___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node431.cluster Date: Wed Dec 8 20:21:47 2021 Arch: x86_64 Pid: 34436 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: -2758106.658543 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: 81.63 MiB Calculator: 223.33 MiB Density: 6.11 MiB Arrays: 1.56 MiB Localized functions: 3.97 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: 215.93 MiB Arrays psit_nG: 142.03 MiB Eigensolver: 72.85 MiB Projections: 0.49 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 404 Bands to converge: occupied states only Number of valence electrons: 666 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 404 bands from LCAO basis set O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198815 -0.002206 20.156843 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003499 -0.010307 23.386435 ( 0.0000, 0.0000, 0.0000) 9 O 3.206445 -0.029567 22.714726 ( 0.0000, 0.0000, 0.0000) 10 O 1.251055 1.542019 21.422638 ( 0.0000, 0.0000, 0.0000) 11 O 5.148888 1.541166 21.420623 ( 0.0000, 0.0000, 0.0000) 12 O -0.002932 -0.035215 25.770349 ( 0.0000, 0.0000, 0.0000) 13 O 4.417575 1.486342 24.620080 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200777 3.107801 20.166948 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.009165 3.056342 23.389502 ( 0.0000, 0.0000, 0.0000) 23 O 3.202080 3.106409 22.684363 ( 0.0000, 0.0000, 0.0000) 24 O 1.234857 4.648981 21.425971 ( 0.0000, 0.0000, 0.0000) 25 O 5.162233 4.650678 21.423412 ( 0.0000, 0.0000, 0.0000) 26 O -0.002109 3.116814 25.787862 ( 0.0000, 0.0000, 0.0000) 27 O 4.460487 4.749205 24.614998 ( 0.0000, 0.0000, 0.0000) 28 O 1.922362 4.743823 24.577912 ( 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 3.198253 6.211045 20.160553 ( 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 -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 38 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 39 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 40 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 41 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 42 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 43 O 1.975577 7.724673 24.695721 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005755 1.543634 24.702965 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199074 4.636669 21.441536 ( 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 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200494 7.803918 21.442317 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004212 7.677728 24.757181 ( 0.0000, 0.0000, 0.0000) 68 O 3.173751 0.066737 26.605842 ( 0.0000, 0.0000, 0.0000) 69 O 1.965721 1.487341 24.604533 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194255 6.214166 24.521587 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191790 3.143884 24.653607 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:23:46 +0.46 +inf -703.958186 3 1 iter: 2 20:24:45 +1.91 -1.01 -1946.267518 35 1 iter: 3 20:25:45 +0.18 -0.63 -579.868026 38 1 iter: 4 20:26:44 +1.07 -1.11 -619.292228 34 1 iter: 5 20:27:44 +1.07 -1.11 -619.626687 4 1 iter: 6 20:28:43 +0.61 -1.18 -600.659304 38 1 iter: 7 20:29:43 -0.18 -1.25 -548.494722 36 1 iter: 8 20:30:42 -0.85 -1.33 -567.902586 4 1 iter: 9 20:31:42 -0.89 -1.27 -539.694944 3 1 iter: 10 20:32:42 -0.68 -1.40 -540.014933 3 1 iter: 11 20:33:41 -0.67 -1.40 -533.955103 35 1 iter: 12 20:34:41 -0.93 -1.50 -544.203237 3 1 iter: 13 20:35:40 -1.26 -1.42 -534.073992 3 1 iter: 14 20:36:40 -1.47 -1.53 -544.697198 36 1 iter: 15 20:37:40 -1.69 -1.41 -532.930715 4 1 iter: 16 20:38:40 -1.90 -1.57 -532.368925 4 1 iter: 17 20:39:39 -1.97 -1.62 -531.744311 4 1 iter: 18 20:40:39 -1.86 -1.71 -531.621121 36 1 iter: 19 20:41:38 -2.24 -1.86 -531.063186 3 1 iter: 20 20:42:38 -1.96 -1.96 -545.115349 31 1 iter: 21 20:43:37 -1.92 -1.54 -531.673154 3 1 iter: 22 20:44:37 -2.55 -1.99 -530.935703 4 1 iter: 23 20:45:36 -2.62 -2.22 -530.915317 3 1 iter: 24 20:46:35 -3.01 -2.33 -530.838139 3 1 iter: 25 20:47:35 -3.29 -2.39 -530.833367 3 1 iter: 26 20:48:34 -3.03 -2.40 -531.470045 3 1 iter: 27 20:49:34 -3.15 -2.13 -530.753530 3 1 iter: 28 20:50:33 -3.47 -2.56 -530.721393 3 1 iter: 29 20:51:33 -3.55 -2.68 -530.737320 3 1 iter: 30 20:52:32 -3.78 -2.78 -530.711193 2 1 iter: 31 20:53:32 -3.94 -2.88 -530.704670 3 1 iter: 32 20:54:31 -4.09 -3.04 -530.696946 3 1 iter: 33 20:55:31 -4.44 -3.10 -530.717703 3 1 iter: 34 20:56:31 -4.69 -2.97 -530.700193 2 1 iter: 35 20:57:31 -4.80 -3.25 -530.697663 3 1 iter: 36 20:58:30 -4.97 -3.32 -530.698954 2 1 iter: 37 20:59:30 -5.12 -3.40 -530.697703 1 1 iter: 38 21:00:30 -5.36 -3.42 -530.696420 3 1 iter: 39 21:01:29 -5.42 -3.49 -530.702306 3 1 iter: 40 21:02:29 -5.44 -3.42 -530.698096 3 1 iter: 41 21:03:28 -5.48 -3.64 -530.695936 3 1 iter: 42 21:04:27 -5.58 -3.60 -530.697203 2 1 iter: 43 21:05:27 -5.69 -3.79 -530.696877 2 1 iter: 44 21:06:26 -5.79 -3.77 -530.697175 3 1 iter: 45 21:07:26 -5.87 -3.89 -530.697078 2 1 iter: 46 21:08:25 -6.04 -4.10 -530.698097 2 1 iter: 47 21:09:25 -6.72 -3.99 -530.697094 2 1 iter: 48 21:10:24 -6.93 -4.30 -530.697468 2 1 iter: 49 21:11:24 -7.13 -4.38 -530.697611 2 1 iter: 50 21:12:23 -7.31 -4.39 -530.697467 2 1 iter: 51 21:13:23 -7.46 -4.48 -530.697398 2 1 Converged after 51 iterations. Dipole moment: (-58.856798, -45.828300, -0.053236) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.180251 Potential: -586.889881 External: +0.000000 XC: -394.344293 Entropy (-ST): -1.653117 Local: +24.183083 -------------------------- Free energy: -531.523957 Extrapolated: -530.697398 Dipole-layer corrected work functions: 5.684437, 5.845949 eV Fermi level: -5.76519 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.88340 0.51021 0 332 -5.84515 0.45992 0 333 -5.72305 0.26411 0 334 -5.69963 0.22782 1 331 -5.85135 0.46865 1 332 -5.77269 0.34582 1 333 -5.75529 0.31684 1 334 -5.70168 0.23090 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=333, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00038 -0.02063 -0.30643 1 O -0.00026 -0.01550 0.55225 2 O -0.44849 0.00208 -0.66072 3 O 0.44803 0.00205 -0.66099 4 O -0.00516 0.27203 0.18958 5 O 0.00842 0.02303 0.35990 6 O 0.00436 0.00616 -0.06331 7 O -0.00271 0.00771 -0.05757 8 O -0.00906 -0.37529 0.16054 9 O -0.01733 0.12949 0.39215 10 O 0.00471 0.05860 0.04459 11 O -0.01972 0.06918 0.03620 12 O 0.00282 -0.06835 -0.74963 13 O -0.51533 1.73254 0.71564 14 O 0.00032 -0.00825 -0.35480 15 O -0.00159 0.00895 0.52001 16 O -0.44669 -0.00189 -0.66475 17 O 0.44639 -0.00181 -0.66524 18 O -0.01508 -0.22127 0.18526 19 O 0.00841 -0.03316 0.46373 20 O -0.02498 -0.00435 -0.06933 21 O 0.02586 -0.00649 -0.06353 22 O -0.01075 -0.07742 -0.71437 23 O -0.01043 0.03617 1.95033 24 O 0.19454 0.03981 0.07503 25 O -0.19101 0.02024 0.07156 26 O 0.03315 0.61800 0.66163 27 O -1.50776 -0.82082 0.73386 28 O 1.52645 -0.78974 0.82750 29 O 0.00018 0.02290 -0.35748 30 O 0.00006 0.00754 0.45740 31 O -0.45118 -0.00066 -0.66020 32 O 0.45081 -0.00079 -0.66035 33 O -0.00459 -0.02578 0.20196 34 O 0.01062 -0.02292 0.36570 35 O -0.02089 -0.00824 -0.05035 36 O 0.02118 -0.00790 -0.04765 37 O -0.02634 0.05973 0.21860 38 O 0.00929 -0.19349 2.87388 39 O 0.06823 -0.10475 0.03110 40 O -0.07548 -0.10444 0.02752 41 O -0.00080 -0.45688 -0.93440 42 O -0.04371 -0.60465 0.43183 43 O 0.01400 -0.57368 0.45632 44 O -0.00016 0.00412 1.43714 45 O -0.00011 0.00442 1.42313 46 O -0.00027 -0.00607 1.42221 47 Ru 0.00031 -0.00301 1.62299 48 Ru 0.00123 0.00211 -2.42681 49 Ru 0.00009 0.03475 0.22737 50 Ru -0.00478 0.04567 -0.29226 51 Ru -0.00582 0.08530 0.15156 52 Ru -0.00282 -0.80584 -0.79488 53 Ru 0.05936 -0.27845 -1.00250 54 Ru -0.00231 -0.57527 -0.66056 55 Ru 0.00028 0.00346 1.63847 56 Ru 0.00099 0.01760 -2.38661 57 Ru 0.00622 -0.01869 0.32529 58 Ru -0.00450 -0.06448 -0.28798 59 Ru 0.00220 -0.24674 -0.10805 60 Ru 0.00593 0.27850 -1.91720 61 Ru 0.00033 -0.00099 1.63953 62 Ru 0.00078 -0.01974 -2.39872 63 Ru 0.00032 -0.03311 0.34154 64 Ru -0.00326 0.01908 -0.31523 65 Ru -0.00846 0.12263 -0.26915 66 Ru -0.00577 0.54151 -1.42945 67 Ru 0.01463 1.53703 -0.17302 68 O 0.01741 -0.15387 0.76116 69 O 0.52029 1.72444 0.73798 70 Ti -0.00434 0.38626 -2.17865 71 Ti 0.01857 -0.57261 -3.07136 72 Ti 0.03678 -0.74189 1.97023 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198749 0.001277 20.159270 ( 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 -0.003615 -0.015111 23.388490 ( 0.0000, 0.0000, 0.0000) 9 O 3.206223 -0.027910 22.719747 ( 0.0000, 0.0000, 0.0000) 10 O 1.251115 1.542769 21.423209 ( 0.0000, 0.0000, 0.0000) 11 O 5.148636 1.542052 21.421086 ( 0.0000, 0.0000, 0.0000) 12 O -0.002896 -0.036090 25.760752 ( 0.0000, 0.0000, 0.0000) 13 O 4.410977 1.508523 24.629242 ( 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 3.200584 3.104969 20.169320 ( 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 -0.009303 3.055351 23.380356 ( 0.0000, 0.0000, 0.0000) 23 O 3.201946 3.106872 22.709333 ( 0.0000, 0.0000, 0.0000) 24 O 1.237347 4.649491 21.426932 ( 0.0000, 0.0000, 0.0000) 25 O 5.159788 4.650937 21.424328 ( 0.0000, 0.0000, 0.0000) 26 O -0.001685 3.124726 25.796333 ( 0.0000, 0.0000, 0.0000) 27 O 4.441183 4.738696 24.624393 ( 0.0000, 0.0000, 0.0000) 28 O 1.941905 4.733712 24.588507 ( 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 3.198194 6.210715 20.163138 ( 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 -0.006983 6.261156 23.370324 ( 0.0000, 0.0000, 0.0000) 38 O 3.199952 6.227862 22.580622 ( 0.0000, 0.0000, 0.0000) 39 O 1.240348 7.776210 21.407818 ( 0.0000, 0.0000, 0.0000) 40 O 5.158868 7.776050 21.405489 ( 0.0000, 0.0000, 0.0000) 41 O 0.012462 6.195200 26.011860 ( 0.0000, 0.0000, 0.0000) 42 O 4.409699 7.717281 24.727114 ( 0.0000, 0.0000, 0.0000) 43 O 1.975756 7.717328 24.701563 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002359 -0.001785 21.440038 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201046 1.529306 21.454376 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190058 -0.017557 24.910869 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005785 1.536269 24.694508 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000669 3.090896 21.441421 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199150 4.640235 21.416990 ( 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 0.001197 6.216975 21.413913 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200420 7.810851 21.424016 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004024 7.697406 24.754965 ( 0.0000, 0.0000, 0.0000) 68 O 3.173973 0.064767 26.615587 ( 0.0000, 0.0000, 0.0000) 69 O 1.972382 1.509419 24.613981 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194200 6.219112 24.493695 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192028 3.136553 24.614285 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003116 4.735580 24.794465 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:15:36 -1.42 +inf -534.012383 4 1 iter: 2 21:16:36 -0.87 -1.92 -698.393446 36 1 iter: 3 21:17:35 -1.36 -1.03 -535.421732 37 1 iter: 4 21:18:35 -1.77 -1.82 -531.734778 3 1 iter: 5 21:19:34 -2.31 -2.37 -531.634846 3 1 iter: 6 21:20:34 -2.86 -2.50 -531.537306 3 1 iter: 7 21:21:33 -3.06 -2.69 -531.482076 3 1 iter: 8 21:22:33 -3.08 -2.76 -531.604787 3 1 iter: 9 21:23:32 -3.41 -2.37 -531.437968 3 1 iter: 10 21:24:32 -3.39 -2.67 -531.396140 2 1 iter: 11 21:25:31 -3.63 -3.00 -531.417043 3 1 iter: 12 21:26:31 -3.90 -2.81 -531.399735 3 1 iter: 13 21:27:31 -3.86 -2.94 -531.401722 3 1 iter: 14 21:28:31 -4.15 -3.20 -531.398047 3 1 iter: 15 21:29:30 -4.29 -3.36 -531.396871 3 1 iter: 16 21:30:30 -4.55 -3.36 -531.397733 2 1 iter: 17 21:31:30 -4.87 -3.59 -531.398491 2 1 iter: 18 21:32:30 -5.03 -3.64 -531.394113 3 1 iter: 19 21:33:29 -5.43 -3.58 -531.396213 3 1 iter: 20 21:34:29 -5.45 -3.59 -531.397338 2 1 iter: 21 21:35:29 -5.84 -3.76 -531.396368 2 1 iter: 22 21:36:28 -5.93 -3.93 -531.395851 2 1 iter: 23 21:37:27 -6.11 -3.86 -531.396365 2 1 iter: 24 21:38:27 -6.27 -4.08 -531.396160 2 1 iter: 25 21:39:26 -6.44 -4.10 -531.396688 2 1 iter: 26 21:40:26 -6.06 -3.92 -531.397223 2 1 iter: 27 21:41:25 -6.42 -4.32 -531.397001 2 1 iter: 28 21:42:25 -6.67 -4.26 -531.395998 2 1 iter: 29 21:43:24 -6.79 -4.11 -531.396892 2 1 iter: 30 21:44:24 -7.34 -4.46 -531.396658 2 1 iter: 31 21:45:23 -7.37 -4.61 -531.396830 2 1 iter: 32 21:46:23 -7.36 -4.60 -531.396660 2 1 iter: 33 21:47:22 -7.60 -4.62 -531.396675 2 1 Converged after 33 iterations. Dipole moment: (-58.861592, -45.484226, -0.099021) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +426.396979 Potential: -586.731893 External: +0.000000 XC: -394.520805 Entropy (-ST): -1.622812 Local: +24.270450 -------------------------- Free energy: -532.208081 Extrapolated: -531.396675 Dipole-layer corrected work functions: 5.683255, 5.983677 eV Fermi level: -5.83347 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.95264 0.51136 0 332 -5.91695 0.46491 0 333 -5.80113 0.27990 0 334 -5.76476 0.22313 1 331 -5.92382 0.47445 1 332 -5.84020 0.34456 1 333 -5.82102 0.31262 1 334 -5.76656 0.22580 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00038 -0.02129 -0.30485 1 O -0.00016 -0.01387 0.54625 2 O -0.45238 0.00280 -0.66084 3 O 0.45192 0.00276 -0.66109 4 O -0.00316 0.23271 0.00692 5 O 0.00835 0.02736 0.37072 6 O 0.00401 0.00838 -0.05242 7 O -0.00250 0.00991 -0.04696 8 O -0.00819 -0.33291 0.16631 9 O -0.00944 0.09663 0.28620 10 O 0.02503 0.02701 0.01888 11 O -0.03592 0.03428 0.01016 12 O 0.00400 0.05054 -0.65032 13 O -0.22463 1.33202 0.65061 14 O 0.00030 -0.01362 -0.35526 15 O -0.00148 0.01036 0.49702 16 O -0.45049 -0.00174 -0.66618 17 O 0.45021 -0.00167 -0.66666 18 O -0.01071 -0.20773 0.09801 19 O 0.00873 -0.04234 0.44137 20 O -0.02573 -0.00684 -0.05548 21 O 0.02653 -0.00884 -0.04993 22 O -0.00623 -0.17764 -0.55261 23 O 0.00048 0.02807 1.14664 24 O 0.16806 0.04083 -0.00458 25 O -0.16782 0.02592 -0.00546 26 O 0.01931 0.40202 0.52022 27 O -0.92738 -0.70601 0.66610 28 O 0.95829 -0.69041 0.76129 29 O 0.00020 0.02822 -0.35949 30 O 0.00006 0.00400 0.44357 31 O -0.45517 -0.00142 -0.66156 32 O 0.45478 -0.00153 -0.66168 33 O -0.00264 -0.00592 0.08718 34 O 0.01048 -0.02252 0.34111 35 O -0.01798 -0.00743 -0.03385 36 O 0.01830 -0.00710 -0.03120 37 O -0.02185 0.14718 0.17053 38 O 0.01114 -0.06847 1.73775 39 O 0.08005 -0.07740 -0.01712 40 O -0.08520 -0.07613 -0.02413 41 O -0.01017 -0.25986 -0.89571 42 O 0.07353 -0.37294 0.40239 43 O -0.06738 -0.31290 0.42881 44 O -0.00013 0.00301 1.42996 45 O -0.00010 0.00527 1.41505 46 O -0.00028 -0.00617 1.41524 47 Ru 0.00031 -0.00303 1.62632 48 Ru 0.00114 0.00116 -2.41678 49 Ru -0.00017 0.04508 0.13890 50 Ru -0.00470 0.04841 -0.29522 51 Ru -0.00590 0.01609 0.11956 52 Ru -0.00571 -0.48669 -0.48737 53 Ru 0.03219 -0.10661 -0.07164 54 Ru 0.00029 0.07220 -0.44790 55 Ru 0.00027 0.00308 1.64394 56 Ru 0.00099 0.01348 -2.36957 57 Ru 0.00572 -0.02806 0.28661 58 Ru -0.00445 -0.06617 -0.30515 59 Ru 0.00203 -0.09771 -0.00123 60 Ru 0.00400 0.24161 -1.20626 61 Ru 0.00033 -0.00043 1.64666 62 Ru 0.00078 -0.01415 -2.38946 63 Ru 0.00013 -0.03366 0.28241 64 Ru -0.00324 0.02110 -0.32410 65 Ru -0.00787 0.04543 0.02613 66 Ru -0.00752 0.17382 -0.77210 67 Ru 0.00727 0.71002 -0.20541 68 O 0.02575 -0.18805 -0.20574 69 O 0.27429 1.32027 0.66641 70 Ti 0.00442 -0.02650 -1.78492 71 Ti 0.02300 -0.19968 -2.57862 72 Ti 0.02593 -0.67204 1.70651 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198699 0.004869 20.159533 ( 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 -0.003741 -0.020239 23.391029 ( 0.0000, 0.0000, 0.0000) 9 O 3.206072 -0.026404 22.724215 ( 0.0000, 0.0000, 0.0000) 10 O 1.251481 1.543209 21.423520 ( 0.0000, 0.0000, 0.0000) 11 O 5.148100 1.542606 21.421264 ( 0.0000, 0.0000, 0.0000) 12 O -0.002835 -0.035419 25.750722 ( 0.0000, 0.0000, 0.0000) 13 O 4.407292 1.529237 24.639247 ( 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 3.200416 3.101780 20.170894 ( 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 -0.009402 3.052721 23.371767 ( 0.0000, 0.0000, 0.0000) 23 O 3.201944 3.107308 22.727558 ( 0.0000, 0.0000, 0.0000) 24 O 1.239940 4.650114 21.426930 ( 0.0000, 0.0000, 0.0000) 25 O 5.157202 4.651329 21.424311 ( 0.0000, 0.0000, 0.0000) 26 O -0.001377 3.131060 25.804410 ( 0.0000, 0.0000, 0.0000) 27 O 4.426503 4.727801 24.634638 ( 0.0000, 0.0000, 0.0000) 28 O 1.957047 4.723069 24.600205 ( 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 3.198152 6.210608 20.164570 ( 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 -0.007321 6.263331 23.372973 ( 0.0000, 0.0000, 0.0000) 38 O 3.200121 6.226707 22.608174 ( 0.0000, 0.0000, 0.0000) 39 O 1.241562 7.775003 21.407598 ( 0.0000, 0.0000, 0.0000) 40 O 5.157574 7.774862 21.405165 ( 0.0000, 0.0000, 0.0000) 41 O 0.012315 6.191056 25.998129 ( 0.0000, 0.0000, 0.0000) 42 O 4.410723 7.711379 24.733293 ( 0.0000, 0.0000, 0.0000) 43 O 1.974796 7.712319 24.708144 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002269 -0.001480 21.441894 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200961 1.521589 21.446659 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190573 -0.019335 24.908972 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005782 1.536816 24.687476 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000700 3.089274 21.441310 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199213 4.643961 21.397933 ( 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 0.001076 6.217736 21.414058 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200307 7.813825 21.411644 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003907 7.708976 24.751852 ( 0.0000, 0.0000, 0.0000) 68 O 3.174360 0.061920 26.613273 ( 0.0000, 0.0000, 0.0000) 69 O 1.976788 1.529956 24.624234 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194260 6.219061 24.466061 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192375 3.133178 24.574429 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002710 4.725243 24.820787 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:49:36 -1.55 +inf -536.691097 29 1 iter: 2 21:50:36 -0.44 -1.80 -807.592189 37 1 iter: 3 21:51:35 -1.16 -0.96 -540.775670 35 1 iter: 4 21:52:35 -1.49 -1.69 -532.615944 4 1 iter: 5 21:53:34 -2.07 -2.14 -532.148494 4 1 iter: 6 21:54:34 -2.62 -2.48 -532.030014 4 1 iter: 7 21:55:33 -2.87 -2.56 -531.984109 3 1 iter: 8 21:56:32 -3.15 -2.57 -532.069566 3 1 iter: 9 21:57:32 -3.49 -2.36 -531.925420 3 1 iter: 10 21:58:31 -3.38 -2.56 -531.838475 3 1 iter: 11 21:59:31 -3.43 -2.94 -531.836310 3 1 iter: 12 22:00:31 -3.96 -3.07 -531.836666 3 1 iter: 13 22:01:30 -4.05 -3.03 -531.836679 3 1 iter: 14 22:02:30 -4.39 -3.28 -531.838303 3 1 iter: 15 22:03:29 -4.45 -3.08 -531.834833 3 1 iter: 16 22:04:28 -4.65 -3.38 -531.836290 2 1 iter: 17 22:05:28 -4.72 -3.24 -531.837045 3 1 iter: 18 22:06:27 -5.12 -3.60 -531.834038 3 1 iter: 19 22:07:26 -5.34 -3.57 -531.836151 3 1 iter: 20 22:08:26 -5.52 -3.81 -531.834872 2 1 iter: 21 22:09:25 -5.92 -4.04 -531.834849 2 1 iter: 22 22:10:25 -6.17 -3.96 -531.835193 2 1 iter: 23 22:11:24 -6.20 -4.13 -531.835855 2 1 iter: 24 22:12:24 -6.50 -4.08 -531.835105 2 1 iter: 25 22:13:23 -6.54 -4.22 -531.835421 2 1 iter: 26 22:14:23 -6.59 -4.43 -531.835771 2 1 iter: 27 22:15:22 -6.98 -4.37 -531.835382 2 1 iter: 28 22:16:22 -7.31 -4.60 -531.835618 2 1 iter: 29 22:17:21 -7.53 -4.77 -531.835459 2 1 Converged after 29 iterations. Dipole moment: (-58.851439, -45.249873, -0.123706) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.623453 