111 ( 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 0.005793 3.065172 23.389856 ( 0.0000, 0.0000, 0.0000) 23 O 3.204325 3.109895 22.600920 ( 0.0000, 0.0000, 0.0000) 24 O 1.230651 4.682400 21.445134 ( 0.0000, 0.0000, 0.0000) 25 O 5.176931 4.680839 21.438013 ( 0.0000, 0.0000, 0.0000) 26 O 0.010804 2.969852 25.755931 ( 0.0000, 0.0000, 0.0000) 27 O 4.528230 4.741610 24.901514 ( 0.0000, 0.0000, 0.0000) 28 O 1.881469 4.736060 24.883009 ( 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 3.201339 6.211975 20.173477 ( 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 0.002012 6.230721 23.486906 ( 0.0000, 0.0000, 0.0000) 38 O 3.209878 6.229276 22.570813 ( 0.0000, 0.0000, 0.0000) 39 O 1.247401 7.782552 21.421189 ( 0.0000, 0.0000, 0.0000) 40 O 5.159746 7.780323 21.411710 ( 0.0000, 0.0000, 0.0000) 41 O 4.474187 7.816349 24.752911 ( 0.0000, 0.0000, 0.0000) 42 O 1.939226 7.813312 24.715443 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003996 0.014328 21.364619 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203229 1.511252 21.482670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205210 0.000614 25.015257 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.012183 1.363297 24.798536 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005898 3.122886 21.408123 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204692 4.665365 21.459912 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.004947 4.492541 24.636599 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006375 6.244702 21.456546 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203904 7.815863 21.471448 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008024 7.962987 24.608841 ( 0.0000, 0.0000, 0.0000) 68 O 3.181997 6.397991 26.882649 ( 0.0000, 0.0000, 0.0000) 69 O 3.188313 3.015815 26.817700 ( 0.0000, 0.0000, 0.0000) 70 O 3.174134 0.013694 26.689904 ( 0.0000, 0.0000, 0.0000) 71 O 1.973627 1.504710 24.708175 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.200141 6.255061 25.246331 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203590 3.101437 25.186087 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:01:46 -2.94 +inf -532.171251 3 1 iter: 2 16:02:47 -2.77 -2.75 -536.151367 3 1 iter: 3 16:03:49 -2.97 -1.82 -532.167631 3 1 iter: 4 16:04:51 -3.84 -3.05 -532.167258 3 1 iter: 5 16:05:52 -4.18 -3.17 -532.150616 3 1 iter: 6 16:06:54 -4.59 -3.50 -532.148156 2 1 iter: 7 16:07:55 -5.04 -3.63 -532.147647 3 1 iter: 8 16:08:57 -5.17 -3.73 -532.145904 2 1 iter: 9 16:09:58 -5.25 -3.69 -532.147114 2 1 iter: 10 16:10:59 -5.43 -3.92 -532.149578 2 1 iter: 11 16:12:01 -5.88 -3.93 -532.146661 2 1 iter: 12 16:13:02 -5.97 -3.98 -532.149673 2 1 iter: 13 16:14:04 -6.30 -3.97 -532.149054 2 1 iter: 14 16:15:05 -6.73 -4.04 -532.148512 2 1 iter: 15 16:16:07 -7.00 -4.25 -532.148005 2 1 iter: 16 16:17:08 -7.19 -4.39 -532.148286 2 1 iter: 17 16:18:10 -6.87 -4.32 -532.147358 2 1 iter: 18 16:19:11 -7.14 -4.64 -532.147508 2 1 iter: 19 16:20:13 -7.50 -4.76 -532.147717 2 1 Converged after 19 iterations. Dipole moment: (-60.985566, -49.990841, -0.587551) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.442869 Potential: -581.786449 External: +0.000000 XC: -392.169941 Entropy (-ST): -1.639119 Local: +24.185364 -------------------------- Free energy: -532.967277 Extrapolated: -532.147717 Dipole-layer corrected work functions: 5.683590, 7.466168 eV Fermi level: -6.57488 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67385 0.48602 0 337 -6.57771 0.33805 0 338 -6.55429 0.29913 0 339 -6.49930 0.21304 1 336 -6.64875 0.45114 1 337 -6.59039 0.35913 1 338 -6.58516 0.35045 1 339 -6.54554 0.28478 No gap Forces in eV/Ang: 0 O 0.00026 -0.01116 -0.33310 1 O 0.00098 -0.00385 0.51556 2 O -0.44689 -0.00423 -0.66071 3 O 0.44666 -0.00431 -0.66068 4 O 0.01556 0.00048 -0.05078 5 O 0.01972 0.02151 0.08494 6 O 0.00007 0.03678 -0.05733 7 O -0.00038 0.03863 -0.05449 8 O 0.00291 -0.04894 -0.10569 9 O -0.00004 0.02823 -0.03308 10 O -0.05248 0.00783 0.01242 11 O 0.03846 0.00665 0.06165 12 O 0.00819 0.00023 -0.06647 13 O -0.14588 -0.00367 0.04857 14 O 0.00057 0.03504 -0.32524 15 O -0.00044 -0.00214 0.54159 16 O -0.45364 -0.00247 -0.64453 17 O 0.45362 -0.00240 -0.64455 18 O 0.00662 -0.00936 -0.01767 19 O 0.02142 -0.00775 0.19428 20 O -0.05624 -0.00273 -0.03646 21 O 0.05663 -0.00096 -0.03052 22 O -0.01742 -0.03785 -0.06185 23 O 0.00911 0.00213 -0.04006 24 O -0.00386 -0.02183 -0.03049 25 O -0.00333 0.00879 -0.00901 26 O 0.01371 -0.02806 0.04266 27 O -0.11885 -0.01826 0.05491 28 O 0.09237 -0.03763 0.09455 29 O 0.00023 -0.03356 -0.33396 30 O -0.00118 0.00341 0.52997 31 O -0.45148 0.00804 -0.65866 32 O 0.45160 0.00827 -0.65896 33 O 0.00589 0.03760 0.01660 34 O 0.02429 -0.04574 0.49789 35 O -0.01183 -0.02792 -0.06967 36 O 0.01234 -0.03152 -0.06443 37 O -0.00977 -0.03541 0.04648 38 O -0.03131 0.02599 -0.05810 39 O -0.00386 0.01969 -0.03679 40 O -0.02179 0.02284 -0.00027 41 O -0.02509 -0.01959 0.00158 42 O 0.04517 -0.00291 0.13062 43 O 0.00026 0.00086 1.47825 44 O -0.00041 -0.00805 1.41046 45 O 0.00027 0.00707 1.40963 46 Ru 0.00025 0.00014 1.63151 47 Ru 0.00059 0.07208 -2.42087 48 Ru -0.00374 0.00846 0.11290 49 Ru -0.00315 0.10691 -0.50130 50 Ru 0.01019 -0.01194 -0.03457 51 Ru -0.01505 0.06227 -0.01429 52 Ru 0.00214 -0.06013 0.01996 53 Ru 0.01097 0.02440 0.03851 54 Ru 0.00022 -0.00488 1.63500 55 Ru 0.00077 0.00676 -2.37890 56 Ru 0.00195 -0.09981 0.39863 57 Ru -0.00509 0.06551 -0.22041 58 Ru -0.00866 0.01989 -0.03320 59 Ru -0.01502 -0.00738 0.00210 60 Ru 0.02044 0.14467 0.11273 61 Ru 0.00025 0.00654 1.63653 62 Ru -0.00022 -0.07851 -2.41559 63 Ru 0.00495 0.09514 0.34965 64 Ru -0.00457 -0.13595 -0.32239 65 Ru -0.01197 -0.00100 0.02567 66 Ru -0.00283 0.02783 0.07642 67 Ru 0.03109 0.00794 0.05508 68 O 0.01097 -0.02871 -0.11699 69 O 0.01413 -0.01839 -0.00034 70 O -0.01942 -0.00225 0.07238 71 O 0.02888 -0.04730 0.07037 72 Ti -0.01462 -0.01720 -0.08375 73 Ti 0.01230 0.03519 0.03253 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198170 -0.002901 20.140310 ( 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 -0.001966 0.022703 23.288289 ( 0.0000, 0.0000, 0.0000) 9 O 3.206992 -0.005608 22.784724 ( 0.0000, 0.0000, 0.0000) 10 O 1.257962 1.567452 21.399596 ( 0.0000, 0.0000, 0.0000) 11 O 5.147845 1.567833 21.392546 ( 0.0000, 0.0000, 0.0000) 12 O 0.020154 -0.017782 26.047465 ( 0.0000, 0.0000, 0.0000) 13 O 4.444212 1.494140 24.745556 ( 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 3.199318 3.118840 20.181788 ( 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 0.005744 3.063492 23.389156 ( 0.0000, 0.0000, 0.0000) 23 O 3.204787 3.109588 22.602330 ( 0.0000, 0.0000, 0.0000) 24 O 1.230526 4.681607 21.445258 ( 0.0000, 0.0000, 0.0000) 25 O 5.176999 4.681092 21.438800 ( 0.0000, 0.0000, 0.0000) 26 O 0.011431 2.967914 25.758436 ( 0.0000, 0.0000, 0.0000) 27 O 4.523035 4.741222 24.905309 ( 0.0000, 0.0000, 0.0000) 28 O 1.884430 4.734614 24.888958 ( 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 3.201616 6.212793 20.175451 ( 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 0.001918 6.229176 23.490302 ( 0.0000, 0.0000, 0.0000) 38 O 3.208738 6.230130 22.570503 ( 0.0000, 0.0000, 0.0000) 39 O 1.246935 7.783525 21.420688 ( 0.0000, 0.0000, 0.0000) 40 O 5.159607 7.781480 21.412283 ( 0.0000, 0.0000, 0.0000) 41 O 4.472473 7.815235 24.753139 ( 0.0000, 0.0000, 0.0000) 42 O 1.941243 7.813954 24.720923 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004521 0.014750 21.363484 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203067 1.513029 21.482062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205677 -0.000571 25.019129 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.010685 1.362282 24.801573 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005909 3.123060 21.407297 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204281 4.665382 21.460533 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.004442 4.496596 24.640621 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006242 6.244912 21.457692 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203962 7.817058 21.474367 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008016 7.963699 24.611070 ( 0.0000, 0.0000, 0.0000) 68 O 3.181008 6.399550 26.881910 ( 0.0000, 0.0000, 0.0000) 69 O 3.191129 3.016073 26.821133 ( 0.0000, 0.0000, 0.0000) 70 O 3.175253 0.013295 26.693990 ( 0.0000, 0.0000, 0.0000) 71 O 1.975137 1.502457 24.716198 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198613 6.254722 25.245920 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204534 3.102888 25.190243 ( 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 16:22:25 -2.88 +inf -532.251002 2 1 iter: 2 16:23:27 -2.29 -2.50 -545.494027 3 1 iter: 3 16:24:29 -2.50 -1.56 -532.256359 3 1 iter: 4 16:25:31 -3.27 -2.70 -532.183836 3 1 iter: 5 16:26:32 -3.66 -3.08 -532.161972 3 1 iter: 6 16:27:34 -4.12 -3.34 -532.154185 2 1 iter: 7 16:28:36 -4.70 -3.58 -532.155199 3 1 iter: 8 16:29:38 -5.02 -3.69 -532.155117 2 1 iter: 9 16:30:39 -5.29 -3.88 -532.153970 2 1 iter: 10 16:31:41 -5.49 -3.94 -532.154506 2 1 iter: 11 16:32:43 -5.54 -4.10 -532.158409 2 1 iter: 12 16:33:44 -6.01 -3.68 -532.155034 2 1 iter: 13 16:34:46 -6.43 -4.23 -532.155088 2 1 iter: 14 16:35:47 -6.89 -4.13 -532.155441 2 1 iter: 15 16:36:49 -6.90 -4.10 -532.154820 2 1 iter: 16 16:37:51 -6.91 -4.34 -532.154597 2 1 iter: 17 16:38:53 -7.33 -4.48 -532.154735 2 1 iter: 18 16:39:54 -7.11 -4.43 -532.153844 2 1 iter: 19 16:40:56 -7.04 -4.41 -532.153724 2 1 iter: 20 16:41:57 -7.41 -4.53 -532.154390 2 1 Converged after 20 iterations. Dipole moment: (-60.975920, -49.825791, -0.589336) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.718646 Potential: -581.188898 External: +0.000000 XC: -392.052072 Entropy (-ST): -1.637683 Local: +24.186775 -------------------------- Free energy: -532.973231 Extrapolated: -532.154390 Dipole-layer corrected work functions: 5.683772, 7.471766 eV Fermi level: -6.57777 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67664 0.48589 0 337 -6.58162 0.33975 0 338 -6.55707 0.29895 0 339 -6.50181 0.21249 1 336 -6.65225 0.45204 1 337 -6.59336 0.35926 1 338 -6.58784 0.35010 1 339 -6.54852 0.28493 No gap Forces in eV/Ang: 0 O 0.00027 -0.01234 -0.33304 1 O 0.00066 -0.00203 0.51547 2 O -0.44699 -0.00423 -0.66091 3 O 0.44677 -0.00426 -0.66097 4 O 0.01208 0.01153 -0.03389 5 O 0.01950 0.02688 0.07218 6 O 0.00052 0.03764 -0.05717 7 O -0.00044 0.03903 -0.05351 8 O 0.00524 -0.04285 -0.00164 9 O -0.00368 0.02159 -0.02097 10 O -0.00023 0.00787 -0.00848 11 O 0.00828 0.00784 0.03287 12 O -0.00209 0.00853 -0.04043 13 O -0.04850 -0.00833 0.02249 14 O 0.00064 0.03669 -0.32561 15 O -0.00052 -0.00259 0.54200 16 O -0.45384 -0.00264 -0.64461 17 O 0.45375 -0.00265 -0.64470 18 O 0.00467 -0.00421 -0.02874 19 O 0.02018 -0.00875 0.19254 20 O -0.05749 -0.00186 -0.03558 21 O 0.05821 0.00008 -0.02886 22 O -0.01729 0.05080 0.00851 23 O 0.00402 0.01115 -0.04520 24 O -0.00205 -0.00173 -0.03384 25 O -0.01014 0.00984 -0.01648 26 O -0.00308 0.01383 0.01188 27 O -0.00097 -0.04349 0.01177 28 O 0.01837 -0.03089 0.06553 29 O 0.00036 -0.03313 -0.33393 30 O -0.00152 0.00317 0.53161 31 O -0.45164 0.00823 -0.65887 32 O 0.45172 0.00848 -0.65918 33 O 0.00444 0.03813 -0.00476 34 O 0.02369 -0.04440 0.50922 35 O -0.01218 -0.02928 -0.07078 36 O 0.01283 -0.03250 -0.06474 37 O -0.00353 -0.01962 0.03397 38 O -0.02602 0.02169 -0.03615 39 O 0.01463 0.00057 -0.02516 40 O -0.02151 0.00379 0.00216 41 O 0.02325 0.00174 -0.00635 42 O -0.02710 -0.00300 0.07070 43 O 0.00020 0.00111 1.47706 44 O -0.00033 -0.00758 1.40918 45 O 0.00011 0.00671 1.40837 46 Ru 0.00020 0.00020 1.63082 47 Ru 0.00059 0.07143 -2.42110 48 Ru -0.00282 0.00371 0.11632 49 Ru -0.00377 0.10714 -0.50708 50 Ru -0.00771 -0.02115 -0.01226 51 Ru -0.00970 0.03293 0.01157 52 Ru -0.02501 -0.04430 0.08002 53 Ru 0.03393 0.05034 -0.01280 54 Ru 0.00024 -0.00480 1.63477 55 Ru 0.00096 0.00670 -2.37940 56 Ru 0.00199 -0.09984 0.39866 57 Ru -0.00547 0.06899 -0.22195 58 Ru -0.01657 0.02951 0.02179 59 Ru -0.00632 0.00114 0.00986 60 Ru 0.01303 0.00497 0.06410 61 Ru 0.00028 0.00656 1.63622 62 Ru 0.00004 -0.07846 -2.41642 63 Ru 0.00588 0.09700 0.36748 64 Ru -0.00483 -0.14056 -0.32430 65 Ru -0.01345 -0.00617 0.01534 66 Ru -0.00717 0.03743 0.02758 67 Ru 0.02684 0.00066 0.02509 68 O 0.01866 -0.02965 -0.08979 69 O 0.00208 -0.02853 0.03799 70 O -0.00994 -0.01299 0.06142 71 O -0.02090 -0.04981 0.04543 72 Ti 0.00115 -0.02324 -0.07027 73 Ti -0.00647 0.04221 0.02430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198931 -0.002416 20.140417 ( 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 -0.000407 0.022494 23.288258 ( 0.0000, 0.0000, 0.0000) 9 O 3.206184 -0.003716 22.785701 ( 0.0000, 0.0000, 0.0000) 10 O 1.256918 1.567998 21.398695 ( 0.0000, 0.0000, 0.0000) 11 O 5.148684 1.568420 21.394848 ( 0.0000, 0.0000, 0.0000) 12 O 0.018736 -0.021528 26.049804 ( 0.0000, 0.0000, 0.0000) 13 O 4.440772 1.492268 24.752568 ( 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 3.200007 3.119237 20.182821 ( 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 0.005972 3.062232 23.392360 ( 0.0000, 0.0000, 0.0000) 23 O 3.204349 3.110174 22.602955 ( 0.0000, 0.0000, 0.0000) 24 O 1.230006 4.681201 21.446037 ( 0.0000, 0.0000, 0.0000) 25 O 5.176887 4.681472 21.441393 ( 0.0000, 0.0000, 0.0000) 26 O 0.009900 2.965496 25.763500 ( 0.0000, 0.0000, 0.0000) 27 O 4.519668 4.741048 24.910436 ( 0.0000, 0.0000, 0.0000) 28 O 1.885428 4.731677 24.897769 ( 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 3.202377 6.214529 20.177353 ( 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 0.001871 6.228430 23.495489 ( 0.0000, 0.0000, 0.0000) 38 O 3.206400 6.232055 22.570160 ( 0.0000, 0.0000, 0.0000) 39 O 1.246407 7.785053 21.420823 ( 0.0000, 0.0000, 0.0000) 40 O 5.159603 7.783219 21.414897 ( 0.0000, 0.0000, 0.0000) 41 O 4.470479 7.815185 24.753283 ( 0.0000, 0.0000, 0.0000) 42 O 1.941525 7.816099 24.728297 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004772 0.015319 21.363422 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202834 1.514706 21.482353 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205420 -0.001508 25.028411 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.009753 1.361149 24.804990 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005596 3.123370 21.408338 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203645 4.666133 21.461496 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.003512 4.497391 24.647302 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005923 6.245206 21.460136 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203870 7.819704 21.477421 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007481 7.964226 24.614465 ( 0.0000, 0.0000, 0.0000) 68 O 3.179273 6.401669 26.880527 ( 0.0000, 0.0000, 0.0000) 69 O 3.195594 3.015544 26.827621 ( 0.0000, 0.0000, 0.0000) 70 O 3.179047 0.011560 26.702731 ( 0.0000, 0.0000, 0.0000) 71 O 1.976037 1.500029 24.725305 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196802 6.254371 25.245111 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.205720 3.104559 25.197475 ( 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 16:44:09 -2.58 +inf -532.268452 3 1 iter: 2 16:45:11 -2.21 -2.48 -547.083206 2 1 iter: 3 16:46:13 -2.42 -1.54 -532.246035 3 1 iter: 4 16:47:15 -3.14 -2.78 -532.176079 3 1 iter: 5 16:48:16 -3.59 -3.22 -532.162105 3 1 iter: 6 16:49:18 -4.13 -3.45 -532.158761 3 1 iter: 7 16:50:19 -4.68 -3.51 -532.160165 3 1 iter: 8 16:51:21 -5.05 -3.64 -532.161325 2 1 iter: 9 16:52:23 -5.22 -3.73 -532.158842 2 1 iter: 10 16:53:24 -5.50 -3.92 -532.160304 2 1 iter: 11 16:54:26 -5.59 -3.94 -532.158066 2 1 iter: 12 16:55:28 -6.01 -4.11 -532.159538 2 1 iter: 13 16:56:29 -6.42 -4.24 -532.159179 2 1 iter: 14 16:57:31 -6.63 -4.30 -532.159028 2 1 iter: 15 16:58:32 -7.00 -4.43 -532.159045 2 1 iter: 16 16:59:34 -7.18 -4.53 -532.159356 2 1 iter: 17 17:00:35 -7.11 -4.51 -532.158407 2 1 iter: 18 17:01:37 -7.26 -4.31 -532.159196 2 1 iter: 19 17:02:38 -7.40 -4.72 -532.158940 2 1 Converged after 19 iterations. Dipole moment: (-60.810009, -49.510719, -0.588518) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.967172 Potential: -580.566614 External: +0.000000 XC: -391.923344 Entropy (-ST): -1.637071 Local: +24.182380 -------------------------- Free energy: -532.977475 Extrapolated: -532.158940 Dipole-layer corrected work functions: 5.684034, 7.469545 eV Fermi level: -6.57679 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67543 0.48558 0 337 -6.58235 0.34261 0 338 -6.55524 0.29756 0 339 -6.50003 0.21134 1 336 -6.65172 0.45268 1 337 -6.59262 0.35966 1 338 -6.58707 0.35045 1 339 -6.54728 0.28450 No gap Forces in eV/Ang: 0 O 0.00026 -0.01238 -0.33313 1 O 0.00018 -0.00104 0.51718 2 O -0.44707 -0.00429 -0.66107 3 O 0.44683 -0.00431 -0.66127 4 O 0.00922 0.01702 -0.02840 5 O 0.01671 0.03014 0.07470 6 O 0.00068 0.03910 -0.05759 7 O 0.00011 0.04007 -0.05266 8 O 0.00263 -0.03968 0.02904 9 O -0.01019 0.01855 -0.01226 10 O 0.01617 0.01268 -0.00586 11 O -0.00544 0.01139 0.01992 12 O -0.00992 0.02592 -0.00935 13 O -0.00981 -0.00443 -0.02083 14 O 0.00076 0.03770 -0.32504 15 O -0.00083 -0.00329 0.54475 16 O -0.45398 -0.00264 -0.64465 17 O 0.45375 -0.00275 -0.64488 18 O -0.00012 0.00130 -0.03891 19 O 0.01675 -0.00564 0.20900 20 O -0.05871 -0.00051 -0.03473 21 O 0.06016 0.00158 -0.02631 22 O -0.01581 0.07640 0.01183 23 O 0.00338 0.00764 -0.04069 24 O 0.00222 0.01220 -0.03268 25 O -0.01351 0.01186 -0.02665 26 O -0.00341 0.02089 0.00621 27 O 0.03926 -0.07346 -0.01181 28 O -0.01008 -0.01258 0.03400 29 O 0.00049 -0.03280 -0.33304 30 O -0.00222 0.00301 0.53495 31 O -0.45178 0.00834 -0.65898 32 O 0.45176 0.00859 -0.65937 33 O -0.00006 0.03286 -0.01864 34 O 0.02131 -0.04156 0.52792 35 O -0.01264 -0.03009 -0.07206 36 O 0.01376 -0.03302 -0.06449 37 O 0.00522 -0.01440 0.03860 38 O -0.01538 0.02276 -0.01102 39 O 0.02387 -0.01822 -0.01732 40 O -0.02913 -0.01321 -0.00076 41 O 0.03798 0.00966 -0.00621 42 O -0.05819 -0.00850 0.03535 43 O 0.00008 0.00114 1.47631 44 O -0.00031 -0.00763 1.40801 45 O -0.00012 0.00664 1.40705 46 Ru 0.00014 0.00023 1.63151 47 Ru 0.00075 0.07106 -2.42140 48 Ru -0.00143 0.00117 0.12064 49 Ru -0.00399 0.10723 -0.50545 50 Ru -0.01530 -0.02222 0.00426 51 Ru -0.00379 0.00351 0.02269 52 Ru -0.03343 -0.02453 0.09353 53 Ru 0.03784 0.05105 -0.03303 54 Ru 0.00020 -0.00491 1.63539 55 Ru 0.00146 0.00693 -2.37971 56 Ru 0.00306 -0.09997 0.40191 57 Ru -0.00587 0.07145 -0.21645 58 Ru -0.01498 0.02805 0.04635 59 Ru 0.00039 0.01201 -0.00068 60 Ru 0.01632 -0.05319 0.01796 61 Ru 0.00026 0.00673 1.63673 62 Ru 0.00058 -0.07859 -2.41701 63 Ru 0.00812 0.10087 0.38380 64 Ru -0.00513 -0.14522 -0.31913 65 Ru -0.01256 -0.00409 0.00047 66 Ru -0.00932 0.04200 -0.01552 67 Ru 0.01408 -0.00486 -0.00210 68 O 0.02762 -0.03133 -0.07023 69 O -0.00737 -0.02733 0.04925 70 O -0.00385 -0.01549 0.05415 71 O -0.03022 -0.05231 0.05415 72 Ti 0.01128 -0.02179 -0.05987 73 Ti -0.02517 0.03758 0.01818 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200137 -0.001306 20.140233 ( 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 0.001794 0.021508 23.289112 ( 0.0000, 0.0000, 0.0000) 9 O 3.204960 -0.001117 22.786853 ( 0.0000, 0.0000, 0.0000) 10 O 1.255752 1.568900 21.397170 ( 0.0000, 0.0000, 0.0000) 11 O 5.149561 1.569351 21.398162 ( 0.0000, 0.0000, 0.0000) 12 O 0.016358 -0.026300 26.052927 ( 0.0000, 0.0000, 0.0000) 13 O 4.436210 1.489606 24.761418 ( 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 3.200951 3.119748 20.183602 ( 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 0.005951 3.061994 23.397314 ( 0.0000, 0.0000, 0.0000) 23 O 3.203777 3.111305 22.602640 ( 0.0000, 0.0000, 0.0000) 24 O 1.229301 4.680983 21.446451 ( 0.0000, 0.0000, 0.0000) 25 O 5.176461 4.682237 21.444414 ( 0.0000, 0.0000, 0.0000) 26 O 0.007526 2.962626 25.770502 ( 0.0000, 0.0000, 0.0000) 27 O 4.516158 4.739197 24.917252 ( 0.0000, 0.0000, 0.0000) 28 O 1.886221 4.727451 24.909987 ( 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 3.203377 6.217529 20.179461 ( 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 0.001945 6.227302 23.503494 ( 0.0000, 0.0000, 0.0000) 38 O 3.202904 6.235255 22.569383 ( 0.0000, 0.0000, 0.0000) 39 O 1.246060 7.786804 21.420668 ( 0.0000, 0.0000, 0.0000) 40 O 5.159051 7.785337 21.418491 ( 0.0000, 0.0000, 0.0000) 41 O 4.468555 7.815442 24.753482 ( 0.0000, 0.0000, 0.0000) 42 O 1.940595 7.818911 24.738832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004769 0.015724 21.363675 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202521 1.516692 21.483120 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204397 -0.002912 25.042715 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.009012 1.360408 24.808490 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004892 3.124169 21.410773 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202772 4.667600 21.462386 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002571 4.497101 24.656442 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005285 6.245617 21.463298 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203563 7.824188 21.480767 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006872 7.964902 24.619033 ( 0.0000, 0.0000, 0.0000) 68 O 3.177522 6.403792 26.877381 ( 0.0000, 0.0000, 0.0000) 69 O 3.201459 3.014390 26.837217 ( 0.0000, 0.0000, 0.0000) 70 O 3.184496 0.008674 26.715850 ( 0.0000, 0.0000, 0.0000) 71 O 1.976582 1.495892 24.738136 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194844 6.253376 25.242907 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206642 3.107573 25.207777 ( 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 17:04:51 -2.29 +inf -532.163873 3 1 iter: 2 17:05:53 -2.91 -2.96 -533.238188 4 1 iter: 3 17:06:54 -3.32 -2.12 -532.173237 3 1 iter: 4 17:07:56 -3.90 -2.90 -532.160615 3 1 iter: 5 17:08:58 -4.62 -3.24 -532.166349 3 1 iter: 6 17:09:59 -4.96 -3.51 -532.163315 2 1 iter: 7 17:11:01 -5.13 -3.59 -532.164037 2 1 iter: 8 17:12:03 -5.23 -3.66 -532.165210 2 1 iter: 9 17:13:05 -5.27 -3.67 -532.160320 2 1 iter: 10 17:14:06 -5.38 -3.27 -532.162102 3 1 iter: 11 17:15:08 -5.59 -3.79 -532.167640 3 1 iter: 12 17:16:09 -5.75 -3.65 -532.164107 3 1 iter: 13 17:17:11 -5.78 -4.02 -532.163879 2 1 iter: 14 17:18:13 -6.11 -4.19 -532.164462 2 1 iter: 15 17:19:14 -6.44 -4.08 -532.162894 2 1 iter: 16 17:20:16 -6.69 -3.99 -532.163523 2 1 iter: 17 17:21:17 -6.91 -4.30 -532.164476 2 1 iter: 18 17:22:19 -6.84 -4.17 -532.163436 2 1 iter: 19 17:23:21 -6.71 -4.44 -532.163204 2 1 iter: 20 17:24:22 -6.72 -4.45 -532.163437 2 1 iter: 21 17:25:24 -6.90 -4.69 -532.163139 2 1 iter: 22 17:26:25 -7.11 -4.46 -532.163174 2 1 iter: 23 17:27:27 -7.28 -4.65 -532.164034 2 1 iter: 24 17:28:28 -7.42 -4.51 -532.163382 2 1 Converged after 24 iterations. Dipole moment: (-60.543008, -49.011652, -0.587449) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.210509 Potential: -579.942953 External: +0.000000 XC: -391.784435 Entropy (-ST): -1.635731 Local: +24.171362 -------------------------- Free energy: -532.981247 Extrapolated: -532.163382 Dipole-layer corrected work functions: 5.684015, 7.466286 eV Fermi level: -6.57515 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.67363 0.48537 0 337 -6.58312 0.34661 0 338 -6.55232 0.29545 0 339 -6.49788 0.21059 1 336 -6.65070 0.45358 1 337 -6.59126 0.36013 1 338 -6.58582 0.35110 1 339 -6.54499 0.28344 No gap Forces in eV/Ang: 0 O 0.00025 -0.01227 -0.33482 1 O -0.00057 -0.00041 0.51904 2 O -0.44680 -0.00430 -0.66109 3 O 0.44653 -0.00428 -0.66147 4 O 0.00333 0.02192 -0.01783 5 O 0.01215 0.03394 0.08080 6 O 0.00185 0.04137 -0.05962 7 O -0.00020 0.04173 -0.05293 8 O 0.00032 -0.01972 0.05839 9 O -0.01763 0.01310 0.00141 10 O 0.03010 0.01361 0.00790 11 O -0.02201 0.00476 0.00491 12 O -0.01153 0.05601 0.01266 13 O 0.03165 0.01124 -0.05152 14 O 0.00088 0.03926 -0.32541 15 O -0.00123 -0.00400 0.54699 16 O -0.45382 -0.00258 -0.64448 17 O 0.45342 -0.00281 -0.64490 18 O -0.00664 0.01418 -0.04482 19 O 0.01170 -0.00051 0.23412 20 O -0.05993 0.00179 -0.03425 21 O 0.06221 0.00401 -0.02371 22 O -0.01291 0.09221 0.01513 23 O -0.00073 0.00318 -0.03206 24 O 0.00384 0.02862 -0.02549 25 O -0.01623 0.01338 -0.02437 26 O -0.00064 0.02219 0.00920 27 O 0.09596 -0.08824 0.00075 28 O -0.06589 -0.00973 -0.03224 29 O 0.00061 -0.03264 -0.33342 30 O -0.00313 0.00244 0.53745 31 O -0.45165 0.00832 -0.65894 32 O 0.45149 0.00855 -0.65942 33 O -0.01043 0.01427 -0.04332 34 O 0.01750 -0.03755 0.54867 35 O -0.01240 -0.03106 -0.07454 36 O 0.01411 -0.03350 -0.06490 37 O 0.02029 -0.00477 0.03946 38 O -0.00136 0.02496 0.02521 39 O 0.02440 -0.04048 -0.00307 40 O -0.02526 -0.03187 0.00359 41 O 0.04087 0.01934 -0.00225 42 O -0.06831 -0.02062 0.01399 43 O -0.00008 0.00097 1.47802 44 O -0.00028 -0.00771 1.40918 45 O -0.00044 0.00637 1.40793 46 Ru 0.00004 0.00017 1.63062 47 Ru 0.00100 0.07088 -2.42129 48 Ru 0.00095 0.00005 0.12021 49 Ru -0.00374 0.10871 -0.49968 50 Ru -0.01681 -0.01907 0.01470 51 Ru 0.00173 -0.02897 0.02266 52 Ru -0.02311 0.00228 0.08484 53 Ru 0.01242 0.01643 -0.03328 54 Ru 0.00010 -0.00482 1.63429 55 Ru 0.00210 0.00757 -2.37962 56 Ru 0.00447 -0.10052 0.40399 57 Ru -0.00599 0.07178 -0.20734 58 Ru -0.00740 0.02060 0.04770 59 Ru 0.00576 0.02633 -0.02045 60 Ru 0.01355 -0.08797 -0.02474 61 Ru 0.00020 0.00683 1.63571 62 Ru 0.00136 -0.07909 -2.41694 63 Ru 0.01120 0.10764 0.40209 64 Ru -0.00517 -0.15057 -0.31128 65 Ru -0.00816 0.00224 -0.01358 66 Ru -0.01294 0.04048 -0.05651 67 Ru -0.01095 -0.00626 -0.02491 68 O 0.03877 -0.03461 -0.03741 69 O -0.00388 -0.01045 0.05797 70 O 0.00807 -0.05028 0.05270 71 O -0.03785 -0.02641 0.02880 72 Ti 0.02591 -0.01101 -0.04212 73 Ti -0.04843 -0.00271 0.02196 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201357 0.000317 20.139480 ( 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 0.003362 0.020928 23.290964 ( 0.0000, 0.0000, 0.0000) 9 O 3.204151 0.000133 22.788714 ( 0.0000, 0.0000, 0.0000) 10 O 1.255381 1.569614 21.395353 ( 0.0000, 0.0000, 0.0000) 11 O 5.149559 1.569937 21.400491 ( 0.0000, 0.0000, 0.0000) 12 O 0.012656 -0.029778 26.057506 ( 0.0000, 0.0000, 0.0000) 13 O 4.432414 1.487234 24.769816 ( 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 3.201907 3.120218 20.183645 ( 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 0.005051 3.062759 23.402910 ( 0.0000, 0.0000, 0.0000) 23 O 3.203305 3.113237 22.600130 ( 0.0000, 0.0000, 0.0000) 24 O 1.228479 4.681566 21.446499 ( 0.0000, 0.0000, 0.0000) 25 O 5.176034 4.683480 21.446889 ( 0.0000, 0.0000, 0.0000) 26 O 0.003498 2.958878 25.776637 ( 0.0000, 0.0000, 0.0000) 27 O 4.515577 4.737301 24.926393 ( 0.0000, 0.0000, 0.0000) 28 O 1.884747 4.723589 24.921779 ( 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 3.204111 6.220637 20.179708 ( 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 0.002191 6.226897 23.511868 ( 0.0000, 0.0000, 0.0000) 38 O 3.199657 6.239038 22.567801 ( 0.0000, 0.0000, 0.0000) 39 O 1.246100 7.788087 21.420409 ( 0.0000, 0.0000, 0.0000) 40 O 5.158382 7.786809 21.421782 ( 0.0000, 0.0000, 0.0000) 41 O 4.467311 7.816373 24.755188 ( 0.0000, 0.0000, 0.0000) 42 O 1.938253 7.821579 24.749146 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004445 0.015955 21.363948 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202337 1.517159 21.484483 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203008 -0.003662 25.058886 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007806 1.358377 24.810484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004101 3.125009 21.413570 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202081 4.669771 21.461707 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001737 4.494049 24.664544 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004719 6.246398 21.466289 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203212 7.829462 21.482172 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.005796 7.966362 24.622908 ( 0.0000, 0.0000, 0.0000) 68 O 3.176222 6.406083 26.876633 ( 0.0000, 0.0000, 