___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node432.cluster Date: Wed Nov 24 17:18:55 2021 Arch: x86_64 Pid: 18136 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: -2962241.168588 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: 81.82 MiB Calculator: 230.53 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.02 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: 223.08 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 686 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ORu O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192193 3.108995 20.171937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 70 O 3.253471 6.209818 26.530273 ( 0.0000, 0.0000, 0.0000) 71 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 72 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 73 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.206120 6.217839 24.829748 ( 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 17:20:57 +0.44 +inf -671.070014 3 1 iter: 2 17:21:59 +1.71 -1.04 -1949.663186 35 1 iter: 3 17:23:01 +0.03 -0.64 -604.369142 39 1 iter: 4 17:24:02 +1.12 -1.09 -675.883796 37 1 iter: 5 17:25:04 +1.06 -1.06 -630.593850 4 1 iter: 6 17:26:05 +0.28 -1.13 -563.823697 37 1 iter: 7 17:27:07 -0.37 -1.31 -551.210816 37 1 iter: 8 17:28:09 -0.52 -1.36 -543.074337 37 1 iter: 9 17:29:10 -0.46 -1.40 -539.746925 33 1 iter: 10 17:30:12 -0.99 -1.47 -541.307689 3 1 iter: 11 17:31:14 -0.70 -1.46 -582.754128 34 1 iter: 12 17:32:15 -1.17 -1.24 -540.954736 36 1 iter: 13 17:33:17 -1.34 -1.49 -536.164383 36 1 iter: 14 17:34:18 -1.57 -1.60 -536.055559 3 1 iter: 15 17:35:20 -2.01 -1.63 -537.033119 3 1 iter: 16 17:36:22 -1.93 -1.62 -543.325129 4 1 iter: 17 17:37:23 -1.70 -1.52 -537.090250 4 1 iter: 18 17:38:25 -1.83 -1.77 -548.292286 35 1 iter: 19 17:39:27 -1.93 -1.56 -537.579119 37 1 iter: 20 17:40:28 -2.07 -1.80 -536.041638 37 1 iter: 21 17:41:30 -2.51 -2.06 -535.961643 3 1 iter: 22 17:42:31 -2.46 -2.04 -535.869128 3 1 iter: 23 17:43:33 -2.68 -2.13 -535.511776 3 1 iter: 24 17:44:34 -2.36 -2.23 -535.580745 3 1 iter: 25 17:45:36 -2.88 -2.25 -535.282901 3 1 iter: 26 17:46:37 -3.27 -2.43 -535.246507 3 1 iter: 27 17:47:39 -3.60 -2.52 -535.330575 3 1 iter: 28 17:48:40 -3.87 -2.41 -535.234737 3 1 iter: 29 17:49:42 -3.86 -2.60 -535.183786 3 1 iter: 30 17:50:44 -4.23 -2.76 -535.205617 2 1 iter: 31 17:51:45 -4.07 -2.72 -535.152972 3 1 iter: 32 17:52:47 -4.20 -2.78 -535.154164 3 1 iter: 33 17:53:49 -4.56 -3.00 -535.160274 3 1 iter: 34 17:54:51 -4.76 -2.98 -535.141961 2 1 iter: 35 17:55:53 -4.86 -3.14 -535.144421 2 1 iter: 36 17:56:55 -5.03 -3.29 -535.142959 2 1 iter: 37 17:57:56 -5.07 -3.34 -535.142531 2 1 iter: 38 17:58:58 -5.06 -3.50 -535.153377 3 1 iter: 39 18:00:00 -5.13 -3.34 -535.153737 3 1 iter: 40 18:01:01 -5.38 -3.35 -535.144583 2 1 iter: 41 18:02:03 -5.94 -3.72 -535.147448 2 1 iter: 42 18:03:05 -6.12 -3.86 -535.146314 2 1 iter: 43 18:04:06 -6.22 -3.97 -535.146842 2 1 iter: 44 18:05:08 -6.26 -4.03 -535.147629 2 1 iter: 45 18:06:10 -6.50 -3.98 -535.147369 2 1 iter: 46 18:07:12 -6.67 -4.04 -535.145675 2 1 iter: 47 18:08:14 -6.64 -4.01 -535.146924 2 1 iter: 48 18:09:15 -6.60 -4.24 -535.146044 2 1 iter: 49 18:10:17 -6.77 -4.24 -535.146167 2 1 iter: 50 18:11:19 -6.84 -4.48 -535.146064 2 1 iter: 51 18:12:21 -6.99 -4.41 -535.146131 2 1 iter: 52 18:13:23 -7.28 -4.52 -535.145804 2 1 iter: 53 18:14:25 -7.64 -4.58 -535.146223 2 1 Converged after 53 iterations. Dipole moment: (-79.774518, -61.330558, -0.556415) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +420.792137 Potential: -585.718561 External: +0.000000 XC: -393.707858 Entropy (-ST): -1.833187 Local: +24.404654 -------------------------- Free energy: -536.062816 Extrapolated: -535.146223 Dipole-layer corrected work functions: 5.683287, 7.371401 eV Fermi level: -6.52734 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.60317 0.45398 0 342 -6.51147 0.30693 0 343 -6.49122 0.27377 0 344 -6.44278 0.20023 1 341 -6.59241 0.43811 1 342 -6.56276 0.39175 1 343 -6.53115 0.33967 1 344 -6.48612 0.26558 No gap Forces in eV/Ang: 0 O -0.00109 -0.00922 -0.32125 1 O 0.00322 -0.00392 0.46042 2 O -0.44965 0.00000 -0.65330 3 O 0.45346 0.00000 -0.65619 4 O 0.02506 -0.02984 -0.11367 5 O -0.05406 -0.01540 0.37262 6 O -0.02696 -0.00016 -0.02831 7 O 0.02060 0.00011 -0.05390 8 O -0.30447 -0.13376 -0.14221 9 O 0.10683 -0.12922 -0.35462 10 O -0.02616 -0.00047 -0.06838 11 O -0.03460 0.00007 -0.02565 12 O -0.56180 -0.33585 0.05282 13 O 0.73480 -0.04237 0.11580 14 O -0.00100 0.00922 -0.32161 15 O 0.00312 0.00402 0.45963 16 O -0.45186 -0.00161 -0.65341 17 O 0.45365 -0.00437 -0.65385 18 O 0.02413 0.02955 -0.11171 19 O -0.05351 0.01663 0.37482 20 O -0.03908 -0.01557 -0.02380 21 O 0.03919 0.00043 -0.02258 22 O -0.34726 0.15421 -0.15941 23 O 0.13475 0.16474 -0.40849 24 O -0.02750 -0.00136 -0.03098 25 O 0.01585 0.00573 -0.04495 26 O -0.60777 0.37255 0.07082 27 O 0.80253 -0.78225 0.27564 28 O -0.58780 -0.68344 -0.13056 29 O 0.00079 0.00022 -0.33767 30 O -0.00866 -0.00014 0.51950 31 O -0.45195 0.00170 -0.65341 32 O 0.45352 0.00445 -0.65391 33 O -0.01682 0.00400 0.06497 34 O -0.06544 0.00098 0.31283 35 O -0.03865 0.01532 -0.02397 36 O 0.03845 -0.00050 -0.02284 37 O -0.07837 -0.00307 -0.01624 38 O 0.09692 0.00576 -1.97249 39 O -0.02797 0.00023 -0.03157 40 O 0.01606 -0.00699 -0.04252 41 O 0.04164 0.00588 -0.19441 42 O 0.74655 0.81847 0.27141 43 O -0.59680 0.68649 -0.13183 44 O 0.00518 0.00033 1.41848 45 O 0.00513 -0.00017 1.41832 46 O -0.00004 -0.00005 1.41617 47 Ru -0.00256 0.00056 1.63635 48 Ru -0.01442 0.00029 -2.37171 49 Ru 0.00100 0.00260 0.32401 50 Ru 0.01687 -0.00023 -0.35093 51 Ru 0.00410 0.02551 0.08368 52 Ru -0.00730 0.00620 0.22794 53 Ru -0.99328 -1.32441 0.31961 54 Ru 0.94124 0.08234 -0.56099 55 Ru -0.00249 -0.00060 1.63656 56 Ru -0.00394 0.00906 -2.37492 57 Ru 0.00112 -0.00338 0.32511 58 Ru 0.01208 -0.02248 -0.35717 59 Ru 0.00152 -0.02805 0.08612 60 Ru -0.00839 0.12189 0.31478 61 Ru -0.90205 1.62388 0.41437 62 Ru 0.29885 -0.49146 0.42240 63 Ru -0.00165 -0.00009 1.64183 64 Ru -0.00404 -0.00951 -2.37530 65 Ru 0.02932 0.00071 0.32536 66 Ru 0.01279 0.02239 -0.35746 67 Ru 0.07901 -0.00160 0.03330 68 Ru -0.01099 -0.13860 0.31405 69 Ru 0.30329 0.50085 0.43971 70 O 0.00030 -0.02215 -0.35167 71 O 0.83633 0.82260 0.69516 72 O 0.73505 -0.72104 0.55917 73 O -0.95706 -0.54158 -1.99459 74 Ti 0.13890 -0.02348 1.98458 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192581 -0.000699 20.170154 ( 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 0.063896 0.032050 23.375708 ( 0.0000, 0.0000, 0.0000) 9 O 3.184080 0.030176 22.713175 ( 0.0000, 0.0000, 0.0000) 10 O 1.243906 1.554309 21.387198 ( 0.0000, 0.0000, 0.0000) 11 O 5.147877 1.554345 21.421423 ( 0.0000, 0.0000, 0.0000) 12 O 0.125296 0.004410 25.783395 ( 0.0000, 0.0000, 0.0000) 13 O 4.471932 1.554425 24.594059 ( 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 3.192538 3.109417 20.170341 ( 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 0.063501 3.076545 23.375405 ( 0.0000, 0.0000, 0.0000) 23 O 3.184197 3.078916 22.711472 ( 0.0000, 0.0000, 0.0000) 24 O 1.235730 4.663051 21.408570 ( 0.0000, 0.0000, 0.0000) 25 O 5.144736 4.650738 21.431548 ( 0.0000, 0.0000, 0.0000) 26 O 0.126094 3.104546 25.786607 ( 0.0000, 0.0000, 0.0000) 27 O 4.462446 4.629542 24.596082 ( 0.0000, 0.0000, 0.0000) 28 O 1.989977 4.673183 24.612674 ( 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 3.203924 6.217505 20.182941 ( 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 0.011179 6.217942 23.364768 ( 0.0000, 0.0000, 0.0000) 38 O 3.194009 6.217110 22.682390 ( 0.0000, 0.0000, 0.0000) 39 O 1.235802 7.772087 21.408543 ( 0.0000, 0.0000, 0.0000) 40 O 5.144645 7.784334 21.431560 ( 0.0000, 0.0000, 0.0000) 41 O 0.003733 6.216991 25.811422 ( 0.0000, 0.0000, 0.0000) 42 O 4.460842 7.805389 24.597826 ( 0.0000, 0.0000, 0.0000) 43 O 1.990505 7.761406 24.615428 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000119 0.005333 21.424899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182246 1.554327 21.435860 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228780 -0.000891 24.765246 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044300 1.556229 24.729193 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000077 3.103408 21.424822 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184420 4.669796 21.453482 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229288 3.115275 24.766262 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.033127 4.665977 24.683598 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.010535 6.217540 21.416192 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184349 7.765038 21.453550 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.033226 7.768112 24.683473 ( 0.0000, 0.0000, 0.0000) 70 O 3.253475 6.209502 26.525249 ( 0.0000, 0.0000, 0.0000) 71 O 2.909442 2.835203 26.404705 ( 0.0000, 0.0000, 0.0000) 72 O 2.907507 0.275531 26.403048 ( 0.0000, 0.0000, 0.0000) 73 O 1.984702 1.575209 24.586045 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.208104 6.217503 24.858099 ( 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 18:16:44 -1.58 +inf -535.881610 3 1 iter: 2 18:17:46 -1.93 -2.29 -564.461169 3 1 iter: 3 18:18:48 -2.25 -1.41 -535.889732 3 1 iter: 4 18:19:50 -2.80 -2.30 -535.553275 4 1 iter: 5 18:20:52 -3.25 -2.69 -535.572391 3 1 iter: 6 18:21:53 -3.56 -2.80 -535.558112 3 1 iter: 7 18:22:55 -3.92 -2.77 -535.531383 3 1 iter: 8 18:23:57 -3.88 -2.85 -535.518920 3 1 iter: 9 18:24:59 -4.02 -3.19 -535.525758 2 1 iter: 10 18:26:01 -4.26 -3.20 -535.514756 2 1 iter: 11 18:27:02 -4.28 -3.16 -535.518661 2 1 iter: 12 18:28:04 -4.51 -3.50 -535.520205 2 1 iter: 13 18:29:06 -4.94 -3.50 -535.513238 3 1 iter: 14 18:30:07 -5.29 -3.36 -535.518127 2 1 iter: 15 18:31:09 -5.56 -3.77 -535.517760 3 1 iter: 16 18:32:11 -5.62 -3.59 -535.516141 2 1 iter: 17 18:33:12 -5.92 -3.79 -535.516739 2 1 iter: 18 18:34:14 -5.84 -3.98 -535.518543 2 1 iter: 19 18:35:15 -6.05 -3.88 -535.515841 2 1 iter: 20 18:36:17 -6.11 -3.95 -535.517909 2 1 iter: 21 18:37:19 -6.25 -4.11 -535.518288 2 1 iter: 22 18:38:21 -6.50 -3.90 -535.517327 2 1 iter: 23 18:39:22 -6.69 -4.24 -535.517704 2 1 iter: 24 18:40:24 -6.61 -4.17 -535.517841 2 1 iter: 25 18:41:26 -6.64 -4.16 -535.515746 2 1 iter: 26 18:42:27 -6.86 -4.13 -535.516966 2 1 iter: 27 18:43:29 -6.93 -4.49 -535.517185 2 1 iter: 28 18:44:31 -6.91 -4.27 -535.516344 2 1 iter: 29 18:45:32 -6.96 -4.24 -535.516476 2 1 iter: 30 18:46:34 -7.00 -4.38 -535.516557 2 1 iter: 31 18:47:36 -7.18 -4.42 -535.516214 2 1 iter: 32 18:48:37 -7.30 -4.34 -535.516847 2 1 iter: 33 18:49:39 -7.08 -4.39 -535.517603 2 1 iter: 34 18:50:40 -7.36 -4.23 -535.516787 2 1 iter: 35 18:51:42 -7.74 -4.72 -535.516860 2 1 Converged after 35 iterations. Dipole moment: (-80.135807, -59.752534, -0.542658) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +421.348506 Potential: -586.330030 External: +0.000000 XC: -394.029784 Entropy (-ST): -1.840339 Local: +24.414618 -------------------------- Free energy: -536.437030 Extrapolated: -535.516860 Dipole-layer corrected work functions: 5.683620, 7.329996 eV Fermi level: -6.50681 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.58052 0.45091 0 342 -6.47746 0.28476 0 343 -6.47015 0.27291 0 344 -6.41948 0.19638 1 341 -6.57185 0.43806 1 342 -6.53095 0.37338 1 343 -6.51078 0.33996 1 344 -6.46566 0.26570 No gap Forces in eV/Ang: 0 O -0.00133 -0.00777 -0.32304 1 O 0.00228 -0.00520 0.46682 2 O -0.44993 -0.00002 -0.65822 3 O 0.45315 -0.00002 -0.66054 4 O 0.02002 -0.01683 -0.09344 5 O -0.04970 -0.01005 0.38262 6 O -0.02308 -0.00015 -0.03508 7 O 0.01663 0.00012 -0.05925 8 O -0.24891 -0.16207 -0.11789 9 O 0.07333 -0.14770 -0.24977 10 O -0.02075 -0.00020 -0.03633 11 O -0.02308 -0.00111 -0.01943 12 O -0.49807 -0.19398 0.08684 13 O 0.25932 -0.00195 0.15527 14 O -0.00126 0.00805 -0.32320 15 O 0.00221 0.00534 0.46670 16 O -0.45156 -0.00257 -0.65758 17 O 0.45333 -0.00493 -0.65805 18 O 0.01948 0.01681 -0.09399 19 O -0.04922 0.01084 0.38512 20 O -0.03795 -0.01453 -0.02579 21 O 0.03773 0.00043 -0.02497 22 O -0.27880 0.17729 -0.13017 23 O 0.09527 0.17084 -0.26861 24 O -0.03810 -0.00683 -0.01925 25 O 0.04638 0.00507 -0.04188 26 O -0.51155 0.22767 0.12046 27 O 0.41618 -0.50920 0.25305 28 O -0.33585 -0.43643 -0.12561 29 O 0.00027 -0.00001 -0.33934 30 O -0.00868 -0.00019 0.52883 31 O -0.45164 0.00265 -0.65760 32 O 0.45315 0.00498 -0.65813 33 O -0.02700 0.00179 0.04827 34 O -0.06072 0.00082 0.31911 35 O -0.03740 0.01445 -0.02617 36 O 0.03697 -0.00045 -0.02553 37 O -0.04538 0.00229 -0.00112 38 O 0.08025 0.00338 -1.49156 39 O -0.03885 0.00564 -0.01980 40 O 0.04644 -0.00509 -0.03916 41 O 0.05309 0.00486 -0.20146 42 O 0.38302 0.55230 0.25479 43 O -0.34982 0.45608 -0.13691 44 O 0.00443 0.00076 1.41866 45 O 0.00436 -0.00070 1.41839 46 O 0.00024 -0.00003 1.41517 47 Ru -0.00241 0.00167 1.63284 48 Ru -0.01243 0.00052 -2.38036 49 Ru 0.00324 0.00611 0.34327 50 Ru 0.01790 -0.00039 -0.34745 51 Ru -0.03376 0.00536 0.01962 52 Ru 0.03674 0.00031 0.12825 53 Ru -0.55677 -0.61223 0.25494 54 Ru 0.47595 0.01666 -0.50336 55 Ru -0.00234 -0.00158 1.63284 56 Ru -0.00378 0.01107 -2.37928 57 Ru 0.00314 -0.00695 0.34371 58 Ru 0.01291 -0.02071 -0.35438 59 Ru -0.03549 -0.00671 0.01462 60 Ru 0.02168 -0.01909 0.10022 61 Ru -0.54172 0.67746 0.32394 62 Ru 0.13804 -0.36768 0.29626 63 Ru -0.00173 -0.00014 1.63854 64 Ru -0.00383 -0.01167 -2.37950 65 Ru 0.02893 0.00119 0.33546 66 Ru 0.01336 0.02077 -0.35449 67 Ru 0.03739 -0.00088 0.05575 68 Ru 0.02014 0.01560 0.10067 69 Ru 0.13205 0.38707 0.31129 70 O -0.02493 -0.02221 0.25464 71 O 0.74343 0.69581 0.43633 72 O 0.66304 -0.62348 0.40359 73 O -0.45079 -0.30278 -1.56496 74 Ti 0.19478 0.00379 1.19549 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193060 -0.001119 20.167923 ( 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 0.057950 0.028304 23.372896 ( 0.0000, 0.0000, 0.0000) 9 O 3.185865 0.026747 22.707113 ( 0.0000, 0.0000, 0.0000) 10 O 1.243409 1.554304 21.386284 ( 0.0000, 0.0000, 0.0000) 11 O 5.147313 1.554321 21.420955 ( 0.0000, 0.0000, 0.0000) 12 O 0.113490 -0.000415 25.785366 ( 0.0000, 0.0000, 0.0000) 13 O 4.478937 1.554300 24.597625 ( 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 3.193003 3.109836 20.168102 ( 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 0.056829 3.080659 23.372295 ( 0.0000, 0.0000, 0.0000) 23 O 3.186508 3.082912 22.704900 ( 0.0000, 0.0000, 0.0000) 24 O 1.234857 4.662902 21.408096 ( 0.0000, 0.0000, 0.0000) 25 O 5.145765 4.650858 21.430560 ( 0.0000, 0.0000, 0.0000) 26 O 0.113909 3.110167 25.789336 ( 0.0000, 0.0000, 0.0000) 27 O 4.472957 4.617069 24.602061 ( 0.0000, 0.0000, 0.0000) 28 O 1.981611 4.662467 24.609718 ( 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 3.203311 6.217551 20.184106 ( 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 0.010050 6.217985 23.364712 ( 0.0000, 0.0000, 0.0000) 38 O 3.195924 6.217194 22.646472 ( 0.0000, 0.0000, 0.0000) 39 O 1.234911 7.772209 21.408056 ( 0.0000, 0.0000, 0.0000) 40 O 5.145676 7.784211 21.430635 ( 0.0000, 0.0000, 0.0000) 41 O 0.004956 6.217107 25.806710 ( 0.0000, 0.0000, 0.0000) 42 O 4.470531 7.818860 24.603835 ( 0.0000, 0.0000, 0.0000) 43 O 1.981821 7.772550 24.612226 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000837 0.005498 21.425484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183022 1.554346 21.439062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214874 -0.016633 24.771351 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056366 1.556747 24.717275 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000838 3.103210 21.425303 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184870 4.669621 21.456249 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215882 3.133000 24.774036 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.036676 4.657112 24.690791 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.009577 6.217518 21.417456 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184761 7.765105 21.456326 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.036656 7.777412 24.691023 ( 0.0000, 0.0000, 0.0000) 70 O 3.252939 6.208981 26.530046 ( 0.0000, 0.0000, 0.0000) 71 O 2.927059 2.851769 26.415441 ( 0.0000, 0.0000, 0.0000) 72 O 2.923198 0.260718 26.412816 ( 0.0000, 0.0000, 0.0000) 73 O 1.973146 1.567644 24.548506 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.212564 6.217539 24.887670 ( 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 18:54:01 -1.57 +inf -536.208175 3 1 iter: 2 18:55:03 -1.89 -2.27 -567.550082 3 1 iter: 3 18:56:04 -2.19 -1.39 -536.101548 3 1 iter: 4 18:57:06 -2.81 -2.34 -535.820413 4 1 iter: 5 18:58:08 -3.29 -2.64 -535.821632 3 1 iter: 6 18:59:10 -3.62 -2.82 -535.809697 3 1 iter: 7 19:00:12 -3.92 -2.80 -535.782985 3 1 iter: 8 19:01:13 -3.85 -2.87 -535.777476 3 1 iter: 9 19:02:15 -4.03 -3.17 -535.771796 3 1 iter: 10 19:03:17 -4.26 -3.09 -535.775636 3 1 iter: 11 19:04:18 -4.23 -3.25 -535.774559 3 1 iter: 12 19:05:20 -4.41 -3.39 -535.772260 3 1 iter: 13 19:06:22 -4.82 -3.45 -535.770599 2 1 iter: 14 19:07:23 -5.27 -3.64 -535.776997 2 1 iter: 15 19:08:25 -5.76 -3.46 -535.769894 2 1 iter: 16 19:09:26 -5.70 -3.74 -535.769538 2 1 iter: 17 19:10:28 -5.57 -3.72 -535.771159 2 1 iter: 18 19:11:30 -5.73 -3.89 -535.771536 2 1 iter: 19 19:12:31 -5.85 -3.85 -535.770414 2 1 iter: 20 19:13:33 -5.82 -3.87 -535.773436 2 1 iter: 21 19:14:34 -6.13 -3.94 -535.773250 2 1 iter: 22 19:15:36 -6.15 -3.81 -535.770568 2 1 iter: 23 19:16:37 -6.36 -4.20 -535.771881 2 1 iter: 24 19:17:39 -6.67 -4.31 -535.771374 2 1 iter: 25 19:18:40 -6.74 -4.44 -535.771070 2 1 iter: 26 19:19:42 -6.69 -4.27 -535.770752 2 1 iter: 27 19:20:43 -6.74 -4.38 -535.771692 2 1 iter: 28 19:21:45 -6.81 -4.37 -535.770806 2 1 iter: 29 19:22:46 -7.44 -4.59 -535.771062 2 1 Converged after 29 iterations. Dipole moment: (-80.004355, -58.155035, -0.526104) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +422.592490 Potential: -587.386584 External: +0.000000 XC: -394.444697 Entropy (-ST): -1.849423 Local: +24.392440 -------------------------- Free energy: -536.695774 Extrapolated: -535.771062 Dipole-layer corrected work functions: 5.684302, 7.280458 eV Fermi level: -6.48238 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55226 0.44528 0 342 -6.44904 0.27827 0 343 -6.43988 0.26355 0 344 -6.39499 0.19629 1 341 -6.54756 0.43828 1 342 -6.48916 0.34463 1 343 -6.48569 0.33885 1 344 -6.44749 0.27576 No gap Forces in eV/Ang: 0 O -0.00160 -0.00617 -0.32364 1 O 0.00156 -0.00790 0.47170 2 O -0.45150 -0.00008 -0.65982 3 O 0.45409 -0.00007 -0.66167 4 O 0.01965 -0.00338 -0.07229 5 O -0.04748 -0.00306 0.38646 6 O -0.02011 -0.00015 -0.04408 7 O 0.01398 0.00009 -0.06684 8 O -0.18538 -0.17282 -0.08651 9 O 0.04835 -0.13878 -0.09644 10 O -0.01112 0.00016 -0.00085 11 O -0.01665 -0.00193 -0.01390 12 O -0.43421 -0.01276 0.12158 13 O -0.04689 0.01922 0.14587 14 O -0.00153 0.00652 -0.32369 15 O 0.00151 0.00807 0.47195 16 O -0.45229 -0.00285 -0.65778 17 O 0.45393 -0.00460 -0.65838 18 O 0.02002 0.00293 -0.07385 19 O -0.04690 0.00319 0.38781 20 O -0.03952 -0.01158 -0.02965 21 O 0.03900 0.00163 -0.02979 22 O -0.20271 0.17873 -0.09552 23 O 0.06441 0.14783 -0.08507 24 O -0.04549 -0.00914 -0.01182 25 O 0.06828 0.00978 -0.04405 26 O -0.44140 0.03558 0.14383 27 O 0.02929 -0.18884 0.24608 28 O -0.05283 -0.08675 -0.10551 29 O -0.00030 -0.00012 -0.34018 30 O -0.00819 -0.00026 0.53398 31 O -0.45233 0.00294 -0.65781 32 O 0.45376 0.00466 -0.65847 33 O -0.03247 0.00031 0.02064 34 O -0.05622 0.00059 0.32650 35 O -0.03884 0.01163 -0.03021 36 O 0.03824 -0.00160 -0.03061 37 O -0.02285 0.00744 0.03181 38 O 0.06507 -0.00006 -0.82046 39 O -0.04610 0.00827 -0.01171 40 O 0.06796 -0.00893 -0.04111 41 O 0.05429 0.00534 -0.21181 42 O 0.02932 0.21986 0.24767 43 O -0.04875 0.10698 -0.11547 44 O 0.00360 -0.00017 1.42079 45 O 0.00352 0.00006 1.42044 46 O 0.00084 0.00006 1.41315 47 Ru -0.00230 0.00129 1.63397 48 Ru -0.01019 0.00067 -2.39089 49 Ru 0.00429 0.01149 0.34636 50 Ru 0.01956 -0.00060 -0.34833 51 Ru -0.04264 -0.00858 -0.04958 52 Ru 0.05597 -0.00013 0.01694 53 Ru -0.09403 0.03297 0.12235 54 Ru -0.03791 -0.00725 -0.37388 55 Ru -0.00225 -0.00118 1.63384 56 Ru -0.00373 0.01649 -2.38521 57 Ru 0.00407 -0.01237 0.34634 58 Ru 0.01413 -0.01313 -0.35464 59 Ru -0.04515 0.00887 -0.05673 60 Ru 0.03949 -0.17327 -0.14861 61 Ru -0.10282 -0.09102 0.12125 62 Ru -0.02025 -0.21878 0.15274 63 Ru -0.00185 -0.00009 1.63977 64 Ru -0.00378 -0.01719 -2.38550 65 Ru 0.02679 0.00177 0.33708 66 Ru 0.01435 0.01353 -0.35440 67 Ru 0.00903 0.00037 0.07708 68 Ru 0.03824 0.17772 -0.14724 69 Ru -0.02994 0.23268 0.15826 70 O -0.01809 -0.02459 0.74789 71 O 0.55553 0.56264 0.37934 72 O 0.51735 -0.52530 0.36572 73 O -0.04633 -0.13230 -1.07411 74 Ti 0.21298 0.01678 0.36573 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193675 -0.001401 20.165461 ( 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 0.051531 0.023303 23.369889 ( 0.0000, 0.0000, 0.0000) 9 O 3.187692 0.022543 22.702311 ( 0.0000, 0.0000, 0.0000) 10 O 1.242959 1.554304 21.385791 ( 0.0000, 0.0000, 0.0000) 11 O 5.146705 1.554275 21.420459 ( 0.0000, 0.0000, 0.0000) 12 O 0.099537 -0.003104 25.788565 ( 0.0000, 0.0000, 0.0000) 13 O 4.482283 1.554523 24.601970 ( 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 3.193619 3.110108 20.165612 ( 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 0.049717 3.085948 23.368967 ( 0.0000, 0.0000, 0.0000) 23 O 3.188899 3.087573 22.700015 ( 0.0000, 0.0000, 0.0000) 24 O 1.233597 4.662669 21.407623 ( 0.0000, 0.0000, 0.0000) 25 O 5.147496 4.651109 21.429242 ( 0.0000, 0.0000, 0.0000) 26 O 0.099557 3.113662 25.793260 ( 0.0000, 0.0000, 0.0000) 27 O 4.479067 4.607220 24.609631 ( 0.0000, 0.0000, 0.0000) 28 O 1.976307 4.655503 24.606321 ( 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 3.202423 6.217583 20.185061 ( 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 0.009019 6.218139 23.365292 ( 0.0000, 0.0000, 0.0000) 38 O 3.198096 6.217235 22.613365 ( 0.0000, 0.0000, 0.0000) 39 O 1.233633 7.772413 21.407580 ( 0.0000, 0.0000, 0.0000) 40 O 5.147401 7.783973 21.429403 ( 0.0000, 0.0000, 0.0000) 41 O 0.006539 6.217267 25.800452 ( 0.0000, 0.0000, 0.0000) 42 O 4.476231 7.829738 24.611433 ( 0.0000, 0.0000, 0.0000) 43 O 1.976481 7.780057 24.608552 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001896 0.005451 21.424905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184359 1.554368 21.441034 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205882 -0.024604 24.776583 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.061989 1.557005 24.704516 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001968 3.103245 21.424558 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185775 4.666433 21.455005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207140 3.141294 24.780018 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.038214 4.648596 24.697272 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008873 6.217514 21.419487 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185621 7.768301 21.455110 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.037976 7.786364 24.697772 ( 0.0000, 0.0000, 0.0000) 70 O 3.252419 6.208264 26.545513 ( 0.0000, 0.0000, 0.0000) 71 O 2.945999 2.870508 26.428389 ( 0.0000, 0.0000, 0.0000) 72 O 2.940494 0.243556 26.424786 ( 0.0000, 0.0000, 0.0000) 73 O 1.965910 1.561101 24.509714 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.218601 6.217817 24.909760 ( 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 19:25:01 -1.74 +inf -536.257480 4 1 iter: 2 19:26:03 -2.17 -2.31 -542.860786 4 1 iter: 3 19:27:05 -2.34 -1.66 -539.142864 3 1 iter: 4 19:28:06 -2.75 -1.93 -536.027580 4 1 iter: 5 19:29:08 -3.56 -2.51 -535.965387 3 1 iter: 6 19:30:10 -3.95 -2.86 -535.964703 3 1 iter: 7 19:31:12 -4.28 -2.81 -535.955545 2 1 iter: 8 19:32:13 -3.99 -2.89 -535.925581 2 1 iter: 9 19:33:15 -4.32 -2.80 -535.913214 3 1 iter: 10 19:34:17 -4.82 -2.89 -535.915280 3 1 iter: 11 19:35:18 -4.37 -3.21 -535.914351 3 1 iter: 12 19:36:20 -4.26 -3.35 -535.911092 3 1 iter: 13 19:37:22 -4.43 -2.99 -535.911822 2 1 iter: 14 19:38:24 -4.92 -3.63 -535.911458 2 1 iter: 15 19:39:25 -5.17 -3.75 -535.907767 2 1 iter: 16 19:40:27 -5.65 -3.54 -535.911055 3 1 iter: 17 19:41:29 -5.99 -3.56 -535.909721 2 1 iter: 18 19:42:31 -6.05 -3.81 -535.911269 2 1 iter: 19 19:43:32 -5.80 -4.02 -535.909170 2 1 iter: 20 19:44:34 -5.70 -3.74 -535.912065 2 1 iter: 21 19:45:36 -6.20 -4.10 -535.912164 2 1 iter: 22 19:46:37 -6.27 -4.03 -535.911299 2 1 iter: 23 19:47:39 -6.47 -4.08 -535.910844 2 1 iter: 24 19:48:41 -6.57 -4.33 -535.911845 2 1 iter: 25 19:49:43 -6.59 -4.38 -535.911296 2 1 iter: 26 19:50:44 -6.88 -4.73 -535.911328 2 1 iter: 27 19:51:46 -6.99 -4.79 -535.912139 2 1 iter: 28 19:52:48 -7.09 -4.26 -535.911504 2 1 iter: 29 19:53:49 -7.54 -4.80 -535.911270 2 1 Converged after 29 iterations. Dipole moment: (-79.169797, -57.054871, -0.519733) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +422.785579 Potential: -587.597357 External: +0.000000 XC: -394.546636 Entropy (-ST): -1.854929 Local: +24.374609 -------------------------- Free energy: -536.838734 Extrapolated: -535.911270 Dipole-layer corrected work functions: 5.683547, 7.260372 eV Fermi level: -6.47196 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.53769 0.43911 0 342 -6.43988 0.28032 0 343 -6.42792 0.26111 0 344 -6.38454 0.19625 1 341 -6.53662 0.43750 1 342 -6.47772 0.34293 1 343 -6.46111 0.31527 1 344 -6.45025 0.29729 No gap Forces in eV/Ang: 0 O -0.00172 -0.00438 -0.32291 1 O 0.00114 -0.00865 0.47596 2 O -0.45178 -0.00011 -0.66007 3 O 0.45368 -0.00010 -0.66162 4 O 0.02205 0.00768 -0.06574 5 O -0.04623 0.00425 0.38280 6 O -0.01581 -0.00011 -0.04933 7 O 0.01020 0.00008 -0.07024 8 O -0.17540 -0.20164 -0.07472 9 O 0.05498 -0.12796 0.00375 10 O 0.00576 0.00087 0.02217 11 O -0.02003 -0.00240 -0.01331 12 O -0.27257 0.13546 0.15798 13 O -0.22358 0.02543 0.10583 14 O -0.00167 0.00469 -0.32298 15 O 0.00112 0.00884 0.47623 16 O -0.45179 -0.00373 -0.65658 17 O 0.45324 -0.00494 -0.65732 18 O 0.02319 -0.00835 -0.06813 19 O -0.04551 -0.00478 0.38262 20 O -0.04080 -0.00812 -0.02929 21 O 0.04020 0.00289 -0.03042 22 O -0.18447 0.20045 -0.08205 23 O 0.06230 0.13052 0.01959 24 O -0.04321 -0.01142 -0.01138 25 O 0.07421 0.01403 -0.05214 26 O -0.27593 -0.13097 0.16394 27 O -0.23586 0.04889 0.22243 28 O 0.10026 0.12305 -0.07848 29 O -0.00071 -0.00017 -0.33797 30 O -0.00739 -0.00033 0.53745 31 O -0.45178 0.00381 -0.65662 32 O 0.45312 0.00500 -0.65741 33 O -0.03280 -0.00025 -0.03800 34 O -0.05221 0.00046 0.33426 35 O -0.04010 0.00824 -0.02993 36 O 0.03948 -0.00284 -0.03137 37 O -0.01612 0.01042 0.04944 38 O 0.04415 0.00019 -0.36725 39 O -0.04372 0.01107 -0.01094 40 O 0.07390 -0.01206 -0.04917 41 O 0.04604 0.00562 -0.22919 42 O -0.21383 -0.03101 0.23321 43 O 0.10312 -0.10140 -0.09014 44 O 0.00293 0.00078 1.42750 45 O 0.00286 -0.00097 1.42713 46 O 0.00144 0.00010 1.41517 47 Ru -0.00221 0.00238 1.63546 48 Ru -0.00815 0.00073 -2.39214 49 Ru 0.00444 0.01885 0.33218 50 Ru 0.02095 -0.00084 -0.34985 51 Ru -0.03054 -0.01316 -0.09200 52 Ru 0.04858 0.00058 -0.05033 53 Ru 0.17948 0.39579 0.09094 54 Ru -0.36974 -0.01396 -0.23654 55 Ru -0.00218 -0.00227 1.63529 56 Ru -0.00369 0.02112 -2.37880 57 Ru 0.00412 -0.01969 0.33193 58 Ru 0.01475 -0.00311 -0.35258 59 Ru -0.03311 0.01460 -0.09912 60 Ru 0.04439 -0.22367 -0.28601 61 Ru 0.16338 -0.49386 0.06538 62 Ru -0.10570 -0.10053 0.03055 63 Ru -0.00184 -0.00006 1.64043 64 Ru -0.00377 -0.02183 -2.37916 65 Ru 0.02338 0.00210 0.33681 66 Ru 0.01486 0.00385 -0.35186 67 Ru -0.00270 0.00115 0.09317 68 Ru 0.04366 0.23207 -0.28361 69 Ru -0.11208 0.10384 0.02657 70 O -0.01944 -0.01832 0.74683 71 O 0.44910 0.40243 0.20489 72 O 0.43906 -0.40459 0.21117 73 O 0.26633 0.00438 -0.62697 74 Ti 0.20168 0.01596 0.15366 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194524 -0.001501 20.162453 ( 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 0.043553 0.016179 23.366311 ( 0.0000, 0.0000, 0.0000) 9 O 3.190158 0.017354 22.698575 ( 0.0000, 0.0000, 0.0000) 10 O 1.242762 1.554321 21.385722 ( 0.0000, 0.0000, 0.0000) 11 O 5.145855 1.554204 21.419839 ( 0.0000, 0.0000, 0.0000) 12 O 0.085077 -0.003009 25.793569 ( 0.0000, 0.0000, 0.0000) 13 O 4.482249 1.554981 24.606700 ( 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 3.194488 3.110188 20.162549 ( 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 0.041043 3.093273 23.365014 ( 0.0000, 0.0000, 0.0000) 23 O 3.191896 3.093186 22.696325 ( 0.0000, 0.0000, 0.0000) 24 O 1.232000 4.662314 21.407033 ( 0.0000, 0.0000, 0.0000) 25 O 5.149908 4.651537 21.427352 ( 0.0000, 0.0000, 0.0000) 26 O 0.084668 3.114190 25.798821 ( 0.0000, 0.0000, 0.0000) 27 O 4.480481 4.600249 24.618926 ( 0.0000, 0.0000, 0.0000) 28 O 1.973315 4.651743 24.602548 ( 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 3.201256 6.217610 20.184970 ( 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 0.007868 6.218413 23.366496 ( 0.0000, 0.0000, 0.0000) 38 O 3.200430 6.217286 22.581647 ( 0.0000, 0.0000, 0.0000) 39 O 1.232014 7.772742 21.406994 ( 0.0000, 0.0000, 0.0000) 40 O 5.149806 7.783586 21.427624 ( 0.0000, 0.0000, 0.0000) 41 O 0.008411 6.217482 25.791940 ( 0.0000, 0.0000, 0.0000) 42 O 4.477660 7.837728 24.620960 ( 0.0000, 0.0000, 0.0000) 43 O 1.973458 7.784548 24.604390 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003014 0.005265 21.423098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185960 1.554413 21.441911 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201068 -0.025832 24.782401 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.061062 1.557162 24.691232 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003182 3.103444 21.422532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187085 4.660899 21.449915 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202463 3.141872 24.786128 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.038047 4.640420 24.702738 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008265 6.217529 21.422511 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186885 7.773943 21.450080 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.037593 7.794861 24.703359 ( 0.0000, 0.0000, 0.0000) 70 O 3.251740 6.207463 26.566468 ( 0.0000, 0.0000, 0.0000) 71 O 2.967846 2.891067 26.441350 ( 0.0000, 0.0000, 0.0000) 72 O 2.960911 0.224115 26.436920 ( 0.0000, 0.0000, 0.0000) 73 O 1.964064 1.555891 24.470097 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.226205 6.218180 24.932168 ( 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 19:56:03 -1.75 +inf -537.005465 4 1 iter: 2 19:57:05 -1.42 -2.07 -627.815571 4 1 iter: 3 19:58:07 -1.83 -1.19 -544.163778 36 1 iter: 4 19:59:09 -1.72 -1.71 -537.126461 3 1 iter: 5 20:00:10 -2.56 -2.03 -536.190496 4 1 iter: 6 20:01:12 -3.26 -2.49 -536.209850 3 1 iter: 7 20:02:13 -3.44 -2.54 -536.243709 3 1 iter: 8 20:03:15 -3.83 -2.44 -536.100332 3 1 iter: 9 20:04:17 -3.82 -2.75 -536.032458 2 1 iter: 10 20:05:18 -3.96 -3.08 -536.020160 2 1 iter: 11 20:06:20 -4.14 -3.22 -536.010064 2 1 iter: 12 20:07:22 -4.30 -3.30 -536.035523 3 1 iter: 13 20:08:23 -4.47 -3.09 -536.020296 3 1 iter: 14 20:09:25 -4.58 -3.25 -536.007585 2 1 iter: 15 20:10:27 -4.84 -3.36 -536.009659 2 1 iter: 16 20:11:28 -5.01 -3.68 -536.010202 2 1 iter: 17 20:12:30 -5.34 -3.79 -536.007470 2 1 iter: 18 20:13:32 -5.67 -3.56 -536.011972 3 1 iter: 19 20:14:33 -5.80 -3.59 -536.008832 3 1 iter: 20 20:15:35 -5.86 -3.79 -536.007913 2 1 iter: 21 20:16:36 -5.66 -3.65 -536.008795 2 1 iter: 22 20:17:38 -5.50 -3.80 -536.011172 2 1 iter: 23 20:18:40 -5.82 -4.14 -536.010180 2 1 iter: 24 20:19:42 -5.97 -4.19 -536.012246 2 1 iter: 25 20:20:43 -6.28 -4.12 -536.011397 2 1 iter: 26 20:21:45 -6.57 -4.07 -536.011275 2 1 iter: 27 20:22:46 -6.61 -4.37 -536.011386 2 1 iter: 28 20:23:48 -6.94 -4.41 -536.011528 2 1 iter: 29 20:24:49 -7.13 -4.36 -536.010487 2 1 iter: 30 20:25:51 -7.34 -4.53 -536.011068 2 1 iter: 31 20:26:53 -7.38 -4.79 -536.010966 2 1 iter: 32 20:27:54 -7.41 -4.58 -536.010943 2 1 Converged after 32 iterations. Dipole moment: (-77.600315, -56.339773, -0.517061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +422.489829 Potential: -587.410441 External: +0.000000 XC: -394.517439 Entropy (-ST): -1.854525 Local: +24.354371 -------------------------- Free energy: -536.938205 Extrapolated: -536.010943 Dipole-layer corrected work functions: 5.684323, 7.253041 eV Fermi level: -6.46868 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.52778 0.42905 0 342 -6.43898 0.28420 0 343 -6.43141 0.27193 0 344 -6.38144 0.19650 1 341 -6.52932 0.43142 1 342 -6.47825 0.34926 1 343 -6.47020 0.33586 1 344 -6.43543 0.27842 No gap Forces in eV/Ang: 0 O -0.00178 -0.00321 -0.32444 1 O 0.00083 -0.00944 0.47725 2 O -0.45279 -0.00011 -0.66213 3 O 0.45385 -0.00012 -0.66345 4 O 0.02381 0.01748 -0.06078 5 O -0.04491 0.01293 0.36833 6 O -0.00981 -0.00009 -0.05498 7 O 0.00495 0.00006 -0.07310 8 O -0.17673 -0.23498 -0.05364 9 O 0.07648 -0.12076 0.04194 10 O 0.02524 0.00169 0.03680 11 O -0.02552 -0.00260 -0.01737 12 O -0.14886 0.21441 0.18967 13 O -0.32324 0.02649 0.06290 14 O -0.00176 0.00345 -0.32456 15 O 0.00082 0.00961 0.47735 16 O -0.45208 -0.00421 -0.65701 17 O 0.45330 -0.00499 -0.65787 18 O 0.02557 -0.01797 -0.06306 19 O -0.04400 -0.01408 0.36640 20 O -0.04101 -0.00407 -0.02939 21 O 0.04051 0.00425 -0.03134 22 O -0.15489 0.22346 -0.04798 23 O 0.07148 0.12178 0.05770 24 O -0.02942 -0.01386 -0.01461 25 O 0.06337 0.02213 -0.06361 26 O -0.16085 -0.20693 0.19302 27 O -0.38688 0.19681 0.21786 28 O 0.20399 0.24116 -0.01630 29 O -0.00093 -0.00016 -0.33753 30 O -0.00635 -0.00040 0.53550 31 O -0.45205 0.00428 -0.65706 32 O 0.45325 0.00506 -0.65794 33 O -0.02704 -0.00020 -0.12354 34 O -0.04827 0.00048 0.33985 35 O -0.04037 0.00423 -0.03006 36 O 0.03986 -0.00418 -0.03239 37 O -0.02270 0.01136 0.06407 38 O 0.03192 0.00053 -0.02320 39 O -0.02971 0.01430 -0.01417 40 O 0.06346 -0.01872 -0.06055 41 O 0.01788 0.00512 -0.28858 42 O -0.35219 -0.18694 0.23427 43 O 0.20486 -0.23686 -0.02201 44 O 0.00231 0.00135 1.43003 45 O 0.00226 -0.00160 1.42965 46 O 0.00187 0.00014 1.41165 47 Ru -0.00211 0.00267 1.63428 48 Ru -0.00604 0.00074 -2.40277 49 Ru 0.00446 0.02771 0.29307 50 Ru 0.02138 -0.00111 -0.35851 51 Ru -0.00847 -0.01417 -0.11007 52 Ru 0.02618 0.00146 -0.07680 53 Ru 0.29508 0.51373 0.03605 54 Ru -0.47464 -0.01096 -0.10662 55 Ru -0.00209 -0.00258 1.63410 56 Ru -0.00351 0.02727 -2.38300 57 Ru 0.00412 -0.02854 0.29253 58 Ru 0.01439 0.01137 -0.35468 59 Ru -0.01040 0.01629 -0.11593 60 Ru 0.04028 -0.16806 -0.31746 61 Ru 0.27579 -0.61773 0.00408 62 Ru -0.12189 -0.02655 -0.06380 63 Ru -0.00169 -0.00002 1.63801 64 Ru -0.00363 -0.02795 -2.38346 65 Ru 0.01896 0.00233 0.32174 66 Ru 0.01447 -0.01029 -0.35338 67 Ru -0.00327 0.00152 0.09832 68 Ru 0.04032 0.17787 -0.31443 69 Ru -0.12308 0.01965 -0.07331 70 O -0.04963 0.04488 0.61432 71 O 0.30586 0.28427 0.09992 72 O 0.32460 -0.27626 0.14731 73 O 0.36737 0.03846 -0.21835 74 Ti 0.16875 0.01058 0.10988 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195683 -0.001331 20.158710 ( 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 0.033288 0.005959 23.362234 ( 0.0000, 0.0000, 0.0000) 9 O 3.193829 0.010781 22.695316 ( 0.0000, 0.0000, 0.0000) 10 O 1.243033 1.554365 21.386144 ( 0.0000, 0.0000, 0.0000) 11 O 5.144624 1.554103 21.418952 ( 0.0000, 0.0000, 0.0000) 12 O 0.069719 -0.000073 25.801067 ( 0.0000, 0.0000, 0.0000) 13 O 4.478417 1.555691 24.611759 ( 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 3.195692 3.109996 20.158729 ( 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 0.030636 3.103472 23.360758 ( 0.0000, 0.0000, 0.0000) 23 O 3.195933 3.100217 22.693226 ( 0.0000, 0.0000, 0.0000) 24 O 1.230211 4.661779 21.406210 ( 0.0000, 0.0000, 0.0000) 25 O 5.152902 4.652309 21.424583 ( 0.0000, 0.0000, 0.0000) 26 O 0.068589 3.112046 25.806905 ( 0.0000, 0.0000, 0.0000) 27 O 4.476889 4.596205 24.630879 ( 0.0000, 0.0000, 0.0000) 28 O 1.973074 4.651187 24.599174 ( 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 3.199842 6.217640 20.182620 ( 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 0.006299 6.218818 23.368553 ( 0.0000, 0.0000, 0.0000) 38 O 3.203090 6.217353 22.551370 ( 0.0000, 0.0000, 0.0000) 39 O 1.230202 7.773264 21.406180 ( 0.0000, 0.0000, 0.0000) 40 O 5.152798 7.782909 21.425004 ( 0.0000, 0.0000, 0.0000) 41 O 0.010196 6.217754 25.779354 ( 0.0000, 0.0000, 0.0000) 42 O 4.474541 7.842849 24.633380 ( 0.0000, 0.0000, 0.0000) 43 O 1.973171 7.785676 24.600637 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003964 0.004942 21.419983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187579 1.554492 21.441915 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199634 -0.021679 24.788309 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.054888 1.557334 24.677628 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004244 3.103808 21.419153 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188776 4.654330 21.441377 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201027 3.136219 24.792005 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.036721 4.632224 24.706919 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.007606 6.217563 21.426703 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188536 7.780725 21.441642 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.036104 7.803195 24.707514 ( 0.0000, 0.0000, 0.0000) 70 O 3.250167 6.207875 26.592253 ( 0.0000, 0.0000, 0.0000) 71 O 2.992307 2.914351 26.455091 ( 0.0000, 0.0000, 0.0000) 72 O 2.984366 0.202294 26.450662 ( 0.0000, 0.0000, 0.0000) 73 O 1.966196 1.550820 24.430477 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.235428 6.218570 24.957482 ( 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 20:30:09 -1.66 +inf -537.542986 4 1 iter: 2 20:31:10 -1.32 -2.00 -651.112430 3 1 iter: 3 20:32:12 -1.63 -1.14 -542.864485 35 1 iter: 4 20:33:14 -1.57 -1.76 -538.219791 3 1 iter: 5 20:34:15 -2.44 -1.90 -536.240162 4 1 iter: 6 20:35:17 -3.08 -2.53 -536.233167 3 1 iter: 7 20:36:19 -3.21 -2.65 -536.370654 3 1 iter: 8 20:37:20 -3.71 -2.42 -536.255446 3 1 iter: 9 20:38:22 -3.63 -2.62 -536.140306 3 1 iter: 10 20:39:23 -3.62 -2.96 -536.115749 2 1 iter: 11 20:40:25 -4.22 -2.77 -536.127802 3 1 iter: 12 20:41:26 -4.42 -3.03 -536.111304 3 1 iter: 13 20:42:28 -4.59 -3.14 -536.111428 3 1 iter: 14 20:43:30 -4.36 -3.23 -536.104701 2 1 iter: 15 20:44:31 -4.45 -3.39 -536.103563 2 1 iter: 16 20:45:33 -4.32 -3.44 -536.153970 2 1 iter: 17 20:46:35 -4.57 -2.59 -536.096714 2 1 iter: 18 20:47:36 -5.04 -3.50 -536.094506 3 1 iter: 19 20:48:38 -5.47 -3.47 -536.096654 2 1 iter: 20 20:49:40 -5.82 -3.63 -536.095371 2 1 iter: 21 20:50:41 -5.65 -3.54 -536.098203 2 1 iter: 22 20:51:43 -5.64 -4.05 -536.098602 2 1 iter: 23 20:52:45 -5.58 -4.15 -536.100083 2 1 iter: 24 20:53:46 -6.16 -4.13 -536.099901 2 1 iter: 25 20:54:48 -6.47 -4.09 -536.099437 2 1 iter: 26 20:55:49 -6.82 -4.33 -536.098994 2 1 iter: 27 20:56:51 -7.13 -4.52 -536.099559 2 1 iter: 28 20:57:53 -6.90 -4.34 -536.098675 2 1 iter: 29 20:58:54 -7.26 -4.53 -536.099013 2 1 iter: 30 20:59:56 -7.25 -4.61 -536.099150 2 1 iter: 31 21:00:58 -7.36 -4.49 -536.099018 2 1 iter: 32 21:01:59 -7.61 -4.77 -536.098826 2 1 Converged after 32 iterations. Dipole moment: (-75.259215, -55.763406, -0.519639) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +421.481369 Potential: -586.654452 External: +0.000000 XC: -394.339220 Entropy (-ST): -1.846613 Local: +24.336785 -------------------------- Free energy: -537.022132 Extrapolated: -536.098826 Dipole-layer corrected work functions: 5.684699, 7.261240 eV Fermi level: -6.47297 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.52382 0.41631 0 342 -6.45504 0.30353 0 343 -6.44123 0.28088 0 344 -6.38589 0.19673 1 341 -6.52762 0.42222 1 342 -6.50401 0.38466 1 343 -6.47688 0.33985 1 344 -6.43011 0.26298 No gap Forces in eV/Ang: 0 O -0.00171 -0.00229 -0.32596 1 O 0.00041 -0.00979 0.47668 2 O -0.45408 -0.00010 -0.66315 3 O 0.45419 -0.00011 -0.66430 4 O 0.02033 0.02513 -0.04609 5 O -0.04181 0.02337 0.34462 6 O -0.00324 -0.00005 -0.06138 7 O -0.00066 0.00005 -0.07530 8 O -0.12138 -0.21451 0.00878 9 O 0.09940 -0.12024 0.02232 10 O 0.04173 0.00223 0.04557 11 O -0.02635 -0.00186 -0.02491 12 O -0.09708 0.25373 0.12988 13 O -0.34582 0.02629 0.00476 14 O -0.00171 0.00247 -0.32622 15 O 0.00039 0.00997 0.47649 16 O -0.45258 -0.00468 -0.65629 17 O 0.45356 -0.00514 -0.65727 18 O 0.02227 -0.02491 -0.04702 19 O -0.04102 -0.02512 0.34070 20 O -0.04071 -0.00042 -0.03011 21 O 0.04039 0.00489 -0.03252 22 O -0.09728 0.20010 0.01968 23 O 0.07784 0.10548 0.04480 24 O -0.00357 -0.01312 -0.01996 25 O 0.03602 0.03321 -0.07891 26 O -0.08780 -0.24442 0.09634 27 O -0.38669 0.24882 0.20726 28 O 0.24398 0.25258 0.05264 29 O -0.00094 -0.00021 -0.33526 30 O -0.00514 -0.00047 0.53045 31 O -0.45254 0.00471 -0.65633 32 O 0.45358 0.00521 -0.65732 33 O -0.01712 0.00044 -0.20609 34 O -0.04304 0.00054 0.34531 35 O -0.04014 0.00060 -0.03080 36 O 0.03982 -0.00483 -0.03362 37 O -0.03897 0.01132 0.06534 38 O 0.00111 0.00165 0.25178 39 O -0.00312 0.01478 -0.01956 40 O 0.03675 -0.02895 -0.07638 41 O 0.00242 0.00250 -0.27815 42 O -0.34846 -0.25220 0.21213 43 O 0.24415 -0.26273 0.05256 44 O 0.00176 0.00276 1.43410 45 O 0.00174 -0.00302 1.43368 46 O 0.00208 0.00013 1.40967 47 Ru -0.00195 0.00313 1.63523 48 Ru -0.00385 0.00078 -2.40949 49 Ru 0.00520 0.03923 0.23765 50 Ru 0.02034 -0.00147 -0.37074 51 Ru 0.01065 -0.01349 -0.10680 52 Ru 0.00275 0.00197 -0.07375 53 Ru 0.27585 0.42732 0.03893 54 Ru -0.41157 -0.00717 -0.00039 55 Ru -0.00194 -0.00301 1.63506 56 Ru -0.00319 0.03369 -2.38347 57 Ru 0.00495 -0.04014 0.23665 58 Ru 0.01301 0.03074 -0.35692 59 Ru 0.01075 0.01607 -0.10926 60 Ru 0.03139 -0.03621 -0.25544 61 Ru 0.26442 -0.51868 -0.01660 62 Ru -0.09311 -0.01373 -0.12222 63 Ru -0.00138 -0.00004 1.63708 64 Ru -0.00335 -0.03437 -2.38396 65 Ru 0.01379 0.00249 0.29156 66 Ru 0.01307 -0.02919 -0.35501 67 Ru 0.00059 0.00184 0.08800 68 Ru 0.03269 0.04514 -0.25256 69 Ru -0.08842 0.00031 -0.13356 70 O -0.05411 -0.02187 0.47031 71 O 0.20819 0.17491 0.01240 72 O 0.25141 -0.20068 0.06257 73 O 0.31071 0.08754 0.15956 74 Ti 0.14057 0.00266 0.07256 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197130 -0.000734 20.154330 ( 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 0.021561 -0.007347 23.358847 ( 0.0000, 0.0000, 0.0000) 9 O 3.199318 0.002264 22.691840 ( 0.0000, 0.0000, 0.0000) 10 O 1.244070 1.554447 21.387281 ( 0.0000, 0.0000, 0.0000) 11 O 5.142964 1.553981 21.417587 ( 0.0000, 0.0000, 0.0000) 12 O 0.052743 0.006777 25.809858 ( 0.0000, 0.0000, 0.0000) 13 O 4.469842 1.556762 24.616406 ( 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 3.197214 3.109386 20.154275 ( 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 0.019071 3.116537 23.357379 ( 0.0000, 0.0000, 0.0000) 23 O 3.201318 3.108818 22.690289 ( 0.0000, 0.0000, 0.0000) 24 O 1.228609 4.661056 21.405003 ( 0.0000, 0.0000, 0.0000) 25 O 5.156173 4.653705 21.420421 ( 0.0000, 0.0000, 0.0000) 26 O 0.051247 3.106177 25.815370 ( 0.0000, 0.0000, 0.0000) 27 O 4.468300 4.595663 24.646123 ( 0.0000, 0.0000, 0.0000) 28 O 1.976377 4.653898 24.597161 ( 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 3.198254 6.217687 20.176408 ( 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 0.003901 6.219392 23.371591 ( 0.0000, 0.0000, 0.0000) 38 O 3.205523 6.217460 22.525885 ( 0.0000, 0.0000, 0.0000) 39 O 1.228592 7.774010 21.404987 ( 0.0000, 0.0000, 0.0000) 40 O 5.156085 7.781678 21.421026 ( 0.0000, 0.0000, 0.0000) 41 O 0.011929 6.218041 25.762588 ( 0.0000, 0.0000, 0.0000) 42 O 4.466986 7.844307 24.649016 ( 0.0000, 0.0000, 0.0000) 43 O 1.976429 7.783248 24.598300 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004572 0.004442 21.415367 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189012 1.554611 21.441049 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201220 -0.013222 24.795164 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044050 1.557507 24.664530 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004944 3.104390 21.414273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190847 4.648661 21.429918 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202616 3.125271 24.797783 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.034555 4.623436 24.709087 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006829 6.217626 21.432140 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190597 7.786716 21.430322 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.033907 7.811867 24.709485 ( 0.0000, 0.0000, 0.0000) 70 O 3.247781 6.207064 26.623662 ( 0.0000, 0.0000, 0.0000) 71 O 3.019754 2.939973 26.468879 ( 0.0000, 0.0000, 0.0000) 72 O 3.011616 0.177425 26.465043 ( 0.0000, 0.0000, 0.0000) 73 O 1.971458 1.547122 24.395186 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.246653 6.218901 24.985020 ( 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 21:04:14 -1.57 +inf -537.216490 3 1 iter: 2 21:05:16 -1.45 -2.07 -616.016377 3 1 iter: 3 21:06:18 -1.79 -1.22 -541.859147 4 1 iter: 4 21:07:20 -1.72 -1.80 -538.290424 3 1 iter: 5 21:08:21 -2.62 -1.90 -536.294432 4 1 iter: 6 21:09:23 -3.35 -2.56 -536.276232 3 1 iter: 7 21:10:25 -3.50 -2.69 -536.346957 3 1 iter: 8 21:11:26 -4.01 -2.51 -536.310056 3 1 iter: 9 21:12:28 -3.77 -2.63 -536.202091 2 1 iter: 10 21:13:30 -3.76 -3.00 -536.178287 2 1 iter: 11 21:14:32 -4.40 -2.84 -536.194377 3 1 iter: 12 21:15:33 -4.60 -3.04 -536.184386 3 1 iter: 13 21:16:35 -4.72 -3.09 -536.176645 3 1 iter: 14 21:17:36 -4.45 -3.30 -536.177760 2 1 iter: 15 21:18:38 -4.50 -3.26 -536.174111 2 1 iter: 16 21:19:40 -4.59 -3.41 -536.162959 2 1 iter: 17 21:20:42 -5.05 -3.12 -536.169082 2 1 iter: 18 21:21:43 -5.42 -3.73 -536.165351 3 1 iter: 19 21:22:45 -5.66 -3.64 -536.164900 2 1 iter: 20 21:23:47 -5.96 -3.44 -536.165488 2 1 iter: 21 21:24:48 -5.74 -3.67 -536.166528 2 1 iter: 22 21:25:50 -5.68 -3.83 -536.167246 2 1 iter: 23 21:26:52 -5.63 -4.03 -536.169062 2 1 iter: 24 21:27:53 -6.26 -4.22 -536.167864 2 1 iter: 25 21:28:55 -6.56 -4.28 -536.167426 2 1 iter: 26 21:29:57 -6.38 -4.08 -536.169532 2 1 iter: 27 21:30:59 -6.94 -4.09 -536.168607 2 1 iter: 28 21:32:00 -6.72 -4.44 -536.168554 2 1 iter: 29 21:33:02 -6.86 -4.57 -536.168310 2 1 iter: 30 21:34:04 -7.32 -4.76 -536.168236 2 1 iter: 31 21:35:06 -7.70 -4.83 -536.168315 2 1 Converged after 31 iterations. Dipole moment: (-72.161464, -55.202053, -0.527485) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +419.883546 Potential: -585.434082 External: +0.000000 XC: -394.039670 Entropy (-ST): -1.828776 Local: +24.336278 -------------------------- Free energy: -537.082704 Extrapolated: -536.168315 Dipole-layer corrected work functions: 5.684926, 7.285268 eV Fermi level: -6.48510 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.52813 0.40397 0 342 -6.48792 0.33803 0 343 -6.45394 0.28182 0 344 -6.39877 0.19778 1 341 -6.54327 0.42765 1 342 -6.52842 0.40443 1 343 -6.48868 0.33930 1 344 -6.43939 0.25845 No gap Forces in eV/Ang: 0 O -0.00155 -0.00159 -0.32688 1 O -0.00025 -0.01023 0.47232 2 O -0.45490 -0.00006 -0.66403 3 O 0.45406 -0.00008 -0.66513 4 O 0.00650 0.03520 -0.03144 5 O -0.03636 0.03594 0.30868 6 O 0.00399 0.00000 -0.06761 7 O -0.00657 0.00007 -0.07599 8 O -0.13992 -0.14714 0.05885 9 O 0.08863 -0.06551 0.00038 10 O 0.04430 0.00226 0.05074 11 O -0.01290 0.00008 -0.02800 12 O -0.01529 0.25621 0.06022 13 O -0.27995 0.01936 -0.06186 14 O -0.00158 0.00162 -0.32728 15 O -0.00032 0.01034 0.47174 16 O -0.45255 -0.00520 -0.65558 17 O 0.45331 -0.00547 -0.65671 18 O 0.00768 -0.03301 -0.03084 19 O -0.03583 -0.03807 0.30252 20 O -0.03888 0.00125 -0.03118 21 O 0.03866 0.00338 -0.03374 22 O -0.11321 0.13302 0.06376 23 O 0.05514 0.03622 0.03008 24 O 0.03602 -0.00462 -0.01979 25 O -0.00187 0.04624 -0.09689 26 O -0.00911 -0.26138 0.05233 27 O -0.28437 0.23549 0.13693 28 O 0.20366 0.16129 0.11582 29 O -0.00082 -0.00022 -0.33044 30 O -0.00394 -0.00043 0.51965 31 O -0.45252 0.00519 -0.65560 32 O 0.45340 0.00553 -0.65671 33 O -0.00973 0.00184 -0.25619 34 O -0.03553 0.00056 0.35399 35 O -0.03846 -0.00107 -0.03185 36 O 0.03822 -0.00333 -0.03481 37 O -0.06149 0.00834 0.05189 38 O 0.01560 0.00285 0.32106 39 O 0.03758 0.00779 -0.01981 40 O -0.00148 -0.04207 -0.09544 41 O 0.00192 -0.00202 -0.18324 42 O -0.26090 -0.27617 0.13412 43 O 0.20367 -0.17789 0.12468 44 O 0.00132 0.00489 1.43661 45 O 0.00134 -0.00511 1.43620 46 O 0.00202 0.00012 1.40666 47 Ru -0.00174 0.00358 1.63588 48 Ru -0.00173 0.00071 -2.41632 49 Ru 0.00693 0.05429 0.17136 50 Ru 0.01753 -0.00183 -0.38503 51 Ru 0.02315 -0.01123 -0.07445 52 Ru -0.01050 0.00034 -0.04121 53 Ru 0.13973 0.14999 0.05431 54 Ru -0.22171 -0.00871 0.09875 55 Ru -0.00173 -0.00347 1.63575 56 Ru -0.00273 0.03954 -2.38551 57 Ru 0.00691 -0.05524 0.16997 58 Ru 0.01073 0.05543 -0.35805 59 Ru 0.02487 0.01392 -0.07229 60 Ru 0.02094 0.10995 -0.12573 61 Ru 0.12883 -0.20421 0.00765 62 Ru -0.02431 -0.00257 -0.12260 63 Ru -0.00098 -0.00004 1.63534 64 Ru -0.00289 -0.04014 -2.38599 65 Ru 0.00888 0.00232 0.23459 66 Ru 0.01084 -0.05334 -0.35565 67 Ru 0.00778 0.00226 0.05593 68 Ru 0.02380 -0.10547 -0.12423 69 Ru -0.01495 -0.00155 -0.12851 70 O -0.07442 -0.02113 0.21563 71 O 0.09833 0.08362 -0.10703 72 O 0.12167 -0.06080 -0.07189 73 O 0.10541 0.13030 0.51055 74 Ti 0.00275 -0.01252 0.05952 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197748 0.000128 20.152197 ( 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 0.014724 -0.014676 23.358714 ( 0.0000, 0.0000, 0.0000) 9 O 3.202839 -0.001870 22.690630 ( 0.0000, 0.0000, 0.0000) 10 O 1.245226 1.554516 21.388613 ( 0.0000, 0.0000, 0.0000) 11 O 5.142161 1.553942 21.416595 ( 0.0000, 0.0000, 0.0000) 12 O 0.046437 0.013880 25.814047 ( 0.0000, 0.0000, 0.0000) 13 O 4.461878 1.557481 24.616891 ( 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 3.197879 3.108562 20.152129 ( 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 0.012764 3.123529 23.357312 ( 0.0000, 0.0000, 0.0000) 23 O 3.204196 3.112440 22.689821 ( 0.0000, 0.0000, 0.0000) 24 O 1.228723 4.660729 21.404219 ( 0.0000, 0.0000, 0.0000) 25 O 5.157284 4.655055 21.417155 ( 0.0000, 0.0000, 0.0000) 26 O 0.044884 3.099291 25.819374 ( 0.0000, 0.0000, 0.0000) 27 O 4.460209 4.599695 24.653966 ( 0.0000, 0.0000, 0.0000) 28 O 1.981168 4.657696 24.598553 ( 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 3.197506 6.217739 20.169562 ( 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 0.001906 6.219745 23.373605 ( 0.0000, 0.0000, 0.0000) 38 O 3.206745 6.217550 22.522446 ( 0.0000, 0.0000, 0.0000) 39 O 1.228731 7.774404 21.404207 ( 0.0000, 0.0000, 0.0000) 40 O 5.157207 7.780461 21.417851 ( 0.0000, 0.0000, 0.0000) 41 O 0.012616 6.218103 25.753435 ( 0.0000, 0.0000, 0.0000) 42 O 4.459668 7.839802 24.656946 ( 0.0000, 0.0000, 0.0000) 43 O 1.981219 7.779261 24.599746 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004368 0.004063 21.412401 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189343 1.554658 21.440024 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204178 -0.007784 24.798614 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.036287 1.557415 24.661681 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004743 3.104848 21.411258 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191963 4.648655 21.423616 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205388 3.118033 24.800011 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.033394 4.620258 24.707707 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006401 6.217691 21.435065 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191763 7.786910 21.424096 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.032906 7.814949 24.707936 ( 0.0000, 0.0000, 0.0000) 70 O 3.245576 6.206431 26.638657 ( 0.0000, 0.0000, 0.0000) 71 O 3.031301 2.950663 26.471872 ( 0.0000, 0.0000, 0.0000) 72 O 3.023454 0.167526 26.468798 ( 0.0000, 0.0000, 0.0000) 73 O 1.974985 1.548190 24.391940 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.250515 6.218773 24.995843 ( 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 21:37:20 -2.22 +inf -536.258193 3 1 iter: 2 21:38:22 -2.68 -2.73 -538.243923 3 1 iter: 3 21:39:24 -2.84 -2.01 -536.937986 3 1 iter: 4 21:40:26 -3.42 -2.12 -536.212181 3 1 iter: 5 21:41:27 -4.02 -3.10 -536.219152 3 1 iter: 6 21:42:29 -4.49 -3.10 -536.214381 2 1 iter: 7 21:43:31 -4.48 -3.20 -536.208720 3 1 iter: 8 21:44:32 -4.82 -3.37 -536.200837 2 1 iter: 9 21:45:34 -5.35 -3.46 -536.205585 2 1 iter: 10 21:46:36 -5.46 -3.57 -536.209664 3 1 iter: 11 21:47:37 -5.15 -3.29 -536.204103 3 1 iter: 12 21:48:39 -5.00 -3.74 -536.201893 2 1 iter: 13 21:49:41 -5.50 -3.96 -536.202906 2 1 iter: 14 21:50:43 -5.90 -4.08 -536.200313 2 1 iter: 15 21:51:44 -6.49 -3.81 -536.201403 2 1 iter: 16 21:52:46 -6.63 -3.94 -536.201739 2 1 iter: 17 21:53:47 -6.82 -4.12 -536.202402 2 1 iter: 18 21:54:49 -6.94 -4.25 -536.201588 2 1 iter: 19 21:55:51 -6.75 -4.11 -536.202775 2 1 iter: 20 21:56:53 -6.81 -4.40 -536.202967 2 1 iter: 21 21:57:54 -6.85 -4.35 -536.202593 2 1 iter: 22 21:58:56 -7.13 -4.67 -536.202919 2 1 iter: 23 21:59:58 -7.50 -4.46 -536.202852 2 1 Converged after 23 iterations. Dipole moment: (-70.520961, -55.188800, -0.533788) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +419.190136 Potential: -584.931605 External: +0.000000 XC: -393.896452 Entropy (-ST): -1.818020 Local: +24.344079 -------------------------- Free energy: -537.111862 Extrapolated: -536.202852 Dipole-layer corrected work functions: 5.684003, 7.303469 eV Fermi level: -6.49374 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.53634 0.40328 0 342 -6.50452 0.35128 0 343 -6.46145 0.27998 0 344 -6.40724 0.19754 1 341 -6.55688 0.43521 1 342 -6.53797 0.40588 1 343 -6.49773 0.33999 1 344 -6.44814 0.25863 No gap Forces in eV/Ang: 0 O -0.00156 -0.00178 -0.32676 1 O -0.00064 -0.01105 0.46649 2 O -0.45448 -0.00003 -0.66368 3 O 0.45338 -0.00005 -0.66484 4 O -0.00109 0.03065 -0.02205 5 O -0.03089 0.04207 0.28449 6 O 0.00668 0.00004 -0.07005 7 O -0.00837 0.00011 -0.07561 8 O -0.11865 -0.08343 0.03527 9 O 0.06343 -0.02612 -0.01373 10 O 0.02547 0.00148 0.04329 11 O 0.00515 0.00160 -0.02920 12 O 0.02200 0.15515 -0.00561 13 O -0.15254 0.00220 -0.09681 14 O -0.00158 0.00167 -0.32720 15 O -0.00073 0.01109 0.46570 16 O -0.45183 -0.00535 -0.65483 17 O 0.45251 -0.00566 -0.65603 18 O -0.00106 -0.02705 -0.02096 19 O -0.03069 -0.04391 0.27765 20 O -0.03677 -0.00085 -0.03194 21 O 0.03642 0.00003 -0.03458 22 O -0.09029 0.07803 0.03317 23 O 0.04063 0.00629 -0.00068 24 O 0.05114 0.00495 -0.01736 25 O -0.01147 0.04672 -0.09903 26 O 0.03302 -0.18496 -0.01096 27 O -0.08141 0.14069 0.07263 28 O 0.10074 0.04745 0.11334 29 O -0.00071 -0.00014 -0.32629 30 O -0.00352 -0.00030 0.51016 31 O -0.45181 0.00534 -0.65482 32 O 0.45261 0.00570 -0.65601 33 O -0.00921 0.00171 -0.20364 34 O -0.03057 0.00063 0.36219 35 O -0.03641 0.00102 -0.03257 36 O 0.03606 -0.00000 -0.03558 37 O -0.06814 0.00351 0.03743 38 O 0.01196 0.00286 0.26511 39 O 0.05294 -0.00109 -0.01770 40 O -0.01174 -0.04350 -0.09958 41 O -0.03689 -0.00375 -0.10878 42 O -0.05520 -0.20059 0.07537 43 O 0.10566 -0.06391 0.12596 44 O 0.00125 0.00592 1.44033 45 O 0.00128 -0.00609 1.43996 46 O 0.00193 0.00008 1.40924 47 Ru -0.00160 0.00345 1.63706 48 Ru -0.00105 0.00056 -2.41308 49 Ru 0.00838 0.06303 0.14841 50 Ru 0.01450 -0.00188 -0.39024 51 Ru 0.01450 -0.01224 -0.03513 52 Ru -0.00072 -0.00016 -0.00307 53 Ru 0.00609 -0.10344 -0.00971 54 Ru -0.07974 0.00027 0.11445 55 Ru -0.00159 -0.00336 1.63696 56 Ru -0.00255 0.04142 -2.38191 57 Ru 0.00857 -0.06386 0.14718 58 Ru 0.00915 0.06876 -0.35621 59 Ru 0.01730 0.01441 -0.03032 60 Ru 0.01578 0.11949 -0.02516 61 Ru -0.00687 0.09656 -0.03138 62 Ru 0.00827 -0.01836 -0.05351 63 Ru -0.00078 -0.00005 1.63525 64 Ru -0.00265 -0.04190 -2.38235 65 Ru 0.00761 0.00187 0.18066 66 Ru 0.00926 -0.06658 -0.35381 67 Ru 0.01377 0.00209 0.02159 68 Ru 0.01897 -0.12253 -0.02718 69 Ru 0.01741 0.01632 -0.05586 70 O -0.06711 -0.02060 0.09562 71 O 0.04303 -0.02007 -0.03868 72 O 0.08516 -0.04391 -0.01774 73 O -0.02064 0.10497 0.54442 74 Ti -0.08178 -0.02038 0.16898 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197978 0.001311 20.150842 ( 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 0.009148 -0.019881 23.359718 ( 0.0000, 0.0000, 0.0000) 9 O 3.205893 -0.004197 22.690255 ( 0.0000, 0.0000, 0.0000) 10 O 1.246432 1.554586 21.390372 ( 0.0000, 0.0000, 0.0000) 11 O 5.141952 1.553963 21.415458 ( 0.0000, 0.0000, 0.0000) 12 O 0.044999 0.021410 25.815747 ( 0.0000, 0.0000, 0.0000) 13 O 4.453704 1.557892 24.614496 ( 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 3.198133 3.107483 20.150793 ( 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 0.008192 3.128414 23.358327 ( 0.0000, 0.0000, 0.0000) 23 O 3.206354 3.114004 22.690151 ( 0.0000, 0.0000, 0.0000) 24 O 1.230075 4.660704 21.403468 ( 0.0000, 0.0000, 0.0000) 25 O 5.157464 4.656810 21.413299 ( 0.0000, 0.0000, 0.0000) 26 O 0.043736 3.091073 25.820775 ( 0.0000, 0.0000, 0.0000) 27 O 4.453444 4.606111 24.658943 ( 0.0000, 0.0000, 0.0000) 28 O 1.986623 4.661602 24.602187 ( 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 3.196977 6.217800 20.161307 ( 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 -0.000580 6.219995 23.375474 ( 0.0000, 0.0000, 0.0000) 38 O 3.207428 6.217655 22.530356 ( 0.0000, 0.0000, 0.0000) 39 O 1.230141 7.774557 21.403451 ( 0.0000, 0.0000, 0.0000) 40 O 5.157386 7.778848 21.414020 ( 0.0000, 0.0000, 0.0000) 41 O 0.011926 6.218033 25.746825 ( 0.0000, 0.0000, 0.0000) 42 O 4.453988 7.831645 24.662036 ( 0.0000, 0.0000, 0.0000) 43 O 1.986813 7.774836 24.603726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003874 0.003567 21.410080 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189431 1.554674 21.439170 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207012 -0.006185 24.799468 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029521 1.557323 24.664097 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004177 3.105437 21.409035 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192844 4.651491 21.419726 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207758 3.115191 24.799626 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.032692 4.619075 24.705130 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005956 6.217774 21.436877 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192748 7.784102 21.420191 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.032508 7.815996 24.705189 ( 0.0000, 0.0000, 0.0000) 70 O 3.242952 6.205670 26.647809 ( 0.0000, 0.0000, 0.0000) 71 O 3.036341 2.953789 26.471414 ( 0.0000, 0.0000, 0.0000) 72 O 3.029843 0.162998 26.469333 ( 0.0000, 0.0000, 0.0000) 73 O 1.977328 1.551913 24.406758 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.250045 6.218225 25.002531 ( 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 22:02:12 -2.41 +inf -536.571728 3 1 iter: 2 22:03:14 -1.81 -2.26 -577.151016 37 1 iter: 3 22:04:16 -2.12 -1.33 -538.088105 4 1 iter: 4 22:05:17 -2.49 -2.03 -536.285555 3 1 iter: 5 22:06:19 -3.06 -2.87 -536.240095 3 1 iter: 6 22:07:21 -3.57 -3.02 -536.231359 3 1 iter: 7 22:08:23 -4.21 -3.10 -536.231830 3 1 iter: 8 22:09:25 -4.19 -3.27 -536.320157 3 1 iter: 9 22:10:26 -4.63 -2.70 -536.259918 2 1 iter: 10 22:11:27 -4.66 -3.00 -536.232759 3 1 iter: 11 22:12:29 -4.98 -3.42 -536.234670 2 1 iter: 12 22:13:31 -5.14 -3.44 -536.230723 2 1 iter: 13 22:14:33 -5.12 -3.66 -536.225693 2 1 iter: 14 22:15:35 -5.35 -3.50 -536.229414 2 1 iter: 15 22:16:36 -5.64 -3.84 -536.228880 2 1 iter: 16 22:17:38 -5.83 -3.94 -536.227532 2 1 iter: 17 22:18:40 -6.28 -4.04 -536.227143 2 1 iter: 18 22:19:42 -6.46 -3.89 -536.228698 2 1 iter: 19 22:20:43 -6.68 -4.27 -536.228139 2 1 iter: 20 22:21:45 -6.45 -4.33 -536.228232 2 1 iter: 21 22:22:47 -6.52 -4.39 -536.228989 2 1 iter: 22 22:23:48 -6.84 -4.47 -536.228673 2 1 iter: 23 22:24:50 -7.03 -4.41 -536.228458 2 1 iter: 24 22:25:52 -7.22 -4.65 -536.228719 2 1 iter: 25 22:26:53 -7.56 -4.70 -536.228761 2 1 Converged after 25 iterations. Dipole moment: (-69.446507, -55.300906, -0.538886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +418.822261 Potential: -584.678709 External: +0.000000 XC: -393.814485 Entropy (-ST): -1.813239 Local: +24.348791 -------------------------- Free energy: -537.135381 Extrapolated: -536.228761 Dipole-layer corrected work functions: 5.684137, 7.319070 eV Fermi level: -6.50160 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.54670 0.40725 0 342 -6.51389 0.35378 0 343 -6.46759 0.27718 0 344 -6.41459 0.19682 1 341 -6.56541 0.43622 1 342 -6.54838 0.40990 1 343 -6.50572 0.34019 1 344 -6.45672 0.25977 No gap Forces in eV/Ang: 0 O -0.00154 -0.00198 -0.32376 1 O -0.00084 -0.01186 0.46031 2 O -0.45430 0.00000 -0.66517 3 O 0.45326 -0.00001 -0.66638 4 O -0.00404 0.01156 -0.00343 5 O -0.02404 0.04563 0.27046 6 O 0.00737 0.00008 -0.07352 7 O -0.00866 0.00016 -0.07686 8 O -0.07713 -0.05297 -0.00519 9 O 0.03789 -0.00950 -0.03481 10 O -0.00474 0.00003 0.04246 11 O 0.02221 0.00294 -0.02393 12 O 0.02188 0.00977 -0.03375 13 O 0.00653 -0.01659 -0.11251 14 O -0.00153 0.00184 -0.32421 15 O -0.00095 0.01182 0.45951 16 O -0.45169 -0.00551 -0.65645 17 O 0.45236 -0.00592 -0.65761 18 O -0.00484 -0.00820 -0.00228 19 O -0.02441 -0.04674 0.26437 20 O -0.03386 -0.00559 -0.03589 21 O 0.03291 -0.00524 -0.03812 22 O -0.06373 0.05644 -0.01020 23 O 0.02873 0.00781 -0.04303 24 O 0.04544 0.01161 -0.01349 25 O -0.00132 0.04300 -0.08747 26 O 0.02796 -0.03833 -0.04055 27 O 0.07414 0.03745 0.03386 28 O -0.03832 -0.05061 0.08832 29 O -0.00046 -0.00000 -0.32060 30 O -0.00331 -0.00014 0.50000 31 O -0.45171 0.00549 -0.65641 32 O 0.45245 0.00595 -0.65758 33 O -0.00381 -0.00016 -0.01805 34 O -0.02382 0.00096 0.36447 35 O -0.03355 0.00581 -0.03637 36 O 0.03263 0.00532 -0.03896 37 O -0.05859 -0.00270 -0.00056 38 O 0.02071 0.00176 0.05944 39 O 0.04678 -0.00755 -0.01440 40 O -0.00242 -0.04131 -0.09223 41 O -0.01653 -0.00539 -0.08424 42 O 0.07143 -0.06392 0.05228 43 O -0.02272 0.03565 0.09968 44 O 0.00126 0.00709 1.43805 45 O 0.00129 -0.00720 1.43778 46 O 0.00177 0.00001 1.40831 47 Ru -0.00147 0.00332 1.63784 48 Ru -0.00094 0.00037 -2.41563 49 Ru 0.00906 0.06852 0.14369 50 Ru 0.01199 -0.00175 -0.39364 51 Ru 0.00283 -0.01304 0.00790 52 Ru 0.01638 -0.00063 0.02319 53 Ru -0.10321 -0.26266 -0.03485 54 Ru 0.03538 0.00651 0.05327 55 Ru -0.00146 -0.00324 1.63775 56 Ru -0.00242 0.04131 -2.38586 57 Ru 0.00948 -0.06897 0.14276 58 Ru 0.00839 0.07577 -0.35585 59 Ru 0.00609 0.01437 0.01240 60 Ru 0.01004 0.07577 0.06050 61 Ru -0.11856 0.29699 -0.01730 62 Ru 0.01815 -0.02892 0.02021 63 Ru -0.00070 -0.00008 1.63545 64 Ru -0.00247 -0.04165 -2.38615 65 Ru 0.00686 0.00130 0.11776 66 Ru 0.00844 -0.07387 -0.35366 67 Ru 0.02077 0.00135 -0.01415 68 Ru 0.01184 -0.08354 0.05499 69 Ru 0.02692 0.02592 0.02322 70 O -0.07853 -0.01109 0.08833 71 O 0.05111 -0.02193 0.01029 72 O 0.07475 -0.02145 0.03706 73 O -0.13043 0.04122 0.41201 74 Ti -0.10947 -0.02134 0.23172 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198086 0.002258 20.149874 ( 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 0.003990 -0.024584 23.360136 ( 0.0000, 0.0000, 0.0000) 9 O 3.208637 -0.006091 22.689358 ( 0.0000, 0.0000, 0.0000) 10 O 1.247089 1.554630 21.392374 ( 0.0000, 0.0000, 0.0000) 11 O 5.142223 1.554030 21.414275 ( 0.0000, 0.0000, 0.0000) 12 O 0.044131 0.026469 25.816498 ( 0.0000, 0.0000, 0.0000) 13 O 4.448298 1.557868 24.610971 ( 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 3.198244 3.106662 20.149855 ( 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 0.003889 3.132972 23.358669 ( 0.0000, 0.0000, 0.0000) 23 O 3.208361 3.115406 22.689556 ( 0.0000, 0.0000, 0.0000) 24 O 1.231703 4.660886 21.402722 ( 0.0000, 0.0000, 0.0000) 25 O 5.157704 4.658766 21.409131 ( 0.0000, 0.0000, 0.0000) 26 O 0.043143 3.085118 25.821198 ( 0.0000, 0.0000, 0.0000) 27 O 4.449993 4.611074 24.663103 ( 0.0000, 0.0000, 0.0000) 28 O 1.989465 4.663408 24.606081 ( 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 3.196545 6.217829 20.156035 ( 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 -0.003259 6.220111 23.376646 ( 0.0000, 0.0000, 0.0000) 38 O 3.208342 6.217751 22.535916 ( 0.0000, 0.0000, 0.0000) 39 O 1.231828 7.774533 21.402684 ( 0.0000, 0.0000, 0.0000) 40 O 5.157603 7.777016 21.409772 ( 0.0000, 0.0000, 0.0000) 41 O 0.011394 6.217891 25.740524 ( 0.0000, 0.0000, 0.0000) 42 O 4.451112 7.825250 24.666673 ( 0.0000, 0.0000, 0.0000) 43 O 1.990066 7.772432 24.608031 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003549 0.002979 21.408637 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189883 1.554672 21.438946 