Potential: -589.666774 External: +0.000000 XC: -395.261716 Entropy (-ST): -1.597440 Local: +24.268298 -------------------------- Free energy: -532.634179 Extrapolated: -531.835459 Dipole-layer corrected work functions: 5.683087, 6.058402 eV Fermi level: -5.87074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.98650 0.50726 0 332 -5.95661 0.46826 0 333 -5.84916 0.29749 0 334 -5.79924 0.21899 1 331 -5.96374 0.47804 1 332 -5.87711 0.34394 1 333 -5.85660 0.30980 1 334 -5.80213 0.22326 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00036 -0.02158 -0.30426 1 O -0.00011 -0.01164 0.54586 2 O -0.45098 0.00324 -0.66147 3 O 0.45055 0.00320 -0.66171 4 O -0.00293 0.15898 -0.06987 5 O 0.00834 0.02989 0.37909 6 O 0.00464 0.01037 -0.04621 7 O -0.00325 0.01188 -0.04098 8 O -0.01170 -0.28410 0.15191 9 O -0.01021 0.07406 0.20190 10 O 0.02134 0.00180 0.00645 11 O -0.02940 0.00653 -0.00248 12 O 0.01157 0.14443 -0.50899 13 O -0.07259 0.92104 0.58426 14 O 0.00028 -0.01713 -0.35654 15 O -0.00140 0.00954 0.48249 16 O -0.44864 -0.00135 -0.66751 17 O 0.44834 -0.00128 -0.66798 18 O -0.01074 -0.17682 0.03972 19 O 0.00908 -0.04789 0.43094 20 O -0.02611 -0.00868 -0.04429 21 O 0.02683 -0.01057 -0.03900 22 O -0.00827 -0.22881 -0.41029 23 O 0.00063 0.02357 0.29038 24 O 0.14251 0.03790 -0.05121 25 O -0.14293 0.02865 -0.05012 26 O 0.01334 0.22598 0.44928 27 O -0.53054 -0.59794 0.62876 28 O 0.52951 -0.56814 0.67437 29 O 0.00022 0.03116 -0.36040 30 O 0.00003 0.00143 0.43962 31 O -0.45333 -0.00214 -0.66271 32 O 0.45294 -0.00224 -0.66283 33 O -0.00182 0.00779 -0.00096 34 O 0.01031 -0.02524 0.34005 35 O -0.01574 -0.00699 -0.02132 36 O 0.01607 -0.00665 -0.01870 37 O -0.01673 0.18232 0.11720 38 O 0.01819 -0.01312 0.82549 39 O 0.07654 -0.06162 -0.03600 40 O -0.07809 -0.05983 -0.04553 41 O -0.05345 -0.11604 -0.70172 42 O 0.07086 -0.18036 0.37369 43 O -0.05332 -0.14644 0.41313 44 O -0.00014 0.00253 1.42640 45 O -0.00011 0.00588 1.41271 46 O -0.00029 -0.00688 1.41199 47 Ru 0.00030 -0.00307 1.62360 48 Ru 0.00108 -0.00149 -2.40681 49 Ru -0.00024 0.05463 0.07151 50 Ru -0.00460 0.04832 -0.29338 51 Ru -0.00600 -0.03347 0.09808 52 Ru -0.00790 -0.29889 -0.31015 53 Ru 0.02552 0.01179 -0.01578 54 Ru 0.00447 0.32308 -0.30703 55 Ru 0.00026 0.00270 1.64257 56 Ru 0.00101 0.01258 -2.35698 57 Ru 0.00535 -0.03482 0.25734 58 Ru -0.00434 -0.06298 -0.31326 59 Ru 0.00109 -0.00354 0.02211 60 Ru 0.00123 0.17952 -0.75282 61 Ru 0.00034 0.00014 1.64600 62 Ru 0.00078 -0.00994 -2.38314 63 Ru 0.00009 -0.03379 0.22987 64 Ru -0.00319 0.02151 -0.32500 65 Ru -0.00701 0.01051 0.19763 66 Ru -0.00656 0.05524 -0.37337 67 Ru 0.00597 0.25451 -0.24689 68 O 0.02987 -0.17904 -0.26791 69 O 0.08573 0.94979 0.62773 70 Ti 0.01071 -0.28995 -1.11574 71 Ti 0.00520 0.14707 -1.83573 72 Ti 0.01818 -0.54487 1.53393 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198635 0.008346 20.158646 ( 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 -0.003973 -0.026208 23.394138 ( 0.0000, 0.0000, 0.0000) 9 O 3.205851 -0.024782 22.728718 ( 0.0000, 0.0000, 0.0000) 10 O 1.251883 1.543365 21.423730 ( 0.0000, 0.0000, 0.0000) 11 O 5.147520 1.542870 21.421293 ( 0.0000, 0.0000, 0.0000) 12 O -0.002620 -0.032930 25.739859 ( 0.0000, 0.0000, 0.0000) 13 O 4.404900 1.549680 24.651403 ( 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 3.200189 3.098089 20.172005 ( 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 -0.009575 3.048382 23.362785 ( 0.0000, 0.0000, 0.0000) 23 O 3.201935 3.107813 22.736983 ( 0.0000, 0.0000, 0.0000) 24 O 1.242947 4.650890 21.426151 ( 0.0000, 0.0000, 0.0000) 25 O 5.154194 4.651894 21.423545 ( 0.0000, 0.0000, 0.0000) 26 O -0.001065 3.136477 25.813982 ( 0.0000, 0.0000, 0.0000) 27 O 4.413677 4.715175 24.647638 ( 0.0000, 0.0000, 0.0000) 28 O 1.969901 4.711047 24.614242 ( 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 3.198110 6.210696 20.164976 ( 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 -0.007682 6.266786 23.375571 ( 0.0000, 0.0000, 0.0000) 38 O 3.200471 6.226069 22.629256 ( 0.0000, 0.0000, 0.0000) 39 O 1.243102 7.773661 21.407003 ( 0.0000, 0.0000, 0.0000) 40 O 5.155989 7.773553 21.404389 ( 0.0000, 0.0000, 0.0000) 41 O 0.011345 6.187984 25.983347 ( 0.0000, 0.0000, 0.0000) 42 O 4.411939 7.706820 24.741013 ( 0.0000, 0.0000, 0.0000) 43 O 1.973840 7.708452 24.716633 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002148 -0.001912 21.443999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200811 1.514460 21.439348 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191161 -0.019701 24.906696 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005706 1.541543 24.680497 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000724 3.088696 21.441497 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199248 4.647824 21.380203 ( 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 0.000930 6.218181 21.417107 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200175 7.815939 21.401857 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003768 7.716808 24.746991 ( 0.0000, 0.0000, 0.0000) 68 O 3.174941 0.058327 26.609866 ( 0.0000, 0.0000, 0.0000) 69 O 1.979441 1.550899 24.637223 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194446 6.214575 24.441087 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192513 3.134649 24.534457 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002302 4.713740 24.852881 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:19:34 -1.55 +inf -536.760890 36 1 iter: 2 22:20:34 -0.55 -1.81 -795.114677 36 1 iter: 3 22:21:34 -1.17 -0.97 -540.572445 36 1 iter: 4 22:22:33 -1.50 -1.70 -532.830648 4 1 iter: 5 22:23:33 -2.09 -2.16 -532.410898 4 1 iter: 6 22:24:33 -2.62 -2.49 -532.307437 4 1 iter: 7 22:25:32 -2.92 -2.56 -532.260586 3 1 iter: 8 22:26:32 -3.21 -2.59 -532.291410 3 1 iter: 9 22:27:32 -3.56 -2.43 -532.191097 3 1 iter: 10 22:28:32 -3.43 -2.61 -532.122960 3 1 iter: 11 22:29:31 -3.49 -2.98 -532.123591 3 1 iter: 12 22:30:31 -4.01 -3.05 -532.123888 3 1 iter: 13 22:31:31 -4.10 -3.01 -532.121594 3 1 iter: 14 22:32:31 -4.45 -3.29 -532.122772 3 1 iter: 15 22:33:31 -4.48 -3.16 -532.120539 3 1 iter: 16 22:34:30 -4.62 -3.45 -532.121609 2 1 iter: 17 22:35:30 -4.77 -3.35 -532.122904 3 1 iter: 18 22:36:30 -5.33 -3.61 -532.120046 3 1 iter: 19 22:37:30 -5.49 -3.78 -532.121839 3 1 iter: 20 22:38:30 -5.56 -3.81 -532.120964 2 1 iter: 21 22:39:29 -5.96 -4.06 -532.120670 2 1 iter: 22 22:40:29 -6.33 -4.05 -532.120739 2 1 iter: 23 22:41:28 -6.46 -4.05 -532.121391 2 1 iter: 24 22:42:28 -6.68 -4.02 -532.120978 2 1 iter: 25 22:43:28 -6.51 -4.28 -532.121318 2 1 iter: 26 22:44:27 -6.69 -4.33 -532.121011 2 1 iter: 27 22:45:27 -6.90 -4.54 -532.121386 2 1 iter: 28 22:46:26 -7.15 -4.36 -532.121054 2 1 iter: 29 22:47:26 -7.45 -4.65 -532.121161 1 1 Converged after 29 iterations. Dipole moment: (-58.795596, -45.091002, -0.145320) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +433.680888 Potential: -593.144046 External: +0.000000 XC: -396.148724 Entropy (-ST): -1.573775 Local: +24.277609 -------------------------- Free energy: -532.908049 Extrapolated: -532.121161 Dipole-layer corrected work functions: 5.682806, 6.123696 eV Fermi level: -5.90325 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.01265 0.49943 0 332 -5.99079 0.47058 0 333 -5.89135 0.31352 0 334 -5.82996 0.21637 1 331 -5.99794 0.48033 1 332 -5.90929 0.34339 1 333 -5.88746 0.30708 1 334 -5.83309 0.22097 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00033 -0.02156 -0.30457 1 O -0.00008 -0.00954 0.54318 2 O -0.45146 0.00358 -0.66192 3 O 0.45105 0.00352 -0.66214 4 O -0.00329 0.06874 -0.11745 5 O 0.00848 0.03087 0.38768 6 O 0.00616 0.01229 -0.04439 7 O -0.00491 0.01375 -0.03943 8 O -0.01009 -0.17492 0.09870 9 O -0.01481 0.04683 0.14006 10 O 0.00165 -0.02236 -0.00025 11 O -0.00835 -0.01974 -0.00902 12 O 0.00994 0.23297 -0.37733 13 O 0.04324 0.56465 0.57525 14 O 0.00026 -0.02019 -0.35910 15 O -0.00131 0.00810 0.46742 16 O -0.44857 -0.00100 -0.66828 17 O 0.44825 -0.00094 -0.66874 18 O -0.01183 -0.14380 -0.02442 19 O 0.00947 -0.05127 0.42333 20 O -0.02630 -0.01055 -0.03552 21 O 0.02690 -0.01228 -0.03056 22 O 0.00241 -0.22408 -0.24007 23 O 0.00519 0.02389 -0.62926 24 O 0.10038 0.02958 -0.07647 25 O -0.10142 0.02623 -0.07525 26 O 0.00817 0.01570 0.47851 27 O -0.08673 -0.43134 0.55524 28 O 0.11910 -0.40003 0.57741 29 O 0.00026 0.03328 -0.36142 30 O -0.00001 -0.00109 0.43372 31 O -0.45321 -0.00268 -0.66332 32 O 0.45284 -0.00276 -0.66341 33 O -0.00131 0.04534 -0.09562 34 O 0.01007 -0.02926 0.35497 35 O -0.01351 -0.00673 -0.01312 36 O 0.01386 -0.00640 -0.01057 37 O -0.01197 0.17557 0.07079 38 O 0.02245 -0.00795 -0.08809 39 O 0.06220 -0.04412 -0.03722 40 O -0.05967 -0.04171 -0.04891 41 O -0.05721 0.01275 -0.45903 42 O 0.03360 -0.03005 0.28813 43 O -0.00588 -0.04556 0.35507 44 O -0.00014 0.00252 1.42663 45 O -0.00013 0.00616 1.41532 46 O -0.00030 -0.00759 1.41281 47 Ru 0.00030 -0.00306 1.62448 48 Ru 0.00102 -0.00382 -2.40100 49 Ru -0.00026 0.06295 0.00729 50 Ru -0.00447 0.04686 -0.29105 51 Ru -0.00610 -0.06830 0.07183 52 Ru -0.00850 -0.15417 -0.20321 53 Ru 0.01739 0.11344 0.03360 54 Ru 0.00317 0.36386 -0.19468 55 Ru 0.00025 0.00219 1.64448 56 Ru 0.00104 0.01281 -2.35057 57 Ru 0.00492 -0.04321 0.23028 58 Ru -0.00416 -0.05483 -0.31786 59 Ru -0.00025 0.05559 0.00325 60 Ru -0.00147 0.09493 -0.41316 61 Ru 0.00033 0.00082 1.64801 62 Ru 0.00076 -0.00698 -2.38268 63 Ru 0.00007 -0.03068 0.17803 64 Ru -0.00315 0.01868 -0.32185 65 Ru -0.00544 -0.00710 0.28699 66 Ru -0.00509 0.00734 -0.11455 67 Ru 0.00263 0.00634 -0.27527 68 O 0.02840 -0.15973 -0.29569 69 O -0.06598 0.54760 0.51263 70 Ti 0.00967 -0.38007 -0.31254 71 Ti 0.01972 0.22992 -0.85020 72 Ti 0.00154 -0.34704 1.14366 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198534 0.011463 20.156426 ( 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 -0.004270 -0.032499 23.397481 ( 0.0000, 0.0000, 0.0000) 9 O 3.205430 -0.023011 22.733954 ( 0.0000, 0.0000, 0.0000) 10 O 1.252035 1.543090 21.423901 ( 0.0000, 0.0000, 0.0000) 11 O 5.147137 1.542708 21.421208 ( 0.0000, 0.0000, 0.0000) 12 O -0.002349 -0.027507 25.726926 ( 0.0000, 0.0000, 0.0000) 13 O 4.403796 1.571806 24.668799 ( 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 3.199837 3.093456 20.172276 ( 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 -0.009592 3.042279 23.353386 ( 0.0000, 0.0000, 0.0000) 23 O 3.202018 3.108554 22.731393 ( 0.0000, 0.0000, 0.0000) 24 O 1.246396 4.651829 21.424528 ( 0.0000, 0.0000, 0.0000) 25 O 5.150732 4.652654 21.421940 ( 0.0000, 0.0000, 0.0000) 26 O -0.000720 3.139902 25.828499 ( 0.0000, 0.0000, 0.0000) 27 O 4.404397 4.700470 24.664841 ( 0.0000, 0.0000, 0.0000) 28 O 1.979958 4.697241 24.632463 ( 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 3.198058 6.211622 20.163594 ( 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 -0.008103 6.271583 23.378359 ( 0.0000, 0.0000, 0.0000) 38 O 3.201064 6.225199 22.640728 ( 0.0000, 0.0000, 0.0000) 39 O 1.245014 7.772087 21.406142 ( 0.0000, 0.0000, 0.0000) 40 O 5.154100 7.772040 21.403222 ( 0.0000, 0.0000, 0.0000) 41 O 0.009892 6.186205 25.967146 ( 0.0000, 0.0000, 0.0000) 42 O 4.412862 7.703325 24.750324 ( 0.0000, 0.0000, 0.0000) 43 O 1.973497 7.704894 24.727639 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001970 -0.003243 21.446490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200584 1.507118 21.430935 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191843 -0.018143 24.904228 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005627 1.548944 24.672724 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000731 3.089049 21.441319 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199242 4.651613 21.361533 ( 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 0.000754 6.218480 21.423266 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200016 7.818110 21.392944 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003638 7.723205 24.739396 ( 0.0000, 0.0000, 0.0000) 68 O 3.175744 0.053564 26.604616 ( 0.0000, 0.0000, 0.0000) 69 O 1.980160 1.572732 24.653514 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194686 6.206408 24.421935 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193035 3.138269 24.497541 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002065 4.701332 24.890907 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:49:37 -1.53 +inf -535.700883 4 1 iter: 2 22:50:37 -0.71 -1.87 -737.312305 37 1 iter: 3 22:51:36 -1.27 -1.00 -537.562738 35 1 iter: 4 22:52:36 -1.64 -1.77 -532.754242 4 1 iter: 5 22:53:35 -2.20 -2.28 -532.542395 4 1 iter: 6 22:54:35 -2.76 -2.58 -532.492791 4 1 iter: 7 22:55:34 -3.14 -2.54 -532.392833 3 1 iter: 8 22:56:33 -3.34 -2.74 -532.378643 3 1 iter: 9 22:57:33 -3.81 -2.59 -532.329028 3 1 iter: 10 22:58:32 -3.52 -2.82 -532.300198 3 1 iter: 11 22:59:32 -3.77 -2.99 -532.336212 3 1 iter: 12 23:00:31 -3.95 -2.71 -532.302536 3 1 iter: 13 23:01:31 -4.08 -3.04 -532.303477 3 1 iter: 14 23:02:31 -4.52 -3.28 -532.301869 3 1 iter: 15 23:03:30 -4.53 -3.16 -532.300558 2 1 iter: 16 23:04:30 -4.68 -3.50 -532.299464 3 1 iter: 17 23:05:29 -4.87 -3.49 -532.300010 2 1 iter: 18 23:06:29 -5.04 -3.50 -532.300466 2 1 iter: 19 23:07:28 -5.28 -3.61 -532.302832 3 1 iter: 20 23:08:28 -5.80 -3.65 -532.300295 3 1 iter: 21 23:09:27 -6.06 -3.95 -532.300653 2 1 iter: 22 23:10:26 -6.06 -3.98 -532.300506 2 1 iter: 23 23:11:26 -6.25 -4.00 -532.300335 2 1 iter: 24 23:12:25 -6.57 -4.18 -532.300573 2 1 iter: 25 23:13:24 -6.46 -4.07 -532.301172 2 1 iter: 26 23:14:24 -6.38 -4.16 -532.299661 3 1 iter: 27 23:15:23 -6.36 -4.17 -532.300389 2 1 iter: 28 23:16:23 -6.53 -4.61 -532.300436 2 1 iter: 29 23:17:22 -7.03 -4.57 -532.300365 2 1 iter: 30 23:18:22 -7.38 -4.71 -532.300447 2 1 iter: 31 23:19:21 -7.47 -4.53 -532.300511 2 1 Converged after 31 iterations. Dipole moment: (-58.708997, -45.125158, -0.162673) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +438.313687 Potential: -597.080373 External: +0.000000 XC: -397.046030 Entropy (-ST): -1.552241 Local: +24.288325 -------------------------- Free energy: -533.076631 Extrapolated: -532.300511 Dipole-layer corrected work functions: 5.682665, 6.176202 eV Fermi level: -5.92943 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.03197 0.49068 0 332 -6.01773 0.47163 0 333 -5.92470 0.32544 0 334 -5.85506 0.21479 1 331 -6.02486 0.48132 1 332 -5.93532 0.34315 1 333 -5.91124 0.30309 1 334 -5.85694 0.21754 Gap: 0.011 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 -0.02098 -0.30482 1 O -0.00007 -0.00772 0.54132 2 O -0.45173 0.00356 -0.66284 3 O 0.45135 0.00350 -0.66302 4 O -0.00328 -0.02202 -0.15257 5 O 0.00867 0.02928 0.39981 6 O 0.00983 0.01338 -0.04599 7 O -0.00880 0.01471 -0.04151 8 O -0.00695 -0.03212 0.01170 9 O -0.02126 0.02778 0.10042 10 O -0.02726 -0.04470 -0.01021 11 O 0.02057 -0.04373 -0.01754 12 O -0.00196 0.24810 -0.21188 13 O 0.16893 0.22884 0.43649 14 O 0.00024 -0.02270 -0.36258 15 O -0.00115 0.00710 0.45421 16 O -0.44809 -0.00077 -0.66920 17 O 0.44777 -0.00071 -0.66962 18 O -0.01324 -0.11276 -0.10276 19 O 0.00975 -0.05372 0.41659 20 O -0.02484 -0.01270 -0.02829 21 O 0.02530 -0.01422 -0.02379 22 O 0.01063 -0.20401 -0.05021 23 O 0.00780 0.01907 -1.27555 24 O 0.03968 0.02081 -0.08657 25 O -0.03919 0.02138 -0.08770 26 O 0.01080 -0.23134 0.57253 27 O 0.18134 -0.25187 0.43564 28 O -0.18300 -0.25351 0.46454 29 O 0.00029 0.03409 -0.36216 30 O -0.00009 -0.00412 0.42795 31 O -0.45275 -0.00273 -0.66421 32 O 0.45238 -0.00278 -0.66427 33 O -0.00124 0.09168 -0.17496 34 O 0.00990 -0.03325 0.38459 35 O -0.00905 -0.00573 -0.01014 36 O 0.00940 -0.00545 -0.00765 37 O -0.00734 0.15974 0.01063 38 O 0.01611 0.01552 -0.70016 39 O 0.04168 -0.02729 -0.02852 40 O -0.03563 -0.02226 -0.04099 41 O -0.03839 0.18622 -0.09396 42 O -0.01506 0.04874 0.21062 43 O 0.05145 0.00546 0.27211 44 O -0.00014 0.00323 1.42264 45 O -0.00016 0.00555 1.41292 46 O -0.00031 -0.00793 1.40884 47 Ru 0.00031 -0.00278 1.62275 48 Ru 0.00094 -0.00475 -2.39476 49 Ru -0.00024 0.07020 -0.06356 50 Ru -0.00427 0.04347 -0.28692 51 Ru -0.00514 -0.08852 0.02838 52 Ru -0.00837 -0.02199 -0.10706 53 Ru 0.00317 0.17588 0.03641 54 Ru 0.00276 0.32013 -0.05741 55 Ru 0.00025 0.00126 1.64397 56 Ru 0.00106 0.01333 -2.34333 57 Ru 0.00421 -0.05684 0.19660 58 Ru -0.00388 -0.03972 -0.31731 59 Ru -0.00150 0.08155 -0.03285 60 Ru -0.00230 -0.00211 -0.10162 61 Ru 0.00033 0.00164 1.64705 62 Ru 0.00076 -0.00546 -2.38218 63 Ru 0.00013 -0.02066 0.11612 64 Ru -0.00309 0.01131 -0.31196 65 Ru -0.00299 -0.01034 0.30077 66 Ru -0.00265 -0.02236 0.07146 67 Ru 0.00059 -0.12819 -0.26009 68 O 0.02266 -0.12517 -0.24346 69 O -0.13250 0.25686 0.45950 70 Ti 0.01114 -0.36502 0.33803 71 Ti 0.02158 0.21176 -0.03059 72 Ti -0.00210 -0.24777 0.60884 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198402 0.013422 20.152624 ( 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 -0.004589 -0.037448 23.399880 ( 0.0000, 0.0000, 0.0000) 9 O 3.204732 -0.021150 22.739845 ( 0.0000, 0.0000, 0.0000) 10 O 1.251574 1.542195 21.423891 ( 0.0000, 0.0000, 0.0000) 11 O 5.147298 1.541922 21.420893 ( 0.0000, 0.0000, 0.0000) 12 O -0.002257 -0.019899 25.713793 ( 0.0000, 0.0000, 0.0000) 13 O 4.405347 1.592874 24.688566 ( 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 3.199344 3.088104 20.170794 ( 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 -0.009418 3.034690 23.345503 ( 0.0000, 0.0000, 0.0000) 23 O 3.202194 3.109419 22.708325 ( 0.0000, 0.0000, 0.0000) 24 O 1.249522 4.652859 21.422119 ( 0.0000, 0.0000, 0.0000) 25 O 5.147621 4.653543 21.419506 ( 0.0000, 0.0000, 0.0000) 26 O -0.000220 3.138607 25.849649 ( 0.0000, 0.0000, 0.0000) 27 O 4.398883 4.685375 24.684680 ( 0.0000, 0.0000, 0.0000) 28 O 1.985798 4.682598 24.653756 ( 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 3.197993 6.213919 20.159870 ( 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 -0.008546 6.277546 23.380619 ( 0.0000, 0.0000, 0.0000) 38 O 3.201708 6.224608 22.640750 ( 0.0000, 0.0000, 0.0000) 39 O 1.247056 7.770422 21.405190 ( 0.0000, 0.0000, 0.0000) 40 O 5.152171 7.770514 21.401847 ( 0.0000, 0.0000, 0.0000) 41 O 0.008394 6.187918 25.954258 ( 0.0000, 0.0000, 0.0000) 42 O 4.412979 7.700735 24.760716 ( 0.0000, 0.0000, 0.0000) 43 O 1.974357 7.701548 24.740176 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001758 -0.005501 21.448758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200287 1.500666 21.422226 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192407 -0.014536 24.901358 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005534 1.557910 24.665748 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000711 3.090203 21.440290 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199212 4.654324 21.344522 ( 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 0.000578 6.218759 21.431854 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199862 7.820151 21.385854 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003518 7.728101 24.729708 ( 0.0000, 0.0000, 0.0000) 68 O 3.176672 0.048087 26.598584 ( 0.0000, 0.0000, 0.0000) 69 O 1.979366 1.594339 24.673558 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195035 6.195793 24.412336 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193784 3.142816 24.468622 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001861 4.687517 24.928445 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:21:32 -1.58 +inf -533.616841 4 1 iter: 2 23:22:32 -1.33 -2.09 -606.033336 37 1 iter: 3 23:23:32 -1.61 -1.23 -532.606968 36 1 iter: 4 23:24:31 -2.34 -2.51 -532.519080 3 1 iter: 5 23:25:31 -2.93 -2.67 -532.471201 3 1 iter: 6 23:26:30 -3.40 -2.81 -532.460400 3 1 iter: 7 23:27:30 -3.73 -2.98 -532.434875 3 1 iter: 8 23:28:30 -3.77 -3.08 -532.426930 3 1 iter: 9 23:29:29 -3.75 -3.15 -532.425275 3 1 iter: 10 23:30:28 -3.98 -3.28 -532.423727 2 1 iter: 11 23:31:28 -4.22 -3.40 -532.426653 3 1 iter: 12 23:32:27 -4.55 -3.26 -532.423675 3 1 iter: 13 23:33:26 -4.71 -3.20 -532.426010 3 1 iter: 14 23:34:26 -5.15 -3.48 -532.422717 3 1 iter: 15 23:35:25 -5.32 -3.72 -532.423657 2 1 iter: 16 23:36:24 -5.55 -3.83 -532.422688 2 1 iter: 17 23:37:24 -5.94 -3.86 -532.422771 2 1 iter: 18 23:38:23 -6.10 -4.01 -532.422602 2 1 iter: 19 23:39:23 -5.85 -3.89 -532.424283 3 1 iter: 20 23:40:22 -6.17 -3.80 -532.422593 2 1 iter: 21 23:41:22 -6.48 -4.28 -532.423009 2 1 iter: 22 23:42:21 -6.59 -4.33 -532.422591 2 1 iter: 23 23:43:21 -6.68 -4.40 -532.422617 2 1 iter: 24 23:44:20 -6.88 -4.51 -532.422620 2 1 iter: 25 23:45:20 -7.18 -4.43 -532.422868 2 1 iter: 26 23:46:19 -7.43 -4.48 -532.422564 2 1 Converged after 26 iterations. Dipole moment: (-58.623656, -45.390795, -0.174222) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +440.706535 Potential: -599.121766 External: +0.000000 XC: -397.534972 Entropy (-ST): -1.537275 Local: +24.296276 -------------------------- Free energy: -533.191201 Extrapolated: -532.422564 Dipole-layer corrected work functions: 5.682534, 6.211109 eV Fermi level: -5.94682 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.04460 0.48444 0 332 -6.03514 0.47165 0 333 -5.94547 0.33109 0 334 -5.87168 0.21367 1 331 -6.04225 0.48132 1 332 -5.95253 0.34284 1 333 -5.92578 0.29839 1 334 -5.87143 0.21331 Gap: 0.007 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 -0.01965 -0.30363 1 O -0.00005 -0.00630 0.53398 2 O -0.45250 0.00352 -0.66281 3 O 0.45215 0.00347 -0.66294 4 O -0.00267 -0.10493 -0.19105 5 O 0.00888 0.02372 0.40961 6 O 0.01272 0.01318 -0.05006 7 O -0.01199 0.01429 -0.04623 8 O -0.01244 0.11785 -0.09357 9 O -0.02657 0.01197 0.08280 10 O -0.05387 -0.05824 -0.02464 11 O 0.04590 -0.05811 -0.02838 12 O -0.00892 0.25606 -0.11422 13 O 0.15037 0.03425 0.29456 14 O 0.00022 -0.02421 -0.36547 15 O -0.00089 0.00676 0.44123 16 O -0.44809 -0.00084 -0.66884 17 O 0.44778 -0.00079 -0.66920 18 O -0.01237 -0.08809 -0.16897 19 O 0.00986 -0.05584 0.40782 20 O -0.02475 -0.01485 -0.02257 21 O 0.02506 -0.01604 -0.01867 22 O 0.01784 -0.11656 0.14061 23 O 0.00835 0.02090 -1.31888 24 O -0.02654 0.01424 -0.08158 25 O 0.02705 0.01598 -0.08357 26 O 0.00954 -0.39000 0.59085 27 O 0.33573 -0.08624 0.29191 28 O -0.33701 -0.07486 0.34353 29 O 0.00031 0.03293 -0.36168 30 O -0.00012 -0.00736 0.41847 31 O -0.45302 -0.00248 -0.66403 32 O 0.45266 -0.00252 -0.66407 33 O -0.00164 0.13448 -0.20023 34 O 0.00984 -0.03541 0.42726 35 O -0.00499 -0.00396 -0.01259 36 O 0.00528 -0.00376 -0.01028 37 O 0.00209 0.06983 -0.02713 38 O 0.01119 -0.00916 -0.85573 39 O 0.01696 -0.00879 -0.01472 40 O -0.01314 -0.00224 -0.02696 41 O -0.03966 0.24427 0.22171 42 O -0.08172 0.02625 0.11322 43 O 0.10309 0.01513 0.14117 44 O -0.00011 0.00426 1.42718 45 O -0.00018 0.00441 1.41663 46 O -0.00029 -0.00798 1.41169 47 Ru 0.00031 -0.00196 1.62607 48 Ru 0.00081 -0.00236 -2.39266 49 Ru -0.00022 0.07279 -0.13303 50 Ru -0.00385 0.03914 -0.28311 51 Ru -0.00328 -0.08361 -0.02163 52 Ru -0.00674 0.06695 -0.03073 53 Ru 0.00130 0.18687 -0.02019 54 Ru 0.00753 0.20719 0.09648 55 Ru 0.00024 0.00051 1.64852 56 Ru 0.00101 0.01298 -2.34044 57 Ru 0.00317 -0.07492 0.15760 58 Ru -0.00354 -0.01865 -0.31374 59 Ru -0.00222 0.07796 -0.08305 60 Ru -0.00162 -0.06638 0.11518 61 Ru 0.00032 0.00171 1.65093 62 Ru 0.00070 -0.00663 -2.38486 63 Ru 0.00009 -0.00123 0.05152 64 Ru -0.00298 -0.00076 -0.29750 65 Ru 0.00008 -0.01243 0.22335 66 Ru -0.00051 -0.03678 0.18138 67 Ru 0.00072 -0.16996 -0.17080 68 O 0.01138 -0.07223 -0.12773 69 O -0.11365 0.02437 0.31994 70 Ti 0.01090 -0.23192 0.63511 71 Ti 0.00765 0.08251 0.39644 72 Ti -0.00924 -0.07861 0.19817 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198236 0.013281 20.145889 ( 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 -0.005152 -0.039455 23.399967 ( 0.0000, 0.0000, 0.0000) 9 O 3.203596 -0.019183 22.747047 ( 0.0000, 0.0000, 0.0000) 10 O 1.250091 1.540402 21.423413 ( 0.0000, 0.0000, 0.0000) 11 O 5.148343 1.540240 21.420092 ( 0.0000, 0.0000, 0.0000) 12 O -0.002362 -0.008724 25.699423 ( 0.0000, 0.0000, 0.0000) 13 O 4.408265 1.613928 24.711477 ( 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 3.198678 3.081597 20.166413 ( 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 -0.008926 3.026408 23.341027 ( 0.0000, 0.0000, 0.0000) 23 O 3.202484 3.110628 22.668739 ( 0.0000, 0.0000, 0.0000) 24 O 1.251724 4.654052 21.418703 ( 0.0000, 0.0000, 0.0000) 25 O 5.145443 4.654612 21.416025 ( 0.0000, 0.0000, 0.0000) 26 O 0.000423 3.130778 25.879684 ( 0.0000, 0.0000, 0.0000) 27 O 4.398331 4.670163 24.707604 ( 0.0000, 0.0000, 0.0000) 28 O 1.986712 4.668187 24.679212 ( 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 3.197898 6.218521 20.153310 ( 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 -0.008878 6.283508 23.382300 ( 0.0000, 0.0000, 0.0000) 38 O 3.202461 6.223441 22.630056 ( 0.0000, 0.0000, 0.0000) 39 O 1.249125 7.768750 21.404206 ( 0.0000, 0.0000, 0.0000) 40 O 5.150233 7.769088 21.400271 ( 0.0000, 0.0000, 0.0000) 41 O 0.006330 6.193180 25.946983 ( 0.0000, 0.0000, 0.0000) 42 O 4.411225 7.697662 24.771979 ( 0.0000, 0.0000, 0.0000) 43 O 1.977184 7.698008 24.753600 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001516 -0.008774 21.450305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199912 1.495413 21.413253 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193022 -0.008493 24.896950 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005283 1.568078 24.661243 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000655 3.092173 21.437484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199174 4.655692 21.329795 ( 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 0.000429 6.218939 21.442418 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199719 7.821933 21.381238 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003374 7.731497 24.718540 ( 0.0000, 0.0000, 0.0000) 68 O 3.177646 0.042054 26.592471 ( 0.0000, 0.0000, 0.0000) 69 O 1.977716 1.615308 24.697088 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195528 6.183807 24.412481 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194498 3.146509 24.446753 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001832 4.673829 24.966030 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:48:30 -1.56 +inf -533.025518 4 1 iter: 2 23:49:30 -1.72 -2.31 -560.888579 37 1 iter: 3 23:50:30 -2.01 -1.44 -532.791844 35 1 iter: 4 23:51:29 -2.61 -2.36 -532.642048 4 1 iter: 5 23:52:29 -3.47 -2.69 -532.572104 3 1 iter: 6 23:53:28 -3.86 -2.89 -532.545717 3 1 iter: 7 23:54:28 -4.16 -3.04 -532.540285 3 1 iter: 8 23:55:27 -3.96 -3.08 -532.595153 3 1 iter: 9 23:56:26 -4.01 -2.72 -532.534714 3 1 iter: 10 23:57:26 -4.26 -3.21 -532.542063 3 1 iter: 11 23:58:25 -4.44 -3.12 -532.534514 3 1 iter: 12 23:59:25 -4.55 -3.17 -532.530600 2 1 iter: 13 00:00:24 -4.61 -3.51 -532.530720 2 1 iter: 14 00:01:24 -5.05 -3.56 -532.532314 2 1 iter: 15 00:02:23 -5.42 -3.75 -532.530994 2 1 iter: 16 00:03:23 -5.79 -3.76 -532.531157 2 1 iter: 17 00:04:22 -5.46 -3.90 -532.532316 2 1 iter: 18 00:05:22 -6.08 -3.68 -532.531637 2 1 iter: 19 00:06:21 -6.04 -4.04 -532.530597 2 1 iter: 20 00:07:21 -6.46 -4.27 -532.530952 2 1 iter: 21 00:08:21 -6.78 -4.45 -532.530631 2 1 iter: 22 00:09:20 -6.92 -4.40 -532.530718 2 1 iter: 23 00:10:20 -6.75 -4.38 -532.530833 2 1 iter: 24 00:11:19 -7.30 -4.64 -532.530778 2 1 iter: 25 00:12:19 -7.42 -4.64 -532.530814 2 1 Converged after 25 iterations. Dipole moment: (-58.517148, -46.095577, -0.183347) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +440.669186 Potential: -599.176505 External: +0.000000 XC: -397.540576 Entropy (-ST): -1.526744 Local: +24.280454 -------------------------- Free energy: -533.294186 Extrapolated: -532.530814 Dipole-layer corrected work functions: 5.682141, 6.238400 eV Fermi level: -5.96027 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.05450 0.47970 0 332 -6.04846 0.47148 0 333 -5.95872 0.33075 0 334 -5.88517 0.21373 1 331 -6.05558 0.48115 1 332 -5.96644 0.34361 1 333 -5.93640 0.29374 1 334 -5.88098 0.20769 Gap: 0.008 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01691 -0.30206 1 O -0.00004 -0.00558 0.52389 2 O -0.45263 0.00288 -0.66339 3 O 0.45230 0.00285 -0.66347 4 O -0.00188 -0.14825 -0.18711 5 O 0.00934 0.01116 0.40976 6 O 0.01919 0.01123 -0.05919 7 O -0.01884 0.01197 -0.05631 8 O -0.00797 0.19019 -0.17156 9 O -0.03102 0.02121 0.14071 10 O -0.06078 -0.05891 -0.04065 11 O 0.05167 -0.05931 -0.03915 12 O 0.00497 0.17912 0.02513 13 O 0.06557 -0.03936 0.16504 14 O 0.00019 -0.02553 -0.36736 15 O -0.00053 0.00715 0.43098 16 O -0.44755 -0.00069 -0.66884 17 O 0.44726 -0.00065 -0.66913 18 O -0.00925 -0.04173 -0.19387 19 O 0.00961 -0.05629 0.39728 20 O -0.02226 -0.01642 -0.01845 21 O 0.02241 -0.01714 -0.01537 22 O 0.01336 -0.01908 0.27957 23 O 0.01913 0.01420 -0.82870 24 O -0.07881 0.01238 -0.06646 25 O 0.07649 0.01254 -0.06685 26 O 0.00549 -0.43175 0.53529 27 O 0.34101 0.01462 0.19521 28 O -0.32913 0.02343 0.17318 29 O 0.00031 0.02979 -0.36091 30 O -0.00009 -0.00996 0.40900 31 O -0.45282 -0.00193 -0.66428 32 O 0.45248 -0.00195 -0.66429 33 O -0.00087 0.13456 -0.14648 34 O 0.00988 -0.03492 0.46518 35 O 0.00339 -0.00188 -0.02428 36 O -0.00321 -0.00176 -0.02227 37 O 0.00980 -0.00452 -0.04302 38 O 0.00712 -0.06231 -0.52688 39 O -0.00461 0.00802 0.00726 40 O 0.00145 0.01435 -0.00457 41 O -0.03103 0.22278 0.38457 42 O -0.12210 -0.03088 -0.00344 43 O 0.11080 -0.00657 0.03044 44 O -0.00006 0.00478 1.43111 45 O -0.00018 0.00266 1.41675 46 O -0.00024 -0.00665 1.41209 47 Ru 0.00031 -0.00164 1.62630 48 Ru 0.00064 0.00324 -2.39167 49 Ru -0.00013 0.06812 -0.20917 50 Ru -0.00326 0.03105 -0.28036 51 Ru -0.00170 -0.04730 -0.07256 52 Ru -0.00574 0.08775 0.00272 53 Ru -0.00106 0.12475 -0.01327 54 Ru 0.01129 0.07836 0.26933 55 Ru 0.00023 -0.00027 1.65006 56 Ru 0.00087 0.01181 -2.33829 57 Ru 0.00172 -0.09790 0.10422 58 Ru -0.00310 0.01034 -0.30645 59 Ru -0.00281 0.03296 -0.08267 60 Ru -0.00119 -0.06321 0.18360 61 Ru 0.00031 0.00218 1.65174 62 Ru 0.00060 -0.01051 -2.38850 63 Ru -0.00009 0.02870 -0.01838 64 Ru -0.00289 -0.01687 -0.27888 65 Ru 0.00284 -0.00615 0.05785 66 Ru 0.00075 -0.03676 0.20516 67 Ru -0.00069 -0.10795 -0.01062 68 O 0.02289 -0.02258 -0.05424 69 O -0.02378 -0.06775 0.17162 70 Ti 0.01103 -0.00442 0.48951 71 Ti 0.01413 -0.10301 0.32814 72 Ti -0.01665 0.07835 -0.07563 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198080 0.010516 20.137624 ( 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 -0.005681 -0.037544 23.396696 ( 0.0000, 0.0000, 0.0000) 9 O 3.202156 -0.017155 22.755653 ( 0.0000, 0.0000, 0.0000) 10 O 1.247901 1.538045 21.422254 ( 0.0000, 0.0000, 0.0000) 11 O 5.150027 1.537962 21.418742 ( 0.0000, 0.0000, 0.0000) 12 O -0.002230 0.002317 25.689467 ( 0.0000, 0.0000, 0.0000) 13 O 4.410814 1.629834 24.731429 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198026 3.076117 20.159678 ( 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 -0.008369 3.020303 23.342935 ( 0.0000, 0.0000, 0.0000) 23 O 3.203122 3.111760 22.628760 ( 0.0000, 0.0000, 0.0000) 24 O 1.251826 4.655196 21.415060 ( 0.0000, 0.0000, 0.0000) 25 O 5.145296 4.655642 21.412340 ( 0.0000, 0.0000, 0.0000) 26 O 0.000992 3.117477 25.911757 ( 0.0000, 0.0000, 0.0000) 27 O 4.403054 4.658928 24.728353 ( 0.0000, 0.0000, 0.0000) 28 O 1.982598 4.657691 24.700930 ( 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 3.197814 6.224297 20.146285 ( 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 -0.008928 6.287605 23.382873 ( 0.0000, 0.0000, 0.0000) 38 O 3.203143 6.221020 22.616677 ( 0.0000, 0.0000, 0.0000) 39 O 1.250535 7.767669 21.403732 ( 0.0000, 0.0000, 0.0000) 40 O 5.148813 7.768301 21.399139 ( 0.0000, 0.0000, 0.0000) 41 O 0.004277 6.200625 25.948392 ( 0.0000, 0.0000, 0.0000) 42 O 4.407566 7.694133 24.779973 ( 0.0000, 0.0000, 0.0000) 43 O 1.981227 7.694795 24.763956 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001308 -0.011798 21.449975 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199530 1.492627 21.406270 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193482 -0.002302 24.893274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004874 1.576294 24.663325 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000561 3.093824 21.433970 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199128 4.655905 21.321154 ( 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 0.000378 6.219060 21.450274 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199625 7.822842 21.380765 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003282 7.733294 24.710841 ( 0.0000, 0.0000, 0.0000) 68 O 3.178912 0.037265 26.587334 ( 0.0000, 0.0000, 0.0000) 69 O 1.976902 1.630554 24.717457 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196098 6.176211 24.418476 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195377 3.146122 24.433088 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002133 4.665353 24.992903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:14:30 -1.74 +inf -532.777100 2 1 iter: 2 00:15:30 -2.06 -2.43 -545.237181 3 1 iter: 3 00:16:29 -2.43 -1.57 -532.721700 4 1 iter: 4 00:17:29 -3.20 -2.53 -532.657024 3 1 iter: 5 00:18:28 -3.53 -2.70 -532.620076 3 1 iter: 6 00:19:28 -3.76 -2.81 -532.601865 3 1 iter: 7 00:20:27 -4.13 -3.13 -532.595897 3 1 iter: 8 00:21:26 -3.93 -3.12 -532.589870 3 1 iter: 9 00:22:25 -3.99 -3.28 -532.592093 2 1 iter: 10 00:23:25 -4.35 -3.45 -532.589066 3 1 iter: 11 00:24:24 -4.83 -3.63 -532.591789 2 1 iter: 12 00:25:23 -5.30 -3.59 -532.590976 2 1 iter: 13 00:26:22 -5.31 -3.61 -532.591218 3 1 iter: 14 00:27:22 -5.57 -3.60 -532.590662 2 1 iter: 15 00:28:21 -5.95 -3.86 -532.590094 2 1 iter: 16 00:29:21 -5.97 -4.03 -532.589533 2 1 iter: 17 00:30:20 -6.24 -4.18 -532.590589 2 1 iter: 18 00:31:19 -6.21 -4.02 -532.589292 2 1 iter: 19 00:32:18 -6.55 -4.02 -532.589742 2 1 iter: 20 00:33:17 -6.70 -4.41 -532.589986 2 1 iter: 21 00:34:16 -6.95 -4.53 -532.589727 2 1 iter: 22 00:35:16 -7.18 -4.66 -532.589916 2 1 iter: 23 00:36:15 -7.44 -4.74 -532.589834 2 1 Converged after 23 iterations. Dipole moment: (-58.442573, -47.003718, -0.190318) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +438.584641 Potential: -597.509723 External: +0.000000 XC: -397.139324 Entropy (-ST): -1.522683 Local: +24.235912 -------------------------- Free energy: -533.351176 Extrapolated: -532.589834 Dipole-layer corrected work functions: 5.682017, 6.259426 eV Fermi level: -5.97072 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06443 0.47901 0 332 -6.05842 0.47079 0 333 -5.96703 0.32718 0 334 -5.89576 0.21393 1 331 -6.06545 0.48038 1 332 -5.97729 0.34428 1 333 -5.94539 0.29135 1 334 -5.88832 0.20327 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.01374 -0.30059 1 O -0.00005 -0.00464 0.51388 2 O -0.45277 0.00210 -0.66379 3 O 0.45245 0.00208 -0.66381 4 O -0.00149 -0.17315 -0.10505 5 O 0.00989 -0.00312 0.39713 6 O 0.02558 0.00817 -0.06960 7 O -0.02558 0.00852 -0.06764 8 O 0.00804 0.19176 -0.16309 9 O -0.02675 0.05242 0.20647 10 O -0.04014 -0.03329 -0.05434 11 O 0.03017 -0.03434 -0.04814 12 O 0.01797 0.03136 0.07281 13 O -0.03271 -0.11929 0.03069 14 O 0.00020 -0.02574 -0.36732 15 O -0.00017 0.00794 0.42411 16 O -0.44736 -0.00066 -0.66847 17 O 0.44708 -0.00066 -0.66869 18 O -0.00226 0.01931 -0.15518 19 O 0.00911 -0.05683 0.38683 20 O -0.02014 -0.01620 -0.01703 21 O 0.02018 -0.01644 -0.01467 22 O 0.02644 0.06036 0.29872 23 O -0.00602 -0.00041 -0.13010 24 O -0.08740 0.00598 -0.04372 25 O 0.08676 0.00432 -0.04512 26 O 0.00632 -0.29746 0.35486 27 O 0.19422 0.09982 0.03232 28 O -0.20396 0.09180 0.10521 29 O 0.00029 0.02520 -0.35930 30 O -0.00005 -0.01176 0.40327 31 O -0.45297 -0.00116 -0.66444 32 O 0.45266 -0.00116 -0.66443 33 O 0.00061 0.11415 -0.08022 34 O 0.00995 -0.03126 0.49256 35 O 0.01295 -0.00105 -0.04175 36 O -0.01293 -0.00102 -0.04007 37 O 0.01705 -0.07361 -0.00052 38 O -0.00564 -0.09152 -0.03506 39 O -0.01981 0.01848 0.02598 40 O 0.01187 0.02367 0.01729 41 O -0.01914 0.14172 0.40679 42 O -0.10625 -0.07479 -0.09413 43 O 0.09725 -0.07378 -0.06348 44 O -0.00001 0.00499 1.43555 45 O -0.00018 0.00088 1.41571 46 O -0.00019 -0.00450 1.41231 47 Ru 0.00031 -0.00108 1.62754 48 Ru 0.00049 0.01071 -2.39758 49 Ru 0.00007 0.05517 -0.27825 50 Ru -0.00265 0.02280 -0.28217 51 Ru -0.00169 -0.00240 -0.09472 52 Ru -0.00493 0.01130 -0.03222 53 Ru -0.00405 0.03142 -0.03885 54 Ru 0.01713 0.03359 0.37510 55 Ru 0.00022 -0.00138 1.65218 56 Ru 0.00072 0.00894 -2.34249 57 Ru 0.00025 -0.11927 0.04415 58 Ru -0.00267 0.03458 -0.30188 59 Ru -0.00356 -0.02521 -0.02045 60 Ru -0.00138 -0.00320 0.08744 61 Ru 0.00030 0.00257 1.65327 62 Ru 0.00048 -0.01523 -2.39676 63 Ru -0.00026 0.06123 -0.07544 64 Ru -0.00287 -0.02936 -0.26704 65 Ru 0.00335 0.00545 -0.10228 66 Ru 0.00037 -0.00701 0.14760 67 Ru -0.00174 -0.00097 0.11587 68 O 0.02976 0.00736 0.02542 69 O 0.04552 -0.10313 0.03687 70 Ti 0.00447 0.16302 0.21817 71 Ti 0.00604 -0.21450 0.09111 72 Ti -0.00485 0.01937 -0.02792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197996 0.006295 20.132796 ( 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 -0.005696 -0.033369 23.392609 ( 0.0000, 0.0000, 0.0000) 9 O 3.201156 -0.015425 22.762573 ( 0.0000, 0.0000, 0.0000) 10 O 1.246416 1.536612 21.420820 ( 0.0000, 0.0000, 0.0000) 11 O 5.151147 1.536535 21.417356 ( 0.0000, 0.0000, 0.0000) 12 O -0.001842 0.006749 25.687237 ( 0.0000, 0.0000, 0.0000) 13 O 4.411194 1.633071 24.739079 ( 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 3.197758 3.074571 20.154445 ( 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 -0.007650 3.019199 23.349089 ( 0.0000, 0.0000, 0.0000) 23 O 3.203188 3.112137 22.612025 ( 0.0000, 0.0000, 0.0000) 24 O 1.250280 4.655707 21.412932 ( 0.0000, 0.0000, 0.0000) 25 O 5.146820 4.656084 21.410167 ( 0.0000, 0.0000, 0.0000) 26 O 0.001316 3.107354 25.929597 ( 0.0000, 0.0000, 0.0000) 27 O 4.408358 4.656826 24.736230 ( 0.0000, 0.0000, 0.0000) 28 O 1.977279 4.655662 24.710729 ( 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 3.197798 6.228460 20.142265 ( 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 -0.008626 6.287732 23.383134 ( 0.0000, 0.0000, 0.0000) 38 O 3.203268 6.218513 22.611071 ( 0.0000, 0.0000, 0.0000) 39 O 1.250676 7.767631 21.404036 ( 0.0000, 0.0000, 0.0000) 40 O 5.148525 7.768463 21.399048 ( 0.0000, 0.0000, 0.0000) 41 O 0.003195 6.205919 25.956339 ( 0.0000, 0.0000, 0.0000) 42 O 4.404387 7.691600 24.781066 ( 0.0000, 0.0000, 0.0000) 43 O 1.984438 7.692284 24.766476 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001200 -0.012926 21.448114 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199299 1.491796 21.403165 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193558 0.000495 24.891420 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004405 1.580136 24.671068 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000460 3.093961 21.432467 