0.0000) 69 O 3.209001 3.014994 26.849805 ( 0.0000, 0.0000, 0.0000) 70 O 3.192465 0.002184 26.731059 ( 0.0000, 0.0000, 0.0000) 71 O 1.976683 1.492000 24.747993 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194241 6.252903 25.243163 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.205994 3.109346 25.220707 ( 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 17:30:40 -2.22 +inf -532.193049 3 1 iter: 2 17:31:42 -2.57 -2.73 -536.088974 3 1 iter: 3 17:32:44 -2.85 -1.83 -532.191739 3 1 iter: 4 17:33:45 -3.47 -2.83 -532.175136 3 1 iter: 5 17:34:47 -4.36 -3.05 -532.171554 3 1 iter: 6 17:35:49 -4.77 -3.49 -532.168807 2 1 iter: 7 17:36:50 -5.00 -3.53 -532.170290 2 1 iter: 8 17:37:52 -4.97 -3.61 -532.165781 2 1 iter: 9 17:38:53 -5.24 -3.56 -532.170654 2 1 iter: 10 17:39:55 -5.36 -3.68 -532.166162 2 1 iter: 11 17:40:56 -5.45 -3.67 -532.169393 2 1 iter: 12 17:41:58 -5.63 -3.83 -532.167178 2 1 iter: 13 17:42:59 -5.94 -3.82 -532.167552 2 1 iter: 14 17:44:01 -6.37 -4.12 -532.168368 2 1 iter: 15 17:45:02 -6.57 -4.30 -532.167222 2 1 iter: 16 17:46:04 -6.68 -4.06 -532.168228 2 1 iter: 17 17:47:06 -6.72 -4.37 -532.168547 2 1 iter: 18 17:48:07 -6.91 -4.44 -532.168244 2 1 iter: 19 17:49:09 -7.03 -4.48 -532.168330 2 1 iter: 20 17:50:10 -6.98 -4.62 -532.168915 2 1 iter: 21 17:51:12 -7.22 -4.43 -532.168299 2 1 iter: 22 17:52:14 -7.33 -4.77 -532.168641 2 1 iter: 23 17:53:15 -7.48 -4.67 -532.168645 2 1 Converged after 23 iterations. Dipole moment: (-59.990990, -48.317497, -0.585268) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.453851 Potential: -579.312799 External: +0.000000 XC: -391.650774 Entropy (-ST): -1.632586 Local: +24.157369 -------------------------- Free energy: -532.984937 Extrapolated: -532.168645 Dipole-layer corrected work functions: 5.683261, 7.458914 eV Fermi level: -6.57109 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66989 0.48580 0 337 -6.58168 0.35098 0 338 -6.54644 0.29246 0 339 -6.49365 0.21036 1 336 -6.64672 0.45370 1 337 -6.58808 0.36159 1 338 -6.58252 0.35237 1 339 -6.53997 0.28188 No gap Forces in eV/Ang: 0 O 0.00029 -0.01154 -0.33512 1 O -0.00137 -0.00106 0.52085 2 O -0.44626 -0.00444 -0.66053 3 O 0.44594 -0.00439 -0.66113 4 O -0.00312 0.02206 -0.01188 5 O 0.00682 0.03606 0.08793 6 O 0.00355 0.04397 -0.06091 7 O -0.00077 0.04381 -0.05261 8 O -0.00209 -0.00461 0.04909 9 O -0.02832 0.02249 0.01114 10 O 0.02470 0.01508 0.03575 11 O -0.02135 0.00149 0.00576 12 O -0.00663 0.08595 0.00942 13 O 0.06244 0.02685 -0.06216 14 O 0.00095 0.04051 -0.32451 15 O -0.00166 -0.00488 0.54874 16 O -0.45327 -0.00250 -0.64369 17 O 0.45278 -0.00280 -0.64431 18 O -0.01312 0.02391 -0.04287 19 O 0.00654 0.00603 0.25975 20 O -0.06081 0.00380 -0.03211 21 O 0.06399 0.00593 -0.01982 22 O -0.00720 0.06822 0.00387 23 O -0.00982 -0.01063 -0.01897 24 O 0.00471 0.03190 -0.01301 25 O -0.01490 0.01337 -0.01327 26 O 0.00975 0.01513 0.00620 27 O 0.07699 -0.07253 0.02999 28 O -0.05540 -0.01406 -0.00596 29 O 0.00064 -0.03241 -0.33285 30 O -0.00380 0.00216 0.53774 31 O -0.45119 0.00839 -0.65844 32 O 0.45087 0.00857 -0.65902 33 O -0.01798 -0.00602 -0.05351 34 O 0.01353 -0.03158 0.56969 35 O -0.01081 -0.03149 -0.07570 36 O 0.01335 -0.03338 -0.06418 37 O 0.02709 -0.02404 0.00624 38 O 0.00880 0.01925 0.05498 39 O 0.01443 -0.05107 0.01028 40 O -0.01679 -0.03755 0.00280 41 O 0.02013 0.01842 -0.00198 42 O -0.02644 -0.02649 -0.03006 43 O -0.00026 0.00078 1.48110 44 O -0.00024 -0.00852 1.41134 45 O -0.00076 0.00635 1.40985 46 Ru -0.00002 0.00031 1.63090 47 Ru 0.00131 0.07165 -2.41827 48 Ru 0.00346 0.00443 0.11123 49 Ru -0.00380 0.11101 -0.49046 50 Ru -0.01038 -0.01160 0.01680 51 Ru 0.00325 -0.03637 0.01438 52 Ru 0.00045 0.00617 0.04878 53 Ru -0.01693 -0.00602 -0.00980 54 Ru 0.00001 -0.00505 1.63409 55 Ru 0.00265 0.00806 -2.37595 56 Ru 0.00596 -0.10267 0.40803 57 Ru -0.00622 0.06926 -0.19473 58 Ru 0.00175 0.01168 0.02711 59 Ru 0.00675 0.03446 -0.02496 60 Ru 0.00424 -0.06779 -0.05006 61 Ru 0.00014 0.00692 1.63560 62 Ru 0.00215 -0.07976 -2.41308 63 Ru 0.01336 0.11507 0.40873 64 Ru -0.00526 -0.15526 -0.30111 65 Ru -0.00238 0.00354 -0.02082 66 Ru -0.01428 0.01927 -0.06144 67 Ru -0.03009 -0.01066 -0.03348 68 O 0.04959 -0.04516 -0.01270 69 O -0.00855 -0.01645 0.05829 70 O -0.00793 -0.04220 0.02728 71 O -0.04740 0.00115 0.02614 72 Ti 0.02140 -0.00067 -0.04696 73 Ti -0.03490 -0.03989 0.03946 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.202109 0.001797 20.138253 ( 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 0.004005 0.020324 23.292617 ( 0.0000, 0.0000, 0.0000) 9 O 3.203285 0.000974 22.790097 ( 0.0000, 0.0000, 0.0000) 10 O 1.255605 1.570282 21.394938 ( 0.0000, 0.0000, 0.0000) 11 O 5.149123 1.570247 21.402008 ( 0.0000, 0.0000, 0.0000) 12 O 0.009762 -0.029855 26.060601 ( 0.0000, 0.0000, 0.0000) 13 O 4.431003 1.486269 24.773901 ( 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 3.202301 3.120883 20.182538 ( 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 0.003956 3.064532 23.406137 ( 0.0000, 0.0000, 0.0000) 23 O 3.202864 3.114535 22.597064 ( 0.0000, 0.0000, 0.0000) 24 O 1.228001 4.682650 21.446104 ( 0.0000, 0.0000, 0.0000) 25 O 5.175553 4.684688 21.447966 ( 0.0000, 0.0000, 0.0000) 26 O 0.000559 2.956382 25.780352 ( 0.0000, 0.0000, 0.0000) 27 O 4.516991 4.735100 24.933531 ( 0.0000, 0.0000, 0.0000) 28 O 1.882713 4.721124 24.929560 ( 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 3.204206 6.222582 20.178365 ( 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 0.002756 6.226283 23.517054 ( 0.0000, 0.0000, 0.0000) 38 O 3.197816 6.241875 22.566987 ( 0.0000, 0.0000, 0.0000) 39 O 1.246480 7.787880 21.420284 ( 0.0000, 0.0000, 0.0000) 40 O 5.157568 7.786912 21.423680 ( 0.0000, 0.0000, 0.0000) 41 O 4.467039 7.817479 24.756838 ( 0.0000, 0.0000, 0.0000) 42 O 1.936157 7.822704 24.755042 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004018 0.015755 21.364182 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202246 1.516606 21.485665 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202036 -0.004184 25.070193 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.006808 1.356832 24.811276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003581 3.125856 21.415589 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201786 4.671827 21.460364 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001456 4.490605 24.668468 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004309 6.247016 21.467888 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202744 7.833309 21.481708 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004656 7.967527 24.624445 ( 0.0000, 0.0000, 0.0000) 68 O 3.176515 6.406567 26.876406 ( 0.0000, 0.0000, 0.0000) 69 O 3.213991 3.015524 26.859532 ( 0.0000, 0.0000, 0.0000) 70 O 3.197919 -0.003655 26.741677 ( 0.0000, 0.0000, 0.0000) 71 O 1.975830 1.489495 24.753270 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194623 6.252744 25.243114 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204711 3.109417 25.230444 ( 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 17:55:28 -2.49 +inf -532.708153 3 1 iter: 2 17:56:30 -1.61 -2.17 -590.863836 37 1 iter: 3 17:57:32 -2.11 -1.25 -538.676402 36 1 iter: 4 17:58:34 -2.13 -1.73 -532.278687 4 1 iter: 5 17:59:35 -2.88 -2.75 -532.206776 3 1 iter: 6 18:00:37 -3.44 -2.94 -532.188379 3 1 iter: 7 18:01:38 -3.64 -3.28 -532.172374 3 1 iter: 8 18:02:40 -4.44 -3.05 -532.181469 3 1 iter: 9 18:03:42 -4.57 -3.39 -532.180337 3 1 iter: 10 18:04:44 -4.70 -3.41 -532.175879 2 1 iter: 11 18:05:45 -5.05 -3.64 -532.176042 2 1 iter: 12 18:06:47 -5.27 -3.58 -532.175298 2 1 iter: 13 18:07:49 -5.21 -3.71 -532.171063 3 1 iter: 14 18:08:50 -5.60 -3.92 -532.174978 2 1 iter: 15 18:09:52 -5.51 -3.76 -532.171030 2 1 iter: 16 18:10:54 -5.90 -3.97 -532.171412 2 1 iter: 17 18:11:55 -6.15 -4.12 -532.171133 2 1 iter: 18 18:12:57 -6.36 -4.08 -532.171876 2 1 iter: 19 18:13:58 -6.57 -4.40 -532.172241 2 1 iter: 20 18:15:00 -6.86 -4.51 -532.172249 2 1 iter: 21 18:16:01 -7.22 -4.62 -532.172253 2 1 iter: 22 18:17:03 -7.29 -4.74 -532.172509 2 1 iter: 23 18:18:05 -7.70 -4.69 -532.172079 2 1 Converged after 23 iterations. Dipole moment: (-59.529507, -47.913523, -0.582292) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.096799 Potential: -579.025405 External: +0.000000 XC: -391.576518 Entropy (-ST): -1.631681 Local: +24.148886 -------------------------- Free energy: -532.987920 Extrapolated: -532.172079 Dipole-layer corrected work functions: 5.684060, 7.450684 eV Fermi level: -6.56737 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66532 0.48467 0 337 -6.58016 0.35463 0 338 -6.54094 0.28953 0 339 -6.48979 0.21015 1 336 -6.64248 0.45294 1 337 -6.58564 0.36370 1 338 -6.57874 0.35225 1 339 -6.53498 0.27981 No gap Forces in eV/Ang: 0 O 0.00028 -0.01101 -0.33672 1 O -0.00189 -0.00253 0.52114 2 O -0.44666 -0.00472 -0.66110 3 O 0.44630 -0.00466 -0.66182 4 O -0.00592 0.01774 -0.00281 5 O 0.00341 0.03546 0.09412 6 O 0.00488 0.04606 -0.06447 7 O -0.00147 0.04558 -0.05521 8 O -0.00162 0.00526 0.02346 9 O -0.03063 0.02393 0.00051 10 O 0.00471 0.01137 0.04864 11 O -0.00904 0.00075 0.01359 12 O -0.00741 0.07521 0.00926 13 O 0.04245 0.01817 -0.04422 14 O 0.00090 0.04115 -0.32527 15 O -0.00180 -0.00577 0.54831 16 O -0.45365 -0.00238 -0.64416 17 O 0.45314 -0.00267 -0.64487 18 O -0.01281 0.02869 -0.02747 19 O 