___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node507.cluster Date: Sun Jan 30 10:24:04 2022 Arch: x86_64 Pid: 18641 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: -2760149.637727 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: 81.73 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197779 -0.003948 20.129246 ( 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 0.000480 -0.008620 23.370758 ( 0.0000, 0.0000, 0.0000) 9 O 3.197369 -0.008464 22.779325 ( 0.0000, 0.0000, 0.0000) 10 O 1.243024 1.532566 21.404209 ( 0.0000, 0.0000, 0.0000) 11 O 5.152297 1.532690 21.404684 ( 0.0000, 0.0000, 0.0000) 12 O 0.000114 -0.001938 25.714027 ( 0.0000, 0.0000, 0.0000) 13 O 4.436397 1.526712 24.719257 ( 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 3.197695 3.107008 20.166592 ( 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 0.000719 2.995275 23.369944 ( 0.0000, 0.0000, 0.0000) 23 O 3.197604 3.082460 22.543714 ( 0.0000, 0.0000, 0.0000) 24 O 1.224421 4.654673 21.440256 ( 0.0000, 0.0000, 0.0000) 25 O 5.170951 4.654726 21.440631 ( 0.0000, 0.0000, 0.0000) 26 O 0.000163 3.004576 25.962164 ( 0.0000, 0.0000, 0.0000) 27 O 4.499540 4.663227 24.784713 ( 0.0000, 0.0000, 0.0000) 28 O 1.896676 4.663241 24.785570 ( 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 3.197731 6.207327 20.166784 ( 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 0.000596 6.319607 23.373823 ( 0.0000, 0.0000, 0.0000) 38 O 3.197625 6.229112 22.542622 ( 0.0000, 0.0000, 0.0000) 39 O 1.242537 7.784027 21.403721 ( 0.0000, 0.0000, 0.0000) 40 O 5.152816 7.784054 21.404042 ( 0.0000, 0.0000, 0.0000) 41 O 4.434586 7.792204 24.729886 ( 0.0000, 0.0000, 0.0000) 42 O 1.961949 7.792225 24.731552 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000043 -0.005510 21.410067 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197629 1.494920 21.462680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198306 -0.001520 24.986655 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000306 1.571083 24.696992 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000026 3.089859 21.453753 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197689 4.655984 21.443268 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000016 6.224523 21.454267 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197665 7.815864 21.461920 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000447 7.749661 24.699698 ( 0.0000, 0.0000, 0.0000) 67 O 3.200858 0.013520 26.659324 ( 0.0000, 0.0000, 0.0000) 68 O 1.959699 1.526365 24.720561 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198165 6.160696 25.170772 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198131 3.162191 25.155387 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000331 4.665781 25.088112 ( 0.0000, 0.0000, 0.0000) 72 O 3.198822 3.005188 26.791256 ( 0.0000, 0.0000, 0.0000) 73 O 3.199251 6.295284 26.808446 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:25:58 +0.47 +inf -719.588259 3 1 iter: 2 10:26:53 +1.77 -1.01 -1818.479635 36 1 iter: 3 10:27:48 +0.16 -0.65 -586.509413 38 1 iter: 4 10:28:42 +1.07 -1.11 -620.667713 38 1 iter: 5 10:29:37 +0.84 -1.11 -599.984891 36 1 iter: 6 10:30:32 +0.50 -1.16 -611.912748 36 1 iter: 7 10:31:27 -0.73 -1.17 -580.999499 37 1 iter: 8 10:32:22 -0.49 -1.19 -544.019429 37 1 iter: 9 10:33:16 -0.51 -1.38 -548.344129 38 1 iter: 10 10:34:11 -0.77 -1.35 -538.650440 38 1 iter: 11 10:35:05 -1.00 -1.47 -537.118705 4 1 iter: 12 10:36:00 -1.19 -1.50 -536.123405 4 1 iter: 13 10:36:54 -1.26 -1.55 -538.223876 4 1 iter: 14 10:37:49 -1.37 -1.54 -536.477099 3 1 iter: 15 10:38:43 -1.67 -1.61 -534.957491 3 1 iter: 16 10:39:38 -1.79 -1.73 -535.408431 3 1 iter: 17 10:40:32 -2.05 -1.81 -537.082777 37 1 iter: 18 10:41:27 -2.29 -1.76 -535.240631 3 1 iter: 19 10:42:22 -2.43 -1.95 -534.444908 4 1 iter: 20 10:43:17 -2.66 -2.31 -534.554756 2 1 iter: 21 10:44:11 -2.69 -2.28 -534.598110 3 1 iter: 22 10:45:06 -3.15 -2.33 -534.384187 3 1 iter: 23 10:46:00 -3.21 -2.51 -534.385531 3 1 iter: 24 10:46:54 -3.38 -2.57 -534.404001 3 1 iter: 25 10:47:49 -3.55 -2.58 -534.332179 3 1 iter: 26 10:48:44 -3.76 -2.78 -534.351200 3 1 iter: 27 10:49:38 -3.93 -2.79 -534.357541 3 1 iter: 28 10:50:33 -4.08 -2.80 -534.335346 3 1 iter: 29 10:51:28 -4.41 -2.90 -534.343001 3 1 iter: 30 10:52:22 -4.77 -2.94 -534.347497 3 1 iter: 31 10:53:17 -4.63 -2.95 -534.336885 3 1 iter: 32 10:54:12 -4.65 -3.03 -534.350735 3 1 iter: 33 10:55:06 -4.64 -3.01 -534.340745 3 1 iter: 34 10:56:01 -4.43 -3.22 -534.340814 2 1 iter: 35 10:56:55 -4.70 -3.05 -534.341545 3 1 iter: 36 10:57:49 -5.03 -3.34 -534.338184 3 1 iter: 37 10:58:44 -5.22 -3.54 -534.335012 3 1 iter: 38 10:59:39 -5.38 -3.43 -534.340626 3 1 iter: 39 11:00:34 -5.70 -3.60 -534.336135 2 1 iter: 40 11:01:29 -5.59 -3.68 -534.335892 2 1 iter: 41 11:02:23 -5.23 -3.73 -534.336968 2 1 iter: 42 11:03:18 -5.57 -3.83 -534.336008 2 1 iter: 43 11:04:13 -6.01 -3.94 -534.335905 2 1 iter: 44 11:05:07 -5.76 -4.00 -534.346294 3 1 iter: 45 11:06:02 -5.75 -3.35 -534.336238 3 1 iter: 46 11:06:56 -6.45 -4.14 -534.336502 2 1 iter: 47 11:07:51 -6.50 -4.38 -534.336861 2 1 iter: 48 11:08:46 -6.80 -4.58 -534.336746 2 1 iter: 49 11:09:40 -6.84 -4.51 -534.336811 2 1 iter: 50 11:10:35 -7.14 -4.80 -534.336892 2 1 iter: 51 11:11:30 -7.41 -4.78 -534.336718 2 1 Converged after 51 iterations. Dipole moment: (-57.194794, -47.256212, -0.548330) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.624867 Potential: -582.454670 External: +0.000000 XC: -394.377734 Entropy (-ST): -1.616706 Local: +24.679171 -------------------------- Free energy: -535.145071 Extrapolated: -534.336718 Dipole-layer corrected work functions: 5.685788, 7.349373 eV Fermi level: -6.51758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.61464 0.48349 0 335 -6.51109 0.32253 0 336 -6.50610 0.31422 0 337 -6.47079 0.25674 1 334 -6.60442 0.46961 1 335 -6.53060 0.35501 1 336 -6.49192 0.29079 1 337 -6.44108 0.21171 No gap Forces in eV/Ang: 0 O 0.00001 0.00406 -0.29007 1 O -0.00008 0.00228 0.47447 2 O -0.45716 -0.00523 -0.66133 3 O 0.45716 -0.00522 -0.66133 4 O -0.00024 0.00055 -0.03963 5 O -0.00065 0.20814 0.24577 6 O 0.00545 0.03209 -0.07976 7 O -0.00540 0.03203 -0.07975 8 O 0.00208 0.08313 -0.42684 9 O 0.00068 0.02361 -0.00254 10 O 0.07835 0.06852 0.01295 11 O -0.07732 0.06696 0.01340 12 O -0.00056 -0.30301 0.32220 13 O -0.11145 0.16669 0.08089 14 O -0.00003 0.01476 -0.36618 15 O 0.00001 -0.00137 0.51486 16 O -0.44590 -0.00218 -0.64854 17 O 0.44591 -0.00219 -0.64855 18 O 0.00027 -0.00341 -0.00142 19 O -0.00069 -0.06004 0.55593 20 O -0.04111 -0.00506 -0.04100 21 O 0.04116 -0.00502 -0.04106 22 O -0.00018 0.33933 0.39505 23 O -0.00029 0.02413 0.13368 24 O 0.02842 0.03455 -0.01074 25 O -0.02786 0.03411 -0.01271 26 O 0.00030 1.53700 -0.33192 27 O 0.90776 0.59918 0.40580 28 O -0.91083 0.59990 0.40140 29 O -0.00002 0.03348 -0.35786 30 O -0.00001 0.00522 0.51517 31 O -0.45917 0.00577 -0.66173 32 O 0.45917 0.00577 -0.66173 33 O 0.00002 0.01916 0.00970 34 O -0.00060 0.07230 0.50414 35 O -0.00078 -0.04132 -0.07891 36 O 0.00083 -0.04128 -0.07885 37 O 0.00129 -0.36744 0.98969 38 O -0.00014 -0.02576 0.11918 39 O 0.00122 -0.04846 -0.02540 40 O -0.00128 -0.04946 -0.02519 41 O 0.10287 -0.44781 0.36855 42 O -0.10577 -0.44961 0.36744 43 O -0.00002 0.00161 1.48689 44 O -0.00000 -0.01072 1.41188 45 O -0.00000 0.01417 1.41300 46 Ru -0.00002 -0.00434 1.63098 47 Ru 0.00003 0.08190 -2.42200 48 Ru 0.00025 -0.00383 -0.03733 49 Ru 0.00015 0.09183 -0.34206 50 Ru 0.00052 -0.50169 0.26277 51 Ru 0.00054 -0.01606 -0.00315 52 Ru 0.00071 0.04459 -0.32904 53 Ru 0.00088 -0.83870 -0.18479 54 Ru -0.00002 -0.00813 1.64747 55 Ru -0.00000 -0.00164 -2.38176 56 Ru -0.00007 -0.11634 0.28404 57 Ru 0.00015 -0.01177 -0.24151 58 Ru 0.00012 0.09225 -0.23963 59 Ru -0.00002 0.03358 -0.07452 60 Ru -0.00001 0.00920 1.64904 61 Ru 0.00003 -0.08356 -2.42191 62 Ru -0.00000 0.09121 0.28264 63 Ru 0.00009 -0.19023 -0.31870 64 Ru 0.00013 -0.09750 -0.15115 65 Ru 0.00015 0.01621 -0.00524 66 Ru 0.00040 1.73061 -1.07106 67 O -0.00186 -0.03567 0.26957 68 O 0.11254 0.16667 0.07588 69 Ti 0.00061 0.67646 -0.33022 70 Ti -0.00119 -0.87667 0.25639 71 Ti -0.00288 -2.46775 -1.18880 72 O -0.00497 0.14378 -0.16042 73 O 0.00728 -0.08631 0.12220 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197776 -0.003940 20.128680 ( 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 0.000509 -0.007432 23.364660 ( 0.0000, 0.0000, 0.0000) 9 O 3.197379 -0.008127 22.779289 ( 0.0000, 0.0000, 0.0000) 10 O 1.244144 1.533545 21.404394 ( 0.0000, 0.0000, 0.0000) 11 O 5.151193 1.533646 21.404875 ( 0.0000, 0.0000, 0.0000) 12 O 0.000106 -0.006267 25.718630 ( 0.0000, 0.0000, 0.0000) 13 O 4.434805 1.529094 24.720412 ( 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 3.197698 3.106960 20.166572 ( 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 0.000716 3.000123 23.375588 ( 0.0000, 0.0000, 0.0000) 23 O 3.197600 3.082804 22.545623 ( 0.0000, 0.0000, 0.0000) 24 O 1.224827 4.655167 21.440102 ( 0.0000, 0.0000, 0.0000) 25 O 5.170553 4.655213 21.440449 ( 0.0000, 0.0000, 0.0000) 26 O 0.000167 3.026534 25.957423 ( 0.0000, 0.0000, 0.0000) 27 O 4.512508 4.671786 24.790510 ( 0.0000, 0.0000, 0.0000) 28 O 1.883664 4.671811 24.791304 ( 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 3.197731 6.207601 20.166923 ( 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 0.000614 6.314358 23.387961 ( 0.0000, 0.0000, 0.0000) 38 O 3.197623 6.228744 22.544325 ( 0.0000, 0.0000, 0.0000) 39 O 1.242555 7.783334 21.403359 ( 0.0000, 0.0000, 0.0000) 40 O 5.152797 7.783347 21.403683 ( 0.0000, 0.0000, 0.0000) 41 O 4.436055 7.785807 24.735151 ( 0.0000, 0.0000, 0.0000) 42 O 1.960439 7.785802 24.736801 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000036 -0.012677 21.413821 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197637 1.494691 21.462635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198316 -0.000883 24.981954 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000318 1.559102 24.694352 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000028 3.091177 21.450329 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197689 4.656464 21.442204 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000018 6.223130 21.452107 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197667 7.816096 21.461845 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000453 7.774384 24.684397 ( 0.0000, 0.0000, 0.0000) 67 O 3.200831 0.013011 26.663175 ( 0.0000, 0.0000, 0.0000) 68 O 1.961306 1.528746 24.721645 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198174 6.170359 25.166054 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198114 3.149667 25.159049 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000290 4.630527 25.071129 ( 0.0000, 0.0000, 0.0000) 72 O 3.198751 3.007242 26.788964 ( 0.0000, 0.0000, 0.0000) 73 O 3.199355 6.294051 26.810192 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:13:38 -1.76 +inf -535.026248 4 1 iter: 2 11:14:33 -2.03 -2.42 -551.962030 4 1 iter: 3 11:15:28 -2.39 -1.50 -534.710893 4 1 iter: 4 11:16:22 -2.90 -2.63 -534.677915 3 1 iter: 5 11:17:17 -3.61 -2.75 -534.643507 3 1 iter: 6 11:18:12 -3.59 -3.04 -534.639725 3 1 iter: 7 11:19:06 -3.73 -3.01 -534.620548 3 1 iter: 8 11:20:00 -4.07 -3.14 -534.625834 2 1 iter: 9 11:20:55 -4.49 -3.26 -534.622984 2 1 iter: 10 11:21:49 -4.61 -3.33 -534.622362 3 1 iter: 11 11:22:44 -4.64 -3.35 -534.616350 3 1 iter: 12 11:23:39 -4.79 -3.32 -534.628265 3 1 iter: 13 11:24:33 -5.04 -3.31 -534.620683 2 1 iter: 14 11:25:28 -5.19 -3.77 -534.618865 2 1 iter: 15 11:26:22 -5.69 -3.80 -534.620555 2 1 iter: 16 11:27:17 -5.98 -3.85 -534.620347 2 1 iter: 17 11:28:12 -6.16 -3.95 -534.618640 2 1 iter: 18 11:29:06 -6.26 -3.88 -534.620095 2 1 iter: 19 11:30:01 -6.15 -4.05 -534.619857 2 1 iter: 20 11:30:55 -6.07 -4.18 -534.618940 2 1 iter: 21 11:31:49 -6.31 -3.99 -534.620255 2 1 iter: 22 11:32:44 -6.54 -4.23 -534.619836 2 1 iter: 23 11:33:39 -6.61 -4.34 -534.619200 2 1 iter: 24 11:34:34 -6.80 -4.24 -534.619501 2 1 iter: 25 11:35:28 -6.80 -4.36 -534.619961 2 1 iter: 26 11:36:23 -6.97 -4.64 -534.619631 2 1 iter: 27 11:37:18 -7.14 -4.55 -534.620077 2 1 iter: 28 11:38:12 -7.31 -4.47 -534.620055 2 1 iter: 29 11:39:07 -7.56 -4.65 -534.619990 2 1 Converged after 29 iterations. Dipole moment: (-57.199210, -46.537243, -0.553498) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.460819 Potential: -584.870391 External: +0.000000 XC: -395.113087 Entropy (-ST): -1.601414 Local: +24.703376 -------------------------- Free energy: -535.420697 Extrapolated: -534.619990 Dipole-layer corrected work functions: 5.684116, 7.363380 eV Fermi level: -6.52375 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.62156 0.48449 0 335 -6.51866 0.32485 0 336 -6.49471 0.28527 0 337 -6.47732 0.25731 1 334 -6.61227 0.47194 1 335 -6.53745 0.35614 1 336 -6.49881 0.29198 1 337 -6.44772 0.21239 No gap Forces in eV/Ang: 0 O 0.00001 0.00397 -0.28996 1 O -0.00007 0.00199 0.47626 2 O -0.45672 -0.00551 -0.66165 3 O 0.45672 -0.00550 -0.66166 4 O -0.00019 -0.00140 -0.03372 5 O -0.00064 0.18553 0.28175 6 O 0.00738 0.03257 -0.08077 7 O -0.00733 0.03251 -0.08077 8 O 0.00089 0.03328 -0.12829 9 O 0.00062 0.00989 0.04982 10 O 0.01141 0.03424 0.02670 11 O -0.01060 0.03301 0.02694 12 O -0.00034 -0.08619 0.28263 13 O -0.02826 0.12175 0.07690 14 O -0.00002 0.01169 -0.36802 15 O 0.00001 -0.00149 0.51659 16 O -0.44540 -0.00206 -0.64876 17 O 0.44540 -0.00207 -0.64876 18 O 0.00027 -0.00785 0.00405 19 O -0.00068 -0.05502 0.55231 20 O -0.04133 -0.00511 -0.04047 21 O 0.04138 -0.00508 -0.04052 22 O -0.00103 0.35684 0.35618 23 O -0.00018 0.02322 0.09932 24 O 0.01632 0.02306 -0.01848 25 O -0.01589 0.02266 -0.02021 26 O -0.00002 0.98684 -0.24372 27 O 0.46631 0.56777 0.38249 28 O -0.46609 0.56827 0.38351 29 O -0.00002 0.03781 -0.35829 30 O -0.00001 0.00536 0.51778 31 O -0.45924 0.00590 -0.66174 32 O 0.45923 0.00590 -0.66175 33 O 0.00001 0.02519 0.00794 34 O -0.00059 0.09883 0.48884 35 O 0.00080 -0.04142 -0.07960 36 O -0.00075 -0.04138 -0.07955 37 O -0.00437 -0.15781 0.52928 38 O -0.00002 -0.01793 0.10150 39 O 0.01567 -0.09190 -0.00032 40 O -0.01544 -0.09256 -0.00009 41 O 0.15863 -0.26244 0.27697 42 O -0.16563 -0.26104 0.27325 43 O -0.00002 0.00132 1.48577 44 O -0.00000 -0.01082 1.41062 45 O -0.00000 0.01437 1.41156 46 Ru -0.00002 -0.00411 1.63171 47 Ru 0.00003 0.08236 -2.42000 48 Ru 0.00023 -0.00297 -0.03785 49 Ru 0.00014 0.09312 -0.33476 50 Ru 0.00049 -0.26223 0.00978 51 Ru 0.00047 0.03128 -0.00264 52 Ru 0.00076 -0.00087 0.06684 53 Ru 0.00087 -0.38261 -0.20303 54 Ru -0.00002 -0.00786 1.65037 55 Ru 0.00000 -0.00170 -2.37840 56 Ru -0.00006 -0.11784 0.28222 57 Ru 0.00013 -0.02293 -0.24282 58 Ru 0.00018 0.03155 -0.17102 59 Ru 0.00000 0.01888 -0.01817 60 Ru -0.00001 0.00819 1.65128 61 Ru 0.00003 -0.08383 -2.42010 62 Ru -0.00000 0.09296 0.28078 63 Ru 0.00010 -0.18541 -0.30691 64 Ru 0.00021 -0.13064 0.07953 65 Ru 0.00014 -0.02129 -0.01680 66 Ru 0.00039 1.13331 -1.01064 67 O 0.00185 -0.03892 -0.08221 68 O 0.03042 0.12324 0.07400 69 Ti 0.00080 0.36788 -0.05939 70 Ti -0.00129 -0.43601 0.02374 71 Ti -0.00099 -2.34719 -1.13028 72 O -0.00639 0.09242 0.06028 73 O 0.00913 -0.07824 -0.08442 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197773 -0.003956 20.128151 ( 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 0.000526 -0.006793 23.361914 ( 0.0000, 0.0000, 0.0000) 9 O 3.197389 -0.007940 22.779908 ( 0.0000, 0.0000, 0.0000) 10 O 1.244495 1.534157 21.404764 ( 0.0000, 0.0000, 0.0000) 11 O 5.150854 1.534239 21.405249 ( 0.0000, 0.0000, 0.0000) 12 O 0.000100 -0.008154 25.723036 ( 0.0000, 0.0000, 0.0000) 13 O 4.434154 1.531066 24.721593 ( 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 3.197702 3.106852 20.166619 ( 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 0.000703 3.005507 23.381111 ( 0.0000, 0.0000, 0.0000) 23 O 3.197597 3.083160 22.547226 ( 0.0000, 0.0000, 0.0000) 24 O 1.225108 4.655548 21.439841 ( 0.0000, 0.0000, 0.0000) 25 O 5.170279 4.655589 21.440161 ( 0.0000, 0.0000, 0.0000) 26 O 0.000168 3.043013 25.953479 ( 0.0000, 0.0000, 0.0000) 27 O 4.520777 4.680510 24.796393 ( 0.0000, 0.0000, 0.0000) 28 O 1.875390 4.680543 24.797188 ( 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 3.197731 6.207968 20.167048 ( 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 0.000563 6.311399 23.397239 ( 0.0000, 0.0000, 0.0000) 38 O 3.197622 6.228450 22.545916 ( 0.0000, 0.0000, 0.0000) 39 O 1.242755 7.782051 21.403287 ( 0.0000, 0.0000, 0.0000) 40 O 5.152600 7.782053 21.403615 ( 0.0000, 0.0000, 0.0000) 41 O 4.438321 7.781320 24.739609 ( 0.0000, 0.0000, 0.0000) 42 O 1.958077 7.781328 24.741209 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000028 -0.017304 21.414642 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197644 1.495041 21.462594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198327 -0.000775 24.981919 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000332 1.552067 24.691311 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000030 3.091818 21.447545 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197689 4.656790 21.441778 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000021 6.221230 21.452705 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197669 7.815872 21.461620 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000459 7.793217 24.668857 ( 0.0000, 0.0000, 0.0000) 67 O 3.200850 0.012427 26.662858 ( 0.0000, 0.0000, 0.0000) 68 O 1.961987 1.530737 24.722776 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198185 6.176778 25.164431 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198095 3.141861 25.160029 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000270 4.594489 25.053773 ( 0.0000, 0.0000, 0.0000) 72 O 3.198658 3.008785 26.789295 ( 0.0000, 0.0000, 0.0000) 73 O 3.199489 6.292839 26.809456 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:41:15 -1.91 +inf -535.103828 4 1 iter: 2 11:42:10 -2.24 -2.51 -542.916966 37 1 iter: 3 11:43:05 -2.57 -1.63 -535.184645 4 1 iter: 4 11:43:59 -3.14 -2.34 -534.856263 3 1 iter: 5 11:44:54 -3.83 -2.94 -534.843697 3 1 iter: 6 11:45:48 -3.99 -3.11 -534.835675 3 1 iter: 7 11:46:42 -3.92 -3.11 -534.818282 3 1 iter: 8 11:47:37 -4.21 -3.20 -534.838815 3 1 iter: 9 11:48:31 -4.38 -3.08 -534.820972 3 1 iter: 10 11:49:26 -4.69 -3.37 -534.823462 3 1 iter: 11 11:50:21 -4.86 -3.43 -534.818756 3 1 iter: 12 11:51:16 -4.91 -3.61 -534.824623 2 1 iter: 13 11:52:10 -5.04 -3.39 -534.817284 2 1 iter: 14 11:53:05 -5.43 -3.62 -534.819790 2 1 iter: 15 11:54:00 -5.67 -3.88 -534.818915 2 1 iter: 16 11:54:54 -5.93 -3.90 -534.820530 2 1 iter: 17 11:55:49 -6.04 -3.86 -534.818144 2 1 iter: 18 11:56:44 -6.31 -3.94 -534.819474 2 1 iter: 19 11:57:38 -6.42 -4.06 -534.818825 2 1 iter: 20 11:58:33 -6.26 -4.11 -534.818502 2 1 iter: 21 11:59:28 -6.15 -4.09 -534.818975 2 1 iter: 22 12:00:22 -6.30 -4.31 -534.819242 2 1 iter: 23 12:01:17 -6.51 -4.39 -534.818406 2 1 iter: 24 12:02:12 -6.83 -4.19 -534.818957 2 1 iter: 25 12:03:06 -7.04 -4.55 -534.819005 2 1 iter: 26 12:04:01 -7.09 -4.56 -534.818709 2 1 iter: 27 12:04:55 -7.03 -4.42 -534.819142 2 1 iter: 28 12:05:50 -7.49 -4.63 -534.819104 2 1 Converged after 28 iterations. Dipole moment: (-57.191971, -46.080929, -0.557110) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.172027 Potential: -587.962809 External: +0.000000 XC: -395.921590 Entropy (-ST): -1.590598 Local: +24.688567 -------------------------- Free energy: -535.614402 Extrapolated: -534.819104 Dipole-layer corrected work functions: 5.684417, 7.374642 eV Fermi level: -6.52953 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.62725 0.48438 0 335 -6.52475 0.32537 0 336 -6.49579 0.27763 0 337 -6.48371 0.25828 1 334 -6.61856 0.47264 1 335 -6.54332 0.35628 1 336 -6.50472 0.29220 1 337 -6.45438 0.21366 No gap Forces in eV/Ang: 0 O 0.00000 0.00365 -0.29192 1 O -0.00007 0.00190 0.47570 2 O -0.45685 -0.00544 -0.66249 3 O 0.45685 -0.00544 -0.66250 4 O -0.00015 -0.00140 -0.02091 5 O -0.00063 0.16080 0.29719 6 O 0.00786 0.03267 -0.08125 7 O -0.00782 0.03261 -0.08125 8 O 0.00028 0.02803 0.08034 9 O 0.00062 -0.00132 0.07296 10 O -0.02961 0.01655 0.03857 11 O 0.03031 0.01562 0.03866 12 O -0.00013 0.05898 0.24263 13 O 0.01937 0.09035 0.08338 14 O -0.00002 0.00930 -0.37006 15 O 0.00000 -0.00106 0.51627 16 O -0.44575 -0.00209 -0.64944 17 O 0.44576 -0.00209 -0.64945 18 O 0.00027 -0.00710 0.01076 19 O -0.00065 -0.05389 0.54914 20 O -0.04225 -0.00502 -0.04023 21 O 0.04230 -0.00500 -0.04026 22 O -0.00194 0.38027 0.29784 23 O -0.00008 0.02501 0.08773 24 O 0.01240 0.00805 -0.01732 25 O -0.01207 0.00768 -0.01890 26 O 0.00009 0.54597 -0.02073 27 O 0.23117 0.54109 0.39175 28 O -0.22825 0.54346 0.39190 29 O -0.00001 0.03807 -0.35691 30 O -0.00001 0.00474 0.51791 31 O -0.45986 0.00599 -0.66229 32 O 0.45985 0.00598 -0.66230 33 O 0.00000 0.02400 0.00905 34 O -0.00053 0.11739 0.47983 35 O 0.00144 -0.04122 -0.08032 36 O -0.00139 -0.04118 -0.08026 37 O -0.00204 -0.00297 0.23868 38 O 0.00008 -0.01457 0.08453 39 O 0.01095 -0.10971 0.02039 40 O -0.01054 -0.11004 0.02055 41 O 0.19336 -0.11728 0.20776 42 O -0.19980 -0.11506 0.20672 43 O -0.00002 0.00135 1.48468 44 O -0.00000 -0.01041 1.40919 45 O -0.00000 0.01368 1.41034 46 Ru -0.00002 -0.00329 1.63106 47 Ru 0.00003 0.08324 -2.42346 48 Ru 0.00021 -0.00230 -0.04040 49 Ru 0.00014 0.09989 -0.33236 50 Ru 0.00044 -0.10823 -0.15600 51 Ru 0.00043 0.04070 -0.00163 52 Ru 0.00034 -0.02486 0.06990 53 Ru 0.00080 -0.17306 -0.21096 54 Ru -0.00002 -0.00718 1.65106 55 Ru 0.00001 -0.00219 -2.38188 56 Ru -0.00005 -0.11902 0.27829 57 Ru 0.00011 -0.02592 -0.24401 58 Ru 0.00016 0.00262 -0.14035 59 Ru 0.00008 0.01644 0.00898 60 Ru -0.00001 0.00646 1.65071 61 Ru 0.00003 -0.08399 -2.42343 62 Ru 0.00000 0.09452 0.27764 63 Ru 0.00009 -0.18735 -0.29798 64 Ru 0.00004 -0.14220 0.19750 65 Ru 0.00021 -0.03705 -0.01564 66 Ru -0.00013 0.68819 -0.91813 67 O 0.00158 -0.04219 -0.07251 68 O -0.01697 0.09245 0.08250 69 Ti 0.00092 0.15628 0.00476 70 Ti -0.00119 -0.15071 0.00974 71 Ti -0.00052 -2.21892 -1.17835 72 O -0.00579 0.06249 0.07523 73 O 0.00867 -0.05874 -0.09604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197770 -0.003970 20.127763 ( 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 0.000537 -0.006157 23.361423 ( 0.0000, 0.0000, 0.0000) 9 O 3.197399 -0.007876 22.780783 ( 0.0000, 0.0000, 0.0000) 10 O 1.244406 1.534597 21.405279 ( 0.0000, 0.0000, 0.0000) 11 O 5.150955 1.534662 21.405767 ( 0.0000, 0.0000, 0.0000) 12 O 0.000097 -0.008481 25.727094 ( 0.0000, 0.0000, 0.0000) 13 O 4.434003 1.532739 24.722889 ( 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 3.197707 3.106755 20.166746 ( 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 0.000678 3.011306 23.386086 ( 0.0000, 0.0000, 0.0000) 23 O 3.197595 3.083548 22.548758 ( 0.0000, 0.0000, 0.0000) 24 O 1.225358 4.655763 21.439596 ( 0.0000, 0.0000, 0.0000) 25 O 5.170035 4.655797 21.439890 ( 0.0000, 0.0000, 0.0000) 26 O 0.000170 3.054929 25.952136 ( 0.0000, 0.0000, 0.0000) 27 O 4.526737 4.689156 24.802566 ( 0.0000, 0.0000, 0.0000) 28 O 1.869455 4.689221 24.803346 ( 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 3.197731 6.208324 20.167193 ( 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 0.000544 6.310101 23.403560 ( 0.0000, 0.0000, 0.0000) 38 O 3.197623 6.228184 22.547354 ( 0.0000, 0.0000, 0.0000) 39 O 1.242888 7.780553 21.403449 ( 0.0000, 0.0000, 0.0000) 40 O 5.152472 7.780547 21.403779 ( 0.0000, 0.0000, 0.0000) 41 O 4.441027 7.778357 24.743404 ( 0.0000, 0.0000, 0.0000) 42 O 1.955284 7.778385 24.744990 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000021 -0.020352 21.413651 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197651 1.495473 21.462563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198334 -0.000922 24.981551 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000344 1.547040 24.688109 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000032 3.092172 21.445006 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197689 4.657109 21.441627 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000022 6.219167 21.454575 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197672 7.815480 21.461414 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000459 7.807539 24.654013 ( 0.0000, 0.0000, 0.0000) 67 O 3.200861 0.011790 26.662985 ( 0.0000, 0.0000, 0.0000) 68 O 1.962171 1.532435 24.724044 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198199 6.181009 25.163313 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198076 3.137003 25.161077 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000253 4.559004 25.035312 ( 0.0000, 0.0000, 0.0000) 72 O 3.198571 3.010042 26.789615 ( 0.0000, 0.0000, 0.0000) 73 O 3.199619 6.291832 26.808750 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:07:58 -1.99 +inf -535.368732 4 1 iter: 2 12:08:53 -2.00 -2.38 -557.981338 36 1 iter: 3 12:09:48 -2.32 -1.46 -535.062893 4 1 iter: 4 12:10:42 -2.92 -2.64 -534.994497 3 1 iter: 5 12:11:37 -3.71 -2.99 -534.981362 3 1 iter: 6 12:12:31 -4.01 -3.15 -534.977155 3 1 iter: 7 12:13:26 -4.10 -3.27 -534.968375 3 1 iter: 8 12:14:21 -4.18 -3.15 -534.988016 2 1 iter: 9 12:15:16 -4.47 -3.07 -534.972290 3 1 iter: 10 12:16:10 -4.55 -3.38 -534.972714 3 1 iter: 11 12:17:05 -4.97 -3.49 -534.968663 3 1 iter: 12 12:17:59 -5.04 -3.59 -534.976186 3 1 iter: 13 12:18:53 -5.14 -3.34 -534.969215 2 1 iter: 14 12:19:48 -5.44 -3.82 -534.970380 2 1 iter: 15 12:20:42 -5.59 -3.76 -534.970629 2 1 iter: 16 12:21:37 -5.74 -3.76 -534.969510 2 1 iter: 17 12:22:31 -5.93 -3.95 -534.968169 2 1 iter: 18 12:23:26 -6.31 -3.98 -534.969985 2 1 iter: 19 12:24:21 -6.50 -3.99 -534.969109 2 1 iter: 20 12:25:15 -6.36 -4.23 -534.968571 2 1 iter: 21 12:26:10 -6.33 -4.13 -534.969358 2 1 iter: 22 12:27:04 -6.42 -4.35 -534.968762 2 1 iter: 23 12:27:59 -6.50 -4.25 -534.968575 2 1 iter: 24 12:28:53 -6.89 -4.32 -534.969290 2 1 iter: 25 12:29:48 -6.88 -4.62 -534.969022 2 1 iter: 26 12:30:42 -6.94 -4.61 -534.968775 2 1 iter: 27 12:31:37 -7.26 -4.47 -534.969173 2 1 iter: 28 12:32:31 -7.74 -4.87 -534.969056 2 1 Converged after 28 iterations. Dipole moment: (-57.180682, -45.836249, -0.565061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.713150 Potential: -590.932186 External: +0.000000 XC: -396.633760 Entropy (-ST): -1.585302 Local: +24.676391 -------------------------- Free energy: -535.761707 Extrapolated: -534.969056 Dipole-layer corrected work functions: 5.684398, 7.398746 eV Fermi level: -6.54157 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.63936 0.48446 0 335 -6.53576 0.32365 0 336 -6.50667 0.27574 0 337 -6.49508 0.25722 1 334 -6.63043 0.47240 1 335 -6.55541 0.35636 1 336 -6.51685 0.29233 1 337 -6.46750 0.21523 No gap Forces in eV/Ang: 0 O -0.00000 0.00311 -0.29495 1 O -0.00006 0.00161 0.47528 2 O -0.45637 -0.00580 -0.66235 3 O 0.45637 -0.00579 -0.66236 4 O -0.00012 -0.00122 -0.00949 5 O -0.00061 0.13514 0.30077 6 O 0.00783 0.03249 -0.08127 7 O -0.00778 0.03244 -0.08127 8 O 0.00011 0.03859 0.20112 9 O 0.00066 -0.01117 0.08831 10 O -0.05675 0.00763 0.04906 11 O 0.05736 0.00691 0.04905 12 O -0.00012 0.13887 0.18409 13 O 0.05552 0.06742 0.08323 14 O -0.00001 0.00640 -0.37025 15 O 0.00000 -0.00090 0.51722 16 O -0.44573 -0.00198 -0.64929 17 O 0.44573 -0.00198 -0.64930 18 O 0.00026 -0.00619 0.01515 19 O -0.00062 -0.05549 0.54478 20 O -0.04323 -0.00480 -0.03993 21 O 0.04329 -0.00478 -0.03995 22 O -0.00478 0.38459 0.21939 23 O 0.00001 0.02557 0.07741 24 O 0.01176 -0.00520 -0.01345 25 O -0.01150 -0.00554 -0.01486 26 O 0.00049 0.03728 0.28218 27 O 0.01431 0.48998 0.34935 28 O -0.01177 0.49322 0.35147 29 O -0.00001 0.03633 -0.35390 30 O -0.00001 0.00462 0.51903 31 O -0.45964 0.00642 -0.66186 32 O 0.45963 0.00642 -0.66187 33 O -0.00000 0.02165 0.00911 34 O -0.00049 0.12721 0.47440 35 O 0.00200 -0.04082 -0.08103 36 O -0.00195 -0.04078 -0.08098 37 O -0.00021 0.12285 0.04910 38 O 0.00015 -0.01184 0.07107 39 O 0.00094 -0.11403 0.03720 40 O -0.00039 -0.11411 0.03726 41 O 0.22365 -0.02220 0.15521 42 O -0.22637 -0.02125 0.15511 43 O -0.00002 0.00115 1.48308 44 O -0.00000 -0.01065 1.40782 45 O -0.00000 0.01387 1.40919 46 Ru -0.00002 -0.00260 1.63150 47 Ru 0.00003 0.08332 -2.42440 48 Ru 0.00020 -0.00211 -0.04229 49 Ru 0.00014 0.10847 -0.33166 50 Ru 0.00040 0.00003 -0.25344 51 Ru 0.00041 0.04109 0.00431 52 Ru 0.00003 -0.02596 0.09961 53 Ru 0.00075 -0.05006 -0.19791 54 Ru -0.00001 -0.00712 1.65193 55 Ru 0.00001 -0.00252 -2.38219 56 Ru -0.00004 -0.12010 0.27614 57 Ru 0.00009 -0.02249 -0.24376 58 Ru 0.00011 -0.01245 -0.12809 59 Ru 0.00011 0.01202 0.02780 60 Ru -0.00001 0.00573 1.65025 61 Ru 0.00002 -0.08352 -2.42469 62 Ru 0.00000 0.09630 0.27592 63 Ru 0.00010 -0.19158 -0.29115 64 Ru 0.00002 -0.13372 0.25090 65 Ru 0.00024 -0.04285 -0.00996 66 Ru -0.00069 0.35811 -0.79950 67 O 0.00188 -0.04313 -0.09710 68 O -0.05335 0.07001 0.08424 69 Ti 0.00080 0.01481 0.06109 70 Ti -0.00097 0.05211 0.00505 71 Ti -0.00021 -1.80878 -1.30654 72 O -0.00526 0.03918 0.08902 73 O 0.00829 -0.04215 -0.09919 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197768 -0.003983 20.127474 ( 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 0.000547 -0.005290 23.362146 ( 0.0000, 0.0000, 0.0000) 9 O 3.197410 -0.007919 22.781901 ( 0.0000, 0.0000, 0.0000) 10 O 1.244017 1.534992 21.405965 ( 0.0000, 0.0000, 0.0000) 11 O 5.151356 1.535041 21.406455 ( 0.0000, 0.0000, 0.0000) 12 O 0.000093 -0.008022 25.730805 ( 0.0000, 0.0000, 0.0000) 13 O 4.434237 1.534316 24.724299 ( 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 3.197711 3.106662 20.166934 ( 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 0.000614 3.017678 23.390553 ( 0.0000, 0.0000, 0.0000) 23 O 3.197594 3.083979 22.550322 ( 0.0000, 0.0000, 0.0000) 24 O 1.225633 4.655841 21.439381 ( 0.0000, 0.0000, 0.0000) 25 O 5.169766 4.655869 21.439648 ( 0.0000, 0.0000, 0.0000) 26 O 0.000178 3.061810 25.954477 ( 0.0000, 0.0000, 0.0000) 27 O 4.530773 4.697971 24.808738 ( 0.0000, 0.0000, 0.0000) 28 O 1.865436 4.698081 24.809529 ( 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 3.197732 6.208682 20.167350 ( 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 0.000548 6.310116 23.408448 ( 0.0000, 0.0000, 0.0000) 38 O 3.197624 6.227922 22.548773 ( 0.0000, 0.0000, 0.0000) 39 O 1.242897 7.778894 21.403819 ( 0.0000, 0.0000, 0.0000) 40 O 5.152469 7.778882 21.404151 ( 0.0000, 0.0000, 0.0000) 41 O 4.444338 7.776148 24.746969 ( 0.0000, 0.0000, 0.0000) 42 O 1.951929 7.776179 24.748547 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000014 -0.022504 21.411549 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197659 1.495923 21.462610 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198337 -0.001048 24.981413 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000358 1.542770 24.684799 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000034 3.092414 21.442328 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197691 4.657405 21.441662 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000023 6.217053 21.457109 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197675 7.815006 21.461270 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000451 7.819528 24.639233 ( 0.0000, 0.0000, 0.0000) 67 O 3.200878 0.011086 26.662894 ( 0.0000, 0.0000, 0.0000) 68 O 1.961969 1.534046 24.725446 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198211 6.184106 25.162677 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198059 3.133912 25.162261 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000238 4.525549 25.013384 ( 0.0000, 0.0000, 0.0000) 72 O 3.198482 3.011159 26.790056 ( 0.0000, 0.0000, 