___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node436.cluster Date: Wed Nov 24 22:33:43 2021 Arch: x86_64 Pid: 20219 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: -2960198.189405 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: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O ORu 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 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 72 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 73 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 22:35:44 +0.43 +inf -650.447848 3 1 iter: 2 22:36:45 +1.79 -1.05 -1949.011532 38 1 iter: 3 22:37:45 +0.07 -0.62 -596.437452 38 1 iter: 4 22:38:46 +1.14 -1.09 -662.610825 36 1 iter: 5 22:39:47 +1.11 -1.07 -626.404567 32 1 iter: 6 22:40:48 +0.44 -1.16 -554.585231 37 1 iter: 7 22:41:49 -0.37 -1.33 -539.794187 35 1 iter: 8 22:42:49 -0.88 -1.40 -534.834626 3 1 iter: 9 22:43:50 -0.57 -1.45 -541.336981 34 1 iter: 10 22:44:51 -1.16 -1.40 -542.452364 34 1 iter: 11 22:45:52 -1.25 -1.39 -536.675255 4 1 iter: 12 22:46:52 -1.48 -1.46 -531.404600 3 1 iter: 13 22:47:53 -2.03 -1.56 -530.101298 3 1 iter: 14 22:48:54 -2.23 -1.59 -530.748163 3 1 iter: 15 22:49:54 -2.41 -1.59 -530.291611 4 1 iter: 16 22:50:55 -1.95 -1.62 -532.944454 3 1 iter: 17 22:51:56 -2.03 -1.62 -531.237411 4 1 iter: 18 22:52:57 -2.47 -1.72 -529.142781 3 1 iter: 19 22:53:58 -2.19 -1.88 -529.364112 4 1 iter: 20 22:54:58 -2.38 -2.08 -530.182076 3 1 iter: 21 22:55:59 -2.91 -1.98 -529.232641 3 1 iter: 22 22:57:00 -3.20 -2.24 -529.325541 3 1 iter: 23 22:58:00 -3.30 -2.21 -529.171541 3 1 iter: 24 22:59:01 -3.61 -2.37 -529.015691 3 1 iter: 25 23:00:02 -3.60 -2.50 -529.034527 3 1 iter: 26 23:01:03 -3.73 -2.55 -529.021712 3 1 iter: 27 23:02:04 -3.80 -2.59 -528.982858 3 1 iter: 28 23:03:05 -3.88 -2.75 -528.982731 3 1 iter: 29 23:04:06 -4.33 -2.80 -528.998088 3 1 iter: 30 23:05:07 -4.25 -2.71 -528.986740 3 1 iter: 31 23:06:08 -4.22 -2.92 -529.000217 2 1 iter: 32 23:07:09 -4.48 -2.81 -529.007624 3 1 iter: 33 23:08:10 -4.58 -2.92 -528.992724 3 1 iter: 34 23:09:11 -4.88 -3.01 -528.993157 3 1 iter: 35 23:10:12 -4.94 -3.14 -528.998020 3 1 iter: 36 23:11:13 -5.22 -3.07 -528.991457 3 1 iter: 37 23:12:14 -5.60 -3.46 -528.992272 2 1 iter: 38 23:13:14 -5.17 -3.32 -529.001360 3 1 iter: 39 23:14:15 -5.42 -3.25 -528.991273 3 1 iter: 40 23:15:16 -5.83 -3.65 -528.991149 2 1 iter: 41 23:16:17 -6.22 -3.72 -528.991259 2 1 iter: 42 23:17:18 -5.90 -3.77 -528.992087 2 1 iter: 43 23:18:19 -6.03 -3.61 -528.990737 3 1 iter: 44 23:19:20 -5.95 -3.70 -528.991737 3 1 iter: 45 23:20:21 -6.43 -3.82 -528.990170 2 1 iter: 46 23:21:22 -6.30 -3.96 -528.990340 2 1 iter: 47 23:22:22 -6.36 -4.04 -528.990842 2 1 iter: 48 23:23:23 -6.89 -3.99 -528.990800 2 1 iter: 49 23:24:24 -6.45 -4.00 -528.990315 2 1 iter: 50 23:25:25 -6.35 -3.65 -528.990741 2 1 iter: 51 23:26:25 -6.79 -4.25 -528.990508 2 1 iter: 52 23:27:26 -7.23 -4.40 -528.990438 2 1 iter: 53 23:28:27 -7.55 -4.59 -528.990650 2 1 Converged after 53 iterations. Dipole moment: (-79.804993, -61.488008, -0.435302) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +412.596226 Potential: -575.071636 External: +0.000000 XC: -389.341918 Entropy (-ST): -1.888241 Local: +23.770799 -------------------------- Free energy: -529.934770 Extrapolated: -528.990650 Dipole-layer corrected work functions: 5.681075, 7.001743 eV Fermi level: -6.34141 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41764 0.45457 0 339 -6.39252 0.41671 0 340 -6.31421 0.28827 0 341 -6.29603 0.25897 1 338 -6.40495 0.43580 1 339 -6.36075 0.36546 1 340 -6.34436 0.33825 1 341 -6.30546 0.27405 No gap Forces in eV/Ang: 0 O -0.00216 -0.00179 -0.31184 1 O 0.00249 -0.01312 0.43628 2 O -0.45298 -0.00336 -0.66130 3 O 0.45595 -0.00353 -0.66063 4 O -0.00241 0.12700 -0.12577 5 O -0.05712 -0.02980 0.38225 6 O -0.03138 -0.00503 -0.02521 7 O 0.02474 -0.00415 -0.04725 8 O -0.28140 -0.18949 -0.16777 9 O 0.07580 -0.05026 -0.30520 10 O -0.05142 0.00296 -0.03127 11 O -0.02967 -0.01536 -0.03435 12 O -0.54560 -0.31335 0.07642 13 O 0.43826 0.10318 0.83423 14 O -0.00031 0.00770 -0.32214 15 O -0.00466 0.00455 0.48860 16 O -0.45480 0.00198 -0.66066 17 O 0.45466 0.00005 -0.65923 18 O 0.02718 0.03871 -0.16248 19 O -0.05896 0.01754 0.36852 20 O -0.04006 -0.01321 -0.02148 21 O 0.03828 0.00231 -0.01789 22 O -0.32379 0.14564 -0.17132 23 O 0.09618 0.41609 0.07170 24 O -0.04794 0.00782 -0.01251 25 O 0.03240 0.01974 -0.05726 26 O -0.41456 0.37257 0.27165 27 O 1.23425 -0.89756 0.72104 28 O -0.99007 -1.12231 0.57453 29 O -0.00171 -0.00578 -0.32791 30 O -0.00554 0.00598 0.48707 31 O -0.45324 0.00125 -0.66109 32 O 0.45722 0.00387 -0.66207 33 O -0.04595 -0.12361 0.05378 34 O -0.06893 0.02023 0.32928 35 O -0.03514 0.01389 -0.00696 36 O 0.03339 -0.00208 -0.01554 37 O -0.06690 0.09979 -0.02720 38 O 0.08098 -0.00303 -1.87825 39 O -0.01092 -0.00390 -0.02893 40 O 0.00759 -0.01579 -0.04151 41 O 0.06818 0.04395 -0.17020 42 O 0.71895 0.88452 0.33120 43 O -0.65460 0.66997 -0.09663 44 O 0.00134 -0.00686 1.41838 45 O -0.00130 0.00136 1.42175 46 O -0.00106 0.00447 1.42011 47 Ru -0.00225 0.00276 1.62942 48 Ru -0.00306 0.00769 -2.38393 49 Ru -0.00223 0.02940 0.27964 50 Ru 0.02002 0.02031 -0.35712 51 Ru 0.01117 0.00313 0.09457 52 Ru 0.12204 -0.23670 0.65394 53 Ru -0.53113 -1.78043 0.02769 54 Ru 0.73785 -0.23409 -0.73228 55 Ru -0.00225 -0.00097 1.64250 56 Ru 0.00415 -0.00383 -2.38611 57 Ru 0.01444 -0.00278 0.32413 58 Ru 0.01501 -0.04270 -0.36223 59 Ru -0.01528 -0.02249 0.06678 60 Ru 0.09115 0.25689 0.66189 61 Ru -0.68191 1.47074 -3.61892 62 Ru 0.08865 -0.09678 0.24421 63 Ru -0.00205 -0.00236 1.63565 64 Ru -0.00575 -0.00299 -2.36539 65 Ru 0.02288 -0.01946 0.29295 66 Ru 0.01391 0.01947 -0.35651 67 Ru 0.08891 0.00933 0.03739 68 Ru 0.03800 -0.18888 0.34506 69 Ru 0.29456 0.42378 0.28582 70 O 0.02106 -0.11086 -0.30834 71 O 0.68812 -0.65889 0.74207 72 O -0.42254 0.94514 -0.09908 73 Ti 0.14905 0.03417 1.97295 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.192199 0.001008 20.170510 ( 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 0.065407 0.032050 23.376047 ( 0.0000, 0.0000, 0.0000) 9 O 3.183319 0.031515 22.715162 ( 0.0000, 0.0000, 0.0000) 10 O 1.243761 1.554346 21.387859 ( 0.0000, 0.0000, 0.0000) 11 O 5.148071 1.554189 21.421443 ( 0.0000, 0.0000, 0.0000) 12 O 0.127819 0.006047 25.783411 ( 0.0000, 0.0000, 0.0000) 13 O 4.465856 1.556071 24.600820 ( 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 3.192467 3.109385 20.170298 ( 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 0.065196 3.075811 23.375954 ( 0.0000, 0.0000, 0.0000) 23 O 3.183243 3.080760 22.718030 ( 0.0000, 0.0000, 0.0000) 24 O 1.235640 4.663150 21.408886 ( 0.0000, 0.0000, 0.0000) 25 O 5.144837 4.650855 21.431613 ( 0.0000, 0.0000, 0.0000) 26 O 0.130595 3.102982 25.788336 ( 0.0000, 0.0000, 0.0000) 27 O 4.463431 4.631663 24.599417 ( 0.0000, 0.0000, 0.0000) 28 O 1.988387 4.671625 24.620335 ( 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 3.203701 6.216201 20.182555 ( 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 0.011624 6.218992 23.364725 ( 0.0000, 0.0000, 0.0000) 38 O 3.193442 6.216998 22.691622 ( 0.0000, 0.0000, 0.0000) 39 O 1.236091 7.772045 21.408702 ( 0.0000, 0.0000, 0.0000) 40 O 5.144493 7.784275 21.431749 ( 0.0000, 0.0000, 0.0000) 41 O 0.003826 6.217350 25.812482 ( 0.0000, 0.0000, 0.0000) 42 O 4.457430 7.802619 24.597290 ( 0.0000, 0.0000, 0.0000) 43 O 1.992428 7.758357 24.616336 ( 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 -0.000065 0.005001 21.424658 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183581 1.551851 21.439201 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.237612 0.000069 24.760960 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.038297 1.552691 24.729820 ( 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 -0.000253 3.103582 21.424265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185459 4.670646 21.455662 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.235295 3.106912 24.723838 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.029752 4.672021 24.680027 ( 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 -0.010767 6.217657 21.416093 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184889 7.765113 21.452545 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.031865 7.765232 24.680074 ( 0.0000, 0.0000, 0.0000) 70 O 3.253683 6.208700 26.527163 ( 0.0000, 0.0000, 0.0000) 71 O 2.903947 0.279185 26.402545 ( 0.0000, 0.0000, 0.0000) 72 O 1.994112 1.592480 24.613540 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.207623 6.218183 24.849649 ( 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 23:30:43 -1.75 +inf -529.433585 3 1 iter: 2 23:31:44 -2.50 -2.64 -530.929883 3 1 iter: 3 23:32:45 -2.88 -2.01 -529.806244 3 1 iter: 4 23:33:46 -3.41 -2.24 -529.421349 3 1 iter: 5 23:34:47 -3.86 -2.84 -529.408042 3 1 iter: 6 23:35:48 -4.09 -2.80 -529.387455 3 1 iter: 7 23:36:49 -4.27 -3.03 -529.375074 3 1 iter: 8 23:37:50 -4.15 -3.10 -529.371777 2 1 iter: 9 23:38:51 -4.36 -3.29 -529.376022 2 1 iter: 10 23:39:51 -4.51 -3.28 -529.372586 2 1 iter: 11 23:40:52 -4.66 -3.18 -529.372329 3 1 iter: 12 23:41:53 -4.69 -3.40 -529.375286 3 1 iter: 13 23:42:54 -5.08 -3.44 -529.370771 3 1 iter: 14 23:43:55 -5.38 -3.67 -529.371768 2 1 iter: 15 23:44:56 -5.62 -3.88 -529.372489 2 1 iter: 16 23:45:57 -5.93 -3.81 -529.370916 2 1 iter: 17 23:46:58 -5.84 -3.59 -529.372103 2 1 iter: 18 23:47:59 -5.95 -3.91 -529.372430 2 1 iter: 19 23:49:00 -6.13 -3.95 -529.371653 2 1 iter: 20 23:50:01 -6.19 -4.06 -529.372344 2 1 iter: 21 23:51:02 -6.07 -4.02 -529.372548 2 1 iter: 22 23:52:03 -6.40 -4.02 -529.370933 2 1 iter: 23 23:53:03 -6.16 -3.77 -529.372535 2 1 iter: 24 23:54:04 -6.45 -4.01 -529.372196 2 1 iter: 25 23:55:05 -6.76 -4.41 -529.371935 2 1 iter: 26 23:56:06 -7.05 -4.31 -529.372185 2 1 iter: 27 23:57:06 -6.95 -4.30 -529.371902 2 1 iter: 28 23:58:08 -6.58 -4.61 -529.371476 2 1 iter: 29 23:59:09 -7.18 -4.37 -529.371970 2 1 iter: 30 00:00:09 -7.17 -4.56 -529.371621 2 1 iter: 31 00:01:10 -7.52 -4.51 -529.371623 2 1 Converged after 31 iterations. Dipole moment: (-79.956854, -60.259586, -0.433525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.993605 Potential: -576.351093 External: +0.000000 XC: -389.850698 Entropy (-ST): -1.884469 Local: +23.778797 -------------------------- Free energy: -530.313857 Extrapolated: -529.371623 Dipole-layer corrected work functions: 5.681571, 6.996848 eV Fermi level: -6.33921 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41396 0.45243 0 339 -6.39098 0.41774 0 340 -6.30930 0.28385 0 341 -6.29116 0.25475 1 338 -6.40386 0.43748 1 339 -6.35529 0.36008 1 340 -6.34213 0.33819 1 341 -6.30212 0.27221 No gap Forces in eV/Ang: 0 O -0.00221 -0.00192 -0.31637 1 O 0.00213 -0.01434 0.44736 2 O -0.45437 -0.00334 -0.65953 3 O 0.45701 -0.00341 -0.65864 4 O 0.00235 0.10824 -0.05550 5 O -0.05470 -0.02671 0.39092 6 O -0.02821 -0.00367 -0.03425 7 O 0.02151 -0.00295 -0.05648 8 O -0.23541 -0.18385 -0.14964 9 O 0.05586 -0.06628 -0.17031 10 O -0.03242 0.00675 0.00748 11 O -0.02026 -0.01117 -0.00716 12 O -0.49182 -0.23391 0.06899 13 O 0.19643 0.10317 0.71076 14 O -0.00056 0.00688 -0.32881 15 O -0.00394 0.00557 0.49150 16 O -0.45575 0.00150 -0.65838 17 O 0.45556 -0.00029 -0.65713 18 O 0.02965 0.01208 -0.09104 19 O -0.05711 0.01355 0.37330 20 O -0.03886 -0.01366 -0.02738 21 O 0.03685 0.00159 -0.02459 22 O -0.29462 0.14752 -0.13892 23 O 0.07751 0.40433 0.05859 24 O -0.03932 -0.00070 0.00503 25 O 0.04651 0.01541 -0.03907 26 O -0.38984 0.24825 0.21042 27 O 0.95598 -0.69469 0.60408 28 O -0.75543 -0.90246 0.47816 29 O -0.00200 -0.00487 -0.33247 30 O -0.00495 0.00603 0.49595 31 O -0.45451 0.00177 -0.65870 32 O 0.45822 0.00404 -0.65956 33 O -0.04599 -0.09858 0.07874 34 O -0.06524 0.02084 0.33536 35 O -0.03583 0.01296 -0.00723 36 O 0.03465 -0.00279 -0.01569 37 O -0.04882 0.10505 -0.03482 38 O 0.08929 -0.00233 -1.50147 39 O -0.01264 -0.00167 -0.01964 40 O 0.02260 -0.01656 -0.03677 41 O 0.07023 0.04755 -0.16743 42 O 0.48505 0.61863 0.30019 43 O -0.45488 0.47845 -0.09908 44 O 0.00102 -0.00704 1.41721 45 O -0.00093 0.00150 1.42210 46 O -0.00082 0.00390 1.41885 47 Ru -0.00216 0.00326 1.63001 48 Ru -0.00273 0.00618 -2.39004 49 Ru -0.00251 0.04372 0.29015 50 Ru 0.02102 0.02215 -0.35363 51 Ru -0.00580 -0.01087 0.02141 52 Ru 0.10666 -0.17937 0.38066 53 Ru -0.45001 -1.10811 0.25551 54 Ru 0.52585 -0.05511 -0.54825 55 Ru -0.00219 -0.00142 1.64431 56 Ru 0.00316 -0.00067 -2.38975 57 Ru 0.01245 -0.00419 0.35765 58 Ru 0.01546 -0.04312 -0.35952 59 Ru -0.02378 -0.00969 -0.00854 60 Ru 0.08052 0.15559 0.32175 61 Ru -0.43594 0.95977 -3.20136 62 Ru 0.05145 -0.09498 0.25819 63 Ru -0.00204 -0.00247 1.63649 64 Ru -0.00524 -0.00481 -2.37090 65 Ru 0.02024 -0.02644 0.29892 66 Ru 0.01389 0.01795 -0.35667 67 Ru 0.06640 0.01570 0.02221 68 Ru 0.04451 -0.09512 0.14260 69 Ru 0.19951 0.35953 0.21621 70 O 0.00493 -0.10900 0.07593 71 O 0.67670 -0.63618 0.39552 72 O -0.24695 0.67966 -0.07438 73 Ti 0.14786 0.00327 1.47276 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.192238 0.002292 20.169986 ( 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 0.062627 0.029811 23.374255 ( 0.0000, 0.0000, 0.0000) 9 O 3.183958 0.030668 22.713376 ( 0.0000, 0.0000, 0.0000) 10 O 1.243406 1.554437 21.388037 ( 0.0000, 0.0000, 0.0000) 11 O 5.147844 1.554061 21.421416 ( 0.0000, 0.0000, 0.0000) 12 O 0.121917 0.003359 25.784239 ( 0.0000, 0.0000, 0.0000) 13 O 4.467724 1.557334 24.609248 ( 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 3.192836 3.109474 20.169342 ( 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 0.061653 3.077621 23.374325 ( 0.0000, 0.0000, 0.0000) 23 O 3.184150 3.085684 22.718719 ( 0.0000, 0.0000, 0.0000) 24 O 1.235177 4.663122 21.408987 ( 0.0000, 0.0000, 0.0000) 25 O 5.145437 4.651034 21.431175 ( 0.0000, 0.0000, 0.0000) 26 O 0.125877 3.105745 25.790776 ( 0.0000, 0.0000, 0.0000) 27 O 4.474518 4.623608 24.606553 ( 0.0000, 0.0000, 0.0000) 28 O 1.979659 4.661064 24.625975 ( 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 3.203138 6.215050 20.183575 ( 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 0.011066 6.220290 23.364282 ( 0.0000, 0.0000, 0.0000) 38 O 3.194553 6.216971 22.674076 ( 0.0000, 0.0000, 0.0000) 39 O 1.235932 7.772029 21.408482 ( 0.0000, 0.0000, 0.0000) 40 O 5.144803 7.784070 21.431309 ( 0.0000, 0.0000, 0.0000) 41 O 0.004690 6.217940 25.810439 ( 0.0000, 0.0000, 0.0000) 42 O 4.462849 7.809603 24.600896 ( 0.0000, 0.0000, 0.0000) 43 O 1.987302 7.763789 24.615118 ( 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 -0.000173 0.004836 21.424758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184853 1.549782 21.443254 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.232282 -0.012005 24.764594 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044264 1.552414 24.723517 ( 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 -0.000563 3.103492 21.423993 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186422 4.672326 21.458846 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230504 3.117528 24.685571 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.030299 4.670862 24.683219 ( 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 -0.010004 6.217863 21.416331 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185449 7.764156 21.453841 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.034096 7.769491 24.682567 ( 0.0000, 0.0000, 0.0000) 70 O 3.253708 6.207370 26.528945 ( 0.0000, 0.0000, 0.0000) 71 O 2.912207 0.271447 26.406618 ( 0.0000, 0.0000, 0.0000) 72 O 1.991478 1.600212 24.612684 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209431 6.218155 24.866570 ( 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 00:03:27 -1.85 +inf -531.608432 3 1 iter: 2 00:04:28 -1.19 -1.98 -668.715896 38 1 iter: 3 00:05:30 -1.53 -1.13 -531.367487 36 1 iter: 4 00:06:31 -2.05 -1.99 -529.764478 4 1 iter: 5 00:07:32 -2.65 -2.63 -529.677040 3 1 iter: 6 00:08:33 -3.12 -2.85 -529.667383 3 1 iter: 7 00:09:33 -3.68 -3.06 -529.652031 3 1 iter: 8 00:10:34 -3.90 -3.18 -529.647246 2 1 iter: 9 00:11:35 -4.17 -3.26 -529.648087 3 1 iter: 10 00:12:37 -4.36 -3.33 -529.659381 2 1 iter: 11 00:13:38 -4.67 -3.11 -529.649837 2 1 iter: 12 00:14:39 -4.79 -3.09 -529.645629 3 1 iter: 13 00:15:40 -4.81 -3.39 -529.649705 3 1 iter: 14 00:16:41 -4.89 -3.49 -529.648371 3 1 iter: 15 00:17:42 -5.26 -3.70 -529.647988 2 1 iter: 16 00:18:43 -5.69 -3.85 -529.648511 2 1 iter: 17 00:19:45 -5.92 -3.76 -529.645977 2 1 iter: 18 00:20:46 -6.09 -3.75 -529.647641 2 1 iter: 19 00:21:47 -6.44 -3.95 -529.646942 2 1 iter: 20 00:22:48 -6.40 -4.08 -529.646936 2 1 iter: 21 00:23:49 -6.32 -4.13 -529.646627 2 1 iter: 22 00:24:50 -6.77 -4.12 -529.646763 2 1 iter: 23 00:25:51 -7.10 -4.40 -529.646731 2 1 iter: 24 00:26:52 -6.72 -4.49 -529.648373 2 1 iter: 25 00:27:53 -6.71 -3.95 -529.646731 2 1 iter: 26 00:28:54 -7.76 -4.45 -529.646953 2 1 Converged after 26 iterations. Dipole moment: (-79.954527, -59.360765, -0.429864) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.125114 Potential: -578.165159 External: +0.000000 XC: -390.437550 Entropy (-ST): -1.881241 Local: +23.771263 -------------------------- Free energy: -530.587573 Extrapolated: -529.646953 Dipole-layer corrected work functions: 5.681430, 6.985600 eV Fermi level: -6.33351 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40752 0.45133 0 339 -6.38657 0.41974 0 340 -6.30319 0.28318 0 341 -6.28108 0.24790 1 338 -6.39692 0.43561 1 339 -6.34564 0.35351 1 340 -6.33671 0.33865 1 341 -6.29522 0.27027 No gap Forces in eV/Ang: 0 O -0.00221 -0.00170 -0.31571 1 O 0.00184 -0.01585 0.45593 2 O -0.45512 -0.00333 -0.66000 3 O 0.45748 -0.00337 -0.65900 4 O 0.00692 0.08856 -0.01945 5 O -0.05298 -0.02320 0.39209 6 O -0.02618 -0.00243 -0.03981 7 O 0.01960 -0.00167 -0.06216 8 O -0.19222 -0.15680 -0.13406 9 O 0.04381 -0.06709 -0.07479 10 O -0.02054 0.00918 0.03246 11 O -0.01343 -0.00780 0.00712 12 O -0.46764 -0.15551 0.05530 13 O 0.07050 0.10722 0.54734 14 O -0.00071 0.00632 -0.33043 15 O -0.00330 0.00677 0.49152 16 O -0.45617 0.00117 -0.65834 17 O 0.45602 -0.00047 -0.65723 18 O 0.03097 -0.01014 -0.05837 19 O -0.05570 0.00979 0.37182 20 O -0.03870 -0.01371 -0.03024 21 O 0.03670 0.00093 -0.02830 22 O -0.25850 0.13502 -0.11054 23 O 0.05992 0.35832 -0.06504 24 O -0.03287 -0.00466 0.01060 25 O 0.05555 0.01543 -0.03259 26 O -0.36953 0.16131 0.19264 27 O 0.71163 -0.52089 0.50564 28 O -0.51947 -0.68310 0.37478 29 O -0.00217 -0.00418 -0.33190 30 O -0.00441 0.00600 0.50125 31 O -0.45519 0.00213 -0.65844 32 O 0.45859 0.00416 -0.65920 33 O -0.04518 -0.07414 0.07225 34 O -0.06194 0.02156 0.33826 35 O -0.03695 0.01198 -0.00570 36 O 0.03617 -0.00337 -0.01430 37 O -0.03707 0.10663 -0.03168 38 O 0.05224 -0.00032 -1.08575 39 O -0.01235 -0.00083 -0.02014 40 O 0.03248 -0.01692 -0.04107 41 O 0.06904 0.04634 -0.14668 42 O 0.30675 0.44356 0.30081 43 O -0.25452 0.28320 -0.08602 44 O 0.00080 -0.00709 1.41844 45 O -0.00065 0.00167 1.42438 46 O -0.00056 0.00320 1.41966 47 Ru -0.00206 0.00381 1.63056 48 Ru -0.00248 0.00498 -2.39332 49 Ru -0.00262 0.05809 0.29374 50 Ru 0.02164 0.02272 -0.35313 51 Ru -0.01283 -0.01539 -0.01807 52 Ru 0.08764 -0.14302 0.18707 53 Ru -0.30984 -0.64849 0.21622 54 Ru 0.32957 0.03748 -0.38213 55 Ru -0.00215 -0.00168 1.64613 56 Ru 0.00230 0.00218 -2.39013 57 Ru 0.01071 -0.00737 0.37917 58 Ru 0.01566 -0.04153 -0.35933 59 Ru -0.02330 -0.00501 -0.05350 60 Ru 0.06881 0.08802 0.05948 61 Ru -0.25370 0.58623 -2.67265 62 Ru 0.02685 -0.08365 0.26816 63 Ru -0.00208 -0.00278 1.63712 64 Ru -0.00477 -0.00647 -2.37298 65 Ru 0.01768 -0.03237 0.29980 66 Ru 0.01402 0.01508 -0.35886 67 Ru 0.05035 0.01560 0.02163 68 Ru 0.04365 -0.00907 0.00787 69 Ru 0.11321 0.31021 0.16236 70 O 0.00611 -0.10451 0.32676 71 O 0.63988 -0.62490 0.38360 72 O -0.14388 0.51434 -0.09315 73 Ti 0.14240 -0.01927 1.03234 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.192351 0.003579 20.169802 ( 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 0.059839 0.027496 23.372283 ( 0.0000, 0.0000, 0.0000) 9 O 3.184582 0.029646 22.712486 ( 0.0000, 0.0000, 0.0000) 10 O 1.243130 1.554580 21.388586 ( 0.0000, 0.0000, 0.0000) 11 O 5.147660 1.553952 21.421564 ( 0.0000, 0.0000, 0.0000) 12 O 0.115000 0.001187 25.785047 ( 0.0000, 0.0000, 0.0000) 13 O 4.468409 1.558941 24.617159 ( 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 3.193303 3.109274 20.168574 ( 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 0.057849 3.079632 23.372731 ( 0.0000, 0.0000, 0.0000) 23 O 3.185011 3.090991 22.717621 ( 0.0000, 0.0000, 0.0000) 24 O 1.234701 4.663040 21.409169 ( 0.0000, 0.0000, 0.0000) 25 O 5.146291 4.651260 21.430712 ( 0.0000, 0.0000, 0.0000) 26 O 0.120393 3.107949 25.793577 ( 0.0000, 0.0000, 0.0000) 27 O 4.484650 4.616187 24.613906 ( 0.0000, 0.0000, 0.0000) 28 O 1.972348 4.651275 24.631387 ( 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 3.202463 6.213989 20.184676 ( 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 0.010541 6.221892 23.363803 ( 0.0000, 0.0000, 0.0000) 38 O 3.195310 6.216968 22.658604 ( 0.0000, 