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207255 -0.009272 24.799520 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025245 1.557349 24.666216 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003748 3.106111 21.407724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193654 4.654338 21.417985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207365 3.117952 24.799235 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.032359 4.617720 24.703857 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005281 6.217853 21.437867 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193653 7.781146 21.418338 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.032530 7.817198 24.703864 ( 0.0000, 0.0000, 0.0000) 70 O 3.239657 6.205006 26.656672 ( 0.0000, 0.0000, 0.0000) 71 O 3.041168 2.956063 26.471393 ( 0.0000, 0.0000, 0.0000) 72 O 3.035878 0.159328 26.470585 ( 0.0000, 0.0000, 0.0000) 73 O 1.976814 1.555028 24.423198 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.248049 6.217510 25.011084 ( 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 22:29:07 -2.59 +inf -536.331536 3 1 iter: 2 22:30:09 -2.36 -2.53 -547.806447 4 1 iter: 3 22:31:10 -2.55 -1.59 -536.283294 3 1 iter: 4 22:32:12 -3.42 -2.82 -536.280596 3 1 iter: 5 22:33:14 -3.96 -3.00 -536.256169 3 1 iter: 6 22:34:15 -4.30 -3.23 -536.247930 2 1 iter: 7 22:35:17 -4.81 -3.49 -536.247463 2 1 iter: 8 22:36:19 -4.89 -3.56 -536.246613 2 1 iter: 9 22:37:21 -5.04 -3.69 -536.242542 2 1 iter: 10 22:38:22 -5.50 -3.50 -536.245299 2 1 iter: 11 22:39:24 -5.44 -3.83 -536.247915 2 1 iter: 12 22:40:25 -5.53 -3.76 -536.245308 2 1 iter: 13 22:41:27 -5.99 -4.08 -536.244603 2 1 iter: 14 22:42:29 -6.56 -4.04 -536.245485 2 1 iter: 15 22:43:31 -6.98 -4.27 -536.245514 2 1 iter: 16 22:44:33 -6.99 -4.28 -536.245242 2 1 iter: 17 22:45:34 -6.83 -4.43 -536.246294 2 1 iter: 18 22:46:36 -7.28 -4.22 -536.245439 2 1 iter: 19 22:47:37 -7.50 -4.46 -536.245340 2 1 Converged after 19 iterations. Dipole moment: (-68.569150, -54.959931, -0.541324) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +418.828200 Potential: -584.715430 External: +0.000000 XC: -393.810272 Entropy (-ST): -1.808953 Local: +24.356639 -------------------------- Free energy: -537.149816 Extrapolated: -536.245340 Dipole-layer corrected work functions: 5.684879, 7.327209 eV Fermi level: -6.50604 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55268 0.40968 0 342 -6.51901 0.35491 0 343 -6.47113 0.27573 0 344 -6.41856 0.19617 1 341 -6.57037 0.43700 1 342 -6.55461 0.41272 1 343 -6.50999 0.33992 1 344 -6.46173 0.26066 No gap Forces in eV/Ang: 0 O -0.00165 -0.00232 -0.32787 1 O -0.00101 -0.01221 0.45564 2 O -0.45485 -0.00004 -0.66436 3 O 0.45392 -0.00004 -0.66554 4 O -0.00555 -0.00456 0.01998 5 O -0.01758 0.04910 0.25977 6 O 0.00761 0.00005 -0.07890 7 O -0.00872 0.00016 -0.08076 8 O -0.02726 -0.02191 -0.02909 9 O 0.00874 0.00777 -0.02268 10 O -0.02601 -0.00105 0.04862 11 O 0.03290 0.00352 -0.01463 12 O 0.01380 -0.07393 -0.02689 13 O 0.10040 -0.02400 -0.08717 14 O -0.00162 0.00220 -0.32826 15 O -0.00114 0.01202 0.45500 16 O -0.45232 -0.00553 -0.65576 17 O 0.45298 -0.00601 -0.65685 18 O -0.00684 0.00633 0.02109 19 O -0.01824 -0.04949 0.25469 20 O -0.03217 -0.00871 -0.04119 21 O 0.03063 -0.00883 -0.04327 22 O -0.02625 0.03007 -0.03449 23 O 0.00927 -0.00033 -0.04422 24 O 0.02829 0.01467 -0.00431 25 O 0.01373 0.03123 -0.05881 26 O 0.01510 0.07013 -0.02563 27 O 0.14566 0.00016 0.03335 28 O -0.12916 -0.07398 0.06409 29 O -0.00045 0.00014 -0.32298 30 O -0.00303 0.00005 0.49303 31 O -0.45237 0.00557 -0.65568 32 O 0.45305 0.00608 -0.65679 33 O 0.00206 -0.00076 0.11440 34 O -0.01555 0.00135 0.36150 35 O -0.03192 0.00906 -0.04154 36 O 0.03044 0.00903 -0.04399 37 O -0.03342 -0.00752 -0.04378 38 O 0.02006 0.00022 -0.03955 39 O 0.02855 -0.01088 -0.00522 40 O 0.01428 -0.03169 -0.06680 41 O 0.02268 -0.00616 -0.06193 42 O 0.11529 -0.01166 0.05632 43 O -0.11382 0.06219 0.06856 44 O 0.00118 0.00754 1.43540 45 O 0.00118 -0.00775 1.43528 46 O 0.00163 0.00009 1.40711 47 Ru -0.00130 0.00320 1.63711 48 Ru -0.00078 0.00012 -2.41990 49 Ru 0.00935 0.07151 0.14093 50 Ru 0.01039 -0.00177 -0.39690 51 Ru -0.00294 -0.01555 0.02953 52 Ru 0.02719 -0.00097 0.02362 53 Ru -0.12552 -0.22591 0.00572 54 Ru 0.07094 0.00394 -0.00889 55 Ru -0.00129 -0.00325 1.63697 56 Ru -0.00231 0.04106 -2.39184 57 Ru 0.00994 -0.07163 0.14032 58 Ru 0.00779 0.07925 -0.35786 59 Ru -0.00038 0.01617 0.03159 60 Ru 0.01120 0.01960 0.08273 61 Ru -0.13007 0.27684 0.01453 62 Ru -0.00814 -0.01892 0.05049 63 Ru -0.00064 0.00005 1.63461 64 Ru -0.00232 -0.04118 -2.39218 65 Ru 0.00618 0.00110 0.07227 66 Ru 0.00779 -0.07756 -0.35590 67 Ru 0.02672 0.00105 -0.03687 68 Ru 0.01121 -0.02610 0.07689 69 Ru 0.00001 0.01534 0.05937 70 O -0.07199 0.02196 0.08943 71 O 0.06514 -0.00453 0.02459 72 O 0.06657 -0.00524 0.02826 73 O -0.14694 -0.00264 0.30639 74 Ti -0.11527 -0.01647 0.25877 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198154 0.003268 20.149080 ( 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 -0.003021 -0.031124 23.359878 ( 0.0000, 0.0000, 0.0000) 9 O 3.212187 -0.008487 22.687858 ( 0.0000, 0.0000, 0.0000) 10 O 1.247319 1.554661 21.395913 ( 0.0000, 0.0000, 0.0000) 11 O 5.143192 1.554178 21.412555 ( 0.0000, 0.0000, 0.0000) 12 O 0.042600 0.031210 25.817400 ( 0.0000, 0.0000, 0.0000) 13 O 4.443533 1.557415 24.605405 ( 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 3.198292 3.105827 20.149116 ( 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 -0.002120 3.139500 23.358217 ( 0.0000, 0.0000, 0.0000) 23 O 3.211049 3.117365 22.687990 ( 0.0000, 0.0000, 0.0000) 24 O 1.234058 4.661378 21.401751 ( 0.0000, 0.0000, 0.0000) 25 O 5.158509 4.661746 21.402919 ( 0.0000, 0.0000, 0.0000) 26 O 0.041931 3.079478 25.821826 ( 0.0000, 0.0000, 0.0000) 27 O 4.448341 4.617195 24.669572 ( 0.0000, 0.0000, 0.0000) 28 O 1.990178 4.664393 24.611917 ( 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 3.196031 6.217851 20.152252 ( 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 -0.007089 6.220103 23.377044 ( 0.0000, 0.0000, 0.0000) 38 O 3.209945 6.217867 22.540697 ( 0.0000, 0.0000, 0.0000) 39 O 1.234253 7.774307 21.401672 ( 0.0000, 0.0000, 0.0000) 40 O 5.158410 7.774172 21.403293 ( 0.0000, 0.0000, 0.0000) 41 O 0.011616 6.217601 25.731053 ( 0.0000, 0.0000, 0.0000) 42 O 4.449415 7.817228 24.674189 ( 0.0000, 0.0000, 0.0000) 43 O 1.991544 7.770525 24.614383 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003261 0.001904 21.407326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191094 1.554649 21.439002 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205354 -0.016177 24.800472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020880 1.557388 24.667734 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003294 3.107303 21.406578 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194989 4.657615 21.416945 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204671 3.125301 24.799576 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.031404 4.615497 24.703391 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003873 6.217972 21.438469 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195092 7.777650 21.417059 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.032163 7.819170 24.703546 ( 0.0000, 0.0000, 0.0000) 70 O 3.234156 6.204884 26.670786 ( 0.0000, 0.0000, 0.0000) 71 O 3.049562 2.959981 26.472187 ( 0.0000, 0.0000, 0.0000) 72 O 3.045580 0.153908 26.472848 ( 0.0000, 0.0000, 0.0000) 73 O 1.973740 1.558536 24.447622 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.243790 6.216376 25.027506 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:49:52 -2.25 +inf -536.390691 3 1 iter: 2 22:50:54 -2.42 -2.63 -546.987751 3 1 iter: 3 22:51:56 -2.62 -1.57 -536.308852 3 1 iter: 4 22:52:57 -3.48 -2.95 -536.287114 3 1 iter: 5 22:53:59 -4.02 -2.99 -536.280582 3 1 iter: 6 22:55:00 -4.44 -3.26 -536.275786 3 1 iter: 7 22:56:02 -4.84 -3.26 -536.264475 2 1 iter: 8 22:57:04 -5.23 -3.23 -536.264400 2 1 iter: 9 22:58:05 -5.20 -3.33 -536.271359 2 1 iter: 10 22:59:07 -5.10 -3.41 -536.268898 2 1 iter: 11 23:00:08 -5.10 -3.56 -536.269169 3 1 iter: 12 23:01:10 -5.42 -3.67 -536.268342 3 1 iter: 13 23:02:12 -5.54 -3.65 -536.264939 2 1 iter: 14 23:03:13 -6.13 -3.97 -536.266015 2 1 iter: 15 23:04:15 -6.19 -4.17 -536.265386 2 1 iter: 16 23:05:16 -6.58 -4.18 -536.265219 2 1 iter: 17 23:06:18 -6.49 -4.11 -536.266930 2 1 iter: 18 23:07:19 -6.67 -4.12 -536.266005 2 1 iter: 19 23:08:21 -6.89 -4.26 -536.266192 2 1 iter: 20 23:09:23 -6.77 -4.38 -536.266121 2 1 iter: 21 23:10:24 -6.99 -4.63 -536.266125 2 1 iter: 22 23:11:26 -7.42 -4.60 -536.265594 2 1 Converged after 22 iterations. Dipole moment: (-67.387685, -54.094370, -0.541786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +419.201876 Potential: -585.055145 External: +0.000000 XC: -393.880988 Entropy (-ST): -1.802408 Local: +24.369868 -------------------------- Free energy: -537.166798 Extrapolated: -536.265594 Dipole-layer corrected work functions: 5.685126, 7.328859 eV Fermi level: -6.50699 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55502 0.41187 0 342 -6.52213 0.35851 0 343 -6.47098 0.27396 0 344 -6.41851 0.19478 1 341 -6.57341 0.44014 1 342 -6.55739 0.41560 1 343 -6.51087 0.33980 1 344 -6.46334 0.26171 No gap Forces in eV/Ang: 0 O -0.00153 -0.00190 -0.32903 1 O -0.00116 -0.01276 0.45254 2 O -0.45506 0.00008 -0.66470 3 O 0.45429 0.00008 -0.66581 4 O -0.00542 -0.01509 0.03594 5 O -0.00949 0.05334 0.25356 6 O 0.00722 0.00013 -0.08185 7 O -0.00804 0.00023 -0.08271 8 O 0.03558 0.01688 -0.03281 9 O -0.02049 0.02784 0.02038 10 O -0.04106 -0.00127 0.05599 11 O 0.03303 0.00360 -0.00396 12 O 0.00609 -0.10508 -0.00643 13 O 0.11513 -0.02342 -0.06029 14 O -0.00148 0.00195 -0.32947 15 O -0.00133 0.01275 0.45219 16 O -0.45265 -0.00528 -0.65613 17 O 0.45325 -0.00579 -0.65711 18 O -0.00710 0.01482 0.03729 19 O -0.01053 -0.05265 0.24945 20 O -0.03085 -0.01019 -0.04340 21 O 0.02896 -0.01078 -0.04584 22 O 0.02470 -0.00548 -0.03570 23 O -0.01261 -0.01663 -0.00822 24 O 0.00386 0.01382 0.00398 25 O 0.00876 0.01981 -0.02051 26 O 0.00281 0.11579 0.00363 27 O 0.15081 -0.00754 0.04374 28 O -0.16464 -0.06570 0.03438 29 O -0.00052 0.00024 -0.32158 30 O -0.00257 -0.00008 0.48863 31 O -0.45273 0.00520 -0.65609 32 O 0.45331 0.00573 -0.65710 33 O 0.00730 -0.00195 0.16831 34 O -0.00392 0.00165 0.35370 35 O -0.03060 0.01055 -0.04364 36 O 0.02884 0.01103 -0.04637 37 O 0.00028 -0.01023 -0.09296 38 O 0.01968 -0.00188 -0.09811 39 O 0.00261 -0.01124 0.00312 40 O 0.01122 -0.01994 -0.02655 41 O 0.05222 -0.00743 0.01099 42 O 0.11480 0.02088 0.06524 43 O -0.15655 0.06370 0.03648 44 O 0.00100 0.00722 1.43574 45 O 0.00097 -0.00719 1.43559 46 O 0.00153 -0.00021 1.40828 47 Ru -0.00107 0.00278 1.63758 48 Ru -0.00042 0.00026 -2.41846 49 Ru 0.00966 0.07529 0.14754 50 Ru 0.00816 -0.00134 -0.39683 51 Ru -0.00890 -0.01907 0.02268 52 Ru 0.03949 -0.00194 -0.00003 53 Ru -0.07299 -0.07964 0.04212 54 Ru 0.07189 0.00597 -0.02509 55 Ru -0.00107 -0.00257 1.63743 56 Ru -0.00206 0.04089 -2.39318 57 Ru 0.01042 -0.07453 0.14731 58 Ru 0.00598 0.08413 -0.35685 59 Ru -0.00637 0.01971 0.02149 60 Ru 0.01674 -0.04737 0.08208 61 Ru -0.07673 0.11390 0.04266 62 Ru -0.06411 0.01436 0.03358 63 Ru -0.00056 -0.00019 1.63479 64 Ru -0.00204 -0.04119 -2.39304 65 Ru 0.00544 0.00070 0.04680 66 Ru 0.00589 -0.08320 -0.35512 67 Ru 0.01824 -0.00032 -0.06937 68 Ru 0.01556 0.04737 0.08054 69 Ru -0.06481 -0.02270 0.04584 70 O -0.07597 0.02127 0.20738 71 O 0.07123 -0.00342 0.04831 72 O 0.08182 -0.00050 0.02534 73 O -0.19382 -0.03468 0.17318 74 Ti -0.10435 -0.00630 0.22042 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198339 0.004575 20.148014 ( 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 -0.014158 -0.042052 23.358567 ( 0.0000, 0.0000, 0.0000) 9 O 3.217690 -0.012502 22.685871 ( 0.0000, 0.0000, 0.0000) 10 O 1.246975 1.554699 21.402496 ( 0.0000, 0.0000, 0.0000) 11 O 5.145006 1.554453 21.409769 ( 0.0000, 0.0000, 0.0000) 12 O 0.038040 0.037385 25.819933 ( 0.0000, 0.0000, 0.0000) 13 O 4.437159 1.556482 24.596652 ( 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 3.198419 3.104766 20.148153 ( 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 -0.011999 3.150612 23.356572 ( 0.0000, 0.0000, 0.0000) 23 O 3.215412 3.120912 22.685441 ( 0.0000, 0.0000, 0.0000) 24 O 1.237325 4.662268 21.400248 ( 0.0000, 0.0000, 0.0000) 25 O 5.160113 4.666745 21.392873 ( 0.0000, 0.0000, 0.0000) 26 O 0.037706 3.072287 25.824234 ( 0.0000, 0.0000, 0.0000) 27 O 4.447544 4.626118 24.682286 ( 0.0000, 0.0000, 0.0000) 28 O 1.988528 4.664913 24.620925 ( 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 3.195205 6.217848 20.148577 ( 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 -0.012966 6.219968 23.375933 ( 0.0000, 0.0000, 0.0000) 38 O 3.213112 6.218008 22.542120 ( 0.0000, 0.0000, 0.0000) 39 O 1.237589 7.773860 21.400091 ( 0.0000, 0.0000, 0.0000) 40 O 5.160078 7.769413 21.392803 ( 0.0000, 0.0000, 0.0000) 41 O 0.013280 6.217046 25.715671 ( 0.0000, 0.0000, 0.0000) 42 O 4.448096 7.805932 24.688866 ( 0.0000, 0.0000, 0.0000) 43 O 1.991090 7.768722 24.624190 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003112 -0.000167 21.404995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193936 1.554580 21.438780 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201671 -0.026057 24.803952 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014518 1.557623 24.667979 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002852 3.109579 21.404420 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197652 4.660660 21.415493 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199675 3.135928 24.801967 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028098 4.611469 24.703333 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001422 6.218140 21.438498 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197889 7.774386 21.415292 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.029621 7.822621 24.703938 ( 0.0000, 0.0000, 0.0000) 70 O 3.224006 6.204793 26.701257 ( 0.0000, 0.0000, 0.0000) 71 O 3.067293 2.969223 26.476342 ( 0.0000, 0.0000, 0.0000) 72 O 3.065660 0.142335 26.478593 ( 0.0000, 0.0000, 0.0000) 73 O 1.965151 1.562525 24.481977 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.236874 6.214666 25.059906 ( 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 23:13:40 -1.81 +inf -536.730937 3 1 iter: 2 23:14:41 -1.83 -2.32 -576.086659 3 1 iter: 3 23:15:43 -2.07 -1.38 -536.356856 4 1 iter: 4 23:16:45 -2.78 -2.65 -536.304872 3 1 iter: 5 23:17:46 -3.37 -3.01 -536.298067 3 1 iter: 6 23:18:48 -3.77 -3.03 -536.300024 3 1 iter: 7 23:19:49 -4.34 -3.17 -536.288366 3 1 iter: 8 23:20:51 -4.36 -3.10 -536.291295 2 1 iter: 9 23:21:53 -4.66 -3.31 -536.287701 2 1 iter: 10 23:22:54 -4.77 -3.45 -536.284431 2 1 iter: 11 23:23:56 -4.78 -3.27 -536.294741 3 1 iter: 12 23:24:57 -4.91 -3.23 -536.298189 3 1 iter: 13 23:25:59 -5.26 -3.29 -536.287198 3 1 iter: 14 23:27:00 -5.50 -3.74 -536.286261 2 1 iter: 15 23:28:02 -5.84 -3.92 -536.287677 2 1 iter: 16 23:29:03 -5.93 -3.81 -536.284999 2 1 iter: 17 23:30:05 -6.34 -3.81 -536.285840 2 1 iter: 18 23:31:06 -6.04 -4.06 -536.286612 2 1 iter: 19 23:32:08 -6.22 -3.97 -536.286798 2 1 iter: 20 23:33:10 -6.04 -4.06 -536.285772 2 1 iter: 21 23:34:11 -6.12 -4.17 -536.286725 2 1 iter: 22 23:35:13 -6.52 -4.43 -536.286527 2 1 iter: 23 23:36:14 -6.92 -4.52 -536.286106 2 1 iter: 24 23:37:16 -7.06 -4.56 -536.286557 2 1 iter: 25 23:38:17 -7.14 -4.62 -536.286848 2 1 iter: 26 23:39:19 -7.60 -4.34 -536.286406 2 1 Converged after 26 iterations. Dipole moment: (-65.184427, -52.467478, -0.543837) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +419.374328 Potential: -585.238563 External: +0.000000 XC: -393.911701 Entropy (-ST): -1.789795 Local: +24.384428 -------------------------- Free energy: -537.181304 Extrapolated: -536.286406 Dipole-layer corrected work functions: 5.684451, 7.334405 eV Fermi level: -6.50943 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55820 0.41304 0 342 -6.52931 0.36637 0 343 -6.47271 0.27282 0 344 -6.42067 0.19440 1 341 -6.57962 0.44574 1 342 -6.56107 0.41755 1 343 -6.51386 0.34072 1 344 -6.46696 0.26360 No gap Forces in eV/Ang: 0 O -0.00136 -0.00095 -0.33025 1 O -0.00123 -0.01252 0.44866 2 O -0.45461 0.00000 -0.66427 3 O 0.45397 0.00001 -0.66523 4 O -0.00645 -0.03309 0.05550 5 O 0.00329 0.06145 0.23599 6 O 0.00828 0.00019 -0.08624 7 O -0.00884 0.00027 -0.08455 8 O 0.10503 0.12057 -0.03719 9 O -0.05749 0.05514 0.10305 10 O -0.04747 -0.00231 0.06687 11 O 0.03960 0.00341 0.01272 12 O -0.00379 -0.15902 0.01300 13 O 0.11568 -0.01752 -0.04296 14 O -0.00131 0.00117 -0.33052 15 O -0.00140 0.01241 0.44870 16 O -0.45229 -0.00552 -0.65570 17 O 0.45276 -0.00599 -0.65650 18 O -0.00842 0.02922 0.05759 19 O 0.00207 -0.05912 0.23330 20 O -0.02958 -0.01166 -0.04526 21 O 0.02687 -0.01327 -0.04749 22 O 0.07669 -0.11411 -0.03820 23 O -0.04708 -0.04610 0.06895 24 O -0.03246 0.00908 0.01982 25 O -0.03403 -0.01488 0.02812 26 O -0.01932 0.17979 0.04608 27 O 0.09422 -0.04008 0.03733 28 O -0.17647 -0.02146 -0.01321 29 O -0.00077 0.00047 -0.31874 30 O -0.00160 0.00005 0.48556 31 O -0.45240 0.00554 -0.65565 32 O 0.45276 0.00600 -0.65651 33 O 0.00929 -0.00328 0.19753 34 O 0.01699 0.00208 0.33309 35 O -0.02932 0.01214 -0.04543 36 O 0.02684 0.01368 -0.04782 37 O 0.07501 -0.00838 -0.16134 38 O 0.01249 -0.00453 -0.12868 39 O -0.03429 -0.00801 0.01916 40 O -0.03322 0.01195 0.02317 41 O 0.05572 -0.00706 0.21585 42 O 0.06988 0.09465 0.01302 43 O -0.18822 0.03917 -0.01735 44 O 0.00065 0.00787 1.43816 45 O 0.00057 -0.00800 1.43805 46 O 0.00141 -0.00011 1.41167 47 Ru -0.00066 0.00320 1.63734 48 Ru 0.00038 0.00010 -2.41444 49 Ru 0.00872 0.07977 0.14789 50 Ru 0.00563 -0.00134 -0.39805 51 Ru -0.00010 -0.00813 0.03005 52 Ru 0.03126 -0.00503 -0.00594 53 Ru 0.01321 0.10674 0.07962 54 Ru 0.01593 -0.00110 -0.03469 55 Ru -0.00069 -0.00313 1.63710 56 Ru -0.00165 0.04009 -2.39019 57 Ru 0.00963 -0.07835 0.14872 58 Ru 0.00374 0.09030 -0.35802 59 Ru -0.00114 0.00939 0.02307 60 Ru 0.01316 -0.09612 0.08299 61 Ru 0.02359 -0.10518 0.08858 62 Ru -0.11694 0.05488 0.01866 63 Ru -0.00035 -0.00007 1.63390 64 Ru -0.00157 -0.04028 -2.39014 65 Ru 0.00294 0.00061 0.01457 66 Ru 0.00356 -0.08995 -0.35668 67 Ru 0.01862 -0.00125 -0.09299 68 Ru 0.00971 0.10768 0.08944 69 Ru -0.12556 -0.06493 0.03054 70 O -0.04319 -0.01181 0.23464 71 O 0.09576 0.03473 0.07078 72 O 0.08013 -0.00187 0.03819 73 O -0.12340 -0.09601 -0.00801 74 Ti -0.07901 0.00470 0.11854 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198258 0.004180 20.148687 ( 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 -0.013887 -0.041401 23.357701 ( 0.0000, 0.0000, 0.0000) 9 O 3.217399 -0.012123 22.686870 ( 0.0000, 0.0000, 0.0000) 10 O 1.246153 1.554665 21.404090 ( 0.0000, 0.0000, 0.0000) 11 O 5.145814 1.554535 21.409655 ( 0.0000, 0.0000, 0.0000) 12 O 0.037253 0.035132 25.820250 ( 0.0000, 0.0000, 0.0000) 13 O 4.438937 1.556059 24.595121 ( 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 3.198300 3.105133 20.148868 ( 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 -0.012048 3.150115 23.355628 ( 0.0000, 0.0000, 0.0000) 23 O 3.215209 3.120682 22.685810 ( 0.0000, 0.0000, 0.0000) 24 O 1.237204 4.662518 21.400371 ( 0.0000, 0.0000, 0.0000) 25 O 5.159827 4.667053 21.392212 ( 0.0000, 0.0000, 0.0000) 26 O 0.036714 3.074712 25.825040 ( 0.0000, 0.0000, 0.0000) 27 O 4.449800 4.625727 24.684094 ( 0.0000, 0.0000, 0.0000) 28 O 1.985122 4.663929 24.621548 ( 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 3.195248 6.217799 20.151541 ( 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 -0.012543 6.219813 23.373421 ( 0.0000, 0.0000, 0.0000) 38 O 3.213695 6.217958 22.538869 ( 0.0000, 0.0000, 0.0000) 39 O 1.237448 7.773673 21.400194 ( 0.0000, 0.0000, 0.0000) 40 O 5.159807 7.769082 21.392012 ( 0.0000, 0.0000, 0.0000) 41 O 0.014263 6.216884 25.717184 ( 0.0000, 0.0000, 0.0000) 42 O 4.449859 7.806915 24.690576 ( 0.0000, 0.0000, 0.0000) 43 O 1.987668 7.769834 24.624835 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003154 -0.000494 21.405372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194745 1.554500 21.438901 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200567 -0.026892 24.805451 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014962 1.557673 24.667074 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002876 3.109941 21.404719 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198102 4.659568 21.416989 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198589 3.137107 24.803664 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.026302 4.611524 24.704088 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000844 6.218138 21.437081 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198300 7.775590 21.416831 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.027782 7.822381 24.704937 ( 0.0000, 0.0000, 0.0000) 70 O 3.222305 6.204636 26.707587 ( 0.0000, 0.0000, 0.0000) 71 O 3.070896 2.970975 26.478276 ( 0.0000, 0.0000, 0.0000) 72 O 3.069199 0.140804 26.480196 ( 0.0000, 0.0000, 0.0000) 73 O 1.961689 1.561180 24.484216 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.234924 6.214535 25.066098 ( 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 23:41:33 -3.08 +inf -536.395396 3 1 iter: 2 23:42:35 -2.28 -2.50 -552.558434 3 1 iter: 3 23:43:36 -2.41 -1.52 -536.333244 3 1 iter: 4 23:44:38 -3.23 -2.91 -536.338321 3 1 iter: 5 23:45:40 -3.82 -2.87 -536.315198 3 1 iter: 6 23:46:42 -4.23 -3.17 -536.303950 3 1 iter: 7 23:47:43 -4.47 -3.40 -536.294419 2 1 iter: 8 23:48:45 -5.24 -3.63 -536.306300 2 1 iter: 9 23:49:46 -5.17 -3.30 -536.294344 2 1 iter: 10 23:50:48 -5.43 -3.78 -536.294301 2 1 iter: 11 23:51:52 -5.53 -3.90 -536.296646 2 1 iter: 12 23:52:55 -5.63 -3.96 -536.295656 2 1 iter: 13 23:53:57 -6.03 -4.04 -536.294246 2 1 iter: 14 23:54:59 -6.28 -3.90 -536.295170 2 1 iter: 15 23:56:00 -6.70 -4.50 -536.294737 2 1 iter: 16 23:57:02 -7.09 -4.32 -536.294804 2 1 iter: 17 23:58:04 -7.13 -4.35 -536.295649 2 1 iter: 18 23:59:05 -7.06 -4.50 -536.294969 2 1 iter: 19 00:00:06 -7.02 -4.57 -536.295186 2 1 iter: 20 00:01:08 -7.07 -4.68 -536.295461 2 1 iter: 21 00:02:10 -7.42 -4.74 -536.295478 2 1 Converged after 21 iterations. Dipole moment: (-65.087300, -52.272904, -0.542890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +419.085933 Potential: -585.006483 External: +0.000000 XC: -393.864602 Entropy (-ST): -1.790070 Local: +24.384709 -------------------------- Free energy: -537.190513 Extrapolated: -536.295478 Dipole-layer corrected work functions: 5.684392, 7.331475 eV Fermi level: -6.50793 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55569 0.41144 0 342 -6.52781 0.36636 0 343 -6.47173 0.27365 0 344 -6.41919 0.19443 1 341 -6.57842 0.44617 1 342 -6.55847 0.41582 1 343 -6.51249 0.34093 1 344 -6.46532 0.26337 No gap Forces in eV/Ang: 0 O -0.00120 -0.00060 -0.32923 1 O -0.00097 -0.01233 0.45180 2 O -0.45483 -0.00001 -0.66397 3 O 0.45417 -0.00000 -0.66486 4 O -0.00772 -0.02406 0.04499 5 O 0.00489 0.06164 0.24047 6 O 0.00834 0.00024 -0.08534 7 O -0.00904 0.00031 -0.08290 8 O 0.09603 0.09103 -0.00627 9 O -0.05469 0.05093 0.11519 10 O -0.03401 -0.00226 0.07246 11 O 0.03129 0.00278 0.01444 12 O -0.00806 -0.12587 0.00326 13 O 0.05251 -0.00865 -0.04059 14 O -0.00118 0.00091 -0.32951 15 O -0.00111 0.01231 0.45183 16 O -0.45249 -0.00549 -0.65528 17 O 0.45291 -0.00590 -0.65603 18 O -0.00918 0.02047 0.04807 19 O 0.00397 -0.05896 0.23701 20 O -0.03113 -0.01026 -0.04426 21 O 0.02821 -0.01166 -0.04568 22 O 0.07118 -0.09034 -0.00914 23 O -0.04551 -0.04711 0.09055 24 O -0.02501 0.00392 0.02042 25 O -0.01889 -0.01875 0.02452 26 O -0.02676 0.14189 0.03341 27 O -0.00370 0.00243 0.04005 28 O -0.08974 0.00404 -0.00311 29 O -0.00080 0.00045 -0.31881 30 O -0.00131 -0.00008 0.49066 31 O -0.45259 0.00552 -0.65527 32 O 0.45290 0.00593 -0.65606 33 O 0.01063 -0.00234 0.15301 34 O 0.02136 0.00196 0.32122 35 O -0.03077 0.01066 -0.04458 36 O 0.02810 0.01200 -0.04603 37 O 0.05816 -0.00451 -0.12070 38 O 0.01438 -0.00304 -0.07217 39 O -0.02666 -0.00286 0.02102 40 O -0.01924 0.01664 0.02081 41 O 0.04299 -0.00534 0.18966 42 O -0.01456 0.04007 0.01800 43 O -0.10311 0.00789 -0.00497 44 O 0.00058 0.00771 1.43783 45 O 0.00051 -0.00786 1.43755 46 O 0.00144 -0.00007 1.41067 47 Ru -0.00062 0.00332 1.63778 48 Ru 0.00042 0.00028 -2.41284 49 Ru 0.00722 0.07735 0.14973 50 Ru 0.00612 -0.00148 -0.39807 51 Ru 0.00640 0.00089 0.02312 52 Ru 0.01347 -0.00579 0.00910 53 Ru 0.02744 0.14468 0.05134 54 Ru -0.02044 -0.00046 -0.00581 55 Ru -0.00065 -0.00323 1.63754 56 Ru -0.00167 0.04022 -2.38777 57 Ru 0.00801 -0.07635 0.15097 58 Ru 0.00359 0.08737 -0.36170 59 Ru 0.00409 -0.00027 0.01639 60 Ru 0.00056 -0.07675 0.06105 61 Ru 0.04152 -0.16096 0.05708 62 Ru -0.09557 0.04918 -0.00003 63 Ru -0.00031 -0.00007 1.63452 64 Ru -0.00158 -0.04057 -2.38792 65 Ru 0.00130 0.00102 0.04170 66 Ru 0.00340 -0.08692 -0.36030 67 Ru 0.00605 -0.00094 -0.08067 68 Ru -0.00247 0.08904 0.07050 69 Ru -0.10493 -0.05994 0.00306 70 O -0.05897 -0.02005 0.17965 71 O 0.09401 0.01880 0.06570 72 O 0.08672 0.00087 0.04591 73 O -0.04753 -0.05761 0.00837 74 Ti -0.08967 0.00670 0.10001 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197938 0.003229 20.150683 ( 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 -0.014589 -0.041536 23.355731 ( 0.0000, 0.0000, 0.0000) 9 O 3.217122 -0.011417 22.691656 ( 0.0000, 0.0000, 0.0000) 10 O 1.243653 1.554542 21.411560 ( 0.0000, 0.0000, 0.0000) 11 O 5.148754 1.554854 21.408976 ( 0.0000, 0.0000, 0.0000) 12 O 0.033263 0.029241 25.821738 ( 0.0000, 0.0000, 0.0000) 13 O 4.441178 1.554822 24.588247 ( 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 3.197852 3.106005 20.151088 ( 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 -0.013698 3.150525 23.353261 ( 0.0000, 0.0000, 0.0000) 23 O 3.215014 3.120167 22.688579 ( 0.0000, 0.0000, 0.0000) 24 O 1.237323 4.663303 21.400733 ( 0.0000, 0.0000, 0.0000) 25 O 5.159454 4.668595 21.388280 ( 0.0000, 0.0000, 0.0000) 26 O 0.031764 3.080997 25.828340 ( 0.0000, 0.0000, 0.0000) 27 O 4.452471 4.627956 24.693282 ( 0.0000, 0.0000, 0.0000) 28 O 1.976439 4.662357 24.625533 ( 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 3.195353 6.217649 20.159939 ( 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 -0.012138 6.219420 23.365246 ( 0.0000, 0.0000, 0.0000) 38 O 3.216410 6.217845 22.530025 ( 0.0000, 0.0000, 0.0000) 39 O 1.237509 7.773182 21.400533 ( 0.0000, 0.0000, 0.0000) 40 O 5.159439 7.767518 21.387596 ( 0.0000, 0.0000, 0.0000) 41 O 0.017720 6.216273 25.720419 ( 0.0000, 0.0000, 0.0000) 42 O 4.451353 7.806238 24.699477 ( 0.0000, 0.0000, 0.0000) 43 O 1.978884 7.771545 24.629091 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002877 -0.001567 21.405976 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197327 1.554134 21.439813 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197711 -0.027463 24.810728 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012827 1.557877 24.665111 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002576 3.111158 21.405018 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199637 4.656401 21.420940 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195902 3.137896 24.809242 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.019415 4.611238 24.705628 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001118 6.218166 21.432240 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199715 7.779289 21.421110 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.020762 7.821804 24.707037 ( 0.0000, 0.0000, 0.0000) 70 O 3.213741 6.203421 26.734372 ( 0.0000, 0.0000, 0.0000) 71 O 3.087475 2.978668 26.486074 ( 0.0000, 0.0000, 0.0000) 72 O 3.086187 0.133217 26.487494 ( 0.0000, 0.0000, 0.0000) 73 O 1.951847 1.558269 24.498000 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.226310 6.213958 25.092792 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:04:24 -1.97 +inf -537.518281 3 1 iter: 2 00:05:25 -1.26 -2.02 -664.967016 36 1 iter: 3 00:06:27 -1.64 -1.11 -545.781776 37 1 iter: 4 00:07:29 -1.63 -1.66 -536.924380 3 1 iter: 5 00:08:31 -2.44 -2.16 -536.535559 4 1 iter: 6 00:09:32 -3.05 -2.45 -536.432541 3 1 iter: 7 00:10:34 -3.20 -2.68 -536.374209 3 1 iter: 8 00:11:35 -3.62 -2.76 -536.329918 3 1 iter: 9 00:12:37 -3.84 -3.08 -536.374903 3 1 iter: 10 00:13:38 -3.83 -2.77 -536.315071 3 1 iter: 11 00:14:40 -4.21 -3.36 -536.318354 2 1 iter: 12 00:15:42 -4.38 -3.32 -536.319258 3 1 iter: 13 00:16:43 -4.61 -3.35 -536.319609 3 1 iter: 14 00:17:45 -4.54 -3.26 -536.307813 2 1 iter: 15 00:18:46 -4.73 -3.18 -536.312942 2 1 iter: 16 00:19:48 -4.81 -3.64 -536.311094 2 1 iter: 17 00:20:49 -4.99 -3.85 -536.308348 2 1 iter: 18 00:21:51 -5.33 -3.57 -536.309840 3 1 iter: 19 00:22:53 -5.73 -3.62 -536.309645 3 1 iter: 20 00:23:54 -5.95 -3.89 -536.310015 2 1 iter: 21 00:24:56 -5.22 -3.97 -536.312078 2 1 iter: 22 00:25:57 -5.80 -4.10 -536.311636 2 1 iter: 23 00:26:59 -6.22 -4.18 -536.310356 2 1 iter: 24 00:28:01 -6.05 -4.14 -536.312488 2 1 iter: 25 00:29:02 -6.54 -4.00 -536.311168 2 1 iter: 26 00:30:04 -6.34 -4.44 -536.310503 2 1 iter: 27 00:31:05 -6.83 -4.41 -536.310266 2 1 iter: 28 00:32:07 -7.07 -4.12 -536.310995 2 1 iter: 29 00:33:09 -7.22 -4.90 -536.310943 2 1 iter: 30 00:34:10 -7.25 -5.01 -536.311127 1 1 iter: 31 00:35:12 -7.70 -5.07 -536.311159 2 1 Converged after 31 iterations. Dipole moment: (-64.203284, -51.596445, -0.543788) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +417.830279 Potential: -583.981060 External: +0.000000 XC: -393.642066 Entropy (-ST): -1.790662 Local: +24.377019 -------------------------- Free energy: -537.206490 Extrapolated: -536.311159 Dipole-layer corrected work functions: 5.684695, 7.334501 eV Fermi level: -6.50960 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55366 0.40561 0 342 -6.53060 0.36821 0 343 -6.47491 0.27609 0 344 -6.42069 0.19421 1 341 -6.58156 0.44835 1 342 -6.55644 0.41001 1 343 -6.51407 0.34079 1 344 -6.46697 0.26334 No gap Forces in eV/Ang: 0 O -0.00074 0.00042 -0.32911 1 O -0.00049 -0.01133 0.46002 2 O -0.45489 -0.00006 -0.66487 3 O 0.45426 -0.00006 -0.66555 4 O -0.00719 -0.00584 0.01800 5 O 0.00944 0.06437 0.24462 6 O 0.00840 0.00044 -0.08099 7 O -0.00914 0.00046 -0.07853 8 O 0.08007 0.06055 0.05763 9 O -0.04093 0.02924 0.14991 10 O 0.02507 -0.00173 0.03101 11 O 0.00119 -0.00040 0.01040 12 O -0.02691 -0.06972 -0.02314 13 O -0.05113 0.00933 -0.00602 14 O -0.00082 0.00009 -0.32946 15 O -0.00050 0.01165 0.45975 16 O -0.45242 -0.00543 -0.65581 17 O 0.45276 -0.00566 -0.65647 18 O -0.00744 0.00246 0.02435 19 O 0.00951 -0.06087 0.23900 20 O -0.03417 -0.00595 -0.03883 21 O 0.03144 -0.00738 -0.03988 22 O 0.06624 -0.07162 0.05527 23 O -0.04121 -0.03730 0.13635 24 O -0.01488 -0.01193 0.01713 25 O 0.00534 -0.04915 0.02886 26 O -0.03953 0.07483 -0.00323 27 O -0.19022 0.05643 0.00449 28 O 0.06548 0.03325 0.04017 29 O -0.00092 0.00042 -0.32087 30 O -0.00052 -0.00042 0.50471 31 O -0.45252 0.00550 -0.65589 32 O 0.45274 0.00573 -0.65659 33 O 0.00314 0.00091 -0.01922 34 O 0.03031 0.00181 0.28461 35 O -0.03333 0.00604 -0.03959 36 O 0.03090 0.00743 -0.04036 37 O 0.03989 0.00638 0.01729 38 O -0.01572 0.00129 0.08525 39 O -0.01651 0.01170 0.01980 40 O 0.00239 0.04874 0.02842 41 O 0.00074 -0.00230 0.14406 42 O -0.17501 -0.05189 0.01360 43 O 0.04868 -0.03558 0.03440 44 O 0.00036 0.00724 1.43874 45 O 0.00029 -0.00746 1.43790 46 O 0.00167 0.00009 1.40950 47 Ru -0.00035 0.00366 1.63690 48 Ru 0.00064 0.00087 -2.41232 49 Ru 0.00484 0.07146 0.15257 50 Ru 0.00510 -0.00207 -0.39969 51 Ru 0.01324 0.01965 0.00928 52 Ru -0.02074 -0.00574 0.04687 53 Ru 0.04190 0.13652 0.03421 54 Ru -0.09317 0.00140 0.04645 55 Ru -0.00038 -0.00356 1.63661 56 Ru -0.00179 0.04116 -2.38549 57 Ru 0.00510 -0.07219 0.15572 58 Ru 0.00117 0.07948 -0.37138 59 Ru 0.00993 -0.01994 0.00446 60 Ru -0.01649 0.00389 0.02182 61 Ru 0.06088 -0.17739 0.03114 62 Ru -0.03296 0.03824 -0.01311 63 Ru -0.00006 -0.00006 1.63367 64 Ru -0.00164 -0.04207 -2.38646 65 Ru -0.00047 0.00214 0.10280 66 Ru 0.00086 -0.07867 -0.36945 67 Ru -0.02690 0.00007 -0.04479 68 Ru -0.01711 0.00528 0.03422 69 Ru -0.04566 -0.05307 -0.02971 70 O -0.03873 -0.00785 0.05908 71 O 0.06899 -0.04236 0.04145 72 O 0.05807 0.04746 0.02554 73 O 0.14428 -0.00533 0.04206 74 Ti -0.10794 0.02359 