0.0000) 73 O 3.199756 6.290926 26.808022 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:34:36 -2.03 +inf -535.523138 4 1 iter: 2 12:35:31 -1.96 -2.36 -560.933491 36 1 iter: 3 12:36:25 -2.27 -1.44 -535.206661 4 1 iter: 4 12:37:19 -2.88 -2.60 -535.112068 3 1 iter: 5 12:38:14 -3.68 -3.02 -535.102143 3 1 iter: 6 12:39:09 -4.03 -3.16 -535.099782 3 1 iter: 7 12:40:03 -4.24 -3.29 -535.092701 3 1 iter: 8 12:40:58 -4.32 -3.18 -535.100877 2 1 iter: 9 12:41:52 -4.56 -3.26 -535.095027 3 1 iter: 10 12:42:47 -4.54 -3.46 -535.096100 2 1 iter: 11 12:43:41 -4.99 -3.56 -535.093235 3 1 iter: 12 12:44:36 -5.07 -3.62 -535.100405 3 1 iter: 13 12:45:31 -5.27 -3.35 -535.093373 2 1 iter: 14 12:46:25 -5.60 -3.77 -535.094945 1 1 iter: 15 12:47:19 -5.71 -3.74 -535.095519 2 1 iter: 16 12:48:14 -5.81 -3.69 -535.093946 2 1 iter: 17 12:49:09 -5.93 -4.02 -535.093081 2 1 iter: 18 12:50:04 -6.30 -4.02 -535.094435 2 1 iter: 19 12:50:58 -6.33 -3.94 -535.093281 2 1 iter: 20 12:51:53 -6.32 -4.23 -535.092832 2 1 iter: 21 12:52:47 -6.52 -4.18 -535.093433 2 1 iter: 22 12:53:42 -6.56 -4.40 -535.092856 2 1 iter: 23 12:54:36 -6.57 -4.25 -535.092938 2 1 iter: 24 12:55:31 -6.93 -4.44 -535.093299 2 1 iter: 25 12:56:25 -6.84 -4.55 -535.093164 2 1 iter: 26 12:57:19 -7.16 -4.70 -535.092976 2 1 iter: 27 12:58:14 -7.30 -4.55 -535.093352 2 1 iter: 28 12:59:09 -7.88 -4.81 -535.093247 2 1 Converged after 28 iterations. Dipole moment: (-57.164877, -45.726270, -0.577663) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.750302 Potential: -593.503311 External: +0.000000 XC: -397.214234 Entropy (-ST): -1.585314 Local: +24.666653 -------------------------- Free energy: -535.885904 Extrapolated: -535.093247 Dipole-layer corrected work functions: 5.684150, 7.436730 eV Fermi level: -6.56044 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.65843 0.48473 0 335 -6.55215 0.31952 0 336 -6.52533 0.27541 0 337 -6.51242 0.25481 1 334 -6.64852 0.47133 1 335 -6.57433 0.35644 1 336 -6.53586 0.29257 1 337 -6.48908 0.21920 No gap Forces in eV/Ang: 0 O -0.00001 0.00231 -0.29809 1 O -0.00006 0.00134 0.47445 2 O -0.45598 -0.00599 -0.66234 3 O 0.45598 -0.00599 -0.66234 4 O -0.00009 -0.00110 0.00266 5 O -0.00060 0.11073 0.29511 6 O 0.00752 0.03211 -0.08085 7 O -0.00747 0.03207 -0.08084 8 O 0.00030 0.06991 0.23756 9 O 0.00073 -0.01889 0.09930 10 O -0.07452 0.00141 0.05666 11 O 0.07501 0.00084 0.05648 12 O -0.00021 0.18337 0.12284 13 O 0.08290 0.04454 0.08036 14 O -0.00001 0.00300 -0.36948 15 O -0.00000 -0.00040 0.51825 16 O -0.44581 -0.00192 -0.64923 17 O 0.44581 -0.00192 -0.64924 18 O 0.00025 -0.00420 0.01882 19 O -0.00057 -0.05911 0.53620 20 O -0.04428 -0.00453 -0.03936 21 O 0.04433 -0.00452 -0.03936 22 O -0.00439 0.38314 0.15399 23 O 0.00009 0.02393 0.06531 24 O 0.00954 -0.01669 -0.00782 25 O -0.00934 -0.01696 -0.00904 26 O 0.00024 -0.39292 0.52119 27 O -0.12160 0.45763 0.32984 28 O 0.12113 0.45946 0.33000 29 O -0.00001 0.03357 -0.35037 30 O -0.00001 0.00428 0.52000 31 O -0.45937 0.00671 -0.66157 32 O 0.45936 0.00670 -0.66158 33 O -0.00000 0.01736 0.00891 34 O -0.00047 0.12965 0.47205 35 O 0.00257 -0.04020 -0.08141 36 O -0.00253 -0.04016 -0.08136 37 O -0.00013 0.20052 -0.11231 38 O 0.00021 -0.00887 0.05496 39 O -0.00919 -0.11157 0.05022 40 O 0.00979 -0.11143 0.05008 41 O 0.25188 0.04742 0.11718 42 O -0.25266 0.04748 0.11854 43 O -0.00002 0.00092 1.48342 44 O -0.00001 -0.01062 1.40838 45 O -0.00000 0.01381 1.40998 46 Ru -0.00002 -0.00196 1.63199 47 Ru 0.00003 0.08349 -2.42352 48 Ru 0.00018 -0.00204 -0.04346 49 Ru 0.00013 0.11754 -0.33241 50 Ru 0.00037 0.08115 -0.30442 51 Ru 0.00042 0.03782 0.01494 52 Ru -0.00006 -0.01964 0.11279 53 Ru 0.00060 0.06696 -0.13143 54 Ru -0.00001 -0.00689 1.65233 55 Ru 0.00002 -0.00288 -2.38131 56 Ru -0.00004 -0.12074 0.27523 57 Ru 0.00008 -0.01408 -0.24250 58 Ru -0.00002 -0.01739 -0.12700 59 Ru 0.00015 0.00631 0.04263 60 Ru -0.00001 0.00502 1.64940 61 Ru 0.00002 -0.08316 -2.42423 62 Ru 0.00000 0.09756 0.27501 63 Ru 0.00010 -0.19735 -0.28588 64 Ru 0.00006 -0.11309 0.26323 65 Ru 0.00026 -0.04384 -0.00164 66 Ru -0.00096 0.08772 -0.63451 67 O 0.00204 -0.04390 -0.10818 68 O -0.08103 0.04698 0.08238 69 Ti 0.00069 -0.08458 0.11005 70 Ti -0.00077 0.21368 0.00978 71 Ti 0.00059 -1.50681 -1.67695 72 O -0.00448 0.01624 0.10006 73 O 0.00780 -0.02090 -0.08595 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197765 -0.003995 20.127284 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000561 -0.004110 23.362853 ( 0.0000, 0.0000, 0.0000) 9 O 3.197422 -0.008017 22.783077 ( 0.0000, 0.0000, 0.0000) 10 O 1.243531 1.535355 21.406699 ( 0.0000, 0.0000, 0.0000) 11 O 5.151854 1.535389 21.407190 ( 0.0000, 0.0000, 0.0000) 12 O 0.000088 -0.007377 25.733995 ( 0.0000, 0.0000, 0.0000) 13 O 4.434647 1.535719 24.725669 ( 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 3.197715 3.106588 20.167146 ( 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 0.000559 3.023980 23.394494 ( 0.0000, 0.0000, 0.0000) 23 O 3.197593 3.084389 22.551786 ( 0.0000, 0.0000, 0.0000) 24 O 1.225890 4.655834 21.439220 ( 0.0000, 0.0000, 0.0000) 25 O 5.169513 4.655857 21.439462 ( 0.0000, 0.0000, 0.0000) 26 O 0.000183 3.065419 25.958644 ( 0.0000, 0.0000, 0.0000) 27 O 4.533969 4.706515 24.814739 ( 0.0000, 0.0000, 0.0000) 28 O 1.862225 4.706652 24.815516 ( 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 3.197732 6.208998 20.167505 ( 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 0.000549 6.310590 23.412251 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.227683 22.550058 ( 0.0000, 0.0000, 0.0000) 39 O 1.242818 7.777294 21.404276 ( 0.0000, 0.0000, 0.0000) 40 O 5.152555 7.777279 21.404607 ( 0.0000, 0.0000, 0.0000) 41 O 4.447843 7.774377 24.750274 ( 0.0000, 0.0000, 0.0000) 42 O 1.948395 7.774402 24.751858 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000007 -0.024135 21.409249 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197667 1.496320 21.462755 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198340 -0.001080 24.981294 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000370 1.539286 24.682169 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000035 3.092660 21.439618 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197692 4.657653 21.441790 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000024 6.215161 21.459550 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197679 7.814552 21.461204 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000442 7.829629 24.625947 ( 0.0000, 0.0000, 0.0000) 67 O 3.200895 0.010381 26.662782 ( 0.0000, 0.0000, 0.0000) 68 O 1.961587 1.535479 24.726814 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198223 6.186596 25.162364 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198043 3.131893 25.163549 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000230 4.494644 24.987991 ( 0.0000, 0.0000, 0.0000) 72 O 3.198401 3.012103 26.790535 ( 0.0000, 0.0000, 0.0000) 73 O 3.199888 6.290200 26.807483 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:01:13 -2.08 +inf -535.420564 4 1 iter: 2 13:02:07 -2.27 -2.53 -546.120858 4 1 iter: 3 13:03:02 -2.56 -1.57 -535.295725 4 1 iter: 4 13:03:56 -3.18 -2.60 -535.220946 3 1 iter: 5 13:04:51 -3.99 -3.06 -535.212761 3 1 iter: 6 13:05:45 -4.31 -3.23 -535.209130 3 1 iter: 7 13:06:40 -4.44 -3.30 -535.202487 3 1 iter: 8 13:07:34 -4.83 -3.19 -535.204571 2 1 iter: 9 13:08:29 -4.85 -3.47 -535.204524 3 1 iter: 10 13:09:23 -4.67 -3.44 -535.209070 3 1 iter: 11 13:10:18 -4.84 -3.42 -535.204599 3 1 iter: 12 13:11:12 -5.02 -3.64 -535.209617 2 1 iter: 13 13:12:06 -5.47 -3.38 -535.201956 2 1 iter: 14 13:13:01 -5.47 -3.58 -535.205686 2 1 iter: 15 13:13:55 -5.48 -3.69 -535.206724 2 1 iter: 16 13:14:49 -5.83 -3.57 -535.205199 2 1 iter: 17 13:15:44 -5.93 -3.78 -535.203003 2 1 iter: 18 13:16:38 -6.28 -4.08 -535.204138 2 1 iter: 19 13:17:33 -5.95 -4.00 -535.202812 2 1 iter: 20 13:18:27 -6.39 -4.21 -535.202891 2 1 iter: 21 13:19:22 -6.61 -4.27 -535.203112 2 1 iter: 22 13:20:17 -6.67 -4.50 -535.202644 2 1 iter: 23 13:21:11 -6.77 -4.15 -535.202915 2 1 iter: 24 13:22:05 -6.95 -4.55 -535.203841 2 1 iter: 25 13:23:00 -7.21 -4.33 -535.203108 2 1 iter: 26 13:23:54 -7.69 -4.89 -535.203169 2 1 Converged after 26 iterations. Dipole moment: (-57.148683, -45.695211, -0.592919) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.136088 Potential: -595.551722 External: +0.000000 XC: -397.660761 Entropy (-ST): -1.588842 Local: +24.667647 -------------------------- Free energy: -535.997590 Extrapolated: -535.203169 Dipole-layer corrected work functions: 5.684068, 7.482934 eV Fermi level: -6.58350 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.68150 0.48473 0 335 -6.57221 0.31453 0 336 -6.54842 0.27545 0 337 -6.53360 0.25185 1 334 -6.67039 0.46967 1 335 -6.59731 0.35631 1 336 -6.55902 0.29274 1 337 -6.51863 0.22885 No gap Forces in eV/Ang: 0 O -0.00001 0.00178 -0.30061 1 O -0.00006 0.00098 0.47389 2 O -0.45602 -0.00588 -0.66235 3 O 0.45602 -0.00587 -0.66235 4 O -0.00006 -0.00109 0.01375 5 O -0.00059 0.09011 0.28540 6 O 0.00699 0.03170 -0.08048 7 O -0.00694 0.03166 -0.08047 8 O 0.00047 0.10792 0.23987 9 O 0.00084 -0.02553 0.10968 10 O -0.08622 -0.00175 0.06360 11 O 0.08645 -0.00226 0.06294 12 O -0.00021 0.21653 0.08681 13 O 0.10264 0.02597 0.07551 14 O -0.00001 -0.00030 -0.36812 15 O -0.00001 0.00064 0.51952 16 O -0.44630 -0.00183 -0.64915 17 O 0.44630 -0.00184 -0.64915 18 O 0.00024 -0.00238 0.02204 19 O -0.00053 -0.06253 0.52615 20 O -0.04550 -0.00427 -0.03889 21 O 0.04556 -0.00426 -0.03889 22 O -0.00166 0.40995 0.12233 23 O 0.00015 0.02320 0.05508 24 O 0.00616 -0.02515 -0.00264 25 O -0.00602 -0.02535 -0.00368 26 O 0.00022 -0.71739 0.68860 27 O -0.19360 0.38926 0.30811 28 O 0.19148 0.38928 0.30636 29 O -0.00001 0.03045 -0.34741 30 O -0.00001 0.00358 0.52110 31 O -0.45941 0.00662 -0.66129 32 O 0.45941 0.00662 -0.66130 33 O -0.00000 0.01307 0.00883 34 O -0.00045 0.12726 0.46983 35 O 0.00304 -0.03956 -0.08184 36 O -0.00300 -0.03952 -0.08180 37 O -0.00072 0.24698 -0.24014 38 O 0.00023 -0.00633 0.03933 39 O -0.01546 -0.10815 0.05949 40 O 0.01594 -0.10792 0.05930 41 O 0.26974 0.10299 0.08330 42 O -0.26879 0.10231 0.08308 43 O -0.00002 0.00056 1.48390 44 O -0.00001 -0.00991 1.40880 45 O -0.00000 0.01321 1.41056 46 Ru -0.00002 -0.00159 1.63270 47 Ru 0.00003 0.08413 -2.42261 48 Ru 0.00017 -0.00204 -0.04449 49 Ru 0.00013 0.12465 -0.33390 50 Ru 0.00035 0.14618 -0.32734 51 Ru 0.00040 0.03362 0.02604 52 Ru -0.00015 -0.01377 0.12350 53 Ru 0.00048 0.17359 -0.04480 54 Ru -0.00001 -0.00608 1.65269 55 Ru 0.00002 -0.00314 -2.38158 56 Ru -0.00003 -0.12061 0.27471 57 Ru 0.00006 -0.00396 -0.24137 58 Ru -0.00010 -0.02300 -0.13711 59 Ru 0.00017 0.00074 0.05413 60 Ru -0.00001 0.00399 1.64873 61 Ru 0.00002 -0.08339 -2.42399 62 Ru -0.00000 0.09800 0.27418 63 Ru 0.00011 -0.20295 -0.28306 64 Ru 0.00008 -0.08740 0.25554 65 Ru 0.00028 -0.04353 0.00615 66 Ru -0.00095 -0.15459 -0.45600 67 O 0.00230 -0.04463 -0.11843 68 O -0.10126 0.02815 0.07727 69 Ti 0.00064 -0.16048 0.15495 70 Ti -0.00057 0.34839 0.01599 71 Ti 0.00141 -1.13533 -1.82103 72 O -0.00368 -0.00501 0.11202 73 O 0.00747 0.00127 -0.06872 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197763 -0.004008 20.127186 ( 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 0.000577 -0.002450 23.363417 ( 0.0000, 0.0000, 0.0000) 9 O 3.197436 -0.008179 22.784418 ( 0.0000, 0.0000, 0.0000) 10 O 1.242933 1.535722 21.407539 ( 0.0000, 0.0000, 0.0000) 11 O 5.152460 1.535741 21.408024 ( 0.0000, 0.0000, 0.0000) 12 O 0.000082 -0.006451 25.737104 ( 0.0000, 0.0000, 0.0000) 13 O 4.435239 1.537039 24.727060 ( 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 3.197720 3.106528 20.167399 ( 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 0.000538 3.030999 23.398486 ( 0.0000, 0.0000, 0.0000) 23 O 3.197593 3.084817 22.553239 ( 0.0000, 0.0000, 0.0000) 24 O 1.226125 4.655758 21.439099 ( 0.0000, 0.0000, 0.0000) 25 O 5.169284 4.655775 21.439317 ( 0.0000, 0.0000, 0.0000) 26 O 0.000188 3.066509 25.964369 ( 0.0000, 0.0000, 0.0000) 27 O 4.536934 4.714773 24.820873 ( 0.0000, 0.0000, 0.0000) 28 O 1.859230 4.714917 24.821617 ( 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 3.197732 6.209289 20.167667 ( 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 0.000540 6.311388 23.415182 ( 0.0000, 0.0000, 0.0000) 38 O 3.197628 6.227454 22.551266 ( 0.0000, 0.0000, 0.0000) 39 O 1.242688 7.775645 21.404832 ( 0.0000, 0.0000, 0.0000) 40 O 5.152691 7.775626 21.405164 ( 0.0000, 0.0000, 0.0000) 41 O 4.451687 7.772964 24.753471 ( 0.0000, 0.0000, 0.0000) 42 O 1.944536 7.772976 24.755035 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000001 -0.025313 21.406740 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197675 1.496695 21.463024 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198343 -0.001049 24.981295 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000381 1.536600 24.680350 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000035 3.092872 21.436602 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197694 4.657858 21.442023 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000026 6.213440 21.461946 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197683 7.814084 21.461210 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000434 7.838125 24.613715 ( 0.0000, 0.0000, 0.0000) 67 O 3.200916 0.009630 26.662533 ( 0.0000, 0.0000, 0.0000) 68 O 1.961021 1.536827 24.728194 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198235 6.188620 25.162467 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198028 3.130930 25.164966 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000230 4.465766 24.960313 ( 0.0000, 0.0000, 0.0000) 72 O 3.198323 3.012901 26.791180 ( 0.0000, 0.0000, 0.0000) 73 O 3.200026 6.289653 26.807091 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:25:58 -2.11 +inf -535.462598 4 1 iter: 2 13:26:53 -2.39 -2.60 -542.540283 3 1 iter: 3 13:27:48 -2.69 -1.66 -535.391656 4 1 iter: 4 13:28:42 -3.28 -2.60 -535.314164 3 1 iter: 5 13:29:37 -4.07 -3.12 -535.308777 3 1 iter: 6 13:30:31 -4.36 -3.29 -535.306396 3 1 iter: 7 13:31:26 -4.54 -3.35 -535.301803 3 1 iter: 8 13:32:21 -4.90 -3.19 -535.303960 2 1 iter: 9 13:33:15 -4.91 -3.50 -535.304712 3 1 iter: 10 13:34:10 -4.73 -3.41 -535.307719 3 1 iter: 11 13:35:04 -4.90 -3.44 -535.303667 3 1 iter: 12 13:35:59 -5.08 -3.69 -535.308398 2 1 iter: 13 13:36:53 -5.57 -3.40 -535.301854 2 1 iter: 14 13:37:48 -5.57 -3.75 -535.304524 2 1 iter: 15 13:38:42 -5.67 -3.74 -535.305330 2 1 iter: 16 13:39:37 -6.02 -3.63 -535.303840 2 1 iter: 17 13:40:31 -6.02 -3.88 -535.302048 2 1 iter: 18 13:41:26 -6.44 -4.15 -535.303102 2 1 iter: 19 13:42:20 -6.08 -4.08 -535.302091 2 1 iter: 20 13:43:15 -6.36 -4.27 -535.302050 2 1 iter: 21 13:44:10 -6.63 -4.25 -535.302317 2 1 iter: 22 13:45:04 -6.82 -4.54 -535.302014 2 1 iter: 23 13:45:59 -7.00 -4.26 -535.302004 2 1 iter: 24 13:46:53 -6.98 -4.39 -535.302940 2 1 iter: 25 13:47:48 -7.15 -4.37 -535.302300 2 1 iter: 26 13:48:43 -7.57 -4.81 -535.302214 2 1 Converged after 26 iterations. Dipole moment: (-57.134193, -45.751873, -0.609469) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.017544 Potential: -597.193600 External: +0.000000 XC: -397.999016 Entropy (-ST): -1.594701 Local: +24.670210 -------------------------- Free energy: -536.099564 Extrapolated: -535.302214 Dipole-layer corrected work functions: 5.684492, 7.533570 eV Fermi level: -6.60903 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.70673 0.48434 0 335 -6.59474 0.30955 0 336 -6.57390 0.27538 0 337 -6.55693 0.24841 1 334 -6.69438 0.46753 1 335 -6.62254 0.35582 1 336 -6.58447 0.29260 1 337 -6.55419 0.24415 No gap Forces in eV/Ang: 0 O -0.00001 0.00169 -0.30394 1 O -0.00005 0.00067 0.47333 2 O -0.45605 -0.00614 -0.66272 3 O 0.45605 -0.00613 -0.66273 4 O -0.00003 -0.00143 0.02368 5 O -0.00058 0.07389 0.27188 6 O 0.00617 0.03095 -0.08020 7 O -0.00612 0.03092 -0.08019 8 O 0.00078 0.14542 0.21584 9 O 0.00097 -0.03052 0.11482 10 O -0.09081 -0.00314 0.06473 11 O 0.09085 -0.00350 0.06366 12 O -0.00026 0.23504 0.05797 13 O 0.11402 0.01075 0.06927 14 O -0.00001 -0.00359 -0.36702 15 O -0.00001 0.00096 0.52102 16 O -0.44677 -0.00184 -0.64950 17 O 0.44676 -0.00184 -0.64951 18 O 0.00022 -0.00111 0.02445 19 O -0.00051 -0.06629 0.51396 20 O -0.04665 -0.00394 -0.03850 21 O 0.04671 -0.00394 -0.03849 22 O 0.00064 0.44765 0.08520 23 O 0.00024 0.02228 0.04314 24 O 0.00180 -0.03199 0.00145 25 O -0.00169 -0.03214 0.00062 26 O 0.00043 -0.93384 0.78262 27 O -0.23230 0.30589 0.28249 28 O 0.23210 0.30519 0.28316 29 O -0.00000 0.02738 -0.34460 30 O -0.00001 0.00364 0.52232 31 O -0.45937 0.00693 -0.66136 32 O 0.45936 0.00693 -0.66137 33 O 0.00000 0.00897 0.00838 34 O -0.00042 0.12187 0.46868 35 O 0.00336 -0.03870 -0.08229 36 O -0.00332 -0.03866 -0.08225 37 O -0.00152 0.26021 -0.34076 38 O 0.00027 -0.00367 0.02357 39 O -0.01963 -0.10295 0.06469 40 O 0.01995 -0.10271 0.06453 41 O 0.26344 0.15292 0.04006 42 O -0.26240 0.15400 0.03830 43 O -0.00002 0.00034 1.48208 44 O -0.00001 -0.01037 1.40751 45 O -0.00000 0.01366 1.40952 46 Ru -0.00002 -0.00124 1.63286 47 Ru 0.00003 0.08390 -2.42550 48 Ru 0.00015 -0.00199 -0.04583 49 Ru 0.00013 0.12859 -0.33689 50 Ru 0.00031 0.19089 -0.33402 51 Ru 0.00036 0.02840 0.03570 52 Ru -0.00023 -0.00574 0.12188 53 Ru 0.00039 0.26068 0.05849 54 Ru -0.00001 -0.00639 1.65220 55 Ru 0.00002 -0.00352 -2.38380 56 Ru -0.00002 -0.12096 0.27393 57 Ru 0.00005 0.00858 -0.24058 58 Ru -0.00011 -0.02478 -0.15815 59 Ru 0.00018 -0.00391 0.06086 60 Ru -0.00001 0.00407 1.64715 61 Ru 0.00002 -0.08269 -2.42725 62 Ru -0.00000 0.09882 0.27287 63 Ru 0.00011 -0.20846 -0.28237 64 Ru 0.00007 -0.06037 0.23531 65 Ru 0.00029 -0.04236 0.01239 66 Ru -0.00061 -0.36346 -0.26645 67 O 0.00245 -0.04569 -0.11872 68 O -0.11315 0.01253 0.07023 69 Ti 0.00068 -0.22004 0.19431 70 Ti -0.00038 0.45875 0.03063 71 Ti 0.00217 -0.97547 -1.84749 72 O -0.00277 -0.02350 0.11937 73 O 0.00717 0.02407 -0.04254 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197761 -0.004026 20.127183 ( 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 0.000597 -0.000340 23.363573 ( 0.0000, 0.0000, 0.0000) 9 O 3.197452 -0.008389 22.785831 ( 0.0000, 0.0000, 0.0000) 10 O 1.242307 1.536097 21.408394 ( 0.0000, 0.0000, 0.0000) 11 O 5.153094 1.536101 21.408869 ( 0.0000, 0.0000, 0.0000) 12 O 0.000077 -0.005388 25.740061 ( 0.0000, 0.0000, 0.0000) 13 O 4.435924 1.538255 24.728414 ( 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 3.197724 3.106478 20.167680 ( 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 0.000544 3.038674 23.402252 ( 0.0000, 0.0000, 0.0000) 23 O 3.197594 3.085247 22.554605 ( 0.0000, 0.0000, 0.0000) 24 O 1.226315 4.655620 21.439014 ( 0.0000, 0.0000, 0.0000) 25 O 5.169099 4.655633 21.439209 ( 0.0000, 0.0000, 0.0000) 26 O 0.000196 3.065896 25.970868 ( 0.0000, 0.0000, 0.0000) 27 O 4.539808 4.722295 24.826896 ( 0.0000, 0.0000, 0.0000) 28 O 1.856355 4.722440 24.827642 ( 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 3.197732 6.209545 20.167828 ( 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 0.000519 6.312176 23.417305 ( 0.0000, 0.0000, 0.0000) 38 O 3.197630 6.227247 22.552344 ( 0.0000, 0.0000, 0.0000) 39 O 1.242524 7.774014 21.405438 ( 0.0000, 0.0000, 0.0000) 40 O 5.152858 7.773991 21.405770 ( 0.0000, 0.0000, 0.0000) 41 O 4.455486 7.771972 24.756298 ( 0.0000, 0.0000, 0.0000) 42 O 1.940716 7.771996 24.757819 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000008 -0.026158 21.404211 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197682 1.497021 21.463399 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198345 -0.000924 24.981264 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000392 1.534667 24.679654 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000035 3.093084 21.433232 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197696 4.658022 21.442312 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000028 6.211969 21.464110 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197688 7.813621 21.461276 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000431 7.844873 24.603180 ( 0.0000, 0.0000, 0.0000) 67 O 3.200939 0.008846 26.662281 ( 0.0000, 0.0000, 0.0000) 68 O 1.960355 1.538068 24.729526 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198248 6.190194 25.162966 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198015 3.130946 25.166589 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000238 4.437283 24.932228 ( 0.0000, 0.0000, 0.0000) 72 O 3.198253 3.013540 26.791920 ( 0.0000, 0.0000, 0.0000) 73 O 3.200164 6.289331 26.806985 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:50:47 -2.13 +inf -535.829708 4 1 iter: 2 13:51:43 -1.93 -2.33 -564.715631 33 1 iter: 3 13:52:37 -2.23 -1.43 -535.527466 4 1 iter: 4 13:53:32 -2.84 -2.58 -535.403998 3 1 iter: 5 13:54:27 -3.59 -3.07 -535.400174 3 1 iter: 6 13:55:22 -3.96 -3.16 -535.397882 3 1 iter: 7 13:56:17 -4.34 -3.34 -535.393403 3 1 iter: 8 13:57:12 -4.47 -3.27 -535.396952 2 1 iter: 9 13:58:06 -4.68 -3.40 -535.394280 3 1 iter: 10 13:59:01 -4.69 -3.64 -535.394863 2 1 iter: 11 13:59:56 -5.10 -3.70 -535.394026 3 1 iter: 12 14:00:50 -5.20 -3.64 -535.397064 3 1 iter: 13 14:01:45 -5.38 -3.55 -535.391957 2 1 iter: 14 14:02:40 -5.56 -3.42 -535.394241 2 1 iter: 15 14:03:34 -5.90 -3.94 -535.394600 2 1 iter: 16 14:04:29 -6.24 -3.89 -535.393895 2 1 iter: 17 14:05:24 -6.22 -4.16 -535.393721 2 1 iter: 18 14:06:18 -6.59 -4.16 -535.393902 2 1 iter: 19 14:07:13 -6.18 -4.24 -535.392820 2 1 iter: 20 14:08:07 -6.72 -4.11 -535.393593 2 1 iter: 21 14:09:02 -6.82 -4.41 -535.393629 2 1 iter: 22 14:09:57 -6.79 -4.60 -535.393105 2 1 iter: 23 14:10:52 -7.20 -4.38 -535.393331 2 1 iter: 24 14:11:47 -7.57 -4.79 -535.393237 2 1 Converged after 24 iterations. Dipole moment: (-57.121704, -45.878455, -0.626389) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.631863 Potential: -598.622944 External: +0.000000 XC: -398.270662 Entropy (-ST): -1.601033 Local: +24.669023 -------------------------- Free energy: -536.193754 Extrapolated: -535.393237 Dipole-layer corrected work functions: 5.684846, 7.585257 eV Fermi level: -6.63505 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.73248 0.48399 0 335 -6.61803 0.30504 0 336 -6.59998 0.27548 0 337 -6.58059 0.24474 1 334 -6.71878 0.46526 1 335 -6.64837 0.35549 1 336 -6.61063 0.29283 1 337 -6.59016 0.25974 No gap Forces in eV/Ang: 0 O -0.00001 0.00171 -0.30709 1 O -0.00005 0.00073 0.47251 2 O -0.45602 -0.00607 -0.66333 3 O 0.45602 -0.00606 -0.66334 4 O -0.00001 -0.00170 0.03289 5 O -0.00057 0.06192 0.25388 6 O 0.00531 0.03030 -0.07971 7 O -0.00526 0.03027 -0.07970 8 O 0.00080 0.17886 0.17745 9 O 0.00107 -0.03433 0.11399 10 O -0.09053 -0.00373 0.06224 11 O 0.09049 -0.00391 0.06096 12 O -0.00029 0.23758 0.04095 13 O 0.11974 -0.00206 0.06007 14 O -0.00001 -0.00611 -0.36613 15 O -0.00001 0.00130 0.52187 16 O -0.44715 -0.00212 -0.65005 17 O 0.44715 -0.00212 -0.65005 18 O 0.00020 0.00092 0.02573 19 O -0.00050 -0.06984 0.49496 20 O -0.04775 -0.00378 -0.03810 21 O 0.04781 -0.00379 -0.03808 22 O 0.00063 0.38446 -0.03125 23 O 0.00033 0.02186 0.03033 24 O -0.00265 -0.03756 0.00506 25 O 0.00272 -0.03768 0.00446 26 O 0.00043 -1.09482 0.84471 27 O -0.26120 0.22038 0.22569 28 O 0.26104 0.21875 0.22937 29 O -0.00000 0.02431 -0.34243 30 O -0.00001 0.00333 0.52294 31 O -0.45920 0.00717 -0.66172 32 O 0.45920 0.00717 -0.66173 33 O 0.00000 0.00359 0.00711 34 O -0.00039 0.11488 0.47005 35 O 0.00370 -0.03782 -0.08259 36 O -0.00367 -0.03778 -0.08255 37 O -0.00153 0.25557 -0.42296 38 O 0.00028 -0.00143 0.00900 39 O -0.02169 -0.09486 0.06735 40 O 0.02195 -0.09453 0.06718 41 O 0.23731 0.19782 -0.00136 42 O -0.23710 0.19994 -0.00359 43 O -0.00002 0.00066 1.48133 44 O -0.00001 -0.01062 1.40684 45 O -0.00000 0.01334 1.40940 46 Ru -0.00002 -0.00048 1.63236 47 Ru 0.00003 0.08432 -2.42865 48 Ru 0.00014 -0.00160 -0.04650 49 Ru 0.00014 0.13070 -0.34024 50 Ru 0.00028 0.22165 -0.32358 51 Ru 0.00031 0.02287 0.04682 52 Ru -0.00034 -0.00056 0.12020 53 Ru 0.00032 0.31421 0.16224 54 Ru -0.00001 -0.00656 1.65100 55 Ru 0.00003 -0.00442 -2.38676 56 Ru -0.00001 -0.12117 0.27352 57 Ru 0.00005 0.02129 -0.24000 58 Ru -0.00007 -0.02841 -0.17981 59 Ru 0.00019 -0.00853 0.06980 60 Ru -0.00001 0.00349 1.64487 61 Ru 0.00003 -0.08212 -2.42983 62 Ru -0.00000 0.09909 0.27170 63 Ru 0.00011 -0.21350 -0.28303 64 Ru -0.00000 -0.03635 0.21760 65 Ru 0.00029 -0.04035 0.02015 66 Ru -0.00063 -0.51253 -0.09750 67 O 0.00261 -0.04560 -0.11939 68 O -0.11928 -0.00098 0.06069 69 Ti 0.00076 -0.26630 0.22335 70 Ti -0.00020 0.55414 0.03719 71 Ti 0.00113 -0.71274 -1.77240 72 O -0.00185 -0.04130 0.13249 73 O 0.00697 0.04896 -0.01356 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197759 -0.004050 20.127291 ( 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 0.000618 0.002340 23.363290 ( 0.0000, 0.0000, 0.0000) 9 O 3.197470 -0.008664 22.787352 ( 0.0000, 0.0000, 0.0000) 10 O 1.241631 1.536490 21.409280 ( 0.0000, 0.0000, 0.0000) 11 O 5.153777 1.536481 21.409741 ( 0.0000, 0.0000, 0.0000) 12 O 0.000070 -0.004186 25.743114 ( 0.0000, 0.0000, 0.0000) 13 O 4.436738 1.539416 24.729760 ( 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 3.197729 3.106447 20.167999 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000545 3.046008 23.404691 ( 0.0000, 0.0000, 0.0000) 23 O 3.197596 3.085710 22.555915 ( 0.0000, 0.0000, 0.0000) 24 O 1.226459 4.655404 21.438959 ( 0.0000, 0.0000, 0.0000) 25 O 5.168960 4.655412 21.439133 ( 0.0000, 0.0000, 0.0000) 26 O 0.000205 3.063429 25.978481 ( 0.0000, 0.0000, 0.0000) 27 O 4.542532 4.729338 24.832641 ( 0.0000, 0.0000, 0.0000) 28 O 1.853634 4.729475 24.833437 ( 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 3.197732 6.209756 20.167984 ( 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 0.000496 6.312937 23.418528 ( 0.0000, 0.0000, 0.0000) 38 O 3.197633 6.227051 22.553331 ( 0.0000, 0.0000, 0.0000) 39 O 1.242338 7.772335 21.406123 ( 0.0000, 0.0000, 0.0000) 40 O 5.153047 7.772309 21.406456 ( 0.0000, 0.0000, 0.0000) 41 O 4.459213 7.771494 24.758813 ( 0.0000, 0.0000, 0.0000) 42 O 1.936951 7.771548 24.760280 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000015 -0.026681 21.401581 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197690 1.497321 21.463946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198346 -0.000749 24.981320 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000403 1.533276 24.680212 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000036 3.093246 21.429302 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197698 4.658141 21.442754 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000028 6.210652 21.466309 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197692 7.813133 21.461442 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000427 7.850350 24.593815 ( 0.0000, 0.0000, 0.0000) 67 O 3.200968 0.007996 26.661898 ( 0.0000, 0.0000, 0.0000) 68 O 1.959558 1.539245 24.730843 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198263 6.191283 25.163924 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198003 3.132223 25.168346 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000230 4.409622 24.903334 ( 0.0000, 0.0000, 0.0000) 72 O 3.198188 3.014002 26.792971 ( 0.0000, 0.0000, 0.0000) 73 O 3.200313 6.289300 26.807182 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:13:51 -2.13 +inf -535.991029 4 1 iter: 2 14:14:46 -1.86 -2.28 -571.395970 4 1 iter: 3 14:15:41 -2.14 -1.40 -535.609897 4 1 iter: 4 14:16:35 -2.78 -2.59 -535.486022 3 1 iter: 5 14:17:30 -3.48 -3.06 -535.483602 3 1 iter: 6 14:18:24 -3.84 -3.12 -535.479930 3 1 iter: 7 14:19:19 -4.31 -3.35 -535.475998 3 1 iter: 8 14:20:13 -4.42 -3.28 -535.478199 2 1 iter: 9 14:21:08 -4.68 -3.44 -535.476159 2 1 iter: 10 14:22:02 -4.77 -3.65 -535.476078 2 1 iter: 11 14:22:57 -5.08 -3.75 -535.476039 3 1 iter: 12 14:23:52 -5.19 -3.69 -535.478808 3 1 iter: 13 14:24:46 -5.51 -3.57 -535.474026 3 1 iter: 14 14:25:41 -5.69 -3.53 -535.476047 2 1 iter: 15 14:26:36 -6.01 -3.95 -535.476265 2 1 iter: 16 14:27:30 -6.27 -3.94 -535.475507 2 1 iter: 17 14:28:24 -6.29 -4.25 -535.475693 2 1 iter: 18 14:29:19 -6.66 -4.19 -535.475623 2 1 iter: 19 14:30:14 -6.22 -4.33 -535.474702 2 1 iter: 20 14:31:08 -6.71 -4.05 -535.475436 2 1 iter: 21 14:32:03 -6.85 -4.42 -535.475483 2 1 iter: 22 14:32:57 -6.86 -4.67 -535.475094 2 1 iter: 23 14:33:52 -7.30 -4.41 -535.475294 2 1 iter: 24 14:34:47 -7.58 -4.79 -535.475167 2 1 Converged after 24 iterations. Dipole moment: (-57.109428, -46.075311, -0.642995) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.808243 Potential: -599.687089 External: +0.000000 XC: -398.464207 Entropy (-ST): -1.607619 Local: +24.671696 -------------------------- Free energy: -536.278977 Extrapolated: -535.475167 Dipole-layer corrected work functions: 5.684905, 7.635696 eV Fermi level: -6.66030 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.75763 0.48386 0 335 -6.64085 0.30102 0 336 -6.62535 0.27566 0 337 -6.60324 0.24073 1 334 -6.74241 0.46298 1 335 -6.67354 0.35536 1 336 -6.63641 0.29371 1 337 -6.62502 0.27513 No gap Forces in eV/Ang: 0 O -0.00002 0.00228 -0.30937 1 O -0.00005 0.00053 0.47221 2 O -0.45579 -0.00602 -0.66357 3 O 0.45579 -0.00601 -0.66358 4 O 0.00000 -0.00246 0.04057 5 O -0.00056 0.05266 0.23670 6 O 0.00414 0.02962 -0.07885 7 O -0.00409 0.02959 -0.07884 8 O 0.00046 0.19319 0.15184 9 O 0.00112 -0.03684 0.11124 10 O -0.08480 -0.00375 0.05548 11 O 0.08471 -0.00382 0.05404 12 O -0.00038 0.23797 0.03413 13 O 0.11516 -0.00953 0.04909 14 O -0.00001 -0.00838 -0.36459 15 O -0.00001 0.00170 0.52327 16 O -0.44735 -0.00234 -0.65020 17 O 0.44734 -0.00234 -0.65021 18 O 0.00019 0.00239 0.02706 19 O -0.00048 -0.07272 0.47437 20 O -0.04904 -0.00361 -0.03738 21 O 0.04910 -0.00361 -0.03735 22 O 0.00112 0.25460 -0.15192 23 O 0.00036 0.02168 0.01953 24 O -0.00634 -0.04024 0.00583 25 O 0.00638 -0.04034 0.00543 26 O 0.00010 -1.16441 0.82000 27 O -0.27978 0.16175 0.19418 28 O 0.28059 0.16289 0.20123 29 O -0.00000 0.02120 -0.33960 30 O -0.00001 0.00321 0.52399 31 O -0.45886 0.00734 -0.66163 32 O 0.45885 0.00734 -0.66164 33 O -0.00000 -0.00123 0.00678 34 O -0.00036 0.10674 0.47057 35 O 0.00379 -0.03700 -0.08241 36 O -0.00375 -0.03696 -0.08237 37 O -0.00137 0.23684 -0.48241 38 O 0.00027 0.00030 -0.00423 39 O -0.02200 -0.08521 0.06735 40 O 0.02217 -0.08487 0.06718 41 O 0.20939 0.22810 -0.03591 42 O -0.20845 0.23014 -0.03731 43 O -0.00002 0.00074 1.48136 44 O -0.00001 -0.01080 1.40714 45 O -0.00000 0.01325 1.41004 46 Ru -0.00002 -0.00004 1.63242 47 Ru 0.00003 0.08456 -2.42912 48 Ru 0.00013 -0.00129 -0.04531 49 Ru 0.00014 0.13013 -0.34477 50 Ru 0.00023 0.23983 -0.30185 51 Ru 0.00028 0.01471 0.05784 52 Ru -0.00050 0.00896 0.10886 53 Ru 0.00019 0.34226 0.25189 54 Ru -0.00001 -0.00668 1.65034 55 Ru 0.00003 -0.00509 -2.38713 56 Ru 0.00000 -0.12113 0.27468 57 Ru 0.00004 0.03596 -0.23951 58 Ru -0.00008 -0.03373 -0.20948 59 Ru 0.00020 -0.01184 0.07496 60 Ru -0.00001 0.00314 1.64310 61 Ru 0.00003 -0.08163 -2.43022 62 Ru -0.00000 0.09931 0.27192 63 Ru 0.00012 -0.21943 -0.28414 64 Ru -0.00006 -0.01149 0.18962 65 Ru 0.00028 -0.03610 0.02729 66 Ru -0.00066 -0.62305 0.05169 67 O 0.00261 -0.04496 -0.11078 68 O -0.11481 -0.00955 0.04963 69 Ti 0.00069 -0.29476 0.24237 70 Ti -0.00021 0.61685 0.05084 71 Ti 0.00148 -0.46200 -1.74008 72 O -0.00102 -0.05352 0.13769 73 O 0.00741 0.07037 0.01840 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197757 -0.004087 20.127506 ( 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 0.000635 0.005327 23.362801 ( 0.0000, 0.0000, 0.0000) 9 O 3.197490 -0.008992 22.788952 ( 