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199084 4.655990 21.319688 ( 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 0.000419 6.219194 21.451244 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199596 7.822989 21.383440 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003285 7.733749 24.710211 ( 0.0000, 0.0000, 0.0000) 68 O 3.179922 0.035662 26.585764 ( 0.0000, 0.0000, 0.0000) 69 O 1.977343 1.633974 24.725393 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196377 6.176355 24.424745 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195794 3.142200 24.429973 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002308 4.662417 25.002290 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:38:23 -2.35 +inf -532.995178 3 1 iter: 2 00:39:23 -1.82 -2.27 -564.061295 2 1 iter: 3 00:40:22 -2.10 -1.40 -533.006285 4 1 iter: 4 00:41:22 -2.72 -2.43 -532.691672 3 1 iter: 5 00:42:21 -3.31 -2.80 -532.664658 3 1 iter: 6 00:43:21 -3.62 -2.85 -532.632656 3 1 iter: 7 00:44:20 -3.86 -3.17 -532.612722 3 1 iter: 8 00:45:20 -4.41 -3.22 -532.642382 3 1 iter: 9 00:46:19 -4.40 -2.94 -532.615463 3 1 iter: 10 00:47:19 -4.66 -3.31 -532.615377 3 1 iter: 11 00:48:18 -4.81 -3.49 -532.611234 3 1 iter: 12 00:49:17 -5.07 -3.60 -532.614381 3 1 iter: 13 00:50:17 -5.12 -3.75 -532.613252 3 1 iter: 14 00:51:16 -5.33 -3.88 -532.613425 2 1 iter: 15 00:52:15 -5.61 -3.86 -532.612004 3 1 iter: 16 00:53:15 -6.04 -3.73 -532.612474 2 1 iter: 17 00:54:14 -6.17 -4.15 -532.612329 2 1 iter: 18 00:55:14 -6.53 -4.32 -532.612576 2 1 iter: 19 00:56:13 -6.85 -4.37 -532.612487 2 1 iter: 20 00:57:12 -6.70 -4.36 -532.612638 2 1 iter: 21 00:58:12 -6.68 -4.53 -532.611992 2 1 iter: 22 00:59:11 -6.97 -4.17 -532.612432 2 1 iter: 23 01:00:11 -7.38 -4.84 -532.612456 2 1 iter: 24 01:01:10 -7.77 -4.92 -532.612465 2 1 Converged after 24 iterations. Dipole moment: (-58.492758, -47.536214, -0.193383) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +436.329149 Potential: -595.688526 External: +0.000000 XC: -396.704468 Entropy (-ST): -1.523023 Local: +24.212892 -------------------------- Free energy: -533.373976 Extrapolated: -532.612465 Dipole-layer corrected work functions: 5.682360, 6.269066 eV Fermi level: -5.97571 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07105 0.48119 0 332 -6.06322 0.47054 0 333 -5.97021 0.32417 0 334 -5.90093 0.21420 1 331 -6.07017 0.48002 1 332 -5.98244 0.34454 1 333 -5.95055 0.29161 1 334 -5.89210 0.20156 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01143 -0.30050 1 O -0.00004 -0.00376 0.50966 2 O -0.45267 0.00178 -0.66503 3 O 0.45237 0.00177 -0.66504 4 O -0.00204 -0.14553 -0.02341 5 O 0.01004 -0.01208 0.38095 6 O 0.02901 0.00549 -0.07451 7 O -0.02914 0.00564 -0.07304 8 O 0.02010 0.13164 -0.09054 9 O -0.01183 0.05461 0.18569 10 O -0.00655 -0.00948 -0.05560 11 O 0.00045 -0.00957 -0.05017 12 O 0.01360 -0.06076 0.10544 13 O -0.08110 -0.07693 -0.04162 14 O 0.00022 -0.02504 -0.36642 15 O -0.00000 0.00918 0.42098 16 O -0.44731 -0.00048 -0.66923 17 O 0.44704 -0.00051 -0.66942 18 O 0.00028 0.03988 -0.08673 19 O 0.00838 -0.05686 0.38851 20 O -0.01895 -0.01468 -0.01769 21 O 0.01898 -0.01465 -0.01566 22 O 0.03896 0.07646 0.26916 23 O -0.00775 -0.01875 0.22440 24 O -0.06379 -0.00056 -0.02786 25 O 0.06533 -0.00305 -0.03105 26 O 0.00179 -0.11191 0.20107 27 O 0.05287 0.06534 -0.02145 28 O -0.04496 0.04891 0.02381 29 O 0.00027 0.02135 -0.35917 30 O -0.00002 -0.01233 0.40232 31 O -0.45296 -0.00104 -0.66561 32 O 0.45268 -0.00103 -0.66559 33 O 0.00110 0.08384 0.00286 34 O 0.00994 -0.02665 0.49192 35 O 0.01948 -0.00155 -0.05479 36 O -0.01954 -0.00158 -0.05328 37 O 0.01678 -0.08277 0.04316 38 O -0.00916 -0.08134 0.19342 39 O -0.01718 0.01948 0.03119 40 O 0.00908 0.02283 0.02489 41 O -0.00895 0.05857 0.27326 42 O -0.04028 -0.07281 -0.10989 43 O 0.03071 -0.08507 -0.08359 44 O 0.00003 0.00441 1.43957 45 O -0.00017 0.00088 1.41589 46 O -0.00014 -0.00316 1.41374 47 Ru 0.00030 -0.00099 1.62518 48 Ru 0.00039 0.01590 -2.40398 49 Ru 0.00014 0.03880 -0.31034 50 Ru -0.00228 0.02085 -0.28682 51 Ru -0.00215 0.02275 -0.06705 52 Ru -0.00508 -0.05647 -0.05596 53 Ru -0.00329 -0.04122 -0.04003 54 Ru 0.01596 0.01096 0.32633 55 Ru 0.00020 -0.00132 1.65018 56 Ru 0.00061 0.00647 -2.34926 57 Ru -0.00038 -0.12705 0.00595 58 Ru -0.00243 0.04068 -0.30118 59 Ru -0.00253 -0.04782 0.04693 60 Ru -0.00155 0.04143 -0.00817 61 Ru 0.00028 0.00224 1.65103 62 Ru 0.00037 -0.01872 -2.40413 63 Ru -0.00032 0.08004 -0.09869 64 Ru -0.00291 -0.03284 -0.26769 65 Ru 0.00252 0.01124 -0.12244 66 Ru -0.00189 0.01091 0.08632 67 Ru 0.00045 0.01925 0.13205 68 O 0.03055 0.01213 0.03860 69 O 0.06810 -0.07571 0.00949 70 Ti -0.00089 0.14753 0.06291 71 Ti 0.00100 -0.15605 -0.03824 72 Ti 0.00681 0.00809 0.13161 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197913 0.000723 20.129836 ( 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 -0.005241 -0.027978 23.388392 ( 0.0000, 0.0000, 0.0000) 9 O 3.200422 -0.013486 22.769756 ( 0.0000, 0.0000, 0.0000) 10 O 1.245529 1.535659 21.418838 ( 0.0000, 0.0000, 0.0000) 11 O 5.151735 1.535576 21.415528 ( 0.0000, 0.0000, 0.0000) 12 O -0.001369 0.007511 25.689291 ( 0.0000, 0.0000, 0.0000) 13 O 4.409891 1.631492 24.741101 ( 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 3.197645 3.074920 20.149805 ( 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 -0.006410 3.020555 23.358850 ( 0.0000, 0.0000, 0.0000) 23 O 3.203077 3.111858 22.607577 ( 0.0000, 0.0000, 0.0000) 24 O 1.247889 4.655899 21.411254 ( 0.0000, 0.0000, 0.0000) 25 O 5.149233 4.656201 21.408396 ( 0.0000, 0.0000, 0.0000) 26 O 0.001484 3.099397 25.942266 ( 0.0000, 0.0000, 0.0000) 27 O 4.413270 4.658027 24.738861 ( 0.0000, 0.0000, 0.0000) 28 O 1.972550 4.656496 24.715118 ( 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 3.197818 6.232401 20.140286 ( 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 -0.008078 6.285797 23.384032 ( 0.0000, 0.0000, 0.0000) 38 O 3.203110 6.215585 22.610553 ( 0.0000, 0.0000, 0.0000) 39 O 1.250278 7.768145 21.404891 ( 0.0000, 0.0000, 0.0000) 40 O 5.148674 7.769149 21.399576 ( 0.0000, 0.0000, 0.0000) 41 O 0.002501 6.210163 25.967320 ( 0.0000, 0.0000, 0.0000) 42 O 4.401921 7.689152 24.778683 ( 0.0000, 0.0000, 0.0000) 43 O 1.986691 7.689570 24.765330 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001106 -0.012994 21.445566 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199078 1.490763 21.401036 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193474 0.001070 24.890170 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003821 1.582327 24.682712 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000353 3.093096 21.432826 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199024 4.656679 21.320339 ( 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 0.000506 6.219440 21.449030 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199545 7.822967 21.387709 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003284 7.733371 24.713101 ( 0.0000, 0.0000, 0.0000) 68 O 3.181073 0.035348 26.585611 ( 0.0000, 0.0000, 0.0000) 69 O 1.978774 1.632453 24.728760 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196491 6.179669 24.431147 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196004 3.137036 24.430448 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002270 4.661993 25.007777 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:03:24 -2.45 +inf -532.886830 3 1 iter: 2 01:04:23 -2.01 -2.36 -553.770754 3 1 iter: 3 01:05:23 -2.22 -1.48 -532.749037 4 1 iter: 4 01:06:22 -2.95 -2.77 -532.677143 3 1 iter: 5 01:07:21 -3.54 -2.85 -532.654307 3 1 iter: 6 01:08:21 -3.85 -3.13 -532.636595 3 1 iter: 7 01:09:20 -4.18 -3.30 -532.629308 2 1 iter: 8 01:10:19 -4.52 -3.44 -532.645616 3 1 iter: 9 01:11:18 -4.60 -3.09 -532.628054 3 1 iter: 10 01:12:18 -4.98 -3.49 -532.630119 3 1 iter: 11 01:13:17 -5.05 -3.51 -532.627125 3 1 iter: 12 01:14:16 -5.21 -3.80 -532.626717 3 1 iter: 13 01:15:15 -5.53 -3.65 -532.628028 3 1 iter: 14 01:16:15 -5.75 -3.94 -532.627530 2 1 iter: 15 01:17:14 -6.08 -4.20 -532.627528 2 1 iter: 16 01:18:13 -6.29 -4.13 -532.627598 2 1 iter: 17 01:19:13 -6.84 -4.35 -532.627724 2 1 iter: 18 01:20:12 -6.97 -4.37 -532.627363 2 1 iter: 19 01:21:11 -7.13 -4.24 -532.627686 2 1 iter: 20 01:22:11 -7.06 -4.47 -532.627629 2 1 iter: 21 01:23:10 -7.05 -4.47 -532.627688 2 1 iter: 22 01:24:10 -7.23 -4.70 -532.627704 2 1 iter: 23 01:25:10 -7.44 -4.91 -532.627871 2 1 Converged after 23 iterations. Dipole moment: (-58.646290, -47.802447, -0.194971) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +434.013737 Potential: -593.815778 External: +0.000000 XC: -396.269076 Entropy (-ST): -1.524706 Local: +24.205599 -------------------------- Free energy: -533.390224 Extrapolated: -532.627871 Dipole-layer corrected work functions: 5.681861, 6.273387 eV Fermi level: -5.97762 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07434 0.48304 0 332 -6.06570 0.47132 0 333 -5.97073 0.32184 0 334 -5.90343 0.21506 1 331 -6.07259 0.48070 1 332 -5.98486 0.34539 1 333 -5.95321 0.29285 1 334 -5.89347 0.20080 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00970 -0.29996 1 O -0.00003 -0.00223 0.50880 2 O -0.45169 0.00182 -0.66493 3 O 0.45143 0.00182 -0.66493 4 O -0.00288 -0.06081 0.04659 5 O 0.00982 -0.01820 0.36349 6 O 0.03071 0.00238 -0.07478 7 O -0.03092 0.00241 -0.07363 8 O 0.02177 0.06428 0.01501 9 O 0.00173 0.04091 0.13518 10 O 0.02786 0.01460 -0.04636 11 O -0.02733 0.01518 -0.04497 12 O 0.00707 -0.10541 0.10138 13 O -0.06129 -0.02626 -0.04628 14 O 0.00024 -0.02342 -0.36380 15 O 0.00006 0.01074 0.41828 16 O -0.44665 -0.00038 -0.66879 17 O 0.44640 -0.00044 -0.66895 18 O 0.00113 0.04328 0.00758 19 O 0.00731 -0.05800 0.39859 20 O -0.01853 -0.01203 -0.01770 21 O 0.01858 -0.01181 -0.01589 22 O 0.01560 0.05132 0.14772 23 O -0.00938 -0.03534 0.32517 24 O -0.02392 -0.00767 -0.01315 25 O 0.02851 -0.01024 -0.01981 26 O -0.00809 0.01217 0.17029 27 O -0.05060 0.01752 -0.03684 28 O 0.07346 0.00619 0.01358 29 O 0.00023 0.01753 -0.35866 30 O -0.00002 -0.01265 0.40427 31 O -0.45212 -0.00127 -0.66544 32 O 0.45189 -0.00125 -0.66541 33 O 0.00105 0.04781 0.09036 34 O 0.00993 -0.02032 0.48166 35 O 0.02521 -0.00283 -0.06479 36 O -0.02534 -0.00297 -0.06343 37 O 0.01245 -0.06731 0.07822 38 O -0.00906 -0.05213 0.27344 39 O -0.00864 0.01515 0.03177 40 O 0.00224 0.01564 0.02808 41 O 0.00653 -0.02469 0.11899 42 O 0.04956 -0.04190 -0.08157 43 O -0.05228 -0.05319 -0.06397 44 O 0.00004 0.00359 1.44456 45 O -0.00015 0.00200 1.41752 46 O -0.00010 -0.00255 1.41691 47 Ru 0.00028 -0.00073 1.62367 48 Ru 0.00030 0.02022 -2.40466 49 Ru 0.00019 0.01841 -0.32602 50 Ru -0.00188 0.02391 -0.28981 51 Ru -0.00212 0.03253 -0.01157 52 Ru -0.00425 -0.09110 -0.04657 53 Ru -0.00208 -0.08383 -0.02237 54 Ru 0.01023 -0.01228 0.19310 55 Ru 0.00018 -0.00057 1.64890 56 Ru 0.00052 0.00360 -2.35119 57 Ru -0.00060 -0.12833 -0.02202 58 Ru -0.00221 0.03601 -0.29917 59 Ru 0.00014 -0.04563 0.11393 60 Ru -0.00125 0.05014 -0.06274 61 Ru 0.00026 0.00108 1.64963 62 Ru 0.00028 -0.02145 -2.40490 63 Ru -0.00027 0.09391 -0.10345 64 Ru -0.00294 -0.03176 -0.27206 65 Ru 0.00082 0.01438 -0.06236 66 Ru -0.00403 0.01920 0.03872 67 Ru 0.00292 0.00911 0.08581 68 O 0.03001 -0.00094 0.01526 69 O 0.04538 -0.02208 -0.00619 70 Ti -0.00358 0.03466 -0.04501 71 Ti -0.00095 -0.03298 -0.09506 72 Ti 0.01343 0.01327 0.24924 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197790 -0.004472 20.128422 ( 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 -0.004505 -0.022670 23.385702 ( 0.0000, 0.0000, 0.0000) 9 O 3.199902 -0.011283 22.777713 ( 0.0000, 0.0000, 0.0000) 10 O 1.245433 1.535217 21.416447 ( 0.0000, 0.0000, 0.0000) 11 O 5.151629 1.535141 21.413261 ( 0.0000, 0.0000, 0.0000) 12 O -0.000891 0.006281 25.692712 ( 0.0000, 0.0000, 0.0000) 13 O 4.408101 1.629770 24.742085 ( 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 3.197570 3.075945 20.146538 ( 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 -0.005300 3.022331 23.368831 ( 0.0000, 0.0000, 0.0000) 23 O 3.202816 3.110939 22.608903 ( 0.0000, 0.0000, 0.0000) 24 O 1.245692 4.655889 21.409670 ( 0.0000, 0.0000, 0.0000) 25 O 5.151544 4.656089 21.406600 ( 0.0000, 0.0000, 0.0000) 26 O 0.001421 3.093307 25.955875 ( 0.0000, 0.0000, 0.0000) 27 O 4.416336 4.659146 24.740393 ( 0.0000, 0.0000, 0.0000) 28 O 1.970095 4.657172 24.719081 ( 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 3.197851 6.236341 20.140567 ( 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 -0.007434 6.283170 23.386247 ( 0.0000, 0.0000, 0.0000) 38 O 3.202833 6.212463 22.614341 ( 0.0000, 0.0000, 0.0000) 39 O 1.249850 7.768813 21.406133 ( 0.0000, 0.0000, 0.0000) 40 O 5.148798 7.769954 21.400492 ( 0.0000, 0.0000, 0.0000) 41 O 0.002111 6.212964 25.977847 ( 0.0000, 0.0000, 0.0000) 42 O 4.401216 7.686701 24.775502 ( 0.0000, 0.0000, 0.0000) 43 O 1.987232 7.686738 24.763435 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000992 -0.012506 21.443556 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198826 1.488363 21.398691 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193369 0.000041 24.889037 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003194 1.583986 24.694999 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000283 3.091711 21.435424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198954 4.658037 21.319914 ( 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 0.000582 6.219878 21.446681 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199424 7.823202 21.391974 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003223 7.732822 24.716605 ( 0.0000, 0.0000, 0.0000) 68 O 3.182544 0.034969 26.585381 ( 0.0000, 0.0000, 0.0000) 69 O 1.980434 1.630907 24.731372 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196521 6.182129 24.435652 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196157 3.133042 24.429519 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001994 4.662004 25.016943 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:27:19 -2.41 +inf -533.496981 3 1 iter: 2 01:28:18 -1.46 -2.10 -600.775977 4 1 iter: 3 01:29:17 -1.78 -1.26 -534.592115 36 1 iter: 4 01:30:17 -2.16 -2.04 -532.738929 3 1 iter: 5 01:31:16 -2.87 -2.91 -532.738692 3 1 iter: 6 01:32:15 -3.30 -2.70 -532.694317 3 1 iter: 7 01:33:15 -3.23 -2.97 -532.653181 3 1 iter: 8 01:34:14 -3.92 -2.91 -532.658486 3 1 iter: 9 01:35:14 -4.17 -3.05 -532.641707 3 1 iter: 10 01:36:13 -4.41 -3.47 -532.644348 3 1 iter: 11 01:37:13 -4.61 -3.33 -532.640476 2 1 iter: 12 01:38:12 -4.94 -3.62 -532.639575 3 1 iter: 13 01:39:12 -5.21 -3.67 -532.641472 3 1 iter: 14 01:40:11 -5.38 -3.66 -532.640543 3 1 iter: 15 01:41:11 -5.39 -3.62 -532.639156 2 1 iter: 16 01:42:10 -5.66 -3.91 -532.638962 2 1 iter: 17 01:43:10 -5.85 -4.14 -532.639006 2 1 iter: 18 01:44:10 -5.96 -4.23 -532.638482 2 1 iter: 19 01:45:09 -6.52 -4.09 -532.639086 2 1 iter: 20 01:46:09 -6.86 -4.34 -532.639013 2 1 iter: 21 01:47:08 -7.08 -4.42 -532.639046 2 1 iter: 22 01:48:07 -7.07 -4.37 -532.638995 2 1 iter: 23 01:49:07 -7.07 -4.56 -532.639202 2 1 iter: 24 01:50:06 -7.35 -4.62 -532.639025 2 1 iter: 25 01:51:05 -7.57 -4.85 -532.639096 2 1 Converged after 25 iterations. Dipole moment: (-58.830100, -47.877631, -0.196079) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +432.077973 Potential: -592.253654 External: +0.000000 XC: -395.905563 Entropy (-ST): -1.526532 Local: +24.205414 -------------------------- Free energy: -533.402362 Extrapolated: -532.639096 Dipole-layer corrected work functions: 5.682385, 6.277272 eV Fermi level: -5.97983 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07791 0.48485 0 332 -6.06793 0.47136 0 333 -5.97289 0.32178 0 334 -5.90590 0.21544 1 331 -6.07474 0.48062 1 332 -5.98691 0.34513 1 333 -5.95580 0.29348 1 334 -5.89572 0.20087 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.00825 -0.30050 1 O -0.00001 -0.00046 0.51042 2 O -0.45193 0.00125 -0.66591 3 O 0.45171 0.00126 -0.66588 4 O -0.00261 0.01746 0.08385 5 O 0.00940 -0.02287 0.35225 6 O 0.03061 -0.00090 -0.07354 7 O -0.03087 -0.00089 -0.07268 8 O 0.01866 0.02487 0.09469 9 O -0.00126 0.02846 0.08251 10 O 0.04316 0.02833 -0.03012 11 O -0.03951 0.02850 -0.03287 12 O -0.00023 -0.10967 0.09820 13 O -0.01378 0.00193 -0.02800 14 O 0.00026 -0.02180 -0.36111 15 O 0.00009 0.01107 0.41642 16 O -0.44728 -0.00014 -0.66961 17 O 0.44706 -0.00021 -0.66974 18 O 0.00126 0.03175 0.06707 19 O 0.00662 -0.06071 0.41794 20 O -0.01944 -0.00846 -0.01753 21 O 0.01949 -0.00809 -0.01591 22 O -0.00775 0.02795 0.06982 23 O -0.01010 -0.03965 0.24260 24 O 0.01171 -0.01319 -0.00026 25 O -0.00693 -0.01356 -0.00738 26 O -0.00750 0.08458 0.10754 27 O -0.08941 -0.01900 -0.03284 28 O 0.11234 -0.02350 0.04084 29 O 0.00020 0.01431 -0.35830 30 O -0.00005 -0.01158 0.40846 31 O -0.45243 -0.00106 -0.66631 32 O 0.45224 -0.00103 -0.66627 33 O 0.00057 0.01834 0.12607 34 O 0.00995 -0.01236 0.47158 35 O 0.02962 -0.00427 -0.07339 36 O -0.02982 -0.00457 -0.07217 37 O 0.00793 -0.04086 0.08858 38 O -0.00576 -0.01606 0.21394 39 O -0.00364 0.01154 0.03482 40 O -0.00149 0.00944 0.03450 41 O -0.00375 -0.04059 0.03683 42 O 0.10367 -0.00506 -0.04366 43 O -0.09397 -0.01305 -0.03016 44 O 0.00003 0.00215 1.44390 45 O -0.00014 0.00205 1.41499 46 O -0.00007 -0.00056 1.41572 47 Ru 0.00027 -0.00059 1.62278 48 Ru 0.00022 0.02216 -2.40913 49 Ru 0.00019 -0.00082 -0.34099 50 Ru -0.00150 0.03026 -0.29096 51 Ru -0.00121 0.03469 0.04050 52 Ru -0.00137 -0.06202 -0.00501 53 Ru 0.00076 -0.09031 -0.01252 54 Ru 0.00220 -0.02930 0.06116 55 Ru 0.00015 -0.00086 1.64792 56 Ru 0.00043 0.00101 -2.35452 57 Ru -0.00063 -0.12794 -0.04410 58 Ru -0.00204 0.02664 -0.29568 59 Ru 0.00242 -0.02223 0.13981 60 Ru 0.00008 0.02028 -0.04857 61 Ru 0.00024 0.00114 1.64857 62 Ru 0.00020 -0.02221 -2.40990 63 Ru -0.00009 0.10633 -0.09952 64 Ru -0.00287 -0.02964 -0.27756 65 Ru -0.00096 0.00731 0.01560 66 Ru -0.00475 0.01316 0.01625 67 Ru 0.00435 -0.00470 0.02075 68 O 0.02841 -0.01853 -0.00383 69 O 0.00436 0.00529 -0.00147 70 Ti -0.00303 -0.07815 -0.06524 71 Ti 0.00087 0.07206 -0.05642 72 Ti 0.01014 0.00814 0.28478 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197627 -0.008675 20.128398 ( 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 -0.003535 -0.017400 23.385151 ( 0.0000, 0.0000, 0.0000) 9 O 3.199275 -0.008678 22.786723 ( 0.0000, 0.0000, 0.0000) 10 O 1.246067 1.535274 21.413742 ( 0.0000, 0.0000, 0.0000) 11 O 5.150857 1.535205 21.410593 ( 0.0000, 0.0000, 0.0000) 12 O -0.000475 0.003690 25.697120 ( 0.0000, 0.0000, 0.0000) 13 O 4.406578 1.629064 24.743554 ( 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 3.197497 3.077133 20.144676 ( 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 -0.004512 3.024098 23.379033 ( 0.0000, 0.0000, 0.0000) 23 O 3.202399 3.109435 22.612229 ( 0.0000, 0.0000, 0.0000) 24 O 1.244069 4.655670 21.408108 ( 0.0000, 0.0000, 0.0000) 25 O 5.153350 4.655780 21.404716 ( 0.0000, 0.0000, 0.0000) 26 O 0.001286 3.088945 25.971363 ( 0.0000, 0.0000, 0.0000) 27 O 4.417600 4.659163 24.742195 ( 0.0000, 0.0000, 0.0000) 28 O 1.969775 4.656769 24.724775 ( 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 3.197885 6.240419 20.142863 ( 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 -0.006720 6.280340 23.389943 ( 0.0000, 0.0000, 0.0000) 38 O 3.202525 6.209371 22.620801 ( 0.0000, 0.0000, 0.0000) 39 O 1.249470 7.769570 21.407912 ( 0.0000, 0.0000, 0.0000) 40 O 5.148808 7.770800 21.401957 ( 0.0000, 