0.05670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197583 0.002603 20.152259 ( 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 -0.012303 -0.039249 23.356022 ( 0.0000, 0.0000, 0.0000) 9 O 3.215797 -0.009918 22.696642 ( 0.0000, 0.0000, 0.0000) 10 O 1.242924 1.554452 21.415054 ( 0.0000, 0.0000, 0.0000) 11 O 5.150149 1.554989 21.409002 ( 0.0000, 0.0000, 0.0000) 12 O 0.032502 0.024759 25.821356 ( 0.0000, 0.0000, 0.0000) 13 O 4.442244 1.554347 24.584996 ( 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 3.197433 3.106531 20.152871 ( 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 -0.012102 3.148198 23.353370 ( 0.0000, 0.0000, 0.0000) 23 O 3.213744 3.118641 22.692370 ( 0.0000, 0.0000, 0.0000) 24 O 1.237123 4.663484 21.401295 ( 0.0000, 0.0000, 0.0000) 25 O 5.159069 4.668201 21.387615 ( 0.0000, 0.0000, 0.0000) 26 O 0.030422 3.085721 25.829066 ( 0.0000, 0.0000, 0.0000) 27 O 4.451209 4.629733 24.695929 ( 0.0000, 0.0000, 0.0000) 28 O 1.973321 4.662116 24.627936 ( 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 3.195577 6.217592 20.163913 ( 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 -0.010880 6.219307 23.361710 ( 0.0000, 0.0000, 0.0000) 38 O 3.216986 6.217802 22.529745 ( 0.0000, 0.0000, 0.0000) 39 O 1.237252 7.773114 21.401126 ( 0.0000, 0.0000, 0.0000) 40 O 5.159008 7.767874 21.386701 ( 0.0000, 0.0000, 0.0000) 41 O 0.019108 6.215952 25.725852 ( 0.0000, 0.0000, 0.0000) 42 O 4.449722 7.805249 24.702128 ( 0.0000, 0.0000, 0.0000) 43 O 1.975428 7.771816 24.631498 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002506 -0.001656 21.406788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197988 1.553876 21.440976 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197302 -0.025718 24.813139 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011104 1.557977 24.665967 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002243 3.111297 21.405630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199872 4.655361 21.423889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195913 3.135793 24.811805 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015942 4.612614 24.705920 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001439 6.218170 21.428941 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199884 7.780691 21.424393 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.017007 7.819795 24.707315 ( 0.0000, 0.0000, 0.0000) 70 O 3.209864 6.202902 26.744335 ( 0.0000, 0.0000, 0.0000) 71 O 3.093354 2.979125 26.489033 ( 0.0000, 0.0000, 0.0000) 72 O 3.091998 0.132929 26.489830 ( 0.0000, 0.0000, 0.0000) 73 O 1.949845 1.556953 24.506856 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.220121 6.214135 25.102575 ( 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 00:37:25 -2.65 +inf -536.567540 3 1 iter: 2 00:38:27 -1.91 -2.32 -571.292707 4 1 iter: 3 00:39:29 -2.16 -1.36 -537.148214 4 1 iter: 4 00:40:31 -2.67 -2.23 -536.362007 3 1 iter: 5 00:41:32 -3.19 -2.97 -536.340833 3 1 iter: 6 00:42:34 -3.74 -3.00 -536.319351 3 1 iter: 7 00:43:35 -4.23 -3.44 -536.316909 2 1 iter: 8 00:44:37 -4.64 -3.45 -536.366889 3 1 iter: 9 00:45:38 -4.97 -2.85 -536.336786 2 1 iter: 10 00:46:40 -5.02 -3.12 -536.326912 2 1 iter: 11 00:47:42 -5.15 -3.28 -536.320885 2 1 iter: 12 00:48:43 -5.48 -3.60 -536.320788 3 1 iter: 13 00:49:45 -5.41 -3.55 -536.314524 2 1 iter: 14 00:50:46 -5.76 -3.73 -536.319819 2 1 iter: 15 00:51:48 -5.66 -3.70 -536.315676 2 1 iter: 16 00:52:49 -6.05 -4.03 -536.316551 2 1 iter: 17 00:53:51 -6.35 -4.23 -536.318015 2 1 iter: 18 00:54:52 -6.44 -4.03 -536.316010 2 1 iter: 19 00:55:54 -6.74 -4.32 -536.316272 2 1 iter: 20 00:56:55 -7.11 -4.31 -536.316540 2 1 iter: 21 00:57:57 -7.20 -4.65 -536.316358 2 1 iter: 22 00:58:58 -7.31 -4.61 -536.316331 2 1 iter: 23 01:00:00 -7.22 -4.59 -536.316776 2 1 iter: 24 01:01:01 -7.49 -4.82 -536.316634 2 1 Converged after 24 iterations. Dipole moment: (-64.157785, -51.652520, -0.544666) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +416.963125 Potential: -583.257103 External: +0.000000 XC: -393.493439 Entropy (-ST): -1.794410 Local: +24.367988 -------------------------- Free energy: -537.213839 Extrapolated: -536.316634 Dipole-layer corrected work functions: 5.684611, 7.337080 eV Fermi level: -6.51085 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55379 0.40383 0 342 -6.52943 0.36422 0 343 -6.47697 0.27741 0 344 -6.42185 0.19409 1 341 -6.58191 0.44702 1 342 -6.55652 0.40816 1 343 -6.51528 0.34072 1 344 -6.46821 0.26333 No gap Forces in eV/Ang: 0 O -0.00064 0.00071 -0.32599 1 O -0.00017 -0.01075 0.46371 2 O -0.45529 -0.00008 -0.66517 3 O 0.45475 -0.00009 -0.66572 4 O -0.00477 0.00645 -0.00062 5 O 0.01081 0.06457 0.25103 6 O 0.00710 0.00061 -0.07767 7 O -0.00811 0.00060 -0.07578 8 O 0.05500 0.02728 0.07781 9 O -0.02487 0.00781 0.13979 10 O 0.06148 -0.00107 -0.01297 11 O -0.02024 -0.00290 0.00888 12 O -0.03702 -0.02136 -0.03878 13 O -0.08456 0.01568 0.02196 14 O -0.00077 -0.00014 -0.32641 15 O -0.00012 0.01136 0.46320 16 O -0.45287 -0.00539 -0.65610 17 O 0.45323 -0.00555 -0.65668 18 O -0.00403 -0.00925 0.00636 19 O 0.01136 -0.06082 0.24398 20 O -0.03613 -0.00460 -0.03601 21 O 0.03345 -0.00554 -0.03693 22 O 0.04987 -0.04252 0.07434 23 O -0.02977 -0.01600 0.13142 24 O -0.00740 -0.01817 0.01198 25 O 0.01860 -0.05531 0.03232 26 O -0.04184 0.02320 -0.02426 27 O -0.22073 0.06051 -0.00295 28 O 0.10747 0.00939 0.05479 29 O -0.00090 0.00040 -0.31939 30 O -0.00032 -0.00061 0.51081 31 O -0.45296 0.00548 -0.65624 32 O 0.45321 0.00566 -0.65685 33 O -0.00599 0.00368 -0.10153 34 O 0.03099 0.00169 0.26261 35 O -0.03497 0.00440 -0.03716 36 O 0.03259 0.00533 -0.03760 37 O 0.02841 0.00998 0.08526 38 O -0.02229 0.00355 0.11190 39 O -0.00811 0.01740 0.01565 40 O 0.01554 0.05741 0.03528 41 O -0.00129 -0.00258 0.07364 42 O -0.19627 -0.07609 0.01921 43 O 0.09097 -0.01841 0.04760 44 O 0.00031 0.00701 1.43678 45 O 0.00025 -0.00723 1.43551 46 O 0.00178 0.00017 1.40686 47 Ru -0.00031 0.00375 1.63948 48 Ru 0.00043 0.00125 -2.41198 49 Ru 0.00377 0.06706 0.16366 50 Ru 0.00476 -0.00238 -0.39938 51 Ru 0.01496 0.02551 0.00558 52 Ru -0.03009 -0.00626 0.07376 53 Ru 0.01198 0.06765 0.00694 54 Ru -0.07792 0.00510 0.05831 55 Ru -0.00033 -0.00365 1.63918 56 Ru -0.00195 0.04118 -2.38477 57 Ru 0.00378 -0.06927 0.16823 58 Ru 0.00056 0.07270 -0.37661 59 Ru 0.01279 -0.02657 0.00322 60 Ru -0.02423 0.02529 0.02011 61 Ru 0.02727 -0.10932 0.01225 62 Ru -0.00347 0.02684 -0.00698 63 Ru -0.00000 -0.00005 1.63649 64 Ru -0.00177 -0.04251 -2.38630 65 Ru -0.00078 0.00300 0.13631 66 Ru 0.00021 -0.07161 -0.37432 67 Ru -0.03619 0.00067 -0.01302 68 Ru -0.02385 -0.01952 0.03127 69 Ru -0.01535 -0.04334 -0.02830 70 O -0.06826 -0.00108 0.05583 71 O 0.06712 -0.04717 0.05139 72 O 0.05717 0.04333 0.05828 73 O 0.17625 0.00999 0.05665 74 Ti -0.08663 0.02347 0.05697 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196853 0.001814 20.155224 ( 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 -0.010795 -0.037869 23.357378 ( 0.0000, 0.0000, 0.0000) 9 O 3.214689 -0.008297 22.709674 ( 0.0000, 0.0000, 0.0000) 10 O 1.242530 1.554252 21.424841 ( 0.0000, 0.0000, 0.0000) 11 O 5.153454 1.555321 21.408146 ( 0.0000, 0.0000, 0.0000) 12 O 0.027753 0.017056 25.821126 ( 0.0000, 0.0000, 0.0000) 13 O 4.440471 1.553256 24.575136 ( 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 3.196555 3.107126 20.156464 ( 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 -0.011753 3.146489 23.354140 ( 0.0000, 0.0000, 0.0000) 23 O 3.212178 3.116651 22.702333 ( 0.0000, 0.0000, 0.0000) 24 O 1.237601 4.663847 21.402167 ( 0.0000, 0.0000, 0.0000) 25 O 5.158993 4.668140 21.382941 ( 0.0000, 0.0000, 0.0000) 26 O 0.024439 3.093695 25.831626 ( 0.0000, 0.0000, 0.0000) 27 O 4.444002 4.637871 24.707195 ( 0.0000, 0.0000, 0.0000) 28 O 1.967403 4.661903 24.637588 ( 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 3.195498 6.217547 20.168944 ( 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 -0.009494 6.219214 23.354905 ( 0.0000, 0.0000, 0.0000) 38 O 3.219095 6.217823 22.530714 ( 0.0000, 0.0000, 0.0000) 39 O 1.237627 7.773151 21.402105 ( 0.0000, 0.0000, 0.0000) 40 O 5.158802 7.767994 21.381430 ( 0.0000, 0.0000, 0.0000) 41 O 0.023019 6.214961 25.733412 ( 0.0000, 0.0000, 0.0000) 42 O 4.442022 7.797800 24.714376 ( 0.0000, 0.0000, 0.0000) 43 O 1.968826 7.771530 24.641273 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001321 -0.002183 21.407691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200081 1.553147 21.444886 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195322 -0.024152 24.820391 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003115 1.558384 24.668526 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001070 3.112002 21.406097 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201080 4.654314 21.430072 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194655 3.132866 24.819179 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006536 4.614510 24.706556 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002541 6.218261 21.421633 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200996 7.782605 21.431413 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.007039 7.815938 24.707737 ( 0.0000, 0.0000, 0.0000) 70 O 3.195854 6.201575 26.781131 ( 0.0000, 0.0000, 0.0000) 71 O 3.115653 2.984079 26.498880 ( 0.0000, 0.0000, 0.0000) 72 O 3.114684 0.127629 26.499156 ( 0.0000, 0.0000, 0.0000) 73 O 1.945371 1.555157 24.539400 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.202829 6.214302 25.138644 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:03:15 -1.71 +inf -537.089279 3 1 iter: 2 01:04:17 -1.42 -2.10 -625.543526 36 1 iter: 3 01:05:19 -1.84 -1.19 -545.309233 37 1 iter: 4 01:06:21 -1.82 -1.67 -536.513374 3 1 iter: 5 01:07:22 -2.71 -2.42 -536.457126 4 1 iter: 6 01:08:23 -3.38 -2.57 -536.384348 3 1 iter: 7 01:09:25 -3.59 -2.85 -536.339585 3 1 iter: 8 01:10:27 -4.23 -3.12 -536.354880 3 1 iter: 9 01:11:28 -3.77 -3.02 -536.333929 3 1 iter: 10 01:12:30 -3.99 -3.24 -536.326180 2 1 iter: 11 01:13:32 -4.38 -3.37 -536.348625 2 1 iter: 12 01:14:33 -4.61 -3.03 -536.334362 3 1 iter: 13 01:15:35 -4.79 -3.31 -536.328929 3 1 iter: 14 01:16:36 -4.67 -3.34 -536.326954 3 1 iter: 15 01:17:38 -4.53 -3.63 -536.326255 2 1 iter: 16 01:18:39 -4.83 -3.75 -536.324057 2 1 iter: 17 01:19:41 -5.35 -3.69 -536.330143 2 1 iter: 18 01:20:43 -5.47 -3.54 -536.324979 2 1 iter: 19 01:21:44 -5.87 -3.77 -536.324363 2 1 iter: 20 01:22:46 -5.60 -3.86 -536.324294 2 1 iter: 21 01:23:47 -5.61 -3.82 -536.325227 2 1 iter: 22 01:24:49 -5.72 -4.18 -536.325170 2 1 iter: 23 01:25:51 -5.91 -4.19 -536.326288 2 1 iter: 24 01:26:52 -6.47 -4.31 -536.325717 2 1 iter: 25 01:27:53 -6.81 -4.48 -536.326705 2 1 iter: 26 01:28:55 -7.00 -4.29 -536.326576 2 1 iter: 27 01:29:56 -6.94 -4.29 -536.326057 2 1 iter: 28 01:30:58 -7.35 -4.73 -536.325858 2 1 iter: 29 01:32:00 -7.75 -4.84 -536.325715 2 1 Converged after 29 iterations. Dipole moment: (-63.062341, -51.248287, -0.549742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +414.369577 Potential: -581.104904 External: +0.000000 XC: -393.037149 Entropy (-ST): -1.798529 Local: +24.346026 -------------------------- Free energy: -537.224979 Extrapolated: -536.325715 Dipole-layer corrected work functions: 5.685175, 7.353045 eV Fermi level: -6.51911 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55985 0.40031 0 342 -6.53353 0.35733 0 343 -6.48745 0.28101 0 344 -6.43048 0.19459 1 341 -6.58859 0.44469 1 342 -6.56249 0.40452 1 343 -6.52345 0.34056 1 344 -6.47726 0.26459 No gap Forces in eV/Ang: 0 O -0.00031 0.00097 -0.32711 1 O 0.00032 -0.00914 0.47298 2 O -0.45538 -0.00014 -0.66486 3 O 0.45509 -0.00017 -0.66507 4 O 0.00028 0.02525 -0.02530 5 O 0.01838 0.06899 0.25770 6 O 0.00569 0.00108 -0.07338 7 O -0.00727 0.00101 -0.07218 8 O 0.01957 -0.00062 0.09773 9 O -0.02134 -0.03009 0.06012 10 O 0.10023 -0.00111 -0.08521 11 O -0.05632 -0.00803 0.00674 12 O -0.05580 0.06977 -0.06508 13 O -0.11725 0.03116 0.11466 14 O -0.00055 -0.00021 -0.32772 15 O 0.00050 0.01058 0.47199 16 O -0.45291 -0.00544 -0.65573 17 O 0.45331 -0.00543 -0.65607 18 O 0.00209 -0.02698 -0.01950 19 O 0.01995 -0.06438 0.24797 20 O -0.03889 -0.00369 -0.03215 21 O 0.03588 -0.00437 -0.03336 22 O 0.02853 -0.01981 0.09252 23 O -0.00819 0.02136 0.11780 24 O -0.00130 -0.02490 0.00817 25 O 0.03238 -0.07752 0.05409 26 O -0.02984 -0.08107 -0.06352 27 O -0.19329 0.07138 0.01222 28 O 0.14911 -0.03980 0.04127 29 O -0.00072 0.00041 -0.32299 30 O 0.00059 -0.00104 0.52417 31 O -0.45301 0.00558 -0.65604 32 O 0.45327 0.00560 -0.65636 33 O -0.01501 0.00794 -0.14866 34 O 0.03674 0.00170 0.21290 35 O -0.03678 0.00282 -0.03445 36 O 0.03409 0.00356 -0.03475 37 O 0.01452 0.01856 0.19790 38 O -0.03015 0.00719 0.11647 39 O -0.00026 0.02429 0.01331 40 O 0.03158 0.08270 0.06756 41 O -0.02038 0.00210 -0.04410 42 O -0.14396 -0.11972 0.00567 43 O 0.13260 0.01643 0.04045 44 O 0.00008 0.00739 1.43517 45 O 0.00002 -0.00760 1.43282 46 O 0.00190 0.00034 1.40429 47 Ru -0.00002 0.00396 1.63878 48 Ru 0.00025 0.00216 -2.41277 49 Ru 0.00157 0.05944 0.18676 50 Ru 0.00248 -0.00316 -0.40044 51 Ru 0.01986 0.04579 0.01184 52 Ru -0.03877 -0.00597 0.12745 53 Ru -0.05266 -0.05216 0.03678 54 Ru -0.01239 0.00770 0.06245 55 Ru -0.00005 -0.00385 1.63838 56 Ru -0.00217 0.04171 -2.38543 57 Ru 0.00106 -0.06532 0.19535 58 Ru -0.00148 0.05877 -0.38935 59 Ru 0.01849 -0.04885 0.01347 60 Ru -0.03673 0.05177 0.01956 61 Ru -0.04110 0.01746 0.04594 62 Ru 0.04051 0.02422 0.02761 63 Ru 0.00026 -0.00004 1.63554 64 Ru -0.00190 -0.04410 -2.38839 65 Ru -0.00253 0.00511 0.17756 66 Ru -0.00194 -0.05710 -0.38621 67 Ru -0.04557 0.00158 0.05501 68 Ru -0.03461 -0.05226 0.02565 69 Ru 0.03337 -0.03918 0.00074 70 O -0.03161 0.01410 -0.06738 71 O 0.05816 -0.07385 0.02421 72 O 0.04867 0.08884 0.06426 73 O 0.18107 0.02080 -0.06211 74 Ti 0.03266 0.00577 0.02527 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196828 0.002012 20.155018 ( 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 -0.008784 -0.036290 23.359215 ( 0.0000, 0.0000, 0.0000) 9 O 3.213617 -0.008146 22.711361 ( 0.0000, 0.0000, 0.0000) 10 O 1.244189 1.554232 21.422735 ( 0.0000, 0.0000, 0.0000) 11 O 5.152350 1.555165 21.408625 ( 0.0000, 0.0000, 0.0000) 12 O 0.027625 0.017332 25.819895 ( 0.0000, 0.0000, 0.0000) 13 O 4.439136 1.553891 24.577981 ( 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 3.196566 3.106861 20.156345 ( 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 -0.009783 3.144544 23.355975 ( 0.0000, 0.0000, 0.0000) 23 O 3.211370 3.116370 22.704847 ( 0.0000, 0.0000, 0.0000) 24 O 1.237095 4.663306 21.402510 ( 0.0000, 0.0000, 0.0000) 25 O 5.159262 4.666201 21.385154 ( 0.0000, 0.0000, 0.0000) 26 O 0.024607 3.093424 25.830428 ( 0.0000, 0.0000, 0.0000) 27 O 4.440174 4.638151 24.705484 ( 0.0000, 0.0000, 0.0000) 28 O 1.970415 4.661823 24.637179 ( 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 3.195393 6.217663 20.166679 ( 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 -0.008388 6.219530 23.358151 ( 0.0000, 0.0000, 0.0000) 38 O 3.218046 6.217912 22.533438 ( 0.0000, 0.0000, 0.0000) 39 O 1.237118 7.773615 21.402536 ( 0.0000, 0.0000, 0.0000) 40 O 5.159040 7.769972 21.383891 ( 0.0000, 0.0000, 0.0000) 41 O 0.022406 6.215068 25.735178 ( 0.0000, 0.0000, 0.0000) 42 O 4.439036 7.797093 24.712464 ( 0.0000, 0.0000, 0.0000) 43 O 1.971397 7.771433 24.640697 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001025 -0.001215 21.408050 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199025 1.553070 21.446656 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195748 -0.022540 24.820530 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002939 1.558444 24.669702 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000841 3.110965 21.406446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200183 4.654821 21.430221 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195474 3.130446 24.819439 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007497 4.615598 24.706657 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001417 6.218262 21.422376 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200116 7.782144 21.431726 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.007756 7.814670 24.707320 ( 0.0000, 0.0000, 0.0000) 70 O 3.196926 6.201852 26.776026 ( 0.0000, 0.0000, 0.0000) 71 O 3.113860 2.981421 26.498434 ( 0.0000, 0.0000, 0.0000) 72 O 3.112409 0.130811 26.498918 ( 0.0000, 0.0000, 0.0000) 73 O 1.950249 1.555113 24.534519 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.203953 6.214761 25.134001 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:34:14 -3.09 +inf -536.696263 3 1 iter: 2 01:35:16 -2.04 -2.39 -570.104880 3 1 iter: 3 01:36:17 -2.23 -1.40 -536.417009 4 1 iter: 4 01:37:19 -2.89 -2.63 -536.361839 3 1 iter: 5 01:38:21 -3.63 -2.90 -536.337951 3 1 iter: 6 01:39:23 -4.10 -3.36 -536.333365 2 1 iter: 7 01:40:24 -4.59 -3.52 -536.328892 2 1 iter: 8 01:41:26 -5.00 -3.40 -536.328796 2 1 iter: 9 01:42:27 -5.16 -3.45 -536.330888 2 1 iter: 10 01:43:29 -5.28 -3.82 -536.333775 2 1 iter: 11 01:44:30 -5.50 -3.75 -536.333466 2 1 iter: 12 01:45:32 -5.76 -3.73 -536.328807 2 1 iter: 13 01:46:33 -5.48 -3.43 -536.333062 2 1 iter: 14 01:47:35 -5.90 -3.94 -536.331408 2 1 iter: 15 01:48:36 -6.28 -4.41 -536.331380 2 1 iter: 16 01:49:38 -6.64 -4.48 -536.332002 2 1 iter: 17 01:50:39 -6.98 -4.29 -536.331454 2 1 iter: 18 01:51:41 -7.27 -4.48 -536.331185 2 1 iter: 19 01:52:43 -7.42 -4.57 -536.331477 2 1 Converged after 19 iterations. Dipole moment: (-63.366330, -51.667234, -0.550198) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +414.299971 Potential: -581.038740 External: +0.000000 XC: -393.030115 Entropy (-ST): -1.799590 Local: +24.337202 -------------------------- Free energy: -537.231272 Extrapolated: -536.331477 Dipole-layer corrected work functions: 5.684276, 7.353528 eV Fermi level: -6.51890 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.56073 0.40205 0 342 -6.53098 0.35344 0 343 -6.48750 0.28143 0 344 -6.43039 0.19474 1 341 -6.58690 0.44249 1 342 -6.56294 0.40557 1 343 -6.52365 0.34124 1 344 -6.47706 0.26460 No gap Forces in eV/Ang: 0 O -0.00035 0.00003 -0.32719 1 O 0.00010 -0.00953 0.47289 2 O -0.45612 -0.00012 -0.66352 3 O 0.45582 -0.00015 -0.66371 4 O 0.00085 0.01856 -0.00303 5 O 0.01705 0.06969 0.26045 6 O 0.00571 0.00118 -0.07486 7 O -0.00752 0.00110 -0.07410 8 O 0.00573 -0.00283 0.06770 9 O -0.01470 -0.03338 0.02396 10 O 0.06464 -0.00147 -0.06726 11 O -0.04509 -0.00685 0.01955 12 O -0.05307 0.05272 -0.05861 13 O -0.04892 0.01424 0.09007 14 O -0.00058 0.00062 -0.32784 15 O 0.00027 0.01096 0.47171 16 O -0.45366 -0.00542 -0.65436 17 O 0.45410 -0.00539 -0.65470 18 O 0.00232 -0.01962 0.00118 19 O 0.01841 -0.06579 0.25103 20 O -0.03871 -0.00517 -0.03373 21 O 0.03581 -0.00619 -0.03558 22 O 0.01644 -0.00909 0.06303 23 O -0.00082 0.02948 0.06921 24 O -0.00383 -0.01615 0.00995 25 O 0.01554 -0.04845 0.04728 26 O -0.03189 -0.06510 -0.04237 27 O -0.07615 0.04167 0.00567 28 O 0.05784 -0.06136 0.04110 29 O -0.00044 0.00041 -0.32308 30 O 0.00050 -0.00098 0.52248 31 O -0.45375 0.00554 -0.65465 32 O 0.45407 0.00556 -0.65496 33 O -0.00709 0.00584 -0.07265 34 O 0.02920 0.00198 0.23052 35 O -0.03652 0.00424 -0.03619 36 O 0.03389 0.00532 -0.03724 37 O -0.00770 0.01099 0.13408 38 O -0.01400 0.00586 0.04006 39 O -0.00210 0.01613 0.01356 40 O 0.01511 0.05313 0.05667 41 O -0.01847 -0.00147 -0.05406 42 O -0.04846 -0.08063 0.01050 43 O 0.05262 0.03824 0.04268 44 O 0.00011 0.00733 1.44119 45 O 0.00007 -0.00747 1.43892 46 O 0.00190 0.00027 1.41024 47 Ru -0.00010 0.00348 1.63997 48 Ru 0.00023 0.00204 -2.40833 49 Ru 0.00248 0.06071 0.19164 50 Ru 0.00246 -0.00310 -0.39771 51 Ru 0.01463 0.03782 0.02100 52 Ru -0.01258 0.00084 0.10398 53 Ru -0.05415 -0.11081 0.04893 54 Ru 0.03987 0.00455 0.04833 55 Ru -0.00012 -0.00338 1.63958 56 Ru -0.00223 0.04230 -2.38167 57 Ru 0.00199 -0.06657 0.20089 58 Ru -0.00094 0.05889 -0.38436 59 Ru 0.01362 -0.04028 0.02349 60 Ru -0.02097 0.03002 0.03735 61 Ru -0.05458 0.09853 0.04772 62 Ru 0.02232 0.00746 0.04267 63 Ru 0.00020 -0.00004 1.63661 64 Ru -0.00198 -0.04461 -2.38462 65 Ru -0.00190 0.00499 0.16051 66 Ru -0.00134 -0.05710 -0.38105 67 Ru -0.03167 0.00085 0.06787 68 Ru -0.01953 -0.03694 0.03369 69 Ru 0.02365 -0.01449 0.02965 70 O -0.04223 0.01022 0.00951 71 O 0.06106 -0.06459 0.05142 72 O 0.06232 0.06782 0.07053 73 O 0.10054 0.01415 -0.04509 74 Ti 0.00815 0.00215 0.01627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196726 0.002477 20.155331 ( 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 -0.007623 -0.035633 23.362565 ( 0.0000, 0.0000, 0.0000) 9 O 3.212474 -0.009079 22.716701 ( 0.0000, 0.0000, 0.0000) 10 O 1.247063 1.554125 21.422357 ( 0.0000, 0.0000, 0.0000) 11 O 5.151168 1.554952 21.409139 ( 0.0000, 0.0000, 0.0000) 12 O 0.023470 0.017380 25.818066 ( 0.0000, 0.0000, 0.0000) 13 O 4.435511 1.554546 24.580079 ( 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 3.196491 3.106260 20.157008 ( 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 -0.008679 3.143177 23.359042 ( 0.0000, 0.0000, 0.0000) 23 O 3.210684 3.116944 22.711332 ( 0.0000, 0.0000, 0.0000) 24 O 1.236621 4.662525 21.403206 ( 0.0000, 0.0000, 0.0000) 25 O 5.160012 4.663506 21.386397 ( 0.0000, 0.0000, 0.0000) 26 O 0.020889 3.093157 25.829865 ( 0.0000, 0.0000, 0.0000) 27 O 4.432424 4.641955 24.708772 ( 0.0000, 0.0000, 0.0000) 28 O 1.972897 4.660489 24.640600 ( 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 3.195005 6.217892 20.163943 ( 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 -0.007545 6.220094 23.362441 ( 0.0000, 0.0000, 0.0000) 38 O 3.217646 6.218149 22.535236 ( 0.0000, 0.0000, 0.0000) 39 O 1.236657 7.774457 21.403424 ( 0.0000, 0.0000, 0.0000) 40 O 5.159720 7.772841 21.385417 ( 0.0000, 0.0000, 0.0000) 41 O 0.022558 6.214863 25.736200 ( 0.0000, 0.0000, 0.0000) 42 O 4.432640 7.792146 24.715924 ( 0.0000, 0.0000, 0.0000) 43 O 1.973197 7.771893 24.644065 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000105 0.000354 21.408756 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198608 1.552846 21.451734 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194408 -0.022923 24.824930 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000537 1.558696 24.671708 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000017 3.109341 21.407061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199498 4.655453 21.432090 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194635 3.129259 24.823718 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005932 4.616558 24.708165 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000103 6.218317 21.423083 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199459 7.781640 21.433868 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.005885 7.812842 24.708011 ( 0.0000, 0.0000, 0.0000) 70 O 3.192841 6.201908 26.784988 ( 0.0000, 0.0000, 0.0000) 71 O 3.122557 2.980950 26.503009 ( 0.0000, 0.0000, 0.0000) 72 O 3.120843 0.131847 26.503899 ( 0.0000, 0.0000, 0.0000) 73 O 1.955858 1.554749 24.536351 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.200937 6.215228 25.143099 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:54:57 -2.59 +inf -536.717523 3 1 iter: 2 01:55:59 -1.75 -2.23 -585.507014 37 1 iter: 3 01:57:01 -2.14 -1.29 -540.244614 4 1 iter: 4 01:58:03 -2.26 -1.86 -536.415928 3 1 iter: 5 01:59:05 -3.00 -2.81 -536.381677 3 1 iter: 6 02:00:06 -3.57 -2.84 -536.350257 3 1 iter: 7 02:01:08 -3.84 -3.25 -536.335412 3 1 iter: 8 02:02:10 -4.63 -3.16 -536.371327 3 1 iter: 9 02:03:12 -4.53 -2.99 -536.350383 3 1 iter: 10 02:04:14 -4.74 -3.26 -536.340080 2 1 iter: 11 02:05:15 -4.98 -3.67 -536.340222 2 1 iter: 12 02:06:17 -5.40 -3.62 -536.338900 2 1 iter: 13 02:07:19 -5.50 -3.81 -536.337118 2 1 iter: 14 02:08:21 -5.30 -3.96 -536.338711 2 1 iter: 15 02:09:23 -5.58 -3.94 -536.337995 2 1 iter: 16 02:10:25 -6.00 -4.11 -536.336102 2 1 iter: 17 02:11:27 -6.23 -4.01 -536.338146 2 1 iter: 18 02:12:29 -6.53 -4.10 -536.336704 2 1 iter: 19 02:13:31 -6.44 -4.23 -536.336053 2 1 iter: 20 02:14:33 -7.00 -4.11 -536.336397 2 1 iter: 21 02:15:34 -6.85 -4.15 -536.336953 2 1 iter: 22 02:16:36 -7.20 -4.60 -536.337140 2 1 iter: 23 02:17:38 -7.58 -4.76 -536.337347 2 1 Converged after 23 iterations. Dipole moment: (-62.945320, -51.787520, -0.550441) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +413.435700 Potential: -580.316784 External: +0.000000 XC: -392.882461 Entropy (-ST): -1.801050 Local: +24.326724 -------------------------- Free energy: -537.237872 Extrapolated: -536.337347 Dipole-layer corrected work functions: 5.684571, 7.354562 eV Fermi level: -6.51957 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.56113 0.40163 0 342 -6.52945 0.34979 0 343 -6.48944 0.28351 0 344 -6.43119 0.19493 1 341 -6.58620 0.44046 1 342 -6.56286 0.40439 1 343 -6.52407 0.34084 1 344 -6.47822 0.26539 No gap Forces in eV/Ang: 0 O -0.00049 -0.00089 -0.32586 1 O -0.00007 -0.00942 0.47601 2 O -0.45526 -0.00011 -0.66440 3 O 0.45492 -0.00014 -0.66435 4 O 0.00005 0.01325 0.01937 5 O 0.01906 0.07471 0.26687 6 O 0.00669 0.00143 -0.07610 7 O -0.00897 0.00133 -0.07517 8 O -0.00858 0.00695 0.02347 9 O -0.01604 -0.02512 -0.02358 10 O 0.02458 -0.00154 -0.04736 11 O -0.03010 -0.00625 0.03613 12 O -0.03207 0.05002 -0.04494 13 O 0.01935 -0.00147 0.07730 14 O -0.00070 0.00134 -0.32656 15 O 0.00008 0.01088 0.47469 16 O -0.45273 -0.00559 -0.65516 17 O 0.45316 -0.00547 -0.65535 18 O 0.00128 -0.01230 0.01644 19 O 0.02021 -0.07135 0.25727 20 O -0.03849 -0.00694 -0.03428 21 O 0.03524 -0.00839 -0.03640 22 O 0.00807 -0.00720 0.02594 23 O -0.00208 0.03251 -0.00421 24 O -0.00548 -0.00544 0.01443 25 O 0.00138 -0.02197 0.05229 26 O -0.01291 -0.06267 -0.02644 27 O 0.05660 0.01868 -0.02067 28 O -0.05593 -0.07235 0.03555 29 O -0.00011 0.00052 -0.32067 30 O 0.00090 -0.00086 0.52213 31 O -0.45282 0.00571 -0.65542 32 O 0.45315 0.00562 -0.65559 33 O 0.00080 0.00224 0.01484 34 O 0.02436 0.00237 0.24381 35 O -0.03604 0.00579 -0.03722 36 O 0.03297 0.00732 -0.03862 37 O -0.03506 0.00351 0.05307 38 O -0.01372 0.00332 0.00108 39 O -0.00359 0.00532 0.01610 40 O 0.00242 0.02501 0.05959 41 O -0.01972 -0.00639 -0.03338 42 O 0.05220 -0.03561 -0.02082 43 O -0.03603 0.05130 0.05749 44 O -0.00010 0.00809 1.43704 45 O -0.00014 -0.00817 1.43470 46 O 0.00187 0.00021 1.40580 47 Ru -0.00009 0.00337 1.63930 48 Ru 0.00053 0.00185 -2.41345 49 Ru 0.00296 0.06407 0.20858 50 Ru 0.00183 -0.00320 -0.39474 51 Ru 0.00640 0.01214 0.02318 52 Ru 0.00822 0.00800 0.06439 53 Ru -0.03724 -0.11406 0.06926 54 Ru 0.07495 0.00744 0.01520 55 Ru -0.00011 -0.00330 1.63886 56 Ru -0.00217 0.04373 -2.38684 57 Ru 0.00249 -0.07021 0.22031 58 Ru -0.00048 0.05896 -0.38021 59 Ru 0.00706 -0.01455 0.02449 60 Ru -0.00943 -0.02037 0.04106 61 Ru -0.04514 0.12723 0.06147 62 Ru 0.00974 0.00047 0.02904 63 Ru 0.00026 -0.00001 1.63533 64 Ru -0.00196 -0.04593 -2.39002 65 Ru -0.00357 0.00514 0.15086 66 Ru -0.00084 -0.05698 -0.37672 67 Ru -0.00350 0.00107 0.07466 68 Ru -0.00900 0.00861 0.02625 69 Ru 0.01849 -0.00756 0.02638 70 O -0.01996 0.01409 0.00601 71 O 0.02418 -0.06946 0.04002 72 O 0.03117 0.08134 0.04634 73 O -0.00980 0.00710 -0.01138 74 Ti 0.01598 -0.01562 0.00430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196646 0.002954 20.155895 ( 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 -0.006487 -0.034523 23.364805 ( 0.0000, 0.0000, 0.0000) 9 O 3.211282 -0.009644 22.718465 ( 0.0000, 0.0000, 0.0000) 10 O 1.248944 1.554049 21.420605 ( 0.0000, 0.0000, 0.0000) 11 O 5.149868 1.554710 21.410236 ( 0.0000, 0.0000, 0.0000) 12 O 0.021898 0.018339 25.815905 ( 0.0000, 0.0000, 0.0000) 13 O 4.434518 1.554896 24.583120 ( 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 3.196454 3.105741 20.157655 ( 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 -0.007229 3.141729 23.361233 ( 0.0000, 0.0000, 0.0000) 23 O 3.210043 3.117505 22.714175 ( 0.0000, 0.0000, 0.0000) 24 O 1.236259 4.662018 21.403867 ( 0.0000, 0.0000, 0.0000) 25 O 5.160329 4.661568 21.388654 ( 0.0000, 0.0000, 0.0000) 26 O 0.019970 3.091829 25.828506 ( 0.0000, 0.0000, 0.0000) 27 O 4.430151 4.643751 24.708497 ( 0.0000, 0.0000, 0.0000) 28 O 1.973439 4.658457 24.642360 ( 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 3.194925 6.218047 20.162998 ( 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 -0.007651 6.220429 23.365890 ( 0.0000, 0.0000, 0.0000) 38 O 3.216880 6.218321 22.537344 ( 0.0000, 0.0000, 0.0000) 39 O 1.236338 7.774960 21.404209 ( 0.0000, 0.0000, 0.0000) 40 O 5.160029 7.774907 21.387988 ( 0.0000, 0.0000, 0.0000) 41 O 0.021962 6.214696 25.736642 ( 0.0000, 0.0000, 0.0000) 42 O 4.430946 7.789456 24.715648 ( 0.0000, 0.0000, 0.0000) 43 O 1.973802 7.773125 24.646218 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000423 0.001441 21.409710 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198300 1.552915 21.455285 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193277 -0.025150 24.827617 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001581 1.558933 24.673407 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000475 3.108161 21.408021 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198747 4.655538 21.433886 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193598 3.131053 24.826254 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005987 4.617450 24.709255 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000787 6.218354 21.424960 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198732 7.781351 21.435487 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.005955 7.811484 24.708630 ( 0.0000, 0.0000, 0.0000) 70 O 3.191490 6.202345 26.785589 ( 0.0000, 0.0000, 0.0000) 71 O 3.124546 2.977764 26.504745 ( 0.0000, 0.0000, 0.0000) 72 O 3.122789 0.135577 26.505966 ( 0.0000, 0.0000, 0.0000) 73 O 1.958852 1.554954 24.536152 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.200342 6.215186 25.143837 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:19:52 -3.13 +inf -536.338660 3 1 iter: 2 02:20:54 -3.46 -3.10 -537.076414 3 1 iter: 3 02:21:56 -3.82 -2.20 -536.345055 2 1 iter: 4 02:22:58 -4.45 -3.34 -536.344428 3 1 iter: 5 02:24:00 -4.97 -3.52 -536.339987 3 1 iter: 6 02:25:02 -5.33 -3.70 -536.340905 2 1 iter: 7 02:26:03 -5.51 -3.79 -536.340670 2 1 iter: 8 02:27:05 -5.39 -3.86 -536.335822 2 1 iter: 9 02:28:06 -5.56 -3.19 -536.339951 2 1 iter: 10 02:29:08 -6.11 -4.03 -536.339769 2 1 iter: 11 02:30:10 -6.08 -4.09 -536.338948 2 1 iter: 12 02:31:11 -6.44 -4.22 -536.339026 2 1 iter: 13 02:32:13 -6.55 -4.25 -536.339231 2 1 iter: 14 02:33:15 -6.99 -4.45 -536.339363 2 1 iter: 15 02:34:16 -7.27 -4.55 -536.339645 2 1 iter: 16 02:35:18 -7.69 -4.71 -536.339270 2 1 Converged after 16 iterations. Dipole moment: (-62.989467, -51.945828, -0.547948) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +413.369801 Potential: -580.256870 External: +0.000000 XC: -392.871107 Entropy (-ST): -1.803691 Local: +24.320751 -------------------------- Free energy: -537.241115 Extrapolated: -536.339270 Dipole-layer corrected work functions: 5.685193, 7.347620 eV Fermi level: -6.51641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55799 0.40165 0 342 -6.52394 0.34589 0 343 -6.48668 0.28416 0 344 -6.42766 0.19443 1 341 -6.58164 0.43836 1 342 -6.55932 0.40377 1 343 -6.52063 0.34037 1 344 -6.47514 0.26552 No gap Forces in eV/Ang: 0 O -0.00059 -0.00133 -0.32901 1 O -0.00017 -0.00949 0.47870 2 O -0.45571 -0.00010 -0.66427 3 O 0.45537 -0.00012 -0.66415 4 O 0.00205 0.00358 0.03164 5 O 0.01784 0.07668 0.27425 6 O 0.00648 0.00145 -0.07866 7 O -0.00893 0.00136 -0.07875 8 O -0.01300 0.01094 -0.00375 9 O -0.00951 -0.01159 -0.01859 10 O -0.00329 -0.00111 -0.01898 11 O -0.01087 -0.00488 0.04783 12 O -0.02355 0.03027 -0.02312 13 O 0.04631 -0.00525 0.06747 14 O -0.00076 0.00174 -0.32969 15 O -0.00005 0.01073 0.47752 16 O -0.45326 -0.00573 -0.65505 17 O 0.45366 -0.00556 -0.65522 18 O 0.00288 -0.00185 0.02494 19 O 0.01858 -0.07423 0.26541 20 O -0.03894 -0.00785 -0.03629 21 O 0.03588 -0.00973 -0.03902 22 O 0.00239 -0.00731 0.00033 23 O -0.00150 0.01934 -0.02299 24 O -0.00859 0.00044 0.02187 25 O -0.00374 -0.00666 0.06431 26 O -0.00904 -0.04208 0.01247 27 O 0.08148 0.00798 -0.01441 28 O -0.08637 -0.04597 0.04810 29 O 0.00010 0.00052 -0.32335 30 O 0.00088 -0.00072 0.52185 31 O -0.45335 0.00583 -0.65526 32 O 0.45366 0.00569 -0.65541 33 O 0.00606 -0.00104 0.05583 34 O 0.01828 