0.0000, 0.0000, 0.0000) 10 O 1.240972 1.536898 21.410129 ( 0.0000, 0.0000, 0.0000) 11 O 5.154443 1.536877 21.410574 ( 0.0000, 0.0000, 0.0000) 12 O 0.000062 -0.002817 25.746324 ( 0.0000, 0.0000, 0.0000) 13 O 4.437555 1.540555 24.731049 ( 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 3.197734 3.106432 20.168359 ( 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 0.000549 3.051933 23.405592 ( 0.0000, 0.0000, 0.0000) 23 O 3.197599 3.086206 22.557164 ( 0.0000, 0.0000, 0.0000) 24 O 1.226560 4.655141 21.438901 ( 0.0000, 0.0000, 0.0000) 25 O 5.168863 4.655144 21.439054 ( 0.0000, 0.0000, 0.0000) 26 O 0.000210 3.059974 25.986090 ( 0.0000, 0.0000, 0.0000) 27 O 4.545063 4.736114 24.838366 ( 0.0000, 0.0000, 0.0000) 28 O 1.851124 4.736285 24.839265 ( 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 3.197732 6.209922 20.168147 ( 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 0.000474 6.313538 23.418929 ( 0.0000, 0.0000, 0.0000) 38 O 3.197635 6.226865 22.554211 ( 0.0000, 0.0000, 0.0000) 39 O 1.242150 7.770651 21.406857 ( 0.0000, 0.0000, 0.0000) 40 O 5.153238 7.770622 21.407190 ( 0.0000, 0.0000, 0.0000) 41 O 4.462808 7.771439 24.761012 ( 0.0000, 0.0000, 0.0000) 42 O 1.933322 7.771523 24.762437 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000022 -0.026943 21.398976 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197697 1.497552 21.464673 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198345 -0.000458 24.981351 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000414 1.532251 24.681943 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000037 3.093316 21.424721 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197701 4.658222 21.443313 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000028 6.209546 21.468390 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197697 7.812653 21.461705 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000422 7.854646 24.585703 ( 0.0000, 0.0000, 0.0000) 67 O 3.201000 0.007096 26.661498 ( 0.0000, 0.0000, 0.0000) 68 O 1.958759 1.540387 24.732102 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198279 6.191984 25.165269 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197990 3.134522 25.170318 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000225 4.383329 24.873190 ( 0.0000, 0.0000, 0.0000) 72 O 3.198128 3.014327 26.794238 ( 0.0000, 0.0000, 0.0000) 73 O 3.200480 6.289547 26.807741 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:36:51 -2.14 +inf -536.040628 4 1 iter: 2 14:37:46 -1.87 -2.28 -570.606809 4 1 iter: 3 14:38:41 -2.15 -1.40 -535.707438 4 1 iter: 4 14:39:36 -2.77 -2.57 -535.560278 3 1 iter: 5 14:40:30 -3.46 -3.05 -535.558634 3 1 iter: 6 14:41:25 -3.82 -3.13 -535.554773 3 1 iter: 7 14:42:20 -4.33 -3.36 -535.551045 3 1 iter: 8 14:43:14 -4.44 -3.29 -535.552164 2 1 iter: 9 14:44:09 -4.69 -3.49 -535.550680 2 1 iter: 10 14:45:04 -4.82 -3.67 -535.550286 2 1 iter: 11 14:45:58 -5.09 -3.80 -535.550573 3 1 iter: 12 14:46:53 -5.26 -3.75 -535.552035 3 1 iter: 13 14:47:48 -5.56 -3.70 -535.548793 3 1 iter: 14 14:48:42 -5.68 -3.43 -535.550264 2 1 iter: 15 14:49:37 -6.09 -4.06 -535.550435 2 1 iter: 16 14:50:31 -6.39 -4.07 -535.549981 2 1 iter: 17 14:51:26 -6.42 -4.28 -535.550198 2 1 iter: 18 14:52:21 -6.72 -4.26 -535.550093 2 1 iter: 19 14:53:16 -6.30 -4.39 -535.549399 2 1 iter: 20 14:54:10 -6.71 -4.09 -535.550223 2 1 iter: 21 14:55:05 -6.78 -4.35 -535.550136 2 1 iter: 22 14:56:00 -6.83 -4.68 -535.549799 2 1 iter: 23 14:56:54 -7.39 -4.52 -535.549930 2 1 iter: 24 14:57:49 -7.75 -4.83 -535.549828 2 1 Converged after 24 iterations. Dipole moment: (-57.097861, -46.323968, -0.659281) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.656790 Potential: -600.474058 External: +0.000000 XC: -398.602404 Entropy (-ST): -1.614056 Local: +24.676872 -------------------------- Free energy: -536.356856 Extrapolated: -535.549828 Dipole-layer corrected work functions: 5.684834, 7.685035 eV Fermi level: -6.68493 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78225 0.48383 0 335 -6.66339 0.29757 0 336 -6.65014 0.27592 0 337 -6.62519 0.23663 1 334 -6.76551 0.46080 1 335 -6.69822 0.35545 1 336 -6.66284 0.29666 1 337 -6.65724 0.28748 No gap Forces in eV/Ang: 0 O -0.00002 0.00323 -0.31094 1 O -0.00005 0.00004 0.47247 2 O -0.45554 -0.00605 -0.66360 3 O 0.45554 -0.00604 -0.66361 4 O 0.00002 -0.00346 0.04699 5 O -0.00054 0.04561 0.22008 6 O 0.00284 0.02893 -0.07770 7 O -0.00280 0.02890 -0.07769 8 O -0.00011 0.19552 0.13352 9 O 0.00103 -0.03863 0.10837 10 O -0.07502 -0.00539 0.04482 11 O 0.07479 -0.00537 0.04328 12 O -0.00039 0.22912 0.02228 13 O 0.10632 -0.01366 0.03792 14 O -0.00001 -0.01038 -0.36266 15 O -0.00002 0.00216 0.52511 16 O -0.44752 -0.00241 -0.65014 17 O 0.44751 -0.00241 -0.65015 18 O 0.00017 0.00351 0.02826 19 O -0.00046 -0.07449 0.44988 20 O -0.05035 -0.00344 -0.03644 21 O 0.05041 -0.00345 -0.03640 22 O 0.00168 0.13757 -0.28583 23 O 0.00040 0.02087 0.01045 24 O -0.00960 -0.04132 0.00520 25 O 0.00961 -0.04139 0.00499 26 O 0.00017 -1.17600 0.71938 27 O -0.28132 0.09078 0.17708 28 O 0.28265 0.09134 0.18219 29 O -0.00000 0.01824 -0.33660 30 O -0.00001 0.00327 0.52530 31 O -0.45848 0.00745 -0.66135 32 O 0.45847 0.00744 -0.66136 33 O -0.00000 -0.00569 0.00674 34 O -0.00034 0.09798 0.47035 35 O 0.00380 -0.03619 -0.08195 36 O -0.00376 -0.03616 -0.08191 37 O -0.00116 0.20714 -0.51994 38 O 0.00027 0.00185 -0.01584 39 O -0.02065 -0.07359 0.06587 40 O 0.02073 -0.07314 0.06550 41 O 0.18438 0.24784 -0.06201 42 O -0.18217 0.24945 -0.06288 43 O -0.00002 0.00053 1.48149 44 O -0.00001 -0.01086 1.40760 45 O -0.00000 0.01337 1.41073 46 Ru -0.00002 0.00007 1.63230 47 Ru 0.00004 0.08461 -2.42843 48 Ru 0.00012 -0.00101 -0.04300 49 Ru 0.00015 0.12690 -0.35061 50 Ru 0.00016 0.24897 -0.27039 51 Ru 0.00025 0.00682 0.06856 52 Ru -0.00053 0.01996 0.09937 53 Ru 0.00001 0.34851 0.33676 54 Ru -0.00001 -0.00673 1.64950 55 Ru 0.00003 -0.00549 -2.38655 56 Ru 0.00001 -0.12090 0.27693 57 Ru 0.00004 0.05205 -0.23965 58 Ru -0.00009 -0.04200 -0.24404 59 Ru 0.00022 -0.01448 0.07747 60 Ru -0.00000 0.00300 1.64110 61 Ru 0.00003 -0.08125 -2.42985 62 Ru 0.00000 0.09941 0.27280 63 Ru 0.00012 -0.22548 -0.28575 64 Ru -0.00010 0.01193 0.15609 65 Ru 0.00026 -0.03149 0.03398 66 Ru -0.00071 -0.69489 0.17931 67 O 0.00256 -0.04341 -0.10215 68 O -0.10573 -0.01415 0.03893 69 Ti 0.00075 -0.30775 0.25739 70 Ti -0.00027 0.65515 0.06352 71 Ti 0.00225 -0.28087 -1.47178 72 O -0.00031 -0.06267 0.14387 73 O 0.00860 0.08963 0.05064 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197756 -0.004147 20.127882 ( 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 0.000643 0.008761 23.362307 ( 0.0000, 0.0000, 0.0000) 9 O 3.197512 -0.009419 22.790781 ( 0.0000, 0.0000, 0.0000) 10 O 1.240300 1.537298 21.410943 ( 0.0000, 0.0000, 0.0000) 11 O 5.155119 1.537265 21.411368 ( 0.0000, 0.0000, 0.0000) 12 O 0.000052 -0.001140 25.749665 ( 0.0000, 0.0000, 0.0000) 13 O 4.438445 1.541714 24.732329 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197739 3.106433 20.168799 ( 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 0.000560 3.056731 23.404238 ( 0.0000, 0.0000, 0.0000) 23 O 3.197603 3.086757 22.558397 ( 0.0000, 0.0000, 0.0000) 24 O 1.226611 4.654794 21.438827 ( 0.0000, 0.0000, 0.0000) 25 O 5.168817 4.654792 21.438959 ( 0.0000, 0.0000, 0.0000) 26 O 0.000216 3.054748 25.993571 ( 0.0000, 0.0000, 0.0000) 27 O 4.547345 4.742568 24.844554 ( 0.0000, 0.0000, 0.0000) 28 O 1.848874 4.742768 24.845540 ( 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 3.197732 6.210034 20.168331 ( 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 0.000451 6.314045 23.418153 ( 0.0000, 0.0000, 0.0000) 38 O 3.197638 6.226688 22.554983 ( 0.0000, 0.0000, 0.0000) 39 O 1.241951 7.768895 21.407710 ( 0.0000, 0.0000, 0.0000) 40 O 5.153439 7.768865 21.408041 ( 0.0000, 0.0000, 0.0000) 41 O 4.466569 7.771977 24.762945 ( 0.0000, 0.0000, 0.0000) 42 O 1.929545 7.772089 24.764331 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000029 -0.026767 21.396226 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197705 1.497710 21.465690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198342 0.000022 24.981458 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000422 1.531678 24.685357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000038 3.093197 21.418991 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197704 4.658256 21.444055 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000027 6.208671 21.470423 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197702 7.812152 21.462120 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000414 7.857431 24.578843 ( 0.0000, 0.0000, 0.0000) 67 O 3.201037 0.006094 26.660992 ( 0.0000, 0.0000, 0.0000) 68 O 1.957894 1.541545 24.733360 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198297 6.192146 25.167286 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197974 3.138378 25.172647 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000235 4.357038 24.843044 ( 0.0000, 0.0000, 0.0000) 72 O 3.198072 3.014474 26.795919 ( 0.0000, 0.0000, 0.0000) 73 O 3.200691 6.290187 26.808809 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:59:54 -2.13 +inf -535.925660 3 1 iter: 2 15:00:48 -2.03 -2.37 -559.568840 3 1 iter: 3 15:01:43 -2.30 -1.46 -535.685707 4 1 iter: 4 15:02:37 -2.94 -2.71 -535.617541 3 1 iter: 5 15:03:31 -3.62 -3.14 -535.615661 3 1 iter: 6 15:04:26 -4.02 -3.16 -535.611923 3 1 iter: 7 15:05:21 -4.45 -3.37 -535.608269 3 1 iter: 8 15:06:16 -4.61 -3.31 -535.610049 2 1 iter: 9 15:07:10 -4.91 -3.46 -535.608417 2 1 iter: 10 15:08:05 -4.90 -3.63 -535.608005 2 1 iter: 11 15:08:59 -5.16 -3.75 -535.607982 3 1 iter: 12 15:09:53 -5.25 -3.64 -535.610988 3 1 iter: 13 15:10:48 -5.58 -3.50 -535.606509 2 1 iter: 14 15:11:42 -5.76 -3.69 -535.607778 2 1 iter: 15 15:12:37 -5.92 -3.99 -535.607970 2 1 iter: 16 15:13:31 -6.27 -3.96 -535.607234 2 1 iter: 17 15:14:26 -6.39 -4.27 -535.607462 2 1 iter: 18 15:15:20 -6.86 -4.22 -535.607486 2 1 iter: 19 15:16:15 -6.50 -4.31 -535.606941 2 1 iter: 20 15:17:09 -6.79 -4.18 -535.607170 2 1 iter: 21 15:18:04 -6.81 -4.40 -535.607343 2 1 iter: 22 15:18:59 -6.87 -4.65 -535.607075 2 1 iter: 23 15:19:53 -7.08 -4.38 -535.607309 2 1 iter: 24 15:20:48 -7.34 -4.78 -535.607132 2 1 iter: 25 15:21:42 -7.69 -4.48 -535.607234 2 1 Converged after 25 iterations. Dipole moment: (-57.087872, -46.653689, -0.674164) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.451414 Potential: -601.214087 External: +0.000000 XC: -398.715070 Entropy (-ST): -1.619965 Local: +24.680492 -------------------------- Free energy: -536.417216 Extrapolated: -535.607234 Dipole-layer corrected work functions: 5.684477, 7.729833 eV Fermi level: -6.70715 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80461 0.48402 0 335 -6.68398 0.29488 0 336 -6.67258 0.27628 0 337 -6.64466 0.23244 1 334 -6.78632 0.45880 1 335 -6.72069 0.35586 1 336 -6.69046 0.30557 1 337 -6.68240 0.29228 No gap Forces in eV/Ang: 0 O -0.00002 0.00446 -0.31141 1 O -0.00004 -0.00081 0.47336 2 O -0.45528 -0.00610 -0.66323 3 O 0.45528 -0.00609 -0.66324 4 O 0.00003 -0.00479 0.05256 5 O -0.00052 0.04066 0.20399 6 O 0.00137 0.02825 -0.07566 7 O -0.00132 0.02823 -0.07564 8 O -0.00096 0.18180 0.12170 9 O 0.00088 -0.04091 0.10553 10 O -0.05964 -0.00829 0.02947 11 O 0.05931 -0.00815 0.02783 12 O -0.00025 0.20771 0.00462 13 O 0.09014 -0.01143 0.02900 14 O -0.00001 -0.01201 -0.36007 15 O -0.00002 0.00272 0.52738 16 O -0.44765 -0.00236 -0.64964 17 O 0.44764 -0.00236 -0.64964 18 O 0.00015 0.00418 0.02960 19 O -0.00045 -0.07572 0.41873 20 O -0.05180 -0.00329 -0.03486 21 O 0.05186 -0.00330 -0.03481 22 O 0.00175 0.02191 -0.42770 23 O 0.00043 0.01881 0.00391 24 O -0.01125 -0.04001 0.00150 25 O 0.01124 -0.04006 0.00145 26 O 0.00032 -1.15866 0.61062 27 O -0.23075 -0.01223 0.13822 28 O 0.23473 -0.01253 0.13815 29 O -0.00000 0.01542 -0.33318 30 O -0.00001 0.00350 0.52680 31 O -0.45807 0.00745 -0.66061 32 O 0.45807 0.00745 -0.66062 33 O -0.00001 -0.00989 0.00737 34 O -0.00031 0.08907 0.46947 35 O 0.00364 -0.03543 -0.08075 36 O -0.00360 -0.03539 -0.08072 37 O -0.00092 0.17042 -0.53342 38 O 0.00025 0.00249 -0.02425 39 O -0.01860 -0.05698 0.06163 40 O 0.01867 -0.05638 0.06090 41 O 0.16296 0.25242 -0.07825 42 O -0.15853 0.25332 -0.07985 43 O -0.00002 -0.00003 1.48222 44 O -0.00001 -0.01068 1.40868 45 O -0.00000 0.01364 1.41196 46 Ru -0.00002 -0.00022 1.63216 47 Ru 0.00004 0.08451 -2.42585 48 Ru 0.00011 -0.00075 -0.03842 49 Ru 0.00015 0.12091 -0.35936 50 Ru 0.00007 0.24391 -0.22149 51 Ru 0.00020 -0.00231 0.07943 52 Ru -0.00043 0.03290 0.08003 53 Ru -0.00014 0.31506 0.38369 54 Ru -0.00001 -0.00655 1.64878 55 Ru 0.00003 -0.00550 -2.38448 56 Ru 0.00002 -0.12041 0.28104 57 Ru 0.00003 0.07036 -0.24150 58 Ru -0.00007 -0.04891 -0.27339 59 Ru 0.00021 -0.01653 0.07728 60 Ru -0.00000 0.00302 1.63916 61 Ru 0.00003 -0.08111 -2.42812 62 Ru -0.00000 0.09939 0.27509 63 Ru 0.00012 -0.23228 -0.28800 64 Ru -0.00011 0.03266 0.11626 65 Ru 0.00023 -0.02424 0.04131 66 Ru -0.00073 -0.70811 0.27488 67 O 0.00243 -0.04020 -0.08425 68 O -0.08919 -0.01199 0.03046 69 Ti 0.00093 -0.29715 0.26200 70 Ti -0.00025 0.66034 0.07520 71 Ti 0.00196 0.10499 -0.99043 72 O 0.00018 -0.06923 0.14649 73 O 0.01096 0.10780 0.08770 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197754 -0.004264 20.128630 ( 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 0.000632 0.013260 23.362276 ( 0.0000, 0.0000, 0.0000) 9 O 3.197538 -0.010141 22.793397 ( 0.0000, 0.0000, 0.0000) 10 O 1.239501 1.537676 21.411765 ( 0.0000, 0.0000, 0.0000) 11 O 5.155922 1.537631 21.412158 ( 0.0000, 0.0000, 0.0000) 12 O 0.000043 0.001447 25.753486 ( 0.0000, 0.0000, 0.0000) 13 O 4.439607 1.543135 24.733853 ( 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 3.197745 3.106456 20.169477 ( 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 0.000576 3.060456 23.398313 ( 0.0000, 0.0000, 0.0000) 23 O 3.197610 3.087467 22.559801 ( 0.0000, 0.0000, 0.0000) 24 O 1.226601 4.654249 21.438654 ( 0.0000, 0.0000, 0.0000) 25 O 5.168833 4.654240 21.438764 ( 0.0000, 0.0000, 0.0000) 26 O 0.000228 3.044427 26.002774 ( 0.0000, 0.0000, 0.0000) 27 O 4.549965 4.748629 24.851993 ( 0.0000, 0.0000, 0.0000) 28 O 1.846363 4.748851 24.852987 ( 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 3.197732 6.210069 20.168597 ( 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 0.000424 6.314751 23.414784 ( 0.0000, 0.0000, 0.0000) 38 O 3.197643 6.226494 22.555698 ( 0.0000, 0.0000, 0.0000) 39 O 1.241697 7.766793 21.408917 ( 0.0000, 0.0000, 0.0000) 40 O 5.153695 7.766768 21.409234 ( 0.0000, 0.0000, 0.0000) 41 O 4.471435 7.773732 24.764718 ( 0.0000, 0.0000, 0.0000) 42 O 1.924717 7.773869 24.766039 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000036 -0.025630 21.392737 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197715 1.497770 21.467419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198340 0.000924 24.981783 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000429 1.531686 24.691628 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000040 3.092686 21.410468 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197709 4.658199 21.445280 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000026 6.208022 21.472839 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197709 7.811550 21.462899 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000401 7.857878 24.572897 ( 0.0000, 0.0000, 0.0000) 67 O 3.201091 0.004772 26.660171 ( 0.0000, 0.0000, 0.0000) 68 O 1.956775 1.542962 24.734874 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198327 6.191292 25.170942 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197953 3.145812 25.175823 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000250 4.331992 24.811856 ( 0.0000, 0.0000, 0.0000) 72 O 3.198011 3.014272 26.798714 ( 0.0000, 0.0000, 0.0000) 73 O 3.201037 6.291681 26.810953 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:23:47 -2.05 +inf -535.682872 3 1 iter: 2 15:24:42 -2.79 -2.93 -536.668094 3 1 iter: 3 15:25:36 -3.26 -2.09 -535.666856 3 1 iter: 4 15:26:31 -3.84 -3.26 -535.663997 3 1 iter: 5 15:27:25 -4.19 -3.20 -535.663343 3 1 iter: 6 15:28:20 -4.39 -3.28 -535.662654 3 1 iter: 7 15:29:14 -4.80 -3.47 -535.661992 2 1 iter: 8 15:30:09 -4.96 -3.57 -535.660356 2 1 iter: 9 15:31:04 -4.96 -3.47 -535.673109 2 1 iter: 10 15:31:58 -5.05 -3.14 -535.662352 2 1 iter: 11 15:32:53 -5.11 -3.67 -535.660605 3 1 iter: 12 15:33:47 -5.46 -3.80 -535.660645 3 1 iter: 13 15:34:42 -5.85 -3.92 -535.661291 2 1 iter: 14 15:35:37 -6.08 -4.02 -535.660518 2 1 iter: 15 15:36:31 -6.39 -4.03 -535.660876 2 1 iter: 16 15:37:26 -6.41 -4.25 -535.660924 1 1 iter: 17 15:38:20 -6.51 -4.32 -535.660643 2 1 iter: 18 15:39:15 -6.74 -4.26 -535.660783 2 1 iter: 19 15:40:10 -6.77 -4.35 -535.661149 2 1 iter: 20 15:41:04 -6.85 -4.29 -535.660781 2 1 iter: 21 15:41:59 -6.91 -4.55 -535.660799 2 1 iter: 22 15:42:53 -7.00 -4.64 -535.660988 2 1 iter: 23 15:43:48 -7.31 -4.64 -535.660811 2 1 iter: 24 15:44:42 -7.71 -4.76 -535.660841 2 1 Converged after 24 iterations. Dipole moment: (-57.079114, -47.169512, -0.686093) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.749912 Potential: -601.537921 External: +0.000000 XC: -398.742419 Entropy (-ST): -1.625130 Local: +24.682152 -------------------------- Free energy: -536.473406 Extrapolated: -535.660841 Dipole-layer corrected work functions: 5.684525, 7.766072 eV Fermi level: -6.72530 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82261 0.48383 0 335 -6.70111 0.29321 0 336 -6.69093 0.27661 0 337 -6.65968 0.22774 1 334 -6.80312 0.45687 1 335 -6.73907 0.35625 1 336 -6.71439 0.31517 1 337 -6.70155 0.29394 No gap Forces in eV/Ang: 0 O -0.00002 0.00547 -0.31250 1 O -0.00004 -0.00121 0.47502 2 O -0.45552 -0.00593 -0.66328 3 O 0.45552 -0.00592 -0.66328 4 O 0.00004 -0.00578 0.05627 5 O -0.00048 0.03966 0.18469 6 O -0.00040 0.02759 -0.07437 7 O 0.00044 0.02758 -0.07434 8 O -0.00170 0.14226 0.10517 9 O 0.00061 -0.04339 0.09976 10 O -0.03178 -0.01357 -0.00054 11 O 0.03150 -0.01332 -0.00218 12 O 0.00003 0.14997 -0.02371 13 O 0.05441 -0.00095 0.02485 14 O -0.00001 -0.01337 -0.35953 15 O -0.00002 0.00291 0.52987 16 O -0.44834 -0.00279 -0.64962 17 O 0.44834 -0.00279 -0.64962 18 O 0.00013 0.00347 0.03141 19 O -0.00043 -0.07760 0.36698 20 O -0.05334 -0.00335 -0.03432 21 O 0.05340 -0.00337 -0.03427 22 O 0.00226 -0.11416 -0.53700 23 O 0.00043 0.01480 0.00309 24 O -0.01058 -0.03496 -0.00731 25 O 0.01053 -0.03497 -0.00718 26 O 0.00026 -0.96844 0.37736 27 O -0.13261 -0.09078 0.10676 28 O 0.13629 -0.08660 0.10747 29 O -0.00000 0.01306 -0.33002 30 O -0.00001 0.00350 0.52806 31 O -0.45826 0.00772 -0.66038 32 O 0.45825 0.00772 -0.66039 33 O -0.00001 -0.01445 0.00921 34 O -0.00030 0.07863 0.46838 35 O 0.00339 -0.03451 -0.08068 36 O -0.00335 -0.03448 -0.08065 37 O -0.00057 0.10827 -0.49878 38 O 0.00029 0.00154 -0.02380 39 O -0.01787 -0.02795 0.05112 40 O 0.01786 -0.02725 0.05006 41 O 0.12872 0.22375 -0.07886 42 O -0.12444 0.22467 -0.08091 43 O -0.00003 0.00024 1.48221 44 O -0.00001 -0.01097 1.40887 45 O -0.00000 0.01359 1.41266 46 Ru -0.00002 0.00032 1.63196 47 Ru 0.00004 0.08482 -2.42662 48 Ru 0.00011 0.00057 -0.03200 49 Ru 0.00015 0.11074 -0.37756 50 Ru -0.00005 0.20956 -0.13809 51 Ru 0.00015 -0.00971 0.08530 52 Ru -0.00009 0.05604 0.03596 53 Ru -0.00030 0.25007 0.38653 54 Ru -0.00001 -0.00685 1.64794 55 Ru 0.00004 -0.00636 -2.38519 56 Ru 0.00004 -0.12014 0.28580 57 Ru 0.00003 0.09442 -0.24946 58 Ru -0.00007 -0.04242 -0.27765 59 Ru 0.00019 -0.01978 0.06175 60 Ru -0.00000 0.00267 1.63681 61 Ru 0.00003 -0.08050 -2.42853 62 Ru -0.00000 0.09866 0.27719 63 Ru 0.00012 -0.24173 -0.29433 64 Ru -0.00009 0.04564 0.04544 65 Ru 0.00018 -0.01512 0.04433 66 Ru -0.00052 -0.60139 0.34378 67 O 0.00178 -0.03425 -0.04100 68 O -0.05342 -0.00162 0.02649 69 Ti 0.00131 -0.22172 0.25133 70 Ti -0.00025 0.58089 0.10149 71 Ti 0.00200 0.27527 -0.69370 72 O 0.00059 -0.06771 0.12447 73 O 0.01604 0.12196 0.13056 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197752 -0.004435 20.129750 ( 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 0.000599 0.018083 23.362823 ( 0.0000, 0.0000, 0.0000) 9 O 3.197565 -0.011170 22.796653 ( 0.0000, 0.0000, 0.0000) 10 O 1.238866 1.537916 21.412202 ( 0.0000, 0.0000, 0.0000) 11 O 5.156560 1.537861 21.412553 ( 0.0000, 0.0000, 0.0000) 12 O 0.000037 0.004222 25.757097 ( 0.0000, 0.0000, 0.0000) 13 O 4.440617 1.544835 24.735583 ( 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 3.197753 3.106480 20.170391 ( 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 0.000606 3.061952 23.387775 ( 0.0000, 0.0000, 0.0000) 23 O 3.197619 3.088247 22.561335 ( 0.0000, 0.0000, 0.0000) 24 O 1.226552 4.653571 21.438280 ( 0.0000, 0.0000, 0.0000) 25 O 5.168887 4.653556 21.438370 ( 0.0000, 0.0000, 0.0000) 26 O 0.000241 3.031565 26.010900 ( 0.0000, 0.0000, 0.0000) 27 O 4.553458 4.753696 24.860150 ( 0.0000, 0.0000, 0.0000) 28 O 1.843003 4.754031 24.861165 ( 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 3.197732 6.209983 20.168959 ( 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 0.000396 6.315238 23.409162 ( 0.0000, 0.0000, 0.0000) 38 O 3.197650 6.226274 22.556392 ( 0.0000, 0.0000, 0.0000) 39 O 1.241362 7.764782 21.410318 ( 0.0000, 0.0000, 0.0000) 40 O 5.154032 7.764766 21.410612 ( 0.0000, 0.0000, 0.0000) 41 O 4.476874 7.776304 24.766279 ( 0.0000, 0.0000, 0.0000) 42 O 1.919333 7.776472 24.767514 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000042 -0.023836 21.389371 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197726 1.497719 21.469764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198342 0.002471 24.981845 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000434 1.532018 24.700023 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000041 3.091991 21.399941 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197714 4.657995 21.446684 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000024 6.207643 21.474813 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197716 7.810933 21.463977 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000387 7.857110 24.568746 ( 0.0000, 0.0000, 0.0000) 67 O 3.201150 0.003265 26.659570 ( 0.0000, 0.0000, 0.0000) 68 O 1.955819 1.544655 24.736608 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198373 6.190355 25.176026 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197929 3.155510 25.179996 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000276 4.308355 24.779587 ( 0.0000, 0.0000, 0.0000) 72 O 3.197951 3.013759 26.802099 ( 0.0000, 0.0000, 0.0000) 73 O 3.201570 6.294052 26.814378 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:46:47 -2.00 +inf -535.710975 3 1 iter: 2 15:47:42 -2.84 -2.96 -535.738017 3 1 iter: 3 15:48:36 -3.43 -2.79 -535.703916 3 1 iter: 4 15:49:31 -3.83 -3.16 -535.776807 3 1 iter: 5 15:50:26 -4.12 -2.68 -535.701076 2 1 iter: 6 15:51:20 -4.36 -3.27 -535.699819 2 1 iter: 7 15:52:15 -4.62 -3.47 -535.700450 3 1 iter: 8 15:53:10 -4.84 -3.53 -535.698949 2 1 iter: 9 15:54:04 -4.94 -3.55 -535.700082 3 1 iter: 10 15:54:59 -4.99 -3.47 -535.702277 3 1 iter: 11 15:55:53 -5.29 -3.50 -535.698351 2 1 iter: 12 15:56:48 -5.69 -3.73 -535.698603 2 1 iter: 13 15:57:43 -6.13 -3.95 -535.698911 2 1 iter: 14 15:58:38 -6.33 -4.13 -535.698592 2 1 iter: 15 15:59:32 -6.40 -4.01 -535.699054 2 1 iter: 16 16:00:27 -6.62 -4.20 -535.699202 2 1 iter: 17 16:01:22 -6.86 -4.25 -535.698776 2 1 iter: 18 16:02:17 -6.76 -4.23 -535.698948 2 1 iter: 19 16:03:12 -6.58 -4.42 -535.699346 2 1 iter: 20 16:04:06 -6.75 -4.29 -535.699067 2 1 iter: 21 16:05:01 -7.08 -4.72 -535.699220 2 1 iter: 22 16:05:55 -7.29 -4.46 -535.699045 2 1 iter: 23 16:06:50 -7.34 -4.84 -535.698966 2 1 iter: 24 16:07:44 -7.81 -4.99 -535.698984 2 1 Converged after 24 iterations. Dipole moment: (-57.071933, -47.751818, -0.694898) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.796393 Potential: -601.620610 External: +0.000000 XC: -398.739516 Entropy (-ST): -1.629006 Local: +24.679252 -------------------------- Free energy: -536.513487 Extrapolated: -535.698984 Dipole-layer corrected work functions: 5.684277, 7.792537 eV Fermi level: -6.73841 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.83585 0.48400 0 335 -6.71337 0.29182 0 336 -6.70435 0.27711 0 337 -6.66972 0.22315 1 334 -6.81512 0.45527 1 335 -6.75267 0.35706 1 336 -6.73211 0.32284 1 337 -6.71562 0.29552 No gap Forces in eV/Ang: 0 O -0.00002 0.00607 -0.31090 1 O -0.00004 -0.00189 0.47781 2 O -0.45524 -0.00573 -0.66297 3 O 0.45524 -0.00572 -0.66298 4 O 0.00004 -0.00729 0.05552 5 O -0.00042 0.03995 0.16376 6 O -0.00246 0.02710 -0.07115 7 O 0.00250 0.02709 -0.07111 8 O -0.00185 0.09160 0.08356 9 O 0.00023 -0.04547 0.09286 10 O 0.00282 -0.01972 -0.03486 11 O -0.00286 -0.01923 -0.03623 12 O 0.00034 0.06114 -0.02914 13 O 0.00458 0.01720 0.02031 14 O -0.00001 -0.01405 -0.35698 15 O -0.00003 0.00316 0.53353 16 O -0.44850 -0.00322 -0.64916 17 O 0.44849 -0.00322 -0.64917 18 O 0.00012 0.00046 0.03069 19 O -0.00042 -0.07730 0.28564 20 O -0.05526 -0.00378 -0.03229 21 O 0.05532 -0.00381 -0.03223 22 O 0.00159 -0.29126 -0.57636 23 O 0.00034 0.00844 0.00656 24 O -0.00890 -0.02529 -0.02021 25 O 0.00883 -0.02527 -0.01990 26 O 0.00144 -0.68816 0.08288 27 O -0.05782 -0.16434 0.05495 28 O 0.05548 -0.16249 0.05689 29 O -0.00001 0.01175 -0.32613 30 O -0.00001 0.00358 0.53011 31 O -0.45808 0.00797 -0.65968 32 O 0.45807 0.00797 -0.65969 33 O -0.00001 -0.01877 0.00991 34 O -0.00028 0.06886 0.47123 35 O 0.00269 -0.03342 -0.07892 36 O -0.00265 -0.03339 -0.07889 37 O 0.00065 0.04322 -0.41777 38 O 0.00032 -0.00153 -0.01708 39 O -0.01601 0.01538 0.03253 40 O 0.01612 0.01585 0.03144 41 O 0.03880 0.16275 -0.07860 42 O -0.03697 0.16357 -0.08058 43 O -0.00003 0.00045 1.48313 44 O -0.00001 -0.01134 1.40990 45 O -0.00000 0.01375 1.41424 46 Ru -0.00002 0.00049 1.63175 47 Ru 0.00004 0.08504 -2.42460 48 Ru 0.00010 0.00224 -0.01989 49 Ru 0.00015 0.09717 -0.39978 50 Ru -0.00015 0.15571 -0.04561 51 Ru 0.00007 -0.01929 0.08701 52 Ru 0.00022 0.07812 0.00263 53 Ru -0.00035 0.17870 0.33248 54 Ru -0.00001 -0.00708 1.64729 55 Ru 0.00003 -0.00691 -2.38287 56 Ru 0.00005 -0.11996 0.29432 57 Ru 0.00004 0.11921 -0.26094 58 Ru -0.00005 -0.03821 -0.25682 59 Ru 0.00015 -0.02109 0.04413 60 Ru -0.00000 0.00262 1.63458 61 Ru 0.00003 -0.08005 -2.42618 62 Ru -0.00001 0.09761 0.28212 63 Ru 0.00011 -0.25007 -0.30043 64 Ru -0.00004 0.05292 -0.03905 65 Ru 0.00010 -0.00213 0.04653 66 Ru -0.00009 -0.45329 0.35914 67 O 0.00119 -0.02371 -0.00932 68 O -0.00435 0.01652 0.02178 69 Ti 0.00169 -0.10532 0.22336 70 Ti -0.00008 0.42962 0.09865 71 Ti 0.00259 0.61702 -0.10589 72 O 0.00102 -0.05694 0.10256 73 O 0.02229 0.13584 0.17370 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197752 -0.004653 20.131125 ( 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 0.000548 0.021557 23.364541 ( 0.0000, 0.0000, 0.0000) 9 O 3.197580 -0.012417 22.799880 ( 0.0000, 0.0000, 0.0000) 10 O 1.238793 1.537724 21.411698 ( 0.0000, 0.0000, 0.0000) 11 O 5.156638 1.537671 21.412008 ( 0.0000, 0.0000, 0.0000) 12 O 0.000042 0.006088 25.759066 ( 0.0000, 0.0000, 0.0000) 13 O 4.440860 1.546352 24.736936 ( 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 3.197759 3.106460 20.171357 ( 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 0.000629 3.057501 23.373414 ( 0.0000, 0.0000, 0.0000) 23 O 3.197629 3.088798 22.562456 ( 0.0000, 0.0000, 0.0000) 24 O 1.226432 4.652933 21.437625 ( 0.0000, 0.0000, 0.0000) 25 O 5.169010 4.652915 21.437706 ( 0.0000, 0.0000, 0.0000) 26 O 0.000279 3.018014 26.013706 ( 0.0000, 0.0000, 0.0000) 27 O 4.555554 4.754368 24.865703 ( 0.0000, 0.0000, 0.0000) 28 O 1.840919 4.754787 24.866756 ( 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 3.197732 6.209676 20.169328 ( 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 0.000397 6.315584 23.401044 ( 0.0000, 0.0000, 0.0000) 38 O 3.197659 6.226081 22.556739 ( 0.0000, 0.0000, 0.0000) 39 O 1.241006 7.764030 21.411448 ( 0.0000, 0.0000, 0.0000) 40 O 5.154393 7.764024 21.411711 ( 0.0000, 0.0000, 0.0000) 41 O 4.480092 7.779410 24.766377 ( 0.0000, 0.0000, 0.0000) 42 O 1.916149 7.779608 24.767533 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000043 -0.021201 21.387301 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197733 1.497425 21.472335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198349 0.004581 24.981932 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000432 1.533806 24.708573 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000042 3.091040 21.390280 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197719 4.657596 21.447985 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000022 6.207971 21.475110 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197721 7.810588 21.465231 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000380 7.852681 24.569955 ( 0.0000, 0.0000, 0.0000) 67 O 3.201199 0.002101 26.659095 ( 0.0000, 0.0000, 0.0000) 68 O 1.955611 1.546165 24.737986 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198427 6.189489 25.181928 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197913 3.165649 25.183637 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000330 4.303288 24.764427 ( 0.0000, 0.0000, 0.0000) 72 O 3.197923 3.012848 26.805518 ( 0.0000, 0.0000, 0.0000) 73 O 3.202260 6.297327 26.818881 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:09:50 -2.33 +inf -535.765767 3 1 iter: 2 16:10:44 -2.68 -2.74 -539.339404 3 1 iter: 3 16:11:40 -2.91 -1.84 -535.741803 3 1 iter: 4 16:12:34 -3.75 -2.96 -535.741886 3 1 iter: 5 16:13:29 -4.33 -3.12 -535.736773 3 1 iter: 6 16:14:24 -4.65 -3.32 -535.733901 2 1 iter: 7 16:15:18 -4.70 -3.44 -535.731947 3 1 iter: 8 16:16:13 -4.84 -3.58 -535.730712 2 1 iter: 9 16:17:08 -5.05 -3.63 -535.734317 2 1 iter: 10 16:18:03 -5.07 -3.47 -535.730068 2 1 iter: 11 16:18:58 -5.35 -3.65 -535.731986 2 1 iter: 12 16:19:52 -5.64 -3.78 -535.731009 3 1 iter: 13 16:20:47 -5.96 -3.92 -535.730608 2 1 iter: 14 16:21:42 -6.16 -4.04 -535.730860 2 1 iter: 15 16:22:37 -6.29 -4.21 -535.730501 2 1 iter: 16 16:23:31 -6.37 -4.18 -535.730589 2 1 iter: 17 16:24:26 -6.45 -4.34 -535.731329 2 1 iter: 18 16:25:21 -6.58 -4.15 -535.730527 2 1 iter: 19 16:26:16 -6.76 -4.32 -535.730852 2 1 iter: 20 16:27:11 -6.93 -4.57 -535.731102 2 1 iter: 21 16:28:06 -7.22 -4.34 -535.730789 2 1 iter: 22 16:29:00 -7.54 -4.79 -535.731006 2 1 Converged after 22 iterations. Dipole moment: (-57.079659, -48.242963, -0.691215) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.817755 Potential: -600.828973 External: +0.000000 XC: -398.588023 Entropy (-ST): -1.626819 Local: +24.681645 -------------------------- Free energy: -536.544415 Extrapolated: -535.731006 Dipole-layer corrected work functions: 5.683884, 7.780971 eV Fermi level: -6.73243 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.83039 0.48469 0 335 -6.70786 0.29258 0 336 -6.69825 0.27692 0 337 -6.66289 0.22190 1 334 -6.80889 0.45490 1 335 -6.74721 0.35793 1 336 -6.72308 0.31777 1 337 -6.71019 0.29643 No gap Forces in eV/Ang: 0 O -0.00002 0.00539 -0.30779 1 O -0.00004 -0.00292 0.48124 2 O -0.45453 -0.00546 -0.66310 3 O 0.45453 -0.00545 -0.66311 4 O 0.00004 -0.00903 0.04884 5 O -0.00036 0.04555 0.15757 6 O -0.00364 0.02686 -0.06798 7 O 0.00368 0.02685 -0.06793 8 O -0.00136 0.02831 0.07501 9 O -0.00003 -0.04307 0.08635 10 O 0.02742 -0.02351 -0.06212 11 O -0.02726 -0.02285 -0.06327 12 O 0.00046 -0.00111 -0.01064 13 O -0.04410 0.04373 0.02615 14 O -0.00001 -0.01377 -0.35577 15 O -0.00003 0.00375 0.53657 16 O -0.44781 -0.00329 -0.64921 17 O 0.44781 -0.00329 -0.64922 18 O 0.00013 -0.00481 0.03165 19 O -0.00041 -0.07663 0.21423 20 O -0.05637 -0.00401 -0.03052 21 O 0.05643 -0.00404 -0.03046 22 O 0.00308 -0.22756 -0.28173 23 O 0.00025 0.00532 0.02262 24 O -0.00150 -0.01228 -0.03814 25 O 0.00149 -0.01223 -0.03777 26 O -0.00001 -0.45906 -0.04463 27 O -0.00975 -0.16355 0.04614 28 O 0.00546 -0.16359 0.04856 29 O -0.00000 0.01327 -0.32414 30 O -0.00001 0.00353 0.53078 31 O -0.45746 0.00780 -0.65958 32 O 0.45746 0.00780 -0.65959 33 O -0.00001 -0.01783 0.01321 34 O -0.00028 0.06526 0.47074 35 O 0.00214 -0.03307 -0.07727 36 O -0.00210 -0.03304 -0.07723 37 O 0.00009 0.00107 -0.28138 38 O 0.00033 -0.00759 0.00166 39 O -0.01665 0.04492 0.01549 40 O 0.01684 0.04508 0.01449 41 O -0.05219 0.07364 -0.06108 42 O 0.05330 0.07367 -0.05949 43 O -0.00003 -0.00001 1.48559 44 O -0.00001 -0.01091 1.41246 45 O -0.00000 0.01393 1.41694 46 Ru -0.00002 -0.00001 1.62947 47 Ru 0.00004 0.08525 -2.42120 48 Ru 0.00010 0.00408 -0.00435 49 Ru 0.00014 0.08339 -0.42396 50 Ru -0.00014 0.07713 0.04473 51 Ru 0.00001 -0.02380 0.07933 52 Ru 0.00030 0.09115 -0.03073 53 Ru -0.00026 0.07799 0.17071 54 Ru -0.00001 -0.00657 1.64476 55 Ru 0.00003 -0.00651 -2.38007 56 Ru 0.00007 -0.11985 0.30417 57 Ru 0.00005 0.13762 -0.27733 58 Ru 0.00001 -0.02541 -0.16820 59 Ru 0.00009 -0.01894 0.02226 60 Ru -0.00000 0.00269 1.63175 61 Ru 0.00003 -0.08053 -2.42327 62 Ru -0.00001 0.09594 0.28825 63 Ru 0.00011 -0.25608 -0.30755 64 Ru 0.00006 0.04470 -0.12771 65 Ru 0.00003 0.00957 0.04746 66 Ru 0.00011 -0.22370 0.29422 67 O 0.00065 -0.01255 0.02499 68 O 0.04318 0.04237 0.02705 69 Ti 0.00193 0.05286 0.18721 70 Ti 0.00007 0.20393 0.10935 71 Ti 0.00172 0.45551 0.08815 72 O 0.00096 -0.03240 0.06845 73 O 0.02006 0.14509 0.20212 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197752 -0.005061 20.133313 ( 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 0.000474 0.024452 23.368193 ( 0.0000, 0.0000, 0.0000) 9 O 3.197591 -0.014438 22.804624 ( 0.0000, 0.0000, 0.0000) 10 O 1.239479 1.536972 21.409667 ( 0.0000, 0.0000, 0.0000) 11 O 5.155962 1.536936 21.409920 ( 0.0000, 0.0000, 0.0000) 12 O 0.000058 0.007409 25.760861 ( 0.0000, 0.0000, 0.0000) 13 O 4.439741 1.548918 24.738802 ( 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 3.197767 3.106278 20.172914 ( 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 0.000717 3.049176 23.357157 ( 0.0000, 0.0000, 0.0000) 23 O 3.197642 3.089385 22.564114 ( 0.0000, 0.0000, 0.0000) 24 O 1.226363 4.652230 21.436021 ( 0.0000, 0.0000, 0.0000) 25 O 5.169081 4.652209 21.436102 ( 0.0000, 0.0000, 0.0000) 26 O 0.000299 2.998535 26.013640 ( 0.0000, 0.0000, 0.0000) 27 O 4.557410 4.751729 24.871751 ( 0.0000, 0.0000, 0.0000) 28 O 1.838977 4.752212 24.872887 ( 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 3.197731 6.209055 20.169977 ( 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 0.000393 6.315718 23.388817 ( 0.0000, 0.0000, 0.0000) 38 O 3.197674 6.225687 22.557308 ( 0.0000, 0.0000, 0.0000) 39 O 1.240366 7.764492 21.412652 ( 0.0000, 0.0000, 0.0000) 40 O 5.155044 7.764497 21.412866 ( 0.0000, 0.0000, 0.0000) 41 O 4.481175 7.783017 24.765387 ( 0.0000, 0.0000, 0.0000) 42 O 1.915110 7.783234 24.766539 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000040 -0.017790 21.386902 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197739 1.496693 21.476235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198364 0.008455 24.981454 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000426 1.536289 24.717962 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000043 3.089677 21.378908 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197725 4.656858 21.449466 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000023 6.208974 21.472247 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197726 7.810530 21.467338 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000377 7.846182 24.575929 ( 0.0000, 0.0000, 0.0000) 67 O 3.201255 0.000880 26.659173 ( 0.0000, 0.0000, 0.0000) 68 O 1.956737 1.548694 24.739895 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198521 6.191131 25.191064 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197900 3.177182 25.189060 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000406 4.306043 24.755409 ( 0.0000, 0.0000, 0.0000) 72 O 3.197913 3.011578 26.809960 ( 0.0000, 0.0000, 0.0000) 73 O 3.203297 6.303373 26.827183 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:31:05 -2.16 +inf -536.710253 3 1 iter: 2 16:32:05 -1.47 -2.10 -610.317723 37 1 iter: 3 16:32:59 -2.12 -1.20 -551.649078 35 1 iter: 4 16:33:54 -1.94 -1.55 -535.909555 4 1 iter: 5 16:34:48 -2.71 -2.56 -535.800956 3 1 iter: 6 16:35:42 -3.19 -2.86 -535.770134 2 1 iter: 7 16:36:37 -3.54 -3.16 -535.767006 3 1 iter: 8 16:37:31 -4.08 -3.15 -535.775275 3 1 iter: 9 16:38:26 -4.17 -3.11 -535.767086 3 1 iter: 10 16:39:21 -4.27 -3.20 -535.757868 3 1 iter: 11 16:40:15 -4.63 -3.42 -535.762906 2 1 iter: 12 16:41:10 -4.72 -3.31 -535.762986 3 1 iter: 13 16:42:04 -4.61 -3.32 -535.756231 3 1 iter: 14 16:42:59 -5.01 -3.30 -535.756159 3 1 iter: 15 16:43:53 -5.15 -3.76 -535.757576 2 1 iter: 16 16:44:48 -5.31 -3.72 -535.756303 2 1 iter: 17 16:45:42 -5.56 -3.97 -535.755640 2 1 iter: 18 16:46:37 -5.81 -3.82 -535.756141 2 1 iter: 19 16:47:31 -6.18 -4.06 -535.756235 2 1 iter: 20 16:48:26 -6.05 -4.22 -535.756185 2 1 iter: 21 16:49:21 -6.27 -4.22 -535.756869 2 1 iter: 22 16:50:15 -6.67 -4.26 -535.756704 2 1 iter: 23 16:51:10 -7.18 -4.50 -535.756486 2 1 iter: 24 16:52:05 -7.16 -4.62 -535.756789 2 1 iter: 25 16:52:59 -7.20 -4.48 -535.756849 2 1 iter: 26 16:53:54 -7.21 -4.46 -535.756622 2 1 iter: 27 16:54:48 -7.42 -4.90 -535.756685 2 1 Converged after 27 iterations. Dipole moment: (-57.097697, -48.709990, -0.680303) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.150065 Potential: -599.460459 External: +0.000000 XC: -398.318662 Entropy (-ST): -1.622132 Local: +24.683438 -------------------------- Free energy: -536.567751 Extrapolated: -535.756685 Dipole-layer corrected work functions: 5.684137, 7.748116 eV Fermi level: -6.71613 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.81409 0.48469 0 335 -6.69235 0.29389 0 336 -6.68140 0.27604 0 337 -6.64785 0.22376 1 334 -6.79263 0.45496 1 335 -6.73116 0.35834 1 336 -6.70143 0.30889 1 337 -6.69249 0.29413 No gap Forces in eV/Ang: 0 O -0.00002 0.00502 -0.30248 1 O -0.00005 -0.00366 0.48733 2 O -0.45460 -0.00502 -0.66327 3 O 0.45460 -0.00502 -0.66327 4 O 0.00004 -0.01243 0.02793 5 O -0.00027 0.05365 0.16093 6 O -0.00523 0.02690 -0.06490 7 O 0.00527 0.02690 -0.06484 8 O -0.00063 -0.05215 0.05810 9 O -0.00033 -0.02541 0.05680 10 O 0.04402 -0.02334 -0.07840 11 O -0.04359 -0.02248 -0.07892 12 O 0.00040 -0.08000 -0.00229 13 O -0.07703 0.07160 0.02994 14 O -0.00001 -0.01345 -0.35477 15 O -0.00004 0.00402 0.54119 16 O -0.44778 -0.00360 -0.64949 17 O 0.44778 -0.00360 -0.64949 18 O 0.00015 -0.01488 0.03034 19 O -0.00041 -0.07436 0.12212 20 O -0.05792 -0.00480 -0.02873 21 O 0.05797 -0.00484 -0.02867 22 O 0.00173 -0.05392 0.11080 23 O 0.00012 -0.00090 0.03431 24 O 0.00309 -0.00047 -0.05760 25 O -0.00296 -0.00043 -0.05716 26 O 0.00148 -0.03508 -0.19057 27 O 0.02179 -0.10360 0.05325 28 O -0.02475 -0.10418 0.05740 29 O -0.00001 0.01632 -0.32209 30 O -0.00001 0.00337 0.53268 31 O -0.45775 0.00776 -0.65961 32 O 0.45775 0.00776 -0.65962 33 O -0.00001 -0.00898 0.01614 34 O -0.00027 0.06701 0.46469 35 O 0.00117 -0.03286 -0.07513 36 O -0.00112 -0.03283 -0.07508 37 O -0.00175 -0.02936 -0.04712 38 O 0.00028 -0.01517 0.01770 39 O -0.01165 0.06760 -0.01147 40 O 0.01173 0.06748 -0.01233 41 O -0.11744 -0.02178 -0.02378 42 O 0.11840 -0.02273 -0.01972 43 O -0.00003 0.00029 1.48432 44 O -0.00001 -0.01125 1.41109 45 O -0.00000 0.01426 1.41582 46 Ru -0.00002 -0.00027 1.62767 47 Ru 0.00004 0.08588 -2.42226 48 Ru 0.00011 0.00636 0.01796 49 Ru 0.00014 0.06228 -0.45139 50 Ru -0.00009 -0.02126 0.11206 51 Ru -0.00002 -0.02077 0.05119 52 Ru 0.00037 0.07910 -0.02018 53 Ru -0.00032 -0.05430 -0.03949 54 Ru -0.00001 -0.00645 1.64330 55 Ru 0.00003 -0.00621 -2.38046 56 Ru 0.00009 -0.12035 0.31734 57 Ru 0.00007 0.15285 -0.30368 58 Ru 0.00018 -0.00557 -0.01863 59 Ru 0.00004 -0.01228 -0.00027 60 Ru -0.00001 0.00297 1.62985 61 Ru 0.00003 -0.08123 -2.42388 62 Ru -0.00002 0.09341 0.29584 63 Ru 0.00010 -0.25490 -0.31827 64 Ru 0.00012 0.02391 -0.19341 65 Ru 0.00002 0.01097 0.04256 66 Ru 0.00028 0.02961 0.14029 67 O 0.00101 0.00212 0.02078 68 O 0.07323 0.06948 0.02991 69 Ti 0.00237 0.21679 0.16465 70 Ti 0.00034 -0.06495 0.08632 71 Ti -0.00126 0.06556 0.08315 72 O 0.00056 0.00204 0.06558 73 O 0.00834 0.13128 0.14622 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197753 -0.005355 20.134245 ( 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 0.000446 0.023999 23.370369 ( 0.0000, 0.0000, 0.0000) 9 O 3.197586 -0.015286 22.806529 ( 0.0000, 0.0000, 0.0000) 10 O 1.240300 1.536360 21.407913 ( 0.0000, 0.0000, 0.0000) 11 O 5.155150 1.536344 21.408145 ( 0.0000, 0.0000, 0.0000) 12 O 0.000069 0.006540 25.760879 ( 0.0000, 0.0000, 0.0000) 13 O 4.438298 1.550520 24.739624 ( 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 3.197771 3.105988 20.173740 ( 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 0.000759 3.046257 23.355416 ( 0.0000, 0.0000, 0.0000) 23 O 3.197646 3.089462 22.564923 ( 0.0000, 0.0000, 0.0000) 24 O 1.226381 4.652056 21.434723 ( 0.0000, 0.0000, 0.0000) 25 O 5.169065 4.652035 21.434813 ( 0.0000, 0.0000, 0.0000) 26 O 0.000331 2.993030 26.010509 ( 0.0000, 0.0000, 0.0000) 27 O 4.557398 4.749009 24.873543 ( 0.0000, 0.0000, 0.0000) 28 O 1.838921 4.749496 24.874765 ( 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 3.197731 6.208769 20.170373 ( 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 0.000363 6.315586 23.384832 ( 0.0000, 0.0000, 0.0000) 38 O 3.197682 6.225369 22.557634 ( 0.0000, 0.0000, 0.0000) 39 O 1.240042 7.765780 21.412710 ( 0.0000, 0.0000, 0.0000) 40 O 5.155371 7.765787 21.412899 ( 0.0000, 0.0000, 0.0000) 41 O 4.479347 7.783712 24.764522 ( 0.0000, 0.0000, 0.0000) 42 O 1.916966 7.783917 24.765743 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000038 -0.017068 21.388472 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197739 1.496216 21.477866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198373 0.010521 24.981292 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000418 1.536487 24.719161 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000047 3.089235 21.376579 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197727 4.656479 21.449811 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000025 6.209625 21.468562 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197727 7.810685 21.468477 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000381 7.844083 24.580176 ( 0.0000, 0.0000, 0.0000) 67 O 3.201284 0.000708 26.659323 ( 0.0000, 0.0000, 0.0000) 68 O 1.958115 1.550255 24.740733 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198579 6.194610 25.195935 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197904 3.179023 25.191363 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000401 4.309795 24.756180 ( 0.0000, 0.0000, 0.0000) 72 O 3.197923 3.011255 26.812092 ( 0.0000, 0.0000, 0.0000) 73 O 3.203642 6.306852 26.831164 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:56:52 -2.96 +inf -535.922050 3 1 iter: 2 16:57:48 -2.23 -2.46 -551.200141 3 1 iter: 3 16:58:42 -2.43 -1.53 -535.883449 4 1 iter: 4 16:59:37 -3.22 -2.62 -535.781321 3 1 iter: 5 17:00:32 -3.70 -3.18 -535.773253 3 1 iter: 6 17:01:26 -4.18 -3.24 -535.767623 3 1 iter: 7 17:02:21 -4.68 -3.58 -535.767639 2 1 iter: 8 17:03:16 -4.80 -3.63 -535.767437 3 1 iter: 9 17:04:10 -5.14 -3.65 -535.765852 2 1 iter: 10 17:05:05 -5.58 -3.84 -535.766638 2 1 iter: 11 17:06:00 -5.55 -3.76 -535.765127 2 1 iter: 12 17:06:54 -5.64 -4.12 -535.764223 2 1 iter: 13 17:07:48 -6.03 -3.92 -535.765297 2 1 iter: 14 17:08:43 -6.17 -4.12 -535.764276 2 1 iter: 15 17:09:37 -6.53 -4.08 -535.764808 2 1 iter: 16 17:10:32 -6.83 -4.48 -535.764470 2 1 iter: 17 17:11:27 -7.05 -4.27 -535.764786 2 1 iter: 18 17:12:21 -7.00 -4.60 -535.764887 2 1 iter: 19 17:13:16 -6.98 -4.75 -535.764963 2 1 iter: 20 17:14:11 -7.31 -4.87 -535.765035 2 1 iter: 21 17:15:05 -7.69 -4.75 -535.764931 2 1 Converged after 21 iterations. Dipole moment: (-57.105268, -48.668396, -0.675430) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.568397 Potential: -598.972003 External: +0.000000 XC: -398.234540 Entropy (-ST): -1.619631 Local: +24.683030 -------------------------- Free energy: -536.574746 Extrapolated: -535.764931 Dipole-layer corrected work functions: 5.684479, 7.733677 eV Fermi level: -6.70908 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80678 0.48435 0 335 -6.68558 0.29435 0 336 -6.67397 0.27541 0 337 -6.64266 0.22654 1 334 -6.78577 0.45524 1 335 -6.72411 0.35835 1 336 -6.69260 0.30593 1 337 -6.68307 0.29022 No gap Forces in eV/Ang: 0 O -0.00002 0.00552 -0.30122 1 O -0.00005 -0.00384 0.48888 2 O -0.45521 -0.00492 -0.66324 3 O 0.45521 -0.00492 -0.66324 4 O 0.00004 -0.01385 0.01697 5 O -0.00025 0.05579 0.17043 6 O -0.00604 0.02693 -0.06483 7 O 0.00607 0.02693 -0.06477 8 O -0.00042 -0.06431 0.04678 9 O -0.00039 -0.01069 0.04055 10 O 0.03386 -0.01915 -0.06348 11 O -0.03322 -0.01835 -0.06359 12 O 0.00027 -0.08817 -0.01094 13 O -0.06033 0.07053 0.02500 14 O -0.00001 -0.01391 -0.35505 15 O -0.00004 0.00408 0.54173 16 O -0.44822 -0.00355 -0.64961 17 O 0.44822 -0.00354 -0.64961 18 O 0.00014 -0.01819 0.02706 19 O -0.00041 -0.07388 0.10455 20 O -0.05887 -0.00518 -0.02842 21 O 0.05892 -0.00522 -0.02836 22 O 0.00092 0.00640 0.17920 23 O 0.00004 -0.00341 0.03068 24 O 0.00053 -0.00096 -0.05734 25 O -0.00029 -0.00096 -0.05692 26 O 0.00171 0.02081 -0.19930 27 O 0.01842 -0.05339 0.07350 28 O -0.01956 -0.05315 0.07957 29 O -0.00001 0.01784 -0.32247 30 O -0.00001 0.00341 0.53261 31 O -0.45829 0.00762 -0.65961 32 O 0.45829 0.00762 -0.65962 33 O -0.00000 -0.00246 0.01588 34 O -0.00025 0.07212 0.45552 35 O 0.00070 -0.03309 -0.07485 36 O -0.00066 -0.03306 -0.07480 37 O -0.00064 -0.02149 0.05163 38 O 0.00021 -0.01675 0.01128 39 O -0.00443 0.06040 -0.01947 40 O 0.00445 0.06029 -0.02028 41 O -0.09627 -0.03495 -0.00572 42 O 0.09859 -0.03598 -0.00243 43 O -0.00003 0.00048 1.48214 44 O -0.00001 -0.01134 1.40879 45 O -0.00000 0.01442 1.41343 46 Ru -0.00002 -0.00042 1.62792 47 Ru 0.00004 0.08612 -2.42510 48 Ru 0.00011 0.00631 0.02727 49 Ru 0.00013 0.05514 -0.45421 50 Ru -0.00004 -0.03739 0.09094 51 Ru 0.00002 -0.01526 0.03145 52 Ru 0.00009 0.05477 -0.00416 53 Ru -0.00056 -0.08523 -0.06959 54 Ru -0.00001 -0.00641 1.64365 55 Ru 0.00002 -0.00589 -2.38306 56 Ru 0.00010 -0.12084 0.32287 57 Ru 0.00008 0.15018 -0.31375 58 Ru 0.00024 0.00084 0.02722 59 Ru 0.00005 -0.00673 0.00392 60 Ru -0.00001 0.00312 1.63022 61 Ru 0.00003 -0.08174 -2.42664 62 Ru -0.00002 0.09254 0.29848 63 Ru 0.00009 -0.24769 -0.32308 64 Ru 0.00006 0.01472 -0.15175 65 Ru 0.00003 0.00379 0.03802 66 Ru 0.00053 0.05291 0.05883 67 O 0.00139 0.00902 0.01261 68 O 0.05519 0.06787 0.02462 69 Ti 0.00146 0.19905 0.12356 70 Ti 0.00000 -0.09987 0.07034 71 Ti -0.00128 -0.05966 0.01841 72 O 0.00049 0.00905 0.08076 73 O 0.00584 0.12386 0.14921 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197755 -0.006228 20.136233 ( 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 0.000388 0.021711 23.375501 ( 0.0000, 0.0000, 0.0000) 9 O 3.197569 -0.016902 22.810768 ( 0.0000, 0.0000, 0.0000) 10 O 1.242312 1.534840 21.403539 ( 0.0000, 0.0000, 0.0000) 11 O 5.153170 1.534878 21.403737 ( 0.0000, 0.0000, 0.0000) 12 O 0.000093 0.003144 25.760343 ( 0.0000, 0.0000, 0.0000) 13 O 4.434709 1.554921 24.741607 ( 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 3.197782 3.105004 20.175835 ( 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 0.000843 3.041820 23.356620 ( 0.0000, 0.0000, 0.0000) 23 O 3.197656 3.089489 22.566978 ( 0.0000, 0.0000, 0.0000) 24 O 1.226362 4.651646 21.431081 ( 0.0000, 0.0000, 0.0000) 25 O 5.169095 4.651626 21.431198 ( 0.0000, 0.0000, 0.0000) 26 O 0.000434 2.982369 26.001025 ( 0.0000, 0.0000, 0.0000) 27 O 4.557114 4.743333 24.878712 ( 0.0000, 0.0000, 0.0000) 28 O 1.839080 4.743844 24.880260 ( 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 3.197731 6.208269 20.171453 ( 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 0.000314 6.315340 23.379277 ( 0.0000, 0.0000, 0.0000) 38 O 3.197701 6.224402 22.558301 ( 0.0000, 0.0000, 0.0000) 39 O 1.239434 7.769363 21.412325 ( 0.0000, 0.0000, 0.0000) 40 O 5.155985 7.769371 21.412451 ( 0.0000, 0.0000, 0.0000) 41 O 4.474300 7.784445 24.762853 ( 0.0000, 0.0000, 0.0000) 42 O 1.922140 7.784605 24.764261 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000033 -0.016366 21.392719 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197741 1.495081 21.481326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198386 0.015172 24.981290 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000388 1.535136 24.719812 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000059 3.088471 21.373482 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197732 4.655690 21.450699 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000029 6.211090 21.459226 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197730 7.810914 21.471387 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000402 7.840271 24.588797 ( 0.0000, 0.0000, 0.0000) 67 O 3.201378 0.000681 26.659629 ( 0.0000, 0.0000, 0.0000) 68 O 1.961449 1.554511 24.742731 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198706 6.204562 25.207333 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197908 3.180650 25.196901 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000368 4.314927 24.756317 ( 0.0000, 0.0000, 0.0000) 72 O 3.197956 3.010842 26.818204 ( 0.0000, 0.0000, 0.0000) 73 O 3.204375 6.316023 26.841916 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:17:10 -2.32 +inf -535.803996 3 1 iter: 2 17:18:04 -2.82 -2.84 -537.584266 3 1 iter: 3 17:18:59 -3.18 -2.00 -535.786153 3 1 iter: 4 17:19:53 -3.82 -3.21 -535.792911 3 1 iter: 5 17:20:48 -4.35 -3.05 -535.786922 3 1 iter: 6 17:21:42 -4.41 -3.23 -535.783269 2 1 iter: 7 17:22:37 -4.66 -3.30 -535.778992 2 1 iter: 8 17:23:31 -5.10 -3.55 -535.781233 2 1 iter: 9 17:24:26 -5.02 -3.45 -535.776541 2 1 iter: 10 17:25:21 -5.27 -3.49 -535.780140 2 1 iter: 11 17:26:15 -5.28 -3.63 -535.779423 2 1 iter: 12 17:27:11 -5.44 -3.72 -535.778564 3 1 iter: 13 17:28:05 -5.68 -3.98 -535.777259 2 1 iter: 14 17:29:00 -6.17 -3.89 -535.778351 2 1 iter: 15 17:29:54 -6.39 -4.15 -535.777471 2 1 iter: 16 17:30:49 -6.87 -4.03 -535.777740 2 1 iter: 17 17:31:43 -6.81 -4.14 -535.777839 2 1 iter: 18 17:32:37 -6.77 -4.26 -535.777842 2 1 iter: 19 17:33:32 -6.85 -4.25 -535.777850 2 1 iter: 20 17:34:27 -6.61 -4.33 -535.778945 2 1 iter: 21 17:35:21 -6.94 -4.14 -535.778307 2 1 iter: 22 17:36:16 -7.03 -4.65 -535.778364 2 1 iter: 23 17:37:11 -7.27 -4.70 -535.778511 2 1 iter: 24 17:38:05 -7.59 -4.48 -535.778389 2 1 Converged after 24 iterations. Dipole moment: (-57.120688, -48.346176, -0.670104) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.724025 Potential: -598.277437 External: +0.000000 XC: -398.098982 Entropy (-ST): -1.614274 Local: +24.681141 -------------------------- Free energy: -536.585526 Extrapolated: -535.778389 Dipole-layer corrected work functions: 5.683984, 7.717022 eV Fermi level: -6.70050 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.79871 0.48501 0 335 -6.67689 0.29416 0 336 -6.66499 0.27476 0 337 -6.63858 0.23331 1 334 -6.77771 0.45597 1 335 -6.71624 0.35950 1 336 -6.68319 0.30455 1 337 -6.66696 0.27795 No gap Forces in eV/Ang: 0 O -0.00002 0.00709 -0.29763 1 O -0.00005 -0.00403 0.49374 2 O -0.45524 -0.00468 -0.66248 3 O 0.45524 -0.00467 -0.66248 4 O 0.00004 -0.01263 -0.00642 5 O -0.00021 0.05890 0.19629 6 O -0.00684 0.02701 -0.06309 7 O 0.00687 0.02701 -0.06302 8 O 0.00010 -0.07712 0.00465 9 O -0.00049 0.02310 -0.00198 10 O 0.00306 -0.00595 -0.01922 11 O -0.00250 -0.00564 -0.01850 12 O -0.00010 -0.07089 -0.00662 13 O 0.02249 0.04179 0.00296 14 O -0.00000 -0.01504 -0.35563 15 O -0.00004 0.00446 0.54461 16 O -0.44783 -0.00321 -0.64901 17 O 0.44784 -0.00321 -0.64901 18 O 0.00006 -0.02139 0.01353 19 O -0.00039 -0.07360 0.08001 20 O -0.06077 -0.00619 -0.02514 21 O 0.06082 -0.00624 -0.02507 22 O -0.00034 0.07286 0.16498 23 O -0.00016 -0.00780 0.01383 24 O -0.00859 -0.00299 -0.04649 25 O 0.00907 -0.00315 -0.04599 26 O -0.00062 0.17103 -0.06228 27 O 0.00233 0.04503 0.11259 28 O -0.00027 0.04615 0.11770 29 O -0.00001 0.02015 -0.32387 30 O -0.00000 0.00346 0.53504 31 O -0.45805 0.00709 -0.65893 32 O 0.45805 0.00709 -0.65893 33 O 0.00003 0.01128 0.01276 34 O -0.00019 0.08403 0.42359 35 O 0.00046 -0.03373 -0.07311 36 O -0.00040 -0.03370 -0.07305 37 O 0.00122 -0.00037 0.15173 38 O 0.00007 -0.01403 -0.00326 39 O 0.01360 0.02719 -0.02530 40 O -0.01361 0.02710 -0.02576 41 O -0.03012 -0.02536 0.02593 42 O 0.03212 -0.02530 0.02669 43 O -0.00003 0.00084 1.48473 44 O -0.00001 -0.01120 1.41136 45 O 0.00000 0.01468 1.41571 46 Ru -0.00002 -0.00084 1.62592 47 Ru 0.00004 0.08670 -2.42140 48 Ru 0.00013 0.00453 0.05051 49 Ru 0.00011 0.04040 -0.44826 50 Ru 0.00010 -0.04532 0.01972 51 Ru 0.00019 -0.00818 -0.01035 52 Ru -0.00056 -0.00011 0.02128 53 Ru -0.00146 -0.12593 -0.07314 54 Ru -0.00001 -0.00593 1.64235 55 Ru 0.00002 -0.00506 -2.37932 56 Ru 0.00012 -0.12216 0.34031 57 Ru 0.00008 0.13785 -0.32864 58 Ru 0.00034 0.00558 0.08217 59 Ru 0.00013 -0.00175 0.01617 60 Ru -0.00000 0.00311 1.62880 61 Ru 0.00003 -0.08328 -2.42329 62 Ru -0.00002 0.09069 0.30922 63 Ru 0.00005 -0.22585 -0.32919 64 Ru -0.00006 0.00356 -0.02220 65 Ru 0.00003 -0.00476 0.02661 66 Ru 0.00110 0.03336 -0.08022 67 O 0.00217 0.02030 0.00266 68 O -0.02707 0.03829 0.00130 69 Ti 0.00023 0.09361 0.10058 70 Ti -0.00112 -0.09602 0.08401 71 Ti -0.00034 -0.18103 -0.06640 72 O 0.00063 0.01382 0.07544 73 O -0.00061 0.11141 0.14520 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197757 -0.006798 20.136999 ( 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 0.000366 0.019666 23.377686 ( 0.0000, 0.0000, 0.0000) 9 O 3.197554 -0.017227 22.812572 ( 0.0000, 0.0000, 0.0000) 10 O 1.243162 1.534114 21.401423 ( 0.0000, 0.0000, 0.0000) 11 O 5.152343 1.534178 21.401617 ( 0.0000, 0.0000, 0.0000) 12 O 0.000101 0.000701 25.760085 ( 0.0000, 0.0000, 0.0000) 13 O 4.433709 1.557416 24.742503 ( 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 3.197787 3.104246 20.176949 ( 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 0.000877 3.041280 23.359558 ( 0.0000, 0.0000, 0.0000) 23 O 3.197657 3.089388 22.568075 ( 0.0000, 0.0000, 0.0000) 24 O 1.226204 4.651397 21.428801 ( 0.0000, 0.0000, 0.0000) 25 O 5.169265 4.651375 21.428938 ( 0.0000, 0.0000, 0.0000) 26 O 0.000463 2.980061 25.996963 ( 0.0000, 0.0000, 0.0000) 27 O 4.556895 4.741726 24.882845 ( 0.0000, 0.0000, 0.0000) 28 O 1.839277 4.742260 24.884607 ( 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 3.197731 6.208237 20.172119 ( 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 0.000309 6.315344 23.378934 ( 0.0000, 0.0000, 0.0000) 38 O 3.197710 6.223773 22.558531 ( 0.0000, 0.0000, 0.0000) 39 O 1.239379 7.771258 21.411808 ( 0.0000, 0.0000, 0.0000) 40 O 5.156043 7.771264 21.411901 ( 0.0000, 0.0000, 0.0000) 41 O 4.471796 7.784527 24.762535 ( 0.0000, 0.0000, 0.0000) 42 O 1.924725 7.784671 24.764033 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000033 -0.016658 21.394684 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197746 1.494447 21.482669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198382 0.017167 24.981615 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000350 1.532702 24.719200 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000069 3.088217 21.373297 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197737 4.655303 21.451377 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000030 6.211808 21.454983 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197732 7.810940 21.473080 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000429 7.838722 24.591353 ( 0.0000, 0.0000, 0.0000) 67 O 3.201455 0.000966 26.659806 ( 0.0000, 0.0000, 0.0000) 68 O 1.962273 1.556888 24.743604 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198766 6.210096 25.214122 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197890 3.180216 25.200822 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000349 4.314133 24.754008 ( 0.0000, 0.0000, 0.0000) 72 O 3.197981 3.010847 26.821989 ( 0.0000, 0.0000, 0.0000) 73 O 3.204669 6.321797 26.848845 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:40:11 -2.87 +inf -535.997863 3 1 iter: 2 17:41:06 -2.11 -2.40 -556.007288 3 1 iter: 3 17:42:00 -2.34 -1.46 -536.130925 4 1 iter: 4 17:42:55 -2.95 -2.39 -535.801975 3 1 iter: 5 17:43:49 -3.47 -3.16 -535.792342 3 1 iter: 6 17:44:44 -3.97 -3.23 -535.786603 3 1 iter: 7 17:45:39 -4.54 -3.46 -535.787093 2 1 iter: 8 17:46:33 -4.49 -3.54 -535.792176 3 1 iter: 9 17:47:28 -4.90 -3.31 -535.788115 2 1 iter: 10 17:48:22 -5.24 -3.49 -535.784761 3 1 iter: 11 17:49:17 -5.42 -3.80 -535.786061 3 1 iter: 12 17:50:12 -5.51 -3.69 -535.784229 2 1 iter: 13 17:51:06 -5.51 -4.00 -535.782562 2 1 iter: 14 17:52:01 -5.99 -3.71 -535.784448 2 1 iter: 15 17:52:55 -6.06 -3.96 -535.783681 2 1 iter: 16 17:53:50 -6.11 -4.22 -535.783155 2 1 iter: 17 17:54:45 -6.54 -4.10 -535.783536 2 1 iter: 18 17:55:39 -6.66 -4.27 -535.783895 2 1 iter: 19 17:56:34 -6.92 -4.49 -535.783686 2 1 iter: 20 17:57:29 -7.02 -4.58 -535.784010 2 1 iter: 21 17:58:23 -7.48 -4.55 -535.784028 2 1 Converged after 21 iterations. Dipole moment: (-57.123966, -48.054201, -0.671251) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.547623 Potential: -598.140330 External: +0.000000 XC: -398.064313 Entropy (-ST): -1.613152 Local: +24.679568 -------------------------- Free energy: -536.590604 Extrapolated: -535.784028 Dipole-layer corrected work functions: 5.683873, 7.720390 eV Fermi level: -6.70213 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80037 0.48506 0 335 -6.67835 0.29388 0 336 -6.66624 0.27416 0 337 -6.64186 0.23581 1 334 -6.77944 0.45612 1 335 -6.71805 0.35981 1 336 -6.68493 0.30473 1 337 -6.66656 0.27467 No gap Forces in eV/Ang: 0 O -0.00001 0.00827 -0.29740 1 O -0.00005 -0.00300 0.49578 2 O -0.45576 -0.00444 -0.66172 3 O 0.45576 -0.00443 -0.66173 4 O 0.00006 -0.01296 -0.01110 5 O -0.00019 0.05809 0.20272 6 O -0.00781 0.02716 -0.06283 7 O 0.00784 0.02717 -0.06274 8 O -0.00024 -0.06740 -0.01633 9 O -0.00050 0.03839 -0.00974 10 O -0.01568 -0.00213 0.00918 11 O 0.01601 -0.00205 0.01000 12 O -0.00038 -0.05780 -0.01554 13 O 0.05305 0.00720 -0.00639 14 O 0.00000 -0.01585 -0.35519 15 O -0.00005 0.00402 0.54580 16 O -0.44820 -0.00348 -0.64849 17 O 0.44821 -0.00348 -0.64849 18 O -0.00001 -0.01592 0.00574 19 O -0.00036 -0.07545 0.07751 20 O -0.06232 -0.00671 -0.02354 21 O 0.06238 -0.00677 -0.02348 22 O -0.00044 0.03478 0.05703 23 O -0.00027 -0.00923 0.00179 24 O -0.00946 -0.00383 -0.03072 25 O 0.01010 -0.00407 -0.03011 26 O -0.00116 0.16808 -0.00729 27 O -0.00840 0.06711 0.11822 28 O 0.00797 0.06861 0.11909 29 O -0.00001 0.02063 -0.32212 30 O -0.00000 0.00330 0.53687 31 O -0.45839 0.00714 -0.65834 32 O 0.45839 0.00714 -0.65835 33 O 0.00004 0.01367 0.01104 34 O -0.00018 0.09215 0.40871 35 O 0.00009 -0.03453 -0.07210 36 O -0.00004 -0.03450 -0.07202 37 O 0.00157 -0.00358 0.12669 38 O -0.00009 -0.01437 -0.00880 39 O 0.01882 0.00765 -0.01746 40 O -0.01874 0.00765 -0.01768 41 O 0.00706 -0.00679 0.02738 42 O -0.00650 -0.00738 0.02803 43 O -0.00003 0.00211 1.48331 44 O -0.00001 -0.01171 1.40961 45 O 0.00000 0.01437 1.41416 46 Ru -0.00002 -0.00007 1.62606 47 Ru 0.00005 0.08729 -2.42163 48 Ru 0.00013 0.00249 0.06048 49 Ru 0.00010 0.03821 -0.44270 50 Ru 0.00014 -0.02517 -0.02503 51 Ru 0.00029 -0.00235 -0.02658 52 Ru -0.00069 -0.01541 0.01929 53 Ru -0.00211 -0.09547 -0.03375 54 Ru -0.00001 -0.00643 1.64243 55 Ru 0.00002 -0.00564 -2.37901 56 Ru 0.00013 -0.12337 0.34919 57 Ru 0.00009 0.13050 -0.33306 58 Ru 0.00037 -0.00099 0.08241 59 Ru 0.00014 -0.00125 0.02202 60 Ru -0.00000 0.00281 1.62845 61 Ru 0.00003 -0.08347 -2.42253 62 Ru -0.00003 0.09072 0.31595 63 Ru 0.00004 -0.21760 -0.33144 64 Ru 0.00003 -0.00141 0.06413 65 Ru 0.00001 -0.00724 0.01088 66 Ru 0.00121 -0.00977 -0.11023 67 O 0.00261 0.02748 0.00623 68 O -0.05483 0.00439 -0.00775 69 Ti -0.00081 -0.02199 0.09469 70 Ti -0.00163 -0.03837 0.07744 71 Ti 0.00030 -0.10604 -0.02554 72 O 0.00070 0.00630 0.09408 73 O 0.00530 0.10857 0.12544 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197760 -0.007735 20.137691 ( 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 0.000334 0.016141 23.379663 ( 0.0000, 0.0000, 0.0000) 9 O 3.197528 -0.016762 22.814538 ( 0.0000, 0.0000, 0.0000) 10 O 1.243717 1.533246 21.399319 ( 0.0000, 0.0000, 0.0000) 11 O 5.151817 1.533342 21.399524 ( 0.0000, 0.0000, 0.0000) 12 O 0.000100 -0.003248 25.759464 ( 0.0000, 0.0000, 0.0000) 13 O 4.433788 1.560245 24.743410 ( 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 3.197793 3.103088 20.178341 ( 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 0.000913 3.041165 23.363334 ( 0.0000, 0.0000, 0.0000) 23 O 3.197652 3.089088 22.569355 ( 0.0000, 0.0000, 0.0000) 24 O 1.225838 4.651011 21.425620 ( 0.0000, 0.0000, 0.0000) 25 O 5.169660 4.650980 21.425793 ( 0.0000, 0.0000, 0.0000) 26 O 0.000469 2.980230 25.992909 ( 0.0000, 0.0000, 0.0000) 27 O 4.556455 4.741335 24.890221 ( 0.0000, 0.0000, 0.0000) 28 O 1.839651 4.741921 24.892212 ( 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 3.197732 6.208472 20.173122 ( 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 0.000330 6.315215 23.380596 ( 0.0000, 0.0000, 0.0000) 38 O 3.197718 6.222731 22.558622 ( 0.0000, 0.0000, 0.0000) 39 O 1.239691 7.773496 21.410957 ( 0.0000, 0.0000, 0.0000) 40 O 5.155738 7.773501 21.411007 ( 0.0000, 0.0000, 0.0000) 41 O 4.469263 7.784656 24.762701 ( 0.0000, 0.0000, 0.0000) 42 O 1.927349 7.784764 24.764322 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000036 -0.017321 21.396206 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197757 1.493672 21.483675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198364 0.019206 24.982237 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000259 1.528228 24.718302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000089 3.087844 21.374521 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197745 4.654806 21.452659 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000033 6.212622 21.451779 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197735 7.810828 21.475196 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000485 7.836326 24.592152 ( 0.0000, 0.0000, 0.0000) 67 O 3.201602 0.001879 26.660251 ( 0.0000, 0.0000, 0.0000) 68 O 1.961977 1.559527 24.744458 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198816 6.215354 25.224184 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197834 3.179524 25.207115 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000337 4.311449 24.750024 ( 0.0000, 0.0000, 0.0000) 72 O 3.198025 3.010902 26.828494 ( 0.0000, 0.0000, 0.0000) 73 O 3.205182 6.330853 26.859426 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:00:28 -2.62 +inf -536.149617 3 1 iter: 2 18:01:23 -1.88 -2.29 -567.928422 3 1 iter: 3 18:02:18 -2.28 -1.35 -538.358361 4 1 iter: 4 18:03:12 -2.39 -1.95 -535.810239 4 1 iter: 5 18:04:07 -3.19 -3.10 -535.806288 3 1 iter: 6 18:05:01 -3.74 -3.07 -535.797280 3 1 iter: 7 18:05:56 -4.09 -3.39 -535.794005 2 1 iter: 8 18:06:51 -4.52 -3.29 -535.817079 3 1 iter: 9 18:07:46 -4.51 -3.00 -535.798343 3 1 iter: 10 18:08:41 -4.70 -3.30 -535.795071 2 1 