0.0000, 0.0000) 41 O 0.001466 6.215184 25.987982 ( 0.0000, 0.0000, 0.0000) 42 O 4.402473 7.684353 24.772357 ( 0.0000, 0.0000, 0.0000) 43 O 1.986104 7.683920 24.761819 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000863 -0.011556 21.442677 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198571 1.485150 21.396370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193326 -0.002240 24.887631 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002601 1.585325 24.706881 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000268 3.090253 21.440251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198898 4.659465 21.318372 ( 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 0.000623 6.220363 21.445535 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199222 7.823646 21.396065 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003080 7.732316 24.719522 ( 0.0000, 0.0000, 0.0000) 68 O 3.184468 0.033956 26.584774 ( 0.0000, 0.0000, 0.0000) 69 O 1.981785 1.630424 24.734733 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196528 6.182117 24.438712 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196368 3.131088 24.427094 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001605 4.661604 25.031940 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:53:15 -2.40 +inf -532.777667 3 1 iter: 2 01:54:14 -2.24 -2.51 -544.075358 2 1 iter: 3 01:55:14 -2.46 -1.59 -532.681926 3 1 iter: 4 01:56:14 -3.31 -2.99 -532.661160 3 1 iter: 5 01:57:13 -3.72 -3.24 -532.654600 2 1 iter: 6 01:58:13 -4.14 -3.32 -532.649697 3 1 iter: 7 01:59:12 -4.72 -3.35 -532.650544 3 1 iter: 8 02:00:12 -4.70 -3.52 -532.652688 3 1 iter: 9 02:01:11 -5.12 -3.42 -532.648825 3 1 iter: 10 02:02:11 -5.38 -3.73 -532.649041 2 1 iter: 11 02:03:10 -5.30 -3.71 -532.648119 3 1 iter: 12 02:04:10 -5.50 -3.58 -532.647873 2 1 iter: 13 02:05:10 -5.79 -4.04 -532.647734 2 1 iter: 14 02:06:09 -6.08 -4.06 -532.648959 3 1 iter: 15 02:07:09 -6.48 -4.22 -532.648173 2 1 iter: 16 02:08:08 -6.86 -4.38 -532.648411 2 1 iter: 17 02:09:08 -7.06 -4.37 -532.648155 2 1 iter: 18 02:10:07 -7.10 -4.19 -532.648298 2 1 iter: 19 02:11:07 -7.25 -4.56 -532.648292 2 1 iter: 20 02:12:06 -7.59 -4.64 -532.648420 2 1 Converged after 20 iterations. Dipole moment: (-58.995658, -47.854029, -0.198650) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +430.274858 Potential: -590.790947 External: +0.000000 XC: -395.578441 Entropy (-ST): -1.527336 Local: +24.209779 -------------------------- Free energy: -533.412089 Extrapolated: -532.648420 Dipole-layer corrected work functions: 5.682089, 6.284775 eV Fermi level: -5.98343 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08077 0.48387 0 332 -6.07189 0.47185 0 333 -5.97718 0.32291 0 334 -5.91005 0.21623 1 331 -6.07861 0.48098 1 332 -5.99063 0.34533 1 333 -5.95936 0.29341 1 334 -5.89942 0.20100 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00644 -0.30201 1 O 0.00004 0.00154 0.51238 2 O -0.45212 0.00068 -0.66373 3 O 0.45195 0.00069 -0.66368 4 O -0.00226 0.06872 0.09303 5 O 0.00883 -0.02734 0.34715 6 O 0.02898 -0.00428 -0.07069 7 O -0.02929 -0.00420 -0.07020 8 O 0.00976 0.01041 0.15155 9 O -0.00430 0.01561 -0.03820 10 O 0.03736 0.03179 -0.00179 11 O -0.03673 0.03085 -0.00593 12 O -0.00618 -0.08764 0.09969 13 O 0.03983 0.00764 -0.01053 14 O 0.00027 -0.02032 -0.36045 15 O 0.00013 0.01119 0.41490 16 O -0.44785 0.00010 -0.66744 17 O 0.44765 0.00002 -0.66753 18 O 0.00149 0.00407 0.10420 19 O 0.00640 -0.06462 0.45059 20 O -0.02138 -0.00363 -0.01555 21 O 0.02142 -0.00314 -0.01408 22 O -0.00095 -0.00082 0.01075 23 O -0.01060 -0.02846 0.06037 24 O 0.04036 -0.01586 0.01916 25 O -0.04127 -0.01342 0.01707 26 O -0.00793 0.10300 0.02854 27 O -0.07302 -0.04074 -0.01578 28 O 0.09028 -0.03147 0.06438 29 O 0.00020 0.01124 -0.35885 30 O -0.00008 -0.01033 0.41211 31 O -0.45262 -0.00086 -0.66407 32 O 0.45248 -0.00083 -0.66402 33 O -0.00023 -0.01645 0.10301 34 O 0.00995 -0.00195 0.46486 35 O 0.03301 -0.00582 -0.07894 36 O -0.03328 -0.00634 -0.07786 37 O 0.00678 -0.00630 0.06393 38 O -0.00125 0.02935 0.06664 39 O -0.00548 0.00763 0.04229 40 O 0.00111 0.00419 0.04858 41 O -0.00909 -0.04981 -0.06081 42 O 0.10464 0.02736 -0.01261 43 O -0.07917 0.02617 0.00895 44 O 0.00001 0.00053 1.44165 45 O -0.00011 0.00218 1.41160 46 O -0.00002 0.00103 1.41337 47 Ru 0.00025 -0.00019 1.62539 48 Ru 0.00012 0.02332 -2.40961 49 Ru 0.00015 -0.01677 -0.35009 50 Ru -0.00118 0.03819 -0.28525 51 Ru -0.00019 0.03253 0.07944 52 Ru 0.00215 -0.00099 0.04969 53 Ru 0.00347 -0.06931 0.02835 54 Ru -0.00768 -0.04351 -0.01917 55 Ru 0.00013 -0.00120 1.65065 56 Ru 0.00032 -0.00172 -2.35360 57 Ru -0.00065 -0.12737 -0.06051 58 Ru -0.00189 0.01651 -0.28678 59 Ru 0.00322 0.00785 0.13221 60 Ru 0.00181 -0.02206 0.01239 61 Ru 0.00021 0.00107 1.65113 62 Ru 0.00013 -0.02214 -2.41078 63 Ru 0.00008 0.11777 -0.08189 64 Ru -0.00267 -0.02867 -0.27677 65 Ru -0.00256 -0.00314 0.09042 66 Ru -0.00439 0.01031 0.02397 67 Ru 0.00477 -0.01683 -0.02316 68 O 0.02429 -0.03449 -0.03253 69 O -0.03328 0.00336 -0.00039 70 Ti -0.00038 -0.13736 -0.01282 71 Ti 0.00358 0.12053 0.05379 72 Ti 0.00442 -0.00064 0.24966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197511 -0.009403 20.130091 ( 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 -0.002914 -0.014769 23.387631 ( 0.0000, 0.0000, 0.0000) 9 O 3.198906 -0.007158 22.790125 ( 0.0000, 0.0000, 0.0000) 10 O 1.247010 1.535879 21.412482 ( 0.0000, 0.0000, 0.0000) 11 O 5.149847 1.535796 21.409283 ( 0.0000, 0.0000, 0.0000) 12 O -0.000385 0.000856 25.700930 ( 0.0000, 0.0000, 0.0000) 13 O 4.406479 1.629010 24.744038 ( 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 3.197493 3.077729 20.145710 ( 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 -0.004093 3.024933 23.383926 ( 0.0000, 0.0000, 0.0000) 23 O 3.202002 3.108250 22.615347 ( 0.0000, 0.0000, 0.0000) 24 O 1.244058 4.655288 21.407773 ( 0.0000, 0.0000, 0.0000) 25 O 5.153418 4.655398 21.404206 ( 0.0000, 0.0000, 0.0000) 26 O 0.001082 3.088865 25.978940 ( 0.0000, 0.0000, 0.0000) 27 O 4.416698 4.658401 24.742763 ( 0.0000, 0.0000, 0.0000) 28 O 1.971414 4.655995 24.728604 ( 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 3.197896 6.241975 20.145745 ( 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 -0.006259 6.278899 23.392791 ( 0.0000, 0.0000, 0.0000) 38 O 3.202357 6.208455 22.625469 ( 0.0000, 0.0000, 0.0000) 39 O 1.249179 7.770053 21.409529 ( 0.0000, 0.0000, 0.0000) 40 O 5.148843 7.771262 21.403551 ( 0.0000, 0.0000, 0.0000) 41 O 0.001014 6.215210 25.991415 ( 0.0000, 0.0000, 0.0000) 42 O 4.404851 7.683654 24.770656 ( 0.0000, 0.0000, 0.0000) 43 O 1.984249 7.682988 24.761242 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000799 -0.010494 21.443696 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198494 1.483580 21.396122 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193376 -0.004592 24.887433 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002468 1.585054 24.712110 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000316 3.089674 21.444839 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198907 4.659765 21.317704 ( 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 0.000595 6.220541 21.446516 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199049 7.824123 21.398249 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002927 7.732023 24.720551 ( 0.0000, 0.0000, 0.0000) 68 O 3.185800 0.032866 26.584016 ( 0.0000, 0.0000, 0.0000) 69 O 1.981921 1.630385 24.736276 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196525 6.179874 24.439602 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196531 3.132127 24.426578 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001340 4.661299 25.043532 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:14:15 -2.84 +inf -532.661950 3 1 iter: 2 02:15:15 -3.15 -3.03 -533.495970 4 1 iter: 3 02:16:14 -3.46 -2.15 -532.674737 3 1 iter: 4 02:17:14 -4.10 -2.99 -532.656690 3 1 iter: 5 02:18:13 -4.94 -3.58 -532.656370 3 1 iter: 6 02:19:12 -5.07 -3.72 -532.654079 2 1 iter: 7 02:20:12 -5.46 -3.69 -532.654840 2 1 iter: 8 02:21:12 -5.39 -3.81 -532.655763 3 1 iter: 9 02:22:11 -5.71 -3.75 -532.654781 2 1 iter: 10 02:23:11 -5.90 -3.80 -532.654792 2 1 iter: 11 02:24:10 -6.12 -3.93 -532.654847 2 1 iter: 12 02:25:10 -5.94 -4.12 -532.655118 2 1 iter: 13 02:26:09 -6.01 -4.04 -532.654185 2 1 iter: 14 02:27:09 -6.59 -4.05 -532.654616 2 1 iter: 15 02:28:08 -6.85 -4.42 -532.654675 2 1 iter: 16 02:29:07 -7.07 -4.62 -532.654624 2 1 iter: 17 02:30:06 -7.36 -4.66 -532.654712 2 1 iter: 18 02:31:06 -7.53 -4.67 -532.654715 2 1 Converged after 18 iterations. Dipole moment: (-59.069005, -47.765170, -0.198354) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.883336 Potential: -590.501208 External: +0.000000 XC: -395.486835 Entropy (-ST): -1.527604 Local: +24.213794 -------------------------- Free energy: -533.418517 Extrapolated: -532.654715 Dipole-layer corrected work functions: 5.681596, 6.283385 eV Fermi level: -5.98249 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07841 0.48198 0 332 -6.07165 0.47281 0 333 -5.97666 0.32362 0 334 -5.90936 0.21661 1 331 -6.07830 0.48182 1 332 -5.99002 0.34588 1 333 -5.95806 0.29281 1 334 -5.89895 0.20166 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00594 -0.30370 1 O 0.00009 0.00268 0.51637 2 O -0.45174 0.00078 -0.66311 3 O 0.45161 0.00079 -0.66305 4 O -0.00242 0.05609 0.06597 5 O 0.00836 -0.02817 0.35897 6 O 0.02770 -0.00470 -0.06797 7 O -0.02806 -0.00451 -0.06767 8 O 0.00559 0.01890 0.13206 9 O -0.00485 0.00426 -0.04681 10 O 0.01592 0.02223 0.01636 11 O -0.01692 0.02125 0.01480 12 O -0.00674 -0.05574 0.11497 13 O 0.03864 0.00224 0.00836 14 O 0.00025 -0.01965 -0.36107 15 O 0.00014 0.01152 0.41585 16 O -0.44758 0.00016 -0.66681 17 O 0.44740 0.00008 -0.66687 18 O 0.00152 -0.01034 0.06896 19 O 0.00645 -0.06617 0.46799 20 O -0.02284 -0.00199 -0.01300 21 O 0.02287 -0.00151 -0.01162 22 O 0.00662 -0.01446 0.00136 23 O -0.01157 -0.01438 -0.02032 24 O 0.03449 -0.01085 0.03479 25 O -0.03616 -0.00925 0.03500 26 O -0.01164 0.06714 0.04978 27 O -0.01794 -0.03574 0.00960 28 O 0.03033 -0.02022 0.08106 29 O 0.00019 0.01066 -0.36038 30 O -0.00008 -0.01051 0.41676 31 O -0.45220 -0.00107 -0.66344 32 O 0.45208 -0.00103 -0.66337 33 O -0.00082 -0.01935 0.06528 34 O 0.00970 0.00343 0.47555 35 O 0.03206 -0.00630 -0.07739 36 O -0.03235 -0.00692 -0.07647 37 O 0.01028 0.01234 0.03814 38 O 0.00055 0.02034 -0.00108 39 O -0.01501 0.00881 0.05389 40 O 0.00939 0.00691 0.06519 41 O -0.00677 -0.01963 0.00482 42 O 0.05605 0.01477 -0.00837 43 O -0.02448 0.01850 0.02516 44 O 0.00001 -0.00018 1.44499 45 O -0.00007 0.00292 1.41488 46 O 0.00001 0.00070 1.41693 47 Ru 0.00024 0.00009 1.62517 48 Ru 0.00005 0.02341 -2.40335 49 Ru -0.00002 -0.02228 -0.33628 50 Ru -0.00105 0.04585 -0.27462 51 Ru 0.00063 0.02574 0.08067 52 Ru 0.00189 0.05005 0.07664 53 Ru 0.00680 -0.02118 0.00285 54 Ru -0.00575 -0.03964 -0.03780 55 Ru 0.00012 -0.00079 1.65043 56 Ru 0.00023 -0.00267 -2.34723 57 Ru -0.00067 -0.12528 -0.04736 58 Ru -0.00183 0.00901 -0.27489 59 Ru 0.00256 0.03251 0.07360 60 Ru 0.00095 -0.03326 0.06584 61 Ru 0.00019 0.00040 1.65084 62 Ru 0.00008 -0.02188 -2.40457 63 Ru 0.00017 0.12234 -0.05879 64 Ru -0.00250 -0.02990 -0.26911 65 Ru -0.00195 -0.02052 0.09896 66 Ru -0.00308 0.00094 0.01290 67 Ru 0.00608 -0.02035 -0.03624 68 O 0.02667 -0.03844 -0.00826 69 O -0.03052 -0.00322 0.01566 70 Ti 0.00289 -0.09872 0.03352 71 Ti 0.00369 0.07142 0.10159 72 Ti 0.00205 -0.00865 0.15341 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197193 -0.011261 20.133452 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001509 -0.007885 23.393986 ( 0.0000, 0.0000, 0.0000) 9 O 3.197865 -0.003614 22.798299 ( 0.0000, 0.0000, 0.0000) 10 O 1.248660 1.537110 21.410024 ( 0.0000, 0.0000, 0.0000) 11 O 5.147939 1.536988 21.406755 ( 0.0000, 0.0000, 0.0000) 12 O -0.000228 -0.004884 25.710905 ( 0.0000, 0.0000, 0.0000) 13 O 4.406638 1.629844 24.747125 ( 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 3.197457 3.078308 20.147341 ( 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 -0.002727 3.026053 23.395632 ( 0.0000, 0.0000, 0.0000) 23 O 3.200946 3.105745 22.618090 ( 0.0000, 0.0000, 0.0000) 24 O 1.244166 4.654491 21.407485 ( 0.0000, 0.0000, 0.0000) 25 O 5.153405 4.654583 21.403563 ( 0.0000, 0.0000, 0.0000) 26 O 0.000422 3.087413 26.000354 ( 0.0000, 0.0000, 0.0000) 27 O 4.416163 4.655643 24.746310 ( 0.0000, 0.0000, 0.0000) 28 O 1.973730 4.653556 24.740500 ( 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 3.197894 6.245862 20.151718 ( 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 -0.004951 6.276316 23.399319 ( 0.0000, 0.0000, 0.0000) 38 O 3.202047 6.205977 22.634204 ( 0.0000, 0.0000, 0.0000) 39 O 1.248158 7.771259 21.414220 ( 0.0000, 0.0000, 0.0000) 40 O 5.149155 7.772468 21.408388 ( 0.0000, 0.0000, 0.0000) 41 O -0.000197 6.216429 26.001689 ( 0.0000, 0.0000, 0.0000) 42 O 4.409418 7.681440 24.767096 ( 0.0000, 0.0000, 0.0000) 43 O 1.981428 7.680387 24.761208 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000660 -0.008079 21.446856 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198292 1.481438 21.396436 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193683 -0.008699 24.886000 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002109 1.584718 24.724094 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000429 3.089341 21.454653 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198909 4.659947 21.317501 ( 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 0.000525 6.220308 21.450424 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198637 7.825106 21.403219 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002463 7.731259 24.721900 ( 0.0000, 0.0000, 0.0000) 68 O 3.189408 0.029467 26.582484 ( 0.0000, 0.0000, 0.0000) 69 O 1.982073 1.631143 24.741961 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196672 6.174328 24.443588 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197016 3.133702 24.426429 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000761 4.659593 25.072029 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:33:15 -2.09 +inf -533.247607 3 1 iter: 2 02:34:14 -1.60 -2.19 -580.908689 3 1 iter: 3 02:35:14 -1.93 -1.32 -533.753872 4 1 iter: 4 02:36:13 -2.43 -2.15 -532.732511 3 1 iter: 5 02:37:12 -3.06 -2.88 -532.708860 3 1 iter: 6 02:38:12 -3.52 -2.84 -532.684604 3 1 iter: 7 02:39:11 -3.64 -3.10 -532.661823 3 1 iter: 8 02:40:10 -4.30 -3.13 -532.685789 3 1 iter: 9 02:41:10 -4.42 -2.93 -532.663193 3 1 iter: 10 02:42:09 -4.63 -3.45 -532.662172 2 1 iter: 11 02:43:08 -4.83 -3.43 -532.659713 2 1 iter: 12 02:44:08 -5.18 -3.62 -532.659682 3 1 iter: 13 02:45:07 -5.20 -3.70 -532.661750 2 1 iter: 14 02:46:06 -5.30 -3.73 -532.658968 3 1 iter: 15 02:47:05 -5.51 -3.78 -532.658865 2 1 iter: 16 02:48:05 -6.12 -3.83 -532.659069 2 1 iter: 17 02:49:04 -6.25 -4.10 -532.659283 2 1 iter: 18 02:50:03 -6.33 -4.23 -532.659106 2 1 iter: 19 02:51:03 -6.54 -4.10 -532.659478 2 1 iter: 20 02:52:02 -6.73 -4.38 -532.659088 2 1 iter: 21 02:53:01 -6.97 -4.34 -532.659330 2 1 iter: 22 02:54:01 -6.87 -4.43 -532.659304 2 1 iter: 23 02:55:00 -6.99 -4.69 -532.659353 2 1 iter: 24 02:56:00 -7.33 -4.69 -532.659230 2 1 iter: 25 02:56:59 -7.80 -4.77 -532.659329 2 1 Converged after 25 iterations. Dipole moment: (-59.255734, -47.674762, -0.199747) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.909982 Potential: -588.908430 External: +0.000000 XC: -395.120850 Entropy (-ST): -1.528879 Local: +24.224408 -------------------------- Free energy: -533.423768 Extrapolated: -532.659329 Dipole-layer corrected work functions: 5.682349, 6.288363 eV Fermi level: -5.98536 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07889 0.47877 0 332 -6.07496 0.47342 0 333 -5.97993 0.32429 0 334 -5.91265 0.21723 1 331 -6.08146 0.48222 1 332 -5.99291 0.34592 1 333 -5.95985 0.29106 1 334 -5.90247 0.20260 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 -0.00451 -0.30689 1 O 0.00027 0.00449 0.52289 2 O -0.45134 0.00057 -0.66533 3 O 0.45130 0.00056 -0.66524 4 O -0.00204 0.04381 0.01401 5 O 0.00743 -0.03191 0.38619 6 O 0.02576 -0.00668 -0.06450 7 O -0.02624 -0.00627 -0.06469 8 O -0.00276 -0.00452 0.10489 9 O 0.00374 -0.03143 -0.07540 10 O -0.01734 0.00658 0.06125 11 O 0.01385 0.00640 0.06440 12 O -0.00904 0.01892 0.05263 13 O 0.03497 -0.00506 0.02321 14 O 0.00020 -0.01933 -0.36012 15 O 0.00022 0.01175 0.41947 16 O -0.44732 0.00038 -0.66900 17 O 0.44719 0.00032 -0.66901 18 O 0.00168 -0.02969 0.02780 19 O 0.00620 -0.06648 0.51362 20 O -0.02545 0.00128 -0.00913 21 O 0.02550 0.00171 -0.00807 22 O -0.00084 -0.02225 -0.05405 23 O -0.00761 0.02488 -0.10418 24 O 0.03149 -0.00167 0.06760 25 O -0.03558 -0.00124 0.07358 26 O -0.00865 0.00705 0.05965 27 O 0.04753 -0.02498 0.05308 28 O -0.05980 -0.00796 0.02690 29 O 0.00017 0.01023 -0.36323 30 O -0.00005 -0.01024 0.42553 31 O -0.45190 -0.00114 -0.66552 32 O 0.45183 -0.00110 -0.66544 33 O -0.00149 -0.05344 -0.00442 34 O 0.00881 0.01462 0.49998 35 O 0.03113 -0.00689 -0.07819 36 O -0.03149 -0.00769 -0.07755 37 O 0.00536 0.07140 -0.04179 38 O 0.00029 -0.00500 -0.11935 39 O -0.03034 0.00887 0.05464 40 O 0.02590 0.00617 0.08945 41 O -0.00082 0.02512 0.11813 42 O -0.04484 0.00898 0.01504 43 O 0.06509 0.02578 0.04734 44 O 0.00002 -0.00205 1.44384 45 O -0.00000 0.00365 1.41287 46 O 0.00009 0.00133 1.41544 47 Ru 0.00020 0.00039 1.62241 48 Ru -0.00015 0.02459 -2.40266 49 Ru -0.00065 -0.03363 -0.31583 50 Ru -0.00072 0.06099 -0.25208 51 Ru 0.00151 0.01713 0.06778 52 Ru 0.00018 0.10468 0.08820 53 Ru 0.01285 0.04052 0.01558 54 Ru -0.00296 -0.04551 -0.03726 55 Ru 0.00008 -0.00060 1.64700 56 Ru 0.00001 -0.00532 -2.34583 57 Ru -0.00076 -0.12367 -0.03707 58 Ru -0.00161 -0.00497 -0.25103 59 Ru 0.00218 0.05029 -0.01711 60 Ru -0.00064 -0.03822 0.12219 61 Ru 0.00015 -0.00016 1.64772 62 Ru -0.00006 -0.02156 -2.40375 63 Ru 0.00024 0.13480 -0.01877 64 Ru -0.00197 -0.03423 -0.25212 65 Ru -0.00198 -0.02967 0.10186 66 Ru -0.00193 -0.01208 0.00031 67 Ru 0.00998 -0.01253 -0.00965 68 O 0.02474 -0.04116 0.00111 69 O -0.01837 -0.01780 0.01664 70 Ti 0.00684 -0.04461 0.09015 71 Ti 0.00203 -0.01079 0.17279 72 Ti -0.00344 -0.01752 -0.08787 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197181 -0.009930 20.134289 ( 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 -0.001582 -0.008541 23.395994 ( 0.0000, 0.0000, 0.0000) 9 O 3.198027 -0.004309 22.796077 ( 0.0000, 0.0000, 0.0000) 10 O 1.248608 1.537392 21.411092 ( 0.0000, 0.0000, 0.0000) 11 O 5.147992 1.537263 21.407849 ( 0.0000, 0.0000, 0.0000) 12 O -0.000415 -0.005130 25.711832 ( 0.0000, 0.0000, 0.0000) 13 O 4.407219 1.629363 24.746468 ( 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 3.197514 3.078054 20.148503 ( 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 -0.002878 3.025841 23.393863 ( 0.0000, 0.0000, 0.0000) 23 O 3.200844 3.106053 22.618383 ( 0.0000, 0.0000, 0.0000) 24 O 1.244852 4.654394 21.408695 ( 0.0000, 0.0000, 0.0000) 25 O 5.152656 4.654510 21.404867 ( 0.0000, 0.0000, 0.0000) 26 O 0.000273 3.088843 25.998525 ( 0.0000, 0.0000, 0.0000) 27 O 4.416111 4.655586 24.745959 ( 0.0000, 0.0000, 0.0000) 28 O 1.973595 4.653750 24.739597 ( 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 3.197875 6.244515 20.152137 ( 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 -0.004936 6.277305 23.398648 ( 0.0000, 0.0000, 0.0000) 38 O 3.202050 