0.00302 0.26494 35 O -0.03646 0.00678 -0.03934 36 O 0.03353 0.00874 -0.04157 37 O -0.03941 0.00262 0.01645 38 O -0.01556 0.00054 -0.03060 39 O -0.00790 -0.00105 0.02057 40 O -0.00270 0.00871 0.06826 41 O -0.01510 -0.00904 0.00616 42 O 0.06154 -0.01087 -0.00972 43 O -0.06041 0.03366 0.07771 44 O -0.00018 0.00847 1.43608 45 O -0.00021 -0.00851 1.43397 46 O 0.00185 0.00011 1.40499 47 Ru -0.00010 0.00332 1.63870 48 Ru 0.00063 0.00161 -2.41705 49 Ru 0.00343 0.06656 0.22208 50 Ru 0.00148 -0.00321 -0.39215 51 Ru -0.00487 -0.00347 0.01342 52 Ru 0.02297 0.01105 0.00852 53 Ru 0.01770 -0.04837 0.05054 54 Ru 0.04724 0.00414 -0.02954 55 Ru -0.00012 -0.00324 1.63824 56 Ru -0.00209 0.04428 -2.39047 57 Ru 0.00302 -0.07181 0.23427 58 Ru -0.00064 0.05947 -0.37419 59 Ru -0.00404 0.00228 0.01300 60 Ru 0.00717 -0.03140 0.01869 61 Ru 0.00610 0.06393 0.04075 62 Ru -0.01134 -0.02337 0.00325 63 Ru 0.00028 -0.00003 1.63434 64 Ru -0.00193 -0.04624 -2.39334 65 Ru -0.00302 0.00477 0.15065 66 Ru -0.00099 -0.05745 -0.37064 67 Ru 0.00719 -0.00020 0.05436 68 Ru 0.00688 0.02264 0.00266 69 Ru -0.00051 0.01757 0.01098 70 O -0.01803 0.01332 0.02147 71 O 0.02647 -0.07052 0.06702 72 O 0.03710 0.07308 0.05942 73 O -0.06019 0.00005 0.00840 74 Ti 0.01033 -0.01975 0.00549 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196452 0.003542 20.157855 ( 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 -0.004842 -0.032467 23.368232 ( 0.0000, 0.0000, 0.0000) 9 O 3.209120 -0.010376 22.723349 ( 0.0000, 0.0000, 0.0000) 10 O 1.251579 1.553877 21.419633 ( 0.0000, 0.0000, 0.0000) 11 O 5.148425 1.554319 21.412654 ( 0.0000, 0.0000, 0.0000) 12 O 0.017923 0.018759 25.812342 ( 0.0000, 0.0000, 0.0000) 13 O 4.433509 1.555184 24.587273 ( 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 3.196309 3.105086 20.159712 ( 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 -0.005078 3.139158 23.364539 ( 0.0000, 0.0000, 0.0000) 23 O 3.208784 3.118298 22.719978 ( 0.0000, 0.0000, 0.0000) 24 O 1.235613 4.661336 21.405499 ( 0.0000, 0.0000, 0.0000) 25 O 5.160827 4.658477 21.392497 ( 0.0000, 0.0000, 0.0000) 26 O 0.017029 3.090689 25.827465 ( 0.0000, 0.0000, 0.0000) 27 O 4.426716 4.648088 24.710376 ( 0.0000, 0.0000, 0.0000) 28 O 1.971545 4.654565 24.647811 ( 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 3.194888 6.218239 20.163765 ( 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 -0.008231 6.221009 23.370174 ( 0.0000, 0.0000, 0.0000) 38 O 3.215829 6.218582 22.539403 ( 0.0000, 0.0000, 0.0000) 39 O 1.235737 7.775698 21.406009 ( 0.0000, 0.0000, 0.0000) 40 O 5.160509 7.778242 21.392269 ( 0.0000, 0.0000, 0.0000) 41 O 0.021621 6.214084 25.739015 ( 0.0000, 0.0000, 0.0000) 42 O 4.427918 7.783921 24.717710 ( 0.0000, 0.0000, 0.0000) 43 O 1.972341 7.775549 24.652905 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001277 0.002857 21.411478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198713 1.553070 21.461344 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191672 -0.028583 24.833953 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002238 1.559444 24.675324 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001285 3.106621 21.409684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198049 4.654791 21.437917 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192084 3.133793 24.832292 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.003949 4.618445 24.711001 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001746 6.218417 21.427228 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198043 7.781851 21.439150 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.004010 7.809274 24.709798 ( 0.0000, 0.0000, 0.0000) 70 O 3.186385 6.202999 26.794078 ( 0.0000, 0.0000, 0.0000) 71 O 3.132904 2.972894 26.510939 ( 0.0000, 0.0000, 0.0000) 72 O 3.131325 0.141275 26.512463 ( 0.0000, 0.0000, 0.0000) 73 O 1.961056 1.554742 24.541497 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196599 6.214723 25.152765 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:37:33 -2.48 +inf -536.498733 3 1 iter: 2 02:38:35 -2.35 -2.58 -551.242501 3 1 iter: 3 02:39:36 -2.59 -1.51 -536.411541 3 1 iter: 4 02:40:38 -3.28 -2.61 -536.339395 3 1 iter: 5 02:41:40 -3.77 -3.04 -536.340248 3 1 iter: 6 02:42:42 -4.17 -3.15 -536.338275 3 1 iter: 7 02:43:44 -4.70 -3.50 -536.340421 3 1 iter: 8 02:44:45 -4.73 -3.53 -536.351918 2 1 iter: 9 02:45:47 -5.52 -3.29 -536.343869 2 1 iter: 10 02:46:48 -5.67 -3.60 -536.343982 2 1 iter: 11 02:47:50 -5.47 -3.66 -536.339393 2 1 iter: 12 02:48:52 -5.36 -3.64 -536.341891 2 1 iter: 13 02:49:53 -5.73 -3.96 -536.340785 2 1 iter: 14 02:50:55 -6.06 -3.88 -536.340705 2 1 iter: 15 02:51:57 -6.13 -4.00 -536.344229 2 1 iter: 16 02:52:58 -6.62 -3.83 -536.342186 2 1 iter: 17 02:54:00 -6.80 -4.31 -536.342126 1 1 iter: 18 02:55:02 -7.00 -4.43 -536.342206 2 1 iter: 19 02:56:04 -7.10 -4.38 -536.342118 2 1 iter: 20 02:57:06 -7.11 -4.45 -536.341681 2 1 iter: 21 02:58:07 -7.34 -4.49 -536.342432 2 1 iter: 22 02:59:09 -7.10 -4.48 -536.342006 2 1 iter: 23 03:00:11 -7.27 -4.75 -536.341906 2 1 iter: 24 03:01:13 -7.37 -4.75 -536.342222 2 1 iter: 25 03:02:15 -7.70 -4.75 -536.342142 2 1 Converged after 25 iterations. Dipole moment: (-62.700172, -52.103761, -0.546875) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +412.537598 Potential: -579.545296 External: +0.000000 XC: -392.736613 Entropy (-ST): -1.806414 Local: +24.305376 -------------------------- Free energy: -537.245349 Extrapolated: -536.342142 Dipole-layer corrected work functions: 5.684790, 7.343961 eV Fermi level: -6.51438 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55563 0.40114 0 342 -6.51725 0.33812 0 343 -6.48560 0.28570 0 344 -6.42570 0.19452 1 341 -6.57701 0.43444 1 342 -6.55629 0.40219 1 343 -6.51895 0.34096 1 344 -6.47289 0.26516 No gap Forces in eV/Ang: 0 O -0.00059 -0.00197 -0.32881 1 O -0.00002 -0.00993 0.48476 2 O -0.45529 -0.00006 -0.66426 3 O 0.45495 -0.00007 -0.66397 4 O 0.00406 -0.00558 0.02550 5 O 0.01754 0.07888 0.29104 6 O 0.00657 0.00145 -0.07878 7 O -0.00949 0.00136 -0.07949 8 O -0.02392 -0.00218 -0.04031 9 O 0.00405 0.00627 -0.01668 10 O -0.03625 0.00006 0.00726 11 O 0.01651 -0.00211 0.04553 12 O 0.00032 0.01065 0.01160 13 O 0.05536 -0.01020 0.05827 14 O -0.00071 0.00240 -0.32953 15 O 0.00005 0.01097 0.48381 16 O -0.45294 -0.00573 -0.65498 17 O 0.45321 -0.00544 -0.65506 18 O 0.00356 0.00781 0.01115 19 O 0.01776 -0.07712 0.28260 20 O -0.04002 -0.00815 -0.03631 21 O 0.03708 -0.01017 -0.03850 22 O -0.01388 0.00894 -0.04397 23 O 0.00098 -0.00385 -0.04299 24 O -0.01059 0.01011 0.01970 25 O -0.00884 0.02318 0.06824 26 O 0.01286 -0.01851 0.06199 27 O 0.10867 -0.04079 -0.01801 28 O -0.08955 0.01147 0.06445 29 O 0.00045 0.00047 -0.32259 30 O 0.00112 -0.00069 0.52488 31 O -0.45300 0.00579 -0.65516 32 O 0.45323 0.00553 -0.65522 33 O 0.00662 -0.00604 0.07352 34 O 0.01371 0.00363 0.29328 35 O -0.03765 0.00713 -0.03932 36 O 0.03479 0.00925 -0.04118 37 O -0.03686 -0.00217 -0.03610 38 O -0.02216 -0.00395 -0.04376 39 O -0.01085 -0.01204 0.01411 40 O -0.00720 -0.02549 0.06806 41 O -0.01841 -0.01060 0.03077 42 O 0.07386 0.04832 -0.00232 43 O -0.05711 -0.00867 0.10302 44 O -0.00031 0.00853 1.43797 45 O -0.00034 -0.00847 1.43603 46 O 0.00182 -0.00006 1.40660 47 Ru -0.00008 0.00302 1.63775 48 Ru 0.00074 0.00143 -2.41475 49 Ru 0.00214 0.06982 0.24782 50 Ru 0.00172 -0.00352 -0.38494 51 Ru -0.01176 -0.01735 0.00532 52 Ru 0.02428 0.00912 -0.04465 53 Ru 0.06397 0.04707 0.07831 54 Ru 0.00951 0.00718 -0.03813 55 Ru -0.00010 -0.00284 1.63725 56 Ru -0.00185 0.04549 -2.38823 57 Ru 0.00178 -0.07418 0.26031 58 Ru -0.00047 0.06047 -0.36525 59 Ru -0.00971 0.01643 0.00122 60 Ru 0.01670 -0.03347 0.00156 61 Ru 0.04686 -0.03571 0.06938 62 Ru -0.02529 -0.04334 -0.00574 63 Ru 0.00034 -0.00014 1.63295 64 Ru -0.00177 -0.04720 -2.39065 65 Ru -0.00439 0.00476 0.16888 66 Ru -0.00078 -0.05822 -0.36165 67 Ru 0.01543 -0.00051 0.04288 68 Ru 0.01563 0.03193 -0.01151 69 Ru -0.01549 0.02872 0.00511 70 O -0.01897 -0.00974 0.05882 71 O 0.03896 -0.05960 0.05479 72 O 0.03732 0.04880 0.03281 73 O -0.10866 -0.00217 0.00512 74 Ti 0.00699 -0.02500 0.00982 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196251 0.004107 20.160581 ( 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 -0.004244 -0.031015 23.371349 ( 0.0000, 0.0000, 0.0000) 9 O 3.206977 -0.011359 22.730087 ( 0.0000, 0.0000, 0.0000) 10 O 1.253915 1.553659 21.420324 ( 0.0000, 0.0000, 0.0000) 11 O 5.147585 1.553891 21.415816 ( 0.0000, 0.0000, 0.0000) 12 O 0.011755 0.018807 25.808894 ( 0.0000, 0.0000, 0.0000) 13 O 4.432496 1.555187 24.591572 ( 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 3.196129 3.104467 20.162356 ( 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 -0.003863 3.137185 23.367283 ( 0.0000, 0.0000, 0.0000) 23 O 3.207542 3.119327 22.726967 ( 0.0000, 0.0000, 0.0000) 24 O 1.234855 4.660823 21.407670 ( 0.0000, 0.0000, 0.0000) 25 O 5.161454 4.655635 21.396780 ( 0.0000, 0.0000, 0.0000) 26 O 0.012136 3.089711 25.828129 ( 0.0000, 0.0000, 0.0000) 27 O 4.423691 4.653425 24.715056 ( 0.0000, 0.0000, 0.0000) 28 O 1.966927 4.650222 24.656773 ( 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 3.194797 6.218344 20.166296 ( 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 -0.009642 6.221622 23.373448 ( 0.0000, 0.0000, 0.0000) 38 O 3.214794 6.218818 22.539627 ( 0.0000, 0.0000, 0.0000) 39 O 1.235018 7.776318 21.408284 ( 0.0000, 0.0000, 0.0000) 40 O 5.161139 7.781328 21.396973 ( 0.0000, 0.0000, 0.0000) 41 O 0.021586 6.213053 25.741951 ( 0.0000, 0.0000, 0.0000) 42 O 4.424723 7.777372 24.722964 ( 0.0000, 0.0000, 0.0000) 43 O 1.968752 7.778180 24.664064 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002246 0.004012 21.413536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199985 1.553254 21.468288 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189987 -0.031883 24.844493 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001668 1.560311 24.676760 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002256 3.105335 21.411469 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197800 4.653052 21.443186 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190279 3.136261 24.842399 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000262 4.618547 24.713377 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002230 6.218514 21.429805 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197775 7.783439 21.443913 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000002 7.807129 24.711616 ( 0.0000, 0.0000, 0.0000) 70 O 3.177643 6.203191 26.812555 ( 0.0000, 0.0000, 0.0000) 71 O 3.148588 2.968723 26.520996 ( 0.0000, 0.0000, 0.0000) 72 O 3.147175 0.146197 26.522621 ( 0.0000, 0.0000, 0.0000) 73 O 1.960395 1.554086 24.551632 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.190331 6.213615 25.171577 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:04:29 -2.09 +inf -536.675158 3 1 iter: 2 03:05:31 -1.75 -2.26 -581.750584 3 1 iter: 3 03:06:33 -2.08 -1.30 -539.177214 3 1 iter: 4 03:07:35 -2.21 -1.95 -536.442374 3 1 iter: 5 03:08:37 -3.01 -2.58 -536.399996 3 1 iter: 6 03:09:38 -3.72 -2.78 -536.354048 3 1 iter: 7 03:10:40 -4.02 -3.27 -536.345360 3 1 iter: 8 03:11:42 -4.52 -3.17 -536.402361 3 1 iter: 9 03:12:44 -4.50 -2.84 -536.372385 3 1 iter: 10 03:13:45 -4.56 -3.03 -536.356826 2 1 iter: 11 03:14:47 -4.82 -3.27 -536.351371 2 1 iter: 12 03:15:49 -5.17 -3.39 -536.348525 3 1 iter: 13 03:16:51 -5.18 -3.56 -536.347606 3 1 iter: 14 03:17:53 -5.12 -3.66 -536.346909 2 1 iter: 15 03:18:55 -5.17 -3.78 -536.343928 2 1 iter: 16 03:19:56 -5.73 -3.84 -536.348113 2 1 iter: 17 03:20:58 -5.79 -3.76 -536.344620 2 1 iter: 18 03:22:00 -5.99 -4.07 -536.343684 2 1 iter: 19 03:23:01 -6.22 -3.91 -536.344426 2 1 iter: 20 03:24:03 -6.78 -4.18 -536.344312 2 1 iter: 21 03:25:05 -6.41 -4.10 -536.345360 2 1 iter: 22 03:26:06 -6.83 -4.48 -536.345174 2 1 iter: 23 03:27:08 -6.93 -4.56 -536.345891 2 1 iter: 24 03:28:10 -7.47 -4.44 -536.345133 2 1 Converged after 24 iterations. Dipole moment: (-61.845581, -52.117708, -0.544795) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +411.252593 Potential: -578.484516 External: +0.000000 XC: -392.499349 Entropy (-ST): -1.810103 Local: +24.291190 -------------------------- Free energy: -537.250184 Extrapolated: -536.345133 Dipole-layer corrected work functions: 5.684880, 7.337740 eV Fermi level: -6.51131 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55051 0.39784 0 342 -6.51157 0.33376 0 343 -6.48343 0.28717 0 344 -6.42240 0.19419 1 341 -6.57274 0.43262 1 342 -6.55116 0.39889 1 343 -6.51554 0.34038 1 344 -6.47003 0.26550 No gap Forces in eV/Ang: 0 O -0.00058 -0.00221 -0.32771 1 O 0.00029 -0.01029 0.49294 2 O -0.45600 -0.00022 -0.66479 3 O 0.45564 -0.00022 -0.66432 4 O 0.00579 -0.01377 0.00871 5 O 0.01680 0.08219 0.30780 6 O 0.00629 0.00128 -0.07700 7 O -0.00930 0.00120 -0.07906 8 O -0.02690 -0.01387 -0.05584 9 O 0.01258 0.01216 -0.01454 10 O -0.05149 0.00044 0.01919 11 O 0.03500 -0.00064 0.03770 12 O 0.02385 0.00492 0.03983 13 O 0.04975 -0.00858 0.05047 14 O -0.00064 0.00273 -0.32822 15 O 0.00036 0.01077 0.49231 16 O -0.45373 -0.00553 -0.65539 17 O 0.45383 -0.00509 -0.65536 18 O 0.00525 0.01438 -0.00344 19 O 0.01655 -0.08158 0.29942 20 O -0.04196 -0.00738 -0.03361 21 O 0.03968 -0.00997 -0.03618 22 O -0.02598 0.01174 -0.06544 23 O 0.00569 -0.01435 -0.02824 24 O -0.00419 0.01521 0.01764 25 O -0.00823 0.04746 0.07171 26 O 0.02986 -0.00551 0.09380 27 O 0.07303 -0.06410 0.00194 28 O -0.03410 0.05025 0.10588 29 O 0.00069 0.00035 -0.32113 30 O 0.00158 -0.00038 0.53012 31 O -0.45380 0.00575 -0.65546 32 O 0.45389 0.00533 -0.65545 33 O 0.00733 -0.00732 0.05564 34 O 0.00773 0.00463 0.31988 35 O -0.03964 0.00656 -0.03662 36 O 0.03741 0.00925 -0.03905 37 O -0.01848 -0.00129 -0.04779 38 O -0.03542 -0.00623 -0.03125 39 O -0.00540 -0.01906 0.00795 40 O -0.00469 -0.05363 0.06630 41 O -0.03166 -0.01132 0.06493 42 O 0.03364 0.04609 0.03848 43 O -0.01099 -0.05528 0.12154 44 O -0.00049 0.00828 1.43620 45 O -0.00053 -0.00862 1.43456 46 O 0.00169 0.00029 1.40394 47 Ru 0.00003 0.00238 1.63947 48 Ru 0.00091 0.00109 -2.41642 49 Ru 0.00040 0.07206 0.27631 50 Ru 0.00085 -0.00437 -0.37921 51 Ru -0.02011 -0.02624 -0.01004 52 Ru 0.01772 0.00426 -0.09512 53 Ru 0.09237 0.13168 0.03291 54 Ru -0.03872 0.00799 -0.06039 55 Ru 0.00003 -0.00248 1.63884 56 Ru -0.00151 0.04749 -2.38984 57 Ru 0.00001 -0.07575 0.28855 58 Ru -0.00180 0.06212 -0.35675 59 Ru -0.01767 0.02641 -0.01703 60 Ru 0.02579 -0.00790 -0.03503 61 Ru 0.07372 -0.13229 0.03534 62 Ru -0.01929 -0.06295 -0.02888 63 Ru 0.00047 0.00014 1.63413 64 Ru -0.00150 -0.04881 -2.39244 65 Ru -0.00530 0.00489 0.20021 66 Ru -0.00206 -0.05917 -0.35286 67 Ru 0.01556 -0.00270 0.01956 68 Ru 0.02461 0.01300 -0.03777 69 Ru -0.01156 0.04043 -0.01237 70 O -0.02868 -0.01180 0.01325 71 O 0.01864 -0.01949 0.02754 72 O 0.01862 0.01042 0.00904 73 O -0.10532 0.00203 0.04368 74 Ti -0.00303 -0.02681 -0.01995 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196275 0.004128 20.161621 ( 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 -0.005326 -0.031460 23.371215 ( 0.0000, 0.0000, 0.0000) 9 O 3.206813 -0.011776 22.731854 ( 0.0000, 0.0000, 0.0000) 10 O 1.253706 1.553590 21.421509 ( 0.0000, 0.0000, 0.0000) 11 O 5.148075 1.553765 21.417269 ( 0.0000, 0.0000, 0.0000) 12 O 0.009642 0.019146 25.808619 ( 0.0000, 0.0000, 0.0000) 13 O 4.432841 1.554911 24.592966 ( 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 3.196146 3.104454 20.163187 ( 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 -0.004664 3.137463 23.366865 ( 0.0000, 0.0000, 0.0000) 23 O 3.207524 3.119757 22.728498 ( 0.0000, 0.0000, 0.0000) 24 O 1.234763 4.660998 21.408571 ( 0.0000, 0.0000, 0.0000) 25 O 5.161577 4.655885 21.398509 ( 0.0000, 0.0000, 0.0000) 26 O 0.010513 3.089006 25.830058 ( 0.0000, 0.0000, 0.0000) 27 O 4.424341 4.654677 24.717760 ( 0.0000, 0.0000, 0.0000) 28 O 1.964122 4.649346 24.662031 ( 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 3.194836 6.218259 20.168243 ( 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 -0.010821 6.221767 23.373233 ( 0.0000, 0.0000, 0.0000) 38 O 3.214217 6.218802 22.538634 ( 0.0000, 0.0000, 0.0000) 39 O 1.234927 7.776155 21.409062 ( 0.0000, 0.0000, 0.0000) 40 O 5.161330 7.781072 21.398711 ( 0.0000, 0.0000, 0.0000) 41 O 0.021284 6.212469 25.743058 ( 0.0000, 0.0000, 0.0000) 42 O 4.424562 7.775362 24.726477 ( 0.0000, 0.0000, 0.0000) 43 O 1.966775 7.778300 24.670365 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002260 0.003747 21.413946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200986 1.553377 21.469098 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190346 -0.031864 24.848840 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000646 1.560768 24.676054 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002333 3.105576 21.411679 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198351 4.652274 21.444455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190224 3.136116 24.846633 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002342 4.617271 24.713781 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001813 6.218516 21.430863 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198302 7.784229 21.444938 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.001822 7.807313 24.712169 ( 0.0000, 0.0000, 0.0000) 70 O 3.173406 6.203034 26.821564 ( 0.0000, 0.0000, 0.0000) 71 O 3.155712 2.968154 26.525284 ( 0.0000, 0.0000, 0.0000) 72 O 3.154538 0.146819 26.526801 ( 0.0000, 0.0000, 0.0000) 73 O 1.957281 1.553962 24.558157 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.187630 6.212621 25.180608 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:30:25 -2.82 +inf -536.396454 3 1 iter: 2 03:31:27 -2.96 -2.83 -539.963443 3 1 iter: 3 03:32:29 -3.18 -1.78 -536.369398 3 1 iter: 4 03:33:31 -3.77 -2.91 -536.345458 3 1 iter: 5 03:34:33 -4.44 -3.24 -536.346477 3 1 iter: 6 03:35:34 -4.76 -3.48 -536.348051 2 1 iter: 7 03:36:36 -5.12 -3.79 -536.350393 3 1 iter: 8 03:37:38 -5.71 -3.82 -536.346450 2 1 iter: 9 03:38:40 -5.58 -3.61 -536.350304 2 1 iter: 10 03:39:42 -5.69 -3.84 -536.349902 2 1 iter: 11 03:40:43 -5.79 -3.96 -536.346179 2 1 iter: 12 03:41:45 -5.97 -3.66 -536.347242 2 1 iter: 13 03:42:47 -6.25 -3.98 -536.349628 2 1 iter: 14 03:43:48 -6.56 -4.16 -536.348368 2 1 iter: 15 03:44:50 -6.75 -4.34 -536.349106 2 1 iter: 16 03:45:52 -7.07 -4.58 -536.349085 2 1 iter: 17 03:46:54 -7.34 -4.63 -536.348197 2 1 iter: 18 03:47:55 -7.05 -4.23 -536.349222 2 1 iter: 19 03:48:57 -7.15 -4.60 -536.349085 2 1 iter: 20 03:49:59 -7.23 -4.86 -536.348994 2 1 iter: 21 03:51:01 -7.60 -4.91 -536.349072 2 1 Converged after 21 iterations. Dipole moment: (-61.272926, -52.055998, -0.545693) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +410.674758 Potential: -578.015793 External: +0.000000 XC: -392.392260 Entropy (-ST): -1.808626 Local: +24.288537 -------------------------- Free energy: -537.253385 Extrapolated: -536.349072 Dipole-layer corrected work functions: 5.684619, 7.340205 eV Fermi level: -6.51241 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55078 0.39651 0 342 -6.51332 0.33485 0 343 -6.48442 0.28698 0 344 -6.42353 0.19424 1 341 -6.57447 0.43357 1 342 -6.55201 0.39848 1 343 -6.51696 0.34091 1 344 -6.47120 0.26560 No gap Forces in eV/Ang: 0 O -0.00047 -0.00194 -0.32952 1 O 0.00053 -0.00986 0.49569 2 O -0.45568 -0.00017 -0.66397 3 O 0.45531 -0.00016 -0.66352 4 O 0.00708 -0.01302 -0.01097 5 O 0.01611 0.08178 0.31250 6 O 0.00617 0.00114 -0.07600 7 O -0.00892 0.00106 -0.07816 8 O -0.02176 -0.01700 -0.04367 9 O 0.01177 0.01409 -0.01503 10 O -0.04267 0.00038 0.01364 11 O 0.03035 0.00015 0.02051 12 O 0.02557 0.00364 0.03644 13 O 0.02055 -0.00341 0.03974 14 O -0.00053 0.00252 -0.33013 15 O 0.00059 0.01034 0.49505 16 O -0.45340 -0.00575 -0.65453 17 O 0.45341 -0.00530 -0.65451 18 O 0.00702 0.01367 -0.01736 19 O 0.01587 -0.08121 0.30332 20 O -0.04245 -0.00656 -0.03256 21 O 0.04049 -0.00918 -0.03488 22 O -0.02267 0.00889 -0.05796 23 O 0.00512 -0.01798 -0.02067 24 O 0.00283 0.01335 0.00946 25 O -0.00193 0.04623 0.06190 26 O 0.02466 -0.00371 0.09164 27 O 0.02384 -0.06702 0.01484 28 O 0.03215 0.05752 0.09900 29 O 0.00066 0.00029 -0.32265 30 O 0.00176 -0.00050 0.53345 31 O -0.45348 0.00591 -0.65461 32 O 0.45347 0.00548 -0.65461 33 O 0.00569 -0.00550 0.01866 34 O 0.00823 0.00459 0.32642 35 O -0.04026 0.00581 -0.03527 36 O 0.03840 0.00854 -0.03749 37 O -0.00548 0.00054 -0.03011 38 O -0.03622 -0.00552 -0.01215 39 O 0.00083 -0.01681 0.00077 40 O -0.00039 -0.05198 0.05567 41 O -0.03959 -0.00915 0.05544 42 O 0.00282 0.04105 0.04453 43 O 0.02988 -0.05469 0.09869 44 O -0.00048 0.00860 1.43899 45 O -0.00054 -0.00889 1.43731 46 O 0.00153 0.00023 1.40657 47 Ru 0.00010 0.00293 1.63896 48 Ru 0.00094 0.00128 -2.41250 49 Ru -0.00097 0.07240 0.27905 50 Ru 0.00046 -0.00472 -0.37770 51 Ru -0.01522 -0.02182 -0.00871 52 Ru 0.00155 0.00060 -0.07554 53 Ru 0.06880 0.11223 0.01653 54 Ru -0.05161 0.01189 -0.03193 55 Ru 0.00010 -0.00283 1.63830 56 Ru -0.00124 0.04717 -2.38526 57 Ru -0.00136 -0.07580 0.29029 58 Ru -0.00244 0.06381 -0.35478 59 Ru -0.01375 0.02109 -0.01663 60 Ru 0.01677 0.00912 -0.02899 61 Ru 0.05717 -0.12829 0.02350 62 Ru -0.00344 -0.04722 -0.00148 63 Ru 0.00053 -0.00005 1.63350 64 Ru -0.00124 -0.04862 -2.38750 65 Ru -0.00598 0.00467 0.21356 66 Ru -0.00269 -0.06056 -0.35052 67 Ru 0.00939 -0.00299 0.01439 68 Ru 0.01612 -0.00444 -0.02505 69 Ru -0.00123 0.01313 0.00724 70 O -0.01041 -0.02262 0.01497 71 O 0.00277 -0.01382 0.02781 72 O 0.00544 -0.00061 0.01824 73 O -0.04391 0.00595 0.04638 74 Ti -0.00014 -0.02114 -0.02312 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru 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 3.196544 0.003999 20.162883 ( 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 -0.008774 -0.033599 23.370044 ( 0.0000, 0.0000, 0.0000) 9 O 3.207201 -0.012691 22.734619 ( 0.0000, 0.0000, 0.0000) 10 O 1.252536 1.553468 21.424389 ( 0.0000, 0.0000, 0.0000) 11 O 5.149635 1.553554 21.419993 ( 0.0000, 0.0000, 0.0000) 12 O 0.005508 0.020480 25.809189 ( 0.0000, 0.0000, 0.0000) 13 O 4.432882 1.554351 24.595834 ( 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 3.196409 3.104630 20.164018 ( 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 -0.007521 3.139016 23.364763 ( 0.0000, 0.0000, 0.0000) 23 O 3.207976 3.120569 22.730795 ( 0.0000, 0.0000, 0.0000) 24 O 1.234922 4.661630 21.410230 ( 0.0000, 0.0000, 0.0000) 25 O 5.161956 4.657677 21.402249 ( 0.0000, 0.0000, 0.0000) 26 O 0.007173 3.086925 25.836044 ( 0.0000, 0.0000, 0.0000) 27 O 4.425118 4.656100 24.724563 ( 0.0000, 0.0000, 0.0000) 28 O 1.960466 4.649137 24.674525 ( 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 3.194921 6.218012 20.171298 ( 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 -0.013388 6.222086 23.372356 ( 0.0000, 0.0000, 0.0000) 38 O 3.212564 6.218678 22.536388 ( 0.0000, 0.0000, 0.0000) 39 O 1.235038 7.775510 21.410313 ( 0.0000, 0.0000, 0.0000) 40 O 5.161837 7.779172 21.402300 ( 0.0000, 0.0000, 0.0000) 41 O 0.019796 6.211162 25.744993 ( 0.0000, 0.0000, 0.0000) 42 O 4.423662 7.771705 24.735372 ( 0.0000, 0.0000, 0.0000) 43 O 1.964271 7.777214 24.684627 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002073 0.002696 21.414330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202850 1.553574 21.469362 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191934 -0.030287 24.857740 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003259 1.561989 24.674304 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002294 3.106564 21.411499 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199816 4.651296 21.446036 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190831 3.133696 24.855417 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006369 4.613711 24.715079 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000694 6.218466 21.433324 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199726 7.785297 21.446217 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.005350 7.807800 24.713825 ( 0.0000, 0.0000, 0.0000) 70 O 3.164914 6.201988 26.841694 ( 0.0000, 0.0000, 0.0000) 71 O 3.170757 2.968063 26.534634 ( 0.0000, 0.0000, 0.0000) 72 O 3.170274 0.146539 26.535972 ( 0.0000, 0.0000, 0.0000) 73 O 1.951090 1.554039 24.572992 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.182427 6.210248 25.199855 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:53:15 -2.14 +inf -537.094846 3 1 iter: 2 03:54:17 -1.47 -2.12 -623.766030 33 1 iter: 3 03:55:19 -1.93 -1.20 -545.732727 36 1 iter: 4 03:56:21 -1.83 -1.66 -536.652085 3 1 iter: 5 03:57:23 -2.67 -2.31 -536.515337 4 1 iter: 6 03:58:25 -3.38 -2.54 -536.431724 3 1 iter: 7 03:59:26 -3.58 -2.79 -536.382908 3 1 iter: 8 04:00:28 -4.08 -2.98 -536.370216 3 1 iter: 9 04:01:31 -4.10 -3.19 -536.388692 3 1 iter: 10 04:02:32 -4.08 -2.95 -536.356038 2 1 iter: 11 04:03:34 -4.65 -3.54 -536.363207 2 1 iter: 12 04:04:36 -4.84 -3.36 -536.361210 3 1 iter: 13 04:05:38 -5.04 -3.47 -536.360741 3 1 iter: 14 04:06:40 -4.89 -3.42 -536.352552 2 1 iter: 15 04:07:42 -4.95 -3.49 -536.357970 2 1 iter: 16 04:08:44 -5.09 -3.71 -536.354075 2 1 iter: 17 04:09:45 -5.52 -3.92 -536.353719 2 1 iter: 18 04:10:47 -5.86 -3.82 -536.354261 2 1 iter: 19 04:11:49 -6.22 -3.81 -536.354575 2 1 iter: 20 04:12:51 -5.93 -4.10 -536.354567 2 1 iter: 21 04:13:53 -5.55 -4.13 -536.356884 2 1 iter: 22 04:14:55 -6.30 -4.09 -536.355646 2 1 iter: 23 04:15:57 -6.59 -4.47 -536.355384 2 1 iter: 24 04:16:58 -6.80 -4.59 -536.356195 2 1 iter: 25 04:18:01 -6.88 -4.28 -536.355474 2 1 iter: 26 04:19:02 -7.52 -4.65 -536.355299 2 1 Converged after 26 iterations. Dipole moment: (-59.843847, -51.901594, -0.548354) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +409.297593 Potential: -576.919319 External: +0.000000 XC: -392.119297 Entropy (-ST): -1.805951 Local: +24.288699 -------------------------- Free energy: -537.258274 Extrapolated: -536.355299 Dipole-layer corrected work functions: 5.685348, 7.349007 eV Fermi level: -6.51718 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55334 0.39296 0 342 -6.52248 0.34217 0 343 -6.48859 0.28601 0 344 -6.42830 0.19425 1 341 -6.58250 0.43849 1 342 -6.55598 0.39721 1 343 -6.52136 0.34031 1 344 -6.47708 0.26738 No gap Forces in eV/Ang: 0 O -0.00024 -0.00130 -0.32999 1 O 0.00099 -0.00915 0.49776 2 O -0.45614 -0.00011 -0.66513 3 O 0.45569 -0.00010 -0.66474 4 O 0.00968 -0.00893 -0.03539 5 O 0.01456 0.07916 0.31857 6 O 0.00630 0.00087 -0.07415 7 O -0.00821 0.00082 -0.07557 8 O -0.00242 -0.02028 0.00985 9 O 0.00152 0.01299 0.00213 10 O -0.01131 -0.00084 -0.00488 11 O 0.00315 0.00053 -0.01646 12 O 0.01878 -0.00575 -0.00906 13 O -0.03181 0.00459 0.01554 14 O -0.00030 0.00199 -0.33087 15 O 0.00103 0.00958 0.49694 16 O -0.45381 -0.00586 -0.65560 17 O 0.45363 -0.00544 -0.65555 18 O 0.01046 0.00987 -0.03070 19 O 0.01439 -0.07872 0.30707 20 O -0.04265 -0.00505 -0.03056 21 O 0.04141 -0.00764 -0.03231 22 O -0.00504 -0.00098 -0.01367 23 O -0.00213 -0.02098 -0.00047 24 O 0.01564 0.00662 -0.00854 25 O 0.00539 0.02912 0.03022 26 O 0.00249 0.00800 0.05588 27 O -0.04851 -0.06645 0.04035 28 O 0.09463 0.01338 0.11039 29 O 0.00050 0.00004 -0.32289 30 O 0.00213 -0.00060 0.53663 31 O -0.45393 0.00597 -0.65564 32 O 0.45372 0.00554 -0.65563 33 O 0.00459 -0.00087 -0.03583 34 O 0.01008 0.00405 0.33750 35 O -0.04079 0.00439 -0.03260 36 O 0.03969 0.00708 -0.03430 37 O 0.02715 0.00756 0.02806 38 O -0.04095 -0.00236 0.02033 39 O 0.01254 -0.00798 -0.01170 40 O 0.00284 -0.03308 0.02617 41 O -0.05866 -0.00685 0.02913 42 O -0.02681 0.04476 -0.01937 43 O 0.06582 0.02589 0.08516 44 O -0.00048 0.00876 1.43574 45 O -0.00056 -0.00900 1.43403 46 O 0.00106 0.00022 1.40263 47 Ru 0.00027 0.00341 1.63873 48 Ru 0.00103 0.00163 -2.41610 49 Ru -0.00341 0.07217 0.27848 50 Ru -0.00089 -0.00585 -0.38071 51 Ru -0.00141 -0.00993 -0.00371 52 Ru -0.02849 -0.00526 -0.02166 53 Ru -0.00955 0.02101 -0.01406 54 Ru -0.03073 0.02053 0.00645 55 Ru 0.00025 -0.00308 1.63801 56 Ru -0.00059 0.04744 -2.38855 57 Ru -0.00371 -0.07532 0.28778 58 Ru -0.00381 0.06912 -0.35605 59 Ru -0.00233 0.00780 -0.01245 60 Ru -0.00517 0.02797 -0.01444 61 Ru -0.00343 -0.06017 -0.00128 62 Ru 0.03483 -0.01717 0.03690 63 Ru 0.00064 -0.00028 1.63315 64 Ru -0.00062 -0.04915 -2.39042 65 Ru -0.00747 0.00409 0.23017 66 Ru -0.00403 -0.06463 -0.35046 67 Ru -0.00112 -0.00263 -0.00421 68 Ru -0.00505 -0.02827 -0.00114 69 Ru 0.02509 -0.03633 0.03008 70 O -0.00294 -0.01087 -0.07585 71 O 0.01872 -0.01839 0.04418 72 O 0.02256 -0.00676 0.05011 73 O 0.07994 0.00715 0.00670 74 Ti 0.03735 0.00925 0.00500 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru 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 3.196864 0.003958 20.163544 ( 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 -0.010174 -0.034448 23.370658 ( 0.0000, 0.0000, 0.0000) 9 O 3.206685 -0.013380 22.737644 ( 0.0000, 0.0000, 0.0000) 10 O 1.252637 1.553333 21.425008 ( 0.0000, 0.0000, 0.0000) 11 O 5.149854 1.553272 21.422320 ( 0.0000, 0.0000, 0.0000) 12 O 0.001878 0.021500 25.808286 ( 0.0000, 0.0000, 0.0000) 13 O 4.432118 1.554305 24.600228 ( 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 3.196762 3.104685 20.164479 ( 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 -0.008460 3.138975 23.364400 ( 0.0000, 0.0000, 0.0000) 23 O 3.207769 3.121078 22.733892 ( 0.0000, 0.0000, 0.0000) 24 O 1.234800 4.661800 21.411642 ( 0.0000, 0.0000, 0.0000) 25 O 5.162437 4.657973 21.406881 ( 0.0000, 0.0000, 0.0000) 26 O 0.004122 3.085330 25.840285 ( 0.0000, 0.0000, 0.0000) 27 O 4.423580 4.656462 24.729228 ( 0.0000, 0.0000, 0.0000) 28 O 1.959580 4.648027 24.684995 ( 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 3.195027 6.217910 20.172426 ( 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 -0.014488 6.222630 23.374231 ( 0.0000, 0.0000, 0.0000) 38 O 3.210313 6.218645 22.535322 ( 0.0000, 0.0000, 0.0000) 39 O 1.234852 7.775287 21.411483 ( 0.0000, 0.0000, 0.0000) 40 O 5.162349 7.778810 21.406975 ( 0.0000, 0.0000, 0.0000) 41 O 0.017588 6.210123 25.747481 ( 0.0000, 0.0000, 0.0000) 42 O 4.421678 7.769363 24.740210 ( 0.0000, 0.0000, 0.0000) 43 O 1.963793 7.777845 24.696131 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002159 0.002513 21.415021 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203439 1.553694 21.471000 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192600 -0.029316 24.864908 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005629 1.563212 24.673546 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002422 3.106618 21.411669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200263 4.650724 21.447544 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191066 3.131257 24.862598 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008421 4.611414 24.717026 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000555 6.218405 21.435965 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200149 7.785832 21.447625 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.007255 7.807062 24.715650 ( 0.0000, 0.0000, 0.0000) 70 O 3.158894 6.201462 26.853292 ( 0.0000, 0.0000, 0.0000) 71 O 3.182179 2.966084 26.542900 ( 0.0000, 0.0000, 0.0000) 72 O 3.182022 0.148259 26.544181 ( 0.0000, 0.0000, 0.0000) 73 O 1.950314 1.553922 24.579643 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.179933 6.208989 25.212281 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:21:18 -2.44 +inf -536.400389 3 1 iter: 2 04:22:20 -2.60 -2.66 -540.178361 4 1 iter: 3 04:23:22 -2.68 -1.87 -537.159930 3 1 iter: 4 04:24:24 -3.29 -2.10 -536.367704 3 1 iter: 5 04:25:26 -4.02 -2.93 -536.364559 3 1 iter: 6 04:26:28 -4.64 -3.43 -536.365489 2 1 iter: 7 04:27:30 -4.75 -3.40 -536.363043 2 1 iter: 8 04:28:31 -5.22 -3.50 -536.355514 2 1 iter: 9 04:29:33 -5.74 -3.47 -536.357853 2 1 iter: 10 04:30:35 -5.68 -3.68 -536.356225 2 1 iter: 11 04:31:37 -5.67 -3.69 -536.358700 2 1 iter: 12 04:32:38 -5.60 -3.92 -536.358469 2 1 iter: 13 04:33:40 -5.76 -4.07 -536.359191 2 1 iter: 14 04:34:42 -6.03 -3.94 -536.356290 2 1 iter: 15 04:35:44 -6.42 -3.92 -536.357666 2 1 iter: 16 04:36:45 -6.81 -4.38 -536.358009 2 1 iter: 17 04:37:47 -6.84 -4.52 -536.357218 2 1 iter: 18 04:38:49 -6.99 -4.23 -536.358302 2 1 iter: 19 04:39:51 -7.20 -4.57 -536.358327 2 1 iter: 20 04:40:53 -7.40 -4.48 -536.358237 2 1 Converged after 20 iterations. Dipole moment: (-58.915953, -51.903493, -0.550043) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +408.188698 Potential: -576.016300 External: +0.000000 XC: -391.914943 Entropy (-ST): -1.803844 Local: +24.286230 -------------------------- Free energy: -537.260159 Extrapolated: -536.358237 Dipole-layer corrected work functions: 5.684703, 7.353487 eV Fermi level: -6.51910 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55409 0.39108 0 342 -6.52608 0.34496 0 343 -6.49039 0.28581 0 344 -6.43024 0.19427 1 341 -6.58597 0.44081 1 342 -6.55741 0.39643 1 343 -6.52349 0.34066 1 344 -6.47965 0.26844 No gap Forces in eV/Ang: 0 O -0.00011 -0.00180 -0.33026 1 O 0.00105 -0.00896 0.49994 2 O -0.45608 -0.00014 -0.66432 3 O 0.45552 -0.00013 -0.66396 4 O 0.01066 -0.00985 -0.03813 5 O 0.01240 0.07713 0.32885 6 O 0.00666 0.00072 -0.07382 7 O -0.00808 0.00068 -0.07451 8 O 0.01202 -0.02167 0.03152 9 O -0.00772 0.01078 0.00203 10 O -0.00355 -0.00210 -0.00703 11 O -0.00490 0.00070 -0.03708 12 O 0.01647 -0.01217 -0.03034 13 O -0.03122 0.00280 -0.02857 14 O -0.00016 0.00226 -0.33121 15 O 0.00105 0.00925 0.49902 16 O -0.45373 -0.00590 -0.65462 17 O 0.45342 -0.00548 -0.65457 18 O 0.01172 0.01066 -0.02862 19 O 0.01210 -0.07742 0.31448 20 O -0.04267 -0.00433 -0.03000 21 O 0.04197 -0.00701 -0.03150 22 O 0.00547 -0.00210 0.00173 23 O -0.01080 -0.01771 -0.01042 24 O 0.02265 0.00458 -0.02421 25 O -0.00067 0.02508 -0.02163 26 O 0.00529 0.02063 0.05154 27 O -0.04423 -0.06610 0.02350 28 O 0.08198 -0.04170 0.09252 29 O 0.00053 0.00003 -0.32325 30 O 0.00227 -0.00051 0.53900 31 O -0.45386 0.00603 -0.65461 32 O 0.45354 0.00560 -0.65461 33 O 0.00710 0.00081 -0.04535 34 O 0.00731 0.00367 0.36063 35 O -0.04104 0.00371 -0.03171 36 O 0.04047 0.00646 -0.03331 37 O 0.05267 0.00666 0.03568 38 O -0.04401 -0.00241 0.03879 39 O 0.01930 -0.00485 -0.02405 40 O -0.00392 -0.03002 -0.02697 41 O -0.07852 -0.00370 0.03793 42 O -0.01770 0.05296 -0.05529 43 O 0.07440 0.04648 0.08757 44 O -0.00051 0.00866 1.43828 45 O -0.00061 -0.00898 1.43654 46 O 0.00063 0.00030 1.40440 47 Ru 0.00035 0.00334 1.63983 48 Ru 0.00124 0.00166 -2.41180 49 Ru -0.00433 0.07294 0.28427 50 Ru -0.00190 -0.00678 -0.37801 51 Ru 0.00203 -0.00764 0.00190 52 Ru -0.03347 -0.00809 -0.00075 53 Ru -0.03218 -0.01632 0.01896 54 Ru -0.00582 0.02773 0.02919 55 Ru 0.00033 -0.00298 1.63900 56 Ru -0.00005 0.04811 -2.38426 57 Ru -0.00456 -0.07596 0.29247 58 Ru -0.00426 0.07329 -0.35071 59 Ru 0.00073 0.00520 -0.00876 60 Ru -0.00990 0.02153 -0.00004 61 Ru -0.02150 -0.01624 0.03378 62 Ru 0.04357 -0.00956 0.06062 63 Ru 0.00069 -0.00033 1.63423 64 Ru -0.00014 -0.04983 -2.38601 65 Ru -0.00836 0.00382 0.23960 66 Ru -0.00444 -0.06757 -0.34394 67 Ru 0.00188 -0.00194 -0.01631 68 Ru -0.01009 -0.02401 0.01426 69 Ru 0.03118 -0.05307 0.04478 70 O 0.03551 -0.01892 -0.06852 71 O -0.03684 -0.00673 -0.01742 72 O -0.02532 0.00453 -0.01183 73 O 0.09507 0.00318 -0.00526 74 Ti 0.06646 0.02445 -0.00976 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru 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 3.197328 0.003573 20.162450 ( 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 -0.009871 -0.034671 23.370585 ( 0.0000, 0.0000, 0.0000) 9 O 3.206490 -0.012952 22.736144 ( 0.0000, 0.0000, 0.0000) 10 O 1.251961 1.553313 21.423176 ( 0.0000, 0.0000, 0.0000) 11 O 5.149587 1.553183 21.422670 ( 0.0000, 0.0000, 0.0000) 12 O 0.003266 0.022074 25.807914 ( 0.0000, 0.0000, 0.0000) 13 O 4.432579 1.554491 24.603096 ( 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 3.197276 3.105117 20.163322 ( 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 -0.008115 3.138545 23.363535 ( 0.0000, 0.0000, 0.0000) 23 O 3.207545 3.120505 22.732382 ( 0.0000, 0.0000, 0.0000) 24 O 1.234921 4.662008 21.411540 ( 0.0000, 0.0000, 0.0000) 25 O 5.162342 4.658920 21.409724 ( 0.0000, 0.0000, 0.0000) 26 O 0.005385 3.084865 25.842656 ( 0.0000, 0.0000, 0.0000) 27 O 4.424138 4.652179 24.727798 ( 0.0000, 0.0000, 0.0000) 28 O 1.962372 4.648090 24.687875 ( 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 3.195368 6.217824 20.171564 ( 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 -0.013626 6.222866 23.375798 ( 0.0000, 0.0000, 0.0000) 38 O 3.208034 6.218498 22.535461 ( 0.0000, 0.0000, 0.0000) 39 O 1.234879 7.774917 21.411202 ( 0.0000, 0.0000, 0.0000) 40 O 5.162222 7.777653 21.409745 ( 0.0000, 0.0000, 0.0000) 41 O 0.014505 6.209923 25.749271 ( 0.0000, 0.0000, 0.0000) 42 O 4.422458 7.772888 24.737230 ( 0.0000, 0.0000, 0.0000) 43 O 1.966421 7.778459 24.698814 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001763 0.002200 21.415013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202397 1.553724 21.469242 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193817 -0.027370 24.864678 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005096 1.563982 24.672982 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002007 3.106818 21.411332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200039 4.651147 21.446357 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192217 3.128374 24.862744 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006191 4.610122 24.718140 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000732 6.218282 21.437346 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199914 7.785277 21.446625 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.005175 7.806601 24.716646 ( 0.0000, 0.0000, 0.0000) 70 O 3.161119 6.201084 26.845429 ( 0.0000, 0.0000, 0.0000) 71 O 3.178619 2.963728 26.542873 ( 0.0000, 0.0000, 0.0000) 72 O 3.178516 0.150200 26.543943 ( 0.0000, 0.0000, 0.0000) 73 O 1.952848 1.554106 24.573732 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.183840 6.209175 25.205329 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:43:07 -2.97 +inf -536.386396 3 1 iter: 2 04:44:10 -2.72 -2.73 -541.876343 3 1 iter: 3 04:45:12 -2.85 -1.76 -536.365220 3 1 iter: 4 04:46:14 -3.68 -3.25 -536.368750 3 1 iter: 5 04:47:16 -4.32 -3.26 -536.366684 3 1 iter: 6 04:48:17 -4.68 -3.54 -536.361712 3 1 iter: 7 04:49:19 -4.95 -3.83 -536.359836 2 1 iter: 8 04:50:21 -5.43 -3.69 -536.365885 2 1 iter: 9 04:51:23 -5.42 -3.61 -536.361755 2 1 iter: 10 04:52:25 -5.61 -4.04 -536.360435 2 1 iter: 11 04:53:27 -5.86 -3.86 -536.362687 2 1 iter: 12 04:54:29 -5.93 -3.87 -536.363413 2 1 iter: 13 04:55:31 -6.01 -3.95 -536.362513 2 1 iter: 14 04:56:33 -6.16 -4.15 -536.362519 2 1 iter: 15 04:57:34 -6.53 -4.19 -536.362674 2 1 iter: 16 04:58:36 -6.40 -4.13 -536.360847 2 1 iter: 17 04:59:38 -6.79 -4.14 -536.361915 2 1 iter: 18 05:00:40 -7.31 -4.41 -536.362094 2 1 iter: 19 05:01:42 -7.48 -4.37 -536.361821 2 1 Converged after 19 iterations. Dipole moment: (-59.146356, -52.052493, -0.549748) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +408.408534 Potential: -576.186968 External: +0.000000 XC: -391.963247 Entropy (-ST): -1.802665 Local: +24.281193 -------------------------- Free energy: -537.263154 Extrapolated: -536.361821 Dipole-layer corrected work functions: 5.683922, 7.351809 eV Fermi level: -6.51787 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55339 0.39192 0 342 -6.52636 0.34747 0 343 -6.48856 0.28484 0 344 -6.42870 0.19385 1 341 -6.58591 0.44256 1 342 -6.55672 0.39729 1 343 -6.52245 0.34098 1 344 -6.47826 0.26817 No gap Forces in eV/Ang: 0 O -0.00014 -0.00216 -0.32882 1 O 0.00077 -0.00899 0.49816 2 O -0.45646 -0.00011 -0.66276 3 O 0.45584 -0.00010 -0.66258 4 O 0.00897 -0.01289 -0.01642 5 O 0.00802 0.07162 0.32943 6 O 0.00680 0.00077 -0.07390 7 O -0.00721 0.00078 -0.07381 8 O 0.01605 -0.02159 0.04545 9 O -0.00418 0.00645 -0.00310 10 O -0.00669 -0.00416 -0.00131 11 O -0.01182 -0.00089 -0.04299 12 O 0.00983 -0.00827 -0.04803 13 O -0.00581 -0.00325 -0.06196 14 O -0.00017 0.00244 -0.32991 15 O 0.00074 0.00941 0.49701 16 O -0.45409 -0.00590 -0.65313 17 O 0.45378 -0.00555 -0.65316 18 O 0.00988 0.01157 -0.00828 19 O 0.00762 -0.07256 0.31303 20 O -0.04178 -0.00426 -0.02978 21 O 0.04178 -0.00687 -0.03144 22 O 0.01184 0.00435 0.01931 23 O -0.00821 -0.00881 -0.01201 24 O 0.01281 0.00026 -0.02622 25 O -0.00713 0.01233 -0.06427 26 O -0.00372 0.01397 0.04253 27 O -0.00555 -0.04686 0.02289 28 O 0.02597 -0.06109 0.06621 29 O 0.00061 -0.00008 -0.32278 30 O 0.00188 -0.00053 0.53735 31 O -0.45422 0.00599 -0.65309 32 O 0.45393 0.00564 -0.65316 33 O 0.00956 0.00248 -0.03524 34 O 0.00321 0.00288 0.37219 35 O -0.04030 0.00357 -0.03138 36 O 0.04042 0.00617 -0.03320 37 O 0.05118 0.00387 0.03560 38 O -0.03074 -0.00341 0.02148 39 O 0.01175 0.00081 -0.02373 40 O -0.00812 -0.01199 -0.06884 41 O -0.07850 -0.00502 0.03110 42 O 0.01175 0.04338 -0.02559 43 O 0.01584 0.04381 0.06858 44 O -0.00032 0.00842 1.43954 45 O -0.00041 -0.00867 1.43772 46 O 0.00031 0.00024 1.40561 47 Ru 0.00031 0.00326 1.64246 48 Ru 0.00122 0.00178 -2.40810 49 Ru -0.00313 0.07181 0.27325 50 Ru -0.00266 -0.00720 -0.37938 51 Ru -0.00139 -0.01028 0.00796 52 Ru -0.02159 -0.00941 0.00818 53 Ru -0.03098 -0.04200 0.02021 54 Ru 0.02904 0.03221 0.03980 55 Ru 0.00028 -0.00281 1.64161 56 Ru 0.00013 0.04789 -2.38068 57 Ru -0.00329 -0.07512 0.28063 58 Ru -0.00400 0.07512 -0.34871 59 Ru -0.00129 0.00942 -0.00481 60 Ru -0.00716 0.00375 0.01728 61 Ru -0.02403 0.03490 0.03255 62 Ru 0.03832 -0.00608 0.06259 63 Ru 0.00055 -0.00041 1.63718 64 Ru 0.00002 -0.04977 -2.38243 65 Ru -0.00714 0.00376 0.22886 66 Ru -0.00421 -0.06843 -0.34100 67 Ru 0.01057 -0.00105 -0.01810 68 Ru -0.00872 -0.00743 0.02449 69 Ru 0.02987 -0.04849 0.04238 70 O 0.01687 -0.01789 0.02889 71 O -0.01078 -0.00068 -0.00724 72 O 0.00738 -0.00766 -0.00745 73 O 0.02192 -0.00281 0.04273 74 Ti 0.05136 0.01638 -0.06037 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru 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 3.197987 0.002902 20.161917 ( 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 -0.009361 -0.035167 23.372039 ( 0.0000, 0.0000, 0.0000) 9 O 3.205695 -0.012296 22.736927 ( 0.0000, 0.0000, 0.0000) 10 O 1.251165 1.553124 21.422276 ( 0.0000, 0.0000, 0.0000) 11 O 5.149473 1.552960 21.423293 ( 0.0000, 0.0000, 0.0000) 12 O 0.003799 0.022495 25.805580 ( 0.0000, 0.0000, 0.0000) 13 O 4.432781 1.554428 24.605736 ( 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 3.198004 3.105809 20.162816 ( 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 -0.007416 3.137661 23.363216 ( 0.0000, 0.0000, 0.0000) 23 O 3.206769 3.119560 22.732851 ( 0.0000, 0.0000, 0.0000) 24 O 1.235425 4.662368 21.411701 ( 0.0000, 0.0000, 0.0000) 25 O 5.162189 4.660196 21.413115 ( 0.0000, 0.0000, 0.0000) 26 O 0.005874 3.084296 25.847439 ( 0.0000, 0.0000, 0.0000) 27 O 4.424023 4.648353 24.729058 ( 0.0000, 0.0000, 0.0000) 28 O 1.964393 4.646192 24.697907 ( 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 3.196029 6.217738 20.171299 ( 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 -0.012293 6.223389 23.378479 ( 0.0000, 0.0000, 0.0000) 38 O 3.204159 6.218272 22.537636 ( 0.0000, 0.0000, 0.0000) 39 O 1.235243 7.774434 21.411134 ( 0.0000, 0.0000, 0.0000) 40 O 5.162042 7.776165 21.412958 ( 0.0000, 0.0000, 0.0000) 41 O 0.009035 6.209038 25.753655 ( 0.0000, 0.0000, 0.0000) 42 O 4.422531 7.774893 24.736265 ( 0.0000, 0.0000, 0.0000) 43 O 1.968419 7.780163 24.709404 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001494 0.001557 21.415785 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201422 1.553588 21.468777 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194627 -0.026432 24.868538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005087 1.565980 24.673916 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001763 3.107283 21.411279 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199921 4.651607 21.447268 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192851 3.125869 24.867207 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004838 4.608270 24.721191 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000535 6.218124 21.438970 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199739 7.784606 21.447789 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.004033 7.804113 24.719123 ( 0.0000, 0.0000, 0.0000) 70 O 3.159813 6.200154 26.845057 ( 0.0000, 0.0000, 0.0000) 71 O 3.180276 2.959093 26.546242 ( 0.0000, 0.0000, 0.0000) 72 O 3.180912 0.154079 26.547093 ( 0.0000, 0.0000, 0.0000) 73 O 1.954440 1.554509 24.577454 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.185756 6.208964 25.204109 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:03:56 -2.81 +inf -536.919463 2 1 iter: 2 05:04:58 -1.60 -2.16 -603.485774 36 1 iter: 3 05:06:00 -2.17 -1.25 -546.103891 36 1 iter: 4 05:07:02 -2.05 -1.65 -536.456451 4 1 iter: 5 05:08:04 -2.89 -2.71 -536.435787 3 1 iter: 6 05:09:06 -3.38 -2.77 -536.393889 3 1 iter: 7 05:10:08 -3.52 -3.09 -536.372067 3 1 iter: 8 05:11:10 -4.36 -2.85 -536.366488 3 1 iter: 9 05:12:12 -4.75 -3.59 -536.375769 2 1 iter: 10 05:13:14 -4.90 -3.33 -536.365226 2 1 iter: 11 05:14:15 -5.23 -3.82 -536.365563 2 1 iter: 12 05:15:17 -5.46 -3.88 -536.367499 2 1 iter: 13 05:16:19 -5.76 -3.78 -536.367100 2 1 iter: 14 05:17:21 -5.83 -3.84 -536.365267 2 1 iter: 15 05:18:23 -6.31 -4.30 -536.365858 2 1 iter: 16 05:19:25 -6.55 -4.17 -536.365295 2 1 iter: 17 05:20:26 -6.80 -4.51 -536.364976 2 1 iter: 18 05:21:28 -7.19 -4.48 -536.365246 2 1 iter: 19 05:22:30 -7.22 -4.63 -536.364552 2 1 iter: 20 05:23:32 -7.30 -4.34 -536.365389 2 1 iter: 21 05:24:34 -7.61 -4.71 -536.365129 2 1 Converged after 21 iterations. Dipole moment: (-59.147728, -52.098951, -0.548740) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +408.097581 Potential: -575.943830 External: +0.000000 XC: -391.892734 Entropy (-ST): -1.802357 Local: +24.275033 -------------------------- Free energy: -537.266308 Extrapolated: -536.365129 Dipole-layer corrected work functions: 5.685385, 7.350216 eV Fermi level: -6.51780 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55365 0.39245 0 342 -6.52736 0.34926 0 343 -6.48825 0.28444 0 344 -6.42819 0.19324 1 341 -6.58694 0.44419 1 342 -6.55686 0.39762 1 343 -6.52207 0.34045 1 344 -6.47860 0.26882 No gap Forces in eV/Ang: 0 O -0.00011 -0.00260 -0.32981 1 O 0.00045 -0.00850 0.49720 2 O -0.45633 0.00004 -0.66521 3 O 0.45569 0.00003 -0.66515 4 O 0.00589 -0.00878 -0.00683 5 O 0.00632 0.06752 0.33543 6 O 0.00712 0.00085 -0.07558 7 O -0.00727 0.00088 -0.07348 8 O 0.02474 -0.02532 0.04973 9 O -0.01391 0.00484 -0.00930 10 O -0.00617 -0.00667 -0.00797 11 O -0.01133 -0.00349 -0.04398 12 O 0.00531 -0.00638 -0.04818 13 O 0.00005 0.00269 -0.07448 14 O -0.00012 0.00272 -0.33170 15 O 0.00039 0.00933 0.49556 16 O -0.45401 -0.00577 -0.65567 17 O 0.45366 -0.00555 -0.65569 18 O 0.00688 0.00565 0.00100 19 O 0.00583 -0.06979 0.31764 20 O -0.04099 -0.00412 -0.03338 21 O 0.04089 -0.00622 -0.03334 22 O 0.02189 -0.00217 0.02939 23 O -0.01624 -0.00823 -0.02461 24 O 0.00767 -0.00304 -0.02750 25 O -0.01253 0.01072 -0.08070 26 O -0.00900 0.01607 0.07579 27 O 0.00386 -0.03709 0.00511 28 O 0.00587 -0.02816 0.06638 29 O 0.00034 -0.00038 -0.32388 30 O 0.00133 -0.00076 0.53675 31 O -0.45418 0.00570 -0.65563 32 O 0.45386 0.00549 -0.65568 33 O 0.01090 0.00259 -0.02016 34 O 0.00145 0.00202 0.37722 35 O -0.03937 0.00325 -0.03498 36 O 0.03934 0.00529 -0.03510 37 O 0.06562 0.02014 0.03723 38 O -0.02639 -0.00381 0.03531 39 O 0.00530 0.00420 -0.02138 40 O -0.01170 -0.00686 -0.08080 41 O -0.05962 -0.00539 0.03091 42 O 0.00930 0.04866 -0.01813 43 O -0.01311 0.03266 0.02371 44 O -0.00031 0.00803 1.43874 45 O -0.00039 -0.00800 1.43656 46 O -0.00002 -0.00006 1.40463 47 Ru 0.00027 0.00313 1.63760 48 Ru 0.00122 0.00230 -2.41461 49 Ru -0.00189 0.06900 0.27564 50 Ru -0.00264 -0.00877 -0.37850 51 Ru -0.00206 -0.00100 0.01939 52 Ru -0.00959 -0.00813 0.03233 53 Ru -0.02017 -0.04708 -0.00638 54 Ru 0.03571 0.02597 0.01712 55 Ru 0.00023 -0.00229 1.63677 56 Ru 0.00063 0.04762 -2.38841 57 Ru -0.00189 -0.07259 0.28279 58 Ru -0.00254 0.07857 -0.35019 59 Ru -0.00061 -0.00093 0.00379 60 Ru -0.00704 -0.02318 0.01246 61 Ru -0.00627 0.05936 0.00304 62 Ru 0.01607 -0.01311 0.04975 63 Ru 0.00039 -0.00080 1.63255 64 Ru 0.00050 -0.05009 -2.38993 65 Ru -0.00581 0.00372 0.23002 66 Ru -0.00277 -0.06973 -0.34019 67 Ru 0.01062 0.00462 -0.01624 68 Ru -0.00796 0.01935 0.01459 69 Ru 0.01523 -0.01915 0.02565 70 O 0.03279 -0.01886 -0.02685 71 O -0.00393 0.00399 0.03374 72 O 0.01051 -0.00765 0.01839 73 O 0.02415 -0.00679 0.01668 74 Ti 0.04411 0.00538 0.02623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199739 0.001008 20.160524 ( 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 -0.007271 -0.037032 23.376848 ( 0.0000, 0.0000, 0.0000) 9 O 3.203085 -0.010440 22.739099 ( 0.0000, 0.0000, 0.0000) 10 O 1.248929 1.552448 21.420011 ( 0.0000, 0.0000, 0.0000) 11 O 5.149120 1.552287 21.423868 ( 0.0000, 0.0000, 0.0000) 12 O 0.004950 0.023019 25.798719 ( 0.0000, 0.0000, 0.0000) 13 O 4.433249 1.554447 24.610536 ( 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 3.199952 3.107649 20.161689 ( 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 -0.004987 3.135136 23.363085 ( 0.0000, 0.0000, 0.0000) 23 O 3.204193 3.116834 22.733659 ( 0.0000, 0.0000, 0.0000) 24 O 1.236805 4.663199 21.411523 ( 0.0000, 0.0000, 0.0000) 25 O 5.161488 4.663742 21.419818 ( 0.0000, 0.0000, 0.0000) 26 O 0.006505 3.083747 25.862274 ( 0.0000, 0.0000, 0.0000) 27 O 4.423519 4.637874 24.732605 ( 0.0000, 0.0000, 0.0000) 28 O 1.969440 4.641465 24.725490 ( 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 3.197970 6.217565 20.170711 ( 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 -0.006994 6.225495 23.385886 ( 0.0000, 0.0000, 0.0000) 38 O 3.193741 6.217596 22.543833 ( 0.0000, 0.0000, 0.0000) 39 O 1.236170 7.773316 21.410558 ( 0.0000, 0.0000, 0.0000) 40 O 5.161310 7.772197 21.419257 ( 0.0000, 0.0000, 0.0000) 41 O -0.005763 6.206619 25.765973 ( 0.0000, 0.0000, 0.0000) 42 O 4.422430 7.781259 24.733941 ( 0.0000, 0.0000, 0.0000) 43 O 1.972720 7.785080 24.736510 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000766 0.000037 21.418381 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198944 1.553046 21.468761 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196381 -0.024637 24.878004 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004646 1.571554 24.676059 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001146 3.108284 21.411340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199501 4.651698 21.449837 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194650 3.120445 24.878433 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001757 4.603090 24.729933 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000193 6.217921 21.442468 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199164 7.783951 21.451054 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.001440 7.797746 24.725808 ( 0.0000, 0.0000, 0.0000) 70 O 3.157081 6.197271 26.843438 ( 0.0000, 0.0000, 0.0000) 71 O 3.185472 2.947834 26.556847 ( 0.0000, 0.0000, 0.0000) 72 O 3.188185 0.163446 26.556508 ( 0.0000, 0.0000, 0.0000) 73 O 1.959252 1.555165 24.587009 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.191089 6.208394 25.204744 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:26:49 -2.03 +inf -536.421345 3 1 iter: 2 05:27:51 -2.41 -2.65 -542.672121 3 1 iter: 3 05:28:53 -2.62 -1.73 -536.482481 2 1 iter: 4 05:29:55 -3.35 -2.47 -536.382454 3 1 iter: 5 05:30:56 -4.03 -2.88 -536.382603 3 1 iter: 6 05:31:58 -4.53 -3.17 -536.376533 3 1 iter: 7 05:33:00 -4.83 -3.23 -536.368821 2 1 iter: 8 05:34:02 -4.85 -3.38 -536.366370 3 1 iter: 9 05:35:03 -4.96 -3.43 -536.380498 2 1 iter: 10 05:36:05 -5.00 -3.20 -536.365154 2 1 iter: 11 05:37:07 -5.06 -3.49 -536.371064 3 1 iter: 12 05:38:09 -5.30 -3.53 -536.369254 3 1 iter: 13 05:39:10 -5.51 -3.74 -536.370241 2 1 iter: 14 05:40:12 -5.86 -3.79 -536.368300 2 1 iter: 15 05:41:14 -6.29 -4.12 -536.369784 2 1 iter: 16 05:42:15 -6.49 -3.91 -536.367917 2 1 iter: 17 05:43:17 -6.49 -4.17 -536.367876 2 1 iter: 18 05:44:19 -6.71 -4.04 -536.368322 2 1 iter: 19 05:45:21 -6.67 -4.14 -536.368627 2 1 iter: 20 05:46:23 -6.54 -4.31 -536.367353 2 1 iter: 21 05:47:25 -6.76 -4.13 -536.367986 2 1 iter: 22 05:48:26 -6.89 -4.42 -536.367824 2 1 iter: 23 05:49:28 -6.94 -4.43 -536.367557 2 1 iter: 24 05:50:30 -7.02 -4.26 -536.367949 2 1 iter: 25 05:51:31 -7.32 -4.49 -536.368129 2 1 iter: 26 05:52:33 -7.85 -4.74 -536.367926 2 1 Converged after 26 iterations. Dipole moment: (-59.209661, -52.052463, -0.547253) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.840205 Potential: -574.883241 External: +0.000000 XC: -391.678445 Entropy (-ST): -1.798336 Local: +24.252722 -------------------------- Free energy: -537.267094 Extrapolated: -536.367926 Dipole-layer corrected work functions: 5.685536, 7.345856 eV Fermi level: -6.51570 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55246 0.39392 0 342 -6.52974 0.35670 0 343 -6.48585 0.28395 0 344 -6.42511 0.19189 1 341 -6.58907 0.45042 1 342 -6.55547 0.39877 1 343 -6.51992 0.34037 1 344 -6.47659 0.26898 No gap Forces in eV/Ang: 0 O -0.00003 -0.00436 -0.32879 1 O -0.00063 -0.00708 0.49672 2 O -0.45545 -0.00019 -0.66483 3 O 0.45487 -0.00021 -0.66517 4 O -0.01100 0.00509 0.04495 5 O 0.00064 0.05613 0.35803 6 O 0.00811 0.00093 -0.07735 7 O -0.00639 0.00106 -0.07136 8 O 0.03689 -0.02394 0.05751 9 O -0.02533 -0.01253 -0.00710 10 O 0.00497 -0.01176 0.00780 11 O -0.01743 -0.00803 -0.03690 12 O -0.02231 0.00933 -0.02911 13 O 0.05334 0.00365 -0.11814 14 O 0.00002 0.00356 -0.33197 15 O -0.00077 0.00817 0.49419 16 O -0.45332 -0.00576 -0.65570 17 O 0.45291 -0.00591 -0.65580 18 O -0.01073 -0.01715 0.05032 19 O -0.00030 -0.06209 0.32822 20 O -0.03901 -0.00354 -0.03826 21 O 0.03978 -0.00464 -0.03548 22 O 0.03279 0.00451 0.04001 23 O -0.02531 0.01434 -0.02518 24 O -0.02309 -0.01841 -0.02076 25 O -0.02564 -0.01245 -0.09894 26 O -0.01398 -0.00576 0.10475 27 O 0.04416 0.06073 -0.03125 28 O -0.10659 0.01150 -0.07387 29 O 0.00013 -0.00054 -0.32414 30 O -0.00018 -0.00044 0.53625 31 O -0.45359 0.00589 -0.65563 32 O 0.45324 0.00603 -0.65570 33 O 0.00793 0.00490 0.03004 34 O -0.00434 0.00018 0.40587 35 O -0.03703 0.00221 -0.04048 36 O 0.03776 0.00307 -0.03790 37 O 0.06907 0.01593 0.01290 38 O 0.03346 0.00162 0.04253 39 O -0.02093 0.02238 -0.00650 40 O -0.02414 0.02347 -0.09565 41 O 0.03658 -0.04770 -0.05352 42 O 0.02086 -0.00903 0.02611 43 O -0.11816 -0.07303 -0.08416 44 O -0.00007 0.00799 1.43774 45 O -0.00008 -0.00845 1.43499 46 O -0.00107 0.00047 1.40392 47 Ru 0.00025 0.00340 1.63876 48 Ru 0.00107 0.00264 -2.41725 49 Ru 0.00180 0.06097 0.27841 50 Ru -0.00429 -0.01414 -0.37170 51 Ru -0.00979 0.00880 0.02803 52 Ru 0.01783 -0.00756 0.05102 53 Ru 0.00869 -0.00473 0.03261 54 Ru 0.07308 0.03628 0.00750 55 Ru 0.00014 -0.00275 1.63765 56 Ru 0.00170 0.04618 -2.38987 57 Ru 0.00212 -0.06679 0.28601 58 Ru -0.00085 0.08282 -0.34472 59 Ru -0.00625 -0.01218 0.00295 60 Ru -0.00379 -0.04267 0.00620 61 Ru 0.02060 0.06553 0.05102 62 Ru -0.01627 -0.03938 0.04963 63 Ru -0.00004 -0.00053 1.63452 64 Ru 0.00155 -0.04922 -2.39308 65 Ru -0.00083 0.00508 0.23896 66 Ru -0.00126 -0.06653 -0.32883 67 Ru 0.01717 0.01177 -0.01514 68 Ru -0.00472 0.04007 -0.00397 69 Ru -0.00543 0.03087 0.00686 70 O 0.07082 -0.00077 0.07047 71 O 0.00546 0.04003 0.02207 72 O 0.01365 -0.04647 -0.01121 73 O -0.06440 -0.02026 -0.00723 74 Ti 0.03474 -0.00555 0.00602 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198950 0.001692 20.161146 ( 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 -0.007642 -0.036881 23.375742 ( 0.0000, 0.0000, 0.0000) 9 O 3.204063 -0.011071 22.738093 ( 0.0000, 0.0000, 0.0000) 10 O 1.249708 1.552592 21.421584 ( 0.0000, 0.0000, 0.0000) 11 O 5.149245 1.552567 21.422190 ( 0.0000, 0.0000, 0.0000) 12 O 0.004840 0.022374 25.801037 ( 0.0000, 0.0000, 0.0000) 13 O 4.433097 1.554419 24.605278 ( 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 3.199081 3.106873 20.162427 ( 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 -0.005695 3.136466 23.363687 ( 0.0000, 0.0000, 0.0000) 23 O 3.205003 3.117769 22.732769 ( 0.0000, 0.0000, 0.0000) 24 O 1.236424 4.662757 21.410825 ( 0.0000, 0.0000, 0.0000) 25 O 5.161449 4.662552 21.414131 ( 0.0000, 0.0000, 0.0000) 26 O 0.006308 3.084621 25.857212 ( 0.0000, 0.0000, 0.0000) 27 O 4.423752 4.642649 24.731353 ( 0.0000, 0.0000, 0.0000) 28 O 1.966933 4.643331 24.713493 ( 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 3.197308 6.217713 20.170742 ( 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 -0.007774 6.224809 23.382632 ( 0.0000, 0.0000, 0.0000) 38 O 3.198471 6.217851 22.542430 ( 0.0000, 0.0000, 0.0000) 39 O 1.235966 7.773961 21.410218 ( 0.0000, 0.0000, 0.0000) 40 O 5.161275 7.773669 21.413668 ( 0.0000, 0.0000, 0.0000) 41 O 0.000353 6.207307 25.760384 ( 0.0000, 0.0000, 0.0000) 42 O 4.422581 7.778880 24.734910 ( 0.0000, 0.0000, 0.0000) 43 O 1.970091 7.782806 24.724114 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001024 0.000565 21.417492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199906 1.553025 21.469165 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195031 -0.026189 24.873451 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004258 1.569706 24.675836 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001391 3.107960 21.411201 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199610 4.651498 21.448894 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193605 3.124054 24.873448 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002956 4.605213 24.727070 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000261 6.218130 21.439739 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199323 7.784377 21.449917 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.002479 7.800111 24.723231 ( 0.0000, 0.0000, 0.0000) 70 O 3.159186 6.198252 26.844754 ( 0.0000, 0.0000, 0.0000) 71 O 3.182802 2.953679 26.551860 ( 0.0000, 0.0000, 0.0000) 72 O 3.184942 0.158191 26.551769 ( 0.0000, 0.0000, 0.0000) 73 O 1.956968 1.554795 24.585040 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.189224 6.208920 25.205075 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:54:47 -2.70 +inf -537.096485 3 1 iter: 2 05:55:49 -1.73 -2.21 -596.584095 34 1 iter: 3 05:56:51 -1.92 -1.31 -536.477655 35 1 iter: 4 05:57:53 -2.65 -2.59 -536.415022 3 1 iter: 5 05:58:55 -3.38 -2.89 -536.384910 3 1 iter: 6 05:59:57 -3.85 -3.22 -536.381762 3 1 iter: 7 06:00:59 -4.36 -3.34 -536.370127 3 1 iter: 8 06:02:01 -4.70 -3.39 -536.367765 2 1 iter: 9 06:03:03 -4.76 -3.27 -536.377869 2 1 iter: 10 06:04:04 -5.28 -3.46 -536.373822 2 1 iter: 11 06:05:06 -5.51 -3.62 -536.371054 2 1 iter: 12 06:06:08 -5.78 -3.73 -536.371167 2 1 iter: 13 06:07:10 -5.66 -3.78 -536.375512 2 1 iter: 14 06:08:11 -5.93 -3.54 -536.372543 2 1 iter: 15 06:09:13 -5.99 -3.79 -536.369743 2 1 iter: 16 06:10:15 -6.11 -4.20 -536.371316 2 1 iter: 17 06:11:17 -6.38 -4.01 -536.369395 2 1 iter: 18 06:12:18 -6.91 -4.18 -536.369479 2 1 iter: 19 06:13:20 -7.15 -4.32 -536.370084 2 1 iter: 20 06:14:22 -7.42 -4.46 -536.370036 2 1 Converged after 20 iterations. Dipole moment: (-59.383232, -51.930007, -0.547663) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +407.332956 Potential: -575.285849 External: +0.000000 XC: -391.766913 Entropy (-ST): -1.799718 Local: +24.249630 -------------------------- Free energy: -537.269895 Extrapolated: -536.370036 Dipole-layer corrected work functions: 5.684874, 7.346438 eV Fermi level: -6.51566 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55242 0.39392 0 342 -6.52769 0.35337 0 343 -6.48618 0.28456 0 344 -6.42532 0.19225 1 341 -6.58717 0.44769 1 342 -6.55536 0.39865 1 343 -6.52006 0.34067 1 344 -6.47639 0.26872 No gap Forces in eV/Ang: 0 O -0.00006 -0.00321 -0.32955 1 O -0.00023 -0.00764 0.49579 2 O -0.45663 -0.00019 -0.66420 3 O 0.45614 -0.00021 -0.66435 4 O -0.00573 0.00195 0.02116 5 O 0.00506 0.06236 0.34481 6 O 0.00682 0.00096 -0.07717 7 O -0.00610 0.00109 -0.07278 8 O 0.02491 -0.01576 0.03429 9 O -0.02151 -0.00774 -0.01177 10 O -0.00041 -0.01017 0.00173 11 O -0.01113 -0.00719 -0.02247 12 O -0.01382 0.01154 -0.01906 13 O 0.00956 0.01049 -0.05884 14 O -0.00008 0.00291 -0.33230 15 O -0.00031 0.00863 0.49369 16 O -0.45448 -0.00580 -0.65497 17 O 0.45412 -0.00579 -0.65500 18 O -0.00491 -0.00972 0.02468 19 O 0.00457 -0.06733 0.32017 20 O -0.04077 -0.00414 -0.03750 21 O 0.04088 -0.00542 -0.03550 22 O 0.02501 -0.00394 0.02357 23 O -0.02070 0.00482 -0.02544 24 O -0.01502 -0.01058 -0.01162 25 O -0.00327 -0.00479 -0.07086 26 O -0.01839 0.00213 0.10878 27 O 0.02530 0.02977 -0.02236 28 O -0.04933 0.00056 -0.01304 29 O 0.00011 -0.00054 -0.32392 30 O 0.00038 -0.00053 0.53528 31 O -0.45474 0.00595 -0.65492 32 O 0.45441 0.00592 -0.65493 33 O 0.00556 0.00285 0.01632 34 O 0.00151 0.00162 0.37985 35 O -0.03862 0.00291 -0.03992 36 O 0.03873 0.00401 -0.03795 37 O 0.05343 0.02618 0.01485 38 O 0.00399 -0.00039 0.03296 39 O -0.01250 0.01431 -0.00310 40 O -0.00211 0.01261 -0.06561 41 O 0.00970 -0.02917 -0.01858 42 O 0.01048 0.00516 0.00625 43 O -0.04493 -0.02428 0.01491 44 O -0.00020 0.00824 1.44209 45 O -0.00023 -0.00864 1.43942 46 O -0.00045 0.00042 1.40821 47 Ru 0.00025 0.00340 1.64060 48 Ru 0.00104 0.00252 -2.41467 49 Ru 0.00108 0.06370 0.28025 50 Ru -0.00332 -0.01264 -0.37391 51 Ru -0.00708 0.00725 0.02211 52 Ru 0.00588 -0.00559 0.03004 53 Ru 0.00789 0.00433 0.01063 54 Ru 0.03489 0.02995 0.00634 55 Ru 0.00017 -0.00281 1.63954 56 Ru 0.00112 0.04634 -2.38723 57 Ru 0.00126 -0.06920 0.28936 58 Ru -0.00147 0.08004 -0.34961 59 Ru -0.00485 -0.00951 0.00466 60 Ru -0.00634 -0.01767 0.00467 61 Ru 0.01980 0.01753 0.02722 62 Ru -0.01003 -0.04022 0.03765 63 Ru 0.00010 -0.00048 1.63594 64 Ru 0.00102 -0.04921 -2.39014 65 Ru -0.00209 0.00516 0.23653 66 Ru -0.00174 -0.06614 -0.33571 67 Ru 0.00502 0.00681 0.00138 68 Ru -0.00636 0.01761 -0.00063 69 Ru -0.00747 0.01131 0.00579 70 O 0.04613 -0.00843 0.01753 71 O 0.00949 0.01218 0.03525 72 O 0.01566 -0.01816 0.01354 73 O -0.01410 -0.00488 -0.01440 74 Ti 0.02848 -0.00081 0.01491 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198899 0.001675 20.161525 ( 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 -0.007459 -0.037825 23.376930 ( 0.0000, 0.0000, 0.0000) 9 O 3.203634 -0.011363 22.738698 ( 0.0000, 0.0000, 0.0000) 10 O 1.249736 1.552338 21.422340 ( 0.0000, 0.0000, 0.0000) 11 O 5.149126 1.552418 21.421381 ( 0.0000, 0.0000, 0.0000) 12 O 0.003747 0.022481 25.800339 ( 0.0000, 0.0000, 0.0000) 13 O 4.432771 1.554555 24.603192 ( 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 3.199047 3.106715 20.162987 ( 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 -0.005559 3.136745 23.364284 ( 0.0000, 0.0000, 0.0000) 23 O 3.204560 3.117934 22.732900 ( 0.0000, 0.0000, 0.0000) 24 O 1.236358 4.662576 21.410449 ( 0.0000, 0.0000, 0.0000) 25 O 5.161401 4.662706 21.412052 ( 0.0000, 0.0000, 0.0000) 26 O 0.005089 3.084750 25.860308 ( 0.0000, 0.0000, 0.0000) 27 O 4.423409 4.643680 24.732605 ( 0.0000, 0.0000, 0.0000) 28 O 1.965864 4.642796 24.715206 ( 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 3.197447 6.217788 20.170934 ( 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 -0.006397 6.225392 23.383104 ( 0.0000, 0.0000, 0.0000) 38 O 3.198403 6.217839 22.543147 ( 0.0000, 0.0000, 0.0000) 39 O 1.235921 7.774253 21.410036 ( 0.0000, 0.0000, 0.0000) 40 O 5.161230 7.773668 21.411619 ( 0.0000, 0.0000, 0.0000) 41 O 0.000100 6.206479 25.760136 ( 0.0000, 0.0000, 0.0000) 42 O 4.422082 7.778336 24.736317 ( 0.0000, 0.0000, 0.0000) 43 O 1.969022 7.782546 24.726359 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000967 0.000567 21.417991 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200062 1.552796 21.470315 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194652 -0.026509 24.875095 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004205 1.570700 24.676202 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001385 3.107898 21.411169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199586 4.651109 21.449369 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193527 3.124565 24.875533 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003586 4.604101 24.728614 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000592 6.218279 21.439438 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199288 7.784770 21.450399 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.003121 7.799868 24.723922 ( 0.0000, 0.0000, 0.0000) 70 O 3.158958 6.197861 26.848963 ( 0.0000, 0.0000, 0.0000) 71 O 3.185645 2.954659 26.553743 ( 0.0000, 