iter: 11 18:09:36 -4.86 -3.46 -535.800146 2 1 iter: 12 18:10:30 -5.11 -3.23 -535.795686 3 1 iter: 13 18:11:25 -5.10 -3.41 -535.789678 3 1 iter: 14 18:12:20 -5.58 -3.83 -535.791630 2 1 iter: 15 18:13:15 -5.59 -3.74 -535.791947 2 1 iter: 16 18:14:10 -5.28 -3.71 -535.789585 2 1 iter: 17 18:15:05 -5.70 -3.98 -535.790436 2 1 iter: 18 18:15:59 -5.87 -4.11 -535.790122 2 1 iter: 19 18:16:54 -6.25 -4.15 -535.790088 2 1 iter: 20 18:17:48 -6.54 -4.27 -535.789809 2 1 iter: 21 18:18:43 -6.48 -4.20 -535.790538 2 1 iter: 22 18:19:38 -6.68 -4.31 -535.790141 2 1 iter: 23 18:20:33 -6.97 -4.68 -535.790274 2 1 iter: 24 18:21:28 -7.25 -4.67 -535.790345 2 1 iter: 25 18:22:22 -7.45 -4.61 -535.790369 2 1 Converged after 25 iterations. Dipole moment: (-57.124094, -47.603039, -0.675765) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.351959 Potential: -597.992040 External: +0.000000 XC: -398.019645 Entropy (-ST): -1.612812 Local: +24.675764 -------------------------- Free energy: -536.596775 Extrapolated: -535.790369 Dipole-layer corrected work functions: 5.683343, 7.733556 eV Fermi level: -6.70845 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.80693 0.48537 0 335 -6.68451 0.29363 0 336 -6.67200 0.27325 0 337 -6.64916 0.23731 1 334 -6.78600 0.45647 1 335 -6.72451 0.36005 1 336 -6.69165 0.30540 1 337 -6.67220 0.27357 No gap Forces in eV/Ang: 0 O -0.00001 0.00860 -0.29519 1 O -0.00005 -0.00253 0.49840 2 O -0.45571 -0.00456 -0.66177 3 O 0.45571 -0.00455 -0.66177 4 O 0.00008 -0.00896 -0.01133 5 O -0.00018 0.05658 0.20620 6 O -0.00816 0.02677 -0.06147 7 O 0.00819 0.02679 -0.06138 8 O -0.00002 -0.05671 -0.04153 9 O -0.00058 0.04421 -0.01205 10 O -0.02836 0.00403 0.03467 11 O 0.02842 0.00379 0.03513 12 O -0.00068 -0.03382 -0.00148 13 O 0.05934 -0.02347 -0.00578 14 O 0.00000 -0.01572 -0.35267 15 O -0.00005 0.00423 0.54808 16 O -0.44802 -0.00315 -0.64855 17 O 0.44803 -0.00314 -0.64855 18 O -0.00009 -0.00785 -0.00722 19 O -0.00035 -0.07776 0.08780 20 O -0.06399 -0.00724 -0.02096 21 O 0.06404 -0.00731 -0.02089 22 O 0.00002 -0.02239 -0.06502 23 O -0.00029 -0.01197 -0.01387 24 O -0.00563 -0.00190 -0.01525 25 O 0.00637 -0.00218 -0.01418 26 O -0.00136 0.09922 0.01563 27 O -0.00752 0.08225 0.09362 28 O 0.00706 0.08522 0.09505 29 O -0.00001 0.02083 -0.32122 30 O 0.00000 0.00358 0.53993 31 O -0.45818 0.00694 -0.65839 32 O 0.45818 0.00694 -0.65839 33 O 0.00008 0.01091 0.00676 34 O -0.00017 0.09999 0.40172 35 O 0.00000 -0.03499 -0.07164 36 O 0.00006 -0.03497 -0.07154 37 O 0.00124 -0.01744 0.06262 38 O -0.00011 -0.00463 -0.01364 39 O 0.01564 -0.01555 -0.00173 40 O -0.01546 -0.01558 -0.00156 41 O 0.03537 0.00409 0.02328 42 O -0.03622 0.00331 0.02532 43 O -0.00003 0.00213 1.48482 44 O -0.00001 -0.01153 1.41132 45 O 0.00000 0.01491 1.41585 46 Ru -0.00001 -0.00048 1.62653 47 Ru 0.00005 0.08715 -2.41815 48 Ru 0.00013 -0.00204 0.06941 49 Ru 0.00008 0.03842 -0.43172 50 Ru 0.00022 -0.00639 -0.07494 51 Ru 0.00023 0.00300 -0.04472 52 Ru -0.00054 -0.03432 0.01101 53 Ru -0.00172 0.00329 0.02021 54 Ru -0.00001 -0.00624 1.64267 55 Ru 0.00002 -0.00525 -2.37609 56 Ru 0.00013 -0.12533 0.36017 57 Ru 0.00009 0.12033 -0.32800 58 Ru 0.00030 0.00093 0.01563 59 Ru 0.00025 -0.00415 0.00045 60 Ru -0.00000 0.00302 1.62869 61 Ru 0.00003 -0.08421 -2.42039 62 Ru -0.00004 0.09172 0.32660 63 Ru 0.00002 -0.20841 -0.32969 64 Ru 0.00009 -0.00698 0.10014 65 Ru 0.00007 -0.00345 -0.01244 66 Ru 0.00030 -0.05518 -0.09916 67 O 0.00357 0.02859 0.00809 68 O -0.05700 -0.02507 -0.00490 69 Ti 0.00087 -0.11295 0.11367 70 Ti -0.00177 0.02383 0.10130 71 Ti 0.00009 0.00233 0.06284 72 O 0.00166 -0.00541 0.08086 73 O 0.02933 0.13972 0.09331 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197767 -0.009345 20.138801 ( 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 0.000284 0.010058 23.382083 ( 0.0000, 0.0000, 0.0000) 9 O 3.197477 -0.015478 22.817887 ( 0.0000, 0.0000, 0.0000) 10 O 1.244116 1.531963 21.396603 ( 0.0000, 0.0000, 0.0000) 11 O 5.151466 1.532103 21.396821 ( 0.0000, 0.0000, 0.0000) 12 O 0.000086 -0.009719 25.758952 ( 0.0000, 0.0000, 0.0000) 13 O 4.434692 1.564393 24.745015 ( 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 3.197801 3.101187 20.180431 ( 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 0.000985 3.039743 23.366150 ( 0.0000, 0.0000, 0.0000) 23 O 3.197642 3.088451 22.571196 ( 0.0000, 0.0000, 0.0000) 24 O 1.225226 4.650338 21.420319 ( 0.0000, 0.0000, 0.0000) 25 O 5.170331 4.650289 21.420572 ( 0.0000, 0.0000, 0.0000) 26 O 0.000462 2.979627 25.986951 ( 0.0000, 0.0000, 0.0000) 27 O 4.556039 4.742203 24.903761 ( 0.0000, 0.0000, 0.0000) 28 O 1.839963 4.742947 24.906182 ( 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 3.197736 6.208928 20.174832 ( 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 0.000376 6.314539 23.382757 ( 0.0000, 0.0000, 0.0000) 38 O 3.197730 6.221099 22.558589 ( 0.0000, 0.0000, 0.0000) 39 O 1.240302 7.776573 21.409860 ( 0.0000, 0.0000, 0.0000) 40 O 5.155139 7.776575 21.409846 ( 0.0000, 0.0000, 0.0000) 41 O 4.466206 7.785178 24.763314 ( 0.0000, 0.0000, 0.0000) 42 O 1.930530 7.785218 24.765183 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000046 -0.018156 21.396917 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197779 1.492478 21.484709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198329 0.022026 24.983219 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000095 1.522423 24.718487 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000125 3.087253 21.374754 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197764 4.653859 21.454483 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000039 6.213795 21.448086 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197742 7.810644 21.478294 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000565 7.831078 24.592273 ( 0.0000, 0.0000, 0.0000) 67 O 3.201909 0.003640 26.661121 ( 0.0000, 0.0000, 0.0000) 68 O 1.960805 1.563357 24.746026 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.198947 6.221541 25.242982 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197716 3.180166 25.219628 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000316 4.307330 24.743698 ( 0.0000, 0.0000, 0.0000) 72 O 3.198132 3.010715 26.840208 ( 0.0000, 0.0000, 0.0000) 73 O 3.206856 6.348412 26.878075 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:24:27 -2.19 +inf -536.536678 3 1 iter: 2 18:25:22 -1.55 -2.14 -597.126381 34 1 iter: 3 18:26:17 -2.16 -1.23 -547.541541 36 1 iter: 4 18:27:12 -2.03 -1.60 -535.940665 4 1 iter: 5 18:28:07 -2.81 -2.55 -535.850310 3 1 iter: 6 18:29:01 -3.26 -2.84 -535.818075 3 1 iter: 7 18:29:56 -3.51 -3.02 -535.813473 3 1 iter: 8 18:30:50 -4.23 -2.97 -535.826969 3 1 iter: 9 18:31:46 -4.08 -2.99 -535.804475 3 1 iter: 10 18:32:40 -4.21 -3.33 -535.800534 3 1 iter: 11 18:33:35 -4.45 -3.53 -535.808142 3 1 iter: 12 18:34:29 -4.68 -3.21 -535.800212 3 1 iter: 13 18:35:24 -4.95 -3.44 -535.800653 3 1 iter: 14 18:36:18 -5.12 -3.55 -535.799413 2 1 iter: 15 18:37:13 -4.99 -3.71 -535.799593 2 1 iter: 16 18:38:07 -4.99 -3.72 -535.797270 2 1 iter: 17 18:39:02 -5.49 -3.81 -535.797929 2 1 iter: 18 18:39:56 -5.78 -4.01 -535.797067 2 1 iter: 19 18:40:51 -5.79 -3.83 -535.797818 2 1 iter: 20 18:41:46 -6.10 -3.97 -535.797383 2 1 iter: 21 18:42:41 -6.28 -4.06 -535.798184 2 1 iter: 22 18:43:36 -6.69 -4.48 -535.797728 2 1 iter: 23 18:44:30 -6.77 -4.27 -535.798553 2 1 iter: 24 18:45:25 -7.25 -4.36 -535.798306 2 1 iter: 25 18:46:19 -7.24 -4.65 -535.798248 2 1 iter: 26 18:47:14 -7.28 -4.78 -535.798091 2 1 iter: 27 18:48:09 -7.41 -4.81 -535.797948 2 1 Converged after 27 iterations. Dipole moment: (-57.124660, -46.862306, -0.679890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.859009 Potential: -597.592431 External: +0.000000 XC: -397.921399 Entropy (-ST): -1.613112 Local: +24.663430 -------------------------- Free energy: -536.604504 Extrapolated: -535.797948 Dipole-layer corrected work functions: 5.684676, 7.747403 eV Fermi level: -6.71604 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.81354 0.48407 0 335 -6.69268 0.29458 0 336 -6.67817 0.27096 0 337 -6.65799 0.23921 1 334 -6.79381 0.45679 1 335 -6.73149 0.35903 1 336 -6.69942 0.30569 1 337 -6.67921 0.27263 No gap Forces in eV/Ang: 0 O 0.00000 0.00908 -0.29819 1 O -0.00005 -0.00121 0.50253 2 O -0.45642 -0.00466 -0.66233 3 O 0.45641 -0.00464 -0.66233 4 O 0.00010 -0.00280 -0.01387 5 O -0.00015 0.05560 0.20228 6 O -0.00893 0.02599 -0.06209 7 O 0.00897 0.02602 -0.06198 8 O 0.00027 -0.02325 -0.07286 9 O -0.00057 0.05142 -0.01627 10 O -0.04320 0.01231 0.07382 11 O 0.04309 0.01187 0.07386 12 O -0.00118 -0.00220 0.01752 13 O 0.04178 -0.06429 0.00908 14 O 0.00000 -0.01536 -0.35465 15 O -0.00005 0.00425 0.55117 16 O -0.44882 -0.00294 -0.64914 17 O 0.44883 -0.00293 -0.64914 18 O -0.00024 0.00580 -0.03731 19 O -0.00032 -0.08220 0.08141 20 O -0.06680 -0.00797 -0.01949 21 O 0.06687 -0.00805 -0.01942 22 O 0.00038 -0.07563 -0.18885 23 O -0.00031 -0.01124 -0.03361 24 O 0.00532 0.01074 0.01592 25 O -0.00522 0.01028 0.01665 26 O -0.00148 0.04759 0.06438 27 O -0.00421 0.10462 0.09736 28 O 0.00973 0.10219 0.10388 29 O -0.00001 0.02124 -0.32355 30 O 0.00001 0.00378 0.54461 31 O -0.45881 0.00691 -0.65892 32 O 0.45881 0.00690 -0.65892 33 O 0.00017 0.00756 -0.00397 34 O -0.00018 0.11259 0.38217 35 O -0.00024 -0.03597 -0.07374 36 O 0.00032 -0.03595 -0.07361 37 O 0.00061 -0.05070 -0.02822 38 O -0.00019 0.00660 -0.00871 39 O 0.01117 -0.05522 0.02169 40 O -0.01086 -0.05532 0.02242 41 O 0.07145 -0.00333 0.02507 42 O -0.07441 -0.00491 0.03086 43 O -0.00003 0.00256 1.48029 44 O -0.00002 -0.01133 1.40653 45 O 0.00000 0.01548 1.41125 46 Ru -0.00001 -0.00059 1.62638 47 Ru 0.00005 0.08726 -2.42440 48 Ru 0.00014 -0.00962 0.07635 49 Ru 0.00004 0.03945 -0.42723 50 Ru 0.00023 0.01989 -0.10219 51 Ru 0.00014 0.01499 -0.04866 52 Ru 0.00031 -0.04366 0.00035 53 Ru -0.00095 0.05382 0.03282 54 Ru -0.00001 -0.00617 1.64206 55 Ru 0.00001 -0.00522 -2.38311 56 Ru 0.00013 -0.12863 0.37015 57 Ru 0.00010 0.11166 -0.32829 58 Ru 0.00025 -0.00286 -0.03957 59 Ru 0.00035 -0.00535 -0.02670 60 Ru 0.00000 0.00310 1.62790 61 Ru 0.00003 -0.08517 -2.42818 62 Ru -0.00006 0.09395 0.33820 63 Ru -0.00003 -0.20247 -0.33242 64 Ru 0.00034 -0.01815 0.13074 65 Ru 0.00017 -0.00299 -0.04117 66 Ru -0.00111 -0.07292 -0.06034 67 O 0.00493 0.03087 0.00795 68 O -0.03502 -0.06157 0.01203 69 Ti 0.00199 -0.21388 0.12437 70 Ti -0.00165 0.09920 0.14631 71 Ti -0.00028 0.15832 0.17713 72 O 0.00174 -0.01837 0.10935 73 O -0.01162 0.11215 0.05814 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197779 -0.011680 20.140103 ( 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 0.000221 0.001122 23.384072 ( 0.0000, 0.0000, 0.0000) 9 O 3.197394 -0.012681 22.822366 ( 0.0000, 0.0000, 0.0000) 10 O 1.243878 1.530398 21.394189 ( 0.0000, 0.0000, 0.0000) 11 O 5.151770 1.530595 21.394426 ( 0.0000, 0.0000, 0.0000) 12 O 0.000042 -0.018980 25.758711 ( 0.0000, 0.0000, 0.0000) 13 O 4.436568 1.569184 24.747650 ( 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 3.197808 3.098591 20.182595 ( 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 0.001096 3.036736 23.367049 ( 0.0000, 0.0000, 0.0000) 23 O 3.197622 3.087363 22.573216 ( 0.0000, 0.0000, 0.0000) 24 O 1.224504 4.649660 21.413101 ( 0.0000, 0.0000, 0.0000) 25 O 5.171132 4.649575 21.413476 ( 0.0000, 0.0000, 0.0000) 26 O 0.000422 2.979782 25.979943 ( 0.0000, 0.0000, 0.0000) 27 O 4.555548 4.745707 24.925398 ( 0.0000, 0.0000, 0.0000) 28 O 1.840482 4.746578 24.928622 ( 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 3.197745 6.209731 20.177158 ( 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 0.000452 6.312482 23.385446 ( 0.0000, 0.0000, 0.0000) 38 O 3.197745 6.218910 22.558468 ( 0.0000, 0.0000, 0.0000) 39 O 1.241372 7.779791 21.408739 ( 0.0000, 0.0000, 0.0000) 40 O 5.154094 7.779786 21.408646 ( 0.0000, 0.0000, 0.0000) 41 O 4.463294 7.785613 24.764824 ( 0.0000, 0.0000, 0.0000) 42 O 1.933568 7.785525 24.767172 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000064 -0.019049 21.396231 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197812 1.491093 21.485406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198291 0.025299 24.984631 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000151 1.514524 24.718967 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000181 3.086368 21.374318 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197798 4.652424 21.456523 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000055 6.215075 21.445029 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197755 7.810287 21.481964 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000654 7.822706 24.591311 ( 0.0000, 0.0000, 0.0000) 67 O 3.202445 0.006717 26.662486 ( 0.0000, 0.0000, 0.0000) 68 O 1.958666 1.567765 24.748658 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199171 6.226679 25.272164 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197518 3.182856 25.240652 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000278 4.303653 24.737077 ( 0.0000, 0.0000, 0.0000) 72 O 3.198311 3.010134 26.859303 ( 0.0000, 0.0000, 0.0000) 73 O 3.208489 6.375250 26.906037 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:50:14 -1.88 +inf -535.844879 3 1 iter: 2 18:51:08 -2.62 -2.81 -537.492850 3 1 iter: 3 18:52:03 -3.03 -1.97 -535.844670 3 1 iter: 4 18:52:58 -3.69 -2.87 -535.818447 3 1 iter: 5 18:53:52 -3.96 -3.07 -535.818935 3 1 iter: 6 18:54:47 -4.11 -3.14 -535.820169 3 1 iter: 7 18:55:42 -4.21 -3.08 -535.810540 3 1 iter: 8 18:56:36 -4.49 -3.38 -535.805679 2 1 iter: 9 18:57:31 -4.92 -3.44 -535.810475 2 1 iter: 10 18:58:25 -4.94 -3.38 -535.808147 2 1 iter: 11 18:59:20 -4.70 -3.61 -535.805293 2 1 iter: 12 19:00:14 -5.08 -3.36 -535.805661 2 1 iter: 13 19:01:09 -5.45 -3.76 -535.806399 2 1 iter: 14 19:02:04 -5.83 -3.88 -535.805654 2 1 iter: 15 19:02:59 -5.98 -3.80 -535.806022 2 1 iter: 16 19:03:53 -5.74 -3.98 -535.807337 2 1 iter: 17 19:04:48 -6.18 -4.08 -535.806624 2 1 iter: 18 19:05:43 -6.18 -4.35 -535.806888 2 1 iter: 19 19:06:38 -6.36 -4.35 -535.807017 2 1 iter: 20 19:07:32 -6.66 -4.33 -535.806554 2 1 iter: 21 19:08:27 -6.87 -4.32 -535.806622 2 1 iter: 22 19:09:22 -7.22 -4.76 -535.806845 2 1 iter: 23 19:10:17 -7.29 -4.50 -535.806609 2 1 iter: 24 19:11:11 -7.25 -4.89 -535.806560 2 1 iter: 25 19:12:06 -7.36 -5.00 -535.806610 2 1 iter: 26 19:13:00 -7.60 -5.05 -535.806563 2 1 Converged after 26 iterations. Dipole moment: (-57.122576, -45.839970, -0.685612) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.798053 Potential: -596.710043 External: +0.000000 XC: -397.726002 Entropy (-ST): -1.611880 Local: +24.637370 -------------------------- Free energy: -536.612503 Extrapolated: -535.806563 Dipole-layer corrected work functions: 5.684061, 7.764149 eV Fermi level: -6.72411 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82202 0.48462 0 335 -6.70156 0.29592 0 336 -6.68499 0.26896 0 337 -6.66590 0.23898 1 334 -6.80243 0.45759 1 335 -6.73976 0.35937 1 336 -6.70831 0.30706 1 337 -6.68546 0.26971 No gap Forces in eV/Ang: 0 O 0.00002 0.00898 -0.29907 1 O -0.00006 0.00101 0.50609 2 O -0.45609 -0.00458 -0.66157 3 O 0.45609 -0.00457 -0.66157 4 O 0.00017 0.00454 -0.01346 5 O -0.00011 0.05577 0.19083 6 O -0.00978 0.02459 -0.05977 7 O 0.00983 0.02463 -0.05965 8 O 0.00037 0.04432 -0.09593 9 O -0.00029 0.04684 -0.02315 10 O -0.04558 0.02067 0.10542 11 O 0.04546 0.01999 0.10527 12 O -0.00160 0.03623 0.03155 13 O 0.00204 -0.10065 0.03552 14 O 0.00000 -0.01377 -0.35396 15 O -0.00004 0.00448 0.55368 16 O -0.44867 -0.00294 -0.64827 17 O 0.44868 -0.00293 -0.64827 18 O -0.00026 0.02157 -0.07362 19 O -0.00029 -0.08893 0.06883 20 O -0.07038 -0.00861 -0.01476 21 O 0.07045 -0.00870 -0.01469 22 O 0.00075 -0.11346 -0.25465 23 O -0.00027 -0.00700 -0.06475 24 O 0.02003 0.03083 0.07274 25 O -0.01934 0.03013 0.07172 26 O -0.00140 -0.01440 0.09519 27 O 0.00288 0.06573 0.07506 28 O -0.01680 0.06777 0.07312 29 O -0.00001 0.02173 -0.32303 30 O 0.00002 0.00342 0.54959 31 O -0.45854 0.00695 -0.65808 32 O 0.45853 0.00694 -0.65809 33 O 0.00028 0.00197 -0.01868 34 O -0.00020 0.12877 0.36415 35 O -0.00071 -0.03726 -0.07389 36 O 0.00081 -0.03723 -0.07372 37 O -0.00024 -0.09452 -0.13255 38 O -0.00031 0.02371 -0.01036 39 O 0.00289 -0.10001 0.04682 40 O -0.00251 -0.10020 0.04814 41 O 0.09763 -0.03279 0.03735 42 O -0.10263 -0.03555 0.04663 43 O -0.00003 0.00334 1.48275 44 O -0.00002 -0.01080 1.40867 45 O 0.00000 0.01577 1.41397 46 Ru -0.00001 -0.00036 1.62592 47 Ru 0.00006 0.08747 -2.41935 48 Ru 0.00015 -0.02043 0.08689 49 Ru -0.00002 0.04278 -0.42317 50 Ru 0.00022 0.03323 -0.10547 51 Ru -0.00006 0.02439 -0.03011 52 Ru 0.00127 -0.05181 -0.00755 53 Ru 0.00107 0.10818 0.04160 54 Ru -0.00001 -0.00592 1.64078 55 Ru 0.00001 -0.00579 -2.37948 56 Ru 0.00010 -0.13361 0.38232 57 Ru 0.00011 0.10413 -0.32331 58 Ru 0.00004 -0.00193 -0.09727 59 Ru 0.00037 0.00052 -0.05595 60 Ru 0.00001 0.00273 1.62681 61 Ru 0.00004 -0.08592 -2.42448 62 Ru -0.00009 0.09800 0.35749 63 Ru -0.00009 -0.20062 -0.33186 64 Ru 0.00054 -0.03150 0.12306 65 Ru 0.00031 0.00158 -0.06233 66 Ru -0.00224 -0.04709 0.00822 67 O 0.00615 0.02897 0.00773 68 O 0.00801 -0.09365 0.03791 69 Ti 0.00271 -0.25029 0.04375 70 Ti -0.00100 0.17105 0.15949 71 Ti 0.00108 0.27054 0.28991 72 O 0.00810 -0.02690 0.10256 73 O 0.00290 0.08782 0.03297 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197787 -0.012713 20.140209 ( 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 0.000204 -0.002748 23.382935 ( 0.0000, 0.0000, 0.0000) 9 O 3.197348 -0.010220 22.823557 ( 0.0000, 0.0000, 0.0000) 10 O 1.242818 1.530115 21.395111 ( 0.0000, 0.0000, 0.0000) 11 O 5.152862 1.530323 21.395365 ( 0.0000, 0.0000, 0.0000) 12 O -0.000009 -0.022951 25.758976 ( 0.0000, 0.0000, 0.0000) 13 O 4.438090 1.569609 24.749244 ( 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 3.197806 3.097654 20.182285 ( 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 0.001149 3.034665 23.364819 ( 0.0000, 0.0000, 0.0000) 23 O 3.197605 3.086657 22.572940 ( 0.0000, 0.0000, 0.0000) 24 O 1.224419 4.649865 21.410967 ( 0.0000, 0.0000, 0.0000) 25 O 5.171273 4.649749 21.411382 ( 0.0000, 0.0000, 0.0000) 26 O 0.000364 2.981988 25.978728 ( 0.0000, 0.0000, 0.0000) 27 O 4.555276 4.749293 24.936975 ( 0.0000, 0.0000, 0.0000) 28 O 1.840508 4.750294 24.940518 ( 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 3.197754 6.210293 20.177928 ( 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 0.000502 6.310059 23.386515 ( 0.0000, 0.0000, 0.0000) 38 O 3.197745 6.218269 22.558083 ( 0.0000, 0.0000, 0.0000) 39 O 1.242105 7.779514 21.408791 ( 0.0000, 0.0000, 0.0000) 40 O 5.153378 7.779503 21.408687 ( 0.0000, 0.0000, 0.0000) 41 O 4.463816 7.784974 24.766535 ( 0.0000, 0.0000, 0.0000) 42 O 1.933030 7.784784 24.769243 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000077 -0.019383 21.393839 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197828 1.490901 21.484735 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198287 0.025409 24.985385 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000257 1.511842 24.719162 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000209 3.086081 21.373733 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197821 4.651851 21.456609 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000070 6.215030 21.446499 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197767 7.810085 21.482559 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000668 7.818589 24.589421 ( 0.0000, 0.0000, 0.0000) 67 O 3.202804 0.008832 26.663236 ( 0.0000, 0.0000, 0.0000) 68 O 1.957171 1.568106 24.750271 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199306 6.224639 25.285861 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197400 3.185895 25.253024 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000284 4.304441 24.738129 ( 0.0000, 0.0000, 0.0000) 72 O 3.198543 3.009585 26.869787 ( 0.0000, 0.0000, 0.0000) 73 O 3.209418 6.389260 26.919717 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:15:06 -2.46 +inf -535.928545 3 1 iter: 2 19:16:00 -2.32 -2.52 -547.306894 3 1 iter: 3 19:16:55 -2.52 -1.59 -535.846783 3 1 iter: 4 19:17:50 -3.37 -2.94 -535.825463 3 1 iter: 5 19:18:45 -3.89 -3.27 -535.819218 3 1 iter: 6 19:19:40 -4.31 -3.49 -535.819910 3 1 iter: 7 19:20:34 -4.59 -3.36 -535.817744 3 1 iter: 8 19:21:29 -4.60 -3.59 -535.814463 2 1 iter: 9 19:22:23 -5.08 -3.70 -535.817137 2 1 iter: 10 19:23:18 -5.15 -3.64 -535.815423 2 1 iter: 11 19:24:13 -5.12 -3.86 -535.813368 2 1 iter: 12 19:25:07 -5.26 -3.47 -535.815377 2 1 iter: 13 19:26:02 -5.65 -4.06 -535.814553 2 1 iter: 14 19:26:56 -5.95 -4.07 -535.814241 2 1 iter: 15 19:27:51 -6.36 -4.04 -535.814290 2 1 iter: 16 19:28:46 -6.46 -4.05 -535.814640 2 1 iter: 17 19:29:41 -6.47 -4.39 -535.814437 2 1 iter: 18 19:30:35 -6.49 -4.27 -535.815438 2 1 iter: 19 19:31:30 -6.73 -4.24 -535.814854 2 1 iter: 20 19:32:24 -7.14 -4.66 -535.814737 2 1 iter: 21 19:33:19 -7.07 -4.62 -535.814832 2 1 iter: 22 19:34:14 -7.08 -4.74 -535.815088 2 1 iter: 23 19:35:08 -7.30 -4.58 -535.814922 2 1 iter: 24 19:36:03 -7.59 -4.96 -535.814987 2 1 Converged after 24 iterations. Dipole moment: (-57.119623, -45.478214, -0.686673) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.943006 Potential: -595.999320 External: +0.000000 XC: -397.578826 Entropy (-ST): -1.611267 Local: +24.625786 -------------------------- Free energy: -536.620620 Extrapolated: -535.814987 Dipole-layer corrected work functions: 5.683921, 7.767229 eV Fermi level: -6.72557 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82355 0.48471 0 335 -6.70383 0.29724 0 336 -6.68594 0.26812 0 337 -6.66583 0.23662 1 334 -6.80412 0.45790 1 335 -6.74114 0.35922 1 336 -6.70985 0.30718 1 337 -6.68707 0.26994 No gap Forces in eV/Ang: 0 O 0.00002 0.00826 -0.29972 1 O -0.00006 0.00214 0.50633 2 O -0.45569 -0.00446 -0.66169 3 O 0.45568 -0.00445 -0.66169 4 O 0.00018 0.01229 -0.01073 5 O -0.00009 0.05728 0.17404 6 O -0.00939 0.02349 -0.05880 7 O 0.00945 0.02352 -0.05867 8 O 0.00083 0.08801 -0.07106 9 O -0.00014 0.02239 -0.03207 10 O -0.02499 0.02374 0.08528 11 O 0.02461 0.02316 0.08527 12 O -0.00135 0.06742 0.01628 13 O -0.04584 -0.08260 0.04816 14 O 0.00001 -0.01232 -0.35362 15 O -0.00003 0.00452 0.55351 16 O -0.44850 -0.00323 -0.64832 17 O 0.44851 -0.00321 -0.64832 18 O -0.00015 0.02861 -0.07349 19 O -0.00028 -0.09229 0.05987 20 O -0.07107 -0.00835 -0.01320 21 O 0.07115 -0.00844 -0.01313 22 O 0.00007 -0.07477 -0.17239 23 O -0.00015 0.00191 -0.06702 24 O 0.02955 0.02793 0.09996 25 O -0.02892 0.02764 0.09841 26 O -0.00142 -0.04207 0.10033 27 O 0.05310 0.02488 0.04033 28 O -0.05418 0.02358 0.03911 29 O -0.00001 0.02171 -0.32206 30 O 0.00002 0.00290 0.55092 31 O -0.45837 0.00714 -0.65820 32 O 0.45836 0.00713 -0.65820 33 O 0.00035 -0.00476 -0.03024 34 O -0.00021 0.13342 0.36526 35 O -0.00039 -0.03780 -0.07429 36 O 0.00050 -0.03778 -0.07409 37 O -0.00088 -0.10536 -0.15949 38 O -0.00036 0.02535 0.00142 39 O -0.01353 -0.10047 0.05313 40 O 0.01398 -0.10064 0.05456 41 O 0.07511 -0.05730 0.04320 42 O -0.07725 -0.05852 0.05379 43 O -0.00003 0.00358 1.48315 44 O -0.00002 -0.01043 1.40881 45 O 0.00000 0.01568 1.41452 46 Ru -0.00001 0.00011 1.62559 47 Ru 0.00006 0.08795 -2.41839 48 Ru 0.00015 -0.02453 0.08464 49 Ru -0.00004 0.04764 -0.42993 50 Ru 0.00013 0.02124 -0.05601 51 Ru -0.00014 0.02167 -0.00232 52 Ru 0.00186 -0.03976 -0.01154 53 Ru 0.00259 0.09159 0.01173 54 Ru -0.00001 -0.00578 1.63995 55 Ru 0.00001 -0.00672 -2.37931 56 Ru 0.00007 -0.13548 0.37841 57 Ru 0.00010 0.10698 -0.32220 58 Ru 0.00006 0.00362 -0.08818 59 Ru 0.00034 0.00733 -0.05840 60 Ru 0.00001 0.00221 1.62631 61 Ru 0.00004 -0.08585 -2.42340 62 Ru -0.00010 0.10053 0.36240 63 Ru -0.00012 -0.20917 -0.33248 64 Ru 0.00065 -0.03364 0.07443 65 Ru 0.00035 0.00569 -0.05381 66 Ru -0.00240 0.00293 0.05281 67 O 0.00534 0.01960 0.00840 68 O 0.05320 -0.07678 0.05214 69 Ti 0.00293 -0.12249 0.06197 70 Ti -0.00011 0.12963 0.06646 71 Ti -0.00033 0.23003 0.26583 72 O 0.01260 -0.02898 0.22325 73 O 0.01294 -0.00166 -0.03788 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197800 -0.013117 20.139338 ( 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 0.000232 -0.003846 23.378539 ( 0.0000, 0.0000, 0.0000) 9 O 3.197302 -0.006674 22.822330 ( 0.0000, 0.0000, 0.0000) 10 O 1.240564 1.530925 21.399542 ( 0.0000, 0.0000, 0.0000) 11 O 5.155127 1.531114 21.399829 ( 0.0000, 0.0000, 0.0000) 12 O -0.000101 -0.024119 25.759466 ( 0.0000, 0.0000, 0.0000) 13 O 4.439271 1.566521 24.751446 ( 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 3.197798 3.097776 20.179341 ( 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 0.001170 3.032282 23.358963 ( 0.0000, 0.0000, 0.0000) 23 O 3.197582 3.085961 22.570142 ( 0.0000, 0.0000, 0.0000) 24 O 1.225150 4.650945 21.412677 ( 0.0000, 0.0000, 0.0000) 25 O 5.170610 4.650795 21.413084 ( 0.0000, 0.0000, 0.0000) 26 O 0.000238 2.986691 25.982342 ( 0.0000, 0.0000, 0.0000) 27 O 4.556371 4.754990 24.947434 ( 0.0000, 0.0000, 0.0000) 28 O 1.839243 4.756078 24.951194 ( 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 3.197773 6.210880 20.177506 ( 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 0.000550 6.304980 23.385679 ( 0.0000, 0.0000, 0.0000) 38 O 3.197730 6.218625 22.557479 ( 0.0000, 0.0000, 0.0000) 39 O 1.242636 7.775600 21.410271 ( 0.0000, 0.0000, 0.0000) 40 O 5.152873 7.775576 21.410214 ( 0.0000, 0.0000, 0.0000) 41 O 4.467548 7.782326 24.769869 ( 0.0000, 0.0000, 0.0000) 42 O 1.929211 7.782021 24.773169 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000095 -0.019550 21.388900 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197838 1.491647 21.482812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198328 0.022866 24.985930 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000279 1.511994 24.718710 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000235 3.086240 21.372551 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197850 4.651773 21.454768 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000101 6.213622 21.452567 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197787 7.809982 21.480798 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000611 7.815857 24.586468 ( 0.0000, 0.0000, 0.0000) 67 O 3.203272 0.011549 26.664083 ( 0.0000, 0.0000, 0.0000) 68 O 1.956265 1.565122 24.752604 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199478 6.216853 25.297326 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197281 3.191032 25.264776 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000282 4.310462 24.747668 ( 0.0000, 0.0000, 0.0000) 72 O 3.199122 3.008434 26.884613 ( 0.0000, 0.0000, 0.0000) 73 O 3.210547 6.400039 26.928700 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:38:08 -2.28 +inf -536.472347 3 1 iter: 2 19:39:03 -1.67 -2.20 -585.482408 37 1 iter: 3 19:39:58 -2.20 -1.26 -543.644910 4 1 iter: 4 19:40:53 -2.08 -1.69 -535.901169 4 1 iter: 5 19:41:47 -2.99 -2.64 -535.872773 3 1 iter: 6 19:42:42 -3.53 -2.81 -535.844587 3 1 iter: 7 19:43:36 -3.81 -3.18 -535.839706 3 1 iter: 8 19:44:31 -4.35 -3.06 -535.853950 3 1 iter: 9 19:45:26 -4.11 -3.02 -535.840005 3 1 iter: 10 19:46:20 -4.25 -3.17 -535.829060 2 1 iter: 11 19:47:15 -4.45 -3.47 -535.844786 3 1 iter: 12 19:48:10 -4.63 -3.07 -535.834406 3 1 iter: 13 19:49:04 -4.72 -3.33 -535.831120 3 1 iter: 14 19:49:59 -4.94 -3.43 -535.829483 2 1 iter: 15 19:50:53 -5.00 -3.62 -535.829021 2 1 iter: 16 19:51:48 -4.96 -3.67 -535.825873 2 1 iter: 17 19:52:43 -5.56 -3.68 -535.827697 2 1 iter: 18 19:53:37 -5.65 -3.88 -535.826660 2 1 iter: 19 19:54:32 -5.91 -3.92 -535.826451 2 1 iter: 20 19:55:27 -5.98 -4.00 -535.826058 2 1 iter: 21 19:56:22 -6.15 -3.85 -535.827042 2 1 iter: 22 19:57:16 -6.45 -4.40 -535.826921 2 1 iter: 23 19:58:11 -6.34 -4.46 -535.827497 2 1 iter: 24 19:59:06 -6.71 -4.31 -535.827431 2 1 iter: 25 20:00:01 -7.02 -4.37 -535.827303 2 1 iter: 26 20:00:55 -7.41 -4.54 -535.827268 2 1 Converged after 26 iterations. Dipole moment: (-57.112799, -45.614108, -0.685085) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.549433 Potential: -594.870522 External: +0.000000 XC: -397.326185 Entropy (-ST): -1.610130 Local: +24.625070 -------------------------- Free energy: -536.632333 Extrapolated: -535.827268 Dipole-layer corrected work functions: 5.683613, 7.762101 eV Fermi level: -6.72286 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82090 0.48480 0 335 -6.70201 0.29872 0 336 -6.68303 0.26782 0 337 -6.66013 0.23208 1 334 -6.80134 0.45781 1 335 -6.73819 0.35884 1 336 -6.70651 0.30615 1 337 -6.68612 0.27278 No gap Forces in eV/Ang: 0 O 0.00002 0.00661 -0.29943 1 O -0.00007 0.00186 0.50312 2 O -0.45526 -0.00479 -0.66189 3 O 0.45525 -0.00477 -0.66189 4 O 0.00023 0.02023 -0.00197 5 O -0.00010 0.05997 0.15184 6 O -0.00824 0.02194 -0.05803 7 O 0.00831 0.02196 -0.05790 8 O 0.00190 0.07210 0.01185 9 O 0.00043 -0.02458 -0.02003 10 O 0.02354 0.02039 0.01400 11 O -0.02340 0.02022 0.01537 12 O -0.00063 0.08740 -0.01914 13 O -0.09076 -0.00777 0.06572 14 O 0.00000 -0.01045 -0.35221 15 O -0.00001 0.00430 0.55051 16 O -0.44839 -0.00334 -0.64833 17 O 0.44840 -0.00333 -0.64832 18 O 0.00016 0.02474 -0.03728 19 O -0.00025 -0.09266 0.05208 20 O -0.06981 -0.00694 -0.01347 21 O 0.06990 -0.00701 -0.01338 22 O -0.00190 0.05660 0.08507 23 O 0.00012 0.01877 -0.04377 24 O 0.02232 0.00269 0.07157 25 O -0.02231 0.00289 0.07086 26 O -0.00063 -0.03780 0.04982 27 O 0.02999 -0.01693 0.04820 28 O -0.02032 -0.00345 0.05749 29 O -0.00001 0.02161 -0.32049 30 O 0.00002 0.00295 0.54946 31 O -0.45842 0.00756 -0.65828 32 O 0.45840 0.00755 -0.65828 33 O 0.00047 -0.01231 -0.03639 34 O -0.00019 0.12813 0.38424 35 O 0.00010 -0.03781 -0.07489 36 O 0.00003 -0.03780 -0.07467 37 O -0.00016 -0.07655 -0.08155 38 O -0.00021 0.01308 0.00209 39 O -0.03839 -0.05864 0.04121 40 O 0.03887 -0.05880 0.04236 41 O 0.01001 -0.08324 0.04308 42 O -0.00505 -0.07998 0.05048 43 O -0.00004 0.00236 1.48355 44 O -0.00002 -0.01030 1.40940 45 O -0.00000 0.01661 1.41504 46 Ru -0.00001 -0.00016 1.62597 47 Ru 0.00007 0.08788 -2.41701 48 Ru 0.00016 -0.02517 0.07140 49 Ru -0.00005 0.05443 -0.44846 50 Ru -0.00007 -0.01956 0.06061 51 Ru -0.00023 0.00685 0.03862 52 Ru 0.00224 -0.02285 -0.00802 53 Ru 0.00390 0.05570 -0.05691 54 Ru -0.00001 -0.00574 1.64002 55 Ru 0.00001 -0.00726 -2.37809 56 Ru 0.00001 -0.13615 0.35638 57 Ru 0.00007 0.12101 -0.32324 58 Ru -0.00006 0.01881 -0.01199 59 Ru 0.00027 0.02741 -0.03462 60 Ru 0.00002 0.00251 1.62727 61 Ru 0.00006 -0.08510 -2.42213 62 Ru -0.00009 0.10400 0.35577 63 Ru -0.00013 -0.22975 -0.33440 64 Ru 0.00051 -0.03089 -0.04865 65 Ru 0.00029 0.00514 -0.01611 66 Ru -0.00110 0.09506 0.06962 67 O 0.00440 -0.00733 0.00378 68 O 0.09134 -0.00748 0.07283 69 Ti 0.00302 0.14685 0.03351 70 Ti 0.00209 -0.05488 0.15203 71 Ti -0.00124 -0.00179 0.10153 72 O 0.00146 0.00534 -0.00591 73 O -0.00173 -0.01676 -0.04132 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197808 -0.013158 20.139235 ( 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 0.000262 -0.004082 23.377961 ( 0.0000, 0.0000, 0.0000) 9 O 3.197288 -0.005843 22.822172 ( 0.0000, 0.0000, 0.0000) 10 O 1.240350 1.531253 21.400617 ( 0.0000, 0.0000, 0.0000) 11 O 5.155354 1.531442 21.400937 ( 0.0000, 0.0000, 0.0000) 12 O -0.000140 -0.024053 25.759072 ( 0.0000, 0.0000, 0.0000) 13 O 4.438239 1.566056 24.753371 ( 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 3.197799 3.097924 20.178190 ( 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 0.001156 3.032013 23.359023 ( 0.0000, 0.0000, 0.0000) 23 O 3.197576 3.085944 22.568857 ( 0.0000, 0.0000, 0.0000) 24 O 1.225622 4.651214 21.413486 ( 0.0000, 0.0000, 0.0000) 