6.206378 22.632989 ( 0.0000, 0.0000, 0.0000) 39 O 1.247750 7.771360 21.414883 ( 0.0000, 0.0000, 0.0000) 40 O 5.149532 7.772503 21.409564 ( 0.0000, 0.0000, 0.0000) 41 O -0.000078 6.216036 26.001928 ( 0.0000, 0.0000, 0.0000) 42 O 4.409262 7.681986 24.767257 ( 0.0000, 0.0000, 0.0000) 43 O 1.981873 7.681186 24.761584 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000699 -0.007727 21.448081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198339 1.483106 21.398161 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193845 -0.008474 24.886491 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002243 1.583473 24.722221 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000474 3.090056 21.454546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198913 4.659270 21.319455 ( 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 0.000490 6.219885 21.451790 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198621 7.824930 21.402818 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002336 7.731079 24.721698 ( 0.0000, 0.0000, 0.0000) 68 O 3.189560 0.029128 26.582712 ( 0.0000, 0.0000, 0.0000) 69 O 1.981667 1.630471 24.741064 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196731 6.173598 24.444029 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196998 3.134182 24.429427 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000812 4.659797 25.069247 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:59:09 -3.54 +inf -532.670634 3 1 iter: 2 03:00:09 -3.32 -3.03 -533.598652 3 1 iter: 3 03:01:09 -3.52 -2.13 -532.664737 3 1 iter: 4 03:02:08 -4.55 -3.37 -532.664390 3 1 iter: 5 03:03:08 -5.02 -3.80 -532.662867 3 1 iter: 6 03:04:07 -5.35 -3.87 -532.662588 2 1 iter: 7 03:05:07 -5.68 -4.03 -532.662075 2 1 iter: 8 03:06:06 -5.95 -4.11 -532.662234 2 1 iter: 9 03:07:05 -6.19 -4.19 -532.661932 2 1 iter: 10 03:08:05 -6.42 -4.17 -532.662511 2 1 iter: 11 03:09:05 -6.36 -3.97 -532.661796 2 1 iter: 12 03:10:04 -6.65 -4.11 -532.662348 2 1 iter: 13 03:11:04 -6.73 -4.47 -532.661964 2 1 iter: 14 03:12:03 -7.25 -4.70 -532.662040 2 1 iter: 15 03:13:03 -7.60 -4.78 -532.662041 2 1 Converged after 15 iterations. Dipole moment: (-59.230725, -47.662434, -0.199325) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.924542 Potential: -588.922160 External: +0.000000 XC: -395.121855 Entropy (-ST): -1.529208 Local: +24.222036 -------------------------- Free energy: -533.426645 Extrapolated: -532.662041 Dipole-layer corrected work functions: 5.682139, 6.286874 eV Fermi level: -5.98451 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07856 0.47948 0 332 -6.07382 0.47303 0 333 -5.97863 0.32354 0 334 -5.91178 0.21720 1 331 -6.08033 0.48185 1 332 -5.99194 0.34571 1 333 -5.95894 0.29095 1 334 -5.90159 0.20255 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 -0.00478 -0.30868 1 O 0.00029 0.00410 0.52177 2 O -0.45182 0.00043 -0.66376 3 O 0.45178 0.00042 -0.66369 4 O -0.00119 0.03566 0.00078 5 O 0.00696 -0.03018 0.39535 6 O 0.02530 -0.00599 -0.06526 7 O -0.02577 -0.00543 -0.06542 8 O -0.00292 -0.00817 0.08493 9 O 0.00212 -0.01962 -0.06865 10 O -0.02119 0.00466 0.06104 11 O 0.01902 0.00537 0.06474 12 O -0.00716 0.02349 0.04250 13 O 0.01955 0.00167 0.02282 14 O 0.00020 -0.02022 -0.36261 15 O 0.00019 0.01106 0.42030 16 O -0.44770 0.00020 -0.66752 17 O 0.44757 0.00015 -0.66754 18 O 0.00129 -0.02171 0.01397 19 O 0.00629 -0.06372 0.51318 20 O -0.02575 0.00021 -0.00859 21 O 0.02580 0.00051 -0.00749 22 O 0.00228 -0.02787 -0.03818 23 O -0.00710 0.02523 -0.03077 24 O 0.02030 0.00260 0.06400 25 O -0.02105 0.00172 0.06928 26 O -0.00742 0.00043 0.04240 27 O 0.04664 -0.02117 0.04811 28 O -0.05691 -0.00606 0.02596 29 O 0.00018 0.01171 -0.36502 30 O -0.00004 -0.01024 0.42416 31 O -0.45240 -0.00077 -0.66397 32 O 0.45232 -0.00073 -0.66390 33 O -0.00109 -0.03935 -0.01183 34 O 0.00826 0.01207 0.51107 35 O 0.02892 -0.00649 -0.07485 36 O -0.02917 -0.00730 -0.07453 37 O 0.00802 0.05573 -0.02252 38 O 0.00010 -0.00182 -0.06807 39 O -0.02649 0.00846 0.04660 40 O 0.02263 0.00670 0.08017 41 O -0.00103 0.01748 0.08843 42 O -0.04641 -0.00604 0.01096 43 O 0.06277 0.00570 0.03992 44 O 0.00002 -0.00135 1.44197 45 O -0.00001 0.00278 1.41175 46 O 0.00008 0.00152 1.41414 47 Ru 0.00020 0.00052 1.62561 48 Ru -0.00012 0.02364 -2.40351 49 Ru -0.00066 -0.02897 -0.30126 50 Ru -0.00088 0.05887 -0.25049 51 Ru 0.00004 0.01451 0.04932 52 Ru -0.00063 0.06699 0.05664 53 Ru 0.01214 0.03256 -0.00295 54 Ru 0.00183 -0.01072 -0.00242 55 Ru 0.00009 -0.00137 1.65009 56 Ru 0.00003 -0.00466 -2.34565 57 Ru -0.00071 -0.12359 -0.02328 58 Ru -0.00167 -0.00282 -0.24998 59 Ru 0.00064 0.03551 -0.02848 60 Ru -0.00139 -0.02070 0.08581 61 Ru 0.00015 0.00046 1.65069 62 Ru -0.00004 -0.02081 -2.40373 63 Ru 0.00021 0.13107 -0.01111 64 Ru -0.00200 -0.03463 -0.24778 65 Ru -0.00116 -0.02361 0.05979 66 Ru -0.00144 -0.01213 -0.00681 67 Ru 0.00915 -0.01730 0.02192 68 O 0.02481 -0.03357 0.01199 69 O -0.00793 -0.00747 0.02007 70 Ti 0.00567 -0.00954 0.05366 71 Ti -0.00045 -0.04303 0.11149 72 Ti -0.00251 -0.01538 -0.05627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197117 -0.006658 20.136284 ( 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 -0.001637 -0.009468 23.402435 ( 0.0000, 0.0000, 0.0000) 9 O 3.198288 -0.005574 22.790801 ( 0.0000, 0.0000, 0.0000) 10 O 1.248197 1.538228 21.414402 ( 0.0000, 0.0000, 0.0000) 11 O 5.148370 1.538115 21.411300 ( 0.0000, 0.0000, 0.0000) 12 O -0.000911 -0.005833 25.715681 ( 0.0000, 0.0000, 0.0000) 13 O 4.408556 1.628362 24.745589 ( 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 3.197657 3.077393 20.151289 ( 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 -0.002967 3.024888 23.390947 ( 0.0000, 0.0000, 0.0000) 23 O 3.200371 3.106956 22.620808 ( 0.0000, 0.0000, 0.0000) 24 O 1.246509 4.654230 21.412562 ( 0.0000, 0.0000, 0.0000) 25 O 5.150938 4.654349 21.408990 ( 0.0000, 0.0000, 0.0000) 26 O -0.000246 3.091746 25.997117 ( 0.0000, 0.0000, 0.0000) 27 O 4.416855 4.654951 24.746220 ( 0.0000, 0.0000, 0.0000) 28 O 1.972469 4.653943 24.739155 ( 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 3.197820 6.241474 20.153407 ( 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 -0.004535 6.279907 23.397903 ( 0.0000, 0.0000, 0.0000) 38 O 3.202006 6.207039 22.631156 ( 0.0000, 0.0000, 0.0000) 39 O 1.246278 7.771899 21.417614 ( 0.0000, 0.0000, 0.0000) 40 O 5.150792 7.772875 21.414115 ( 0.0000, 0.0000, 0.0000) 41 O 0.000036 6.215427 26.004755 ( 0.0000, 0.0000, 0.0000) 42 O 4.408517 7.682532 24.767241 ( 0.0000, 0.0000, 0.0000) 43 O 1.983662 7.682364 24.762901 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000734 -0.006410 21.451675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198388 1.486972 21.402430 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194456 -0.008087 24.887054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002348 1.581249 24.720375 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000564 3.091906 21.454684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198876 4.657801 21.324713 ( 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 0.000401 6.218625 21.455375 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198518 7.824382 21.402314 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001838 7.730037 24.722772 ( 0.0000, 0.0000, 0.0000) 68 O 3.190801 0.027546 26.583501 ( 0.0000, 0.0000, 0.0000) 69 O 1.980865 1.628939 24.739983 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196956 6.172003 24.445727 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196938 3.133828 24.437094 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000886 4.659943 25.065669 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:15:12 -2.83 +inf -532.667893 3 1 iter: 2 03:16:12 -3.26 -3.11 -533.114546 4 1 iter: 3 03:17:11 -3.66 -2.30 -532.682604 3 1 iter: 4 03:18:11 -4.31 -3.02 -532.667145 3 1 iter: 5 03:19:10 -5.02 -3.48 -532.669235 3 1 iter: 6 03:20:10 -4.96 -3.48 -532.665365 2 1 iter: 7 03:21:09 -5.45 -3.71 -532.666056 2 1 iter: 8 03:22:09 -5.57 -3.74 -532.666418 2 1 iter: 9 03:23:08 -5.74 -3.83 -532.666166 2 1 iter: 10 03:24:07 -5.85 -3.84 -532.665849 3 1 iter: 11 03:25:06 -5.94 -3.81 -532.666534 3 1 iter: 12 03:26:05 -5.88 -4.08 -532.666137 2 1 iter: 13 03:27:05 -6.19 -4.26 -532.665892 2 1 iter: 14 03:28:04 -6.64 -4.02 -532.666275 2 1 iter: 15 03:29:03 -7.06 -4.40 -532.666209 2 1 iter: 16 03:30:02 -7.29 -4.48 -532.666077 2 1 iter: 17 03:31:02 -7.14 -4.50 -532.666360 2 1 iter: 18 03:32:01 -7.33 -4.59 -532.666308 2 1 iter: 19 03:33:01 -7.61 -4.56 -532.666192 2 1 Converged after 19 iterations. Dipole moment: (-59.208784, -47.682030, -0.199273) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.479275 Potential: -588.566263 External: +0.000000 XC: -395.041625 Entropy (-ST): -1.530117 Local: +24.227479 -------------------------- Free energy: -533.431250 Extrapolated: -532.666192 Dipole-layer corrected work functions: 5.682509, 6.287086 eV Fermi level: -5.98480 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.07993 0.48092 0 332 -6.07367 0.47242 0 333 -5.97796 0.32194 0 334 -5.91188 0.21692 1 331 -6.08021 0.48130 1 332 -5.99206 0.34543 1 333 -5.95923 0.29096 1 334 -5.90185 0.20250 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00564 -0.30879 1 O 0.00037 0.00237 0.52321 2 O -0.45212 0.00083 -0.66399 3 O 0.45206 0.00078 -0.66393 4 O 0.00141 0.00699 -0.01873 5 O 0.00592 -0.02535 0.42585 6 O 0.02430 -0.00405 -0.06797 7 O -0.02475 -0.00332 -0.06804 8 O -0.00528 -0.01174 0.02883 9 O -0.00258 0.00871 -0.00927 10 O -0.01354 -0.00129 0.04839 11 O 0.01408 0.00199 0.05607 12 O -0.00204 0.02454 0.01017 13 O -0.00623 0.01178 0.02693 14 O 0.00017 -0.02145 -0.36485 15 O 0.00010 0.01119 0.42494 16 O -0.44772 0.00011 -0.66763 17 O 0.44759 0.00011 -0.66768 18 O -0.00012 0.00307 -0.00574 19 O 0.00641 -0.05710 0.52241 20 O -0.02616 -0.00192 -0.00988 21 O 0.02622 -0.00182 -0.00874 22 O 0.00708 -0.03763 0.01062 23 O -0.00405 0.02117 0.08884 24 O -0.00089 0.01070 0.04093 25 O -0.00168 0.00667 0.05046 26 O -0.00294 -0.01288 0.01567 27 O 0.01982 -0.01314 0.04448 28 O -0.02205 -0.00522 0.03019 29 O 0.00019 0.01481 -0.36600 30 O 0.00001 -0.01086 0.42508 31 O -0.45269 -0.00096 -0.66413 32 O 0.45258 -0.00092 -0.66406 33 O 0.00022 -0.01212 -0.02053 34 O 0.00674 0.00622 0.54168 35 O 0.02448 -0.00598 -0.07080 36 O -0.02463 -0.00673 -0.07082 37 O 0.01273 0.01470 0.02347 38 O -0.00069 0.00309 0.03814 39 O -0.00429 0.00724 0.01631 40 O -0.00117 0.00633 0.03442 41 O -0.00155 0.00073 0.03060 42 O -0.02475 -0.02696 0.00620 43 O 0.02785 -0.02965 0.02064 44 O -0.00000 -0.00074 1.43978 45 O -0.00001 0.00310 1.41079 46 O 0.00007 0.00066 1.41209 47 Ru 0.00018 0.00009 1.62610 48 Ru -0.00007 0.02278 -2.40465 49 Ru -0.00102 -0.01654 -0.27069 50 Ru -0.00108 0.05333 -0.24380 51 Ru -0.00300 -0.00270 0.03035 52 Ru -0.00148 0.00653 -0.00617 53 Ru 0.00920 0.00779 0.01007 54 Ru 0.00494 0.01882 0.04488 55 Ru 0.00012 -0.00119 1.65045 56 Ru 0.00006 -0.00279 -2.34802 57 Ru -0.00041 -0.12323 0.00362 58 Ru -0.00172 0.00269 -0.24733 59 Ru -0.00161 -0.00207 -0.02931 60 Ru -0.00120 0.00651 0.02145 61 Ru 0.00014 0.00062 1.65100 62 Ru 0.00000 -0.02086 -2.40416 63 Ru -0.00007 0.11953 0.00698 64 Ru -0.00155 -0.03639 -0.23764 65 Ru -0.00034 0.01060 -0.00338 66 Ru 0.00015 -0.00740 -0.01177 67 Ru 0.00509 0.00568 0.08308 68 O 0.02297 -0.01803 0.00421 69 O 0.01140 0.00757 0.03234 70 Ti 0.00287 0.02369 -0.01298 71 Ti -0.00393 -0.06296 -0.00127 72 Ti -0.00143 -0.01308 0.02746 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197006 -0.005860 20.137545 ( 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 -0.001335 -0.007839 23.407715 ( 0.0000, 0.0000, 0.0000) 9 O 3.198031 -0.004961 22.791108 ( 0.0000, 0.0000, 0.0000) 10 O 1.248142 1.538856 21.416075 ( 0.0000, 0.0000, 0.0000) 11 O 5.148306 1.538799 21.413167 ( 0.0000, 0.0000, 0.0000) 12 O -0.001123 -0.007032 25.720330 ( 0.0000, 0.0000, 0.0000) 13 O 4.409177 1.628586 24.747152 ( 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 3.197694 3.077147 20.152651 ( 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 -0.002470 3.024067 23.393545 ( 0.0000, 0.0000, 0.0000) 23 O 3.199774 3.107114 22.622867 ( 0.0000, 0.0000, 0.0000) 24 O 1.247265 4.654135 21.414962 ( 0.0000, 0.0000, 0.0000) 25 O 5.150112 4.654175 21.411588 ( 0.0000, 0.0000, 0.0000) 26 O -0.000709 3.091697 26.004682 ( 0.0000, 0.0000, 0.0000) 27 O 4.417802 4.653381 24.748934 ( 0.0000, 0.0000, 0.0000) 28 O 1.971774 4.652993 24.743558 ( 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 3.197794 6.241126 20.155106 ( 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 -0.003740 6.280869 23.399699 ( 0.0000, 0.0000, 0.0000) 38 O 3.201878 6.206355 22.632836 ( 0.0000, 0.0000, 0.0000) 39 O 1.245163 7.772650 21.420656 ( 0.0000, 0.0000, 0.0000) 40 O 5.151486 7.773532 21.418435 ( 0.0000, 0.0000, 0.0000) 41 O -0.000363 6.216006 26.010731 ( 0.0000, 0.0000, 0.0000) 42 O 4.408697 7.681535 24.766429 ( 0.0000, 0.0000, 0.0000) 43 O 1.984516 7.681543 24.764136 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000654 -0.005176 21.454796 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198301 1.488375 21.404274 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195026 -0.008722 24.887162 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002180 1.580530 24.724438 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000613 3.092700 21.457062 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198834 4.657269 21.327565 ( 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 0.000328 6.218159 21.458477 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198339 7.824287 21.403590 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001352 7.729499 24.725125 ( 0.0000, 0.0000, 0.0000) 68 O 3.192970 0.025276 26.583245 ( 0.0000, 0.0000, 0.0000) 69 O 1.980773 1.628773 24.742349 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197187 6.169851 24.448186 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197020 3.132792 24.440751 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000788 4.658995 25.073283 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:35:10 -2.92 +inf -532.672099 3 1 iter: 2 03:36:10 -3.54 -3.06 -532.715721 3 1 iter: 3 03:37:09 -4.12 -2.79 -532.712701 3 1 iter: 4 03:38:09 -4.53 -2.84 -532.669323 3 1 iter: 5 03:39:09 -4.99 -3.69 -532.667637 2 1 iter: 6 03:40:08 -5.10 -3.77 -532.667267 2 1 iter: 7 03:41:08 -5.51 -3.71 -532.668132 3 1 iter: 8 03:42:07 -5.91 -3.94 -532.667682 2 1 iter: 9 03:43:06 -6.03 -3.98 -532.668027 2 1 iter: 10 03:44:06 -5.92 -3.95 -532.667637 2 1 iter: 11 03:45:05 -6.07 -4.11 -532.668100 2 1 iter: 12 03:46:05 -6.49 -4.27 -532.667879 2 1 iter: 13 03:47:04 -6.69 -4.41 -532.668227 2 1 iter: 14 03:48:03 -7.34 -4.58 -532.668057 2 1 iter: 15 03:49:03 -7.28 -4.54 -532.668135 2 1 iter: 16 03:50:02 -7.41 -4.71 -532.667945 2 1 Converged after 16 iterations. Dipole moment: (-59.266204, -47.707591, -0.199712) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +426.479984 Potential: -587.768315 External: +0.000000 XC: -394.854687 Entropy (-ST): -1.530923 Local: +24.240533 -------------------------- Free energy: -533.433406 Extrapolated: -532.667945 Dipole-layer corrected work functions: 5.682093, 6.288004 eV Fermi level: -5.98505 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08048 0.48133 0 332 -6.07424 0.47285 0 333 -5.97785 0.32134 0 334 -5.91199 0.21671 1 331 -6.08073 0.48166 1 332 -5.99252 0.34579 1 333 -5.95934 0.29072 1 334 -5.90220 0.20264 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00479 -0.30855 1 O 0.00045 0.00211 0.52503 2 O -0.45198 0.00095 -0.66344 3 O 0.45195 0.00088 -0.66337 4 O 0.00269 -0.00076 -0.02258 5 O 0.00481 -0.02407 0.44713 6 O 0.02268 -0.00387 -0.06723 7 O -0.02313 -0.00303 -0.06750 8 O -0.00544 -0.00123 0.01842 9 O -0.00087 0.00497 -0.00922 10 O -0.01198 -0.00691 0.04774 11 O 0.01159 -0.00280 0.06079 12 O -0.00129 0.02736 0.00195 13 O -0.00824 0.00598 0.03038 14 O 0.00015 -0.02215 -0.36571 15 O 0.00009 0.01117 0.42886 16 O -0.44749 -0.00001 -0.66696 17 O 0.44738 0.00002 -0.66701 18 O -0.00031 0.00909 -0.00326 19 O 0.00606 -0.05339 0.54115 20 O -0.02757 -0.00157 -0.00816 21 O 0.02764 -0.00154 -0.00717 22 O 0.00557 -0.02727 0.01200 23 O -0.00278 0.01986 0.10087 24 O -0.00927 0.01152 0.03482 25 O 0.00305 0.00986 0.05002 26 O -0.00387 -0.00740 -0.01759 27 O 0.01341 -0.00669 0.05518 28 O -0.01621 -0.00475 0.02343 29 O 0.00019 0.01568 -0.36581 30 O 0.00006 -0.01082 0.42797 31 O -0.45254 -0.00092 -0.66353 32 O 0.45244 -0.00088 -0.66345 33 O 0.00067 -0.01353 -0.02458 34 O 0.00534 0.00706 0.55953 35 O 0.02267 -0.00612 -0.06847 36 O -0.02277 -0.00692 -0.06868 37 O 0.01271 0.00919 0.02836 38 O -0.00294 0.00038 0.04357 39 O 0.01392 0.00790 0.00079 40 O -0.01872 0.00707 0.00482 41 O -0.00060 0.00315 0.00392 42 O -0.02488 -0.02362 0.01400 43 O 0.01927 -0.02930 0.01888 44 O -0.00001 -0.00047 1.44059 45 O -0.00000 0.00306 1.41161 46 O 0.00009 0.00044 1.41284 47 Ru 0.00015 0.00032 1.62825 48 Ru -0.00010 0.02286 -2.40082 49 Ru -0.00136 -0.01378 -0.25494 50 Ru -0.00105 0.05121 -0.23472 51 Ru -0.00424 -0.01299 0.01945 52 Ru -0.00111 -0.01855 -0.02835 53 Ru 0.00599 -0.00526 -0.00104 54 Ru 0.00378 0.02548 0.03620 55 Ru 0.00012 -0.00140 1.65266 56 Ru 0.00001 -0.00290 -2.34430 57 Ru -0.00025 -0.12405 0.01373 58 Ru -0.00159 0.00468 -0.23997 59 Ru -0.00237 -0.01823 -0.02559 60 Ru -0.00202 0.01876 -0.00140 61 Ru 0.00012 0.00057 1.65290 62 Ru -0.00001 -0.02077 -2.39943 63 Ru -0.00032 0.11699 0.02569 64 Ru -0.00101 -0.03786 -0.22699 65 Ru -0.00033 0.02832 -0.01688 66 Ru 0.00083 0.00328 -0.00538 67 Ru 0.00154 0.01034 0.09145 68 O 0.01624 -0.01411 0.02164 69 O 0.01461 -0.00028 0.03476 70 Ti 0.00124 0.03154 -0.02413 71 Ti -0.00625 -0.06422 -0.02288 72 Ti -0.00185 -0.01218 -0.00054 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196954 -0.004770 20.138421 ( 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 -0.001183 -0.006377 23.413822 ( 0.0000, 0.0000, 0.0000) 9 O 3.197815 -0.004517 22.790569 ( 0.0000, 0.0000, 0.0000) 10 O 1.247783 1.539344 21.419064 ( 0.0000, 0.0000, 0.0000) 11 O 5.148524 1.539431 21.416663 ( 0.0000, 0.0000, 0.0000) 12 O -0.001412 -0.007518 25.725051 ( 0.0000, 0.0000, 0.0000) 13 O 4.409855 1.628818 24.749346 ( 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 3.197735 3.076978 20.154200 ( 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 -0.001926 3.022630 23.395794 ( 0.0000, 0.0000, 0.0000) 23 O 3.199110 3.107812 22.626488 ( 0.0000, 0.0000, 0.0000) 24 O 1.247979 4.654271 21.418371 ( 0.0000, 0.0000, 0.0000) 25 O 5.149154 4.654222 21.415575 ( 0.0000, 0.0000, 0.0000) 26 O -0.001291 3.091762 26.011326 ( 0.0000, 0.0000, 0.0000) 27 O 4.419137 4.651636 24.752952 ( 0.0000, 0.0000, 0.0000) 28 O 1.970540 4.651945 24.748230 ( 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 3.197778 6.240097 20.156230 ( 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 -0.002695 6.282395 23.401791 ( 0.0000, 0.0000, 0.0000) 38 O 3.201683 6.205754 22.634613 ( 0.0000, 0.0000, 0.0000) 39 O 1.244342 7.773582 21.423775 ( 0.0000, 0.0000, 0.0000) 40 O 5.151790 7.774337 21.422980 ( 0.0000, 0.0000, 0.0000) 41 O -0.000747 6.216688 26.016768 ( 0.0000, 0.0000, 0.0000) 42 O 4.408186 7.680261 24.766118 ( 0.0000, 0.0000, 0.0000) 43 O 1.985965 7.680398 24.765975 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000490 -0.004227 21.458568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198203 