0.0000, 0.0000) 72 O 3.188143 0.157042 26.553281 ( 0.0000, 0.0000, 0.0000) 73 O 1.956595 1.554613 24.587657 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.189218 6.208921 25.209342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:16:36 -3.44 +inf -536.370073 3 1 iter: 2 06:17:38 -3.96 -3.44 -536.545640 3 1 iter: 3 06:18:40 -4.25 -2.55 -536.373157 3 1 iter: 4 06:19:42 -4.78 -3.09 -536.372586 3 1 iter: 5 06:20:44 -5.75 -3.65 -536.372347 3 1 iter: 6 06:21:46 -6.05 -3.93 -536.372837 2 1 iter: 7 06:22:47 -6.04 -4.10 -536.373274 2 1 iter: 8 06:23:49 -6.15 -4.07 -536.373850 2 1 iter: 9 06:24:51 -6.30 -3.99 -536.369499 2 1 iter: 10 06:25:53 -6.12 -3.61 -536.371995 2 1 iter: 11 06:26:55 -6.34 -4.28 -536.371738 2 1 iter: 12 06:27:57 -6.53 -4.09 -536.372008 2 1 iter: 13 06:28:58 -6.93 -4.45 -536.371895 2 1 iter: 14 06:30:01 -7.10 -4.38 -536.372243 2 1 iter: 15 06:31:02 -7.48 -4.64 -536.372060 2 1 Converged after 15 iterations. Dipole moment: (-59.300924, -51.798528, -0.546670) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +407.040569 Potential: -575.068807 External: +0.000000 XC: -391.701280 Entropy (-ST): -1.798645 Local: +24.256780 -------------------------- Free energy: -537.271382 Extrapolated: -536.372060 Dipole-layer corrected work functions: 5.685391, 7.343942 eV Fermi level: -6.51467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55122 0.39359 0 342 -6.52894 0.35709 0 343 -6.48535 0.28482 0 344 -6.42411 0.19193 1 341 -6.58766 0.44986 1 342 -6.55405 0.39814 1 343 -6.51881 0.34025 1 344 -6.47573 0.26924 No gap Forces in eV/Ang: 0 O 0.00005 -0.00319 -0.32964 1 O -0.00030 -0.00732 0.49832 2 O -0.45641 -0.00003 -0.66393 3 O 0.45599 -0.00005 -0.66406 4 O -0.00653 0.00577 0.01323 5 O 0.00629 0.06355 0.34934 6 O 0.00677 0.00121 -0.07697 7 O -0.00605 0.00137 -0.07214 8 O 0.02223 -0.00751 0.02724 9 O -0.02171 -0.01107 0.00423 10 O -0.00064 -0.00989 0.00288 11 O -0.00962 -0.00714 -0.00767 12 O -0.01415 0.01776 -0.01858 13 O 0.00916 0.01336 -0.03557 14 O 0.00003 0.00283 -0.33230 15 O -0.00037 0.00865 0.49604 16 O -0.45418 -0.00592 -0.65476 17 O 0.45384 -0.00590 -0.65479 18 O -0.00583 -0.01306 0.01574 19 O 0.00604 -0.06970 0.32033 20 O -0.04080 -0.00445 -0.03796 21 O 0.04082 -0.00550 -0.03522 22 O 0.02125 -0.00235 0.01006 23 O -0.01859 0.00583 -0.00785 24 O -0.01433 -0.00840 -0.00188 25 O 0.00489 -0.00524 -0.04187 26 O -0.01366 -0.00688 0.10592 27 O 0.02605 0.02070 -0.02749 28 O -0.03403 0.00745 -0.00917 29 O 0.00027 -0.00055 -0.32383 30 O 0.00028 -0.00084 0.53678 31 O -0.45446 0.00590 -0.65472 32 O 0.45414 0.00588 -0.65473 33 O 0.00250 0.00146 0.01877 34 O 0.00419 0.00214 0.37856 35 O -0.03833 0.00291 -0.04087 36 O 0.03834 0.00374 -0.03818 37 O 0.03950 0.01917 0.00815 38 O 0.00338 -0.00035 0.02798 39 O -0.00887 0.01327 0.00252 40 O 0.00247 0.01307 -0.03843 41 O 0.00349 -0.02622 -0.00571 42 O 0.00801 -0.00200 -0.00490 43 O -0.02690 -0.03074 0.01994 44 O -0.00020 0.00885 1.43745 45 O -0.00019 -0.00890 1.43438 46 O -0.00054 0.00009 1.40373 47 Ru 0.00027 0.00383 1.64012 48 Ru 0.00097 0.00309 -2.41710 49 Ru 0.00064 0.06460 0.28369 50 Ru -0.00309 -0.01257 -0.37146 51 Ru -0.00813 0.00531 0.01082 52 Ru 0.00345 -0.00503 0.01130 53 Ru 0.00446 0.00632 -0.01597 54 Ru 0.02622 0.04061 0.00430 55 Ru 0.00019 -0.00293 1.63911 56 Ru 0.00108 0.04585 -2.38899 57 Ru 0.00073 -0.07068 0.29425 58 Ru -0.00133 0.07899 -0.34849 59 Ru -0.00733 -0.00443 0.00060 60 Ru -0.00321 0.00444 0.00351 61 Ru 0.01102 0.00962 -0.00385 62 Ru -0.00425 -0.03858 0.00639 63 Ru 0.00013 -0.00079 1.63532 64 Ru 0.00100 -0.04930 -2.39167 65 Ru -0.00223 0.00553 0.24032 66 Ru -0.00158 -0.06498 -0.33348 67 Ru 0.00066 0.00055 0.00322 68 Ru -0.00273 -0.00251 -0.00162 69 Ru -0.00310 -0.00372 -0.00818 70 O 0.04981 -0.01134 0.00248 71 O 0.00056 -0.00558 0.03066 72 O 0.00681 0.00033 0.01417 73 O 0.00169 0.00151 -0.00793 74 Ti 0.03038 0.00401 0.00126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198870 0.001486 20.162083 ( 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 -0.005915 -0.039788 23.380349 ( 0.0000, 0.0000, 0.0000) 9 O 3.202040 -0.011646 22.739548 ( 0.0000, 0.0000, 0.0000) 10 O 1.249251 1.551553 21.423199 ( 0.0000, 0.0000, 0.0000) 11 O 5.148587 1.551925 21.419440 ( 0.0000, 0.0000, 0.0000) 12 O 0.002762 0.023108 25.797618 ( 0.0000, 0.0000, 0.0000) 13 O 4.432945 1.555124 24.598563 ( 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 3.199091 3.106393 20.164000 ( 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 -0.004179 3.136828 23.365431 ( 0.0000, 0.0000, 0.0000) 23 O 3.202944 3.117740 22.732376 ( 0.0000, 0.0000, 0.0000) 24 O 1.236163 4.662186 21.409449 ( 0.0000, 0.0000, 0.0000) 25 O 5.161195 4.663514 21.407853 ( 0.0000, 0.0000, 0.0000) 26 O 0.003750 3.084839 25.870095 ( 0.0000, 0.0000, 0.0000) 27 O 4.424001 4.643878 24.733502 ( 0.0000, 0.0000, 0.0000) 28 O 1.964331 4.641686 24.720393 ( 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 3.198076 6.217934 20.171438 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001928 6.226992 23.384917 ( 0.0000, 0.0000, 0.0000) 38 O 3.197062 6.217696 22.546595 ( 0.0000, 0.0000, 0.0000) 39 O 1.235867 7.774928 21.409428 ( 0.0000, 0.0000, 0.0000) 40 O 5.160917 7.773266 21.407429 ( 0.0000, 0.0000, 0.0000) 41 O -0.002479 6.204071 25.761120 ( 0.0000, 0.0000, 0.0000) 42 O 4.422051 7.779007 24.736969 ( 0.0000, 0.0000, 0.0000) 43 O 1.967349 7.781705 24.732834 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000443 0.000371 21.419313 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199798 1.552139 21.471832 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194309 -0.026717 24.877260 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002709 1.574385 24.677575 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000975 3.107972 21.410996 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199331 4.650989 21.450330 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193882 3.125252 24.879101 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003534 4.600738 24.732352 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001318 6.218470 21.439004 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199003 7.784859 21.451386 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.003173 7.798229 24.725603 ( 0.0000, 0.0000, 0.0000) 70 O 3.160893 6.196498 26.853088 ( 0.0000, 0.0000, 0.0000) 71 O 3.188504 2.954371 26.557565 ( 0.0000, 0.0000, 0.0000) 72 O 3.192113 0.156464 26.555888 ( 0.0000, 0.0000, 0.0000) 73 O 1.956849 1.554583 24.592606 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.191681 6.209215 25.213067 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:33:18 -2.89 +inf -536.505909 3 1 iter: 2 06:34:21 -2.52 -2.62 -548.163125 3 1 iter: 3 06:35:23 -2.72 -1.55 -536.428536 3 1 iter: 4 06:36:25 -3.43 -2.71 -536.377790 3 1 iter: 5 06:37:27 -4.04 -3.20 -536.377921 3 1 iter: 6 06:38:29 -4.43 -3.36 -536.375462 3 1 iter: 7 06:39:31 -4.82 -3.58 -536.375955 3 1 iter: 8 06:40:32 -4.79 -3.69 -536.392769 2 1 iter: 9 06:41:34 -5.61 -3.19 -536.380158 2 1 iter: 10 06:42:36 -5.92 -3.65 -536.378735 2 1 iter: 11 06:43:37 -5.83 -3.78 -536.378245 2 1 iter: 12 06:44:39 -5.78 -3.96 -536.377414 2 1 iter: 13 06:45:41 -5.97 -4.02 -536.376309 2 1 iter: 14 06:46:43 -6.51 -4.13 -536.378380 2 1 iter: 15 06:47:44 -6.46 -4.03 -536.376600 2 1 iter: 16 06:48:46 -6.80 -4.33 -536.376376 2 1 iter: 17 06:49:47 -7.12 -4.22 -536.376844 2 1 iter: 18 06:50:49 -7.28 -4.44 -536.376923 2 1 iter: 19 06:51:51 -7.30 -4.55 -536.376794 2 1 iter: 20 06:52:53 -7.09 -4.42 -536.377277 2 1 iter: 21 06:53:54 -7.55 -4.75 -536.377195 2 1 Converged after 21 iterations. Dipole moment: (-59.501031, -51.601128, -0.547713) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +406.120526 Potential: -574.324227 External: +0.000000 XC: -391.529603 Entropy (-ST): -1.793066 Local: +24.252642 -------------------------- Free energy: -537.273727 Extrapolated: -536.377195 Dipole-layer corrected work functions: 5.684859, 7.346574 eV Fermi level: -6.51572 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55361 0.39575 0 342 -6.53485 0.36513 0 343 -6.48651 0.28500 0 344 -6.42541 0.19228 1 341 -6.59200 0.45465 1 342 -6.55592 0.39945 1 343 -6.52039 0.34112 1 344 -6.47620 0.26832 No gap Forces in eV/Ang: 0 O 0.00006 -0.00341 -0.32940 1 O -0.00047 -0.00782 0.49952 2 O -0.45583 -0.00030 -0.66362 3 O 0.45564 -0.00032 -0.66381 4 O -0.00844 0.00439 0.00652 5 O 0.00630 0.06419 0.35430 6 O 0.00650 0.00117 -0.07576 7 O -0.00540 0.00140 -0.07174 8 O 0.01877 -0.00215 0.00898 9 O -0.02252 -0.01907 0.01766 10 O -0.00191 -0.01083 0.01038 11 O -0.00412 -0.00880 0.02123 12 O -0.02372 0.02530 -0.01792 13 O 0.00783 0.02159 0.00457 14 O -0.00000 0.00260 -0.33246 15 O -0.00053 0.00909 0.49731 16 O -0.45365 -0.00558 -0.65459 17 O 0.45339 -0.00562 -0.65463 18 O -0.00796 -0.01097 0.01020 19 O 0.00642 -0.07296 0.32124 20 O -0.04129 -0.00474 -0.03621 21 O 0.04167 -0.00550 -0.03362 22 O 0.01519 -0.01029 -0.01582 23 O -0.01697 0.00896 0.00271 24 O -0.01116 -0.00606 0.01308 25 O 0.01362 -0.00844 0.01434 26 O -0.01300 -0.01805 0.11321 27 O 0.01706 0.01665 -0.02812 28 O -0.01073 0.02183 -0.01069 29 O 0.00004 -0.00040 -0.32406 30 O -0.00020 -0.00068 0.53680 31 O -0.45403 0.00582 -0.65454 32 O 0.45378 0.00584 -0.65454 33 O -0.00176 0.00045 0.02565 34 O 0.00673 0.00303 0.37588 35 O -0.03809 0.00291 -0.04022 36 O 0.03842 0.00337 -0.03764 37 O 0.01185 0.03341 -0.01079 38 O 0.00933 0.00075 0.02746 39 O -0.00752 0.01146 0.01482 40 O 0.01170 0.01528 0.01818 41 O 0.00362 -0.02801 0.01165 42 O 0.00036 -0.01775 -0.00446 43 O 0.00209 -0.03958 0.00412 44 O -0.00010 0.00822 1.43974 45 O -0.00004 -0.00883 1.43620 46 O -0.00058 0.00074 1.40590 47 Ru 0.00026 0.00332 1.63929 48 Ru 0.00059 0.00330 -2.41254 49 Ru 0.00165 0.06276 0.29287 50 Ru -0.00309 -0.01548 -0.36422 51 Ru -0.00203 0.00192 -0.00862 52 Ru -0.00297 -0.00097 -0.01568 53 Ru 0.00900 0.01756 -0.00895 54 Ru -0.00496 0.03693 0.01904 55 Ru 0.00018 -0.00282 1.63796 56 Ru 0.00091 0.04538 -2.38404 57 Ru 0.00179 -0.07138 0.30674 58 Ru -0.00189 0.07929 -0.34319 59 Ru -0.00397 -0.00569 -0.01605 60 Ru -0.00297 0.01871 -0.00546 61 Ru 0.00694 -0.02011 0.00158 62 Ru 0.00377 -0.04314 -0.00628 63 Ru 0.00005 -0.00035 1.63433 64 Ru 0.00091 -0.04912 -2.38812 65 Ru 0.00089 0.00768 0.25156 66 Ru -0.00206 -0.06177 -0.32567 67 Ru -0.00726 0.00301 0.00275 68 Ru -0.00113 -0.01560 -0.00708 69 Ru 0.00046 -0.00622 -0.01595 70 O 0.05666 -0.01362 -0.01756 71 O 0.00804 -0.01827 -0.00013 72 O 0.00956 0.01899 -0.00965 73 O 0.02308 0.01362 -0.00150 74 Ti 0.00327 -0.00014 0.00475 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198872 0.001026 20.163341 ( 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 -0.002525 -0.042653 23.386777 ( 0.0000, 0.0000, 0.0000) 9 O 3.198289 -0.012324 22.742518 ( 0.0000, 0.0000, 0.0000) 10 O 1.248443 1.549981 21.424192 ( 0.0000, 0.0000, 0.0000) 11 O 5.147496 1.550777 21.417948 ( 0.0000, 0.0000, 0.0000) 12 O 0.000136 0.024775 25.791578 ( 0.0000, 0.0000, 0.0000) 13 O 4.433727 1.556520 24.593831 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.199250 3.105900 20.166033 ( 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 -0.000998 3.135704 23.366982 ( 0.0000, 0.0000, 0.0000) 23 O 3.199441 3.117343 22.732796 ( 0.0000, 0.0000, 0.0000) 24 O 1.235593 4.661493 21.408699 ( 0.0000, 0.0000, 0.0000) 25 O 5.161078 4.664613 21.404567 ( 0.0000, 0.0000, 0.0000) 26 O 0.001094 3.084221 25.890041 ( 0.0000, 0.0000, 0.0000) 27 O 4.424811 4.643370 24.734962 ( 0.0000, 0.0000, 0.0000) 28 O 1.962028 4.639422 24.733458 ( 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 3.199294 6.218143 20.173155 ( 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 0.005637 6.230684 23.389066 ( 0.0000, 0.0000, 0.0000) 38 O 3.193337 6.217433 22.553536 ( 0.0000, 0.0000, 0.0000) 39 O 1.235490 7.776102 21.409248 ( 0.0000, 0.0000, 0.0000) 40 O 5.160625 7.772871 21.404254 ( 0.0000, 0.0000, 0.0000) 41 O -0.008652 6.199114 25.765627 ( 0.0000, 0.0000, 0.0000) 42 O 4.421510 7.779850 24.738092 ( 0.0000, 0.0000, 0.0000) 43 O 1.965164 7.780237 24.748287 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000386 0.000063 21.421792 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199041 1.551123 21.474493 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194547 -0.026041 24.883696 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000594 1.581725 24.680640 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000283 3.107835 21.410541 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198733 4.650916 21.452640 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195028 3.124479 24.888190 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003312 4.593720 24.739686 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002198 6.218865 21.439589 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198375 7.784836 21.453743 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.003218 7.794492 24.729123 ( 0.0000, 0.0000, 0.0000) 70 O 3.163711 6.193739 26.860381 ( 0.0000, 0.0000, 0.0000) 71 O 3.195517 2.950736 26.566132 ( 0.0000, 0.0000, 0.0000) 72 O 3.201082 0.158663 26.562176 ( 0.0000, 0.0000, 0.0000) 73 O 1.958518 1.554825 24.601992 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.195453 6.209272 25.220169 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:56:09 -2.24 +inf -537.187023 3 1 iter: 2 06:57:11 -1.43 -2.09 -628.002212 35 1 iter: 3 06:58:12 -1.91 -1.19 -546.628453 35 1 iter: 4 06:59:14 -1.82 -1.63 -536.515674 3 1 iter: 5 07:00:16 -2.70 -2.49 -536.481947 3 1 iter: 6 07:01:18 -3.31 -2.64 -536.421368 3 1 iter: 7 07:02:19 -3.55 -2.98 -536.384579 3 1 iter: 8 07:03:21 -4.12 -3.18 -536.388461 3 1 iter: 9 07:04:23 -4.33 -3.28 -536.415575 3 1 iter: 10 07:05:25 -4.45 -2.96 -536.387316 2 1 iter: 11 07:06:26 -4.78 -3.49 -536.389898 2 1 iter: 12 07:07:28 -4.98 -3.37 -536.388019 3 1 iter: 13 07:08:30 -5.09 -3.50 -536.387031 3 1 iter: 14 07:09:32 -5.12 -3.48 -536.381146 2 1 iter: 15 07:10:34 -5.43 -3.63 -536.385377 2 1 iter: 16 07:11:35 -5.47 -3.71 -536.382007 2 1 iter: 17 07:12:37 -5.61 -4.00 -536.380927 2 1 iter: 18 07:13:39 -5.82 -3.79 -536.380962 2 1 iter: 19 07:14:40 -6.27 -3.73 -536.381224 2 1 iter: 20 07:15:42 -6.31 -3.91 -536.381587 2 1 iter: 21 07:16:44 -5.76 -3.99 -536.383891 2 1 iter: 22 07:17:46 -6.54 -4.19 -536.382721 2 1 iter: 23 07:18:47 -6.80 -4.57 -536.383359 2 1 iter: 24 07:19:49 -7.20 -4.46 -536.383253 2 1 iter: 25 07:20:51 -7.18 -4.56 -536.382484 2 1 iter: 26 07:21:53 -7.49 -4.38 -536.382962 2 1 Converged after 26 iterations. Dipole moment: (-59.713606, -51.407122, -0.548953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.178865 Potential: -572.744537 External: +0.000000 XC: -391.167055 Entropy (-ST): -1.782850 Local: +24.241190 -------------------------- Free energy: -537.274387 Extrapolated: -536.382962 Dipole-layer corrected work functions: 5.685113, 7.350588 eV Fermi level: -6.51785 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55927 0.40140 0 342 -6.54639 0.38059 0 343 -6.48843 0.28465 0 344 -6.42759 0.19235 1 341 -6.60023 0.46336 1 342 -6.55898 0.40093 1 343 -6.52271 0.34143 1 344 -6.47804 0.26784 No gap Forces in eV/Ang: 0 O 0.00024 -0.00363 -0.32852 1 O -0.00066 -0.00783 0.50258 2 O -0.45514 -0.00020 -0.66375 3 O 0.45526 -0.00021 -0.66405 4 O -0.01004 0.00808 -0.01363 5 O 0.00464 0.06437 0.36865 6 O 0.00547 0.00147 -0.07391 7 O -0.00399 0.00180 -0.07045 8 O 0.00318 0.02866 -0.04489 9 O -0.00843 -0.02358 0.03707 10 O -0.00201 -0.00471 0.01697 11 O 0.00523 -0.00699 0.06349 12 O -0.02253 0.03240 -0.01256 13 O 0.00623 0.02585 0.04999 14 O 0.00020 0.00221 -0.33324 15 O -0.00072 0.00984 0.49982 16 O -0.45305 -0.00535 -0.65490 17 O 0.45287 -0.00554 -0.65498 18 O -0.01039 -0.01072 -0.00601 19 O 0.00513 -0.07804 0.32136 20 O -0.04257 -0.00542 -0.03463 21 O 0.04324 -0.00527 -0.03113 22 O -0.00556 -0.00990 -0.07316 23 O -0.00590 0.01677 0.02355 24 O 0.00117 0.00218 0.03049 25 O 0.00988 -0.01354 0.08191 26 O -0.01532 -0.04120 0.10654 27 O 0.00014 -0.00305 -0.02997 28 O 0.04945 0.04956 -0.03759 29 O -0.00005 -0.00052 -0.32367 30 O -0.00106 -0.00124 0.53813 31 O -0.45365 0.00549 -0.65498 32 O 0.45347 0.00564 -0.65496 33 O -0.00853 -0.00294 0.03368 34 O 0.00812 0.00383 0.37854 35 O -0.03794 0.00259 -0.04056 36 O 0.03846 0.00203 -0.03712 37 O -0.06470 0.02329 -0.04821 38 O 0.04289 0.00303 -0.04082 39 O 0.00276 0.00220 0.02537 40 O 0.00815 0.01728 0.08429 41 O 0.02798 -0.02274 0.02135 42 O -0.00652 -0.03301 -0.00034 43 O 0.05314 -0.00512 -0.06100 44 O 0.00007 0.00780 1.43835 45 O 0.00024 -0.00816 1.43342 46 O -0.00074 0.00067 1.40403 47 Ru 0.00018 0.00324 1.63847 48 Ru -0.00001 0.00489 -2.41142 49 Ru 0.00227 0.06058 0.30886 50 Ru -0.00244 -0.02011 -0.35576 51 Ru 0.00588 -0.00008 -0.01701 52 Ru -0.01325 0.00018 -0.03451 53 Ru 0.00817 0.00110 -0.02738 54 Ru -0.03423 0.05126 0.03704 55 Ru 0.00011 -0.00228 1.63698 56 Ru 0.00081 0.04390 -2.38254 57 Ru 0.00260 -0.07270 0.32794 58 Ru -0.00140 0.08187 -0.33783 59 Ru 0.00130 -0.00783 -0.02862 60 Ru -0.00393 0.03462 -0.00470 61 Ru 0.00078 -0.02259 -0.01539 62 Ru 0.00699 -0.06914 -0.00677 63 Ru -0.00012 -0.00076 1.63331 64 Ru 0.00089 -0.04935 -2.38750 65 Ru 0.00489 0.01012 0.27123 66 Ru -0.00147 -0.05838 -0.31487 67 Ru -0.01106 0.00435 0.00422 68 Ru -0.00081 -0.03192 -0.00068 69 Ru 0.00162 -0.01336 -0.03602 70 O 0.06994 -0.00861 -0.03217 71 O 0.00167 -0.01446 -0.02648 72 O 0.00494 0.02844 -0.03047 73 O 0.02405 0.03235 -0.01941 74 Ti -0.04835 -0.01493 0.01905 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198748 0.001232 20.163058 ( 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 -0.003013 -0.041960 23.385224 ( 0.0000, 0.0000, 0.0000) 9 O 3.198720 -0.012687 22.741914 ( 0.0000, 0.0000, 0.0000) 10 O 1.248560 1.550132 21.423785 ( 0.0000, 0.0000, 0.0000) 11 O 5.147516 1.550814 21.419053 ( 0.0000, 0.0000, 0.0000) 12 O 0.000103 0.025247 25.792505 ( 0.0000, 0.0000, 0.0000) 13 O 4.433952 1.556707 24.595705 ( 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 3.199107 3.105774 20.165659 ( 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 -0.001502 3.135815 23.365911 ( 0.0000, 0.0000, 0.0000) 23 O 3.199913 3.117818 22.732505 ( 0.0000, 0.0000, 0.0000) 24 O 1.235424 4.661527 21.409204 ( 0.0000, 0.0000, 0.0000) 25 O 5.161261 4.664153 21.406196 ( 0.0000, 0.0000, 0.0000) 26 O 0.001215 3.083563 25.888585 ( 0.0000, 0.0000, 0.0000) 27 O 4.425217 4.643155 24.733768 ( 0.0000, 0.0000, 0.0000) 28 O 1.962672 4.640414 24.730213 ( 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 3.199004 6.218086 20.173293 ( 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 0.003814 6.230499 23.388129 ( 0.0000, 0.0000, 0.0000) 38 O 3.194386 6.217509 22.551421 ( 0.0000, 0.0000, 0.0000) 39 O 1.235342 7.776039 21.409631 ( 0.0000, 0.0000, 0.0000) 40 O 5.160828 7.773306 21.405962 ( 0.0000, 0.0000, 0.0000) 41 O -0.007308 6.199523 25.764792 ( 0.0000, 0.0000, 0.0000) 42 O 4.421892 7.779813 24.737626 ( 0.0000, 0.0000, 0.0000) 43 O 1.965962 7.780139 24.744714 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000309 0.000191 21.421223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199034 1.551326 21.473575 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194910 -0.025762 24.882243 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000849 1.581223 24.680158 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000292 3.107677 21.410271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198736 4.651122 21.451882 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195152 3.124138 24.886502 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003024 4.593646 24.738466 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001867 6.218868 21.440039 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198419 7.784664 21.452923 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.002901 7.795388 24.728127 ( 0.0000, 0.0000, 0.0000) 70 O 3.164767 6.194093 26.857852 ( 0.0000, 0.0000, 0.0000) 71 O 3.193950 2.951211 26.564585 ( 0.0000, 0.0000, 0.0000) 72 O 3.199165 0.158579 26.560813 ( 0.0000, 0.0000, 0.0000) 73 O 1.958519 1.555038 24.597752 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.195195 6.209063 25.217797 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:24:07 -3.57 +inf -536.405545 3 1 iter: 2 07:25:10 -3.44 -3.10 -537.305251 3 1 iter: 3 07:26:12 -3.59 -2.06 -536.398099 3 1 iter: 4 07:27:14 -4.25 -3.14 -536.390034 3 1 iter: 5 07:28:15 -5.03 -3.60 -536.388752 3 1 iter: 6 07:29:17 -5.59 -3.60 -536.383200 2 1 iter: 7 07:30:19 -6.01 -3.84 -536.383104 2 1 iter: 8 07:31:21 -6.21 -3.91 -536.384745 2 1 iter: 9 07:32:23 -6.32 -4.21 -536.384304 2 1 iter: 10 07:33:25 -6.47 -4.33 -536.384640 2 1 iter: 11 07:34:26 -6.53 -4.19 -536.384345 2 1 iter: 12 07:35:28 -6.60 -4.41 -536.384248 2 1 iter: 13 07:36:30 -6.93 -4.69 -536.384587 2 1 iter: 14 07:37:31 -7.17 -4.57 -536.383770 2 1 iter: 15 07:38:33 -7.55 -4.40 -536.384282 2 1 Converged after 15 iterations. Dipole moment: (-59.643657, -51.512663, -0.549444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.525296 Potential: -573.030213 External: +0.000000 XC: -391.227018 Entropy (-ST): -1.782939 Local: +24.239123 -------------------------- Free energy: -537.275751 Extrapolated: -536.384282 Dipole-layer corrected work functions: 5.685041, 7.352006 eV Fermi level: -6.51852 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.55958 0.40082 0 342 -6.54677 0.38011 0 343 -6.48894 0.28439 0 344 -6.42812 0.19215 1 341 -6.60084 0.46327 1 342 -6.55943 0.40058 1 343 -6.52328 0.34125 1 344 -6.47872 0.26785 No gap Forces in eV/Ang: 0 O 0.00017 -0.00347 -0.32907 1 O -0.00054 -0.00773 0.50137 2 O -0.45573 -0.00014 -0.66330 3 O 0.45576 -0.00015 -0.66359 4 O -0.00728 0.00377 -0.01120 5 O 0.00321 0.06387 0.36462 6 O 0.00550 0.00144 -0.07431 7 O -0.00415 0.00174 -0.07173 8 O 0.00560 0.01985 -0.02000 9 O -0.00821 -0.01752 0.02764 10 O -0.00104 -0.00589 0.01207 11 O 0.00221 -0.00794 0.04403 12 O -0.01532 0.02269 -0.02298 13 O -0.00231 0.02327 0.03215 14 O 0.00012 0.00221 -0.33374 15 O -0.00063 0.00972 0.49876 16 O -0.45364 -0.00550 -0.65433 17 O 0.45345 -0.00565 -0.65442 18 O -0.00782 -0.00576 -0.00493 19 O 0.00361 -0.07776 0.32077 20 O -0.04293 -0.00521 -0.03356 21 O 0.04365 -0.00528 -0.03106 22 O -0.00073 -0.01549 -0.04786 23 O -0.00634 0.01073 0.01297 24 O 0.00393 0.00345 0.01799 25 O 0.00470 -0.00912 0.05273 26 O -0.00990 -0.02892 0.10137 27 O -0.00269 -0.00345 -0.02248 28 O 0.03487 0.03075 -0.02691 29 O -0.00010 -0.00073 -0.32430 30 O -0.00089 -0.00130 0.53751 31 O -0.45421 0.00558 -0.65437 32 O 0.45403 0.00570 -0.65438 33 O -0.00490 -0.00159 0.01849 34 O 0.00600 0.00418 0.38335 35 O -0.03843 0.00242 -0.03914 36 O 0.03901 0.00212 -0.03678 37 O -0.04380 0.03253 -0.03070 38 O 0.03307 0.00219 -0.01392 39 O 0.00507 0.00105 0.01430 40 O 0.00331 0.01392 0.05502 41 O 0.02209 -0.02582 0.01252 42 O -0.00466 -0.02569 0.00078 43 O 0.03767 -0.00385 -0.05135 44 O 0.00003 0.00789 1.43971 45 O 0.00017 -0.00812 1.43497 46 O -0.00060 0.00053 1.40529 47 Ru 0.00019 0.00346 1.63957 48 Ru 0.00010 0.00483 -2.41153 49 Ru 0.00223 0.06121 0.30217 50 Ru -0.00254 -0.01971 -0.35935 51 Ru 0.00707 0.00207 -0.01444 52 Ru -0.01199 -0.00133 -0.01662 53 Ru 0.00360 -0.00961 -0.02116 54 Ru -0.01851 0.04840 0.03111 55 Ru 0.00013 -0.00241 1.63807 56 Ru 0.00075 0.04404 -2.38257 57 Ru 0.00263 -0.07269 0.32025 58 Ru -0.00178 0.08278 -0.33861 59 Ru 0.00303 -0.00533 -0.02624 60 Ru -0.00436 0.01412 -0.00376 61 Ru -0.00440 -0.00151 -0.00850 62 Ru 0.01242 -0.05257 0.00540 63 Ru -0.00007 -0.00088 1.63438 64 Ru 0.00079 -0.04939 -2.38720 65 Ru 0.00457 0.00967 0.26718 66 Ru -0.00187 -0.05980 -0.31632 67 Ru -0.00769 0.00335 -0.00941 68 Ru -0.00196 -0.01293 -0.00078 69 Ru 0.00670 -0.01989 -0.02595 70 O 0.05738 -0.01034 -0.02029 71 O -0.00629 -0.01199 -0.02897 72 O -0.00032 0.02766 -0.03263 73 O 0.02275 0.02823 0.00234 74 Ti -0.04019 -0.01238 0.01619 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198250 0.001556 20.162813 ( 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 -0.002087 -0.040929 23.384324 ( 0.0000, 0.0000, 0.0000) 9 O 3.197971 -0.013874 22.741751 ( 0.0000, 0.0000, 0.0000) 10 O 1.248524 1.549689 21.423302 ( 0.0000, 0.0000, 0.0000) 11 O 5.147028 1.550273 21.421183 ( 0.0000, 0.0000, 0.0000) 12 O -0.000474 0.027156 25.791452 ( 0.0000, 0.0000, 0.0000) 13 O 4.434824 1.558175 24.597477 ( 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 3.198612 3.105183 20.165682 ( 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 -0.000853 3.135016 23.363727 ( 0.0000, 0.0000, 0.0000) 23 O 3.199328 3.118724 22.731673 ( 0.0000, 0.0000, 0.0000) 24 O 1.234888 4.661336 21.410005 ( 0.0000, 0.0000, 0.0000) 25 O 5.161497 4.663248 21.408268 ( 0.0000, 0.0000, 0.0000) 26 O 0.000916 3.081660 25.894902 ( 0.0000, 0.0000, 0.0000) 27 O 4.426716 4.642625 24.730240 ( 0.0000, 0.0000, 0.0000) 28 O 1.963656 4.642338 24.725890 ( 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 3.198807 6.218058 20.174399 ( 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 0.002428 6.232364 23.387071 ( 0.0000, 0.0000, 0.0000) 38 O 3.196248 6.217620 22.550199 ( 0.0000, 0.0000, 0.0000) 39 O 1.234972 7.776474 21.410406 ( 0.0000, 0.0000, 0.0000) 40 O 5.161024 7.774608 21.408329 ( 0.0000, 0.0000, 0.0000) 41 O -0.005860 6.197906 25.764467 ( 0.0000, 0.0000, 0.0000) 42 O 4.422850 7.779854 24.736186 ( 0.0000, 0.0000, 0.0000) 43 O 1.967277 7.779156 24.740019 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000323 0.000534 21.420761 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198397 1.551279 21.472455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195800 -0.025491 24.879936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000069 1.583946 24.681283 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000111 3.107093 21.409048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198256 4.651631 21.450999 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195817 3.123973 24.885089 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001679 4.590119 24.738792 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001332 6.219138 21.440449 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198062 7.784188 21.451951 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.001728 7.795441 24.726524 ( 0.0000, 0.0000, 0.0000) 70 O 3.170386 6.193677 26.852780 ( 0.0000, 0.0000, 0.0000) 71 O 3.190915 2.950571 26.562616 ( 0.0000, 0.0000, 0.0000) 72 O 3.196276 0.159844 26.558184 ( 0.0000, 0.0000, 0.0000) 73 O 1.959605 1.556234 24.591768 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.195627 6.208543 25.213113 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:40:47 -3.05 +inf -536.406720 3 1 iter: 2 07:41:49 -3.49 -3.07 -536.933878 2 1 iter: 3 07:42:51 -3.79 -2.17 -536.401141 3 1 iter: 4 07:43:53 -4.34 -3.32 -536.390317 3 1 iter: 5 07:44:55 -4.91 -3.35 -536.391315 3 1 iter: 6 07:45:57 -5.33 -3.71 -536.387161 3 1 iter: 7 07:46:59 -5.48 -3.54 -536.388046 2 1 iter: 8 07:48:01 -5.80 -3.78 -536.389188 2 1 iter: 9 07:49:03 -5.89 -3.92 -536.389397 2 1 iter: 10 07:50:05 -5.66 -4.01 -536.391673 3 1 iter: 11 07:51:07 -5.89 -3.70 -536.388775 2 1 iter: 12 07:52:09 -6.10 -4.04 -536.390303 2 1 iter: 13 07:53:11 -6.56 -4.22 -536.389575 2 1 iter: 14 07:54:12 -6.86 -4.49 -536.389593 2 1 iter: 15 07:55:14 -6.99 -4.56 -536.389953 2 1 iter: 16 07:56:16 -7.00 -4.41 -536.389600 2 1 iter: 17 07:57:18 -7.40 -4.57 -536.389374 2 1 Converged after 17 iterations. Dipole moment: (-59.796199, -51.708818, -0.550217) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.492789 Potential: -573.014747 External: +0.000000 XC: -391.222268 Entropy (-ST): -1.778104 Local: +24.243904 -------------------------- Free energy: -537.278426 Extrapolated: -536.389374 Dipole-layer corrected work functions: 5.685798, 7.355110 eV Fermi level: -6.52045 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.56370 0.40430 0 342 -6.55108 0.38397 0 343 -6.49058 0.28392 0 344 -6.42974 0.19173 1 341 -6.60473 0.46603 1 342 -6.56124 0.40038 1 343 -6.52482 0.34060 1 344 -6.48047 0.26757 No gap Forces in eV/Ang: 0 O 0.00019 -0.00355 -0.33031 1 O -0.00026 -0.00790 0.50006 2 O -0.45580 -0.00033 -0.66440 3 O 0.45574 -0.00034 -0.66460 4 O -0.00211 -0.00369 -0.01283 5 O 0.00123 0.06382 0.36146 6 O 0.00550 0.00154 -0.07441 7 O -0.00476 0.00181 -0.07322 8 O -0.00019 0.01737 0.02147 9 O 0.00342 -0.00058 0.01490 10 O 0.00074 -0.00248 0.00173 11 O -0.00063 -0.00627 0.01189 12 O -0.00192 -0.00634 -0.05427 13 O -0.00945 0.01418 0.00831 14 O 0.00015 0.00181 -0.33464 15 O -0.00041 0.00959 0.49752 16 O -0.45371 -0.00551 -0.65530 17 O 0.45355 -0.00562 -0.65541 18 O -0.00354 0.00459 -0.00938 19 O 0.00152 -0.08079 0.31297 20 O -0.04347 -0.00521 -0.03184 21 O 0.04405 -0.00499 -0.02990 22 O -0.00410 -0.01130 -0.02154 23 O -0.00009 -0.00401 0.00882 24 O 0.01051 0.01280 -0.00177 25 O -0.00766 0.00399 0.01762 26 O -0.00181 0.00114 0.10079 27 O -0.01004 -0.02155 0.00167 28 O 0.02030 -0.02584 -0.00216 29 O -0.00004 -0.00064 -0.32485 30 O -0.00080 -0.00113 0.53640 31 O -0.45430 0.00577 -0.65530 32 O 0.45418 0.00587 -0.65533 33 O -0.00291 -0.00103 -0.01015 34 O 0.00433 0.00549 0.38946 35 O -0.03866 0.00203 -0.03796 36 O 0.03907 0.00151 -0.03631 37 O -0.02736 0.01951 0.00352 38 O 0.01252 0.00136 -0.00160 39 O 0.01208 -0.00756 -0.00765 40 O -0.00999 0.00226 0.01424 41 O 0.01794 -0.02514 -0.01194 42 O -0.00600 -0.01281 0.01405 43 O 0.02750 0.01104 -0.02292 44 O 0.00002 0.00755 1.43720 45 O 0.00012 -0.00808 1.43219 46 O -0.00024 0.00092 1.40258 47 Ru 0.00010 0.00359 1.63824 48 Ru 0.00011 0.00491 -2.41577 49 Ru 0.00153 0.06238 0.29559 50 Ru -0.00144 -0.02061 -0.36553 51 Ru 0.00364 0.00344 0.00370 52 Ru -0.00781 -0.00641 0.01081 53 Ru 0.00469 -0.02582 -0.03867 54 Ru -0.01072 0.06184 0.02289 55 Ru 0.00006 -0.00280 1.63653 56 Ru 0.00047 0.04404 -2.38597 57 Ru 0.00208 -0.07454 0.31629 58 Ru -0.00135 0.08570 -0.34314 59 Ru 0.00098 0.00195 -0.00347 60 Ru 0.00332 -0.00340 0.00970 61 Ru 0.00099 0.02820 -0.03312 62 Ru 0.00700 -0.03905 0.00408 63 Ru -0.00007 -0.00066 1.63278 64 Ru 0.00045 -0.04948 -2.39132 65 Ru 0.00359 0.01021 0.26715 66 Ru -0.00137 -0.06140 -0.31934 67 Ru -0.00878 -0.00385 -0.00343 68 Ru 0.00388 0.00583 0.01421 69 Ru 0.00153 -0.03421 -0.01107 70 O 0.00883 -0.00027 0.02789 71 O 0.00069 0.00929 -0.00974 72 O 0.00097 0.01109 -0.01354 73 O -0.01273 0.02058 0.03287 74 Ti -0.02216 -0.00643 -0.00057 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197617 0.001746 20.162934 ( 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 0.000090 -0.040773 23.386357 ( 0.0000, 0.0000, 0.0000) 9 O 3.195490 -0.015813 22.743873 ( 0.0000, 0.0000, 0.0000) 10 O 1.248153 1.548423 21.423624 ( 0.0000, 0.0000, 0.0000) 11 O 5.146091 1.548981 21.423735 ( 0.0000, 0.0000, 0.0000) 12 O -0.003140 0.030290 25.786384 ( 0.0000, 0.0000, 0.0000) 13 O 4.435907 1.560789 24.598008 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198026 3.104266 20.166544 ( 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 0.000860 3.133628 23.360996 ( 0.0000, 0.0000, 0.0000) 23 O 3.197094 3.119748 22.731719 ( 0.0000, 0.0000, 0.0000) 24 O 1.234248 4.661105 21.410874 ( 0.0000, 0.0000, 0.0000) 25 O 5.161639 4.662829 21.410205 ( 0.0000, 0.0000, 0.0000) 26 O -0.001335 3.078751 25.914174 ( 0.0000, 0.0000, 0.0000) 27 O 4.428416 4.641728 24.727718 ( 0.0000, 0.0000, 0.0000) 28 O 1.964009 4.643016 24.728162 ( 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 3.199013 6.218062 20.176687 ( 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 0.003085 6.236471 23.387677 ( 0.0000, 0.0000, 0.0000) 38 O 3.196986 6.217675 22.551289 ( 0.0000, 0.0000, 0.0000) 39 O 1.234647 7.777323 21.411331 ( 0.0000, 0.0000, 0.0000) 40 O 5.160992 7.775919 21.410578 ( 0.0000, 0.0000, 0.0000) 41 O -0.006604 6.193117 25.766041 ( 0.0000, 0.0000, 0.0000) 42 O 4.423235 7.779246 24.736382 ( 0.0000, 0.0000, 0.0000) 43 O 1.968364 7.777697 24.742723 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000628 0.000794 21.421559 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197337 1.550641 21.472769 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197096 -0.025403 24.880527 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000898 1.592043 24.684449 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000370 3.106395 21.407380 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197637 4.652281 21.451540 