25 O 5.170165 4.651053 21.413892 ( 0.0000, 0.0000, 0.0000) 26 O 0.000195 2.987057 25.983009 ( 0.0000, 0.0000, 0.0000) 27 O 4.556699 4.756228 24.953107 ( 0.0000, 0.0000, 0.0000) 28 O 1.838979 4.757592 24.957153 ( 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 3.197786 6.210909 20.177059 ( 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 0.000568 6.302234 23.384208 ( 0.0000, 0.0000, 0.0000) 38 O 3.197724 6.218696 22.557286 ( 0.0000, 0.0000, 0.0000) 39 O 1.242264 7.774057 21.411188 ( 0.0000, 0.0000, 0.0000) 40 O 5.153262 7.774028 21.411152 ( 0.0000, 0.0000, 0.0000) 41 O 4.468181 7.780368 24.771463 ( 0.0000, 0.0000, 0.0000) 42 O 1.928648 7.780068 24.775096 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000100 -0.019907 21.388583 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197840 1.491804 21.483016 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198372 0.022193 24.986175 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000248 1.512336 24.717588 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000246 3.086473 21.372248 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197866 4.652040 21.453932 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000119 6.212925 21.452899 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197798 7.810008 21.480470 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000588 7.815359 24.587208 ( 0.0000, 0.0000, 0.0000) 67 O 3.203526 0.012518 26.664461 ( 0.0000, 0.0000, 0.0000) 68 O 1.957350 1.564650 24.754677 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199596 6.217666 25.303967 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197264 3.191832 25.272651 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000260 4.312831 24.752076 ( 0.0000, 0.0000, 0.0000) 72 O 3.199316 3.008141 26.890239 ( 0.0000, 0.0000, 0.0000) 73 O 3.211009 6.405674 26.933494 ( 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 20:03:00 -2.98 +inf -536.170177 3 1 iter: 2 20:03:55 -1.92 -2.31 -566.241111 3 1 iter: 3 20:04:49 -2.37 -1.36 -538.080379 4 1 iter: 4 20:05:44 -2.51 -1.98 -535.851530 4 1 iter: 5 20:06:39 -3.25 -3.14 -535.843220 3 1 iter: 6 20:07:34 -3.82 -3.15 -535.836166 3 1 iter: 7 20:08:28 -4.14 -3.53 -535.832486 2 1 iter: 8 20:09:23 -4.74 -3.42 -535.846859 3 1 iter: 9 20:10:18 -4.85 -3.17 -535.836430 2 1 iter: 10 20:11:12 -4.99 -3.48 -535.834251 2 1 iter: 11 20:12:07 -5.14 -3.66 -535.836074 2 1 iter: 12 20:13:01 -5.43 -3.47 -535.834023 3 1 iter: 13 20:13:56 -5.44 -3.68 -535.830514 2 1 iter: 14 20:14:51 -5.89 -3.88 -535.832246 2 1 iter: 15 20:15:46 -5.92 -3.97 -535.831928 2 1 iter: 16 20:16:40 -5.75 -4.08 -535.831059 2 1 iter: 17 20:17:35 -6.19 -4.31 -535.831390 2 1 iter: 18 20:18:30 -6.45 -4.42 -535.831209 2 1 iter: 19 20:19:24 -6.72 -4.37 -535.831000 2 1 iter: 20 20:20:18 -6.97 -4.39 -535.831181 2 1 iter: 21 20:21:13 -6.94 -4.60 -535.831365 2 1 iter: 22 20:22:08 -7.13 -4.78 -535.831216 2 1 iter: 23 20:23:03 -7.38 -4.87 -535.831384 2 1 iter: 24 20:23:58 -7.81 -4.85 -535.831314 2 1 Converged after 24 iterations. Dipole moment: (-57.111808, -45.680875, -0.682883) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.311402 Potential: -594.664254 External: +0.000000 XC: -397.295339 Entropy (-ST): -1.608949 Local: +24.621352 -------------------------- Free energy: -536.635789 Extrapolated: -535.831314 Dipole-layer corrected work functions: 5.684077, 7.755884 eV Fermi level: -6.71998 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.81749 0.48409 0 335 -6.69939 0.29914 0 336 -6.67965 0.26701 0 337 -6.65717 0.23196 1 334 -6.79830 0.45757 1 335 -6.73508 0.35845 1 336 -6.70304 0.30517 1 337 -6.68328 0.27284 No gap Forces in eV/Ang: 0 O 0.00002 0.00696 -0.29899 1 O -0.00007 0.00160 0.50205 2 O -0.45586 -0.00482 -0.66220 3 O 0.45585 -0.00480 -0.66221 4 O 0.00025 0.02067 0.00220 5 O -0.00012 0.05921 0.15488 6 O -0.00816 0.02159 -0.05902 7 O 0.00824 0.02161 -0.05888 8 O 0.00223 0.05985 0.03203 9 O 0.00049 -0.04053 -0.00957 10 O 0.02527 0.01549 0.00357 11 O -0.02503 0.01540 0.00518 12 O -0.00035 0.09072 -0.02580 13 O -0.06546 0.00283 0.05798 14 O 0.00000 -0.01102 -0.35221 15 O -0.00001 0.00399 0.54907 16 O -0.44895 -0.00339 -0.64865 17 O 0.44896 -0.00339 -0.64864 18 O 0.00029 0.02178 -0.02308 19 O -0.00022 -0.09150 0.05270 20 O -0.06923 -0.00666 -0.01447 21 O 0.06932 -0.00673 -0.01436 22 O -0.00140 0.09066 0.11860 23 O 0.00011 0.02435 -0.03808 24 O 0.01470 -0.00678 0.05403 25 O -0.01485 -0.00643 0.05372 26 O -0.00019 -0.04328 0.04837 27 O 0.00915 -0.00671 0.05734 28 O -0.00459 0.00926 0.06608 29 O -0.00001 0.02154 -0.32050 30 O 0.00001 0.00308 0.54857 31 O -0.45903 0.00763 -0.65861 32 O 0.45900 0.00762 -0.65862 33 O 0.00050 -0.01056 -0.03461 34 O -0.00017 0.12544 0.38357 35 O 0.00038 -0.03768 -0.07558 36 O -0.00024 -0.03767 -0.07533 37 O 0.00080 -0.04424 -0.02712 38 O -0.00011 0.01019 -0.00323 39 O -0.03195 -0.04608 0.02885 40 O 0.03227 -0.04624 0.02979 41 O 0.00537 -0.06869 0.03834 42 O 0.00261 -0.06367 0.04212 43 O -0.00004 0.00222 1.48159 44 O -0.00002 -0.01054 1.40738 45 O -0.00000 0.01684 1.41298 46 Ru -0.00001 0.00001 1.62676 47 Ru 0.00007 0.08828 -2.42143 48 Ru 0.00017 -0.02430 0.06935 49 Ru -0.00005 0.05422 -0.45187 50 Ru -0.00003 -0.01765 0.07154 51 Ru -0.00010 0.00959 0.03538 52 Ru 0.00225 -0.01568 0.00217 53 Ru 0.00297 0.04753 -0.05045 54 Ru -0.00001 -0.00583 1.64090 55 Ru 0.00002 -0.00762 -2.38248 56 Ru -0.00000 -0.13629 0.34931 57 Ru 0.00004 0.12321 -0.32741 58 Ru -0.00018 0.01474 0.02488 59 Ru 0.00023 0.02464 -0.01792 60 Ru 0.00002 0.00245 1.62839 61 Ru 0.00006 -0.08492 -2.42586 62 Ru -0.00008 0.10448 0.34971 63 Ru -0.00014 -0.23137 -0.33675 64 Ru 0.00038 -0.03128 -0.04610 65 Ru 0.00023 -0.00094 -0.00938 66 Ru 0.00062 0.08276 0.03320 67 O 0.00435 -0.02101 0.00399 68 O 0.06542 0.00194 0.06596 69 Ti 0.00280 0.15043 -0.01304 70 Ti 0.00208 -0.06280 0.01205 71 Ti 0.00066 -0.05307 0.05046 72 O 0.00037 -0.00492 0.05682 73 O -0.01035 -0.01795 0.00248 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197829 -0.012797 20.139141 ( 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 0.000366 -0.003472 23.377665 ( 0.0000, 0.0000, 0.0000) 9 O 3.197273 -0.005364 22.821805 ( 0.0000, 0.0000, 0.0000) 10 O 1.240458 1.532103 21.402567 ( 0.0000, 0.0000, 0.0000) 11 O 5.155276 1.532290 21.402983 ( 0.0000, 0.0000, 0.0000) 12 O -0.000214 -0.022052 25.757761 ( 0.0000, 0.0000, 0.0000) 13 O 4.435516 1.565271 24.757827 ( 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 3.197808 3.098615 20.175819 ( 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 0.001113 3.033631 23.361613 ( 0.0000, 0.0000, 0.0000) 23 O 3.197566 3.086476 22.565805 ( 0.0000, 0.0000, 0.0000) 24 O 1.226648 4.651433 21.415812 ( 0.0000, 0.0000, 0.0000) 25 O 5.169183 4.651263 21.416219 ( 0.0000, 0.0000, 0.0000) 26 O 0.000120 2.986878 25.985257 ( 0.0000, 0.0000, 0.0000) 27 O 4.557064 4.758478 24.964404 ( 0.0000, 0.0000, 0.0000) 28 O 1.838709 4.760711 24.969127 ( 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 3.197821 6.210770 20.175573 ( 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 0.000629 6.296834 23.381751 ( 0.0000, 0.0000, 0.0000) 38 O 3.197713 6.219012 22.556758 ( 0.0000, 0.0000, 0.0000) 39 O 1.241061 7.770497 21.413254 ( 0.0000, 0.0000, 0.0000) 40 O 5.154500 7.770453 21.413277 ( 0.0000, 0.0000, 0.0000) 41 O 4.469412 7.775729 24.774973 ( 0.0000, 0.0000, 0.0000) 42 O 1.927739 7.775562 24.779227 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000109 -0.020832 21.389539 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197843 1.492337 21.483957 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198496 0.020711 24.986721 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000147 1.514027 24.714831 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000261 3.087130 21.372697 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197898 4.652971 21.452261 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000158 6.211044 21.452735 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197822 7.809960 21.479696 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000584 7.815852 24.588764 ( 0.0000, 0.0000, 0.0000) 67 O 3.204070 0.013634 26.665279 ( 0.0000, 0.0000, 0.0000) 68 O 1.960172 1.563824 24.759577 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199862 6.221755 25.314684 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197277 3.191981 25.285059 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000265 4.315859 24.760597 ( 0.0000, 0.0000, 0.0000) 72 O 3.199644 3.007348 26.901943 ( 0.0000, 0.0000, 0.0000) 73 O 3.211474 6.415438 26.942669 ( 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 20:26:02 -2.49 +inf -535.933921 3 1 iter: 2 20:26:57 -2.41 -2.58 -544.618179 3 1 iter: 3 20:27:52 -2.58 -1.65 -535.861961 3 1 iter: 4 20:28:47 -3.39 -2.93 -535.856563 3 1 iter: 5 20:29:42 -4.06 -3.02 -535.844692 3 1 iter: 6 20:30:36 -4.48 -3.40 -535.842091 2 1 iter: 7 20:31:31 -4.71 -3.45 -535.839990 3 1 iter: 8 20:32:26 -4.80 -3.62 -535.838586 2 1 iter: 9 20:33:20 -5.10 -3.75 -535.837468 2 1 iter: 10 20:34:15 -5.38 -3.73 -535.851360 2 1 iter: 11 20:35:09 -5.19 -3.17 -535.838870 2 1 iter: 12 20:36:04 -5.31 -3.81 -535.837202 3 1 iter: 13 20:36:59 -5.66 -3.85 -535.837830 2 1 iter: 14 20:37:53 -5.99 -4.17 -535.837737 2 1 iter: 15 20:38:48 -6.30 -4.17 -535.837564 2 1 iter: 16 20:39:42 -6.43 -4.10 -535.839891 2 1 iter: 17 20:40:37 -6.38 -3.79 -535.837975 2 1 iter: 18 20:41:31 -6.85 -4.29 -535.837775 2 1 iter: 19 20:42:26 -6.93 -4.30 -535.837961 2 1 iter: 20 20:43:21 -6.84 -4.42 -535.838090 2 1 iter: 21 20:44:16 -6.79 -4.55 -535.838061 2 1 iter: 22 20:45:10 -6.61 -4.62 -535.838896 2 1 iter: 23 20:46:05 -7.01 -4.15 -535.838114 2 1 iter: 24 20:47:00 -7.27 -4.66 -535.837970 2 1 iter: 25 20:47:54 -7.31 -4.59 -535.838224 2 1 iter: 26 20:48:49 -7.41 -4.87 -535.838274 2 1 Converged after 26 iterations. Dipole moment: (-57.116868, -45.912017, -0.683313) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.694395 Potential: -594.158882 External: +0.000000 XC: -397.188483 Entropy (-ST): -1.606321 Local: +24.617857 -------------------------- Free energy: -536.641434 Extrapolated: -535.838274 Dipole-layer corrected work functions: 5.683827, 7.756941 eV Fermi level: -6.72038 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.81796 0.48418 0 335 -6.69951 0.29867 0 336 -6.67955 0.26621 0 337 -6.65717 0.23135 1 334 -6.79835 0.45707 1 335 -6.73577 0.35893 1 336 -6.70275 0.30401 1 337 -6.68353 0.27260 No gap Forces in eV/Ang: 0 O 0.00002 0.00794 -0.29886 1 O -0.00008 0.00051 0.50096 2 O -0.45544 -0.00488 -0.66217 3 O 0.45542 -0.00487 -0.66217 4 O 0.00027 0.01771 0.00964 5 O -0.00019 0.05610 0.16908 6 O -0.00766 0.02143 -0.06072 7 O 0.00776 0.02144 -0.06053 8 O 0.00266 0.03804 0.04921 9 O 0.00036 -0.05397 0.01536 10 O 0.01419 0.00312 0.00000 11 O -0.01397 0.00314 0.00140 12 O 0.00009 0.07535 -0.02294 13 O 0.00035 0.01922 0.03115 14 O 0.00000 -0.01258 -0.35273 15 O -0.00001 0.00333 0.54731 16 O -0.44831 -0.00336 -0.64867 17 O 0.44832 -0.00336 -0.64866 18 O 0.00048 0.01619 0.00233 19 O -0.00020 -0.09045 0.06371 20 O -0.06736 -0.00629 -0.01651 21 O 0.06747 -0.00634 -0.01636 22 O 0.00073 0.11962 0.10383 23 O 0.00011 0.03146 -0.01245 24 O -0.00195 -0.02222 0.01926 25 O 0.00179 -0.02182 0.01983 26 O 0.00084 -0.06411 0.05185 27 O -0.00606 0.00859 0.05926 28 O 0.00499 -0.00148 0.05404 29 O -0.00000 0.02051 -0.32171 30 O -0.00001 0.00361 0.54758 31 O -0.45849 0.00760 -0.65868 32 O 0.45847 0.00760 -0.65868 33 O 0.00051 -0.00662 -0.02501 34 O -0.00012 0.11809 0.38374 35 O 0.00121 -0.03712 -0.07629 36 O -0.00105 -0.03713 -0.07599 37 O 0.00172 0.01451 0.06608 38 O 0.00012 0.00367 -0.01050 39 O -0.00524 -0.01992 -0.00254 40 O 0.00519 -0.02000 -0.00214 41 O 0.00818 -0.01564 0.01664 42 O 0.00189 -0.01066 0.01802 43 O -0.00004 0.00178 1.48405 44 O -0.00003 -0.01116 1.41031 45 O -0.00001 0.01734 1.41556 46 Ru -0.00001 0.00018 1.62609 47 Ru 0.00008 0.08897 -2.42052 48 Ru 0.00020 -0.02071 0.06949 49 Ru -0.00003 0.05281 -0.45050 50 Ru 0.00013 -0.00785 0.06314 51 Ru 0.00024 0.00749 0.01327 52 Ru 0.00199 -0.00177 0.02788 53 Ru 0.00072 0.03932 0.00391 54 Ru -0.00001 -0.00603 1.64068 55 Ru 0.00003 -0.00795 -2.38136 56 Ru -0.00001 -0.13550 0.33888 57 Ru -0.00001 0.12467 -0.33279 58 Ru -0.00038 -0.00124 0.07108 59 Ru 0.00019 0.01488 0.01322 60 Ru 0.00002 0.00245 1.62826 61 Ru 0.00008 -0.08464 -2.42359 62 Ru -0.00002 0.10426 0.33702 63 Ru -0.00015 -0.22898 -0.33751 64 Ru 0.00006 -0.02375 -0.01254 65 Ru 0.00011 -0.00694 0.00479 66 Ru 0.00479 0.03024 -0.01982 67 O 0.00474 -0.04629 -0.00055 68 O 0.00155 0.01688 0.03854 69 Ti -0.00029 0.09524 -0.03858 70 Ti 0.00190 -0.04259 -0.06700 71 Ti 0.00331 -0.07997 -0.01639 72 O 0.00367 0.00295 0.07264 73 O -0.03557 -0.00869 0.08028 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197856 -0.012668 20.139697 ( 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 0.000494 -0.003688 23.378806 ( 0.0000, 0.0000, 0.0000) 9 O 3.197249 -0.005462 22.823138 ( 0.0000, 0.0000, 0.0000) 10 O 1.240780 1.532557 21.403830 ( 0.0000, 0.0000, 0.0000) 11 O 5.155001 1.532755 21.404357 ( 0.0000, 0.0000, 0.0000) 12 O -0.000290 -0.020778 25.756390 ( 0.0000, 0.0000, 0.0000) 13 O 4.433296 1.566113 24.763294 ( 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 3.197827 3.099020 20.174185 ( 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 0.001126 3.036053 23.364676 ( 0.0000, 0.0000, 0.0000) 23 O 3.197556 3.087393 22.563349 ( 0.0000, 0.0000, 0.0000) 24 O 1.227429 4.651072 21.416756 ( 0.0000, 0.0000, 0.0000) 25 O 5.168460 4.650891 21.417195 ( 0.0000, 0.0000, 0.0000) 26 O 0.000064 2.984249 25.986806 ( 0.0000, 0.0000, 0.0000) 27 O 4.557690 4.761317 24.981169 ( 0.0000, 0.0000, 0.0000) 28 O 1.838111 4.764037 24.986500 ( 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 3.197865 6.210637 20.174276 ( 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 0.000726 6.291492 23.380393 ( 0.0000, 0.0000, 0.0000) 38 O 3.197709 6.218893 22.556134 ( 0.0000, 0.0000, 0.0000) 39 O 1.240098 7.767468 21.414957 ( 0.0000, 0.0000, 0.0000) 40 O 5.155500 7.767408 21.415020 ( 0.0000, 0.0000, 0.0000) 41 O 4.470253 7.771468 24.778838 ( 0.0000, 0.0000, 0.0000) 42 O 1.927401 7.771475 24.783828 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000124 -0.021836 21.391413 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197859 1.492608 21.485512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198644 0.020361 24.988016 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000093 1.514739 24.713364 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000280 3.087382 21.373273 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197940 4.653730 21.451456 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000198 6.209184 21.451491 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197849 7.809732 21.480004 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000698 7.814890 24.590050 ( 0.0000, 0.0000, 0.0000) 67 O 3.204792 0.014318 26.666346 ( 0.0000, 0.0000, 0.0000) 68 O 1.962487 1.564509 24.765587 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200147 6.228454 25.331015 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197281 3.192944 25.300773 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000330 4.316277 24.765838 ( 0.0000, 0.0000, 0.0000) 72 O 3.200113 3.006553 26.918683 ( 0.0000, 0.0000, 0.0000) 73 O 3.211657 6.430567 26.959412 ( 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 20:50:53 -2.25 +inf -536.427488 3 1 iter: 2 20:51:48 -1.68 -2.20 -584.090781 36 1 iter: 3 20:52:43 -2.21 -1.27 -542.374199 4 1 iter: 4 20:53:37 -2.14 -1.73 -535.884586 4 1 iter: 5 20:54:32 -3.01 -2.84 -535.874098 3 1 iter: 6 20:55:26 -3.51 -2.93 -535.858171 3 1 iter: 7 20:56:21 -3.78 -3.24 -535.856581 3 1 iter: 8 20:57:16 -4.29 -3.02 -535.875971 3 1 iter: 9 20:58:10 -4.09 -2.97 -535.854297 3 1 iter: 10 20:59:05 -4.17 -3.21 -535.847097 2 1 iter: 11 21:00:00 -4.36 -3.47 -535.861942 3 1 iter: 12 21:00:54 -4.61 -3.05 -535.849212 3 1 iter: 13 21:01:49 -4.74 -3.37 -535.844735 3 1 iter: 14 21:02:43 -5.10 -3.50 -535.846545 3 1 iter: 15 21:03:38 -5.14 -3.48 -535.846044 2 1 iter: 16 21:04:33 -4.86 -3.50 -535.841487 2 1 iter: 17 21:05:28 -5.29 -3.76 -535.843112 2 1 iter: 18 21:06:22 -5.34 -3.88 -535.841976 2 1 iter: 19 21:07:17 -5.71 -3.87 -535.842113 2 1 iter: 20 21:08:12 -6.02 -4.05 -535.841772 2 1 iter: 21 21:09:06 -6.13 -3.93 -535.842815 2 1 iter: 22 21:10:04 -6.38 -4.25 -535.842195 2 1 iter: 23 21:11:02 -6.43 -4.37 -535.842669 2 1 iter: 24 21:12:00 -6.75 -4.53 -535.842695 2 1 iter: 25 21:12:54 -6.89 -4.52 -535.842709 2 1 iter: 26 21:13:49 -7.16 -4.47 -535.842537 2 1 iter: 27 21:14:44 -7.49 -4.78 -535.842697 2 1 Converged after 27 iterations. Dipole moment: (-57.134424, -45.981316, -0.686362) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.630300 Potential: -593.309122 External: +0.000000 XC: -396.980409 Entropy (-ST): -1.604295 Local: +24.618682 -------------------------- Free energy: -536.644844 Extrapolated: -535.842697 Dipole-layer corrected work functions: 5.683414, 7.765778 eV Fermi level: -6.72460 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82208 0.48406 0 335 -6.70344 0.29821 0 336 -6.68291 0.26484 0 337 -6.66098 0.23075 1 334 -6.80218 0.45652 1 335 -6.74025 0.35938 1 336 -6.70658 0.30338 1 337 -6.68740 0.27205 No gap Forces in eV/Ang: 0 O 0.00002 0.00861 -0.29529 1 O -0.00010 -0.00044 0.50150 2 O -0.45534 -0.00482 -0.66244 3 O 0.45533 -0.00481 -0.66245 4 O 0.00031 0.01310 0.01448 5 O -0.00029 0.05200 0.18890 6 O -0.00756 0.02085 -0.06072 7 O 0.00768 0.02086 -0.06049 8 O 0.00287 0.02221 0.04670 9 O 0.00016 -0.05877 0.02829 10 O 0.00065 -0.00763 0.00649 11 O -0.00060 -0.00779 0.00747 12 O 0.00068 0.05410 -0.02551 13 O 0.03476 0.02721 0.01186 14 O 0.00001 -0.01414 -0.34959 15 O -0.00001 0.00312 0.54682 16 O -0.44799 -0.00314 -0.64902 17 O 0.44799 -0.00314 -0.64902 18 O 0.00061 0.01344 0.01670 19 O -0.00022 -0.09078 0.07413 20 O -0.06599 -0.00605 -0.01730 21 O 0.06613 -0.00608 -0.01709 22 O 0.00332 0.12362 0.06753 23 O 0.00005 0.03285 0.01465 24 O -0.01409 -0.02701 0.00158 25 O 0.01402 -0.02643 0.00254 26 O 0.00163 -0.07590 0.05832 27 O 0.00533 0.00079 0.02468 28 O -0.01946 0.01180 0.03448 29 O -0.00000 0.01934 -0.31940 30 O -0.00003 0.00402 0.54732 31 O -0.45824 0.00727 -0.65903 32 O 0.45821 0.00726 -0.65904 33 O 0.00049 -0.00267 -0.01337 34 O -0.00009 0.11044 0.38004 35 O 0.00177 -0.03637 -0.07540 36 O -0.00158 -0.03640 -0.07503 37 O 0.00291 0.03302 0.11807 38 O 0.00010 0.00017 -0.00958 39 O 0.01708 0.00199 -0.02183 40 O -0.01726 0.00213 -0.02160 41 O 0.01147 0.02848 -0.00064 42 O -0.00126 0.02813 0.00884 43 O -0.00005 0.00124 1.48401 44 O -0.00003 -0.01134 1.41077 45 O -0.00001 0.01775 1.41561 46 Ru -0.00001 0.00002 1.62661 47 Ru 0.00010 0.08961 -2.42016 48 Ru 0.00024 -0.01863 0.07682 49 Ru -0.00001 0.05031 -0.44477 50 Ru 0.00032 -0.00042 0.03329 51 Ru 0.00040 0.00251 -0.01533 52 Ru 0.00223 0.00822 0.02255 53 Ru -0.00041 0.02417 0.05525 54 Ru -0.00000 -0.00571 1.64134 55 Ru 0.00005 -0.00772 -2.38205 56 Ru -0.00001 -0.13495 0.33302 57 Ru -0.00005 0.12376 -0.33578 58 Ru -0.00022 -0.01562 0.08202 59 Ru 0.00000 0.00134 0.02445 60 Ru 0.00002 0.00225 1.62898 61 Ru 0.00010 -0.08512 -2.42289 62 Ru 0.00003 0.10411 0.32722 63 Ru -0.00016 -0.22262 -0.33654 64 Ru -0.00023 -0.01287 0.02609 65 Ru -0.00001 -0.00499 0.00675 66 Ru 0.00783 0.00503 -0.06647 67 O 0.00491 -0.06452 0.01382 68 O -0.03266 0.02431 0.01963 69 Ti -0.00317 0.02651 0.00962 70 Ti 0.00229 -0.04623 -0.04178 71 Ti 0.00424 -0.04523 -0.01912 72 O -0.00477 0.01106 -0.01919 73 O -0.04106 0.00035 0.03202 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197870 -0.012228 20.140072 ( 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 0.000595 -0.002669 23.379818 ( 0.0000, 0.0000, 0.0000) 9 O 3.197249 -0.006728 22.823838 ( 0.0000, 0.0000, 0.0000) 10 O 1.240982 1.532726 21.404510 ( 0.0000, 0.0000, 0.0000) 11 O 5.154812 1.532921 21.405093 ( 0.0000, 0.0000, 0.0000) 12 O -0.000303 -0.018736 25.755577 ( 0.0000, 0.0000, 0.0000) 13 O 4.432851 1.566669 24.765366 ( 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 3.197845 3.099583 20.173767 ( 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 0.001177 3.039302 23.366818 ( 0.0000, 0.0000, 0.0000) 23 O 3.197555 3.088388 22.562647 ( 0.0000, 0.0000, 0.0000) 24 O 1.227526 4.650499 21.417613 ( 0.0000, 0.0000, 0.0000) 25 O 5.168377 4.650327 21.418073 ( 0.0000, 0.0000, 0.0000) 26 O 0.000073 2.982154 25.988905 ( 0.0000, 0.0000, 0.0000) 27 O 4.558318 4.762236 24.986345 ( 0.0000, 0.0000, 0.0000) 28 O 1.837289 4.765372 24.992061 ( 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 3.197889 6.210473 20.173416 ( 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 0.000804 6.290116 23.381699 ( 0.0000, 0.0000, 0.0000) 38 O 3.197708 6.218982 22.555808 ( 0.0000, 0.0000, 0.0000) 39 O 1.239912 7.766169 21.415324 ( 0.0000, 0.0000, 0.0000) 40 O 5.155696 7.766106 21.415411 ( 0.0000, 0.0000, 0.0000) 41 O 4.470982 7.770323 24.780205 ( 0.0000, 0.0000, 0.0000) 42 O 1.927019 7.770395 24.785603 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000134 -0.022250 21.392799 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197869 1.492805 21.485847 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198739 0.020192 24.988666 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000060 1.515827 24.713870 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000279 3.087290 21.374631 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197953 4.654149 21.451442 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000208 6.208200 21.451585 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197859 7.809606 21.480016 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000864 7.815605 24.589314 ( 0.0000, 0.0000, 0.0000) 67 O 3.205101 0.013210 26.666921 ( 0.0000, 0.0000, 0.0000) 68 O 1.963016 1.564979 24.767994 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200184 6.231360 25.335409 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197338 3.192111 25.305002 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000420 4.315008 24.767073 ( 0.0000, 0.0000, 0.0000) 72 O 3.200156 3.006571 26.922569 ( 0.0000, 0.0000, 0.0000) 73 O 3.210920 6.434238 26.963911 ( 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 21:16:49 -3.16 +inf -536.222898 3 1 iter: 2 21:17:43 -1.88 -2.28 -569.535636 3 1 iter: 3 21:18:38 -2.36 -1.34 -538.909512 4 1 iter: 4 21:19:33 -2.41 -1.91 -535.867470 4 1 iter: 5 21:20:28 -3.20 -3.08 -535.858861 3 1 iter: 6 21:21:22 -3.76 -3.11 -535.850495 3 1 iter: 7 21:22:17 -4.04 -3.50 -535.845654 3 1 iter: 8 21:23:12 -4.70 -3.33 -535.857773 3 1 iter: 9 21:24:07 -4.74 -3.23 -535.849749 3 1 iter: 10 21:25:01 -4.90 -3.48 -535.847147 2 1 iter: 11 21:25:56 -5.11 -3.70 -535.850045 2 1 iter: 12 21:26:51 -5.38 -3.42 -535.847374 3 1 iter: 13 21:27:46 -5.38 -3.66 -535.843706 2 1 iter: 14 21:28:40 -5.85 -3.95 -535.845528 2 1 iter: 15 21:29:34 -6.04 -3.92 -535.845467 2 1 iter: 16 21:30:29 -5.71 -3.93 -535.843932 2 1 iter: 17 21:31:24 -6.01 -4.18 -535.844449 2 1 iter: 18 21:32:18 -6.20 -4.35 -535.844216 2 1 iter: 19 21:33:13 -6.57 -4.33 -535.844249 2 1 iter: 20 21:34:07 -6.88 -4.48 -535.844339 2 1 iter: 21 21:35:02 -6.86 -4.61 -535.844647 2 1 iter: 22 21:35:56 -7.31 -4.49 -535.844243 2 1 iter: 23 21:36:51 -7.36 -4.70 -535.844482 2 1 iter: 24 21:37:46 -7.68 -4.83 -535.844485 2 1 Converged after 24 iterations. Dipole moment: (-57.157486, -46.048994, -0.687251) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.507915 Potential: -593.219819 External: +0.000000 XC: -396.950251 Entropy (-ST): -1.604798 Local: +24.620068 -------------------------- Free energy: -536.646884 Extrapolated: -535.844485 Dipole-layer corrected work functions: 5.683835, 7.768895 eV Fermi level: -6.72636 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82348 0.48356 0 335 -6.70492 0.29773 0 336 -6.68421 0.26410 0 337 -6.66256 0.23045 1 334 -6.80371 0.45617 1 335 -6.74197 0.35928 1 336 -6.70822 0.30318 1 337 -6.69000 0.27339 No gap Forces in eV/Ang: 0 O 0.00002 0.00856 -0.29754 1 O -0.00011 -0.00047 0.50153 2 O -0.45600 -0.00482 -0.66195 3 O 0.45599 -0.00480 -0.66196 4 O 0.00029 0.00918 0.01232 5 O -0.00035 0.04934 0.19965 6 O -0.00789 0.02073 -0.06163 7 O 0.00802 0.02075 -0.06138 8 O 0.00285 0.01803 0.02558 9 O -0.00030 -0.04301 0.02992 10 O -0.00617 -0.01053 0.01551 11 O 0.00630 -0.01071 0.01642 12 O 0.00088 0.02764 -0.00879 13 O 0.03459 0.02752 0.00670 14 O 0.00001 -0.01483 -0.35145 15 O -0.00002 0.00276 0.54656 16 O -0.44867 -0.00322 -0.64861 17 O 0.44867 -0.00322 -0.64861 18 O 0.00062 0.00837 0.01987 19 O -0.00030 -0.09274 0.08703 20 O -0.06531 -0.00602 -0.01941 21 O 0.06546 -0.00604 -0.01917 22 O 0.00467 0.09721 0.03245 23 O -0.00018 0.02599 0.02332 24 O -0.01662 -0.02211 0.00146 25 O 0.01652 -0.02169 0.00260 26 O 0.00177 -0.06641 0.05658 27 O 0.00627 0.00514 0.03986 28 O -0.01878 0.01173 0.04102 29 O -0.00000 0.01821 -0.32132 30 O -0.00004 0.00425 0.54652 31 O -0.45882 0.00730 -0.65858 32 O 0.45879 0.00730 -0.65860 33 O 0.00045 -0.00102 -0.00467 34 O -0.00009 0.10470 0.38219 35 O 0.00153 -0.03546 -0.07581 36 O -0.00133 -0.03550 -0.07540 37 O 0.00358 0.02822 0.10806 38 O -0.00004 -0.00299 -0.00537 39 O 0.01838 0.01065 -0.01902 40 O -0.01839 0.01084 -0.01881 41 O 0.01124 0.03909 -0.00465 42 O -0.00107 0.03765 0.00709 43 O -0.00005 0.00151 1.48281 44 O -0.00004 -0.01197 1.40980 45 O -0.00001 0.01776 1.41461 46 Ru -0.00001 0.00032 1.62618 47 Ru 0.00010 0.08969 -2.42304 48 Ru 0.00026 -0.01695 0.07882 49 Ru 0.00002 0.05007 -0.43921 50 Ru 0.00035 0.00304 0.00849 51 Ru 0.00033 0.00210 -0.01718 52 Ru 0.00278 0.01796 0.01526 53 Ru -0.00041 0.02499 0.06643 54 Ru -0.00001 -0.00596 1.64088 55 Ru 0.00006 -0.00769 -2.38480 56 Ru 0.00001 -0.13425 0.33089 57 Ru -0.00004 0.12257 -0.33345 58 Ru 0.00001 -0.01867 0.05454 59 Ru -0.00006 -0.00517 0.02318 60 Ru 0.00002 0.00218 1.62837 61 Ru 0.00011 -0.08509 -2.42520 62 Ru 0.00008 0.10350 0.32053 63 Ru -0.00015 -0.21840 -0.33360 64 Ru -0.00029 -0.00333 0.04039 65 Ru 0.00001 -0.00411 0.00616 66 Ru 0.00755 -0.01034 -0.04674 67 O 0.00544 -0.06668 0.01923 68 O -0.03382 0.02472 0.01327 69 Ti -0.00163 -0.01706 0.01935 70 Ti 0.00130 -0.01198 -0.04081 71 Ti 0.00230 0.01386 0.02242 72 O -0.00204 0.00011 0.00583 73 O -0.03434 0.01614 0.00846 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197944 -0.010837 20.141920 ( 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 0.001075 -0.000270 23.383740 ( 0.0000, 0.0000, 0.0000) 9 O 3.197207 -0.010965 22.827932 ( 0.0000, 0.0000, 0.0000) 10 O 1.241327 1.533250 21.408410 ( 0.0000, 0.0000, 0.0000) 11 O 5.154553 1.533440 21.409279 ( 0.0000, 0.0000, 0.0000) 12 O -0.000388 -0.012118 25.751961 ( 0.0000, 0.0000, 0.0000) 13 O 4.430975 1.569823 24.776474 ( 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 3.197929 3.101582 20.171610 ( 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 0.001498 3.052992 23.375907 ( 0.0000, 0.0000, 0.0000) 23 O 3.197533 3.092570 22.559224 ( 0.0000, 0.0000, 0.0000) 24 O 1.227966 4.648029 21.420607 ( 0.0000, 0.0000, 0.0000) 25 O 5.168037 4.647879 21.421198 ( 0.0000, 0.0000, 0.0000) 26 O 0.000088 2.973463 25.997669 ( 0.0000, 0.0000, 0.0000) 27 O 4.561284 4.768353 25.019092 ( 0.0000, 0.0000, 0.0000) 28 O 1.833363 4.773516 25.026647 ( 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 3.198011 6.210020 20.169916 ( 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 0.001233 6.281532 23.388008 ( 0.0000, 0.0000, 0.0000) 38 O 3.197698 6.218907 22.554179 ( 0.0000, 0.0000, 0.0000) 39 O 1.239318 7.760093 21.417295 ( 0.0000, 0.0000, 0.0000) 40 O 5.156354 7.760013 21.417494 ( 0.0000, 0.0000, 0.0000) 41 O 4.474291 7.764330 24.787778 ( 0.0000, 0.0000, 0.0000) 42 O 1.925424 7.764630 24.795494 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000189 -0.024462 21.397825 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197925 1.493601 21.487278 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199227 0.019898 24.992041 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000050 1.519349 24.716059 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000305 3.086636 21.380384 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198027 4.655668 21.451284 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000265 6.203726 21.452653 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197911 7.808947 21.480522 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001664 7.816100 24.586208 ( 0.0000, 0.0000, 0.0000) 67 O 3.206849 0.009146 26.670409 ( 0.0000, 0.0000, 0.0000) 68 O 1.965229 1.567650 24.780726 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200513 6.244151 25.366171 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197513 3.190543 25.332723 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000780 4.312475 24.776676 ( 0.0000, 0.0000, 0.0000) 72 O 3.200640 3.005850 26.950264 ( 0.0000, 0.0000, 0.0000) 73 O 3.208297 6.461176 26.993363 ( 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 21:39:50 -1.72 +inf -536.605373 3 1 iter: 2 21:40:45 -1.53 -2.13 -597.062614 36 1 iter: 3 21:41:40 -2.07 -1.23 -546.166523 36 1 iter: 4 21:42:35 -2.00 -1.63 -535.925776 4 1 iter: 5 21:43:30 -2.82 -2.69 -535.887008 3 1 iter: 6 21:44:24 -3.29 -2.87 -535.869912 3 1 iter: 7 21:45:19 -3.57 -3.05 -535.877170 3 1 iter: 8 21:46:13 -4.09 -2.87 -535.894148 3 1 iter: 9 21:47:08 -3.83 -2.86 -535.859688 3 1 iter: 10 21:48:02 -3.87 -3.17 -535.853442 3 1 iter: 11 21:48:57 -4.11 -3.32 -535.878988 3 1 iter: 12 21:49:52 -4.33 -2.90 -535.854746 3 1 iter: 13 21:50:47 -4.49 -3.29 -535.850231 3 1 iter: 14 21:51:41 -4.71 -3.28 -535.850942 3 1 iter: 15 21:52:36 -4.74 -3.43 -535.851473 2 1 iter: 16 21:53:30 -4.64 -3.41 -535.846690 2 1 iter: 17 21:54:25 -5.01 -3.72 -535.848453 2 1 iter: 18 21:55:19 -5.09 -3.70 -535.846868 2 1 iter: 19 21:56:14 -5.38 -3.73 -535.846902 2 1 iter: 20 21:57:09 -5.65 -3.88 -535.846329 2 1 iter: 21 21:58:04 -5.86 -3.67 -535.847921 2 1 iter: 22 21:58:59 -6.17 -4.06 -535.846988 2 1 iter: 23 21:59:53 -6.04 -4.16 -535.847571 2 1 iter: 24 22:00:48 -6.27 -4.37 -535.847686 2 1 iter: 25 22:01:42 -6.35 -4.36 -535.847731 2 1 iter: 26 22:02:37 -6.63 -4.31 -535.847435 2 1 iter: 27 22:03:31 -6.84 -4.56 -535.847816 2 1 iter: 28 22:04:26 -7.00 -4.36 -535.847500 2 1 iter: 29 22:05:21 -7.31 -4.59 -535.847491 2 1 iter: 30 22:06:16 -7.29 -4.70 -535.847576 2 1 iter: 31 22:07:10 -7.22 -4.67 -535.847441 2 1 iter: 32 22:08:05 -7.18 -4.83 -535.847121 2 1 iter: 33 22:09:00 -7.59 -4.40 -535.847465 2 1 Converged after 33 iterations. Dipole moment: (-57.271286, -46.099865, -0.692561) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.175426 Potential: -592.211348 External: +0.000000 XC: -396.655269 Entropy (-ST): -1.605837 Local: +24.646644 -------------------------- Free energy: -536.650384 Extrapolated: -535.847465 Dipole-layer corrected work functions: 5.683968, 7.785139 eV Fermi level: -6.73455 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.83109 0.48280 0 335 -6.71188 0.29570 0 336 -6.69060 0.26124 0 337 -6.66916 0.22806 1 334 -6.81099 0.45487 1 335 -6.75036 0.35962 1 336 -6.71650 0.30333 1 337 -6.70077 0.27756 No gap Forces in eV/Ang: 0 O -0.00000 0.00763 -0.29725 1 O -0.00015 -0.00135 0.50465 2 O -0.45580 -0.00470 -0.66293 3 O 0.45578 -0.00468 -0.66296 4 O 0.00006 -0.00189 0.00814 5 O -0.00061 0.03915 0.24159 6 O -0.00799 0.01989 -0.06283 7 O 0.00817 0.01993 -0.06246 8 O 0.00074 -0.00389 -0.06159 9 O -0.00236 -0.01752 0.04347 10 O -0.02668 -0.02528 0.04004 11 O 0.02630 -0.02651 0.03861 12 O 0.00236 -0.05630 0.04914 13 O 0.05451 0.04475 -0.02074 14 O 0.00002 -0.01671 -0.34902 15 O -0.00006 0.00237 0.54802 16 O -0.44847 -0.00301 -0.64973 17 O 0.44847 -0.00300 -0.64973 18 O 0.00075 -0.01189 0.04197 19 O -0.00065 -0.10317 0.14118 20 O -0.06186 -0.00560 -0.02433 21 O 0.06207 -0.00559 -0.02392 22 O 0.01164 -0.02300 -0.05754 23 O -0.00063 -0.00354 0.06079 24 O -0.02516 -0.00253 -0.00123 25 O 0.02502 -0.00221 0.00024 26 O 0.00307 0.00322 0.01727 27 O -0.05034 0.00699 -0.00607 28 O 0.03106 -0.03956 -0.00459 29 O -0.00002 0.01322 -0.32065 30 O -0.00011 0.00503 0.54563 31 O -0.45840 0.00679 -0.65960 32 O 0.45836 0.00679 -0.65963 33 O -0.00028 0.00790 0.03655 34 O -0.00013 0.08333 0.39199 35 O 0.00160 -0.03241 -0.07603 36 O -0.00134 -0.03248 -0.07545 37 O 0.00564 0.04644 0.07335 38 O -0.00026 -0.00880 0.00392 39 O 0.01885 0.06329 -0.00573 40 O -0.01787 0.06382 -0.00481 41 O 0.00671 0.09220 -0.00493 42 O -0.00872 0.08411 -0.00787 43 O -0.00007 0.00111 1.48278 44 O -0.00005 -0.01293 1.41131 45 O -0.00003 0.01796 1.41542 46 Ru -0.00003 0.00023 1.62653 47 Ru 0.00014 0.09014 -2.42445 48 Ru 0.00037 -0.01155 0.09041 49 Ru 0.00015 0.05114 -0.41640 50 Ru 0.00056 0.01260 -0.07273 51 Ru 0.00020 -0.00018 -0.02510 52 Ru 0.00484 0.04919 0.00433 53 Ru -0.00042 0.02158 0.11713 54 Ru -0.00002 -0.00543 1.64081 55 Ru 0.00012 -0.00651 -2.38855 56 Ru 0.00010 -0.13059 0.32235 57 Ru -0.00001 0.11955 -0.32130 58 Ru 0.00091 -0.02552 -0.04056 59 Ru -0.00019 -0.02769 0.00626 60 Ru 0.00002 0.00160 1.62818 61 Ru 0.00015 -0.08631 -2.42642 62 Ru 0.00029 0.10148 0.29836 63 Ru -0.00011 -0.20430 -0.31893 64 Ru -0.00055 0.03035 0.07272 65 Ru 0.00016 -0.00168 0.00773 66 Ru 0.00752 -0.04986 0.02093 67 O 0.00514 -0.07951 0.02341 68 O -0.06638 0.04392 -0.02338 69 Ti -0.00127 -0.12593 0.03676 70 Ti -0.00102 0.04696 0.16170 71 Ti -0.00523 0.20737 0.14436 72 O -0.01254 -0.00316 -0.01223 73 O 0.01319 -0.01046 -0.04850 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197944 -0.010967 20.141978 ( 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 0.001075 -0.001152 23.383212 ( 0.0000, 0.0000, 0.0000) 9 O 3.197179 -0.011061 22.828353 ( 0.0000, 0.0000, 0.0000) 10 O 1.241012 1.532837 21.408600 ( 0.0000, 0.0000, 0.0000) 11 O 5.154863 1.533016 21.409450 ( 0.0000, 0.0000, 0.0000) 12 O -0.000360 -0.013346 25.752207 ( 0.0000, 0.0000, 0.0000) 13 O 4.432029 1.570439 24.775874 ( 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 3.197937 3.101295 20.172260 ( 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 0.001627 3.052833 23.376239 ( 0.0000, 0.0000, 0.0000) 23 O 3.197526 3.092428 22.560048 ( 0.0000, 0.0000, 0.0000) 24 O 1.227571 4.647965 21.420095 ( 0.0000, 0.0000, 0.0000) 25 O 5.168432 4.647820 21.420707 ( 0.0000, 0.0000, 0.0000) 26 O 0.000123 2.974671 25.996948 ( 0.0000, 0.0000, 0.0000) 27 O 4.560438 4.768266 25.018524 ( 0.0000, 0.0000, 0.0000) 28 O 1.833936 4.772897 25.026169 ( 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 3.198006 6.210194 20.170470 ( 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 0.001295 6.282447 23.390035 ( 0.0000, 0.0000, 0.0000) 38 O 3.197697 6.218727 22.554148 ( 0.0000, 0.0000, 0.0000) 39 O 1.239777 7.761254 21.416839 ( 0.0000, 0.0000, 0.0000) 40 O 5.155903 7.761181 21.417042 ( 0.0000, 0.0000, 0.0000) 41 O 4.473906 7.765523 24.787513 ( 0.0000, 0.0000, 0.0000) 42 O 1.925766 7.765715 24.795160 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000195 -0.024471 21.397150 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197929 1.493531 21.486662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199263 0.020438 24.992259 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000021 1.518874 24.716924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000315 3.086319 21.381035 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198024 4.655262 21.451520 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000257 6.204191 21.453394 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197911 7.808921 21.480740 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001762 7.815272 24.585957 ( 0.0000, 0.0000, 0.0000) 67 O 3.206884 0.008450 26.670652 ( 0.0000, 0.0000, 0.0000) 68 O 1.964029 1.568241 24.780067 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200466 6.242765 25.366658 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197498 3.190244 25.333873 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000738 4.314979 24.778877 ( 0.0000, 0.0000, 0.0000) 72 O 3.200467 3.005955 26.950121 ( 0.0000, 0.0000, 0.0000) 73 O 3.208405 6.461236 26.993395 ( 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 22:11:04 -3.83 +inf -535.847659 3 1 iter: 2 22:11:59 -4.03 -3.39 -536.061374 3 1 iter: 3 22:12:54 -4.20 -2.49 -535.848273 3 1 iter: 4 22:13:49 -5.11 -3.59 -535.849162 2 1 iter: 5 22:14:43 -5.63 -4.01 -535.849417 2 1 iter: 6 22:15:38 -6.03 -3.99 -535.849461 2 1 iter: 7 22:16:32 -6.21 -4.21 -535.849745 2 1 iter: 8 22:17:27 -6.43 -4.28 -535.849892 2 1 iter: 9 22:18:22 -6.37 -4.25 -535.848045 2 1 iter: 10 22:19:17 -6.24 -3.68 -535.849991 2 1 iter: 11 22:20:11 -6.49 -4.27 -535.849887 2 1 iter: 12 22:21:06 -6.85 -4.43 -535.849860 2 1 iter: 13 22:22:00 -7.34 -4.42 -535.849706 2 1 iter: 14 22:22:55 -7.64 -4.64 -535.849663 2 1 Converged after 14 iterations. Dipole moment: (-57.288274, -45.883776, -0.690351) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.158332 Potential: -592.196934 External: +0.000000 XC: -396.654984 Entropy (-ST): -1.605911 Local: +24.646879 -------------------------- Free energy: -536.652618 Extrapolated: -535.849663 Dipole-layer corrected work functions: 5.683655, 7.778121 eV Fermi level: -6.73089 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82769 0.48315 0 335 -6.70841 0.29603 0 336 -6.68700 0.26134 0 337 -6.66553 0.22812 1 334 -6.80760 0.45527 1 335 -6.74675 0.35971 1 336 -6.71297 0.30355 1 337 -6.69644 0.27648 No gap Forces in eV/Ang: 0 O -0.00000 0.00684 -0.29977 1 O -0.00015 -0.00079 0.50369 2 O -0.45594 -0.00474 -0.66178 3 O 0.45592 -0.00471 -0.66181 4 O 0.00004 0.00032 0.00449 5 O -0.00057 0.04107 0.23354 6 O -0.00810 0.01983 -0.06233 7 O 0.00828 0.01988 -0.06194 8 O 0.00110 0.00769 -0.04835 9 O -0.00219 -0.01441 0.03412 10 O -0.01836 -0.01727 0.03703 11 O 0.01815 -0.01813 0.03608 12 O 0.00185 -0.04347 0.04741 13 O 0.02254 0.03937 -0.00464 14 O 0.00002 -0.01550 -0.35172 15 O -0.00006 0.00260 0.54713 16 O -0.44884 -0.00304 -0.64846 17 O 0.44884 -0.00303 -0.64847 18 O 0.00080 -0.01246 0.03345 19 O -0.00070 -0.10652 0.14554 20 O -0.06295 -0.00563 -0.02375 21 O 0.06318 -0.00565 -0.02335 22 O 0.01085 0.00299 -0.02085 23 O -0.00041 -0.00568 0.04825 24 O -0.01967 0.00124 0.00836 25 O 0.01941 0.00118 0.01001 26 O 0.00110 -0.00301 0.03832 27 O -0.05245 0.01228 0.00784 28 O 0.03670 -0.02437 0.01051 29 O -0.00002 0.01318 -0.32294 30 O -0.00010 0.00482 0.54471 31 O -0.45867 0.00687 -0.65842 32 O 0.45862 0.00686 -0.65845 33 O -0.00006 0.00388 0.02686 34 O -0.00018 0.08690 0.39412 35 O 0.00106 -0.03246 -0.07660 36 O -0.00080 -0.03251 -0.07603 37 O 0.00521 0.02543 0.04162 38 O -0.00036 -0.00853 0.00756 39 O 0.01026 0.04296 0.00010 40 O -0.00965 0.04344 0.00087 41 O 0.00443 0.07168 0.00148 42 O -0.00373 0.06542 0.00039 43 O -0.00006 0.00131 1.48386 44 O -0.00005 -0.01262 1.41211 45 O -0.00003 0.01766 1.41643 46 Ru -0.00003 0.00022 1.62658 47 Ru 0.00014 0.09002 -2.42207 48 Ru 0.00036 -0.01309 0.08966 49 Ru 0.00015 0.05306 -0.41652 50 Ru 0.00045 0.01362 -0.05926 51 Ru 0.00004 -0.00212 0.00057 52 Ru 0.00341 0.05436 -0.00015 53 Ru -0.00073 0.02941 0.09237 54 Ru -0.00002 -0.00521 1.64080 55 Ru 0.00012 -0.00647 -2.38639 56 Ru 0.00012 -0.13129 0.32589 57 Ru 0.00003 0.11897 -0.31803 58 Ru 0.00060 -0.01525 -0.04603 59 Ru -0.00017 -0.02058 0.00942 60 Ru 0.00002 0.00141 1.62835 61 Ru 0.00015 -0.08649 -2.42431 62 Ru 0.00028 0.10194 0.30356 63 Ru -0.00009 -0.20649 -0.31827 64 Ru -0.00029 0.03129 0.06225 65 Ru 0.00019 0.00132 0.01149 66 Ru 0.00412 -0.01928 0.04677 67 O 0.00539 -0.06986 0.02146 68 O -0.03235 0.03753 -0.00607 69 Ti -0.00069 -0.09167 0.01285 70 Ti -0.00056 0.03631 0.09512 71 Ti -0.00819 0.14096 0.07950 72 O -0.01157 -0.00806 0.04873 73 O 0.01251 -0.01161 -0.03694 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197994 -0.010727 20.143580 ( 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 0.001396 -0.003150 23.383313 ( 0.0000, 0.0000, 0.0000) 9 O 3.197000 -0.014068 22.833553 ( 0.0000, 0.0000, 0.0000) 10 O 1.239940 1.531448 21.412355 ( 0.0000, 0.0000, 0.0000) 11 O 5.155980 1.531576 21.413309 ( 0.0000, 0.0000, 0.0000) 12 O -0.000300 -0.014803 25.751639 ( 0.0000, 0.0000, 0.0000) 13 O 4.434140 1.575801 24.782024 ( 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 3.198035 3.101081 20.173590 ( 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 0.002498 3.060670 23.383237 ( 0.0000, 0.0000, 0.0000) 23 O 3.197484 3.094327 22.561308 ( 0.0000, 0.0000, 0.0000) 24 O 1.226301 4.646309 21.420065 ( 0.0000, 0.0000, 0.0000) 25 O 5.169778 4.646182 21.420877 ( 0.0000, 0.0000, 0.0000) 26 O 0.000224 2.972947 26.000204 ( 0.0000, 0.0000, 0.0000) 27 O 4.558208 4.772770 25.041482 ( 0.0000, 0.0000, 0.0000) 28 O 1.834278 4.776223 25.051016 ( 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 3.198070 6.210588 20.170673 ( 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 0.001888 6.279323 23.400664 ( 0.0000, 0.0000, 0.0000) 38 O 3.197680 6.217725 22.553159 ( 0.0000, 0.0000, 0.0000) 39 O 1.240956 7.761813 21.416876 ( 0.0000, 0.0000, 0.0000) 40 O 5.154804 7.761756 21.417179 ( 0.0000, 0.0000, 0.0000) 41 O 4.474636 7.766393 24.792330 ( 0.0000, 0.0000, 0.0000) 42 O 1.926016 7.766248 24.801236 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000263 -0.025756 21.397051 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197981 1.493624 21.486309 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199752 0.023596 24.995358 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000046 1.519447 24.722653 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000381 3.084665 21.385309 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198066 4.654473 21.452397 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000271 6.203502 21.457136 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197955 7.808450 21.482484 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002631 7.812115 24.584777 ( 0.0000, 0.0000, 0.0000) 67 O 3.208350 0.002790 26.674267 ( 0.0000, 0.0000, 0.0000) 68 O 1.961417 1.573126 24.787059 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200549 6.246244 25.392638 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197537 3.189311 25.361287 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000594 4.323473 24.793220 ( 0.0000, 0.0000, 0.0000) 72 O 3.199943 3.005545 26.973249 ( 0.0000, 0.0000, 0.0000) 73 O 3.207875 6.482455 27.016647 ( 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 22:24:59 -1.86 +inf -536.718000 3 1 iter: 2 22:25:54 -1.48 -2.11 -605.939161 36 1 iter: 3 22:26:48 -2.08 -1.21 -548.828066 34 1 iter: 4 22:27:43 -1.96 -1.58 -535.950832 4 1 iter: 5 22:28:38 -2.76 -2.63 -535.884858 3 1 iter: 6 22:29:32 -3.24 -2.92 -535.867867 3 1 iter: 7 22:30:27 -3.52 -3.09 -535.876430 3 1 iter: 8 22:31:22 -4.10 -2.90 -535.885456 3 1 iter: 9 22:32:17 -3.85 -2.95 -535.862607 3 1 iter: 10 22:33:11 -3.93 -3.19 -535.857236 3 1 iter: 11 22:34:06 -4.18 -3.33 -535.877730 3 1 iter: 12 22:35:01 -4.45 -2.95 -535.858834 2 1 iter: 13 22:35:55 -4.57 -3.28 -535.856224 3 1 iter: 14 22:36:50 -4.81 -3.22 -535.854104 3 1 iter: 15 22:37:44 -4.83 -3.49 -535.855782 2 1 iter: 16 22:38:39 -4.70 -3.39 -535.850264 2 1 iter: 17 22:39:34 -5.11 -3.86 -535.850930 2 1 iter: 18 22:40:29 -5.22 -3.86 -535.849969 2 1 iter: 19 22:41:23 -5.57 -3.85 -535.849790 2 1 iter: 20 22:42:18 -5.83 -3.93 -535.849418 2 1 iter: 21 22:43:12 -6.13 -3.74 -535.851504 2 1 iter: 22 22:44:07 -6.24 -3.97 -535.850247 2 1 iter: 23 22:45:01 -6.08 -4.29 -535.850457 2 1 iter: 24 22:45:56 -6.41 -4.49 -535.850904 2 1 iter: 25 22:46:50 -6.62 -4.41 -535.850754 2 1 iter: 26 22:47:45 -6.97 -4.51 -535.850663 2 1 iter: 27 22:48:40 -7.38 -4.65 -535.850834 2 1 iter: 28 22:49:34 -7.29 -4.58 -535.850682 2 1 iter: 29 22:50:29 -7.20 -4.77 -535.850572 2 1 iter: 30 22:51:23 -7.44 -4.93 -535.850685 2 1 Converged after 30 iterations. Dipole moment: (-57.431554, -45.027047, -0.686358) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.632682 Potential: -591.009316 External: +0.000000 XC: -396.353607 Entropy (-ST): -1.607599 Local: +24.683355 -------------------------- Free energy: -536.654484 Extrapolated: -535.850685 Dipole-layer corrected work functions: 5.683913, 7.766263 eV Fermi level: -6.72509 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82170 0.48290 0 335 -6.70306 0.29677 0 336 -6.67987 0.25923 0 337 -6.65930 0.22748 1 334 -6.80197 0.45552 1 335 -6.74083 0.35952 1 336 -6.70759 0.30425 1 337 -6.69017 0.27572 No gap Forces in eV/Ang: 0 O -0.00003 0.00466 -0.30207 1 O -0.00018 0.00051 0.50763 2 O -0.45524 -0.00504 -0.66267 3 O 0.45523 -0.00500 -0.66272 4 O -0.00039 -0.00003 -0.00448 5 O -0.00062 0.04179 0.23789 6 O -0.00773 0.01896 -0.06073 7 O 0.00796 0.01902 -0.06027 8 O 0.00051 0.04314 -0.02925 9 O -0.00200 -0.00287 0.00478 10 O 0.00505 -0.00148 0.03298 11 O -0.00463 -0.00256 0.03237 12 O 0.00140 -0.03075 0.05850 13 O -0.04184 0.00888 0.01798 14 O 0.00003 -0.01313 -0.34953 15 O -0.00011 0.00265 0.55114 16 O -0.44873 -0.00312 -0.64937 17 O 0.44872 -0.00311 -0.64937 18 O 0.00083 -0.02343 0.02151 19 O -0.00114 -0.11978 0.18777 20 O -0.06305 -0.00544 -0.02287 21 O 0.06335 -0.00550 -0.02235 22 O 0.00497 0.01345 0.00493 23 O -0.00052 -0.03434 0.01118 24 O -0.00540 0.02386 0.02748 25 O 0.00456 0.02300 0.02911 26 O -0.00352 0.03354 0.06828 27 O 0.04825 -0.02809 0.01734 28 O 0.00016 -0.03861 -0.00080 29 O -0.00003 0.01051 -0.32064 30 O -0.00014 0.00514 0.54657 31 O -0.45821 0.00719 -0.65924 32 O 0.45816 0.00717 -0.65928 33 O 0.00018 -0.00095 0.02368 34 O -0.00048 0.08479 0.41499 35 O 0.00024 -0.03132 -0.07558 36 O 0.00007 -0.03137 -0.07491 37 O 0.00644 0.01329 -0.09765 38 O -0.00070 -0.00556 0.01655 39 O -0.01481 0.01147 0.02466 40 O 0.01470 0.01179 0.02526 41 O -0.00543 0.03633 0.01412 42 O -0.00657 0.03891 -0.02988 43 O -0.00006 0.00162 1.48219 44 O -0.00006 -0.01309 1.41107 45 O -0.00004 0.01792 1.41549 46 Ru -0.00005 0.00010 1.62616 47 Ru 0.00015 0.08919 -2.42214 48 Ru 0.00044 -0.01552 0.09669 49 Ru 0.00016 0.06107 -0.41017 50 Ru 0.00028 0.02047 -0.03867 51 Ru -0.00087 -0.01031 0.06477 52 Ru 0.00054 0.04672 -0.01678 53 Ru 0.00164 0.02650 0.00393 54 Ru -0.00004 -0.00520 1.63937 55 Ru 0.00017 -0.00568 -2.38750 56 Ru 0.00029 -0.13393 0.32484 57 Ru 0.00019 0.11994 -0.29951 58 Ru 0.00150 0.01063 -0.06412 59 Ru -0.00074 -0.01160 0.00642 60 Ru 0.00001 0.00148 1.62708 61 Ru 0.00018 -0.08719 -2.42562 62 Ru 0.00037 0.10482 0.30505 63 Ru -0.00002 -0.21107 -0.30686 64 Ru 0.00075 0.02987 0.00942 65 Ru -0.00004 0.01195 0.01459 66 Ru -0.00415 0.05240 0.11860 67 O -0.00741 -0.03325 -0.00604 68 O 0.04401 0.00337 0.00987 69 Ti -0.00954 -0.08648 -0.07376 70 Ti -0.00665 0.08240 -0.15656 71 Ti -0.01112 0.00126 -0.04395 72 O 0.00378 -0.02719 0.16758 73 O 0.03166 -0.07457 -0.02694 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197960 -0.010864 20.142781 ( 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 0.001232 -0.001722 23.381540 ( 0.0000, 0.0000, 0.0000) 9 O 3.197015 -0.013236 22.831774 ( 0.0000, 0.0000, 0.0000) 10 O 1.239933 1.531441 21.411373 ( 0.0000, 0.0000, 0.0000) 11 O 5.155947 1.531555 21.412206 ( 0.0000, 0.0000, 0.0000) 12 O -0.000240 -0.015900 25.754086 ( 0.0000, 0.0000, 0.0000) 13 O 4.434237 1.574311 24.777455 ( 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 3.198013 3.100497 20.174628 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.002428 3.056278 23.378549 ( 0.0000, 0.0000, 0.0000) 23 O 3.197494 3.092726 22.562910 ( 0.0000, 0.0000, 0.0000) 24 O 1.226061 4.647413 21.420124 ( 0.0000, 0.0000, 0.0000) 25 O 5.169951 4.647273 21.420890 ( 0.0000, 0.0000, 0.0000) 26 O 0.000195 2.975022 25.999212 ( 0.0000, 0.0000, 0.0000) 27 O 4.557855 4.769899 25.025664 ( 0.0000, 0.0000, 0.0000) 28 O 1.835396 4.772511 25.034161 ( 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 3.198024 6.210556 20.171928 ( 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 0.001776 6.283423 23.396722 ( 0.0000, 0.0000, 0.0000) 38 O 3.197676 6.217970 22.554114 ( 0.0000, 0.0000, 0.0000) 39 O 1.240907 7.763827 21.416463 ( 0.0000, 0.0000, 0.0000) 40 O 5.154818 7.763783 21.416733 ( 0.0000, 0.0000, 0.0000) 41 O 4.474100 7.769592 24.789118 ( 0.0000, 0.0000, 0.0000) 42 O 1.925828 7.769402 24.796718 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000242 -0.024333 21.394727 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197947 1.493360 21.486574 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199569 0.024120 24.993533 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000045 1.519789 24.722987 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000371 3.085031 21.381452 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198023 4.653957 21.452581 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000250 6.205460 21.457452 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197931 7.808846 21.482077 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002273 7.814036 24.586864 ( 0.0000, 0.0000, 0.0000) 67 O 3.207520 0.003023 26.672682 ( 0.0000, 0.0000, 0.0000) 68 O 1.961258 1.571815 24.781809 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200299 6.239681 25.374877 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197454 3.190819 25.344996 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000336 4.322673 24.786770 ( 0.0000, 0.0000, 0.0000) 72 O 3.199694 3.005672 26.960095 ( 0.0000, 0.0000, 0.0000) 73 O 3.208708 6.466689 27.000059 ( 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 22:53:28 -2.26 +inf -536.018607 4 1 iter: 2 22:54:23 -2.30 -2.53 -547.471005 4 1 iter: 3 22:55:18 -2.61 -1.58 -535.929280 4 1 iter: 4 22:56:12 -3.18 -2.72 -535.859536 3 1 iter: 5 22:57:07 -3.86 -3.10 -535.856034 3 1 iter: 6 22:58:02 -4.25 -3.31 -535.852817 2 1 iter: 7 22:58:57 -4.48 -3.37 -535.852454 3 1 iter: 8 22:59:52 -4.71 -3.16 -535.862495 3 1 iter: 9 23:00:47 -5.02 -3.25 -535.855318 3 1 iter: 10 23:01:41 -4.82 -3.55 -535.854533 2 1 iter: 11 23:02:36 -5.23 -3.71 -535.854971 2 1 iter: 12 23:03:30 -5.28 -3.62 -535.857186 2 1 iter: 13 23:04:25 -5.46 -3.50 -535.853238 2 1 iter: 14 23:05:19 -5.60 -3.92 -535.854506 2 1 iter: 15 23:06:14 -5.43 -3.82 -535.855454 2 1 iter: 16 23:07:08 -5.84 -3.67 -535.853998 1 1 iter: 17 23:08:03 -6.16 -3.98 -535.854372 2 1 iter: 18 23:08:58 -6.66 -3.86 -535.854393 2 1 iter: 19 23:09:52 -6.58 -3.89 -535.853267 2 1 iter: 20 23:10:47 -6.63 -4.18 -535.853484 2 1 iter: 21 23:11:42 -6.73 -4.17 -535.853464 2 1 iter: 22 23:12:36 -6.21 -4.20 -535.852067 2 1 iter: 23 23:13:31 -6.56 -3.94 -535.852920 2 1 iter: 24 23:14:26 -6.80 -4.44 -535.852903 2 1 iter: 25 23:15:20 -6.76 -4.46 -535.852712 2 1 iter: 26 23:16:15 -6.85 -4.46 -535.852859 2 1 iter: 27 23:17:10 -7.18 -4.65 -535.852964 2 1 iter: 28 23:18:04 -7.87 -4.95 -535.852976 2 1 Converged after 28 iterations. Dipole moment: (-57.390393, -45.234430, -0.685690) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.034273 Potential: -591.297935 External: +0.000000 XC: -396.447415 Entropy (-ST): -1.608015 Local: +24.662108 -------------------------- Free energy: -536.656983 Extrapolated: -535.852976 Dipole-layer corrected work functions: 5.684192, 7.764518 eV Fermi level: -6.72436 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82093 0.48284 0 335 -6.70275 0.29747 0 336 -6.67997 0.26055 0 337 -6.65920 0.22842 1 334 -6.80124 0.45551 1 335 -6.73994 0.35925 1 336 -6.70688 0.30428 1 337 -6.68924 0.27540 No gap Forces in eV/Ang: 0 O -0.00002 0.00539 -0.30307 1 O -0.00016 0.00016 0.50665 2 O -0.45577 -0.00505 -0.66201 3 O 0.45576 -0.00502 -0.66206 4 O -0.00015 0.00218 0.00003 5 O -0.00051 0.04736 0.22047 6 O -0.00804 0.01979 -0.06061 7 O 0.00824 0.01985 -0.06018 8 O 0.00185 0.02514 0.01536 9 O -0.00172 -0.00070 0.00674 10 O 0.01329 0.00590 0.01793 11 O -0.01267 0.00558 0.01800 12 O 0.00042 0.00195 0.03384 13 O -0.04934 0.02689 0.03121 14 O 0.00002 -0.01271 -0.35208 15 O -0.00011 0.00308 0.55108 16 O -0.44929 -0.00321 -0.64862 17 O 0.44928 -0.00319 -0.64863 18 O 0.00067 -0.01632 0.01447 19 O -0.00101 -0.11542 0.15523 20 O -0.06480 -0.00580 -0.02171 21 O 0.06508 -0.00587 -0.02124 22 O 0.00532 0.04951 0.07076 23 O -0.00034 -0.01998 0.00814 24 O 0.00057 0.01346 0.02065 25 O -0.00099 0.01309 0.02256 26 O -0.00406 0.05149 0.04200 27 O -0.00178 0.00052 0.02710 28 O -0.01442 -0.01876 0.01525 29 O -0.00002 0.01238 -0.32185 30 O -0.00012 0.00482 0.54656 31 O -0.45880 0.00734 -0.65855 32 O 0.45875 0.00733 -0.65859 33 O 0.00051 -0.00325 0.00959 34 O -0.00050 0.09078 0.41396 35 O -0.00015 -0.03233 -0.07574 36 O 0.00043 -0.03237 -0.07515 37 O 0.00287 -0.01952 -0.02663 38 O -0.00053 -0.00502 0.01474 39 O -0.00963 0.00123 0.01411 40 O 0.00938 0.00134 0.01455 41 O -0.00938 0.01257 0.00812 42 O 0.01501 0.01684 0.00411 43 O -0.00005 0.00166 1.48144 44 O -0.00006 -0.01258 1.40962 45 O -0.00003 0.01762 1.41427 46 Ru -0.00004 0.00004 1.62675 47 Ru 0.00014 0.08913 -2.42320 48 Ru 0.00039 -0.01524 0.09165 49 Ru 0.00011 0.05752 -0.42349 50 Ru 0.00016 0.00818 0.00682 51 Ru -0.00060 -0.01319 0.05513 52 Ru -0.00071 0.02379 0.00685 53 Ru 0.00159 0.00935 -0.02112 54 Ru -0.00004 -0.00526 1.64027 55 Ru 0.00015 -0.00608 -2.38751 56 Ru 0.00030 -0.13509 0.32979 57 Ru 0.00017 0.12643 -0.30765 58 Ru 0.00081 0.01685 -0.00290 59 Ru -0.00063 -0.00085 0.01475 60 Ru 0.00001 0.00163 1.62766 61 Ru 0.00016 -0.08664 -2.42659 62 Ru 0.00030 0.10443 0.31286 63 Ru -0.00003 -0.21898 -0.31449 64 Ru 0.00082 0.01157 -0.00918 65 Ru -0.00026 0.00601 0.01400 66 Ru -0.00388 0.06609 0.05768 67 O 0.00104 -0.02533 -0.01416 68 O 0.04732 0.02302 0.03236 69 Ti -0.00114 0.02290 -0.03580 70 Ti -0.00523 0.00669 0.05069 71 Ti -0.00387 -0.04849 -0.05353 72 O 0.00436 -0.00392 0.03402 73 O 0.01083 -0.00829 -0.02436 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197964 -0.010642 20.142972 ( 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 0.001300 -0.000758 23.381946 ( 0.0000, 0.0000, 0.0000) 9 O 3.196985 -0.013825 22.832298 ( 0.0000, 0.0000, 0.0000) 10 O 1.240121 1.531556 21.412118 ( 0.0000, 0.0000, 0.0000) 11 O 5.155773 1.531658 21.412972 ( 0.0000, 0.0000, 0.0000) 12 O -0.000234 -0.015034 25.754419 ( 0.0000, 0.0000, 0.0000) 13 O 4.433419 1.574934 24.778845 ( 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 3.198031 3.100512 20.174679 ( 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 0.002542 3.058038 23.379777 ( 0.0000, 0.0000, 0.0000) 23 O 3.197486 3.092854 22.562766 ( 0.0000, 0.0000, 0.0000) 24 O 1.226093 4.647388 21.420898 ( 0.0000, 0.0000, 0.0000) 25 O 5.169919 4.647247 21.421700 ( 0.0000, 0.0000, 0.0000) 26 O 0.000153 2.974548 26.000868 ( 0.0000, 0.0000, 0.0000) 27 O 4.558234 4.770324 25.028593 ( 0.0000, 0.0000, 0.0000) 28 O 1.834817 4.772758 25.037048 ( 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 3.198041 6.210455 20.171775 ( 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 0.001869 6.282594 23.396564 ( 0.0000, 0.0000, 0.0000) 38 O 3.197667 6.217947 22.554187 ( 0.0000, 0.0000, 0.0000) 39 O 1.240658 7.763307 21.416961 ( 0.0000, 0.0000, 0.0000) 40 O 5.155073 7.763265 21.417252 ( 0.0000, 0.0000, 0.0000) 41 O 4.474458 7.769427 24.789924 ( 0.0000, 0.0000, 0.0000) 42 O 1.925652 7.769314 24.797545 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000250 -0.024311 21.395106 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197943 1.493301 21.487492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199621 0.024445 24.993882 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000002 1.520617 24.723256 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000388 3.085157 21.381519 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198020 4.654064 21.452688 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000266 6.205199 21.457554 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197932 7.808867 21.482230 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002307 7.815083 24.587529 ( 0.0000, 0.0000, 0.0000) 67 O 3.207667 0.002025 26.672768 ( 0.0000, 0.0000, 0.0000) 68 O 1.962073 1.572350 24.783342 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200289 6.240715 25.376546 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197392 3.191162 25.347984 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000311 4.322124 24.787091 ( 0.0000, 0.0000, 0.0000) 72 O 3.199780 3.005518 26.962608 ( 0.0000, 0.0000, 0.0000) 73 O 3.208667 6.468214 27.001669 ( 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 23:20:08 -3.76 +inf -535.874487 2 1 iter: 2 23:21:03 -3.45 -3.07 -536.866344 3 1 iter: 3 23:21:58 -3.63 -2.08 -535.856925 3 1 iter: 4 23:22:52 -4.57 -3.72 -535.854891 3 1 iter: 5 23:23:47 -5.10 -3.91 -535.854724 2 1 iter: 6 23:24:42 -5.48 -4.08 -535.854623 2 1 iter: 7 23:25:36 -5.88 -4.06 -535.853927 2 1 iter: 8 23:26:31 -6.08 -4.29 -535.854102 2 1 iter: 9 23:27:25 -6.40 -4.35 -535.853893 2 1 iter: 10 23:28:20 -6.44 -4.52 -535.853511 2 1 iter: 11 23:29:14 -6.77 -4.32 -535.854067 2 1 iter: 12 23:30:09 -7.02 -4.56 -535.854218 2 1 iter: 13 23:31:04 -7.22 -4.37 -535.853827 2 1 iter: 14 23:31:59 -7.55 -4.77 -535.853766 2 1 Converged after 14 iterations. Dipole moment: (-57.407304, -45.290007, -0.686044) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.930626 Potential: -591.228837 External: +0.000000 XC: -396.422011 Entropy (-ST): -1.608287 Local: +24.670599 -------------------------- Free energy: -536.657910 Extrapolated: -535.853766 Dipole-layer corrected work functions: 5.684374, 7.765773 eV Fermi level: -6.72507 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82143 0.48256 0 335 -6.70337 0.29729 0 336 -6.68051 0.26026 0 337 -6.65993 0.22844 1 334 -6.80169 0.45513 1 335 -6.74060 0.35916 1 336 -6.70759 0.30428 1 337 -6.69064 0.27650 No gap Forces in eV/Ang: 0 O -0.00002 0.00587 -0.30310 1 O -0.00016 -0.00023 0.50734 2 O -0.45642 -0.00498 -0.66217 3 O 0.45640 -0.00495 -0.66222 4 O -0.00022 -0.00005 0.00370 5 O -0.00051 0.04746 0.22651 6 O -0.00814 0.02004 -0.06113 7 O 0.00834 0.02012 -0.06066 8 O 0.00090 0.01508 0.01695 9 O -0.00150 0.00111 0.01269 10 O 0.00859 0.00351 0.01708 11 O -0.00820 0.00323 0.01731 12 O 0.00035 0.00334 0.03393 13 O -0.02601 0.02775 0.02247 14 O 0.00003 -0.01330 -0.35178 15 O -0.00012 0.00317 0.55172 16 O -0.44991 -0.00321 -0.64879 17 O 0.44990 -0.00319 -0.64880 18 O 0.00059 -0.01682 0.01685 19 O -0.00104 -0.11538 0.15946 20 O -0.06467 -0.00600 -0.02201 21 O 0.06496 -0.00608 -0.02148 22 O 0.00350 0.02961 0.04100 23 O -0.00019 -0.01913 0.01467 24 O 0.00171 0.01162 0.01227 25 O -0.00165 0.01133 0.01470 26 O -0.00432 0.05289 0.02634 27 O 0.00590 -0.00350 0.02501 28 O -0.00828 -0.02024 0.00827 29 O -0.00002 0.01205 -0.32182 30 O -0.00013 0.00486 0.54683 31 O -0.45938 0.00725 -0.65872 32 O 0.45933 0.00724 -0.65876 33 O 0.00041 -0.00173 0.01339 34 O -0.00054 0.08816 0.41694 35 O -0.00028 -0.03215 -0.07567 36 O 0.00056 -0.03221 -0.07506 37 O 0.00263 0.00198 -0.00697 38 O -0.00042 -0.00458 0.01599 39 O -0.00426 0.00786 0.00871 40 O 0.00429 0.00785 0.00953 41 O -0.01085 0.01745 0.00502 42 O 0.01425 0.02155 -0.00348 43 O -0.00006 0.00163 1.48111 44 O -0.00006 -0.01260 1.40928 45 O -0.00003 0.01752 1.41390 46 Ru -0.00004 0.00001 1.62728 47 Ru 0.00014 0.08938 -2.42455 48 Ru 0.00040 -0.01395 0.09451 49 Ru 0.00012 0.05694 -0.42152 50 Ru 0.00003 0.00863 0.00143 51 Ru -0.00017 -0.01555 0.04161 52 Ru -0.00049 0.02304 -0.00096 53 Ru 0.00016 0.01113 -0.00830 54 Ru -0.00004 -0.00516 1.64082 55 Ru 0.00016 -0.00608 -2.38909 56 Ru 0.00032 -0.13526 0.33135 57 Ru 0.00018 0.12726 -0.30689 58 Ru 0.00026 0.01056 0.00200 59 Ru -0.00033 -0.00317 0.01368 60 Ru 0.00001 0.00154 1.62809 61 Ru 0.00016 -0.08673 -2.42775 62 Ru 0.00031 0.10409 0.31138 63 Ru -0.00002 -0.21846 -0.31344 64 Ru 0.00045 0.01424 -0.00419 65 Ru -0.00018 0.00415 0.01050 66 Ru -0.00266 0.04265 0.03348 67 O 0.00024 -0.02126 -0.00128 68 O 0.02496 0.02358 0.02307 69 Ti -0.00279 0.00366 -0.04198 70 Ti -0.00408 0.02271 0.02587 71 Ti -0.00560 -0.02072 -0.02269 72 O 0.00692 -0.00846 0.05453 73 O 0.00745 -0.00734 -0.02485 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru O Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197969 -0.010049 20.143759 ( 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 0.001922 23.382896 ( 0.0000, 0.0000, 0.0000) 9 O 3.196840 -0.015918 22.834740 ( 0.0000, 0.0000, 0.0000) 10 O 1.240455 1.531514 21.415026 ( 0.0000, 0.0000, 0.0000) 11 O 5.155476 1.531560 21.415928 ( 0.0000, 0.0000, 0.0000) 12 O -0.000172 -0.013299 25.756680 ( 0.0000, 0.0000, 0.0000) 13 O 4.431831 1.578068 24.782663 ( 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 3.198108 3.099939 20.176001 ( 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 0.003085 3.063665 23.383800 ( 0.0000, 0.0000, 0.0000) 23 O 3.197456 3.092749 22.563783 ( 0.0000, 0.0000, 0.0000) 24 O 1.225787 4.647462 21.423061 ( 0.0000, 0.0000, 0.0000) 25 O 5.170229 4.647316 21.424056 ( 0.0000, 0.0000, 0.0000) 26 O -0.000037 2.974871 26.006031 ( 0.0000, 0.0000, 0.0000) 27 O 4.558742 4.771299 25.036568 ( 0.0000, 0.0000, 0.0000) 28 O 1.833736 4.772332 25.044564 ( 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 3.198092 6.210266 20.172225 ( 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 0.002282 6.281732 23.398086 ( 0.0000, 0.0000, 0.0000) 38 O 3.197631 6.217640 22.554815 ( 0.0000, 0.0000, 0.0000) 39 O 1.240341 7.763196 21.418132 ( 0.0000, 0.0000, 0.0000) 40 O 5.155418 7.763164 21.418519 ( 0.0000, 0.0000, 0.0000) 41 O 4.475074 7.770938 24.792080 ( 0.0000, 0.0000, 0.0000) 42 O 1.925550 7.771012 24.799343 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000279 -0.023900 21.395299 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197937 1.492684 21.490455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199814 0.026730 24.994813 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000086 1.523402 24.725609 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000440 3.085298 21.381926 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198003 4.653854 21.453578 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000304 6.205388 21.458906 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197936 7.808999 21.483078 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002474 7.818279 24.589837 ( 0.0000, 0.0000, 0.0000) 67 O 3.208115 -0.002497 26.673552 ( 0.0000, 0.0000, 0.0000) 68 O 1.963498 1.575093 24.787520 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200088 6.241712 25.379771 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197145 3.192835 25.356977 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000023 4.322722 24.789488 ( 0.0000, 0.0000, 0.0000) 72 O 3.199963 3.004875 26.971198 ( 0.0000, 0.0000, 0.0000) 73 O 3.208710 6.471490 27.004944 ( 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 23:34:03 -2.82 +inf -535.887007 3 1 iter: 2 23:34:58 -3.12 -2.92 -537.482504 3 1 iter: 3 23:35:52 -3.36 -1.98 -535.866429 3 1 iter: 4 23:36:47 -4.18 -3.22 -535.855550 3 1 iter: 5 23:37:42 -4.72 -3.52 -535.855430 3 1 iter: 6 23:38:36 -4.87 -3.68 -535.856047 2 1 iter: 7 23:39:31 -5.19 -3.75 -535.855807 2 1 iter: 8 23:40:25 -5.45 -3.90 -535.855168 2 1 iter: 9 23:41:20 -5.55 -4.00 -535.858255 2 1 iter: 10 23:42:14 -5.67 -3.60 -535.854900 2 1 iter: 11 23:43:09 -5.76 -4.11 -535.854433 2 1 iter: 12 23:44:04 -6.17 -3.93 -535.854965 2 1 iter: 13 23:44:58 -6.60 -4.28 -535.855087 