1.489797 21.405884 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195748 -0.009332 24.887362 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001981 1.580137 24.728597 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000622 3.093279 21.458778 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198744 4.656984 21.330865 ( 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 0.000237 6.218249 21.461663 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198179 7.824244 21.404730 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000820 7.729088 24.729246 ( 0.0000, 0.0000, 0.0000) 68 O 3.195458 0.022606 26.583514 ( 0.0000, 0.0000, 0.0000) 69 O 1.980836 1.628413 24.745331 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197458 6.168105 24.450406 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196958 3.130577 24.444740 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000758 4.657781 25.079744 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:52:11 -2.87 +inf -532.670318 3 1 iter: 2 03:53:11 -3.71 -3.39 -532.725398 3 1 iter: 3 03:54:10 -4.27 -2.77 -532.670399 3 1 iter: 4 03:55:10 -4.87 -3.40 -532.671606 3 1 iter: 5 03:56:10 -5.06 -3.59 -532.667794 3 1 iter: 6 03:57:09 -5.24 -3.70 -532.668858 3 1 iter: 7 03:58:09 -5.72 -3.81 -532.669289 2 1 iter: 8 03:59:08 -5.93 -3.92 -532.669181 2 1 iter: 9 04:00:07 -5.76 -3.98 -532.668810 3 1 iter: 10 04:01:06 -5.94 -3.88 -532.669259 2 1 iter: 11 04:02:06 -6.35 -4.29 -532.669207 2 1 iter: 12 04:03:05 -6.69 -4.43 -532.669373 2 1 iter: 13 04:04:04 -7.00 -4.34 -532.669461 2 1 iter: 14 04:05:03 -7.23 -4.36 -532.669515 2 1 iter: 15 04:06:03 -7.58 -4.54 -532.669194 2 1 Converged after 15 iterations. Dipole moment: (-59.316842, -47.740422, -0.200370) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.489863 Potential: -586.978569 External: +0.000000 XC: -394.669992 Entropy (-ST): -1.531657 Local: +24.255332 -------------------------- Free energy: -533.435023 Extrapolated: -532.669194 Dipole-layer corrected work functions: 5.682619, 6.290525 eV Fermi level: -5.98657 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08293 0.48255 0 332 -6.07550 0.47249 0 333 -5.97944 0.32145 0 334 -5.91339 0.21653 1 331 -6.08199 0.48130 1 332 -5.99391 0.34555 1 333 -5.96085 0.29069 1 334 -5.90376 0.20269 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00442 -0.31085 1 O 0.00050 0.00159 0.52567 2 O -0.45239 0.00100 -0.66415 3 O 0.45237 0.00091 -0.66410 4 O 0.00437 -0.01134 -0.01812 5 O 0.00283 -0.02163 0.47841 6 O 0.02228 -0.00279 -0.06700 7 O -0.02262 -0.00182 -0.06759 8 O -0.00132 -0.00057 -0.02938 9 O -0.00024 0.00587 0.01589 10 O -0.00359 -0.01315 0.02322 11 O 0.00133 -0.01079 0.03825 12 O 0.00073 0.01678 0.00583 13 O -0.00595 -0.00205 0.03779 14 O 0.00010 -0.02282 -0.36799 15 O 0.00005 0.01119 0.43079 16 O -0.44773 0.00007 -0.66762 17 O 0.44764 0.00012 -0.66767 18 O -0.00041 0.02210 -0.00552 19 O 0.00507 -0.04908 0.56227 20 O -0.02793 -0.00260 -0.00695 21 O 0.02807 -0.00269 -0.00632 22 O 0.00423 -0.00786 0.02378 23 O -0.00139 0.00531 0.09571 24 O -0.02661 0.00904 0.00826 25 O 0.01898 0.01048 0.02563 26 O -0.00392 -0.00241 -0.04145 27 O -0.01557 0.00318 0.05737 28 O 0.01096 -0.00224 0.02332 29 O 0.00015 0.01692 -0.36830 30 O 0.00009 -0.01083 0.42966 31 O -0.45289 -0.00101 -0.66419 32 O 0.45279 -0.00096 -0.66412 33 O 0.00156 -0.00637 -0.01732 34 O 0.00307 0.00645 0.58842 35 O 0.02083 -0.00625 -0.06539 36 O -0.02071 -0.00707 -0.06614 37 O 0.00957 -0.00483 0.04317 38 O -0.00532 0.00293 0.05218 39 O 0.02827 0.00915 -0.01613 40 O -0.03082 0.00922 -0.02382 41 O -0.00011 -0.00417 -0.03540 42 O 0.00287 -0.01501 0.02121 43 O -0.01531 -0.02254 0.01389 44 O -0.00002 -0.00034 1.43830 45 O 0.00000 0.00318 1.40980 46 O 0.00009 0.00032 1.41062 47 Ru 0.00011 0.00003 1.62805 48 Ru -0.00009 0.02227 -2.40356 49 Ru -0.00142 -0.01181 -0.24210 50 Ru -0.00110 0.04748 -0.22475 51 Ru -0.00454 -0.02105 0.00732 52 Ru -0.00095 -0.02922 -0.03955 53 Ru 0.00082 -0.01750 0.00215 54 Ru 0.00453 0.02794 0.03532 55 Ru 0.00012 -0.00151 1.65210 56 Ru -0.00002 -0.00213 -2.34782 57 Ru -0.00009 -0.12313 0.03020 58 Ru -0.00150 0.00705 -0.23065 59 Ru -0.00309 -0.01802 -0.01308 60 Ru -0.00288 0.02212 -0.03020 61 Ru 0.00009 0.00095 1.65222 62 Ru -0.00001 -0.02078 -2.40268 63 Ru -0.00037 0.11376 0.03998 64 Ru -0.00071 -0.03801 -0.21496 65 Ru -0.00061 0.03168 -0.03750 66 Ru 0.00009 -0.00045 -0.01975 67 Ru -0.00288 0.00658 0.08363 68 O 0.00596 -0.00987 0.01934 69 O 0.01068 -0.01088 0.04197 70 Ti -0.00006 0.00651 -0.02928 71 Ti -0.00811 -0.03349 -0.02952 72 Ti -0.00116 0.01015 -0.01913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197013 -0.004911 20.138162 ( 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 -0.001153 -0.005739 23.414949 ( 0.0000, 0.0000, 0.0000) 9 O 3.197703 -0.004162 22.791172 ( 0.0000, 0.0000, 0.0000) 10 O 1.247583 1.539197 21.420301 ( 0.0000, 0.0000, 0.0000) 11 O 5.148629 1.539374 21.418335 ( 0.0000, 0.0000, 0.0000) 12 O -0.001462 -0.007228 25.726530 ( 0.0000, 0.0000, 0.0000) 13 O 4.409930 1.628924 24.750983 ( 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 3.197728 3.077313 20.154332 ( 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 -0.001640 3.022010 23.397328 ( 0.0000, 0.0000, 0.0000) 23 O 3.198883 3.108122 22.628790 ( 0.0000, 0.0000, 0.0000) 24 O 1.247631 4.654500 21.419443 ( 0.0000, 0.0000, 0.0000) 25 O 5.149280 4.654440 21.417141 ( 0.0000, 0.0000, 0.0000) 26 O -0.001524 3.091289 26.013466 ( 0.0000, 0.0000, 0.0000) 27 O 4.419480 4.651097 24.755525 ( 0.0000, 0.0000, 0.0000) 28 O 1.970163 4.651509 24.750476 ( 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 3.197803 6.239879 20.156124 ( 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 -0.002178 6.282728 23.403281 ( 0.0000, 0.0000, 0.0000) 38 O 3.201527 6.205480 22.635975 ( 0.0000, 0.0000, 0.0000) 39 O 1.244617 7.774042 21.424442 ( 0.0000, 0.0000, 0.0000) 40 O 5.151294 7.774766 21.423916 ( 0.0000, 0.0000, 0.0000) 41 O -0.000912 6.217052 26.018452 ( 0.0000, 0.0000, 0.0000) 42 O 4.407996 7.679482 24.766393 ( 0.0000, 0.0000, 0.0000) 43 O 1.986205 7.679499 24.766835 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000351 -0.004372 21.459788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198142 1.489649 21.405499 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195986 -0.009755 24.887506 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001816 1.580684 24.730984 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000565 3.093096 21.459083 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198664 4.657336 21.331295 ( 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 0.000199 6.218900 21.461987 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198130 7.824216 21.404920 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000709 7.729099 24.732093 ( 0.0000, 0.0000, 0.0000) 68 O 3.196395 0.021549 26.583787 ( 0.0000, 0.0000, 0.0000) 69 O 1.981090 1.628190 24.747341 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197550 6.167668 24.450846 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196808 3.129173 24.445279 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000770 4.657465 25.081965 ( 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 04:08:11 -3.45 +inf -532.919705 3 1 iter: 2 04:09:11 -2.18 -2.43 -551.706824 3 1 iter: 3 04:10:10 -2.41 -1.51 -532.707429 4 1 iter: 4 04:11:10 -3.14 -2.83 -532.674054 3 1 iter: 5 04:12:10 -3.69 -3.53 -532.672325 2 1 iter: 6 04:13:09 -4.19 -3.73 -532.672972 3 1 iter: 7 04:14:08 -4.60 -3.77 -532.670556 3 1 iter: 8 04:15:07 -4.84 -3.86 -532.671033 2 1 iter: 9 04:16:07 -5.26 -4.01 -532.670652 2 1 iter: 10 04:17:06 -5.58 -4.18 -532.670495 2 1 iter: 11 04:18:05 -5.79 -4.22 -532.670558 2 1 iter: 12 04:19:05 -6.10 -4.16 -532.670425 2 1 iter: 13 04:20:04 -6.32 -4.41 -532.669922 2 1 iter: 14 04:21:03 -6.64 -4.29 -532.670229 2 1 iter: 15 04:22:03 -6.77 -4.53 -532.670295 2 1 iter: 16 04:23:02 -7.00 -4.71 -532.670175 2 1 iter: 17 04:24:01 -7.17 -4.64 -532.670253 2 1 iter: 18 04:25:01 -7.46 -4.70 -532.670269 2 1 Converged after 18 iterations. Dipole moment: (-59.341744, -47.724407, -0.201468) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.186205 Potential: -586.735591 External: +0.000000 XC: -394.612672 Entropy (-ST): -1.531392 Local: +24.257486 -------------------------- Free energy: -533.435965 Extrapolated: -532.670269 Dipole-layer corrected work functions: 5.681799, 6.293037 eV Fermi level: -5.98742 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08318 0.48177 0 332 -6.07682 0.47315 0 333 -5.98049 0.32179 0 334 -5.91438 0.21674 1 331 -6.08332 0.48196 1 332 -5.99509 0.34611 1 333 -5.96192 0.29106 1 334 -5.90455 0.20261 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00407 -0.30971 1 O 0.00047 0.00161 0.52440 2 O -0.45318 0.00106 -0.66358 3 O 0.45317 0.00098 -0.66353 4 O 0.00375 -0.00766 -0.00721 5 O 0.00246 -0.02140 0.48373 6 O 0.02185 -0.00230 -0.06660 7 O -0.02215 -0.00147 -0.06716 8 O -0.00015 -0.00915 -0.02261 9 O 0.00063 -0.00208 0.00946 10 O -0.00066 -0.01213 0.00926 11 O -0.00280 -0.01182 0.02116 12 O 0.00096 0.01051 0.00708 13 O 0.00123 -0.00602 0.03525 14 O 0.00008 -0.02286 -0.36671 15 O 0.00006 0.01115 0.42945 16 O -0.44856 0.00002 -0.66710 17 O 0.44849 0.00008 -0.66714 18 O -0.00029 0.01746 0.00198 19 O 0.00430 -0.04964 0.56566 20 O -0.02761 -0.00261 -0.00752 21 O 0.02778 -0.00261 -0.00698 22 O 0.00172 0.00082 0.00818 23 O -0.00079 -0.00440 0.03147 24 O -0.02059 0.00587 -0.00087 25 O 0.01507 0.00707 0.01201 26 O -0.00391 0.00684 -0.03350 27 O -0.03277 0.00528 0.05718 28 O 0.02377 -0.00193 0.02446 29 O 0.00014 0.01670 -0.36655 30 O 0.00009 -0.01057 0.42906 31 O -0.45362 -0.00104 -0.66366 32 O 0.45353 -0.00100 -0.66359 33 O 0.00104 -0.00446 -0.00693 34 O 0.00257 0.00756 0.58872 35 O 0.02115 -0.00662 -0.06640 36 O -0.02107 -0.00738 -0.06677 37 O 0.00509 0.00219 0.02154 38 O -0.00554 0.00461 0.01812 39 O 0.02232 0.00725 -0.01797 40 O -0.02208 0.00661 -0.02495 41 O 0.00125 -0.01004 -0.02879 42 O 0.01197 0.00115 0.02341 43 O -0.02135 -0.00418 0.01370 44 O -0.00003 -0.00021 1.44349 45 O -0.00001 0.00327 1.41484 46 O 0.00008 0.00018 1.41572 47 Ru 0.00009 0.00010 1.62948 48 Ru -0.00008 0.02189 -2.40055 49 Ru -0.00151 -0.01170 -0.24904 50 Ru -0.00091 0.04473 -0.22374 51 Ru -0.00245 -0.01592 0.01729 52 Ru -0.00142 -0.01682 -0.01537 53 Ru 0.00112 -0.02732 0.01975 54 Ru 0.00056 -0.00127 0.00856 55 Ru 0.00011 -0.00153 1.65369 56 Ru -0.00002 -0.00219 -2.34531 57 Ru -0.00011 -0.12301 0.02771 58 Ru -0.00130 0.00797 -0.23067 59 Ru -0.00212 -0.01775 0.01750 60 Ru -0.00350 0.01109 -0.01092 61 Ru 0.00007 0.00094 1.65370 62 Ru 0.00001 -0.02042 -2.40007 63 Ru -0.00050 0.11235 0.03552 64 Ru -0.00038 -0.03648 -0.21554 65 Ru -0.00038 0.03316 0.00165 66 Ru -0.00066 0.00249 -0.00645 67 Ru -0.00464 0.01468 0.04355 68 O 0.00137 -0.01337 0.00914 69 O 0.00434 -0.01694 0.04030 70 Ti -0.00113 -0.00682 -0.00226 71 Ti -0.00529 -0.00927 0.00919 72 Ti -0.00150 0.00952 -0.02559 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197163 -0.004724 20.137877 ( 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 -0.001166 -0.005505 23.416830 ( 0.0000, 0.0000, 0.0000) 9 O 3.197607 -0.003966 22.791337 ( 0.0000, 0.0000, 0.0000) 10 O 1.247226 1.538840 21.422564 ( 0.0000, 0.0000, 0.0000) 11 O 5.148785 1.539139 21.421416 ( 0.0000, 0.0000, 0.0000) 12 O -0.001575 -0.006535 25.728777 ( 0.0000, 0.0000, 0.0000) 13 O 4.410265 1.629073 24.753940 ( 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 3.197726 3.077926 20.154914 ( 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 -0.001261 3.020938 23.398723 ( 0.0000, 0.0000, 0.0000) 23 O 3.198529 3.108568 22.632184 ( 0.0000, 0.0000, 0.0000) 24 O 1.247061 4.654932 21.421305 ( 0.0000, 0.0000, 0.0000) 25 O 5.149447 4.654861 21.419936 ( 0.0000, 0.0000, 0.0000) 26 O -0.001962 3.091277 26.015296 ( 0.0000, 0.0000, 0.0000) 27 O 4.419150 4.650270 24.760341 ( 0.0000, 0.0000, 0.0000) 28 O 1.970164 4.650785 24.754002 ( 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 3.197844 6.239082 20.155904 ( 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 -0.001379 6.283707 23.405390 ( 0.0000, 0.0000, 0.0000) 38 O 3.201218 6.205388 22.637642 ( 0.0000, 0.0000, 0.0000) 39 O 1.245245 7.774813 21.425195 ( 0.0000, 0.0000, 0.0000) 40 O 5.150377 7.775455 21.425130 ( 0.0000, 0.0000, 0.0000) 41 O -0.001075 6.217151 26.020113 ( 0.0000, 0.0000, 0.0000) 42 O 4.407876 7.678628 24.767446 ( 0.0000, 0.0000, 0.0000) 43 O 1.986347 7.678459 24.768588 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000133 -0.004766 21.462345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198034 1.489657 21.405294 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196425 -0.010798 24.888353 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001637 1.580977 24.733558 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000460 3.092708 21.459880 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198476 4.657788 21.332303 ( 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 0.000134 6.220354 21.463267 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198041 7.824193 21.404891 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000609 7.729483 24.736556 ( 0.0000, 0.0000, 0.0000) 68 O 3.197762 0.019632 26.584310 ( 0.0000, 0.0000, 0.0000) 69 O 1.981381 1.627599 24.750846 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197671 6.166701 24.451517 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196510 3.127200 24.447028 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000839 4.657080 25.083970 ( 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 04:27:10 -3.27 +inf -532.671092 2 1 iter: 2 04:28:09 -3.99 -3.54 -532.723085 3 1 iter: 3 04:29:09 -4.56 -2.78 -532.672351 3 1 iter: 4 04:30:09 -5.07 -3.79 -532.670802 3 1 iter: 5 04:31:08 -5.69 -3.90 -532.671347 2 1 iter: 6 04:32:08 -5.74 -3.89 -532.671225 2 1 iter: 7 04:33:07 -5.85 -4.10 -532.671177 2 1 iter: 8 04:34:06 -6.22 -4.18 -532.671756 2 1 iter: 9 04:35:05 -6.48 -4.09 -532.671537 2 1 iter: 10 04:36:05 -6.71 -4.28 -532.670925 2 1 iter: 11 04:37:04 -6.67 -4.28 -532.671479 2 1 iter: 12 04:38:03 -7.18 -4.50 -532.671507 2 1 iter: 13 04:39:03 -7.47 -4.51 -532.671448 2 1 Converged after 13 iterations. Dipole moment: (-59.362007, -47.604314, -0.201119) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +424.905500 Potential: -586.520134 External: +0.000000 XC: -394.556323 Entropy (-ST): -1.531126 Local: +24.265072 -------------------------- Free energy: -533.437012 Extrapolated: -532.671448 Dipole-layer corrected work functions: 5.681964, 6.292143 eV Fermi level: -5.98705 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08293 0.48191 0 332 -6.07652 0.47323 0 333 -5.98050 0.32241 0 334 -5.91392 0.21660 1 331 -6.08304 0.48206 1 332 -5.99491 0.34641 1 333 -5.96160 0.29113 1 334 -5.90426 0.20272 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00381 -0.31110 1 O 0.00036 0.00157 0.52562 2 O -0.45222 0.00117 -0.66365 3 O 0.45221 0.00110 -0.66362 4 O 0.00328 -0.00564 -0.00109 5 O 0.00105 -0.02017 0.50238 6 O 0.02175 -0.00095 -0.06500 7 O -0.02184 -0.00034 -0.06571 8 O 0.00228 -0.01584 -0.00861 9 O 0.00064 -0.00553 0.01717 10 O 0.00540 -0.00775 -0.01401 11 O -0.00933 -0.01069 -0.00882 12 O 0.00274 0.00215 0.01589 13 O 0.00860 -0.01272 0.03342 14 O 0.00004 -0.02257 -0.36756 15 O 0.00004 0.01128 0.43022 16 O -0.44756 -0.00001 -0.66714 17 O 0.44751 0.00004 -0.66720 18 O 0.00017 0.01011 0.00446 19 O 0.00254 -0.05110 0.57913 20 O -0.02697 -0.00359 -0.00819 21 O 0.02725 -0.00352 -0.00806 22 O -0.00000 0.01526 0.01544 23 O 0.00132 -0.01432 -0.01895 24 O -0.01623 0.00305 -0.01329 25 O 0.01237 0.00264 -0.00729 26 O -0.00233 0.00335 -0.01549 27 O -0.04464 0.01009 0.04885 28 O 0.02768 -0.00250 0.02967 29 O 0.00011 0.01648 -0.36750 30 O 0.00004 -0.01068 0.43056 31 O -0.45260 -0.00111 -0.66376 32 O 0.45250 -0.00107 -0.66372 33 O 0.00080 0.00248 0.00592 34 O 0.00096 0.01020 0.60334 35 O 0.02092 -0.00698 -0.06568 36 O -0.02072 -0.00761 -0.06593 37 O -0.00057 -0.00415 0.01486 38 O -0.00625 0.00652 -0.00299 39 O 0.01467 0.00702 -0.02278 40 O -0.01207 0.00528 -0.03001 41 O 0.00219 -0.00651 -0.01501 42 O 0.02221 0.00903 0.02228 43 O -0.02318 0.00989 0.01239 44 O -0.00004 0.00011 1.44067 45 O -0.00003 0.00337 1.41257 46 O 0.00006 -0.00017 1.41349 47 Ru 0.00009 0.00013 1.62843 48 Ru -0.00003 0.02135 -2.39966 49 Ru -0.00122 -0.01154 -0.25289 50 Ru -0.00082 0.04153 -0.21806 51 Ru 0.00006 -0.00825 -0.00356 52 Ru -0.00117 -0.00093 0.00776 53 Ru -0.00371 -0.02473 0.00518 54 Ru 0.00004 -0.00897 -0.01018 55 Ru 0.00009 -0.00153 1.65234 56 Ru 0.00001 -0.00206 -2.34466 57 Ru 0.00003 -0.12154 0.03375 58 Ru -0.00115 0.00889 -0.22576 59 Ru -0.00222 -0.00164 0.02639 60 Ru -0.00222 -0.00475 -0.00235 61 Ru 0.00006 0.00095 1.65240 62 Ru 0.00006 -0.02000 -2.39968 63 Ru -0.00035 0.11014 0.03306 64 Ru -0.00027 -0.03441 -0.21121 65 Ru -0.00123 0.01094 0.00608 66 Ru -0.00094 -0.00423 -0.00513 67 Ru -0.00491 0.00559 -0.01507 68 O -0.00334 -0.02031 0.02076 69 O -0.00414 -0.02366 0.04479 70 Ti -0.00209 -0.02377 0.01847 71 Ti -0.00332 0.01673 0.03215 72 Ti -0.00151 0.01449 -0.04546 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197335 -0.004904 20.137362 ( 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 -0.001174 -0.005858 23.417085 ( 0.0000, 0.0000, 0.0000) 9 O 3.197565 -0.003936 22.791962 ( 0.0000, 0.0000, 0.0000) 10 O 1.247086 1.538362 21.423477 ( 0.0000, 0.0000, 0.0000) 11 O 5.148737 1.538678 21.422914 ( 0.0000, 0.0000, 0.0000) 12 O -0.001551 -0.005775 25.729753 ( 0.0000, 0.0000, 0.0000) 13 O 4.410518 1.629123 24.756493 ( 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 3.197716 3.078496 20.155046 ( 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 -0.001056 3.020566 23.399717 ( 0.0000, 0.0000, 0.0000) 23 O 3.198415 3.108576 22.633602 ( 0.0000, 0.0000, 0.0000) 24 O 1.246262 4.655307 21.421861 ( 0.0000, 0.0000, 0.0000) 25 O 5.149930 4.655219 21.421166 ( 0.0000, 0.0000, 0.0000) 26 O -0.002208 3.091133 26.015587 ( 0.0000, 0.0000, 0.0000) 27 O 4.418006 4.650013 24.764193 ( 0.0000, 0.0000, 0.0000) 28 O 1.970753 4.650269 24.756527 ( 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 3.197890 6.238796 20.155556 ( 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 -0.000976 6.284088 23.406889 ( 0.0000, 0.0000, 0.0000) 38 O 3.200927 6.205506 22.638565 ( 0.0000, 0.0000, 0.0000) 39 O 1.246086 7.775327 21.424816 ( 0.0000, 0.0000, 0.0000) 40 O 5.149451 7.775902 21.424730 ( 0.0000, 0.0000, 0.0000) 41 O -0.001112 6.217096 26.020096 ( 0.0000, 0.0000, 0.0000) 42 O 4.408153 7.678255 24.768704 ( 0.0000, 0.0000, 0.0000) 43 O 1.985940 7.677952 24.769869 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000001 -0.005369 21.463384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197948 1.489333 21.404883 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196554 -0.011768 24.888862 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001519 1.581324 24.734656 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000337 3.092331 21.460465 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198324 4.658110 21.332285 ( 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 0.000077 6.221521 21.463680 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197993 7.824097 21.404550 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000698 7.729921 24.738790 ( 0.0000, 0.0000, 0.0000) 68 O 3.198313 0.018276 26.585041 ( 0.0000, 0.0000, 0.0000) 69 O 1.981539 1.627036 24.753896 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197682 6.165936 24.451859 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196249 3.126287 24.447793 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000921 4.657103 25.083897 ( 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 04:41:11 -3.71 +inf -532.672940 3 1 iter: 2 04:42:11 -3.64 -3.21 -533.081601 3 1 iter: 3 04:43:11 -3.86 -2.31 -532.675903 3 1 iter: 4 04:44:10 -4.55 -3.46 -532.671646 3 1 iter: 5 04:45:10 -5.41 -3.88 -532.672218 2 1 iter: 6 04:46:09 -5.65 -4.12 -532.671604 2 1 iter: 7 04:47:09 -5.94 -4.06 -532.671869 2 1 iter: 8 04:48:08 -6.19 -4.07 -532.672351 2 1 iter: 9 04:49:08 -6.46 -4.13 -532.672127 2 1 iter: 10 04:50:08 -6.79 -4.44 -532.672007 2 1 iter: 11 04:51:07 -6.80 -4.43 -532.672201 2 1 iter: 12 04:52:07 -6.85 -4.61 -532.672187 2 1 iter: 13 04:53:07 -7.13 -4.44 -532.671975 2 1 iter: 14 04:54:06 -7.54 -4.63 -532.672085 2 1 Converged after 14 iterations. Dipole moment: (-59.367705, -47.429764, -0.201505) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +424.776623 Potential: -586.419905 External: +0.000000 XC: -394.528764 Entropy (-ST): -1.531174 Local: +24.265549 -------------------------- Free energy: -533.437672 Extrapolated: -532.672085 Dipole-layer corrected work functions: 5.682073, 6.293422 eV Fermi level: -5.98775 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08357 0.48185 0 332 -6.07723 0.47325 0 333 -5.98141 0.32278 0 334 -5.91454 0.21650 1 331 -6.08375 0.48208 1 332 -5.99562 0.34644 1 333 -5.96226 0.29108 1 334 -5.90509 0.20292 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00386 -0.31045 1 O 0.00023 0.00118 0.52550 2 O -0.45225 0.00090 -0.66383 3 O 0.45224 0.00084 -0.66380 4 O 0.00206 -0.00061 0.00639 5 O 0.00075 -0.02030 0.50132 6 O 0.02155 -0.00066 -0.06506 7 O -0.02160 -0.00028 -0.06552 8 O 0.00204 -0.01413 -0.00110 9 O 0.00062 -0.00838 0.01324 10 O 0.00353 -0.00225 -0.01756 11 O -0.00625 -0.00643 -0.01674 12 O 0.00188 -0.00413 0.01785 13 O 0.00826 -0.00701 0.02741 14 O 0.00001 -0.02208 -0.36695 15 O 0.00004 0.01135 0.43042 16 O -0.44766 0.00030 -0.66730 17 O 0.44761 0.00033 -0.66735 18 O 0.00009 0.00056 0.00255 19 O 0.00157 -0.05283 0.58182 20 O -0.02697 -0.00345 -0.00915 21 O 0.02724 -0.00330 -0.00895 22 O -0.00115 0.02034 0.00973 23 O 0.00091 -0.01672 -0.03529 24 O -0.00508 0.00161 -0.01275 25 O 0.00301 0.00039 -0.01101 26 O -0.00253 0.00951 -0.01381 27 O -0.04084 0.01714 0.03359 28 O 0.02274 -0.00237 0.03482 29 O 0.00008 0.01615 -0.36710 30 O 0.00000 -0.01020 0.43061 31 O -0.45252 -0.00116 -0.66395 32 O 0.45244 -0.00112 -0.66392 33 O -0.00004 0.00304 0.00974 34 O 0.00048 0.01250 0.60304 35 O 0.02146 -0.00722 -0.06697 36 O -0.02132 -0.00772 -0.06682 37 O -0.00348 -0.00830 -0.00582 38 O -0.00648 0.00460 -0.01311 39 O 0.00412 0.00512 -0.01795 40 O -0.00196 0.00282 -0.02280 41 O 0.00276 -0.00707 -0.00371 42 O 0.01287 0.00916 0.01765 43 O -0.00949 0.01375 0.00850 44 O -0.00006 -0.00030 1.44042 45 O -0.00004 0.00348 1.41244 46 O 0.00003 0.00011 1.41348 47 Ru 0.00007 -0.00032 1.62807 48 Ru 0.00004 0.02065 -2.39953 49 Ru -0.00083 -0.01185 -0.26033 50 Ru -0.00059 0.03913 -0.21719 51 Ru 0.00183 0.00411 -0.00411 52 Ru -0.00103 0.00252 0.02648 53 Ru -0.00221 -0.01814 0.02090 54 Ru -0.00234 -0.01519 -0.01420 55 Ru 0.00006 -0.00142 1.65169 56 Ru 0.00006 -0.00164 -2.34462 57 Ru -0.00002 -0.12001 0.03289 58 Ru -0.00086 0.00944 -0.22440 59 Ru -0.00112 0.00354 0.03096 60 Ru -0.00175 -0.00971 0.01271 61 Ru 0.00004 0.00131 1.65194 62 Ru 0.00012 -0.01977 -2.40050 63 Ru -0.00023 0.10851 0.02850 64 Ru -0.00020 -0.03250 -0.21182 65 Ru 0.00010 -0.00448 0.01706 66 Ru -0.00043 0.00009 0.00432 67 Ru -0.00159 0.00071 -0.03673 68 O -0.00425 -0.02751 0.01241 69 O -0.00612 -0.01417 0.03752 70 Ti -0.00470 -0.01638 0.03418 71 Ti -0.00079 0.01205 0.04412 72 Ti -0.00235 0.01039 -0.04033 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197624 -0.004915 20.136968 ( 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 -0.001146 -0.006605 23.418031 ( 0.0000, 0.0000, 0.0000) 9 O 3.197522 -0.004084 22.792797 ( 0.0000, 0.0000, 0.0000) 10 O 1.246902 1.537730 21.424840 ( 0.0000, 0.0000, 0.0000) 11 O 5.148605 1.537996 21.425182 ( 0.0000, 0.0000, 0.0000) 12 O -0.001529 -0.004930 25.732074 ( 0.0000, 0.0000, 0.0000) 13 O 4.411069 1.628996 24.760698 ( 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 3.197713 3.079330 20.155511 ( 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 -0.000754 3.020357 23.401362 ( 0.0000, 0.0000, 0.0000) 23 O 3.198195 3.108326 22.636005 ( 0.0000, 0.0000, 0.0000) 24 O 1.245141 4.655894 21.422848 ( 0.0000, 0.0000, 0.0000) 25 O 5.150532 4.655750 21.423225 ( 0.0000, 0.0000, 0.0000) 26 O -0.002692 3.091450 26.015554 ( 0.0000, 0.0000, 0.0000) 27 O 4.415592 4.650028 24.770481 ( 0.0000, 0.0000, 0.0000) 28 O 1.971989 4.649499 24.761062 ( 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 3.197950 6.238195 20.155409 ( 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 -0.000373 6.284532 23.409015 ( 0.0000, 0.0000, 0.0000) 38 O 3.200340 6.205795 22.640011 ( 0.0000, 0.0000, 0.0000) 39 O 1.247260 7.776267 21.424206 ( 0.0000, 0.0000, 0.0000) 40 O 5.148139 7.776678 21.424150 ( 0.0000, 0.0000, 0.0000) 41 O -0.001105 6.216765 26.020303 ( 0.0000, 0.0000, 0.0000) 42 O 4.408706 7.677787 24.770801 ( 0.0000, 0.0000, 0.0000) 43 O 1.985356 7.677419 24.771955 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000162 -0.005964 21.465193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197803 1.489039 21.405145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196783 -0.013597 24.890240 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001393 1.581438 24.736217 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000143 3.091928 21.462014 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198058 4.658364 21.332965 ( 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 0.000003 6.223013 21.464771 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197909 7.823979 21.404172 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000776 7.730435 24.741794 ( 0.0000, 0.0000, 0.0000) 68 O 3.199224 0.015497 26.586413 ( 0.0000, 0.0000, 0.0000) 69 O 1.981655 1.625851 24.759048 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197594 6.164546 24.453109 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195838 3.124854 24.450306 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001097 4.657363 25.083089 ( 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 04:56:15 -3.28 +inf -532.673196 3 1 iter: 2 04:57:15 -3.72 -3.30 -532.894342 3 1 iter: 3 04:58:14 -4.08 -2.45 -532.672654 3 1 iter: 4 04:59:14 -4.83 -3.68 -532.671753 3 1 iter: 5 05:00:14 -5.41 -3.79 -532.672769 2 1 iter: 6 05:01:14 -5.55 -3.89 -532.671833 3 1 iter: 7 05:02:13 -5.78 -3.98 -532.672081 2 1 iter: 8 05:03:13 -5.96 -3.98 -532.673308 2 1 iter: 9 05:04:12 -6.30 -3.76 -532.672552 2 1 iter: 10 05:05:12 -6.49 -4.20 -532.672415 2 1 iter: 11 05:06:12 -6.20 -4.25 -532.672834 2 1 iter: 12 05:07:11 -6.84 -4.29 -532.672408 2 1 iter: 13 05:08:11 -6.86 -4.34 -532.672606 2 1 iter: 14 05:09:11 -7.16 -4.49 -532.672490 2 1 iter: 15 05:10:10 -7.13 -4.63 -532.672346 2 1 iter: 16 05:11:10 -7.69 -4.78 -532.672404 2 1 Converged after 16 iterations. Dipole moment: (-59.373580, -47.068218, -0.202290) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +424.452039 Potential: -586.162375 External: +0.000000 XC: -394.464596 Entropy (-ST): -1.531741 Local: +24.268400 -------------------------- Free energy: -533.438274 Extrapolated: -532.672404 Dipole-layer corrected work functions: 5.681747, 6.295477 eV Fermi level: -5.98861 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08418 0.48150 0 332 -6.07836 0.47363 0 333 -5.98242 0.32302 0 334 -5.91543 0.21652 1 331 -6.08486 0.48242 1 332 -5.99672 0.34683 1 333 -5.96303 0.29094 1 334 -5.90620 0.20326 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00356 -0.31017 1 O 0.00000 0.00170 0.52548 2 O -0.45190 0.00120 -0.66355 3 O 0.45189 0.00118 -0.66353 4 O 0.00036 0.00368 0.01438 5 O -0.00002 -0.01923 0.50695 6 O 0.02152 0.00014 -0.06500 7 O -0.02152 0.00029 -0.06514 8 O 0.00211 -0.00926 0.01209 9 O 0.00006 -0.00875 0.01415 10 O 0.00109 0.00723 -0.02217 11 O -0.00288 0.00271 -0.02791 12 O 0.00082 -0.01150 0.01511 13 O 0.00624 -0.00467 0.01816 14 O 0.00003 -0.02184 -0.36677 15 O 0.00001 0.01138 0.43066 16 O -0.44741 -0.00003 -0.66708 17 O 0.44735 -0.00002 -0.66713 18 O -0.00011 -0.01098 0.00518 19 O 0.00005 -0.05398 0.59147 20 O -0.02711 -0.00389 -0.00970 21 O 0.02733 -0.00372 -0.00951 22 O -0.00285 0.02744 0.00849 23 O -0.00047 -0.01729 -0.03891 24 O 0.00795 -0.00143 -0.01290 25 O -0.00622 -0.00319 -0.01650 26 O -0.00270 0.01526 -0.01122 27 O -0.01822 0.01975 -0.00377 28 O 0.01543 0.00025 0.03414 29 O 0.00007 0.01593 -0.36661 30 O -0.00007 -0.01074 0.43083 31 O -0.45222 -0.00113 -0.66378 32 O 0.45214 -0.00110 -0.66377 33 O -0.00133 0.00392 0.01746 34 O -0.00045 0.01471 0.61021 35 O 0.02179 -0.00742 -0.06680 36 O -0.02163 -0.00775 -0.06631 37 O -0.00690 -0.01674 -0.02580 38 O -0.00748 0.00310 -0.01570 39 O -0.01188 0.00041 -0.00945 40 O 0.01400 -0.00208 -0.01201 41 O 0.00317 -0.00640 0.00633 42 O -0.00193 0.00564 0.00817 43 O 0.01037 0.01707 0.00091 44 O -0.00010 0.00041 1.44125 45 O -0.00007 0.00360 1.41341 46 O -0.00000 -0.00081 1.41477 47 Ru 0.00006 0.00020 1.62858 48 Ru 0.00012 0.02058 -2.39724 49 Ru -0.00006 -0.01154 -0.26306 50 Ru -0.00028 0.03823 -0.21247 51 Ru 0.00309 0.01270 -0.02094 52 Ru 0.00003 0.00505 0.03788 53 Ru -0.00209 -0.00250 0.02672 54 Ru -0.00249 -0.01535 -0.00024 55 Ru 0.00002 -0.00142 1.65183 56 Ru 0.00011 -0.00217 -2.34225 57 Ru -0.00013 -0.11724 0.03868 58 Ru -0.00039 0.00838 -0.21772 59 Ru -0.00030 0.01367 0.01469 60 Ru -0.00060 -0.01622 0.02067 61 Ru 0.00003 0.00085 1.65211 62 Ru 0.00020 -0.01915 -2.39771 63 Ru -0.00003 0.10575 0.02895 64 Ru -0.00024 -0.03082 -0.20803 65 Ru 0.00082 -0.02246 0.00646 66 Ru -0.00003 0.00312 0.01077 67 Ru 0.00231 -0.00552 -0.05371 68 O -0.00668 -0.04070 0.01637 69 O -0.01152 -0.00198 0.02553 70 Ti -0.00745 -0.01025 0.04553 71 Ti 0.00223 0.00511 0.04937 72 Ti -0.00292 0.00674 -0.02405 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197777 -0.004895 20.137222 ( 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 -0.001052 -0.007065 23.418637 ( 0.0000, 0.0000, 0.0000) 9 O 3.197519 -0.004302 22.793475 ( 0.0000, 0.0000, 0.0000) 10 O 1.246933 1.537593 21.424938 ( 0.0000, 0.0000, 0.0000) 11 O 5.148392 1.537743 21.425612 ( 0.0000, 0.0000, 0.0000) 12 O -0.001488 -0.005052 25.733787 ( 0.0000, 0.0000, 0.0000) 13 O 4.411397 1.628436 24.762644 ( 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 3.197721 3.079713 20.155953 ( 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 -0.000667 3.020998 23.402531 ( 0.0000, 0.0000, 0.0000) 23 O 3.198077 3.107770 22.637249 ( 0.0000, 0.0000, 0.0000) 24 O 1.244643 4.656108 21.423012 ( 0.0000, 0.0000, 0.0000) 25 O 5.150819 4.655915 21.423829 ( 0.0000, 0.0000, 0.0000) 26 O -0.002985 3.092073 26.014815 ( 0.0000, 0.0000, 0.0000) 27 O 4.413949 4.650672 24.772975 ( 0.0000, 0.0000, 0.0000) 28 O 1.973038 4.649378 24.763459 ( 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 3.197960 6.237989 20.155899 ( 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 -0.000212 6.284212 23.409708 ( 0.0000, 0.0000, 0.0000) 38 O 3.199896 6.206033 22.640797 ( 0.0000, 0.0000, 0.0000) 39 O 1.247632 7.776760 21.423693 ( 0.0000, 0.0000, 0.0000) 40 O 5.147751 7.777046 21.423549 ( 0.0000, 0.0000, 0.0000) 41 O -0.001008 6.216342 26.020446 ( 0.0000, 0.0000, 0.0000) 42 O 4.409176 7.677747 24.771744 ( 0.0000, 0.0000, 0.0000) 43 O 1.984999 7.677545 24.772684 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000183 -0.005984 21.465547 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197741 1.488934 21.406019 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196808 -0.014757 24.891343 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001371 1.581088 24.737091 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000040 3.091920 21.463219 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197920 4.658196 21.333704 ( 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 -0.000019 6.223340 21.465101 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197865 7.823946 21.404245 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000798 7.730484 24.742367 ( 0.0000, 0.0000, 0.0000) 68 O 3.199490 0.013540 26.587544 ( 0.0000, 0.0000, 0.0000) 69 O 1.981506 1.624836 24.761617 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197400 6.163764 24.454462 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195660 3.124384 24.452663 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001221 4.657924 25.081837 ( 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 05:13:19 -3.69 +inf -532.742776 2 1 iter: 2 05:14:19 -2.60 -2.64 -538.820545 3 1 iter: 3 05:15:19 -2.81 -1.71 -532.694311 3 1 iter: 4 05:16:19 -3.66 -2.96 -532.685866 3 1 iter: 5 05:17:18 -4.19 -3.31 -532.675606 3 1 iter: 6 05:18:18 -4.50 -3.52 -532.673502 2 1 iter: 7 05:19:17 -4.91 -3.97 -532.672354 2 1 iter: 8 05:20:17 -5.48 -4.04 -532.674043 3 1 iter: 9 05:21:16 -5.61 -3.81 -532.672256 2 1 iter: 10 05:22:16 -5.97 -4.21 -532.672649 2 1 iter: 11 05:23:15 -6.25 -4.30 -532.672554 2 1 iter: 12 05:24:15 -6.42 -4.31 -532.672502 2 1 iter: 13 05:25:14 -6.75 -4.62 -532.672329 2 1 iter: 14 05:26:14 -7.04 -4.67 -532.672330 2 1 iter: 15 05:27:14 -7.35 -4.86 -532.672554 2 1 iter: 16 05:28:13 -7.37 -4.56 -532.672318 2 1 iter: 17 05:29:13 -7.70 -4.95 -532.672326 2 1 Converged after 17 iterations. Dipole moment: (-59.373871, -46.782443, -0.202097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +424.171706 Potential: -585.931169 External: +0.000000 XC: -394.414673 Entropy (-ST): -1.532667 Local: +24.268144 -------------------------- Free energy: -533.438660 Extrapolated: -532.672326 Dipole-layer corrected work functions: 5.682063, 6.295207 eV Fermi level: -5.98863 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.08443 0.48181 0 332 -6.07802 0.47312 0 333 -5.98239 0.32293 0 334 -5.91547 0.21656 1 331 -6.08450 0.48190 1 332 -5.99652 0.34646 1 333 -5.96296 0.29078 1 334 -5.90644 0.20356 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00350 -0.31058 1 O -0.00011 0.00152 0.52586 2 O -0.45260 0.00112 -0.66316 3 O 0.45258 0.00112 -0.66315 4 O -0.00123 0.00586 0.01227 5 O -0.00011 -0.01822 0.50830 6 O 0.02099 0.00031 -0.06500 7 O -0.02093 0.00029 -0.06495 8 O 0.00122 -0.00079 0.01378 9 O -0.00033 -0.00787 0.01201 10 O -0.00348 0.01239 -0.01693 11 O 0.00406 0.00954 -0.02666 12 O 0.00014 -0.01587 -0.00327 13 O -0.00287 -0.00287 0.00558 14 O 0.00004 -0.02171 -0.36719 15 O 0.00001 0.01144 0.43112 16 O -0.44815 0.00007 -0.66670 17 O 0.44810 0.00007 -0.66675 18 O -0.00027 -0.02074 0.00327 19 O -0.00057 -0.05408 0.59836 20 O -0.02760 -0.00366 -0.01013 21 O 0.02782 -0.00351 -0.00995 22 O -0.00407 0.02419 0.00190 23 O -0.00088 -0.00906 -0.02450 24 O 0.01763 -0.00447 -0.00934 25 O -0.01391 -0.00511 -0.01714 26 O -0.00238 0.01968 -0.01038 27 O 0.01160 0.01151 -0.03079 28 O -0.00008 0.00272 0.01875 29 O 0.00007 0.01604 -0.36700 30 O -0.00009 -0.01063 0.43090 31 O -0.45293 -0.00116 -0.66345 32 O 0.45286 -0.00113 -0.66345 33 O -0.00191 0.00280 0.01362 34 O -0.00065 0.01544 0.61152 35 O 0.02122 -0.00765 -0.06661 36 O -0.02107 -0.00787 -0.06597 37 O -0.00818 -0.01378 -0.03850 38 O -0.00618 -0.00045 -0.00757 39 O -0.02232 -0.00641 -0.00007 40 O 0.02400 -0.00803 -0.00073 41 O 0.00287 -0.00410 0.00239 42 O -0.01709 -0.00225 -0.00187 43 O 0.02181 0.00992 -0.00631 44 O -0.00012 0.00020 1.43791 45 O -0.00007 0.00371 1.41031 46 O -0.00002 -0.00081 1.41173 47 Ru 0.00006 0.00013 1.63010 48 Ru 0.00015 0.02045 -2.39961 49 Ru 0.00032 -0.01111 -0.25958 50 Ru -0.00021 0.03931 -0.21080 51 Ru 0.00245 0.01302 -0.02197 52 Ru 0.00013 0.00549 0.03165 53 Ru 0.00085 0.00509 0.03239 54 Ru -0.00231 -0.01196 0.01066 55 Ru 0.00000 -0.00136 1.65311 56 Ru 0.00012 -0.00217 -2.34436 57 Ru -0.00015 -0.11625 0.04284 58 Ru -0.00024 0.00695 -0.21576 59 Ru -0.00016 0.01179 -0.00160 60 Ru 0.00021 -0.01192 0.02571 61 Ru 0.00002 0.00087 1.65351 62 Ru 0.00022 -0.01899 -2.39988 63 Ru 0.00008 0.10478 0.03371 64 Ru -0.00032 -0.03102 -0.20730 65 Ru 0.00080 -0.02122 -0.00164 66 Ru 0.00070 0.00172 0.01502 67 Ru 0.00375 -0.00374 -0.03811 68 O -0.00912 -0.04021 0.01475 69 O -0.00691 0.01064 0.00712 70 Ti -0.00782 0.00255 0.03124 71 Ti 0.00400 -0.01239 0.02735 72 Ti -0.00330 -0.00074 -0.00852 Writing to Ti-BCD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.767 2.767 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 355.966 355.966 1.1% | Hamiltonian: 14.405 0.003 0.0% | Atomic: 1.815 0.023 0.0% | XC Correction: 1.792 1.792 0.0% | Calculate atomic Hamiltonians: 0.216 0.216 0.0% | Communicate: 6.071 6.071 0.0% | Hartree integrate/restrict: 0.137 0.137 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.833 1.420 0.0% | Communicate bwd 0: 0.436 0.436 0.0% | Communicate bwd 1: 0.494 0.494 0.0% | Communicate fwd 0: 0.402 0.402 0.0% | Communicate fwd 1: 0.525 0.525 0.0% | fft: 0.262 0.262 0.0% | fft2: 0.295 0.295 0.0% | XC 3D grid: 2.314 2.314 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 49.234 4.530 0.0% | LCAO eigensolver: 22.112 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.683 6.683 0.0% | Orbital Layouts: 15.341 15.341 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 19.109 19.109 0.1% | Set positions (LCAO WFS): 3.484 2.762 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: 0.385 0.385 0.0% | mktci: 0.331 0.331 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 31360.933 1.493 0.0% | Davidson: 30842.249 5352.751 16.3% |------| Apply hamiltonian: 798.140 798.140 2.4% || Subspace diag: 4538.115 0.329 0.0% | calc_h_matrix: 1816.572 1229.684 3.7% || Apply hamiltonian: 586.888 586.888 1.8% || diagonalize: 303.719 303.719 0.9% | rotate_psi: 2417.495 2417.495 7.4% |--| calc. matrices: 12856.840 9219.070 28.1% |----------| Apply hamiltonian: 3637.770 3637.770 11.1% |---| diagonalize: 2571.185 2571.185 7.8% |--| rotate_psi: 4725.218 4725.218 14.4% |-----| Density: 64.286 0.017 0.0% | Atomic density matrices: 8.383 8.383 0.0% | Mix: 2.711 2.711 0.0% | Multipole moments: 0.546 0.546 0.0% | Pseudo density: 52.628 52.616 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 315.172 0.073 0.0% | Atomic: 39.668 0.500 0.0% | XC Correction: 39.168 39.168 0.1% | Calculate atomic Hamiltonians: 4.786 4.786 0.0% | Communicate: 131.745 131.745 0.4% | Hartree integrate/restrict: 3.029 3.029 0.0% | Poisson: 84.273 31.306 0.1% | Communicate bwd 0: 9.596 9.596 0.0% | Communicate bwd 1: 10.798 10.798 0.0% | Communicate fwd 0: 8.854 8.854 0.0% | Communicate fwd 1: 11.554 11.554 0.0% | fft: 5.718 5.718 0.0% | fft2: 6.446 6.446 0.0% | XC 3D grid: 51.305 51.305 0.2% | vbar: 0.294 0.294 0.0% | Orthonormalize: 137.733 0.032 0.0% | calc_s_matrix: 24.339 24.339 0.1% | inverse-cholesky: 61.304 61.304 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 52.054 52.054 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1079.366 1079.366 3.3% || ------------------------------------------------------------------- Total: 32862.706 100.0% Memory usage: 493.77 MiB Date: Thu Dec 9 05:29:29 2021