0.0000, 0.0000) 39 O 1.235746 7.772020 21.408190 ( 0.0000, 0.0000, 0.0000) 40 O 5.145313 7.783816 21.430696 ( 0.0000, 0.0000, 0.0000) 41 O 0.005724 6.218636 25.808266 ( 0.0000, 0.0000, 0.0000) 42 O 4.467030 7.815799 24.605364 ( 0.0000, 0.0000, 0.0000) 43 O 1.983885 7.767648 24.613840 ( 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 -0.000389 0.004587 21.424374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186130 1.547736 21.445590 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227858 -0.020581 24.768036 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048794 1.553248 24.718144 ( 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 -0.000920 3.103435 21.423073 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187429 4.673474 21.459140 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227133 3.125422 24.646503 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.030639 4.669623 24.687255 ( 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 -0.009289 6.218103 21.416638 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186108 7.764197 21.453623 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.035612 7.774020 24.684873 ( 0.0000, 0.0000, 0.0000) 70 O 3.253783 6.205812 26.534466 ( 0.0000, 0.0000, 0.0000) 71 O 2.921735 0.262132 26.411978 ( 0.0000, 0.0000, 0.0000) 72 O 1.989604 1.607477 24.611300 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.211555 6.217814 24.881089 ( 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 00:31:11 -1.90 +inf -530.664542 3 1 iter: 2 00:32:12 -1.55 -2.17 -599.008836 37 1 iter: 3 00:33:13 -1.86 -1.28 -530.310217 37 1 iter: 4 00:34:14 -2.43 -2.26 -529.950129 4 1 iter: 5 00:35:15 -3.20 -2.60 -529.864910 3 1 iter: 6 00:36:16 -3.52 -3.01 -529.864318 3 1 iter: 7 00:37:17 -4.21 -3.09 -529.853633 3 1 iter: 8 00:38:18 -4.38 -3.21 -529.850359 3 1 iter: 9 00:39:19 -4.47 -3.23 -529.850498 3 1 iter: 10 00:40:20 -4.78 -3.38 -529.851676 2 1 iter: 11 00:41:21 -4.93 -3.43 -529.850832 2 1 iter: 12 00:42:22 -5.03 -3.18 -529.849076 3 1 iter: 13 00:43:23 -5.08 -3.60 -529.856031 3 1 iter: 14 00:44:24 -5.40 -3.40 -529.851683 3 1 iter: 15 00:45:25 -5.54 -3.64 -529.850578 2 1 iter: 16 00:46:26 -5.88 -3.94 -529.851686 2 1 iter: 17 00:47:27 -6.19 -3.72 -529.850375 2 1 iter: 18 00:48:28 -6.43 -4.04 -529.850065 2 1 iter: 19 00:49:29 -6.55 -4.13 -529.850548 2 1 iter: 20 00:50:29 -6.38 -4.14 -529.850148 2 1 iter: 21 00:51:30 -6.40 -4.12 -529.849639 2 1 iter: 22 00:52:31 -6.72 -4.18 -529.850195 2 1 iter: 23 00:53:32 -6.88 -4.41 -529.849940 2 1 iter: 24 00:54:33 -6.91 -4.54 -529.849703 2 1 iter: 25 00:55:33 -7.24 -4.38 -529.849958 2 1 iter: 26 00:56:34 -7.69 -4.51 -529.849908 2 1 Converged after 26 iterations. Dipole moment: (-79.794138, -58.713605, -0.427973) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +418.342451 Potential: -580.045993 External: +0.000000 XC: -390.969192 Entropy (-ST): -1.879168 Local: +23.762410 -------------------------- Free energy: -530.789492 Extrapolated: -529.849908 Dipole-layer corrected work functions: 5.681685, 6.980117 eV Fermi level: -6.33090 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40388 0.44984 0 339 -6.38519 0.42166 0 340 -6.30069 0.28337 0 341 -6.27452 0.24177 1 338 -6.39072 0.43016 1 339 -6.33997 0.34843 1 340 -6.33417 0.33878 1 341 -6.29139 0.26833 No gap Forces in eV/Ang: 0 O -0.00217 -0.00114 -0.31441 1 O 0.00169 -0.01738 0.46495 2 O -0.45521 -0.00348 -0.66021 3 O 0.45732 -0.00354 -0.65918 4 O 0.01078 0.07140 -0.00498 5 O -0.05122 -0.01974 0.39139 6 O -0.02453 -0.00141 -0.04374 7 O 0.01815 -0.00041 -0.06564 8 O -0.15561 -0.13451 -0.11487 9 O 0.03785 -0.06245 -0.01005 10 O -0.01326 0.01064 0.04840 11 O -0.01032 -0.00497 0.01350 12 O -0.44925 -0.09323 0.03656 13 O 0.00801 0.13086 0.46475 14 O -0.00080 0.00583 -0.33110 15 O -0.00277 0.00799 0.49137 16 O -0.45600 0.00097 -0.65812 17 O 0.45596 -0.00053 -0.65716 18 O 0.03182 -0.02533 -0.04722 19 O -0.05405 0.00623 0.36952 20 O -0.03935 -0.01360 -0.03075 21 O 0.03743 0.00006 -0.02946 22 O -0.22918 0.12322 -0.08164 23 O 0.05483 0.31750 -0.22202 24 O -0.02896 -0.00728 0.00872 25 O 0.06076 0.01594 -0.03384 26 O -0.37002 0.10566 0.18655 27 O 0.45831 -0.36069 0.40527 28 O -0.34765 -0.53675 0.27900 29 O -0.00222 -0.00375 -0.33044 30 O -0.00382 0.00593 0.50628 31 O -0.45536 0.00254 -0.65806 32 O 0.45840 0.00437 -0.65875 33 O -0.04314 -0.04956 0.04518 34 O -0.05862 0.02220 0.34038 35 O -0.03850 0.01108 -0.00263 36 O 0.03799 -0.00371 -0.01135 37 O -0.02883 0.10539 -0.02194 38 O 0.06617 0.00232 -0.81152 39 O -0.01095 0.00066 -0.02254 40 O 0.03744 -0.01563 -0.04754 41 O 0.07065 0.04213 -0.13339 42 O 0.15411 0.27321 0.28936 43 O -0.11049 0.14334 -0.07222 44 O 0.00074 -0.00750 1.41631 45 O -0.00041 0.00172 1.42307 46 O -0.00040 0.00313 1.41694 47 Ru -0.00198 0.00408 1.63019 48 Ru -0.00234 0.00399 -2.39489 49 Ru -0.00284 0.07030 0.29068 50 Ru 0.02207 0.02213 -0.35497 51 Ru -0.01365 -0.01782 -0.03786 52 Ru 0.06657 -0.12167 0.03635 53 Ru -0.18599 -0.30257 0.20733 54 Ru 0.15682 0.09490 -0.24622 55 Ru -0.00209 -0.00192 1.64688 56 Ru 0.00155 0.00471 -2.38832 57 Ru 0.00906 -0.01143 0.38920 58 Ru 0.01567 -0.03780 -0.36054 59 Ru -0.01932 -0.00199 -0.07362 60 Ru 0.05658 0.06648 -0.12930 61 Ru -0.11327 0.30646 -2.00003 62 Ru 0.01474 -0.07870 0.26068 63 Ru -0.00208 -0.00279 1.63669 64 Ru -0.00431 -0.00795 -2.37359 65 Ru 0.01485 -0.03609 0.29569 66 Ru 0.01424 0.01109 -0.36187 67 Ru 0.03891 0.01414 0.02969 68 Ru 0.03754 0.04032 -0.07023 69 Ru 0.04901 0.26452 0.10385 70 O 0.01235 -0.10091 0.44286 71 O 0.56428 -0.60130 0.39138 72 O -0.07455 0.40160 -0.11432 73 Ti 0.12941 -0.03288 0.75415 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.192554 0.004976 20.169706 ( 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 0.056797 0.024870 23.370045 ( 0.0000, 0.0000, 0.0000) 9 O 3.185314 0.028430 22.712237 ( 0.0000, 0.0000, 0.0000) 10 O 1.242869 1.554785 21.389508 ( 0.0000, 0.0000, 0.0000) 11 O 5.147459 1.553853 21.421823 ( 0.0000, 0.0000, 0.0000) 12 O 0.106325 -0.000679 25.785778 ( 0.0000, 0.0000, 0.0000) 13 O 4.468582 1.561429 24.626204 ( 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 3.193916 3.108800 20.167669 ( 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 0.053395 3.082026 23.371123 ( 0.0000, 0.0000, 0.0000) 23 O 3.186070 3.097171 22.713572 ( 0.0000, 0.0000, 0.0000) 24 O 1.234139 4.662901 21.409346 ( 0.0000, 0.0000, 0.0000) 25 O 5.147460 4.651566 21.430067 ( 0.0000, 0.0000, 0.0000) 26 O 0.113267 3.110031 25.797165 ( 0.0000, 0.0000, 0.0000) 27 O 4.493783 4.609053 24.621836 ( 0.0000, 0.0000, 0.0000) 28 O 1.965460 4.640775 24.636881 ( 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 3.201628 6.213004 20.185597 ( 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 0.009978 6.223928 23.363363 ( 0.0000, 0.0000, 0.0000) 38 O 3.196566 6.217009 22.642665 ( 0.0000, 0.0000, 0.0000) 39 O 1.235532 7.772031 21.407762 ( 0.0000, 0.0000, 0.0000) 40 O 5.146033 7.783512 21.429790 ( 0.0000, 0.0000, 0.0000) 41 O 0.007085 6.219456 25.805675 ( 0.0000, 0.0000, 0.0000) 42 O 4.470158 7.821242 24.610952 ( 0.0000, 0.0000, 0.0000) 43 O 1.981602 7.770561 24.612426 ( 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 -0.000657 0.004243 21.423651 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187441 1.545376 21.446432 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224112 -0.026726 24.772114 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.052011 1.555047 24.713249 ( 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 -0.001301 3.103396 21.421659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188535 4.674756 21.456823 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224815 3.131592 24.607050 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.030930 4.668099 24.692298 ( 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 -0.008529 6.218380 21.417194 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186843 7.764931 21.452322 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.036623 7.779170 24.686943 ( 0.0000, 0.0000, 0.0000) 70 O 3.254007 6.203862 26.542954 ( 0.0000, 0.0000, 0.0000) 71 O 2.932727 0.250508 26.419409 ( 0.0000, 0.0000, 0.0000) 72 O 1.988117 1.615307 24.609135 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.214070 6.217190 24.895890 ( 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 00:58:46 -1.90 +inf -530.812127 3 1 iter: 2 00:59:47 -1.56 -2.17 -598.715549 35 1 iter: 3 01:00:48 -1.84 -1.28 -530.375327 37 1 iter: 4 01:01:49 -2.43 -2.30 -530.085277 4 1 iter: 5 01:02:49 -3.18 -2.64 -530.016842 3 1 iter: 6 01:03:50 -3.53 -3.03 -530.018295 3 1 iter: 7 01:04:51 -4.21 -3.11 -530.008066 2 1 iter: 8 01:05:52 -4.40 -3.22 -530.004875 3 1 iter: 9 01:06:52 -4.51 -3.21 -530.005124 3 1 iter: 10 01:07:53 -4.82 -3.39 -530.007083 2 1 iter: 11 01:08:54 -5.02 -3.42 -530.004997 2 1 iter: 12 01:09:54 -5.13 -3.21 -530.003962 3 1 iter: 13 01:10:55 -5.11 -3.60 -530.009965 3 1 iter: 14 01:11:55 -5.39 -3.47 -530.006679 3 1 iter: 15 01:12:56 -5.54 -3.66 -530.005603 2 1 iter: 16 01:13:57 -5.91 -3.96 -530.006789 2 1 iter: 17 01:14:58 -6.23 -3.73 -530.005286 2 1 iter: 18 01:15:59 -6.48 -4.06 -530.005059 2 1 iter: 19 01:17:00 -6.64 -4.14 -530.005515 2 1 iter: 20 01:18:01 -6.47 -4.16 -530.005191 2 1 iter: 21 01:19:01 -6.46 -4.13 -530.004570 2 1 iter: 22 01:20:02 -6.71 -4.17 -530.005126 2 1 iter: 23 01:21:03 -6.87 -4.47 -530.004893 2 1 iter: 24 01:22:04 -6.93 -4.55 -530.004643 2 1 iter: 25 01:23:04 -7.25 -4.36 -530.004924 2 1 iter: 26 01:24:05 -7.71 -4.48 -530.004886 2 1 Converged after 26 iterations. Dipole moment: (-79.437072, -58.235844, -0.427263) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +420.650130 Potential: -581.994044 External: +0.000000 XC: -391.469919 Entropy (-ST): -1.877380 Local: +23.747637 -------------------------- Free energy: -530.943576 Extrapolated: -530.004886 Dipole-layer corrected work functions: 5.681796, 6.978075 eV Fermi level: -6.32994 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40193 0.44839 0 339 -6.38541 0.42350 0 340 -6.29971 0.28334 0 341 -6.27010 0.23648 1 338 -6.38350 0.42053 1 339 -6.33658 0.34440 1 340 -6.33284 0.33818 1 341 -6.28954 0.26690 No gap Forces in eV/Ang: 0 O -0.00213 -0.00038 -0.31333 1 O 0.00153 -0.01869 0.47286 2 O -0.45563 -0.00355 -0.66048 3 O 0.45748 -0.00365 -0.65948 4 O 0.01425 0.04516 -0.00845 5 O -0.04951 -0.01540 0.38754 6 O -0.02240 -0.00044 -0.04764 7 O 0.01625 0.00095 -0.06877 8 O -0.13234 -0.11672 -0.09572 9 O 0.03280 -0.05335 0.04943 10 O -0.00626 0.01125 0.05771 11 O -0.00484 -0.00289 0.01288 12 O -0.37080 -0.01051 0.03880 13 O -0.05148 0.12276 0.38888 14 O -0.00088 0.00538 -0.33224 15 O -0.00240 0.00953 0.48915 16 O -0.45613 0.00068 -0.65792 17 O 0.45627 -0.00065 -0.65713 18 O 0.03207 -0.03641 -0.04099 19 O -0.05216 0.00206 0.36378 20 O -0.03984 -0.01343 -0.03058 21 O 0.03810 -0.00112 -0.02993 22 O -0.21677 0.12599 -0.05771 23 O 0.06573 0.25478 -0.47612 24 O -0.02228 -0.00827 0.00150 25 O 0.06303 0.01928 -0.04034 26 O -0.36309 0.04367 0.18277 27 O 0.24269 -0.23099 0.30477 28 O -0.13919 -0.30761 0.17081 29 O -0.00226 -0.00348 -0.32918 30 O -0.00323 0.00538 0.50890 31 O -0.45590 0.00294 -0.65777 32 O 0.45850 0.00456 -0.65841 33 O -0.03671 -0.01638 -0.00355 34 O -0.05509 0.02249 0.34257 35 O -0.03952 0.01020 0.00061 36 O 0.03919 -0.00376 -0.00829 37 O -0.02405 0.09957 -0.00107 38 O 0.05763 0.00540 -0.54201 39 O -0.00658 0.00318 -0.02689 40 O 0.03982 -0.01389 -0.05592 41 O 0.06819 0.03926 -0.11852 42 O 0.00657 0.09041 0.26685 43 O -0.00438 0.02168 -0.05541 44 O 0.00072 -0.00768 1.41625 45 O -0.00020 0.00166 1.42339 46 O -0.00025 0.00297 1.41586 47 Ru -0.00190 0.00457 1.63045 48 Ru -0.00222 0.00375 -2.39667 49 Ru -0.00277 0.08182 0.28076 50 Ru 0.02216 0.02113 -0.35919 51 Ru -0.01069 -0.01599 -0.04796 52 Ru 0.04288 -0.09751 -0.08125 53 Ru -0.09304 -0.02841 0.21740 54 Ru 0.01461 0.13334 -0.12565 55 Ru -0.00199 -0.00204 1.64819 56 Ru 0.00089 0.00692 -2.38629 57 Ru 0.00795 -0.01762 0.38828 58 Ru 0.01536 -0.03243 -0.36343 59 Ru -0.01324 -0.00126 -0.07731 60 Ru 0.04416 0.04975 -0.27531 61 Ru -0.01621 0.09186 -1.31181 62 Ru 0.01133 -0.07145 0.23775 63 Ru -0.00206 -0.00309 1.63681 64 Ru -0.00382 -0.00985 -2.37432 65 Ru 0.01199 -0.03769 0.28502 66 Ru 0.01440 0.00579 -0.36591 67 Ru 0.02847 0.01182 0.04050 68 Ru 0.02998 0.08298 -0.12381 69 Ru 0.00225 0.20904 0.04879 70 O 0.00691 -0.09401 0.50013 71 O 0.52463 -0.57825 0.33898 72 O 0.00914 0.24428 -0.14429 73 Ti 0.12487 -0.04715 0.56204 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.192874 0.006346 20.169415 ( 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 0.053175 0.021745 23.367449 ( 0.0000, 0.0000, 0.0000) 9 O 3.186205 0.027030 22.712789 ( 0.0000, 0.0000, 0.0000) 10 O 1.242629 1.555056 21.390816 ( 0.0000, 0.0000, 0.0000) 11 O 5.147284 1.553755 21.422109 ( 0.0000, 0.0000, 0.0000) 12 O 0.096427 -0.001731 25.786800 ( 0.0000, 0.0000, 0.0000) 13 O 4.468051 1.564498 24.636856 ( 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 3.194715 3.108027 20.166509 ( 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 0.047756 3.085211 23.369410 ( 0.0000, 0.0000, 0.0000) 23 O 3.187687 3.104113 22.703743 ( 0.0000, 0.0000, 0.0000) 24 O 1.233518 4.662714 21.409421 ( 0.0000, 0.0000, 0.0000) 25 O 5.148999 4.652029 21.429085 ( 0.0000, 0.0000, 0.0000) 26 O 0.104081 3.111796 25.801837 ( 0.0000, 0.0000, 0.0000) 27 O 4.502231 4.601778 24.630520 ( 0.0000, 0.0000, 0.0000) 28 O 1.959892 4.630933 24.642233 ( 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 3.200659 6.212287 20.185879 ( 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 0.009304 6.226464 23.363180 ( 0.0000, 0.0000, 0.0000) 38 O 3.198059 6.217116 22.626115 ( 0.0000, 0.0000, 0.0000) 39 O 1.235336 7.772089 21.407117 ( 0.0000, 0.0000, 0.0000) 40 O 5.146988 7.783150 21.428458 ( 0.0000, 0.0000, 0.0000) 41 O 0.008808 6.220470 25.802552 ( 0.0000, 0.0000, 0.0000) 42 O 4.471914 7.825383 24.617837 ( 0.0000, 0.0000, 0.0000) 43 O 1.980185 7.772492 24.610883 ( 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 -0.000928 0.003847 21.422631 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188745 1.542662 21.445820 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220713 -0.030777 24.777452 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053990 1.557838 24.708753 ( 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 -0.001678 3.103342 21.419868 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189769 4.676273 21.451708 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223160 3.136538 24.567391 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.031306 4.666236 24.698415 ( 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 -0.007694 6.218692 21.418129 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187657 7.766498 21.449967 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.037260 7.784958 24.688745 ( 0.0000, 0.0000, 0.0000) 70 O 3.254206 6.201444 26.554448 ( 0.0000, 0.0000, 0.0000) 71 O 2.946377 0.235766 26.428410 ( 0.0000, 0.0000, 0.0000) 72 O 1.987466 1.622994 24.605761 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.217271 6.216166 24.912543 ( 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 01:26:18 -1.86 +inf -530.722530 3 1 iter: 2 01:27:19 -1.67 -2.23 -584.292454 36 1 iter: 3 01:28:20 -1.94 -1.32 -530.360548 36 1 iter: 4 01:29:21 -2.52 -2.37 -530.170306 3 1 iter: 5 01:30:22 -3.29 -2.78 -530.131003 3 1 iter: 6 01:31:23 -3.66 -3.10 -530.138277 3 1 iter: 7 01:32:24 -4.35 -3.07 -530.124739 3 1 iter: 8 01:33:25 -4.43 -3.17 -530.121796 3 1 iter: 9 01:34:26 -4.54 -3.26 -530.121724 3 1 iter: 10 01:35:27 -4.82 -3.37 -530.125495 2 1 iter: 11 01:36:28 -4.99 -3.39 -530.121008 2 1 iter: 12 01:37:29 -4.97 -3.33 -530.123980 3 1 iter: 13 01:38:30 -5.11 -3.66 -530.125353 2 1 iter: 14 01:39:31 -5.79 -3.63 -530.122450 3 1 iter: 15 01:40:32 -5.94 -3.75 -530.122785 2 1 iter: 16 01:41:33 -6.23 -4.01 -530.123570 2 1 iter: 17 01:42:34 -6.34 -3.86 -530.122354 2 1 iter: 18 01:43:34 -6.60 -4.07 -530.122628 2 1 iter: 19 01:44:35 -6.54 -4.19 -530.123197 2 1 iter: 20 01:45:36 -6.28 -4.10 -530.122339 2 1 iter: 21 01:46:37 -6.44 -3.97 -530.122073 2 1 iter: 22 01:47:38 -6.70 -4.14 -530.122624 2 1 iter: 23 01:48:39 -6.77 -4.52 -530.122395 2 1 iter: 24 01:49:40 -6.99 -4.59 -530.122267 2 1 iter: 25 01:50:41 -7.08 -4.55 -530.122596 2 1 iter: 26 01:51:42 -7.33 -4.68 -530.122417 2 1 iter: 27 01:52:43 -7.83 -4.60 -530.122261 2 1 Converged after 27 iterations. Dipole moment: (-78.833496, -57.925971, -0.426817) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +423.052929 Potential: -584.015236 External: +0.000000 XC: -391.944246 Entropy (-ST): -1.875099 Local: +23.721842 -------------------------- Free energy: -531.059810 Extrapolated: -530.122261 Dipole-layer corrected work functions: 5.682360, 6.977285 eV Fermi level: -6.32982 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40081 0.44691 0 339 -6.38650 0.42534 0 340 -6.29916 0.28263 0 341 -6.26789 0.23329 1 338 -6.37539 0.40799 1 339 -6.33648 0.34443 1 340 -6.32972 0.33316 1 341 -6.28963 0.26724 Gap: 0.007 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00209 0.00035 -0.31343 1 O 0.00135 -0.01955 0.47910 2 O -0.45617 -0.00361 -0.66151 3 O 0.45772 -0.00376 -0.66061 4 O 0.01711 0.01038 -0.03271 5 O -0.04752 -0.00999 0.37978 6 O -0.01990 0.00044 -0.05213 7 O 0.01410 0.00238 -0.07212 8 O -0.11511 -0.08905 -0.07150 9 O 0.02708 -0.03727 0.10100 10 O 0.00095 0.00992 0.05996 11 O 0.00216 -0.00224 0.00577 12 O -0.23813 0.08137 0.03268 13 O -0.12210 0.08619 0.18373 14 O -0.00097 0.00513 -0.33469 15 O -0.00221 0.01147 0.48452 16 O -0.45634 0.00035 -0.65844 17 O 0.45668 -0.00078 -0.65785 18 O 0.03083 -0.04408 -0.03979 19 O -0.04969 -0.00319 0.35276 20 O -0.04061 -0.01335 -0.03023 21 O 0.03911 -0.00274 -0.03016 22 O -0.20382 0.12896 -0.03445 23 O 0.08041 0.15653 -0.74653 24 O -0.01100 -0.00637 -0.00966 25 O 0.05799 0.02624 -0.04907 26 O -0.29935 -0.03576 0.19741 27 O 0.01419 -0.12989 0.22760 28 O 0.04225 -0.15770 0.10410 29 O -0.00229 -0.00336 -0.32885 30 O -0.00269 0.00425 0.50873 31 O -0.45658 0.00336 -0.65829 32 O 0.45869 0.00476 -0.65891 33 O -0.02592 0.02978 -0.06495 34 O -0.05126 0.02244 0.34645 35 O -0.03991 0.00948 0.00236 36 O 0.03968 -0.00336 -0.00668 37 O -0.02123 0.08604 0.03231 38 O 0.04858 0.01188 -0.25767 39 O 0.00058 0.00595 -0.03004 40 O 0.03717 -0.01253 -0.06168 41 O 0.05799 0.03997 -0.10059 42 O -0.10250 -0.05087 0.24657 43 O 0.07627 -0.08607 -0.03027 44 O 0.00073 -0.00766 1.41568 45 O -0.00002 0.00133 1.42267 46 O -0.00011 0.00295 1.41367 47 Ru -0.00180 0.00518 1.63035 48 Ru -0.00206 0.00442 -2.40214 49 Ru -0.00233 0.09152 0.26270 50 Ru 0.02177 0.01986 -0.36657 51 Ru -0.00664 -0.01360 -0.05267 52 Ru 0.02141 -0.08644 -0.17488 53 Ru -0.01240 0.16457 0.20780 54 Ru -0.10104 0.15351 -0.02545 55 Ru -0.00185 -0.00211 1.64894 56 Ru 0.00034 0.00878 -2.38715 57 Ru 0.00744 -0.02640 0.37596 58 Ru 0.01474 -0.02530 -0.36857 59 Ru -0.00755 0.00103 -0.07001 60 Ru 0.03360 0.05421 -0.39119 61 Ru 0.07967 -0.07014 -0.56074 62 Ru 0.01772 -0.06703 0.20192 63 Ru -0.00198 -0.00355 1.63647 64 Ru -0.00327 -0.01237 -2.37889 65 Ru 0.00918 -0.03586 0.26592 66 Ru 0.01440 -0.00093 -0.37162 67 Ru 0.01965 0.01012 0.05269 68 Ru 0.02298 0.11149 -0.15507 69 Ru -0.03301 0.15677 0.00133 70 O -0.00626 -0.05988 0.48939 71 O 0.44407 -0.47383 0.29864 72 O 0.06493 0.04678 -0.14811 73 Ti 0.10797 -0.05770 0.40131 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.193378 0.007527 20.168393 ( 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 0.048407 0.017943 23.364318 ( 0.0000, 0.0000, 0.0000) 9 O 3.187351 0.025432 22.714530 ( 0.0000, 0.0000, 0.0000) 10 O 1.242430 1.555402 21.392654 ( 0.0000, 0.0000, 0.0000) 11 O 5.147183 1.553627 21.422322 ( 0.0000, 0.0000, 0.0000) 12 O 0.085424 -0.001295 25.788125 ( 0.0000, 0.0000, 0.0000) 13 O 4.466018 1.567986 24.647515 ( 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 3.195805 3.106811 20.164835 ( 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 0.040078 3.089756 23.367472 ( 0.0000, 0.0000, 0.0000) 23 O 3.190310 3.111727 22.684089 ( 0.0000, 0.0000, 0.0000) 24 O 1.232884 4.662502 21.409263 ( 0.0000, 0.0000, 0.0000) 25 O 5.151031 4.652835 21.427496 ( 0.0000, 0.0000, 0.0000) 26 O 0.092564 3.112677 25.808763 ( 0.0000, 0.0000, 0.0000) 27 O 4.509447 4.593520 24.641151 ( 0.0000, 0.0000, 0.0000) 28 O 1.955748 4.620154 24.648406 ( 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 3.199540 6.212262 20.184907 ( 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 0.008399 6.229716 23.363662 ( 0.0000, 0.0000, 0.0000) 38 O 3.199968 6.217407 22.608577 ( 0.0000, 0.0000, 0.0000) 39 O 1.235221 7.772230 21.406136 ( 0.0000, 0.0000, 0.0000) 40 O 5.148253 7.782673 21.426461 ( 0.0000, 0.0000, 0.0000) 41 O 0.010999 6.221906 25.798551 ( 0.0000, 0.0000, 0.0000) 42 O 4.472269 7.828388 24.627060 ( 0.0000, 0.0000, 0.0000) 43 O 1.979668 7.773118 24.609264 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001200 0.003358 21.421180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190125 1.539036 21.443247 