0.00328 0.01060 0.27274 20 O -0.06044 0.00505 -0.03319 21 O 0.06403 0.00686 -0.02053 22 O -0.00257 0.02876 -0.00626 23 O -0.02016 -0.01981 -0.02596 24 O 0.00256 0.02600 -0.00248 25 O -0.01212 0.01542 -0.00175 26 O 0.01829 0.00662 -0.00660 27 O 0.01959 -0.05911 0.00621 28 O -0.01003 -0.01017 0.00948 29 O 0.00061 -0.03223 -0.33395 30 O -0.00394 0.00242 0.53580 31 O -0.45164 0.00854 -0.65917 32 O 0.45122 0.00866 -0.65981 33 O -0.01577 -0.01236 -0.04340 34 O 0.01012 -0.02658 0.57650 35 O -0.00905 -0.03150 -0.07821 36 O 0.01215 -0.03279 -0.06585 37 O 0.02356 -0.03175 -0.00457 38 O 0.01401 0.01392 0.06222 39 O -0.00206 -0.03265 0.01280 40 O -0.00860 -0.02361 -0.00028 41 O -0.00887 0.01684 -0.00123 42 O 0.01055 -0.01069 -0.04227 43 O -0.00034 0.00030 1.47847 44 O -0.00023 -0.00984 1.40803 45 O -0.00091 0.00704 1.40642 46 Ru -0.00005 0.00035 1.63066 47 Ru 0.00148 0.07277 -2.42607 48 Ru 0.00542 0.01043 0.09436 49 Ru -0.00375 0.11301 -0.48668 50 Ru 0.00023 -0.00069 0.01580 51 Ru 0.00189 -0.01870 -0.00277 52 Ru 0.01327 0.01260 -0.01482 53 Ru -0.03277 -0.00395 -0.00404 54 Ru -0.00004 -0.00550 1.63348 55 Ru 0.00287 0.00821 -2.38236 56 Ru 0.00652 -0.10348 0.40391 57 Ru -0.00610 0.06598 -0.18956 58 Ru 0.00853 0.00202 -0.00089 59 Ru 0.00286 0.02615 -0.02516 60 Ru -0.00265 -0.00578 -0.04831 61 Ru 0.00009 0.00734 1.63511 62 Ru 0.00256 -0.08025 -2.42011 63 Ru 0.01388 0.12001 0.39822 64 Ru -0.00521 -0.15677 -0.29752 65 Ru 0.00184 -0.00213 -0.02420 66 Ru -0.01105 -0.01479 -0.04389 67 Ru -0.02614 -0.01973 -0.02493 68 O 0.05234 -0.04471 -0.01915 69 O 0.02095 -0.02529 0.06160 70 O -0.01187 -0.03189 0.09610 71 O -0.03228 0.00521 0.05579 72 Ti 0.01099 -0.00231 -0.03994 73 Ti -0.01779 -0.05693 0.04144 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204117 0.005627 20.135703 ( 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 0.006123 0.019270 23.296400 ( 0.0000, 0.0000, 0.0000) 9 O 3.200185 0.004665 22.794430 ( 0.0000, 0.0000, 0.0000) 10 O 1.255829 1.572568 21.394545 ( 0.0000, 0.0000, 0.0000) 11 O 5.148494 1.571614 21.406858 ( 0.0000, 0.0000, 0.0000) 12 O 0.001837 -0.031612 26.071761 ( 0.0000, 0.0000, 0.0000) 13 O 4.426418 1.482835 24.787751 ( 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 3.203362 3.123366 20.180453 ( 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 0.001566 3.067754 23.415298 ( 0.0000, 0.0000, 0.0000) 23 O 3.201381 3.117183 22.590694 ( 0.0000, 0.0000, 0.0000) 24 O 1.226769 4.685426 21.446304 ( 0.0000, 0.0000, 0.0000) 25 O 5.174404 4.687994 21.452244 ( 0.0000, 0.0000, 0.0000) 26 O -0.006869 2.948594 25.791614 ( 0.0000, 0.0000, 0.0000) 27 O 4.518402 4.729357 24.954064 ( 0.0000, 0.0000, 0.0000) 28 O 1.878087 4.714116 24.954531 ( 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 3.204656 6.227584 20.176150 ( 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 0.004470 6.223890 23.532826 ( 0.0000, 0.0000, 0.0000) 38 O 3.192769 6.249622 22.566409 ( 0.0000, 0.0000, 0.0000) 39 O 1.247073 7.787855 21.420751 ( 0.0000, 0.0000, 0.0000) 40 O 5.155685 7.787796 21.429531 ( 0.0000, 0.0000, 0.0000) 41 O 4.464850 7.820191 24.761223 ( 0.0000, 0.0000, 0.0000) 42 O 1.931489 7.827038 24.772539 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003313 0.015942 21.364763 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202124 1.515902 21.488999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199758 -0.005616 25.102894 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003332 1.351157 24.816147 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002544 3.128012 21.420923 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200992 4.677236 21.458170 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000141 4.482271 24.680439 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003399 6.248648 21.472745 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201600 7.843283 21.482107 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000983 7.970993 24.629168 ( 0.0000, 0.0000, 0.0000) 68 O 3.176314 6.410098 26.877359 ( 0.0000, 0.0000, 0.0000) 69 O 3.230534 3.016985 26.889344 ( 0.0000, 0.0000, 0.0000) 70 O 3.213895 -0.019398 26.774797 ( 0.0000, 0.0000, 0.0000) 71 O 1.974056 1.481878 24.774914 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193878 6.252500 25.244854 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202147 3.109658 25.260163 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:20:17 -1.59 +inf -532.408961 3 1 iter: 2 18:21:18 -1.87 -2.36 -554.763295 3 1 iter: 3 18:22:20 -2.11 -1.45 -532.251032 3 1 iter: 4 18:23:22 -2.77 -2.67 -532.240158 4 1 iter: 5 18:24:24 -3.50 -2.67 -532.178888 3 1 iter: 6 18:25:25 -3.97 -3.00 -532.175692 2 1 iter: 7 18:26:27 -4.22 -3.11 -532.186034 3 1 iter: 8 18:27:28 -4.36 -3.17 -532.180960 3 1 iter: 9 18:28:30 -4.47 -3.28 -532.175752 2 1 iter: 10 18:29:31 -4.47 -3.49 -532.174195 3 1 iter: 11 18:30:33 -4.82 -3.54 -532.171578 3 1 iter: 12 18:31:35 -5.10 -3.48 -532.187913 3 1 iter: 13 18:32:36 -4.95 -3.22 -532.169555 3 1 iter: 14 18:33:38 -5.46 -3.40 -532.172215 3 1 iter: 15 18:34:40 -5.83 -3.81 -532.172131 2 1 iter: 16 18:35:41 -5.99 -3.82 -532.173156 2 1 iter: 17 18:36:43 -5.94 -4.07 -532.173630 2 1 iter: 18 18:37:44 -5.87 -4.02 -532.175211 2 1 iter: 19 18:38:46 -6.30 -4.00 -532.172198 2 1 iter: 20 18:39:47 -6.19 -3.92 -532.174520 2 1 iter: 21 18:40:49 -6.55 -4.22 -532.174054 2 1 iter: 22 18:41:50 -6.74 -4.42 -532.173969 2 1 iter: 23 18:42:51 -7.15 -4.48 -532.173881 2 1 iter: 24 18:43:53 -7.30 -4.65 -532.173763 2 1 iter: 25 18:44:55 -6.95 -4.72 -532.173283 2 1 iter: 26 18:45:56 -7.50 -4.57 -532.174023 2 1 Converged after 26 iterations. Dipole moment: (-58.299858, -46.828979, -0.579653) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.179439 Potential: -577.455141 External: +0.000000 XC: -391.227780 Entropy (-ST): -1.624947 Local: +24.141932 -------------------------- Free energy: -532.986496 Extrapolated: -532.174023 Dipole-layer corrected work functions: 5.683208, 7.441827 eV Fermi level: -6.56252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66068 0.48496 0 337 -6.58047 0.36318 0 338 -6.53280 0.28416 0 339 -6.48486 0.21004 1 336 -6.63613 0.45077 1 337 -6.58510 0.37082 1 338 -6.57392 0.35231 1 339 -6.52771 0.27590 No gap Forces in eV/Ang: 0 O 0.00040 -0.00989 -0.33616 1 O -0.00331 -0.00587 0.52339 2 O -0.44569 -0.00481 -0.66090 3 O 0.44523 -0.00468 -0.66190 4 O -0.01398 0.01205 0.02724 5 O -0.00306 0.03772 0.11277 6 O 0.00852 0.05187 -0.06952 7 O -0.00372 0.05064 -0.05758 8 O -0.00147 0.03401 -0.00678 9 O -0.02252 0.02854 0.00033 10 O -0.03067 -0.00468 0.07193 11 O 0.01305 -0.00946 0.01910 12 O 0.00028 0.06256 -0.01946 13 O 0.02775 -0.00444 -0.04836 14 O 0.00093 0.04357 -0.32280 15 O -0.00218 -0.00743 0.54908 16 O -0.45260 -0.00221 -0.64366 17 O 0.45193 -0.00254 -0.64456 18 O -0.01594 0.03861 0.00592 19 O -0.00284 0.02259 0.31482 20 O -0.05951 0.00882 -0.03461 21 O 0.06415 0.00986 -0.02021 22 O 0.00601 -0.05047 -0.06288 23 O -0.02414 -0.04191 -0.00712 24 O -0.00243 0.01727 0.01891 25 O -0.00520 0.01680 0.02558 26 O 0.06557 0.02023 -0.01960 27 O -0.02897 -0.06050 -0.03897 28 O 0.06351 0.03055 -0.05918 29 O 0.00073 -0.03152 -0.33234 30 O -0.00438 0.00180 0.53423 31 O -0.45082 0.00840 -0.65930 32 O 0.45013 0.00838 -0.66010 33 O -0.02477 -0.02431 -0.01913 34 O 0.00311 -0.01385 0.60803 35 O -0.00458 -0.03177 -0.08188 36 O 0.00894 -0.03160 -0.06689 37 O 0.01046 0.01156 -0.07805 38 O 0.03561 -0.03733 0.06821 39 O -0.03617 -0.00273 0.01699 40 O 0.02668 -0.01049 -0.01801 41 O -0.06234 0.02401 0.01486 42 O 0.04733 0.03054 -0.00685 43 O -0.00053 -0.00080 1.48437 44 O -0.00024 -0.01151 1.41226 45 O -0.00129 0.00680 1.41035 46 Ru -0.00011 0.00063 1.62971 47 Ru 0.00194 0.07579 -2.42511 48 Ru 0.01004 0.02453 0.06473 49 Ru -0.00395 0.12074 -0.47022 50 Ru 0.01586 0.01679 0.01490 51 Ru -0.00228 0.00992 -0.02381 52 Ru 0.04320 0.00566 0.00022 53 Ru -0.05998 -0.00646 0.03914 54 Ru -0.00016 -0.00537 1.63178 55 Ru 0.00357 0.00832 -2.38023 56 Ru 0.00738 -0.10210 0.40770 57 Ru -0.00597 0.05671 -0.16935 58 Ru 0.01641 -0.01668 -0.04915 59 Ru -0.00531 0.00721 -0.01536 60 Ru -0.01594 0.10275 -0.02135 61 Ru -0.00000 0.00689 1.63381 62 Ru 0.00358 -0.08129 -2.41689 63 Ru 0.01501 0.13144 0.39165 64 Ru -0.00532 -0.16509 -0.28121 65 Ru 0.00925 -0.01089 -0.02953 66 Ru -0.00671 -0.06780 0.00338 67 Ru -0.01482 -0.03815 0.01553 68 O 0.06354 -0.06487 -0.02509 69 O -0.07107 -0.01705 0.00414 70 O -0.05555 -0.02280 -0.07794 71 O -0.00043 0.02702 0.08190 72 Ti -0.00114 -0.00355 -0.00623 73 Ti 0.02107 -0.09593 0.08181 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.202850 0.003941 20.136539 ( 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 0.004852 0.019201 23.294570 ( 0.0000, 0.0000, 0.0000) 9 O 3.201054 0.003556 22.791185 ( 0.0000, 0.0000, 0.0000) 10 O 1.255649 1.571603 21.396418 ( 0.0000, 0.0000, 0.0000) 11 O 5.148811 1.570837 21.404964 ( 0.0000, 0.0000, 0.0000) 12 O 0.006718 -0.027567 26.063578 ( 0.0000, 0.0000, 0.0000) 13 O 4.429895 1.485503 24.776965 ( 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 3.202292 3.122719 20.180194 ( 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 0.002743 3.067550 23.408546 ( 0.0000, 0.0000, 0.0000) 23 O 3.201782 3.114988 22.593086 ( 0.0000, 0.0000, 0.0000) 24 O 1.227621 4.684534 21.445414 ( 0.0000, 0.0000, 0.0000) 25 O 5.174509 4.686544 21.449101 ( 0.0000, 