2 1 iter: 14 23:45:53 -6.98 -4.34 -535.854906 2 1 iter: 15 23:46:47 -6.66 -4.30 -535.855243 2 1 iter: 16 23:47:42 -6.96 -4.66 -535.855295 2 1 iter: 17 23:48:36 -6.94 -4.72 -535.855064 2 1 iter: 18 23:49:31 -6.99 -4.57 -535.855304 2 1 iter: 19 23:50:26 -7.39 -4.79 -535.855318 2 1 iter: 20 23:51:21 -7.62 -4.89 -535.855245 2 1 Converged after 20 iterations. Dipole moment: (-57.467198, -45.296936, -0.688086) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.230099 Potential: -590.678653 External: +0.000000 XC: -396.288416 Entropy (-ST): -1.608880 Local: +24.686164 -------------------------- Free energy: -536.659685 Extrapolated: -535.855245 Dipole-layer corrected work functions: 5.683956, 7.771551 eV Fermi level: -6.72775 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82447 0.48303 0 335 -6.70588 0.29703 0 336 -6.68311 0.26014 0 337 -6.66238 0.22810 1 334 -6.80376 0.45425 1 335 -6.74373 0.35990 1 336 -6.71066 0.30492 1 337 -6.69411 0.27778 No gap Forces in eV/Ang: 0 O -0.00002 0.00640 -0.30323 1 O -0.00017 -0.00129 0.50956 2 O -0.45596 -0.00505 -0.66175 3 O 0.45596 -0.00501 -0.66180 4 O -0.00035 -0.00350 0.00839 5 O -0.00052 0.05011 0.23238 6 O -0.00836 0.02059 -0.06115 7 O 0.00859 0.02071 -0.06059 8 O -0.00126 -0.00256 0.02580 9 O -0.00030 0.01173 0.01540 10 O 0.00692 0.00355 0.00641 11 O -0.00654 0.00379 0.00704 12 O -0.00040 0.02155 0.01965 13 O 0.01833 0.00988 -0.00263 14 O 0.00002 -0.01367 -0.35092 15 O -0.00017 0.00347 0.55428 16 O -0.44957 -0.00322 -0.64832 17 O 0.44955 -0.00320 -0.64833 18 O 0.00015 -0.01535 0.01237 19 O -0.00124 -0.11923 0.17100 20 O -0.06563 -0.00670 -0.02102 21 O 0.06598 -0.00680 -0.02038 22 O -0.00054 -0.01891 -0.03746 23 O -0.00020 -0.02073 0.00736 24 O 0.00456 0.00888 0.00253 25 O -0.00285 0.00893 0.00594 26 O -0.00594 0.03578 -0.01417 27 O 0.02046 -0.01368 0.00291 28 O 0.02311 -0.00606 -0.00626 29 O -0.00002 0.01129 -0.32081 30 O -0.00016 0.00524 0.54783 31 O -0.45886 0.00731 -0.65832 32 O 0.45881 0.00730 -0.65836 33 O 0.00040 -0.00197 0.01327 34 O -0.00080 0.08634 0.42818 35 O -0.00059 -0.03188 -0.07467 36 O 0.00089 -0.03196 -0.07404 37 O 0.00024 0.03431 0.00599 38 O -0.00024 0.00216 0.01173 39 O 0.00303 0.00956 0.00031 40 O -0.00264 0.00901 0.00167 41 O -0.00774 0.00725 0.00464 42 O 0.00579 0.01492 -0.01319 43 O -0.00006 0.00177 1.48234 44 O -0.00006 -0.01284 1.41073 45 O -0.00004 0.01744 1.41541 46 Ru -0.00005 -0.00004 1.62744 47 Ru 0.00014 0.08943 -2.42165 48 Ru 0.00042 -0.01008 0.10264 49 Ru 0.00009 0.05630 -0.41968 50 Ru 0.00003 0.00579 0.01469 51 Ru 0.00013 -0.01605 0.02289 52 Ru -0.00152 0.02245 0.02126 53 Ru -0.00135 0.01925 0.03158 54 Ru -0.00005 -0.00520 1.64073 55 Ru 0.00019 -0.00605 -2.38596 56 Ru 0.00051 -0.13754 0.34360 57 Ru 0.00018 0.13109 -0.30402 58 Ru -0.00031 0.01386 0.02491 59 Ru 0.00001 -0.00674 0.01729 60 Ru 0.00000 0.00156 1.62776 61 Ru 0.00017 -0.08650 -2.42431 62 Ru 0.00043 0.10326 0.31663 63 Ru -0.00001 -0.22079 -0.31145 64 Ru 0.00043 0.01038 0.00771 65 Ru -0.00032 -0.00505 0.01097 66 Ru -0.00275 0.02172 0.00328 67 O -0.00428 0.01492 -0.00267 68 O -0.01056 0.00358 -0.00304 69 Ti -0.00395 0.01317 -0.02868 70 Ti -0.00174 0.02314 -0.01895 71 Ti -0.00296 0.00773 0.01613 72 O 0.00372 -0.00465 0.06790 73 O -0.00094 -0.01959 -0.05267 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197958 -0.009793 20.144000 ( 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 0.001553 0.003546 23.383370 ( 0.0000, 0.0000, 0.0000) 9 O 3.196777 -0.016570 22.835475 ( 0.0000, 0.0000, 0.0000) 10 O 1.240771 1.531583 21.416119 ( 0.0000, 0.0000, 0.0000) 11 O 5.155173 1.531606 21.417023 ( 0.0000, 0.0000, 0.0000) 12 O -0.000135 -0.012211 25.758430 ( 0.0000, 0.0000, 0.0000) 13 O 4.431333 1.579192 24.783077 ( 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 3.198139 3.099395 20.177008 ( 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 0.003314 3.065166 23.384397 ( 0.0000, 0.0000, 0.0000) 23 O 3.197442 3.092075 22.564706 ( 0.0000, 0.0000, 0.0000) 24 O 1.225643 4.647855 21.424211 ( 0.0000, 0.0000, 0.0000) 25 O 5.170382 4.647709 21.425328 ( 0.0000, 0.0000, 0.0000) 26 O -0.000211 2.976066 26.007958 ( 0.0000, 0.0000, 0.0000) 27 O 4.558847 4.770725 25.035451 ( 0.0000, 0.0000, 0.0000) 28 O 1.833967 4.771008 25.042892 ( 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 6.210109 20.172830 ( 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 0.002430 6.282878 23.398176 ( 0.0000, 0.0000, 0.0000) 38 O 3.197610 6.217642 22.555472 ( 0.0000, 0.0000, 0.0000) 39 O 1.240228 7.763783 21.418491 ( 0.0000, 0.0000, 0.0000) 40 O 5.155539 7.763750 21.418932 ( 0.0000, 0.0000, 0.0000) 41 O 4.475056 7.772486 24.792164 ( 0.0000, 0.0000, 0.0000) 42 O 1.925657 7.772756 24.798820 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000287 -0.023310 21.395294 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197925 1.492141 21.492124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199828 0.028111 24.995212 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000115 1.525163 24.727105 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000456 3.085726 21.381932 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197983 4.653591 21.454308 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000324 6.206058 21.459677 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197924 7.809070 21.483476 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002419 7.820777 24.591466 ( 0.0000, 0.0000, 0.0000) 67 O 3.208055 -0.004337 26.673349 ( 0.0000, 0.0000, 0.0000) 68 O 1.964013 1.576004 24.787948 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199908 6.241065 25.375623 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196998 3.193686 25.356652 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000241 4.323028 24.789348 ( 0.0000, 0.0000, 0.0000) 72 O 3.199993 3.004699 26.971404 ( 0.0000, 0.0000, 0.0000) 73 O 3.208767 6.468118 27.000585 ( 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 23:53:25 -3.43 +inf -535.857953 3 1 iter: 2 23:54:20 -4.18 -3.64 -535.870351 3 1 iter: 3 23:55:14 -4.75 -2.87 -535.854531 3 1 iter: 4 23:56:09 -5.13 -3.65 -535.854674 3 1 iter: 5 23:57:04 -5.53 -3.57 -535.854893 3 1 iter: 6 23:57:59 -5.73 -3.89 -535.854533 2 1 iter: 7 23:58:53 -5.66 -3.76 -535.855583 2 1 iter: 8 23:59:48 -6.13 -4.25 -535.855355 2 1 iter: 9 00:00:43 -6.20 -4.18 -535.855827 2 1 iter: 10 00:01:37 -6.25 -4.37 -535.855963 2 1 iter: 11 00:02:32 -6.48 -4.38 -535.855670 2 1 iter: 12 00:03:27 -6.79 -4.54 -535.855602 2 1 iter: 13 00:04:21 -7.01 -4.49 -535.856023 2 1 iter: 14 00:05:16 -7.45 -4.42 -535.855851 2 1 Converged after 14 iterations. Dipole moment: (-57.476109, -45.437094, -0.688480) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.196860 Potential: -590.648276 External: +0.000000 XC: -396.283850 Entropy (-ST): -1.609020 Local: +24.683924 -------------------------- Free energy: -536.660361 Extrapolated: -535.855851 Dipole-layer corrected work functions: 5.683634, 7.772422 eV Fermi level: -6.72803 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82507 0.48347 0 335 -6.70623 0.29715 0 336 -6.68356 0.26042 0 337 -6.66290 0.22847 1 334 -6.80389 0.45403 1 335 -6.74429 0.36038 1 336 -6.71110 0.30519 1 337 -6.69447 0.27792 No gap Forces in eV/Ang: 0 O -0.00002 0.00709 -0.30337 1 O -0.00016 -0.00204 0.51036 2 O -0.45559 -0.00514 -0.66162 3 O 0.45558 -0.00511 -0.66168 4 O -0.00026 -0.00580 0.01240 5 O -0.00054 0.05326 0.23523 6 O -0.00826 0.02111 -0.06008 7 O 0.00849 0.02127 -0.05949 8 O -0.00275 -0.00623 0.03233 9 O 0.00096 0.01363 0.01898 10 O 0.00240 0.00353 0.00506 11 O -0.00212 0.00411 0.00626 12 O -0.00066 0.03552 0.01124 13 O 0.02911 0.00932 -0.00279 14 O 0.00003 -0.01388 -0.35092 15 O -0.00020 0.00362 0.55535 16 O -0.44919 -0.00316 -0.64817 17 O 0.44916 -0.00314 -0.64819 18 O -0.00005 -0.00918 0.00956 19 O -0.00137 -0.11848 0.17640 20 O -0.06618 -0.00730 -0.01852 21 O 0.06656 -0.00741 -0.01784 22 O -0.00310 -0.02888 -0.04124 23 O 0.00034 -0.01932 0.00352 24 O 0.00564 0.00606 -0.00069 25 O -0.00350 0.00628 0.00342 26 O -0.00612 0.02156 -0.02577 27 O 0.01556 -0.00651 0.00847 28 O 0.01814 0.00409 -0.00065 29 O -0.00001 0.01160 -0.32084 30 O -0.00017 0.00553 0.54820 31 O -0.45846 0.00736 -0.65819 32 O 0.45841 0.00735 -0.65824 33 O 0.00053 -0.00376 0.01257 34 O -0.00095 0.08697 0.43361 35 O -0.00080 -0.03208 -0.07287 36 O 0.00110 -0.03218 -0.07223 37 O -0.00063 0.03692 0.02326 38 O 0.00012 0.00467 0.00836 39 O 0.00661 0.00684 -0.00309 40 O -0.00627 0.00622 -0.00111 41 O 0.00039 0.00942 0.00152 42 O -0.00195 0.01789 -0.01068 43 O -0.00006 0.00170 1.48316 44 O -0.00006 -0.01291 1.41164 45 O -0.00004 0.01754 1.41628 46 Ru -0.00004 -0.00027 1.62697 47 Ru 0.00014 0.08929 -2.41984 48 Ru 0.00041 -0.00835 0.10760 49 Ru 0.00008 0.05572 -0.41844 50 Ru -0.00024 0.00391 0.02388 51 Ru 0.00071 -0.01399 0.00264 52 Ru -0.00092 0.01636 0.01012 53 Ru -0.00166 0.00969 0.03368 54 Ru -0.00005 -0.00528 1.64016 55 Ru 0.00021 -0.00599 -2.38380 56 Ru 0.00060 -0.13851 0.35447 57 Ru 0.00018 0.13280 -0.30161 58 Ru -0.00065 0.00679 0.03058 59 Ru 0.00073 -0.00646 0.01461 60 Ru -0.00000 0.00187 1.62711 61 Ru 0.00017 -0.08623 -2.42248 62 Ru 0.00049 0.10271 0.32420 63 Ru -0.00001 -0.22268 -0.31002 64 Ru 0.00030 0.00544 0.00551 65 Ru 0.00000 -0.00747 0.00918 66 Ru -0.00188 0.00223 -0.02041 67 O -0.00265 0.02927 0.02142 68 O -0.02075 0.00376 -0.00092 69 Ti -0.00302 0.02718 -0.03829 70 Ti 0.00058 0.01214 0.01516 71 Ti 0.00292 0.01274 0.02331 72 O 0.00336 -0.00169 0.04653 73 O 0.00458 -0.00229 -0.01832 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197944 -0.009512 20.144895 ( 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 0.001611 0.005720 23.384927 ( 0.0000, 0.0000, 0.0000) 9 O 3.196678 -0.017770 22.837827 ( 0.0000, 0.0000, 0.0000) 10 O 1.241213 1.531551 21.418358 ( 0.0000, 0.0000, 0.0000) 11 O 5.154765 1.531545 21.419304 ( 0.0000, 0.0000, 0.0000) 12 O -0.000083 -0.010085 25.761280 ( 0.0000, 0.0000, 0.0000) 13 O 4.431164 1.581990 24.784750 ( 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 3.198200 3.098324 20.178974 ( 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 0.003723 3.068099 23.385722 ( 0.0000, 0.0000, 0.0000) 23 O 3.197423 3.090885 22.566353 ( 0.0000, 0.0000, 0.0000) 24 O 1.225358 4.648357 21.425904 ( 0.0000, 0.0000, 0.0000) 25 O 5.170728 4.648214 21.427321 ( 0.0000, 0.0000, 0.0000) 26 O -0.000588 2.977596 26.010969 ( 0.0000, 0.0000, 0.0000) 27 O 4.559125 4.770284 25.037652 ( 0.0000, 0.0000, 0.0000) 28 O 1.834521 4.769475 25.044309 ( 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 3.198159 6.209819 20.174062 ( 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 0.002735 6.284776 23.399813 ( 0.0000, 0.0000, 0.0000) 38 O 3.197579 6.217558 22.556521 ( 0.0000, 0.0000, 0.0000) 39 O 1.240281 7.764881 21.419059 ( 0.0000, 0.0000, 0.0000) 40 O 5.155511 7.764839 21.419634 ( 0.0000, 0.0000, 0.0000) 41 O 4.475108 7.775214 24.793013 ( 0.0000, 0.0000, 0.0000) 42 O 1.925849 7.775912 24.798664 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000304 -0.022451 21.395847 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197929 1.491012 21.494887 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199903 0.031103 24.996363 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000128 1.528015 24.730740 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000481 3.086267 21.382901 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197973 4.652947 21.455870 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000364 6.207105 21.461164 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197915 7.808998 21.484629 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002409 7.824129 24.593737 ( 0.0000, 0.0000, 0.0000) 67 O 3.208124 -0.007355 26.674032 ( 0.0000, 0.0000, 0.0000) 68 O 1.964298 1.578294 24.789806 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199582 6.241423 25.372554 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196779 3.195274 25.360675 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000508 4.324531 24.790822 ( 0.0000, 0.0000, 0.0000) 72 O 3.200054 3.004307 26.976160 ( 0.0000, 0.0000, 0.0000) 73 O 3.209006 6.466355 26.997596 ( 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 00:07:21 -2.98 +inf -536.113393 3 1 iter: 2 00:08:16 -2.03 -2.36 -559.660746 3 1 iter: 3 00:09:11 -2.34 -1.42 -536.744644 4 1 iter: 4 00:10:05 -2.75 -2.19 -535.876611 3 1 iter: 5 00:11:00 -3.34 -3.14 -535.862436 3 1 iter: 6 00:11:54 -3.88 -3.29 -535.857023 3 1 iter: 7 00:12:49 -4.40 -3.63 -535.856990 2 1 iter: 8 00:13:43 -4.77 -3.70 -535.868159 3 1 iter: 9 00:14:38 -5.15 -3.22 -535.861197 2 1 iter: 10 00:15:33 -5.36 -3.48 -535.858501 2 1 iter: 11 00:16:28 -5.43 -3.67 -535.857410 2 1 iter: 12 00:17:22 -5.70 -3.86 -535.857188 2 1 iter: 13 00:18:17 -5.89 -3.87 -535.856036 2 1 iter: 14 00:19:12 -6.25 -4.13 -535.856119 2 1 iter: 15 00:20:06 -6.28 -4.18 -535.857138 2 1 iter: 16 00:21:00 -6.08 -3.94 -535.855400 2 1 iter: 17 00:21:55 -6.63 -4.28 -535.855555 2 1 iter: 18 00:22:49 -6.94 -4.38 -535.855903 2 1 iter: 19 00:23:44 -7.17 -4.48 -535.855677 2 1 iter: 20 00:24:39 -7.10 -4.53 -535.855696 2 1 iter: 21 00:25:33 -7.02 -4.65 -535.855993 2 1 iter: 22 00:26:28 -7.57 -4.77 -535.855913 2 1 Converged after 22 iterations. Dipole moment: (-57.495929, -45.668774, -0.688013) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.757920 Potential: -590.303248 External: +0.000000 XC: -396.201018 Entropy (-ST): -1.609954 Local: +24.695411 -------------------------- Free energy: -536.660890 Extrapolated: -535.855913 Dipole-layer corrected work functions: 5.683816, 7.771189 eV Fermi level: -6.72750 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82439 0.48326 0 335 -6.70589 0.29744 0 336 -6.68285 0.26012 0 337 -6.66301 0.22942 1 334 -6.80316 0.45374 1 335 -6.74375 0.36035 1 336 -6.71083 0.30560 1 337 -6.69438 0.27863 No gap Forces in eV/Ang: 0 O -0.00001 0.00754 -0.30354 1 O -0.00015 -0.00269 0.51310 2 O -0.45591 -0.00504 -0.66151 3 O 0.45591 -0.00501 -0.66157 4 O -0.00012 -0.00888 0.01203 5 O -0.00057 0.05678 0.24356 6 O -0.00874 0.02151 -0.06009 7 O 0.00897 0.02171 -0.05945 8 O -0.00498 -0.00369 0.02425 9 O 0.00280 0.02460 0.01041 10 O -0.00512 0.00612 -0.00392 11 O 0.00559 0.00738 -0.00327 12 O -0.00132 0.04087 -0.00578 13 O 0.02766 -0.00663 -0.01095 14 O 0.00002 -0.01378 -0.35072 15 O -0.00024 0.00419 0.55846 16 O -0.44962 -0.00320 -0.64804 17 O 0.44959 -0.00318 -0.64807 18 O -0.00091 -0.00134 -0.00637 19 O -0.00162 -0.11895 0.19094 20 O -0.06773 -0.00816 -0.01736 21 O 0.06817 -0.00828 -0.01660 22 O -0.00977 -0.05195 -0.03646 23 O 0.00023 -0.01327 -0.00126 24 O 0.00722 0.00350 -0.00134 25 O -0.00505 0.00462 0.00136 26 O -0.00535 0.00646 -0.03606 27 O 0.00903 0.00567 -0.00168 28 O 0.01633 0.02543 -0.00118 29 O -0.00001 0.01191 -0.32027 30 O -0.00020 0.00552 0.55023 31 O -0.45879 0.00735 -0.65815 32 O 0.45875 0.00734 -0.65821 33 O 0.00047 -0.00529 0.00645 34 O -0.00121 0.08747 0.44437 35 O -0.00165 -0.03225 -0.07188 36 O 0.00196 -0.03239 -0.07122 37 O -0.00187 0.02752 0.02316 38 O 0.00033 0.00443 0.00873 39 O 0.00673 -0.00008 -0.00395 40 O -0.00650 -0.00099 -0.00204 41 O 0.00470 0.00178 0.00206 42 O -0.00841 0.01095 -0.00590 43 O -0.00006 0.00187 1.48072 44 O -0.00006 -0.01273 1.40897 45 O -0.00004 0.01724 1.41376 46 Ru -0.00004 -0.00028 1.62820 47 Ru 0.00014 0.08941 -2.42077 48 Ru 0.00038 -0.00584 0.11602 49 Ru 0.00004 0.05579 -0.41692 50 Ru -0.00021 0.00180 0.03021 51 Ru 0.00063 -0.01150 -0.01454 52 Ru -0.00036 0.00570 0.00484 53 Ru -0.00054 0.00395 0.00174 54 Ru -0.00006 -0.00517 1.64119 55 Ru 0.00023 -0.00612 -2.38474 56 Ru 0.00074 -0.14091 0.36862 57 Ru 0.00019 0.13407 -0.29853 58 Ru -0.00027 0.00282 0.02523 59 Ru 0.00119 -0.00698 0.00526 60 Ru -0.00001 0.00176 1.62806 61 Ru 0.00018 -0.08605 -2.42315 62 Ru 0.00057 0.10157 0.33333 63 Ru -0.00003 -0.22540 -0.30790 64 Ru 0.00059 0.00139 0.00409 65 Ru 0.00004 -0.00596 0.00038 66 Ru -0.00202 0.00347 -0.03299 67 O -0.00553 0.05296 0.03478 68 O -0.01830 -0.00961 -0.00818 69 Ti 0.00199 0.03861 -0.03613 70 Ti 0.00393 -0.00233 0.03132 71 Ti 0.01043 0.00375 0.00757 72 O -0.00112 0.00702 0.00027 73 O 0.00511 0.00373 -0.00528 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197936 -0.009739 20.145069 ( 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 0.001502 0.005587 23.385481 ( 0.0000, 0.0000, 0.0000) 9 O 3.196724 -0.017065 22.837906 ( 0.0000, 0.0000, 0.0000) 10 O 1.241215 1.531691 21.418179 ( 0.0000, 0.0000, 0.0000) 11 O 5.154771 1.531709 21.419134 ( 0.0000, 0.0000, 0.0000) 12 O -0.000105 -0.009429 25.761513 ( 0.0000, 0.0000, 0.0000) 13 O 4.431731 1.581842 24.784102 ( 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 3.198184 3.098079 20.179086 ( 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 0.003556 3.066751 23.384718 ( 0.0000, 0.0000, 0.0000) 23 O 3.197429 3.090264 22.566505 ( 0.0000, 0.0000, 0.0000) 24 O 1.225502 4.648616 21.425814 ( 0.0000, 0.0000, 0.0000) 25 O 5.170629 4.648488 21.427305 ( 0.0000, 0.0000, 0.0000) 26 O -0.000739 2.978325 26.010070 ( 0.0000, 0.0000, 0.0000) 27 O 4.559213 4.769983 25.036094 ( 0.0000, 0.0000, 0.0000) 28 O 1.835148 4.769471 25.042565 ( 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 3.198167 6.209711 20.174419 ( 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 0.002683 6.285850 23.399912 ( 0.0000, 0.0000, 0.0000) 38 O 3.197583 6.217663 22.556838 ( 0.0000, 0.0000, 0.0000) 39 O 1.240425 7.765186 21.418910 ( 0.0000, 0.0000, 0.0000) 40 O 5.155369 7.765126 21.419523 ( 0.0000, 0.0000, 0.0000) 41 O 4.474968 7.775580 24.792682 ( 0.0000, 0.0000, 0.0000) 42 O 1.925873 7.776497 24.798010 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000297 -0.022251 21.396332 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197938 1.490639 21.494847 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199855 0.031402 24.996453 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000104 1.528096 24.730875 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000471 3.086509 21.383369 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197990 4.652736 21.456166 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000376 6.207422 21.461186 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197911 7.808892 21.484744 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002302 7.824386 24.593489 ( 0.0000, 0.0000, 0.0000) 67 O 3.207934 -0.006161 26.674418 ( 0.0000, 0.0000, 0.0000) 68 O 1.963938 1.578058 24.789143 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199568 6.241762 25.370048 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196816 3.195372 25.359748 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000367 4.324553 24.790238 ( 0.0000, 0.0000, 0.0000) 72 O 3.200059 3.004420 26.975281 ( 0.0000, 0.0000, 0.0000) 73 O 3.209211 6.464983 26.995614 ( 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 00:28:32 -4.05 +inf -535.856916 2 1 iter: 2 00:29:27 -3.68 -3.17 -536.489936 3 1 iter: 3 00:30:22 -3.86 -2.23 -535.856856 3 1 iter: 4 00:31:17 -4.69 -3.65 -535.856776 3 1 iter: 5 00:32:12 -5.24 -4.10 -535.856292 2 1 iter: 6 00:33:06 -5.70 -4.29 -535.856468 2 1 iter: 7 00:34:01 -6.00 -4.40 -535.856432 2 1 iter: 8 00:34:55 -6.25 -4.48 -535.856228 2 1 iter: 9 00:35:49 -6.62 -4.45 -535.857356 2 1 iter: 10 00:36:44 -6.80 -4.04 -535.856588 2 1 iter: 11 00:37:39 -6.90 -4.54 -535.856450 2 1 iter: 12 00:38:34 -7.07 -4.56 -535.856490 2 1 iter: 13 00:39:28 -7.20 -4.76 -535.856530 2 1 iter: 14 00:40:23 -7.48 -4.72 -535.856411 2 1 Converged after 14 iterations. Dipole moment: (-57.467750, -45.886286, -0.687976) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.843549 Potential: -590.368675 External: +0.000000 XC: -396.216810 Entropy (-ST): -1.609791 Local: +24.690421 -------------------------- Free energy: -536.661306 Extrapolated: -535.856411 Dipole-layer corrected work functions: 5.683813, 7.771073 eV Fermi level: -6.72744 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82436 0.48331 0 335 -6.70582 0.29743 0 336 -6.68282 0.26018 0 337 -6.66308 0.22961 1 334 -6.80328 0.45399 1 335 -6.74360 0.36021 1 336 -6.71077 0.30560 1 337 -6.69423 0.27848 No gap Forces in eV/Ang: 0 O -0.00001 0.00741 -0.30515 1 O -0.00014 -0.00267 0.51261 2 O -0.45606 -0.00500 -0.66161 3 O 0.45605 -0.00497 -0.66167 4 O 0.00008 -0.00715 0.00547 5 O -0.00066 0.05687 0.24614 6 O -0.00899 0.02116 -0.06097 7 O 0.00923 0.02136 -0.06040 8 O -0.00474 0.00229 0.00603 9 O 0.00294 0.01553 0.00671 10 O -0.00635 0.00266 -0.00277 11 O 0.00645 0.00328 -0.00284 12 O -0.00121 0.02783 -0.00208 13 O 0.00927 -0.00180 -0.00128 14 O 0.00001 -0.01359 -0.35257 15 O -0.00022 0.00433 0.55793 16 O -0.44971 -0.00311 -0.64815 17 O 0.44968 -0.00309 -0.64818 18 O -0.00065 0.00116 -0.00694 19 O -0.00167 -0.11693 0.19242 20 O -0.06788 -0.00815 -0.01807 21 O 0.06834 -0.00822 -0.01738 22 O -0.00545 -0.02907 -0.01302 23 O -0.00019 -0.01012 -0.00544 24 O 0.00323 -0.00013 0.00381 25 O -0.00152 0.00080 0.00600 26 O -0.00263 0.00408 -0.02551 27 O 0.00836 0.00883 0.00251 28 O 0.00231 0.02304 -0.00004 29 O -0.00002 0.01236 -0.32213 30 O -0.00020 0.00545 0.54989 31 O -0.45898 0.00724 -0.65824 32 O 0.45893 0.00723 -0.65829 33 O 0.00055 -0.00521 0.00374 34 O -0.00123 0.08844 0.44101 35 O -0.00179 -0.03253 -0.07274 36 O 0.00212 -0.03268 -0.07211 37 O -0.00072 0.00964 0.01237 38 O 0.00026 0.00223 0.00742 39 O 0.00400 0.00007 -0.00128 40 O -0.00399 -0.00073 -0.00006 41 O 0.00746 0.00660 0.00466 42 O -0.00959 0.01457 0.00106 43 O -0.00007 0.00169 1.48191 44 O -0.00007 -0.01249 1.41022 45 O -0.00003 0.01730 1.41494 46 Ru -0.00004 -0.00040 1.62793 47 Ru 0.00014 0.08941 -2.42047 48 Ru 0.00038 -0.00627 0.11564 49 Ru -0.00002 0.05613 -0.41685 50 Ru -0.00024 0.00032 0.01906 51 Ru 0.00024 -0.00364 -0.01699 52 Ru 0.00067 0.00026 0.01593 53 Ru 0.00196 0.00227 -0.00937 54 Ru -0.00005 -0.00505 1.64088 55 Ru 0.00022 -0.00617 -2.38467 56 Ru 0.00076 -0.14081 0.36717 57 Ru 0.00015 0.13273 -0.29928 58 Ru 0.00073 0.00492 0.00563 59 Ru 0.00097 -0.00687 -0.00007 60 Ru -0.00001 0.00177 1.62795 61 Ru 0.00018 -0.08607 -2.42312 62 Ru 0.00061 0.10127 0.33462 63 Ru -0.00008 -0.22499 -0.30829 64 Ru 0.00088 -0.00106 0.00211 65 Ru 0.00011 -0.00317 0.00014 66 Ru -0.00145 0.00864 -0.00870 67 O -0.00548 0.04689 0.01925 68 O -0.00713 -0.00058 -0.00023 69 Ti 0.00521 0.03441 -0.01214 70 Ti 0.00355 -0.00500 0.03386 71 Ti 0.01245 0.00326 -0.00746 72 O -0.00087 0.00830 0.00287 73 O 0.00517 0.00001 -0.02121 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti OTi O Ti O O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197924 -0.010135 20.145540 ( 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 0.001258 0.006089 23.386581 ( 0.0000, 0.0000, 0.0000) 9 O 3.196834 -0.015932 22.838548 ( 0.0000, 0.0000, 0.0000) 10 O 1.241178 1.532015 21.418465 ( 0.0000, 0.0000, 0.0000) 11 O 5.154827 1.532069 21.419436 ( 0.0000, 0.0000, 0.0000) 12 O -0.000158 -0.007335 25.762477 ( 0.0000, 0.0000, 0.0000) 13 O 4.432395 1.582092 24.783791 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198162 3.097552 20.179357 ( 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 0.003307 3.065077 23.383391 ( 0.0000, 0.0000, 0.0000) 23 O 3.197424 3.088881 22.566711 ( 0.0000, 0.0000, 0.0000) 24 O 1.225783 4.649118 21.426323 ( 0.0000, 0.0000, 0.0000) 25 O 5.170462 4.649029 21.428032 ( 0.0000, 0.0000, 0.0000) 26 O -0.001086 2.979849 26.009267 ( 0.0000, 0.0000, 0.0000) 27 O 4.559779 4.769837 25.034889 ( 0.0000, 0.0000, 0.0000) 28 O 1.836001 4.769845 25.040777 ( 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 3.198203 6.209373 20.175179 ( 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 0.002665 6.287623 23.400198 ( 0.0000, 0.0000, 0.0000) 38 O 3.197586 6.217856 22.557685 ( 0.0000, 0.0000, 0.0000) 39 O 1.240619 7.765582 21.418960 ( 0.0000, 0.0000, 0.0000) 40 O 5.155181 7.765474 21.419681 ( 0.0000, 0.0000, 0.0000) 41 O 4.475103 7.776609 24.792685 ( 0.0000, 0.0000, 0.0000) 42 O 1.925593 7.778128 24.797263 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000284 -0.021781 21.397445 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197953 1.489854 21.495123 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199819 0.032263 24.997307 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000144 1.528990 24.731320 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000488 3.087206 21.384124 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198030 4.652213 21.456806 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000427 6.207947 21.461576 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197905 7.808676 21.485085 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002097 7.825824 24.593639 ( 0.0000, 0.0000, 0.0000) 67 O 3.207552 -0.003936 26.675320 ( 0.0000, 0.0000, 0.0000) 68 O 1.963605 1.578138 24.788865 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199627 6.243083 25.365923 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196883 3.195990 25.360201 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.000062 4.324592 24.789187 ( 0.0000, 0.0000, 0.0000) 72 O 3.200133 3.004621 26.975690 ( 0.0000, 0.0000, 0.0000) 73 O 3.209686 6.462860 26.991656 ( 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 00:42:27 -3.56 +inf -535.858814 3 1 iter: 2 00:43:22 -4.28 -3.46 -535.868177 3 1 iter: 3 00:44:17 -4.66 -3.12 -535.861954 3 1 iter: 4 00:45:12 -5.03 -3.01 -535.856559 3 1 iter: 5 00:46:06 -5.50 -3.86 -535.856371 2 1 iter: 6 00:47:01 -5.59 -3.94 -535.857128 2 1 iter: 7 00:47:56 -5.86 -4.22 -535.857127 2 1 iter: 8 00:48:50 -6.12 -4.30 -535.857305 2 1 iter: 9 00:49:50 -6.32 -4.22 -535.856132 2 1 iter: 10 00:50:45 -6.30 -3.92 -535.857690 2 1 iter: 11 00:51:40 -6.40 -4.19 -535.857066 2 1 iter: 12 00:52:34 -6.64 -4.57 -535.857124 2 1 iter: 13 00:53:29 -6.93 -4.69 -535.857030 2 1 iter: 14 00:54:23 -7.29 -4.80 -535.857154 2 1 iter: 15 00:55:18 -7.55 -4.72 -535.856885 2 1 Converged after 15 iterations. Dipole moment: (-57.428077, -46.427740, -0.687102) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.925376 Potential: -590.431233 External: +0.000000 XC: -396.236123 Entropy (-ST): -1.609844 Local: +24.690017 -------------------------- Free energy: -536.661807 Extrapolated: -535.856885 Dipole-layer corrected work functions: 5.684577, 7.769184 eV Fermi level: -6.72688 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82334 0.48269 0 335 -6.70531 0.29752 0 336 -6.68203 0.25981 0 337 -6.66288 0.23016 1 334 -6.80285 0.45419 1 335 -6.74271 0.35966 1 336 -6.71007 0.30538 1 337 -6.69406 0.27911 No gap Forces in eV/Ang: 0 O 0.00000 0.00778 -0.30504 1 O -0.00012 -0.00265 0.51356 2 O -0.45619 -0.00492 -0.66218 3 O 0.45618 -0.00490 -0.66223 4 O 0.00029 -0.00582 -0.00382 5 O -0.00067 0.05728 0.25734 6 O -0.00912 0.02056 -0.06099 7 O 0.00937 0.02077 -0.06043 8 O -0.00343 0.01162 -0.01675 9 O 0.00324 0.00132 0.00109 10 O -0.00830 -0.00098 -0.00474 11 O 0.00814 -0.00057 -0.00584 12 O -0.00120 0.00738 -0.00444 13 O -0.01182 0.00565 0.00892 14 O 0.00000 -0.01371 -0.35286 15 O -0.00021 0.00441 0.55885 16 O -0.44979 -0.00307 -0.64882 17 O 0.44975 -0.00304 -0.64886 18 O -0.00031 0.00459 -0.00726 19 O -0.00165 -0.11296 0.20007 20 O -0.06787 -0.00834 -0.01790 21 O 0.06833 -0.00834 -0.01725 22 O -0.00065 -0.00155 0.02119 23 O -0.00018 0.00130 -0.00434 24 O -0.00141 -0.00450 0.00641 25 O 0.00214 -0.00398 0.00666 26 O 0.00194 -0.00433 -0.01283 27 O 0.00179 0.01331 0.00209 28 O -0.01370 0.01953 -0.00228 29 O -0.00001 0.01311 -0.32284 30 O -0.00022 0.00544 0.55142 31 O -0.45918 0.00717 -0.65886 32 O 0.45913 0.00717 -0.65892 33 O 0.00046 -0.00427 0.00081 34 O -0.00122 0.08818 0.44540 35 O -0.00207 -0.03291 -0.07254 36 O 0.00241 -0.03311 -0.07186 37 O 0.00086 -0.00545 0.00935 38 O 0.00038 -0.00450 0.00120 39 O 0.00034 0.00264 0.00190 40 O -0.00008 0.00176 0.00207 41 O 0.00608 0.01717 0.00427 42 O -0.00592 0.01943 0.00856 43 O -0.00007 0.00151 1.48005 44 O -0.00007 -0.01227 1.40824 45 O -0.00003 0.01747 1.41294 46 Ru -0.00003 -0.00048 1.62736 47 Ru 0.00015 0.08948 -2.42371 48 Ru 0.00033 -0.00720 0.11870 49 Ru -0.00010 0.05547 -0.41329 50 Ru -0.00047 -0.00479 0.00074 51 Ru 0.00016 0.00242 -0.01865 52 Ru 0.00187 0.00284 0.00958 53 Ru 0.00192 -0.00696 -0.03215 54 Ru -0.00005 -0.00497 1.64026 55 Ru 0.00022 -0.00638 -2.38831 56 Ru 0.00069 -0.14083 0.36970 57 Ru 0.00011 0.13129 -0.29715 58 Ru 0.00064 -0.00539 -0.01724 59 Ru 0.00125 -0.00180 -0.00430 60 Ru -0.00001 0.00181 1.62751 61 Ru 0.00019 -0.08595 -2.42667 62 Ru 0.00063 0.10062 0.34029 63 Ru -0.00013 -0.22396 -0.30506 64 Ru 0.00053 0.00221 -0.00449 65 Ru 0.00038 -0.00010 0.00091 66 Ru 0.00089 0.00733 0.00520 67 O -0.00661 0.03465 0.01521 68 O 0.00605 0.01227 0.00739 69 Ti 0.00791 0.01383 -0.01164 70 Ti 0.00614 -0.00207 0.02865 71 Ti 0.00912 0.01317 -0.01717 72 O -0.00220 0.00849 -0.00135 73 O 0.00130 0.00310 -0.00806 Writing to Ti-BCD1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.518 4.517 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 540.081 540.081 1.0% | Hamiltonian: 21.407 0.006 0.0% | Atomic: 2.815 0.033 0.0% | XC Correction: 2.782 2.782 0.0% | Calculate atomic Hamiltonians: 0.333 0.333 0.0% | Communicate: 8.982 8.982 0.0% | Hartree integrate/restrict: 0.195 0.195 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.715 2.132 0.0% | Communicate bwd 0: 0.644 0.644 0.0% | Communicate bwd 1: 0.743 0.743 0.0% | Communicate fwd 0: 0.635 0.635 0.0% | Communicate fwd 1: 0.758 0.758 0.0% | fft: 0.347 0.347 0.0% | fft2: 0.455 0.455 0.0% | XC 3D grid: 3.340 3.340 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 48.406 4.420 0.0% | LCAO eigensolver: 22.931 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.574 6.574 0.0% | Orbital Layouts: 16.255 16.255 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.081 0.081 0.0% | LCAO to grid: 17.385 17.385 0.0% | Set positions (LCAO WFS): 3.669 2.948 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.377 0.377 0.0% | mktci: 0.338 0.338 0.0% | Redistribute: 0.055 0.055 0.0% | SCF-cycle: 49883.067 28.888 0.1% | Davidson: 49024.775 8438.983 16.1% |-----| Apply hamiltonian: 1217.707 1217.707 2.3% || Subspace diag: 7095.428 0.542 0.0% | calc_h_matrix: 2886.774 1874.416 3.6% || Apply hamiltonian: 1012.358 1012.358 1.9% || diagonalize: 417.451 417.451 0.8% | rotate_psi: 3790.662 3790.662 7.2% |--| calc. matrices: 20030.440 13678.358 26.2% |---------| Apply hamiltonian: 6352.082 6352.082 12.1% |----| diagonalize: 4687.189 4687.189 9.0% |---| rotate_psi: 7555.028 7555.028 14.4% |-----| Density: 109.483 0.029 0.0% | Atomic density matrices: 10.915 10.915 0.0% | Mix: 4.206 4.206 0.0% | Multipole moments: 0.995 0.995 0.0% | Pseudo density: 93.338 93.316 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 505.976 0.129 0.0% | Atomic: 66.442 0.804 0.0% | XC Correction: 65.638 65.638 0.1% | Calculate atomic Hamiltonians: 7.979 7.979 0.0% | Communicate: 211.883 211.883 0.4% | Hartree integrate/restrict: 4.147 4.147 0.0% | Poisson: 135.844 50.859 0.1% | Communicate bwd 0: 15.255 15.255 0.0% | Communicate bwd 1: 17.448 17.448 0.0% | Communicate fwd 0: 15.089 15.089 0.0% | Communicate fwd 1: 18.178 18.178 0.0% | fft: 8.414 8.414 0.0% | fft2: 10.601 10.601 0.0% | XC 3D grid: 79.067 79.067 0.2% | vbar: 0.486 0.486 0.0% | Orthonormalize: 213.945 0.043 0.0% | calc_s_matrix: 37.684 37.684 0.1% | inverse-cholesky: 96.929 96.929 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 79.283 79.283 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1793.424 1793.424 3.4% || ------------------------------------------------------------------- Total: 52290.959 100.0% Memory usage: 501.44 MiB Date: Mon Jan 31 00:55:35 2022