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217545 -0.033042 24.784616 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.054526 1.561998 24.704396 ( 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 -0.002076 3.103303 21.417608 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191282 4.678617 21.442435 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222623 3.140564 24.527598 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.032019 4.663713 24.706183 ( 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 -0.006690 6.219088 21.419720 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188639 7.769192 21.446224 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.037513 7.792003 24.690318 ( 0.0000, 0.0000, 0.0000) 70 O 3.254202 6.198797 26.569862 ( 0.0000, 0.0000, 0.0000) 71 O 2.963801 0.217355 26.440358 ( 0.0000, 0.0000, 0.0000) 72 O 1.987591 1.629726 24.600937 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.221399 6.214536 24.933070 ( 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 01:54:55 -1.76 +inf -531.133022 3 1 iter: 2 01:55:56 -1.51 -2.13 -606.830176 36 1 iter: 3 01:56:57 -1.75 -1.26 -530.369570 37 1 iter: 4 01:57:58 -2.51 -2.48 -530.234495 3 1 iter: 5 01:58:59 -3.05 -2.89 -530.221198 3 1 iter: 6 02:00:00 -3.49 -3.05 -530.229790 3 1 iter: 7 02:01:01 -4.17 -3.11 -530.216065 3 1 iter: 8 02:02:02 -4.31 -3.15 -530.213757 3 1 iter: 9 02:03:02 -4.50 -3.29 -530.213223 3 1 iter: 10 02:04:03 -4.82 -3.36 -530.214122 2 1 iter: 11 02:05:04 -4.90 -3.55 -530.216882 3 1 iter: 12 02:06:05 -5.13 -3.45 -530.216131 2 1 iter: 13 02:07:06 -4.89 -3.01 -530.219762 2 1 iter: 14 02:08:07 -5.34 -3.45 -530.218574 3 1 iter: 15 02:09:08 -5.76 -3.48 -530.216692 2 1 iter: 16 02:10:09 -6.14 -3.67 -530.215846 2 1 iter: 17 02:11:10 -6.20 -3.78 -530.214549 2 1 iter: 18 02:12:11 -6.15 -4.09 -530.213865 2 1 iter: 19 02:13:12 -6.71 -4.16 -530.214624 2 1 iter: 20 02:14:13 -6.52 -4.12 -530.213640 2 1 iter: 21 02:15:13 -6.81 -4.09 -530.214412 2 1 iter: 22 02:16:14 -6.98 -4.21 -530.214559 2 1 iter: 23 02:17:15 -7.11 -4.28 -530.214186 2 1 iter: 24 02:18:16 -7.35 -4.34 -530.214123 2 1 iter: 25 02:19:17 -7.55 -4.61 -530.214354 2 1 Converged after 25 iterations. Dipole moment: (-77.878320, -57.767110, -0.427801) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +425.309737 Potential: -585.938843 External: +0.000000 XC: -392.352192 Entropy (-ST): -1.869968 Local: +23.701928 -------------------------- Free energy: -531.149338 Extrapolated: -530.214354 Dipole-layer corrected work functions: 5.681033, 6.978944 eV Fermi level: -6.32999 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40127 0.44735 0 339 -6.38810 0.42754 0 340 -6.29850 0.28128 0 341 -6.26723 0.23203 1 338 -6.36672 0.39387 1 339 -6.33947 0.34913 1 340 -6.32388 0.32316 1 341 -6.29276 0.27199 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00198 0.00158 -0.31016 1 O 0.00123 -0.01981 0.48574 2 O -0.45588 -0.00361 -0.66056 3 O 0.45710 -0.00383 -0.65982 4 O 0.01974 -0.02089 -0.06778 5 O -0.04389 -0.00360 0.37074 6 O -0.01657 0.00116 -0.05551 7 O 0.01119 0.00392 -0.07294 8 O -0.11160 -0.08377 -0.03377 9 O 0.02703 -0.02476 0.12157 10 O 0.00035 0.00571 0.06131 11 O 0.00621 -0.00718 -0.00810 12 O -0.15033 0.13051 0.02386 13 O -0.17192 0.07949 0.02026 14 O -0.00093 0.00482 -0.33388 15 O -0.00213 0.01484 0.47666 16 O -0.45572 0.00012 -0.65690 17 O 0.45630 -0.00079 -0.65653 18 O 0.02861 -0.04108 -0.05936 19 O -0.04537 -0.01022 0.34367 20 O -0.04093 -0.01328 -0.02712 21 O 0.03986 -0.00506 -0.02725 22 O -0.17695 0.13605 0.00109 23 O 0.08251 0.07047 -0.89662 24 O -0.00477 0.00000 -0.02540 25 O 0.05267 0.03963 -0.06844 26 O -0.22430 -0.07082 0.23915 27 O -0.20395 -0.00120 0.09529 28 O 0.19851 -0.01021 0.00063 29 O -0.00218 -0.00374 -0.32493 30 O -0.00213 0.00167 0.50752 31 O -0.45642 0.00358 -0.65700 32 O 0.45793 0.00479 -0.65760 33 O -0.01438 0.07062 -0.13516 34 O -0.04594 0.02263 0.34929 35 O -0.03906 0.00878 0.00563 36 O 0.03888 -0.00231 -0.00344 37 O -0.02011 0.07728 0.04820 38 O 0.04395 0.01720 -0.03092 39 O 0.00698 0.01217 -0.03345 40 O 0.03178 -0.00902 -0.07033 41 O 0.05550 0.03544 -0.10006 42 O -0.17742 -0.14028 0.24074 43 O 0.12721 -0.13717 0.00215 44 O 0.00070 -0.00812 1.42060 45 O 0.00015 0.00140 1.42664 46 O 0.00000 0.00313 1.41602 47 Ru -0.00168 0.00556 1.63052 48 Ru -0.00183 0.00648 -2.39554 49 Ru -0.00177 0.09719 0.23785 50 Ru 0.02083 0.01888 -0.37228 51 Ru -0.00115 -0.01007 -0.04254 52 Ru 0.00045 -0.08403 -0.23772 53 Ru 0.04712 0.30853 0.17832 54 Ru -0.18792 0.15139 0.07742 55 Ru -0.00168 -0.00159 1.65003 56 Ru -0.00013 0.00997 -2.37546 57 Ru 0.00713 -0.03927 0.35471 58 Ru 0.01353 -0.01547 -0.37039 59 Ru -0.00147 0.00664 -0.03822 60 Ru 0.02074 0.07805 -0.44698 61 Ru 0.17457 -0.17769 0.13162 62 Ru 0.02402 -0.06038 0.16075 63 Ru -0.00185 -0.00437 1.63641 64 Ru -0.00262 -0.01582 -2.37262 65 Ru 0.00599 -0.02749 0.23864 66 Ru 0.01407 -0.01048 -0.37310 67 Ru 0.00907 0.00862 0.07070 68 Ru 0.01326 0.11625 -0.13956 69 Ru -0.05331 0.08988 -0.03279 70 O -0.01353 -0.05410 0.59808 71 O 0.36736 -0.43608 0.28125 72 O 0.08793 -0.08773 -0.13349 73 Ti 0.11175 -0.06471 0.23366 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.194163 0.008436 20.165986 ( 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 0.041628 0.012651 23.360738 ( 0.0000, 0.0000, 0.0000) 9 O 3.189001 0.023479 22.717481 ( 0.0000, 0.0000, 0.0000) 10 O 1.242127 1.555793 21.395285 ( 0.0000, 0.0000, 0.0000) 11 O 5.147137 1.553324 21.422261 ( 0.0000, 0.0000, 0.0000) 12 O 0.071959 0.000594 25.789830 ( 0.0000, 0.0000, 0.0000) 13 O 4.462013 1.572740 24.658749 ( 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 3.197312 3.105150 20.161916 ( 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 0.029671 3.096461 23.365533 ( 0.0000, 0.0000, 0.0000) 23 O 3.194187 3.120457 22.651821 ( 0.0000, 0.0000, 0.0000) 24 O 1.232137 4.662359 21.408629 ( 0.0000, 0.0000, 0.0000) 25 O 5.153796 4.654323 21.424730 ( 0.0000, 0.0000, 0.0000) 26 O 0.077895 3.113075 25.819747 ( 0.0000, 0.0000, 0.0000) 27 O 4.514539 4.584658 24.653275 ( 0.0000, 0.0000, 0.0000) 28 O 1.953583 4.608246 24.654812 ( 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 3.198227 6.213252 20.181718 ( 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 0.007114 6.234141 23.364807 ( 0.0000, 0.0000, 0.0000) 38 O 3.202593 6.217960 22.588839 ( 0.0000, 0.0000, 0.0000) 39 O 1.235222 7.772581 21.404636 ( 0.0000, 0.0000, 0.0000) 40 O 5.149919 7.782075 21.423382 ( 0.0000, 0.0000, 0.0000) 41 O 0.014060 6.223859 25.792849 ( 0.0000, 0.0000, 0.0000) 42 O 4.471033 7.830545 24.640118 ( 0.0000, 0.0000, 0.0000) 43 O 1.980033 7.772828 24.607746 ( 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 -0.001437 0.002759 21.419396 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191587 1.533862 21.438179 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214420 -0.033215 24.794094 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053269 1.567790 24.700547 ( 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 -0.002486 3.103370 21.415202 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193143 4.682650 21.427955 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223994 3.144033 24.487772 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.033245 4.660251 24.716265 ( 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 -0.005492 6.219613 21.422461 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189802 7.773119 21.441360 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.037442 7.800498 24.691747 ( 0.0000, 0.0000, 0.0000) 70 O 3.254002 6.195206 26.594057 ( 0.0000, 0.0000, 0.0000) 71 O 2.986878 0.192029 26.457180 ( 0.0000, 0.0000, 0.0000) 72 O 1.988274 1.636054 24.594336 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.227378 6.212042 24.958874 ( 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 02:21:29 -1.60 +inf -531.283113 3 1 iter: 2 02:22:30 -1.37 -2.08 -625.586687 37 1 iter: 3 02:23:31 -1.80 -1.19 -539.711272 37 1 iter: 4 02:24:32 -1.76 -1.66 -530.537375 3 1 iter: 5 02:25:32 -2.64 -2.39 -530.512543 3 1 iter: 6 02:26:33 -3.24 -2.45 -530.404014 3 1 iter: 7 02:27:34 -3.33 -2.66 -530.316911 3 1 iter: 8 02:28:34 -3.85 -2.89 -530.320477 3 1 iter: 9 02:29:35 -3.99 -3.02 -530.318939 2 1 iter: 10 02:30:36 -3.94 -2.97 -530.295738 2 1 iter: 11 02:31:37 -4.39 -3.20 -530.301381 3 1 iter: 12 02:32:38 -4.54 -3.25 -530.301596 3 1 iter: 13 02:33:39 -4.60 -3.35 -530.296965 3 1 iter: 14 02:34:40 -4.58 -3.49 -530.295771 2 1 iter: 15 02:35:41 -4.78 -3.25 -530.298600 2 1 iter: 16 02:36:42 -5.14 -3.65 -530.296254 2 1 iter: 17 02:37:43 -5.51 -3.84 -530.295471 2 1 iter: 18 02:38:43 -5.79 -3.65 -530.297450 3 1 iter: 19 02:39:44 -5.88 -3.75 -530.296629 2 1 iter: 20 02:40:45 -5.70 -4.07 -530.296193 2 1 iter: 21 02:41:46 -5.72 -3.90 -530.297762 2 1 iter: 22 02:42:47 -6.02 -4.15 -530.297549 2 1 iter: 23 02:43:48 -6.23 -4.21 -530.297028 2 1 iter: 24 02:44:49 -6.57 -4.42 -530.297630 2 1 iter: 25 02:45:50 -6.66 -4.31 -530.297848 2 1 iter: 26 02:46:51 -6.86 -4.08 -530.297507 2 1 iter: 27 02:47:52 -7.13 -4.35 -530.297319 2 1 iter: 28 02:48:53 -7.08 -4.57 -530.297645 2 1 iter: 29 02:49:53 -6.78 -4.29 -530.296841 2 1 iter: 30 02:50:54 -7.33 -4.65 -530.297160 2 1 iter: 31 02:51:55 -7.67 -4.86 -530.297186 2 1 Converged after 31 iterations. Dipole moment: (-76.375265, -57.643883, -0.430633) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +426.575952 Potential: -587.055314 External: +0.000000 XC: -392.565743 Entropy (-ST): -1.862690 Local: +23.679264 -------------------------- Free energy: -531.228531 Extrapolated: -530.297186 Dipole-layer corrected work functions: 5.681490, 6.987994 eV Fermi level: -6.33474 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.40748 0.44948 0 339 -6.39293 0.42766 0 340 -6.30241 0.27992 0 341 -6.27633 0.23866 1 338 -6.36413 0.38196 1 339 -6.35166 0.36146 1 340 -6.32104 0.31053 1 341 -6.30221 0.27959 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00189 0.00228 -0.30868 1 O 0.00093 -0.01859 0.49079 2 O -0.45603 -0.00390 -0.66204 3 O 0.45683 -0.00419 -0.66155 4 O 0.01995 -0.06647 -0.11546 5 O -0.03877 0.00503 0.35755 6 O -0.01271 0.00167 -0.06038 7 O 0.00806 0.00543 -0.07449 8 O -0.07794 -0.04920 0.04702 9 O 0.02933 -0.01152 0.14014 10 O 0.00070 -0.00241 0.05055 11 O 0.01462 -0.01478 -0.03006 12 O -0.14270 0.20122 0.04214 13 O -0.16389 0.06145 -0.13055 14 O -0.00094 0.00493 -0.33484 15 O -0.00236 0.01875 0.46493 16 O -0.45552 -0.00020 -0.65761 17 O 0.45637 -0.00082 -0.65753 18 O 0.01922 -0.03555 -0.06972 19 O -0.03941 -0.02006 0.33012 20 O -0.04193 -0.01317 -0.02394 21 O 0.04140 -0.00782 -0.02425 22 O -0.10059 0.13055 0.06074 23 O 0.06548 -0.05365 -0.71869 24 O 0.01309 0.01406 -0.04260 25 O 0.02674 0.05611 -0.08968 26 O -0.15160 -0.08222 0.29366 27 O -0.36502 0.15868 -0.02753 28 O 0.32499 0.15724 -0.08900 29 O -0.00198 -0.00411 -0.32209 30 O -0.00158 -0.00212 0.50283 31 O -0.45664 0.00418 -0.65813 32 O 0.45739 0.00515 -0.65876 33 O -0.00109 0.13351 -0.19972 34 O -0.03920 0.02251 0.35934 35 O -0.03586 0.00837 0.00442 36 O 0.03569 -0.00043 -0.00454 37 O -0.02026 0.06540 0.08050 38 O 0.00929 0.01959 0.16110 39 O 0.01802 0.01694 -0.03015 40 O 0.01648 -0.00944 -0.07061 41 O 0.03289 0.03346 -0.09925 42 O -0.22391 -0.23443 0.20366 43 O 0.17848 -0.19329 0.05514 44 O 0.00061 -0.00804 1.42370 45 O 0.00026 0.00046 1.42722 46 O 0.00010 0.00382 1.41508 47 Ru -0.00152 0.00625 1.63089 48 Ru -0.00141 0.00965 -2.39975 49 Ru -0.00033 0.09947 0.19510 50 Ru 0.01890 0.01852 -0.38085 51 Ru 0.00192 -0.00840 -0.03397 52 Ru -0.01409 -0.08438 -0.27991 53 Ru 0.08657 0.39241 0.18524 54 Ru -0.24545 0.15591 0.14212 55 Ru -0.00140 -0.00148 1.65068 56 Ru -0.00046 0.01098 -2.37248 57 Ru 0.00785 -0.05820 0.31559 58 Ru 0.01175 -0.00290 -0.37376 59 Ru 0.00168 0.01608 -0.00325 60 Ru 0.01072 0.10198 -0.49464 61 Ru 0.21957 -0.28161 0.56521 62 Ru 0.03574 -0.07910 0.09354 63 Ru -0.00163 -0.00510 1.63652 64 Ru -0.00173 -0.02053 -2.37825 65 Ru 0.00273 -0.01102 0.19016 66 Ru 0.01341 -0.02297 -0.37635 67 Ru 0.00031 0.01252 0.07876 68 Ru 0.00598 0.11630 -0.11991 69 Ru -0.06652 0.02935 -0.06640 70 O -0.03356 -0.03237 0.45697 71 O 0.28077 -0.33146 0.22483 72 O 0.11160 -0.20460 -0.11744 73 Ti 0.13689 -0.06529 0.14413 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 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 3.195095 0.008203 20.161867 ( 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 0.034624 0.007439 23.358663 ( 0.0000, 0.0000, 0.0000) 9 O 3.190945 0.021648 22.721536 ( 0.0000, 0.0000, 0.0000) 10 O 1.241803 1.556040 21.398080 ( 0.0000, 0.0000, 0.0000) 11 O 5.147313 1.552787 21.421600 ( 0.0000, 0.0000, 0.0000) 12 O 0.057468 0.004902 25.792157 ( 0.0000, 0.0000, 0.0000) 13 O 4.457210 1.577670 24.667007 ( 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 3.198826 3.103351 20.158199 ( 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 0.019517 3.104120 23.364864 ( 0.0000, 0.0000, 0.0000) 23 O 3.198363 3.127012 22.616752 ( 0.0000, 0.0000, 0.0000) 24 O 1.231739 4.662545 21.407389 ( 0.0000, 0.0000, 0.0000) 25 O 5.156362 4.656492 21.420933 ( 0.0000, 0.0000, 0.0000) 26 O 0.063111 3.112881 25.833890 ( 0.0000, 0.0000, 0.0000) 27 O 4.515058 4.578911 24.663645 ( 0.0000, 0.0000, 0.0000) 28 O 1.955256 4.599496 24.659467 ( 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 3.197103 6.216146 20.176023 ( 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 0.005636 6.238890 23.367052 ( 0.0000, 0.0000, 0.0000) 38 O 3.204802 6.218698 22.572284 ( 0.0000, 0.0000, 0.0000) 39 O 1.235527 7.773131 21.402943 ( 0.0000, 0.0000, 0.0000) 40 O 5.151461 7.781398 21.419755 ( 0.0000, 0.0000, 0.0000) 41 O 0.017041 6.226045 25.786360 ( 0.0000, 0.0000, 0.0000) 42 O 4.467864 7.830026 24.654247 ( 0.0000, 0.0000, 0.0000) 43 O 1.982059 7.770669 24.607417 ( 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 -0.001591 0.002137 21.417594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192771 1.527925 21.430853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212253 -0.030394 24.804947 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049759 1.574563 24.698342 ( 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 -0.002832 3.103684 21.413415 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194968 4.688002 21.409629 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227254 3.144805 24.457487 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.034989 4.655888 24.726061 ( 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 -0.004377 6.220286 21.425941 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190903 7.777745 21.436226 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.036875 7.808459 24.692319 ( 0.0000, 0.0000, 0.0000) 70 O 3.253252 6.191685 26.619078 ( 0.0000, 0.0000, 0.0000) 71 O 3.010938 0.165652 26.475219 ( 0.0000, 0.0000, 0.0000) 72 O 1.989864 1.639507 24.587083 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.234795 6.209092 24.985526 ( 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 02:54:08 -1.62 +inf -531.235857 3 1 iter: 2 02:55:09 -1.43 -2.11 -614.349343 4 1 iter: 3 02:56:10 -1.85 -1.21 -538.855240 33 1 iter: 4 02:57:10 -1.81 -1.69 -530.670232 3 1 iter: 5 02:58:11 -2.73 -2.34 -530.528898 3 1 iter: 6 02:59:12 -3.45 -2.51 -530.446021 3 1 iter: 7 03:00:12 -3.55 -2.72 -530.382373 3 1 iter: 8 03:01:13 -4.11 -2.93 -530.386820 3 1 iter: 9 03:02:13 -4.15 -3.03 -530.375254 3 1 iter: 10 03:03:14 -4.09 -3.11 -530.362204 2 1 iter: 11 03:04:14 -4.64 -3.24 -530.375299 3 1 iter: 12 03:05:15 -4.70 -3.12 -530.366658 3 1 iter: 13 03:06:16 -4.75 -3.40 -530.362152 3 1 iter: 14 03:07:16 -4.69 -3.53 -530.361648 2 1 iter: 15 03:08:17 -4.90 -3.42 -530.364803 2 1 iter: 16 03:09:18 -5.22 -3.67 -530.361768 2 1 iter: 17 03:10:19 -5.70 -3.71 -530.362024 2 1 iter: 18 03:11:19 -5.92 -3.77 -530.362832 2 1 iter: 19 03:12:25 -5.90 -3.71 -530.362205 2 1 iter: 20 03:13:25 -5.76 -3.97 -530.362251 2 1 iter: 21 03:14:26 -5.81 -3.87 -530.366938 2 1 iter: 22 03:15:27 -6.11 -3.63 -530.363478 2 1 iter: 23 03:16:28 -6.22 -4.31 -530.363420 2 1 iter: 24 03:17:29 -6.52 -4.42 -530.364019 2 1 iter: 25 03:18:29 -6.71 -4.21 -530.364086 2 1 iter: 26 03:19:30 -7.02 -4.08 -530.363681 2 1 iter: 27 03:20:31 -6.89 -4.38 -530.363449 2 1 iter: 28 03:21:31 -6.76 -4.64 -530.363286 2 1 iter: 29 03:22:32 -7.66 -4.83 -530.363387 2 1 Converged after 29 iterations. Dipole moment: (-74.532614, -57.598094, -0.434807) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +426.808060 Potential: -587.347151 External: +0.000000 XC: -392.561648 Entropy (-ST): -1.853280 Local: +23.663991 -------------------------- Free energy: -531.290028 Extrapolated: -530.363387 Dipole-layer corrected work functions: 5.681584, 7.000751 eV Fermi level: -6.34117 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.41701 0.45400 0 339 -6.39734 0.42457 0 340 -6.30933 0.28071 0 341 -6.29058 0.25078 1 338 -6.37185 0.38408 1 339 -6.36409 0.37138 1 340 -6.32483 0.30616 1 341 -6.30743 0.27763 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00172 0.00337 -0.30876 1 O 0.00054 -0.01641 0.49066 2 O -0.45653 -0.00445 -0.66228 3 O 0.45696 -0.00477 -0.66204 4 O 0.01807 -0.09985 -0.14668 5 O -0.03265 0.01243 0.34255 6 O -0.00852 0.00213 -0.06640 7 O 0.00468 0.00672 -0.07628 8 O -0.03512 -0.02007 0.11112 9 O 0.04060 -0.00935 0.13344 10 O -0.00284 -0.01349 0.03645 11 O 0.02181 -0.02578 -0.05052 12 O -0.02811 0.24641 -0.01735 13 O -0.12787 0.03945 -0.21861 14 O -0.00089 0.00453 -0.33618 15 O -0.00274 0.02258 0.44751 16 O -0.45568 -0.00046 -0.65714 17 O 0.45674 -0.00082 -0.65731 18 O 0.00304 -0.02736 -0.09882 19 O -0.03252 -0.03069 0.31923 20 O -0.04218 -0.01322 -0.02163 21 O 0.04214 -0.01075 -0.02188 22 O -0.10014 0.14098 0.11040 23 O 0.05444 -0.09721 -0.43339 24 O 0.02498 0.03228 -0.05720 25 O 0.00512 0.07540 -0.12256 26 O -0.07625 -0.09681 0.29523 27 O -0.40263 0.23909 -0.08347 28 O 0.37903 0.22953 -0.12957 29 O -0.00169 -0.00483 -0.31988 30 O -0.00113 -0.00580 0.49266 31 O -0.45705 0.00491 -0.65821 32 O 0.45707 0.00567 -0.65887 33 O 0.00262 0.18347 -0.25915 34 O -0.03137 0.02297 0.36656 35 O -0.03022 0.00852 -0.00133 36 O 0.02999 0.00225 -0.00991 37 O -0.02107 0.05974 0.08133 38 O 0.04513 0.02113 0.30778 39 O 0.02558 0.02446 -0.02540 40 O 0.00160 -0.00827 -0.06944 41 O 0.00740 0.01909 -0.12150 42 O -0.23024 -0.23512 0.14739 43 O 0.18589 -0.17850 0.10903 44 O 0.00047 -0.00773 1.42689 45 O 0.00033 -0.00117 1.42730 46 O 0.00015 0.00514 1.41402 47 Ru -0.00136 0.00700 1.63095 48 Ru -0.00093 0.01305 -2.40386 49 Ru 0.00149 0.09492 0.13376 50 Ru 0.01654 0.01963 -0.38823 51 Ru 0.00580 -0.00327 -0.00941 52 Ru -0.02082 -0.07312 -0.25454 53 Ru 0.08395 0.35604 0.17129 54 Ru -0.22800 0.14820 0.19127 55 Ru -0.00110 -0.00185 1.65067 56 Ru -0.00060 0.01125 -2.36869 57 Ru 0.00873 -0.08032 0.26084 58 Ru 0.00973 0.00998 -0.37528 59 Ru 0.00516 0.02760 0.04046 60 Ru -0.00254 0.08108 -0.41935 61 Ru 0.17297 -0.29718 0.70744 62 Ru 0.04281 -0.09150 0.03246 63 Ru -0.00139 -0.00541 1.63598 64 Ru -0.00082 -0.02502 -2.38518 65 Ru 0.00009 0.01263 0.11815 66 Ru 0.01239 -0.03627 -0.37719 67 Ru -0.00599 0.01755 0.08235 68 Ru 0.00047 0.09786 -0.06355 69 Ru -0.05474 -0.02323 -0.05106 70 O -0.07753 -0.02310 0.42100 71 O 0.20577 -0.28217 0.11998 72 O 0.09208 -0.25598 -0.10334 73 Ti 0.06795 -0.04334 -0.02759 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu 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 3.196129 0.006531 20.155918 ( 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 0.028099 0.002665 23.358667 ( 0.0000, 0.0000, 0.0000) 9 O 3.193365 0.019888 22.726449 ( 0.0000, 0.0000, 0.0000) 10 O 1.241395 1.555984 21.400845 ( 0.0000, 0.0000, 0.0000) 11 O 5.147784 1.551865 21.420139 ( 0.0000, 0.0000, 0.0000) 12 O 0.044936 0.011988 25.793492 ( 0.0000, 0.0000, 0.0000) 13 O 4.452123 1.582403 24.671493 ( 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 3.200079 3.101528 20.153202 ( 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 0.008905 3.112942 23.365964 ( 0.0000, 0.0000, 0.0000) 23 O 3.202768 3.131562 22.582767 ( 0.0000, 0.0000, 0.0000) 24 O 1.231769 4.663300 21.405408 ( 0.0000, 0.0000, 0.0000) 25 O 5.158525 4.659574 21.415640 ( 0.0000, 0.0000, 0.0000) 26 O 0.049374 3.111688 25.850439 ( 0.0000, 0.0000, 0.0000) 27 O 4.511252 4.576690 24.671972 ( 0.0000, 0.0000, 0.0000) 28 O 1.961099 4.594233 24.662140 ( 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 3.196133 6.221396 20.167150 ( 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 0.003983 6.243889 23.370066 ( 0.0000, 0.0000, 0.0000) 38 O 3.207771 6.219634 22.561085 ( 0.0000, 0.0000, 0.0000) 39 O 1.236184 7.773997 21.401135 ( 0.0000, 0.0000, 0.0000) 40 O 5.152711 7.780691 21.415629 ( 0.0000, 0.0000, 0.0000) 41 O 0.019597 6.228129 25.778700 ( 0.0000, 0.0000, 0.0000) 42 O 4.462786 7.827445 24.668411 ( 0.0000, 0.0000, 0.0000) 43 O 1.985607 7.767304 24.608928 ( 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 -0.001599 0.001603 21.416221 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193605 1.521611 21.422052 