0.0000, 0.0000) 26 O -0.001242 2.954306 25.784909 ( 0.0000, 0.0000, 0.0000) 27 O 4.518490 4.729780 24.940735 ( 0.0000, 0.0000, 0.0000) 28 O 1.881046 4.718079 24.938465 ( 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 3.203826 6.224653 20.176021 ( 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 0.004111 6.224452 23.522877 ( 0.0000, 0.0000, 0.0000) 38 O 3.196091 6.245297 22.568083 ( 0.0000, 0.0000, 0.0000) 39 O 1.246867 7.786580 21.420386 ( 0.0000, 0.0000, 0.0000) 40 O 5.156181 7.786313 21.425788 ( 0.0000, 0.0000, 0.0000) 41 O 4.466392 7.819177 24.758250 ( 0.0000, 0.0000, 0.0000) 42 O 1.934079 7.823701 24.761571 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003608 0.015331 21.364778 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202063 1.516232 21.486837 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201260 -0.005109 25.083168 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005218 1.355800 24.812867 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003188 3.127201 21.417798 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201459 4.674676 21.458696 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001289 4.487799 24.672143 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003744 6.247438 21.469047 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201780 7.837202 21.480743 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002978 7.968011 24.625665 ( 0.0000, 0.0000, 0.0000) 68 O 3.178783 6.405187 26.873726 ( 0.0000, 0.0000, 0.0000) 69 O 3.219132 3.014611 26.871650 ( 0.0000, 0.0000, 0.0000) 70 O 3.202515 -0.010426 26.755690 ( 0.0000, 0.0000, 0.0000) 71 O 1.973977 1.486123 24.762902 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194945 6.252114 25.240591 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203049 3.108258 25.242414 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:48:08 -2.01 +inf -532.366828 4 1 iter: 2 18:49:10 -2.29 -2.59 -539.926726 4 1 iter: 3 18:50:12 -2.54 -1.63 -532.685440 4 1 iter: 4 18:51:14 -3.18 -2.29 -532.279359 3 1 iter: 5 18:52:16 -3.96 -2.74 -532.203357 3 1 iter: 6 18:53:17 -4.40 -3.11 -532.191960 3 1 iter: 7 18:54:19 -4.56 -3.25 -532.177474 3 1 iter: 8 18:55:21 -4.79 -3.35 -532.178764 2 1 iter: 9 18:56:23 -4.90 -3.51 -532.181468 3 1 iter: 10 18:57:24 -5.27 -3.36 -532.178906 3 1 iter: 11 18:58:26 -5.28 -3.60 -532.176278 2 1 iter: 12 18:59:28 -5.08 -3.75 -532.188222 2 1 iter: 13 19:00:29 -5.34 -3.27 -532.178857 3 1 iter: 14 19:01:30 -5.59 -3.66 -532.177941 2 1 iter: 15 19:02:32 -5.88 -3.83 -532.177318 2 1 iter: 16 19:03:34 -6.17 -3.89 -532.178177 2 1 iter: 17 19:04:35 -6.30 -3.90 -532.175792 2 1 iter: 18 19:05:37 -6.65 -4.29 -532.176634 2 1 iter: 19 19:06:38 -6.31 -4.25 -532.176104 2 1 iter: 20 19:07:40 -6.56 -4.52 -532.175792 2 1 iter: 21 19:08:42 -6.70 -4.44 -532.175881 2 1 iter: 22 19:09:43 -7.20 -4.64 -532.176317 2 1 iter: 23 19:10:45 -7.24 -4.57 -532.175613 2 1 iter: 24 19:11:46 -7.48 -4.49 -532.175836 2 1 Converged after 24 iterations. Dipole moment: (-59.125436, -47.746805, -0.581109) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.514763 Potential: -578.536748 External: +0.000000 XC: -391.469172 Entropy (-ST): -1.630548 Local: +24.130596 -------------------------- Free energy: -532.991110 Extrapolated: -532.175836 Dipole-layer corrected work functions: 5.683983, 7.447018 eV Fermi level: -6.56550 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66329 0.48446 0 337 -6.57987 0.35724 0 338 -6.53797 0.28774 0 339 -6.48792 0.21015 1 336 -6.63971 0.45164 1 337 -6.58532 0.36626 1 338 -6.57684 0.35221 1 339 -6.53199 0.27800 No gap Forces in eV/Ang: 0 O 0.00029 -0.01135 -0.33706 1 O -0.00248 -0.00470 0.52078 2 O -0.44679 -0.00484 -0.66110 3 O 0.44644 -0.00476 -0.66189 4 O -0.01092 0.00796 0.01561 5 O 0.00116 0.03561 0.10660 6 O 0.00647 0.04869 -0.06812 7 O -0.00266 0.04776 -0.05835 8 O -0.00281 0.01814 -0.00273 9 O -0.01944 0.00809 -0.00837 10 O -0.01894 -0.00366 0.04183 11 O 0.00593 -0.00659 0.00811 12 O -0.00388 0.04492 0.00290 13 O 0.01515 0.00661 -0.03172 14 O 0.00079 0.04230 -0.32488 15 O -0.00174 -0.00666 0.54699 16 O -0.45387 -0.00225 -0.64413 17 O 0.45330 -0.00250 -0.64482 18 O -0.00921 0.02791 0.00401 19 O 0.00079 0.01366 0.28883 20 O -0.05914 0.00688 -0.03586 21 O 0.06291 0.00814 -0.02385 22 O 0.00477 -0.00939 -0.02355 23 O -0.02415 -0.01959 -0.02812 24 O -0.00170 0.01096 0.00693 25 O -0.00379 0.00793 0.00388 26 O 0.02986 0.00670 -0.03600 27 O -0.02554 -0.04948 -0.02475 28 O 0.02644 -0.00263 -0.01711 29 O 0.00065 -0.03210 -0.33425 30 O -0.00366 0.00234 0.53384 31 O -0.45194 0.00848 -0.65940 32 O 0.45144 0.00852 -0.66010 33 O -0.01315 -0.01893 -0.01154 34 O 0.00575 -0.02208 0.58288 35 O -0.00665 -0.03121 -0.08086 36 O 0.01022 -0.03144 -0.06820 37 O 0.00925 -0.01375 -0.04008 38 O 0.02365 -0.01427 0.04967 39 O -0.02253 -0.00100 0.00902 40 O 0.00769 -0.00280 -0.01340 41 O -0.02780 0.01411 -0.00026 42 O 0.03711 0.00475 -0.03954 43 O -0.00033 -0.00070 1.48089 44 O -0.00026 -0.01077 1.40974 45 O -0.00096 0.00718 1.40813 46 Ru -0.00006 0.00032 1.63076 47 Ru 0.00160 0.07435 -2.42762 48 Ru 0.00781 0.01860 0.07744 49 Ru -0.00392 0.11599 -0.48048 50 Ru 0.00629 0.01170 0.01507 51 Ru -0.00101 -0.00060 -0.01224 52 Ru 0.01445 0.01661 0.01662 53 Ru -0.04116 -0.00440 0.00676 54 Ru -0.00007 -0.00537 1.63333 55 Ru 0.00294 0.00798 -2.38319 56 Ru 0.00615 -0.10073 0.39988 57 Ru -0.00568 0.06022 -0.18394 58 Ru 0.00794 -0.00681 -0.02365 59 Ru -0.00506 0.00958 -0.01330 60 Ru -0.00616 0.03449 -0.02242 61 Ru 0.00004 0.00727 1.63540 62 Ru 0.00270 -0.08033 -2.42067 63 Ru 0.01301 0.12460 0.38568 64 Ru -0.00511 -0.15694 -0.29279 65 Ru 0.00409 -0.00260 -0.02112 66 Ru -0.00512 -0.03034 -0.00825 67 Ru -0.01106 -0.01098 -0.00312 68 O 0.05411 -0.03911 -0.01264 69 O -0.01796 -0.02872 -0.01445 70 O -0.02531 -0.00743 -0.01742 71 O -0.00875 0.01830 0.06029 72 Ti 0.00704 -0.01454 -0.02302 73 Ti -0.00048 -0.06438 0.09122 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.202050 0.003548 20.136686 ( 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 0.003774 0.018364 23.293388 ( 0.0000, 0.0000, 0.0000) 9 O 3.201131 0.003181 22.788831 ( 0.0000, 0.0000, 0.0000) 10 O 1.255273 1.571193 21.398446 ( 0.0000, 0.0000, 0.0000) 11 O 5.149031 1.570363 21.404270 ( 0.0000, 0.0000, 0.0000) 12 O 0.009586 -0.023024 26.058311 ( 0.0000, 0.0000, 0.0000) 13 O 4.431706 1.487588 24.769055 ( 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 3.201370 3.122796 20.179201 ( 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 0.002947 3.069111 23.404108 ( 0.0000, 0.0000, 0.0000) 23 O 3.201870 3.113512 22.592783 ( 0.0000, 0.0000, 0.0000) 24 O 1.228166 4.684455 21.443933 ( 0.0000, 0.0000, 0.0000) 25 O 5.174186 4.686141 21.446235 ( 0.0000, 0.0000, 0.0000) 26 O 0.002836 2.958207 25.779563 ( 0.0000, 0.0000, 0.0000) 27 O 4.518636 4.727329 24.933111 ( 0.0000, 0.0000, 0.0000) 28 O 1.882979 4.719766 24.929210 ( 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 3.202889 6.223078 20.175006 ( 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 0.004313 6.223638 23.517188 ( 0.0000, 0.0000, 0.0000) 38 O 3.198282 6.243155 22.569771 ( 0.0000, 0.0000, 0.0000) 39 O 1.246786 7.785270 21.419672 ( 0.0000, 0.0000, 0.0000) 40 O 5.155943 7.785017 21.422861 ( 0.0000, 0.0000, 0.0000) 41 O 4.467754 7.818736 24.756500 ( 0.0000, 0.0000, 0.0000) 42 O 1.935744 7.821036 24.754812 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003627 0.014695 21.364873 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201970 1.516320 21.485508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201962 -0.004919 25.072618 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005567 1.358997 24.809845 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003466 3.127135 21.415983 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201641 4.673768 21.458215 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002349 4.491350 24.666783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003823 6.246728 21.466059 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201569 7.833880 21.479129 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004160 7.966205 24.623469 ( 0.0000, 0.0000, 0.0000) 68 O 3.182217 6.400656 26.870170 ( 0.0000, 0.0000, 0.0000) 69 O 3.212315 3.012458 26.861927 ( 0.0000, 0.0000, 0.0000) 70 O 3.195151 -0.006080 26.745395 ( 0.0000, 0.0000, 0.0000) 71 O 1.972891 1.488067 24.757616 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196338 6.251022 25.236315 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202606 3.106824 25.234057 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:13:58 -2.44 +inf -532.857670 4 1 iter: 2 19:15:00 -1.76 -2.23 -581.004280 36 1 iter: 3 19:16:02 -2.00 -1.33 -532.223493 4 1 iter: 4 19:17:04 -2.69 -2.67 -532.188712 3 1 iter: 5 19:18:06 -3.37 -3.17 -532.183530 3 1 iter: 6 19:19:07 -3.77 -3.24 -532.187754 3 1 iter: 7 19:20:09 -4.44 -3.33 -532.176441 3 1 iter: 8 19:21:10 -4.70 -3.48 -532.172338 3 1 iter: 9 19:22:12 -4.88 -3.36 -532.177978 3 1 iter: 10 19:23:14 -5.22 -3.67 -532.175641 2 1 iter: 11 19:24:15 -5.30 -3.78 -532.173566 2 1 iter: 12 19:25:17 -5.42 -3.66 -532.177745 2 1 iter: 13 19:26:18 -5.52 -3.63 -532.179231 2 1 iter: 14 19:27:20 -5.89 -3.63 -532.175700 2 1 iter: 15 19:28:21 -6.01 -3.98 -532.175493 2 1 iter: 16 19:29:23 -6.17 -4.26 -532.176709 2 1 iter: 17 19:30:25 -6.46 -3.97 -532.175764 2 1 iter: 18 19:31:26 -6.86 -4.32 -532.175579 2 1 iter: 19 19:32:28 -6.90 -4.38 -532.175910 2 1 iter: 20 19:33:29 -6.82 -4.34 -532.175027 2 1 iter: 21 19:34:31 -6.99 -4.66 -532.175176 2 1 iter: 22 19:35:32 -7.38 -4.75 -532.175459 2 1 iter: 23 19:36:34 -7.44 -4.66 -532.175118 2 1 Converged after 23 iterations. Dipole moment: (-59.587256, -48.374449, -0.581880) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.494751 Potential: -579.335095 External: +0.000000 XC: -391.652132 Entropy (-ST): -1.633140 Local: +24.133928 -------------------------- Free energy: -532.991688 Extrapolated: -532.175118 Dipole-layer corrected work functions: 5.684030, 7.449404 eV Fermi level: -6.56672 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66449 0.48444 0 337 -6.57875 0.35336 0 338 -6.54059 0.29004 0 339 -6.48966 0.21090 1 336 -6.64113 0.45193 1 337 -6.58492 0.36358 1 338 -6.57808 0.35226 1 339 -6.53384 0.27903 No gap Forces in eV/Ang: 0 O 0.00023 -0.01220 -0.33702 1 O -0.00202 -0.00474 0.51765 2 O -0.44654 -0.00478 -0.66133 3 O 0.44625 -0.00471 -0.66197 4 O -0.00805 0.00316 0.01152 5 O 0.00409 0.03561 0.10416 6 O 0.00584 0.04703 -0.06743 7 O -0.00290 0.04629 -0.05908 8 O -0.00039 0.01249 -0.00289 9 O -0.01221 -0.00717 -0.00617 10 O -0.01555 -0.00571 0.01522 11 O 0.00490 -0.00270 0.00254 12 O -0.01963 0.02610 0.02442 13 O -0.01365 -0.01301 -0.00633 14 O 0.00069 0.04184 -0.32526 15 O -0.00135 -0.00628 0.54395 16 O -0.45373 -0.00229 -0.64462 17 O 0.45326 -0.00246 -0.64513 18 O -0.00187 0.01970 0.01503 19 O 0.00340 0.00723 0.27084 20 O -0.05830 0.00608 -0.03699 21 O 0.06115 0.00730 -0.02699 22 O 0.00449 0.00165 -0.00991 23 O -0.02289 0.00071 -0.04276 24 O -0.00681 0.00261 0.00353 25 O 0.00321 -0.00185 -0.00294 26 O 0.01117 -0.01061 -0.00768 27 O -0.02639 -0.03150 0.00939 28 O 0.00592 -0.00626 0.01586 29 O 0.00061 -0.03242 -0.33450 30 O -0.00292 0.00260 0.53148 31 O -0.45176 0.00843 -0.65967 32 O 0.45138 0.00847 -0.66027 33 O -0.00333 -0.01163 0.00350 34 O 0.00726 -0.02644 0.56044 35 O -0.00719 -0.03040 -0.07990 36 O 0.01000 -0.03069 -0.06891 37 O 0.00205 -0.00206 -0.01257 38 O 0.00879 0.00019 0.02052 39 O -0.01698 0.01042 0.00593 40 O 0.00226 0.00933 -0.00335 41 O -0.01275 0.01067 0.00037 42 O 0.01860 -0.00175 -0.02702 43 O -0.00018 -0.00090 1.48097 44 O -0.00031 -0.01043 1.41029 45 O -0.00067 0.00720 1.40893 46 Ru -0.00004 0.00006 1.63064 47 Ru 0.00135 0.07411 -2.42852 48 Ru 0.00669 0.01756 0.08109 49 Ru -0.00375 0.11401 -0.48539 50 Ru 0.00078 0.00901 0.01183 51 Ru -0.00239 -0.00369 -0.00905 52 Ru -0.00352 0.02148 0.00864 53 Ru -0.02477 0.00046 -0.00862 54 Ru -0.00002 -0.00512 1.63330 55 Ru 0.00241 0.00745 -2.38457 56 Ru 0.00483 -0.09863 0.39165 57 Ru -0.00498 0.06088 -0.19278 58 Ru 0.00129 -0.00461 -0.01423 59 Ru -0.00603 0.00442 -0.00374 60 Ru -0.00101 0.01176 -0.01874 61 Ru 0.00005 0.00730 1.63567 62 Ru 0.00201 -0.07967 -2.42198 63 Ru 0.01070 0.12064 0.37531 64 Ru -0.00462 -0.15162 -0.30050 65 Ru -0.00039 0.00189 -0.00989 66 Ru -0.00236 -0.01473 -0.00044 67 Ru -0.00120 0.00158 -0.00420 68 O 0.02554 -0.01744 0.00094 69 O 0.05195 -0.01957 0.09783 70 O 0.02212 -0.01985 0.03865 71 O 0.00638 0.00675 0.04839 72 Ti 0.00944 -0.02274 -0.01818 73 Ti -0.00567 -0.04190 0.00243 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.202249 0.004408 20.136373 ( 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 0.003803 0.018022 23.293539 ( 0.0000, 0.0000, 0.0000) 9 O 3.200328 0.004109 22.789638 ( 0.0000, 0.0000, 0.0000) 10 O 1.255050 1.571693 21.399222 ( 0.0000, 0.0000, 0.0000) 11 O 5.149117 1.570678 21.405246 ( 0.0000, 0.0000, 0.0000) 12 O 0.008169 -0.022169 26.060983 ( 0.0000, 0.0000, 0.0000) 13 O 4.430611 1.486953 24.770851 ( 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 3.201325 3.123688 20.178756 ( 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 0.002353 3.070053 23.404913 ( 0.0000, 0.0000, 0.0000) 23 O 3.201570 3.113592 22.591258 ( 0.0000, 0.0000, 0.0000) 24 O 1.227991 4.685135 21.443823 ( 0.0000, 0.0000, 0.0000) 25 O 5.173960 4.686911 21.446572 ( 0.0000, 0.0000, 0.0000) 26 O 0.002412 2.956904 25.780657 ( 0.0000, 0.0000, 0.0000) 27 O 4.518496 4.724953 24.937254 ( 0.0000, 0.0000, 0.0000) 28 O 1.882512 4.718684 24.934028 ( 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 3.202649 6.223718 20.174516 ( 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 0.004799 6.222813 23.519839 ( 0.0000, 0.0000, 0.0000) 38 O 3.197836 6.244332 22.570388 ( 0.0000, 0.0000, 0.0000) 39 O 1.246746 7.785104 21.419718 ( 0.0000, 0.0000, 0.0000) 40 O 5.155595 7.784996 21.423294 ( 0.0000, 0.0000, 0.0000) 41 O 4.467278 7.819229 24.757544 ( 0.0000, 0.0000, 0.0000) 42 O 1.935246 7.821694 24.757849 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003541 0.014806 21.364868 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201970 1.516174 21.486059 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201624 -0.005192 25.079260 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004205 1.357658 24.810803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003359 3.127621 21.416581 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201506 4.674821 21.457826 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001958 4.490396 24.668372 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003707 6.247023 21.466416 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201285 7.835337 21.479192 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003461 7.967045 24.624144 ( 0.0000, 0.0000, 0.0000) 68 O 3.183004 6.401037 26.870842 ( 0.0000, 0.0000, 0.0000) 69 O 3.215764 3.012797 26.869077 ( 0.0000, 0.0000, 0.0000) 70 O 3.197914 -0.009621 26.751215 ( 0.0000, 0.0000, 0.0000) 71 O 1.972362 1.486389 24.763962 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196281 6.250576 25.236946 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.201814 3.106209 25.240802 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:38:46 -2.96 +inf -532.178582 3 1 iter: 2 19:39:48 -3.65 -3.18 -532.216140 3 1 iter: 3 19:40:49 -4.11 -3.00 -532.194225 3 1 iter: 4 19:41:51 -4.70 -2.76 -532.175642 3 1 iter: 5 19:42:53 -5.03 -3.67 -532.177900 3 1 iter: 6 19:43:54 -5.40 -3.90 -532.177699 2 1 iter: 7 19:44:56 -5.54 -3.99 -532.179380 2 1 iter: 8 19:45:58 -5.63 -3.80 -532.178305 2 1 iter: 9 19:46:59 -5.70 -4.06 -532.176546 2 1 iter: 10 19:48:01 -6.06 -4.19 -532.177553 2 1 iter: 11 19:49:02 -6.19 -4.35 -532.175942 2 1 iter: 12 19:50:04 -6.57 -4.02 -532.176284 2 1 iter: 13 19:51:06 -6.82 -4.17 -532.177463 2 1 iter: 14 19:52:08 -7.06 -4.53 -532.176636 2 1 iter: 15 19:53:09 -7.30 -4.32 -532.176947 2 1 iter: 16 19:54:11 -7.10 -4.63 -532.177357 2 1 iter: 17 19:55:12 -7.61 -4.92 -532.177184 2 1 Converged after 17 iterations. Dipole moment: (-59.371928, -48.253684, -0.581034) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.201439 Potential: -579.108418 External: +0.000000 XC: -391.588749 Entropy (-ST): -1.631680 Local: +24.134384 -------------------------- Free energy: -532.993024 Extrapolated: -532.177184 Dipole-layer corrected work functions: 5.683917, 7.446724 eV Fermi level: -6.56532 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66303 0.48435 0 337 -6.57827 0.35489 0 338 -6.53855 0.28898 0 339 -6.48817 0.21077 1 336 -6.63948 0.45156 1 337 -6.58452 0.36523 1 338 -6.57671 0.35230 1 339 -6.53198 0.27827 No gap Forces in eV/Ang: 0 O 0.00028 -0.01218 -0.33593 1 O -0.00222 -0.00501 0.51839 2 O -0.44634 -0.00461 -0.66068 3 O 0.44606 -0.00451 -0.66134 4 O -0.00985 0.00122 0.01465 5 O 0.00390 0.03724 0.10689 6 O 0.00627 0.04826 -0.06723 7 O -0.00318 0.04730 -0.05868 8 O 0.00114 0.01682 -0.00027 9 O -0.00871 -0.01192 0.00574 10 O -0.01691 -0.01172 0.00985 11 O 0.00479 -0.00592 -0.00274 12 O -0.01522 0.00979 0.00617 13 O -0.01667 -0.00804 -0.00645 14 O 0.00068 0.04245 -0.32454 15 O -0.00134 -0.00666 0.54477 16 O -0.45350 -0.00247 -0.64398 17 O 0.45302 -0.00264 -0.64448 18 O -0.00143 0.01371 0.02314 19 O 0.00293 0.00819 0.27946 20 O -0.05773 0.00676 -0.03765 21 O 0.06064 0.00773 -0.02800 22 O 0.00782 -0.01824 -0.01440 23 O -0.02309 0.00421 -0.02681 24 O -0.00702 -0.00204 0.00603 25 O 0.00542 -0.00645 -0.00230 26 O 0.01178 -0.01182 -0.01225 27 O -0.03176 -0.02136 -0.01693 28 O 0.01185 -0.00139 -0.00899 29 O 0.00064 -0.03227 -0.33363 30 O -0.00277 0.00229 0.53198 31 O -0.45159 0.00841 -0.65917 32 O 0.45119 0.00842 -0.65979 33 O -0.00311 -0.00703 0.01479 34 O 0.00626 -0.02401 0.56709 35 O -0.00643 -0.03024 -0.07944 36 O 0.00937 -0.03003 -0.06847 37 O -0.00537 0.00651 -0.03061 38 O 0.01201 -0.01025 0.01377 39 O -0.01864 0.01721 0.00643 40 O 0.00498 0.01404 -0.00579 41 O -0.01867 0.01193 0.00009 42 O 0.02610 0.00563 -0.03593 43 O -0.00021 -0.00075 1.48097 44 O -0.00031 -0.01070 1.40975 45 O -0.00068 0.00663 1.40871 46 Ru -0.00004 0.00053 1.63058 47 Ru 0.00138 0.07501 -2.42845 48 Ru 0.00700 0.02071 0.07707 49 Ru -0.00396 0.11521 -0.48304 50 Ru 0.00102 0.00965 0.01233 51 Ru -0.00475 0.00229 -0.01150 52 Ru -0.00703 0.01150 -0.02515 53 Ru -0.01260 0.00977 -0.00855 54 Ru -0.00000 -0.00501 1.63327 55 Ru 0.00238 0.00683 -2.38429 56 Ru 0.00445 -0.09766 0.39165 57 Ru -0.00494 0.05838 -0.19045 58 Ru 0.00003 -0.00456 -0.01694 59 Ru -0.00711 0.00328 0.00515 60 Ru 0.00190 0.02106 -0.01605 61 Ru 0.00006 0.00674 1.63573 62 Ru 0.00203 -0.07957 -2.42079 63 Ru 0.01005 0.12208 0.37277 64 Ru -0.00465 -0.15240 -0.29810 65 Ru -0.00192 0.00056 -0.00379 66 Ru -0.00021 -0.02132 0.01001 67 Ru 0.00281 0.00158 0.01021 68 O 0.02490 -0.02165 -0.00709 69 O 0.01388 -0.02649 0.04336 70 O 0.00071 -0.00417 0.02950 71 O 0.00793 0.01708 0.02321 72 Ti 0.01013 -0.02267 -0.01265 73 Ti -0.00519 -0.04180 0.04466 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202025 0.005038 20.136304 ( 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 0.003430 0.017798 23.293358 ( 0.0000, 0.0000, 0.0000) 9 O 3.199735 0.004268 22.789831 ( 0.0000, 0.0000, 0.0000) 10 O 1.254564 1.571698 21.400412 ( 0.0000, 0.0000, 0.0000) 11 O 5.149240 1.570631 21.405588 ( 0.0000, 0.0000, 0.0000) 12 O 0.007531 -0.019900 26.061633 ( 0.0000, 0.0000, 0.0000) 13 O 4.429927 1.486989 24.769785 ( 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 3.201021 3.124509 20.178438 ( 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 0.001945 3.071008 23.404043 ( 0.0000, 0.0000, 0.0000) 23 O 3.201074 3.113463 22.589359 ( 0.0000, 0.0000, 0.0000) 24 O 1.227872 4.685634 21.443276 ( 0.0000, 0.0000, 0.0000) 25 O 5.173794 4.687313 21.445803 ( 0.0000, 0.0000, 0.0000) 26 O 0.003248 2.956682 25.779586 ( 0.0000, 0.0000, 0.0000) 27 O 4.518140 4.722124 24.938275 ( 0.0000, 0.0000, 0.0000) 28 O 1.882771 4.718378 24.934864 ( 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 3.202125 6.223736 20.173890 ( 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 0.005097 6.222170 23.519699 ( 0.0000, 0.0000, 0.0000) 38 O 3.198316 6.244508 22.571340 ( 0.0000, 0.0000, 0.0000) 39 O 1.246459 7.784894 21.419542 ( 0.0000, 0.0000, 0.0000) 40 O 5.155313 7.784800 21.422573 ( 0.0000, 0.0000, 0.0000) 41 O 4.467095 7.819681 24.758046 ( 0.0000, 0.0000, 0.0000) 42 O 1.935644 7.821461 24.757660 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003436 0.014821 21.365044 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201855 1.515976 21.485977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201377 -0.005148 25.081077 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003027 1.357665 24.810214 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003304 3.127909 21.416279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201343 4.675500 21.457266 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002027 4.490825 24.667783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003595 6.247107 21.465773 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201011 7.835287 21.478756 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003331 7.967246 24.624273 ( 0.0000, 0.0000, 0.0000) 68 O 3.185021 6.399663 26.870471 ( 0.0000, 0.0000, 0.0000) 69 O 3.216743 3.012259 26.872807 ( 0.0000, 0.0000, 0.0000) 70 O 3.198167 -0.011536 26.753156 ( 0.0000, 0.0000, 0.0000) 71 O 1.971797 1.485960 24.767117 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197027 6.249605 25.236251 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200786 3.104566 25.244511 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:57:23 -3.57 +inf -532.188322 3 1 iter: 2 19:58:25 -3.86 -3.20 -532.405378 3 1 iter: 3 19:59:27 -4.01 -2.35 -532.204629 3 1 iter: 4 20:00:29 -4.71 -3.11 -532.177334 3 1 iter: 5 20:01:30 -5.47 -3.85 -532.178664 3 1 iter: 6 20:02:32 -5.76 -4.09 -532.178657 2 1 iter: 7 20:03:34 -5.97 -4.14 -532.178977 2 1 iter: 8 20:04:35 -6.10 -4.13 -532.177108 2 1 iter: 9 20:05:36 -6.39 -3.94 -532.178329 2 1 iter: 10 20:06:38 -6.53 -4.33 -532.178482 2 1 iter: 11 20:07:40 -6.47 -4.47 -532.177423 2 1 iter: 12 20:08:41 -6.81 -4.30 -532.177760 2 1 iter: 13 20:09:43 -7.08 -4.44 -532.177981 2 1 iter: 14 20:10:44 -7.57 -4.70 -532.177988 2 1 Converged after 14 iterations. Dipole moment: (-59.294986, -48.339322, -0.581297) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.165356 Potential: -579.078992 External: +0.000000 XC: -391.578996 Entropy (-ST): -1.631770 Local: +24.130528 -------------------------- Free energy: -532.993873 Extrapolated: -532.177988 Dipole-layer corrected work functions: 5.684186, 7.447793 eV Fermi level: -6.56599 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.66345 0.48402 0 337 -6.57915 0.35524 0 338 -6.53885 0.28837 0 339 -6.48873 0.21061 1 336 -6.64002 0.45137 1 337 -6.58567 0.36603 1 338 -6.57725 0.35208 1 339 -6.53237 0.27782 No gap Forces in eV/Ang: 0 O 0.00030 -0.01252 -0.33568 1 O -0.00213 -0.00598 0.51834 2 O -0.44649 -0.00484 -0.66069 3 O 0.44622 -0.00474 -0.66129 4 O -0.00923 -0.00435 0.01250 5 O 0.00458 0.03951 0.10851 6 O 0.00585 0.04880 -0.06672 7 O -0.00305 0.04781 -0.05859 8 O 0.00235 0.01469 0.00543 9 O -0.00485 -0.01271 -0.01054 10 O -0.01414 -0.01086 0.00080 11 O 0.00235 -0.00370 -0.00567 12 O -0.01716 -0.00528 -0.00586 13 O -0.01876 -0.01051 0.00806 14 O 0.00060 0.04260 -0.32377 15 O -0.00122 -0.00669 0.54491 16 O -0.45364 -0.00221 -0.64410 17 O 0.45319 -0.00235 -0.64452 18 O -0.00071 0.00777 0.01788 19 O 0.00349 0.00629 0.27523 20 O -0.05708 0.00708 -0.03876 21 O 0.05976 0.00771 -0.03027 22 O 0.00790 -0.02139 -0.01198 23 O -0.01889 0.00435 -0.01946 24 O -0.00730 -0.00472 0.00738 25 O 0.00585 -0.00912 -0.00154 26 O 0.00376 -0.00523 -0.00552 27 O -0.02429 -0.01991 -0.01587 28 O 0.00791 -0.00471 -0.00102 29 O 0.00060 -0.03176 -0.33314 30 O -0.00236 0.00271 0.53176 31 O -0.45172 0.00833 -0.65928 32 O 0.45135 0.00834 -0.65985 33 O -0.00116 -0.00433 0.02224 34 O 0.00580 -0.02285 0.56123 35 O -0.00654 -0.02984 -0.07888 36 O 0.00924 -0.02926 -0.06886 37 O -0.01292 0.01665 -0.02247 38 O 0.00795 -0.01171 0.00010 39 O -0.01157 0.01981 0.00719 40 O 0.00256 0.01723 -0.00137 41 O -0.01140 0.01195 0.00088 42 O 0.01741 0.01048 -0.02241 43 O -0.00018 -0.00152 1.48026 44 O -0.00036 -0.01085 1.40900 45 O -0.00054 0.00703 1.40809 46 Ru -0.00003 0.00006 1.63076 47 Ru 0.00135 0.07507 -2.42982 48 Ru 0.00692 0.02227 0.07548 49 Ru -0.00399 0.11484 -0.48352 50 Ru -0.00199 0.00431 0.00462 51 Ru -0.00649 0.00450 -0.00857 52 Ru -0.01074 -0.00021 -0.02462 53 Ru 0.00483 0.01619 -0.01191 54 Ru 0.00002 -0.00485 1.63334 55 Ru 0.00215 0.00687 -2.38560 56 Ru 0.00422 -0.09621 0.38970 57 Ru -0.00475 0.05800 -0.19348 58 Ru -0.00248 -0.00421 -0.01466 59 Ru -0.00612 -0.00411 0.01462 60 Ru 0.00076 0.01462 -0.00885 61 Ru 0.00006 0.00707 1.63604 62 Ru 0.00175 -0.07944 -2.42280 63 Ru 0.00900 0.12264 0.36536 64 Ru -0.00447 -0.15205 -0.30007 65 Ru -0.00487 0.00048 0.00069 66 Ru 0.00104 -0.01519 0.02231 67 Ru 0.00952 0.00277 0.01910 68 O 0.01491 -0.02085 -0.01396 69 O 0.00699 -0.02750 0.03308 70 O 0.00690 -0.01060 0.01599 71 O 0.00777 0.01479 0.02058 72 Ti 0.00569 -0.02214 -0.00147 73 Ti -0.00075 -0.01845 0.04557 Writing to Ti-BD1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.234 4.233 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 518.893 518.893 0.9% | Hamiltonian: 21.077 0.005 0.0% | Atomic: 2.716 0.034 0.0% | XC Correction: 2.682 2.682 0.0% | Calculate atomic Hamiltonians: 0.331 0.331 0.0% | Communicate: 8.905 8.905 0.0% | Hartree integrate/restrict: 0.180 0.180 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.493 2.048 0.0% | Communicate bwd 0: 0.625 0.625 0.0% | Communicate bwd 1: 0.699 0.699 0.0% | Communicate fwd 0: 0.608 0.608 0.0% | Communicate fwd 1: 0.747 0.747 0.0% | fft: 0.343 0.343 0.0% | fft2: 0.423 0.423 0.0% | XC 3D grid: 3.426 3.426 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 51.187 4.603 0.0% | LCAO eigensolver: 23.002 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.063 7.063 0.0% | Orbital Layouts: 15.839 15.839 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 19.745 19.745 0.0% | Set positions (LCAO WFS): 3.838 3.124 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: 0.378 0.378 0.0% | mktci: 0.330 0.330 0.0% | Redistribute: 0.053 0.053 0.0% | SCF-cycle: 55560.548 2.579 0.0% | Davidson: 54637.688 9903.357 17.1% |------| Apply hamiltonian: 1398.298 1398.298 2.4% || Subspace diag: 7967.379 0.583 0.0% | calc_h_matrix: 3146.242 2081.834 3.6% || Apply hamiltonian: 1064.408 1064.408 1.8% || diagonalize: 542.573 542.573 0.9% | rotate_psi: 4277.980 4277.980 7.4% |--| calc. matrices: 22221.772 16033.982 27.7% |----------| Apply hamiltonian: 6187.790 6187.790 10.7% |---| diagonalize: 4848.095 4848.095 8.4% |--| rotate_psi: 8298.787 8298.787 14.4% |-----| Density: 124.716 0.031 0.0% | Atomic density matrices: 20.385 20.385 0.0% | Mix: 5.132 5.132 0.0% | Multipole moments: 1.044 1.044 0.0% | Pseudo density: 98.124 98.103 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 585.707 0.144 0.0% | Atomic: 72.281 0.940 0.0% | XC Correction: 71.341 71.341 0.1% | Calculate atomic Hamiltonians: 8.943 8.943 0.0% | Communicate: 248.881 248.881 0.4% | Hartree integrate/restrict: 4.836 4.836 0.0% | Poisson: 152.672 57.113 0.1% | Communicate bwd 0: 17.609 17.609 0.0% | Communicate bwd 1: 19.435 19.435 0.0% | Communicate fwd 0: 16.914 16.914 0.0% | Communicate fwd 1: 20.863 20.863 0.0% | fft: 9.422 9.422 0.0% | fft2: 11.316 11.316 0.0% | XC 3D grid: 97.411 97.411 0.2% | vbar: 0.539 0.539 0.0% | Orthonormalize: 209.858 0.043 0.0% | calc_s_matrix: 36.665 36.665 0.1% | inverse-cholesky: 94.577 94.577 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 78.567 78.567 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1645.536 1645.536 2.8% || ------------------------------------------------------------------- Total: 57801.530 100.0% Memory usage: 502.70 MiB Date: Thu Nov 25 20:11:00 2021