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197157 3.123761 24.888009 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000519 4.581336 24.742742 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000992 6.219562 21.441626 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197591 7.783604 21.452492 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000940 7.793116 24.726124 ( 0.0000, 0.0000, 0.0000) 70 O 3.177461 6.191912 26.853377 ( 0.0000, 0.0000, 0.0000) 71 O 3.192814 2.948448 26.565324 ( 0.0000, 0.0000, 0.0000) 72 O 3.199298 0.162485 26.558984 ( 0.0000, 0.0000, 0.0000) 73 O 1.960844 1.558233 24.591295 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196631 6.207565 25.213894 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:59:32 -2.61 +inf -536.461481 3 1 iter: 2 08:00:34 -3.01 -2.68 -536.713928 3 1 iter: 3 08:01:36 -3.40 -2.33 -536.789207 4 1 iter: 4 08:02:37 -3.54 -2.35 -536.443539 3 1 iter: 5 08:03:39 -4.45 -2.65 -536.400461 3 1 iter: 6 08:04:41 -4.93 -3.38 -536.398415 2 1 iter: 7 08:05:43 -5.28 -3.53 -536.398598 2 1 iter: 8 08:06:44 -5.51 -3.57 -536.400941 2 1 iter: 9 08:07:46 -5.51 -3.73 -536.399963 2 1 iter: 10 08:08:48 -5.39 -3.95 -536.399331 3 1 iter: 11 08:09:49 -5.64 -3.74 -536.398589 3 1 iter: 12 08:10:51 -6.18 -4.06 -536.399171 2 1 iter: 13 08:11:53 -6.46 -4.29 -536.398136 2 1 iter: 14 08:12:55 -6.45 -4.02 -536.401244 2 1 iter: 15 08:13:56 -6.57 -3.84 -536.399220 2 1 iter: 16 08:14:58 -7.13 -4.51 -536.399173 2 1 iter: 17 08:16:00 -7.41 -4.54 -536.399082 2 1 Converged after 17 iterations. Dipole moment: (-59.804762, -51.822508, -0.553437) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +403.237706 Potential: -572.011133 External: +0.000000 XC: -390.991771 Entropy (-ST): -1.763961 Local: +24.248096 -------------------------- Free energy: -537.281063 Extrapolated: -536.399082 Dipole-layer corrected work functions: 5.685872, 7.364951 eV Fermi level: -6.52541 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.57861 0.41996 0 342 -6.55891 0.38865 0 343 -6.49516 0.28330 0 344 -6.43418 0.19102 1 341 -6.61332 0.47110 1 342 -6.56640 0.40070 1 343 -6.52959 0.34029 1 344 -6.48514 0.26712 No gap Forces in eV/Ang: 0 O 0.00020 -0.00383 -0.33027 1 O 0.00006 -0.00764 0.50130 2 O -0.45580 -0.00017 -0.66396 3 O 0.45579 -0.00016 -0.66410 4 O 0.00404 -0.01118 -0.01502 5 O -0.00254 0.06326 0.36879 6 O 0.00507 0.00203 -0.07374 7 O -0.00463 0.00230 -0.07461 8 O -0.00973 0.03396 0.04442 9 O 0.02364 0.01991 0.00530 10 O 0.00273 0.00405 -0.01100 11 O -0.00101 -0.00347 -0.01236 12 O 0.02841 -0.03479 -0.07036 13 O -0.01686 0.00676 -0.00659 14 O 0.00019 0.00133 -0.33550 15 O -0.00016 0.00992 0.49846 16 O -0.45385 -0.00570 -0.65477 17 O 0.45375 -0.00584 -0.65489 18 O 0.00102 0.01420 -0.01213 19 O -0.00216 -0.08625 0.30668 20 O -0.04524 -0.00545 -0.02835 21 O 0.04599 -0.00436 -0.02706 22 O -0.01503 -0.00927 0.00198 23 O 0.00826 -0.01380 0.00798 24 O 0.01725 0.02468 -0.01719 25 O -0.02047 0.01289 -0.00488 26 O 0.00336 0.02150 0.04054 27 O -0.01241 -0.04491 0.00892 28 O 0.01575 -0.06021 -0.00767 29 O -0.00006 -0.00076 -0.32421 30 O -0.00092 -0.00179 0.53773 31 O -0.45457 0.00580 -0.65473 32 O 0.45455 0.00592 -0.65478 33 O -0.00401 -0.00189 -0.03816 34 O 0.00240 0.00714 0.40129 35 O -0.03945 0.00105 -0.03587 36 O 0.03995 -0.00028 -0.03508 37 O -0.03185 -0.00457 0.03525 38 O 0.00187 0.00106 -0.00495 39 O 0.01729 -0.01915 -0.02711 40 O -0.02165 -0.00798 -0.01497 41 O 0.02788 -0.02321 -0.02861 42 O -0.00280 -0.00546 0.01335 43 O 0.01462 0.03315 -0.02858 44 O 0.00005 0.00740 1.43635 45 O 0.00015 -0.00737 1.42986 46 O 0.00002 0.00054 1.40104 47 Ru -0.00002 0.00413 1.63913 48 Ru -0.00011 0.00641 -2.41481 49 Ru 0.00071 0.06286 0.29651 50 Ru -0.00024 -0.02399 -0.36849 51 Ru 0.00263 0.00251 0.02512 52 Ru -0.00532 -0.01057 0.03503 53 Ru -0.00415 -0.02895 -0.03076 54 Ru -0.00714 0.07385 0.02952 55 Ru -0.00001 -0.00281 1.63697 56 Ru 0.00015 0.04297 -2.38428 57 Ru 0.00145 -0.07742 0.32303 58 Ru -0.00082 0.09078 -0.34519 59 Ru 0.00088 0.01060 0.01343 60 Ru 0.00885 -0.02645 0.02314 61 Ru -0.00443 0.03451 -0.02859 62 Ru 0.00495 -0.02067 0.01011 63 Ru -0.00011 -0.00125 1.63297 64 Ru 0.00006 -0.04997 -2.38961 65 Ru 0.00343 0.01194 0.27895 66 Ru -0.00069 -0.06190 -0.31610 67 Ru -0.00864 -0.00838 -0.00010 68 Ru 0.00751 0.02966 0.02938 69 Ru 0.00034 -0.04127 -0.01510 70 O 0.00233 0.00467 0.03524 71 O -0.00838 0.02890 -0.03558 72 O -0.01565 -0.00624 -0.03929 73 O -0.03135 0.01847 0.04120 74 Ti -0.01424 -0.00534 0.00107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197011 0.001741 20.162713 ( 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 0.001954 -0.039479 23.388179 ( 0.0000, 0.0000, 0.0000) 9 O 3.194297 -0.016573 22.745318 ( 0.0000, 0.0000, 0.0000) 10 O 1.247913 1.547629 21.424141 ( 0.0000, 0.0000, 0.0000) 11 O 5.145607 1.548098 21.424817 ( 0.0000, 0.0000, 0.0000) 12 O -0.003419 0.031378 25.781814 ( 0.0000, 0.0000, 0.0000) 13 O 4.436402 1.562833 24.596452 ( 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 3.197372 3.103792 20.167023 ( 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 0.002091 3.132335 23.358992 ( 0.0000, 0.0000, 0.0000) 23 O 3.195669 3.119981 22.731600 ( 0.0000, 0.0000, 0.0000) 24 O 1.234232 4.661377 21.410956 ( 0.0000, 0.0000, 0.0000) 25 O 5.161292 4.662584 21.410056 ( 0.0000, 0.0000, 0.0000) 26 O -0.002019 3.077692 25.927279 ( 0.0000, 0.0000, 0.0000) 27 O 4.429521 4.641055 24.725028 ( 0.0000, 0.0000, 0.0000) 28 O 1.964739 4.643241 24.726491 ( 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 3.198976 6.218048 20.177707 ( 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 0.002896 6.239204 23.387472 ( 0.0000, 0.0000, 0.0000) 38 O 3.198701 6.217773 22.552803 ( 0.0000, 0.0000, 0.0000) 39 O 1.234877 7.777654 21.411333 ( 0.0000, 0.0000, 0.0000) 40 O 5.160495 7.776931 21.410450 ( 0.0000, 0.0000, 0.0000) 41 O -0.005309 6.189542 25.766100 ( 0.0000, 0.0000, 0.0000) 42 O 4.423669 7.778421 24.735905 ( 0.0000, 0.0000, 0.0000) 43 O 1.969401 7.776940 24.740540 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000691 0.001061 21.422329 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196410 1.549940 21.473148 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197606 -0.026273 24.878131 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001509 1.598789 24.688021 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000616 3.106065 21.406330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197264 4.652742 21.452233 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197821 3.124955 24.887309 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000464 4.575526 24.744846 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000542 6.219778 21.441175 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197324 7.783323 21.453377 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000381 7.790711 24.724603 ( 0.0000, 0.0000, 0.0000) 70 O 3.183869 6.190914 26.852201 ( 0.0000, 0.0000, 0.0000) 71 O 3.191436 2.948026 26.564049 ( 0.0000, 0.0000, 0.0000) 72 O 3.198489 0.163727 26.556345 ( 0.0000, 0.0000, 0.0000) 73 O 1.961134 1.560270 24.592470 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196307 6.207037 25.212645 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:18:13 -2.85 +inf -536.634596 3 1 iter: 2 08:19:15 -2.27 -2.47 -558.039572 3 1 iter: 3 08:20:17 -2.45 -1.45 -536.500544 3 1 iter: 4 08:21:19 -3.17 -2.66 -536.424197 3 1 iter: 5 08:22:21 -3.84 -3.14 -536.422297 3 1 iter: 6 08:23:23 -4.38 -3.35 -536.408619 3 1 iter: 7 08:24:25 -4.76 -3.47 -536.405319 2 1 iter: 8 08:25:27 -5.01 -3.38 -536.406953 2 1 iter: 9 08:26:29 -5.45 -3.73 -536.406123 2 1 iter: 10 08:27:31 -5.58 -3.71 -536.407159 2 1 iter: 11 08:28:32 -5.86 -3.91 -536.407942 2 1 iter: 12 08:29:34 -5.80 -3.86 -536.407272 2 1 iter: 13 08:30:36 -5.88 -4.15 -536.405469 2 1 iter: 14 08:31:38 -6.35 -4.03 -536.407034 2 1 iter: 15 08:32:40 -6.54 -4.24 -536.406238 2 1 iter: 16 08:33:42 -6.83 -4.21 -536.406135 2 1 iter: 17 08:34:43 -7.12 -4.41 -536.406802 2 1 iter: 18 08:35:45 -7.39 -4.45 -536.406409 2 1 iter: 19 08:36:47 -7.56 -4.65 -536.406327 2 1 Converged after 19 iterations. Dipole moment: (-60.045090, -51.913373, -0.555651) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +402.783646 Potential: -571.654260 External: +0.000000 XC: -390.905339 Entropy (-ST): -1.754017 Local: +24.246633 -------------------------- Free energy: -537.283336 Extrapolated: -536.406327 Dipole-layer corrected work functions: 5.685606, 7.371403 eV Fermi level: -6.52850 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.58905 0.43127 0 342 -6.56295 0.39019 0 343 -6.49836 0.28347 0 344 -6.43702 0.19067 1 341 -6.61774 0.47292 1 342 -6.56985 0.40127 1 343 -6.53259 0.34014 1 344 -6.48811 0.26691 No gap Forces in eV/Ang: 0 O 0.00007 -0.00385 -0.32988 1 O 0.00032 -0.00773 0.50127 2 O -0.45613 -0.00050 -0.66396 3 O 0.45619 -0.00049 -0.66399 4 O 0.00575 -0.01108 -0.00738 5 O -0.00293 0.06327 0.36987 6 O 0.00460 0.00220 -0.07337 7 O -0.00486 0.00240 -0.07510 8 O -0.01737 0.01899 0.03258 9 O 0.02822 0.02521 0.00472 10 O 0.00454 0.00323 -0.01815 11 O -0.00395 -0.00520 -0.01567 12 O 0.02771 -0.03001 -0.06281 13 O -0.01089 0.00910 -0.00050 14 O 0.00009 0.00107 -0.33618 15 O 0.00011 0.00972 0.49849 16 O -0.45429 -0.00563 -0.65482 17 O 0.45427 -0.00575 -0.65490 18 O 0.00172 0.01193 -0.00389 19 O -0.00254 -0.08839 0.30674 20 O -0.04601 -0.00564 -0.02729 21 O 0.04634 -0.00418 -0.02663 22 O -0.02064 -0.01461 0.01999 23 O 0.00833 -0.01497 -0.00624 24 O 0.01174 0.02577 -0.01608 25 O -0.01559 0.01407 0.00358 26 O 0.00553 0.03211 0.07373 27 O -0.00071 -0.04725 0.00858 28 O -0.00217 -0.06561 0.00023 29 O -0.00008 -0.00082 -0.32307 30 O -0.00083 -0.00146 0.53929 31 O -0.45518 0.00605 -0.65474 32 O 0.45526 0.00618 -0.65475 33 O -0.00439 -0.00024 -0.03376 34 O 0.00177 0.00765 0.39377 35 O -0.03944 0.00067 -0.03596 36 O 0.03952 -0.00095 -0.03575 37 O -0.02689 0.01522 0.03611 38 O -0.01561 0.00108 -0.01717 39 O 0.00531 -0.01971 -0.01954 40 O -0.00799 -0.01067 -0.00018 41 O 0.02171 -0.01948 -0.01839 42 O 0.00504 -0.00635 0.01624 43 O -0.00091 0.02281 -0.01139 44 O 0.00005 0.00684 1.44092 45 O 0.00013 -0.00764 1.43410 46 O 0.00035 0.00152 1.40557 47 Ru -0.00009 0.00387 1.63980 48 Ru -0.00030 0.00643 -2.41267 49 Ru -0.00042 0.06262 0.29709 50 Ru 0.00131 -0.02910 -0.36995 51 Ru 0.00460 -0.00697 0.04161 52 Ru -0.00065 -0.00412 0.02670 53 Ru 0.00099 -0.00595 -0.03354 54 Ru -0.01330 0.02635 0.01769 55 Ru -0.00006 -0.00338 1.63749 56 Ru -0.00026 0.04247 -2.38064 57 Ru 0.00036 -0.07994 0.32782 58 Ru -0.00005 0.09341 -0.34807 59 Ru 0.00360 0.01558 0.01765 60 Ru 0.00842 -0.03414 0.02034 61 Ru 0.00245 -0.00391 -0.03413 62 Ru -0.00601 0.02219 0.00009 63 Ru -0.00013 -0.00045 1.63330 64 Ru -0.00036 -0.04962 -2.38840 65 Ru 0.00312 0.01425 0.28050 66 Ru 0.00024 -0.05916 -0.31632 67 Ru -0.00555 0.00182 0.01753 68 Ru 0.00556 0.03402 0.02309 69 Ru -0.00447 -0.00920 -0.04530 70 O 0.01012 0.00334 0.02702 71 O 0.00676 0.04139 -0.01582 72 O -0.00401 -0.01621 -0.01980 73 O -0.03225 0.01668 0.02444 74 Ti 0.00687 -0.00581 0.00209 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195670 0.001481 20.162082 ( 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 0.006344 -0.037198 23.393466 ( 0.0000, 0.0000, 0.0000) 9 O 3.191186 -0.018592 22.749136 ( 0.0000, 0.0000, 0.0000) 10 O 1.246933 1.545331 21.425182 ( 0.0000, 0.0000, 0.0000) 11 O 5.144118 1.545500 21.427556 ( 0.0000, 0.0000, 0.0000) 12 O -0.004849 0.034734 25.768900 ( 0.0000, 0.0000, 0.0000) 13 O 4.437979 1.568544 24.592862 ( 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 3.195884 3.102630 20.168332 ( 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 0.004831 3.129031 23.353812 ( 0.0000, 0.0000, 0.0000) 23 O 3.191701 3.120650 22.730525 ( 0.0000, 0.0000, 0.0000) 24 O 1.234066 4.662337 21.411031 ( 0.0000, 0.0000, 0.0000) 25 O 5.160399 4.662668 21.410265 ( 0.0000, 0.0000, 0.0000) 26 O -0.004681 3.074857 25.967090 ( 0.0000, 0.0000, 0.0000) 27 O 4.433130 4.637563 24.718780 ( 0.0000, 0.0000, 0.0000) 28 O 1.966234 4.642885 24.725257 ( 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 3.199029 6.218025 20.180422 ( 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 0.003097 6.247463 23.388007 ( 0.0000, 0.0000, 0.0000) 38 O 3.201761 6.217961 22.555686 ( 0.0000, 0.0000, 0.0000) 39 O 1.235169 7.778373 21.411301 ( 0.0000, 0.0000, 0.0000) 40 O 5.159435 7.778903 21.410796 ( 0.0000, 0.0000, 0.0000) 41 O -0.003417 6.179209 25.766991 ( 0.0000, 0.0000, 0.0000) 42 O 4.425188 7.777165 24.735439 ( 0.0000, 0.0000, 0.0000) 43 O 1.971804 7.774814 24.738457 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001049 0.001240 21.425281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193913 1.548082 21.474029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199403 -0.027342 24.873204 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002917 1.617130 24.696930 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001431 3.105610 21.403462 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196402 4.653280 21.453988 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200092 3.126171 24.887243 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.003053 4.559334 24.751689 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000360 6.220597 21.441271 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196670 7.783154 21.455606 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.001215 7.784815 24.720504 ( 0.0000, 0.0000, 0.0000) 70 O 3.201434 6.187682 26.850743 ( 0.0000, 0.0000, 0.0000) 71 O 3.190250 2.947554 26.563202 ( 0.0000, 0.0000, 0.0000) 72 O 3.198956 0.166347 26.551477 ( 0.0000, 0.0000, 0.0000) 73 O 1.961707 1.565615 24.594666 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197437 6.205416 25.211000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:39:01 -2.01 +inf -536.511156 3 1 iter: 2 08:40:03 -2.60 -2.74 -538.547043 3 1 iter: 3 08:41:05 -2.71 -1.98 -537.683474 3 1 iter: 4 08:42:06 -3.32 -2.01 -536.470697 3 1 iter: 5 08:43:08 -3.83 -2.72 -536.428491 3 1 iter: 6 08:44:10 -4.26 -3.06 -536.422166 3 1 iter: 7 08:45:12 -4.73 -3.24 -536.423153 3 1 iter: 8 08:46:13 -4.86 -3.35 -536.428731 2 1 iter: 9 08:47:15 -4.67 -3.21 -536.435964 3 1 iter: 10 08:48:17 -4.68 -2.82 -536.419896 2 1 iter: 11 08:49:18 -5.03 -3.46 -536.420073 3 1 iter: 12 08:50:20 -5.02 -3.57 -536.417901 3 1 iter: 13 08:51:22 -5.24 -3.68 -536.416035 2 1 iter: 14 08:52:23 -5.46 -3.63 -536.418474 2 1 iter: 15 08:53:25 -5.83 -3.77 -536.416053 2 1 iter: 16 08:54:27 -6.28 -3.99 -536.416392 2 1 iter: 17 08:55:29 -6.55 -4.10 -536.416656 2 1 iter: 18 08:56:30 -6.79 -4.14 -536.416312 2 1 iter: 19 08:57:32 -6.78 -4.17 -536.416081 2 1 iter: 20 08:58:34 -6.92 -3.99 -536.417008 2 1 iter: 21 08:59:36 -7.22 -4.44 -536.416776 2 1 iter: 22 09:00:37 -6.68 -4.50 -536.416630 2 1 iter: 23 09:01:39 -6.85 -4.54 -536.417307 2 1 iter: 24 09:02:40 -7.37 -4.47 -536.417054 2 1 iter: 25 09:03:42 -7.68 -4.59 -536.416928 2 1 Converged after 25 iterations. Dipole moment: (-60.469020, -52.096607, -0.562616) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.157607 Potential: -570.377225 External: +0.000000 XC: -390.594143 Entropy (-ST): -1.728630 Local: +24.261148 -------------------------- Free energy: -537.281243 Extrapolated: -536.416928 Dipole-layer corrected work functions: 5.685894, 7.392822 eV Fermi level: -6.53936 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.61985 0.46069 0 342 -6.57496 0.39205 0 343 -6.50995 0.28467 0 344 -6.44747 0.19013 1 341 -6.62963 0.47434 1 342 -6.58130 0.40223 1 343 -6.54328 0.33987 1 344 -6.49903 0.26702 No gap Forces in eV/Ang: 0 O -0.00009 -0.00482 -0.32707 1 O 0.00090 -0.00727 0.50415 2 O -0.45427 -0.00024 -0.66430 3 O 0.45452 -0.00022 -0.66410 4 O 0.01272 -0.01147 0.00436 5 O -0.00583 0.06189 0.37953 6 O 0.00434 0.00293 -0.07235 7 O -0.00585 0.00308 -0.07619 8 O -0.04381 0.03978 -0.00673 9 O 0.05589 0.04761 0.00556 10 O 0.01064 0.01325 -0.03014 11 O -0.00967 0.00330 -0.02743 12 O 0.02865 -0.03978 0.03085 13 O -0.00002 -0.01689 -0.00893 14 O -0.00003 0.00170 -0.33902 15 O 0.00073 0.01074 0.50111 16 O -0.45275 -0.00576 -0.65496 17 O 0.45294 -0.00588 -0.65497 18 O 0.00393 0.01283 0.00707 19 O -0.00513 -0.09165 0.30030 20 O -0.04828 -0.00629 -0.02367 21 O 0.04802 -0.00372 -0.02470 22 O -0.03331 -0.01640 0.06709 23 O 0.01546 -0.02550 -0.01767 24 O 0.00456 0.03014 -0.01782 25 O -0.01141 0.01943 0.00657 26 O 0.02017 0.06970 -0.11822 27 O 0.01070 -0.04078 0.01469 28 O -0.01897 -0.08345 -0.00439 29 O -0.00014 -0.00111 -0.32198 30 O -0.00073 -0.00281 0.54329 31 O -0.45410 0.00590 -0.65514 32 O 0.45439 0.00607 -0.65510 33 O -0.00599 0.00113 -0.06086 34 O -0.00045 0.00805 0.39296 35 O -0.03909 -0.00080 -0.03529 36 O 0.03855 -0.00342 -0.03669 37 O -0.02265 -0.06340 0.05131 38 O -0.04354 0.00154 -0.03785 39 O -0.01035 -0.02330 -0.00601 40 O 0.00657 -0.02113 0.01729 41 O 0.00217 0.03302 -0.00711 42 O 0.01466 -0.01186 0.01199 43 O -0.02034 0.01761 0.00522 44 O 0.00010 0.00625 1.44129 45 O 0.00014 -0.00640 1.43182 46 O 0.00092 0.00125 1.40473 47 Ru -0.00029 0.00390 1.63669 48 Ru -0.00080 0.00917 -2.40928 49 Ru -0.00266 0.06118 0.29867 50 Ru 0.00449 -0.04304 -0.37063 51 Ru 0.00623 -0.01180 0.06320 52 Ru 0.00939 0.00570 0.01711 53 Ru -0.01269 0.01932 -0.00457 54 Ru -0.00738 -0.07263 0.05483 55 Ru -0.00017 -0.00299 1.63463 56 Ru -0.00111 0.04052 -2.37640 57 Ru -0.00223 -0.08389 0.33945 58 Ru 0.00157 0.10025 -0.35121 59 Ru 0.00679 0.00795 0.01926 60 Ru 0.00623 -0.03652 -0.00015 61 Ru -0.01126 -0.04836 -0.01181 62 Ru -0.02186 0.11896 0.05459 63 Ru -0.00023 -0.00101 1.62990 64 Ru -0.00126 -0.05071 -2.38608 65 Ru 0.00256 0.01856 0.29602 66 Ru 0.00214 -0.05148 -0.30983 67 Ru -0.00125 0.01813 0.01913 68 Ru 0.00247 0.02991 -0.00193 69 Ru -0.00902 0.07150 -0.10912 70 O -0.01500 0.01598 0.00170 71 O 0.02135 0.06302 -0.01234 72 O 0.00003 -0.02847 -0.03064 73 O -0.03523 -0.01086 -0.00014 74 Ti 0.04680 -0.01103 0.01285 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196623 0.001430 20.162249 ( 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 0.002916 -0.037959 23.389985 ( 0.0000, 0.0000, 0.0000) 9 O 3.194198 -0.016498 22.746713 ( 0.0000, 0.0000, 0.0000) 10 O 1.247640 1.547053 21.424526 ( 0.0000, 0.0000, 0.0000) 11 O 5.145271 1.547272 21.425174 ( 0.0000, 0.0000, 0.0000) 12 O -0.002901 0.031377 25.777040 ( 0.0000, 0.0000, 0.0000) 13 O 4.436617 1.564735 24.594462 ( 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 3.196814 3.103702 20.167296 ( 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 0.002386 3.131000 23.357583 ( 0.0000, 0.0000, 0.0000) 23 O 3.194732 3.119716 22.731100 ( 0.0000, 0.0000, 0.0000) 24 O 1.234561 4.662319 21.410568 ( 0.0000, 0.0000, 0.0000) 25 O 5.160668 4.662940 21.409672 ( 0.0000, 0.0000, 0.0000) 26 O -0.002401 3.078002 25.939971 ( 0.0000, 0.0000, 0.0000) 27 O 4.430565 4.639291 24.723115 ( 0.0000, 0.0000, 0.0000) 28 O 1.965360 4.642133 24.724629 ( 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 3.198799 6.218026 20.177817 ( 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 0.002070 6.241683 23.387522 ( 0.0000, 0.0000, 0.0000) 38 O 3.199961 6.217879 22.553294 ( 0.0000, 0.0000, 0.0000) 39 O 1.235204 7.777411 21.410868 ( 0.0000, 0.0000, 0.0000) 40 O 5.159980 7.777289 21.410033 ( 0.0000, 0.0000, 0.0000) 41 O -0.003535 6.186222 25.765753 ( 0.0000, 0.0000, 0.0000) 42 O 4.424249 7.777647 24.736006 ( 0.0000, 0.0000, 0.0000) 43 O 1.970254 7.776634 24.737863 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000615 0.000948 21.423915 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195614 1.549260 21.473594 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197939 -0.026868 24.874838 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001376 1.604735 24.691667 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000731 3.106261 21.405640 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197198 4.652450 21.453035 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198338 3.125423 24.885484 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001043 4.571484 24.746716 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000133 6.220116 21.440760 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197281 7.783776 21.454462 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000122 7.788845 24.721671 ( 0.0000, 0.0000, 0.0000) 70 O 3.189821 6.190091 26.851862 ( 0.0000, 0.0000, 0.0000) 71 O 3.190422 2.949435 26.562230 ( 0.0000, 0.0000, 0.0000) 72 O 3.197669 0.163678 26.553194 ( 0.0000, 0.0000, 0.0000) 73 O 1.960459 1.562345 24.594317 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196170 6.206474 25.212117 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:05:55 -2.35 +inf -536.700738 3 1 iter: 2 09:06:57 -2.12 -2.47 -560.072114 3 1 iter: 3 09:07:59 -2.32 -1.45 -536.575087 4 1 iter: 4 09:09:01 -2.93 -2.53 -536.493172 3 1 iter: 5 09:10:03 -3.75 -2.65 -536.430949 3 1 iter: 6 09:11:05 -4.19 -3.22 -536.425143 3 1 iter: 7 09:12:06 -4.68 -3.25 -536.413817 3 1 iter: 8 09:13:08 -5.06 -3.27 -536.411997 2 1 iter: 9 09:14:10 -5.32 -3.22 -536.413158 2 1 iter: 10 09:15:11 -5.34 -3.57 -536.415641 3 1 iter: 11 09:16:13 -5.29 -3.60 -536.420493 3 1 iter: 12 09:17:15 -5.41 -3.29 -536.411395 2 1 iter: 13 09:18:16 -5.40 -3.55 -536.417255 2 1 iter: 14 09:19:18 -5.35 -3.49 -536.410389 3 1 iter: 15 09:20:20 -5.92 -3.66 -536.412245 2 1 iter: 16 09:21:21 -6.16 -4.22 -536.412920 2 1 iter: 17 09:22:23 -6.73 -4.20 -536.412692 2 1 iter: 18 09:23:25 -6.99 -4.20 -536.412334 2 1 iter: 19 09:24:26 -7.13 -4.39 -536.412940 2 1 iter: 20 09:25:28 -7.23 -4.24 -536.412591 2 1 iter: 21 09:26:30 -7.10 -4.45 -536.412453 2 1 iter: 22 09:27:31 -6.88 -4.59 -536.412755 2 1 iter: 23 09:28:33 -7.06 -4.61 -536.412576 2 1 iter: 24 09:29:35 -7.13 -4.38 -536.412358 2 1 iter: 25 09:30:36 -7.67 -4.72 -536.412524 2 1 Converged after 25 iterations. Dipole moment: (-60.188693, -51.981644, -0.558424) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +402.526108 Potential: -571.465826 External: +0.000000 XC: -390.848807 Entropy (-ST): -1.745285 Local: +24.248643 -------------------------- Free energy: -537.285167 Extrapolated: -536.412524 Dipole-layer corrected work functions: 5.685673, 7.379885 eV Fermi level: -6.53278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.59926 0.44023 0 342 -6.56762 0.39082 0 343 -6.50326 0.28448 0 344 -6.44147 0.19092 1 341 -6.62242 0.47347 1 342 -6.57430 0.40156 1 343 -6.53697 0.34032 1 344 -6.49218 0.26658 No gap Forces in eV/Ang: 0 O -0.00007 -0.00398 -0.32817 1 O 0.00041 -0.00746 0.50349 2 O -0.45496 -0.00021 -0.66424 3 O 0.45508 -0.00021 -0.66419 4 O 0.00745 -0.00604 0.00079 5 O -0.00346 0.06087 0.37411 6 O 0.00502 0.00282 -0.07282 7 O -0.00543 0.00289 -0.07569 8 O -0.02454 0.00494 0.00625 9 O 0.02866 0.03205 0.01501 10 O 0.00581 0.00176 -0.01965 11 O -0.00208 -0.00478 -0.01347 12 O 0.02229 -0.01724 -0.03531 13 O -0.00216 0.00808 0.00149 14 O -0.00007 0.00193 -0.33642 15 O 0.00033 0.01031 0.50044 16 O -0.45317 -0.00564 -0.65507 17 O 0.45324 -0.00577 -0.65514 18 O 0.00271 0.00686 0.00080 19 O -0.00313 -0.08759 0.30949 20 O -0.04666 -0.00617 -0.02599 21 O 0.04678 -0.00418 -0.02648 22 O -0.01960 -0.01478 0.04396 23 O 0.00829 -0.01610 -0.00889 24 O 0.00049 0.02285 -0.00707 25 O -0.00295 0.01098 0.01167 26 O 0.01589 0.02250 0.00038 27 O 0.00470 -0.03029 -0.00046 28 O -0.01173 -0.05272 -0.00583 29 O -0.00008 -0.00146 -0.32275 30 O -0.00067 -0.00225 0.54153 31 O -0.45420 0.00577 -0.65505 32 O 0.45434 0.00591 -0.65506 33 O -0.00324 0.00096 -0.02500 34 O 0.00092 0.00912 0.38943 35 O -0.03901 0.00020 -0.03595 36 O 0.03890 -0.00184 -0.03660 37 O -0.01879 0.02558 0.03067 38 O -0.02517 -0.00090 -0.01809 39 O -0.00371 -0.01363 -0.00649 40 O 0.00347 -0.00595 0.01231 41 O 0.01217 0.01012 -0.01050 42 O 0.00864 -0.01130 0.00951 43 O -0.00706 0.00575 0.00220 44 O 0.00005 0.00685 1.43961 45 O 0.00011 -0.00696 1.43173 46 O 0.00053 0.00094 1.40389 47 Ru -0.00010 0.00381 1.63748 48 Ru -0.00044 0.00781 -2.41013 49 Ru -0.00080 0.06096 0.29728 50 Ru 0.00160 -0.03421 -0.36773 51 Ru 0.00081 0.00036 0.02934 52 Ru 0.00759 0.00134 0.00660 53 Ru -0.00603 0.00518 -0.00560 54 Ru -0.00529 0.00924 0.02359 55 Ru -0.00006 -0.00278 1.63542 56 Ru -0.00055 0.04191 -2.37893 57 Ru -0.00047 -0.07978 0.33074 58 Ru 0.00026 0.09413 -0.34844 59 Ru 0.00153 0.00732 0.01244 60 Ru 0.00395 -0.01348 -0.00171 61 Ru -0.00627 -0.03102 -0.00256 62 Ru -0.00985 0.02493 0.01259 63 Ru -0.00012 -0.00103 1.63118 64 Ru -0.00061 -0.05056 -2.38674 65 Ru 0.00233 0.01558 0.28385 66 Ru 0.00058 -0.05503 -0.31239 67 Ru -0.00158 0.00227 0.01361 68 Ru 0.00315 0.01320 -0.00626 69 Ru -0.00261 0.01313 -0.04611 70 O 0.01449 0.00630 0.00793 71 O 0.01298 0.04043 -0.01572 72 O 0.00260 -0.01469 -0.02099 73 O -0.02156 0.01522 0.00594 74 Ti 0.02343 -0.01019 0.00784 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196736 0.001300 20.162067 ( 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 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 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 3.196825 3.103893 20.167128 ( 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 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 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 3.198661 6.218024 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 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.186493 25.765138 ( 0.0000, 0.0000, 0.0000) 42 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970361 7.776838 24.736732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.604854 24.692124 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197349 4.652218 21.452913 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000900 4.572144 24.746564 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000065 6.220123 21.440702 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 70 O 3.190106 6.190301 26.851812 ( 0.0000, 0.0000, 0.0000) 71 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 72 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 73 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:32:50 -4.23 +inf -536.415037 3 1 iter: 2 09:33:52 -4.89 -3.92 -536.409763 3 1 iter: 3 09:34:54 -5.19 -3.28 -536.424293 3 1 iter: 4 09:35:56 -5.58 -3.22 -536.414228 3 1 iter: 5 09:36:58 -6.21 -3.96 -536.412833 2 1 iter: 6 09:38:00 -6.77 -4.34 -536.413103 2 1 iter: 7 09:39:01 -6.73 -4.27 -536.412535 2 1 iter: 8 09:40:03 -6.91 -4.50 -536.412663 2 1 iter: 9 09:41:05 -7.20 -4.61 -536.412675 2 1 iter: 10 09:42:07 -7.37 -4.74 -536.412783 2 1 iter: 11 09:43:08 -7.58 -4.74 -536.412671 2 1 Converged after 11 iterations. Dipole moment: (-60.158671, -51.997249, -0.557833) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +402.724155 Potential: -571.618774 External: +0.000000 XC: -390.892585 Entropy (-ST): -1.745991 Local: +24.247528 -------------------------- Free energy: -537.285667 Extrapolated: -536.412671 Dipole-layer corrected work functions: 5.686028, 7.378445 eV Fermi level: -6.53224 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.59837 0.43970 0 342 -6.56678 0.39034 0 343 -6.50289 0.28477 0 344 -6.44095 0.19094 1 341 -6.62169 0.47322 1 342 -6.57346 0.40109 1 343 -6.53616 0.33987 1 344 -6.49187 0.26695 No gap Forces in eV/Ang: 0 O -0.00007 -0.00413 -0.32887 1 O 0.00041 -0.00744 0.50286 2 O -0.45519 -0.00025 -0.66426 3 O 0.45528 -0.00024 -0.66418 4 O 0.00560 -0.00362 0.00286 5 O -0.00222 0.06004 0.37566 6 O 0.00488 0.00281 -0.07383 7 O -0.00540 0.00273 -0.07572 8 O -0.02021 0.01012 0.00583 9 O 0.02080 0.03001 0.01636 10 O 0.00630 0.00216 -0.01412 11 O 0.00024 -0.00146 -0.01157 12 O 0.01687 -0.00890 -0.03449 13 O -0.00153 0.00175 0.00624 14 O -0.00008 0.00215 -0.33739 15 O 0.00039 0.01026 0.49983 16 O -0.45340 -0.00568 -0.65503 17 O 0.45346 -0.00579 -0.65507 18 O 0.00195 0.00409 0.00280 19 O -0.00225 -0.08523 0.30964 20 O -0.04620 -0.00626 -0.02842 21 O 0.04629 -0.00470 -0.02910 22 O -0.01515 -0.01204 0.02630 23 O 0.00630 -0.01549 -0.01035 24 O -0.00410 0.01630 0.00044 25 O 0.00059 0.00903 0.01343 26 O 0.01160 0.01625 0.01726 27 O 0.00313 -0.01514 -0.00501 28 O -0.01168 -0.03564 -0.01444 29 O -0.00010 -0.00126 -0.32366 30 O -0.00052 -0.00226 0.54103 31 O -0.45445 0.00585 -0.65507 32 O 0.45455 0.00597 -0.65505 33 O -0.00098 0.00163 -0.01897 34 O 0.00016 0.00880 0.38657 35 O -0.03850 0.00032 -0.03846 36 O 0.03840 -0.00117 -0.03903 37 O -0.01255 0.01739 0.02163 38 O -0.02467 0.00076 -0.01347 39 O -0.00683 -0.00641 0.00322 40 O 0.00640 -0.00405 0.01530 41 O 0.01374 0.00729 -0.00881 42 O 0.00529 -0.01193 0.00423 43 O -0.00491 -0.00151 0.00044 44 O 0.00003 0.00713 1.43908 45 O 0.00009 -0.00735 1.43108 46 O 0.00042 0.00104 1.40334 47 Ru -0.00009 0.00385 1.63746 48 Ru -0.00036 0.00790 -2.41358 49 Ru -0.00103 0.06111 0.29425 50 Ru 0.00159 -0.03486 -0.36785 51 Ru 0.00262 0.00025 0.01811 52 Ru 0.00706 0.00099 -0.00279 53 Ru -0.00337 0.00626 -0.00895 54 Ru -0.00477 0.00339 0.01508 55 Ru -0.00006 -0.00283 1.63547 56 Ru -0.00050 0.04185 -2.38202 57 Ru -0.00079 -0.07993 0.32779 58 Ru 0.00007 0.09361 -0.34980 59 Ru 0.00231 0.00262 0.01265 60 Ru 0.00011 -0.00360 -0.00698 61 Ru -0.00399 -0.03059 -0.00570 62 Ru -0.00791 0.01775 0.00605 63 Ru -0.00012 -0.00101 1.63142 64 Ru -0.00050 -0.05059 -2.39001 65 Ru 0.00226 0.01594 0.27797 66 Ru 0.00038 -0.05416 -0.31352 67 Ru -0.00103 0.00362 0.01359 68 Ru -0.00029 0.00599 -0.00782 69 Ru -0.00009 0.00986 -0.02991 70 O 0.01303 0.00639 0.00654 71 O 0.01352 0.03165 -0.00137 72 O 0.00517 -0.00853 -0.01045 73 O -0.01240 0.00819 -0.00029 74 Ti 0.01820 -0.01179 0.00191 Writing to Ti-B-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.859 4.858 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 591.315 591.315 1.0% | Hamiltonian: 23.825 0.006 0.0% | Atomic: 3.039 0.036 0.0% | XC Correction: 3.004 3.004 0.0% | Calculate atomic Hamiltonians: 0.353 0.353 0.0% | Communicate: 10.048 10.048 0.0% | Hartree integrate/restrict: 0.233 0.233 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.257 2.279 0.0% | Communicate bwd 0: 0.708 0.708 0.0% | Communicate bwd 1: 0.804 0.804 0.0% | Communicate fwd 0: 0.663 0.663 0.0% | Communicate fwd 1: 0.860 0.860 0.0% | fft: 0.447 0.447 0.0% | fft2: 0.497 0.497 0.0% | XC 3D grid: 3.866 3.866 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 51.637 4.586 0.0% | LCAO eigensolver: 23.407 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.051 7.051 0.0% | Orbital Layouts: 16.252 16.252 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.080 0.080 0.0% | LCAO to grid: 19.964 19.964 0.0% | Set positions (LCAO WFS): 3.679 2.918 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: 0.394 0.394 0.0% | mktci: 0.360 0.360 0.0% | Redistribute: 0.061 0.061 0.0% | SCF-cycle: 56514.804 2.307 0.0% | Davidson: 55617.003 9577.804 16.2% |-----| Apply hamiltonian: 1441.657 1441.657 2.4% || Subspace diag: 8142.970 0.595 0.0% | calc_h_matrix: 3248.241 2200.373 3.7% || Apply hamiltonian: 1047.868 1047.868 1.8% || diagonalize: 584.870 584.870 1.0% | rotate_psi: 4309.264 4309.264 7.3% |--| calc. matrices: 23121.374 16715.798 28.3% |----------| Apply hamiltonian: 6405.577 6405.577 10.8% |---| diagonalize: 4889.578 4889.578 8.3% |--| rotate_psi: 8443.620 8443.620 14.3% |-----| Density: 115.033 0.030 0.0% | Atomic density matrices: 14.236 14.236 0.0% | Mix: 4.697 4.697 0.0% | Multipole moments: 1.284 1.284 0.0% | Pseudo density: 94.786 94.765 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 548.462 0.133 0.0% | Atomic: 69.893 0.884 0.0% | XC Correction: 69.010 69.010 0.1% | Calculate atomic Hamiltonians: 8.282 8.282 0.0% | Communicate: 230.013 230.013 0.4% | Hartree integrate/restrict: 5.438 5.438 0.0% | Poisson: 145.154 52.813 0.1% | Communicate bwd 0: 16.447 16.447 0.0% | Communicate bwd 1: 18.703 18.703 0.0% | Communicate fwd 0: 15.329 15.329 0.0% | Communicate fwd 1: 20.026 20.026 0.0% | fft: 10.356 10.356 0.0% | fft2: 11.479 11.479 0.0% | XC 3D grid: 89.041 89.041 0.2% | vbar: 0.509 0.509 0.0% | Orthonormalize: 232.000 0.051 0.0% | calc_s_matrix: 41.258 41.258 0.1% | inverse-cholesky: 102.526 102.526 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 88.159 88.159 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1883.827 1883.827 3.2% || ------------------------------------------------------------------- Total: 59070.329 100.0% Memory usage: 507.55 MiB Date: Thu Nov 25 09:43:25 2021