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210853 -0.025567 24.816596 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044661 1.582105 24.698555 ( 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 -0.003050 3.104395 21.412844 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196513 4.693842 21.389496 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231186 3.143088 24.437671 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.037243 4.650657 24.734795 ( 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 -0.003436 6.221159 21.430148 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191865 7.782709 21.431781 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.036093 7.815129 24.692606 ( 0.0000, 0.0000, 0.0000) 70 O 3.251201 6.188270 26.645844 ( 0.0000, 0.0000, 0.0000) 71 O 3.034796 0.138573 26.492467 ( 0.0000, 0.0000, 0.0000) 72 O 1.991827 1.639723 24.579374 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.241683 6.206176 25.009154 ( 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 03:24:44 -1.66 +inf -531.991122 4 1 iter: 2 03:25:45 -1.20 -1.98 -670.865224 36 1 iter: 3 03:26:46 -1.55 -1.10 -540.328575 36 1 iter: 4 03:27:46 -1.58 -1.65 -530.774987 3 1 iter: 5 03:28:47 -2.40 -2.29 -530.613580 4 1 iter: 6 03:29:48 -3.00 -2.47 -530.508571 3 1 iter: 7 03:30:49 -3.14 -2.72 -530.449876 3 1 iter: 8 03:31:49 -3.58 -2.89 -530.439139 3 1 iter: 9 03:32:50 -3.65 -3.07 -530.461760 3 1 iter: 10 03:33:50 -3.81 -2.83 -530.424409 3 1 iter: 11 03:34:51 -4.18 -3.29 -530.430751 2 1 iter: 12 03:35:52 -4.38 -3.15 -530.430228 3 1 iter: 13 03:36:52 -4.41 -3.21 -530.427119 3 1 iter: 14 03:37:53 -4.37 -3.20 -530.418050 3 1 iter: 15 03:38:54 -4.68 -3.22 -530.419366 2 1 iter: 16 03:39:54 -4.91 -3.73 -530.418274 2 1 iter: 17 03:40:55 -5.18 -3.76 -530.417208 2 1 iter: 18 03:41:55 -5.51 -3.45 -530.418536 3 1 iter: 19 03:42:56 -5.80 -3.50 -530.418021 2 1 iter: 20 03:43:56 -5.90 -3.75 -530.418236 2 1 iter: 21 03:44:57 -5.30 -3.83 -530.419108 2 1 iter: 22 03:45:58 -5.36 -4.12 -530.420745 2 1 iter: 23 03:46:59 -6.01 -3.98 -530.419648 2 1 iter: 24 03:48:00 -6.37 -4.36 -530.419829 2 1 iter: 25 03:49:00 -6.74 -4.37 -530.420094 2 1 iter: 26 03:50:02 -6.49 -4.12 -530.419632 2 1 iter: 27 03:51:03 -6.56 -4.56 -530.419154 1 1 iter: 28 03:52:03 -7.21 -4.43 -530.419545 2 1 iter: 29 03:53:04 -7.39 -4.74 -530.419538 2 1 iter: 30 03:54:05 -7.65 -4.98 -530.419523 2 1 Converged after 30 iterations. Dipole moment: (-72.540287, -57.516980, -0.441148) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +425.738601 Potential: -586.585570 External: +0.000000 XC: -392.314166 Entropy (-ST): -1.842409 Local: +23.662817 -------------------------- Free energy: -531.340727 Extrapolated: -530.419523 Dipole-layer corrected work functions: 5.681669, 7.020074 eV Fermi level: -6.35087 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.43080 0.45988 0 339 -6.40375 0.41947 0 340 -6.32219 0.28585 0 341 -6.30822 0.26331 1 338 -6.39593 0.40719 1 339 -6.37192 0.36829 1 340 -6.33507 0.30706 1 341 -6.31415 0.27281 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00148 0.00447 -0.30871 1 O -0.00009 -0.01385 0.48769 2 O -0.45656 -0.00492 -0.66277 3 O 0.45671 -0.00525 -0.66274 4 O 0.01220 -0.10680 -0.13695 5 O -0.02613 0.01796 0.33011 6 O -0.00349 0.00240 -0.07274 7 O 0.00026 0.00741 -0.07839 8 O -0.03415 -0.01276 0.14856 9 O 0.05558 -0.01606 0.10309 10 O -0.00588 -0.02123 0.02337 11 O 0.02746 -0.03245 -0.06186 12 O -0.00386 0.22472 -0.05357 13 O -0.11816 0.01249 -0.23555 14 O -0.00090 0.00412 -0.33632 15 O -0.00324 0.02651 0.42927 16 O -0.45538 -0.00040 -0.65692 17 O 0.45660 -0.00053 -0.65730 18 O -0.01522 -0.02539 -0.12909 19 O -0.02406 -0.04122 0.31480 20 O -0.04139 -0.01315 -0.02014 21 O 0.04163 -0.01320 -0.02030 22 O 0.00006 0.09784 0.08130 23 O 0.02085 -0.12327 0.03686 24 O 0.03564 0.04867 -0.05851 25 O -0.00539 0.08942 -0.14767 26 O -0.04583 -0.08093 0.31988 27 O -0.31487 0.28412 -0.08307 28 O 0.33742 0.24906 -0.13061 29 O -0.00139 -0.00585 -0.31724 30 O -0.00081 -0.00913 0.47970 31 O -0.45682 0.00520 -0.65862 32 O 0.45627 0.00581 -0.65930 33 O 0.00983 0.20936 -0.25674 34 O -0.02308 0.02458 0.37586 35 O -0.02104 0.00934 -0.01309 36 O 0.02063 0.00563 -0.02102 37 O -0.01445 0.04251 0.06169 38 O -0.00678 0.01119 0.32520 39 O 0.03048 0.03007 -0.01044 40 O -0.00623 -0.00153 -0.05295 41 O -0.00715 0.00012 -0.11180 42 O -0.16074 -0.19917 0.11473 43 O 0.14700 -0.11245 0.14904 44 O 0.00017 -0.00755 1.43100 45 O 0.00030 -0.00243 1.42760 46 O 0.00018 0.00623 1.41360 47 Ru -0.00120 0.00728 1.63211 48 Ru -0.00031 0.01715 -2.40702 49 Ru 0.00413 0.08405 0.06060 50 Ru 0.01385 0.02291 -0.39025 51 Ru 0.00609 -0.00161 0.01932 52 Ru -0.01647 -0.04190 -0.18200 53 Ru 0.07243 0.21003 0.13125 54 Ru -0.16924 0.15254 0.19427 55 Ru -0.00077 -0.00150 1.65131 56 Ru -0.00064 0.01147 -2.36632 57 Ru 0.00998 -0.10211 0.19796 58 Ru 0.00776 0.02227 -0.37242 59 Ru 0.00065 0.04201 0.06588 60 Ru -0.00841 0.04278 -0.22422 61 Ru 0.09585 -0.21997 0.53906 62 Ru 0.02917 -0.11058 -0.02066 63 Ru -0.00114 -0.00599 1.63616 64 Ru 0.00001 -0.03048 -2.39315 65 Ru -0.00186 0.04037 0.02885 66 Ru 0.01144 -0.05048 -0.37309 67 Ru -0.00955 0.02666 0.06844 68 Ru 0.00355 0.06278 0.00382 69 Ru -0.04161 -0.05831 -0.01779 70 O -0.06649 -0.03248 0.26234 71 O 0.11764 -0.11965 0.09100 72 O 0.01295 -0.29697 -0.01364 73 Ti -0.01695 -0.02676 0.05909 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197250 0.002963 20.147874 ( 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 0.021354 -0.001925 23.361722 ( 0.0000, 0.0000, 0.0000) 9 O 3.196763 0.017956 22.732451 ( 0.0000, 0.0000, 0.0000) 10 O 1.240866 1.555472 21.403654 ( 0.0000, 0.0000, 0.0000) 11 O 5.148766 1.550359 21.417509 ( 0.0000, 0.0000, 0.0000) 12 O 0.033524 0.022396 25.793517 ( 0.0000, 0.0000, 0.0000) 13 O 4.445541 1.586703 24.671115 ( 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 3.200795 3.099436 20.145872 ( 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 0.000075 3.122470 23.368153 ( 0.0000, 0.0000, 0.0000) 23 O 3.206955 3.133122 22.555942 ( 0.0000, 0.0000, 0.0000) 24 O 1.232547 4.665043 21.402461 ( 0.0000, 0.0000, 0.0000) 25 O 5.160305 4.664189 21.407808 ( 0.0000, 0.0000, 0.0000) 26 O 0.036182 3.109357 25.871940 ( 0.0000, 0.0000, 0.0000) 27 O 4.502868 4.580081 24.678161 ( 0.0000, 0.0000, 0.0000) 28 O 1.972139 4.593990 24.662249 ( 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 3.195510 6.230314 20.154198 ( 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 0.002232 6.249089 23.373864 ( 0.0000, 0.0000, 0.0000) 38 O 3.209829 6.220617 22.556492 ( 0.0000, 0.0000, 0.0000) 39 O 1.237405 7.775395 21.399398 ( 0.0000, 0.0000, 0.0000) 40 O 5.153657 7.780076 21.410995 ( 0.0000, 0.0000, 0.0000) 41 O 0.021694 6.229890 25.769708 ( 0.0000, 0.0000, 0.0000) 42 O 4.456023 7.821909 24.683325 ( 0.0000, 0.0000, 0.0000) 43 O 1.990952 7.762933 24.613420 ( 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 -0.001465 0.001113 21.415658 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194110 1.515222 21.411531 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210707 -0.019321 24.829197 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.037571 1.591665 24.702145 ( 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 -0.003266 3.105934 21.413871 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197744 4.699880 21.368940 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.235695 3.138772 24.428113 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.039797 4.643634 24.741923 ( 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 -0.002753 6.222524 21.435189 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192829 7.787994 21.428620 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.034836 7.819922 24.692859 ( 0.0000, 0.0000, 0.0000) 70 O 3.248236 6.184475 26.673276 ( 0.0000, 0.0000, 0.0000) 71 O 3.058098 0.113035 26.510128 ( 0.0000, 0.0000, 0.0000) 72 O 1.992991 1.634185 24.572852 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.247044 6.203155 25.033645 ( 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 03:56:17 -1.66 +inf -532.243115 4 1 iter: 2 03:57:18 -1.14 -1.95 -687.595175 37 1 iter: 3 03:58:19 -1.48 -1.07 -540.745052 37 1 iter: 4 03:59:20 -1.53 -1.64 -530.802922 3 1 iter: 5 04:00:21 -2.31 -2.31 -530.637596 4 1 iter: 6 04:01:22 -2.91 -2.50 -530.537820 3 1 iter: 7 04:02:22 -3.08 -2.79 -530.487169 3 1 iter: 8 04:03:23 -3.57 -2.99 -530.486766 3 1 iter: 9 04:04:24 -3.60 -3.06 -530.526954 3 1 iter: 10 04:05:25 -3.89 -2.76 -530.478923 2 1 iter: 11 04:06:26 -4.22 -3.18 -530.483486 2 1 iter: 12 04:07:27 -4.41 -3.09 -530.480925 3 1 iter: 13 04:08:28 -4.39 -3.18 -530.474662 3 1 iter: 14 04:09:29 -4.46 -3.25 -530.467823 3 1 iter: 15 04:10:30 -4.91 -3.36 -530.470285 2 1 iter: 16 04:11:31 -5.05 -3.62 -530.467807 2 1 iter: 17 04:12:32 -5.30 -3.71 -530.467165 2 1 iter: 18 04:13:33 -5.58 -3.47 -530.468065 3 1 iter: 19 04:14:34 -5.96 -3.56 -530.467709 2 1 iter: 20 04:15:34 -5.66 -3.77 -530.467947 2 1 iter: 21 04:16:35 -5.29 -3.80 -530.469730 2 1 iter: 22 04:17:36 -5.97 -4.26 -530.469908 2 1 iter: 23 04:18:37 -6.36 -4.12 -530.469070 2 1 iter: 24 04:19:38 -6.62 -4.34 -530.469719 2 1 iter: 25 04:20:39 -6.92 -4.35 -530.469811 2 1 iter: 26 04:21:40 -6.67 -4.21 -530.469549 2 1 iter: 27 04:22:41 -6.80 -4.52 -530.469236 2 1 iter: 28 04:23:42 -7.36 -4.73 -530.469580 2 1 iter: 29 04:24:43 -7.32 -4.52 -530.469128 2 1 iter: 30 04:25:44 -7.71 -4.63 -530.469275 2 1 Converged after 30 iterations. Dipole moment: (-70.434283, -57.289250, -0.449002) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +423.459594 Potential: -584.825941 External: +0.000000 XC: -391.857562 Entropy (-ST): -1.829649 Local: +23.669459 -------------------------- Free energy: -531.384100 Extrapolated: -530.469275 Dipole-layer corrected work functions: 5.681752, 7.043984 eV Fermi level: -6.36287 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.44733 0.46629 0 339 -6.41221 0.41394 0 340 -6.34192 0.29855 0 341 -6.32646 0.27331 1 338 -6.42508 0.43380 1 339 -6.38256 0.36604 1 340 -6.34669 0.30643 1 341 -6.32705 0.27427 Gap: 0.034 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00121 0.00578 -0.30917 1 O -0.00091 -0.01049 0.47897 2 O -0.45631 -0.00544 -0.66335 3 O 0.45627 -0.00575 -0.66342 4 O -0.00528 -0.06696 -0.11635 5 O -0.01862 0.02097 0.32106 6 O 0.00292 0.00183 -0.07987 7 O -0.00559 0.00642 -0.08160 8 O -0.06840 -0.00594 0.15710 9 O 0.06891 -0.01695 0.01848 10 O -0.00800 -0.02345 0.00922 11 O 0.02563 -0.02721 -0.05655 12 O 0.07509 0.09395 -0.11316 13 O -0.07790 -0.03371 -0.21691 14 O -0.00101 0.00357 -0.33531 15 O -0.00365 0.02944 0.40861 16 O -0.45476 -0.00034 -0.65684 17 O 0.45607 -0.00030 -0.65735 18 O -0.01554 -0.02458 -0.14943 19 O -0.01529 -0.05058 0.31937 20 O -0.03904 -0.01299 -0.01979 21 O 0.03922 -0.01472 -0.02008 22 O 0.04064 0.07665 0.05111 23 O 0.00404 -0.11088 0.47542 24 O 0.03882 0.05841 -0.04693 25 O -0.00897 0.08662 -0.11450 26 O -0.01366 -0.02732 0.25505 27 O -0.15346 0.26000 -0.04513 28 O 0.11345 0.19553 -0.08128 29 O -0.00112 -0.00677 -0.31398 30 O -0.00078 -0.01089 0.46299 31 O -0.45621 0.00549 -0.65912 32 O 0.45532 0.00597 -0.65984 33 O 0.02062 0.18136 -0.06363 34 O -0.01407 0.02974 0.38612 35 O -0.00759 0.01185 -0.03230 36 O 0.00683 0.01067 -0.03933 37 O 0.00084 0.00441 0.03184 38 O -0.03069 0.00439 0.20317 39 O 0.02693 0.03583 0.01424 40 O -0.00339 0.01382 -0.02250 41 O -0.00709 -0.02708 -0.05584 42 O -0.05780 -0.15258 0.09829 43 O 0.02903 0.03073 0.15579 44 O -0.00016 -0.00684 1.43485 45 O 0.00020 -0.00459 1.42694 46 O 0.00016 0.00770 1.41295 47 Ru -0.00108 0.00760 1.63354 48 Ru 0.00030 0.02132 -2.41130 49 Ru 0.00727 0.06500 -0.02745 50 Ru 0.01094 0.02776 -0.38595 51 Ru 0.00570 0.00113 0.05435 52 Ru -0.00421 0.00278 -0.04178 53 Ru 0.01746 -0.03175 0.11984 54 Ru -0.07642 0.16437 0.16174 55 Ru -0.00043 -0.00130 1.65160 56 Ru -0.00061 0.01130 -2.36708 57 Ru 0.01088 -0.12361 0.11855 58 Ru 0.00617 0.03310 -0.36468 59 Ru 0.00022 0.05097 0.05325 60 Ru -0.01037 0.02048 0.05798 61 Ru -0.02793 -0.06874 0.19499 62 Ru 0.01525 -0.12886 -0.04600 63 Ru -0.00092 -0.00641 1.63609 64 Ru 0.00070 -0.03620 -2.40305 65 Ru -0.00214 0.07282 -0.08649 66 Ru 0.01062 -0.06488 -0.36285 67 Ru -0.00195 0.03711 0.02889 68 Ru 0.01166 -0.00065 0.09091 69 Ru -0.02216 -0.07911 0.03710 70 O -0.06834 -0.03739 0.15732 71 O 0.06030 -0.03499 0.03353 72 O -0.06113 -0.28287 0.07702 73 Ti -0.03699 -0.01041 0.21163 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197728 -0.000413 20.140987 ( 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 0.016342 -0.004397 23.366758 ( 0.0000, 0.0000, 0.0000) 9 O 3.199999 0.016662 22.736045 ( 0.0000, 0.0000, 0.0000) 10 O 1.240424 1.554703 21.405321 ( 0.0000, 0.0000, 0.0000) 11 O 5.149832 1.548996 21.414889 ( 0.0000, 0.0000, 0.0000) 12 O 0.029439 0.030026 25.791166 ( 0.0000, 0.0000, 0.0000) 13 O 4.440397 1.588182 24.665764 ( 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 3.200873 3.097817 20.138814 ( 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 -0.003775 3.129206 23.370561 ( 0.0000, 0.0000, 0.0000) 23 O 3.209333 3.131252 22.550759 ( 0.0000, 0.0000, 0.0000) 24 O 1.233801 4.667203 21.399860 ( 0.0000, 0.0000, 0.0000) 25 O 5.161025 4.668471 21.401282 ( 0.0000, 0.0000, 0.0000) 26 O 0.029151 3.107456 25.888723 ( 0.0000, 0.0000, 0.0000) 27 O 4.494432 4.587687 24.680101 ( 0.0000, 0.0000, 0.0000) 28 O 1.980748 4.598479 24.660314 ( 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 3.195665 6.238955 20.145975 ( 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 0.001327 6.251866 23.376675 ( 0.0000, 0.0000, 0.0000) 38 O 3.210290 6.221264 22.558970 ( 0.0000, 0.0000, 0.0000) 39 O 1.238638 7.776903 21.398766 ( 0.0000, 0.0000, 0.0000) 40 O 5.154071 7.780057 21.408046 ( 0.0000, 0.0000, 0.0000) 41 O 0.022643 6.230248 25.763865 ( 0.0000, 0.0000, 0.0000) 42 O 4.450945 7.815342 24.693265 ( 0.0000, 0.0000, 0.0000) 43 O 1.994495 7.761074 24.619147 ( 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 -0.001246 0.000896 21.416541 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194215 1.511887 21.404931 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211188 -0.016341 24.838332 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031890 1.600147 24.707717 ( 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 -0.003338 3.107817 21.415595 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198143 4.703694 21.359039 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.237737 3.134748 24.429784 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.041535 4.637215 24.744603 ( 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 -0.002444 6.224017 21.438508 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193549 7.790780 21.428917 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.033637 7.820610 24.693622 ( 0.0000, 0.0000, 0.0000) 70 O 3.245155 6.181778 26.691083 ( 0.0000, 0.0000, 0.0000) 71 O 3.071487 0.098852 26.520167 ( 0.0000, 0.0000, 0.0000) 72 O 1.992491 1.624866 24.570950 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.249298 6.201303 25.050745 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:27:55 -2.03 +inf -531.126671 3 1 iter: 2 04:28:56 -1.59 -2.17 -594.345616 3 1 iter: 3 04:29:57 -1.98 -1.26 -536.316496 4 1 iter: 4 04:30:58 -2.01 -1.77 -530.611139 3 1 iter: 5 04:31:59 -2.87 -2.59 -530.554831 3 1 iter: 6 04:33:00 -3.52 -2.76 -530.518298 3 1 iter: 7 04:34:00 -3.78 -3.12 -530.511188 3 1 iter: 8 04:35:01 -4.32 -2.99 -530.542025 3 1 iter: 9 04:36:01 -4.22 -2.90 -530.525871 3 1 iter: 10 04:37:02 -4.45 -3.01 -530.506115 2 1 iter: 11 04:38:02 -4.68 -3.45 -530.517343 3 1 iter: 12 04:39:03 -4.84 -3.09 -530.508839 3 1 iter: 13 04:40:03 -4.90 -3.33 -530.502872 3 1 iter: 14 04:41:04 -4.97 -3.59 -530.501359 2 1 iter: 15 04:42:05 -5.07 -3.70 -530.503359 2 1 iter: 16 04:43:05 -5.23 -3.70 -530.500463 2 1 iter: 17 04:44:06 -5.70 -3.64 -530.500785 2 1 iter: 18 04:45:07 -5.97 -3.73 -530.501108 2 1 iter: 19 04:46:08 -6.27 -3.79 -530.500848 3 1 iter: 20 04:47:08 -6.35 -3.98 -530.500856 2 1 iter: 21 04:48:09 -6.22 -3.91 -530.502528 2 1 iter: 22 04:49:09 -6.53 -4.10 -530.501041 2 1 iter: 23 04:50:10 -6.74 -4.06 -530.501371 2 1 iter: 24 04:51:11 -6.94 -4.26 -530.501479 2 1 iter: 25 04:52:11 -6.99 -4.30 -530.501734 2 1 iter: 26 04:53:12 -7.27 -4.32 -530.501602 2 1 iter: 27 04:54:12 -7.12 -4.47 -530.502484 2 1 iter: 28 04:55:13 -7.10 -4.23 -530.501389 2 1 iter: 29 04:56:14 -7.23 -4.35 -530.501950 2 1 iter: 30 04:57:14 -7.09 -4.74 -530.502027 2 1 iter: 31 04:58:15 -7.37 -4.82 -530.502097 2 1 iter: 32 04:59:15 -7.94 -4.57 -530.502000 2 1 Converged after 32 iterations. Dipole moment: (-69.247405, -56.975608, -0.453017) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +421.591478 Potential: -583.351440 External: +0.000000 XC: -391.500065 Entropy (-ST): -1.819548 Local: +23.667802 -------------------------- Free energy: -531.411774 Extrapolated: -530.502000 Dipole-layer corrected work functions: 5.681778, 7.056192 eV Fermi level: -6.36899 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.45584 0.46963 0 339 -6.41696 0.41180 0 340 -6.35531 0.31058 0 341 -6.33572 0.27840 1 338 -6.43792 0.44388 1 339 -6.38880 0.36626 1 340 -6.35152 0.30430 1 341 -6.33706 0.28057 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00105 0.00717 -0.31072 1 O -0.00136 -0.00809 0.46870 2 O -0.45594 -0.00571 -0.66399 3 O 0.45589 -0.00602 -0.66405 4 O -0.01108 -0.02892 -0.08117 5 O -0.01259 0.02091 0.32188 6 O 0.00857 0.00075 -0.08820 7 O -0.01101 0.00467 -0.08783 8 O -0.05529 -0.00614 0.09740 9 O 0.06480 -0.02357 -0.05969 10 O -0.00645 -0.01791 0.00835 11 O 0.01582 -0.01049 -0.03316 12 O 0.06536 0.05583 -0.14082 13 O -0.00958 -0.07679 -0.17418 14 O -0.00110 0.00319 -0.33447 15 O -0.00390 0.03032 0.39423 16 O -0.45424 -0.00028 -0.65704 17 O 0.45553 -0.00020 -0.65760 18 O -0.00959 0.00425 -0.07616 19 O -0.00957 -0.05328 0.32976 20 O -0.03668 -0.01125 -0.02188 21 O 0.03660 -0.01317 -0.02185 22 O 0.06388 0.05457 0.01519 23 O -0.00206 -0.06632 0.50600 24 O 0.03061 0.05411 -0.02709 25 O -0.03505 0.06433 -0.06130 26 O 0.02797 0.02380 0.30025 27 O -0.02268 0.16642 -0.03899 28 O -0.05410 0.11924 -0.03546 29 O -0.00093 -0.00701 -0.31250 30 O -0.00117 -0.01018 0.45249 31 O -0.45572 0.00558 -0.65958 32 O 0.45485 0.00601 -0.66031 33 O 0.00723 0.14129 0.05026 34 O -0.00784 0.03765 0.38911 35 O 0.00281 0.01342 -0.05076 36 O -0.00404 0.01336 -0.05694 37 O 0.01197 0.01044 0.00772 38 O -0.02901 0.00353 0.03552 39 O 0.01796 0.04176 0.03792 40 O 0.00205 0.02412 0.00628 41 O 0.00428 -0.05683 -0.00329 42 O 0.04293 -0.05375 0.04324 43 O -0.05214 0.12199 0.15633 44 O -0.00037 -0.00705 1.43897 45 O 0.00002 -0.00565 1.42799 46 O 0.00015 0.00896 1.41458 47 Ru -0.00100 0.00776 1.63342 48 Ru 0.00070 0.02330 -2.41482 49 Ru 0.00863 0.04800 -0.08634 50 Ru 0.00895 0.02949 -0.37815 51 Ru 0.00257 0.00764 0.07657 52 Ru 0.01048 0.03038 0.07617 53 Ru -0.03846 -0.21563 0.04882 54 Ru -0.00807 0.14496 0.10669 55 Ru -0.00024 -0.00128 1.65028 56 Ru -0.00042 0.01059 -2.37008 57 Ru 0.01153 -0.13476 0.05873 58 Ru 0.00546 0.03748 -0.35724 59 Ru 0.00273 0.04621 0.01293 60 Ru -0.00431 0.00032 0.23648 61 Ru -0.12765 0.06495 -0.03268 62 Ru -0.01527 -0.09993 -0.03540 63 Ru -0.00083 -0.00642 1.63465 64 Ru 0.00090 -0.03910 -2.40976 65 Ru -0.00041 0.09374 -0.15135 66 Ru 0.01017 -0.07161 -0.35196 67 Ru 0.00970 0.03770 -0.01260 68 Ru 0.01827 -0.03423 0.13770 69 Ru -0.01266 -0.08063 0.06607 70 O -0.06554 -0.02629 0.11642 71 O 0.06453 0.03371 0.10597 72 O -0.07513 -0.23543 0.12829 73 Ti -0.02542 -0.01600 0.19931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197923 -0.004409 20.132784 ( 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 0.011001 -0.006502 23.373799 ( 0.0000, 0.0000, 0.0000) 9 O 3.204368 0.015024 22.738075 ( 0.0000, 0.0000, 0.0000) 10 O 1.239920 1.553571 21.407031 ( 0.0000, 0.0000, 0.0000) 11 O 5.151193 1.547547 21.411735 ( 0.0000, 0.0000, 0.0000) 12 O 0.027936 0.039025 25.785624 ( 0.0000, 0.0000, 0.0000) 13 O 4.435374 1.587444 24.655467 ( 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 3.200676 3.096571 20.130999 ( 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 -0.005319 3.136459 23.373419 ( 0.0000, 0.0000, 0.0000) 23 O 3.211366 3.127278 22.557118 ( 0.0000, 0.0000, 0.0000) 24 O 1.235723 4.670453 21.396832 ( 0.0000, 0.0000, 0.0000) 25 O 5.160621 4.673849 21.393981 ( 0.0000, 0.0000, 0.0000) 26 O 0.024287 3.105947 25.911343 ( 0.0000, 0.0000, 0.0000) 27 O 4.484561 4.599536 24.679717 ( 0.0000, 0.0000, 0.0000) 28 O 1.988595 4.606832 24.656892 ( 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 3.195991 6.250407 20.139266 ( 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 0.000847 6.254606 23.379531 ( 0.0000, 0.0000, 0.0000) 38 O 3.210004 6.221972 22.564229 ( 0.0000, 0.0000, 0.0000) 39 O 1.240208 7.779300 21.399150 ( 0.0000, 0.0000, 0.0000) 40 O 5.154436 7.780634 21.405581 ( 0.0000, 0.0000, 0.0000) 41 O 0.023502 6.229106 25.758707 ( 0.0000, 0.0000, 0.0000) 42 O 4.446695 7.807320 24.702644 ( 0.0000, 0.0000, 0.0000) 43 O 1.997137 7.761554 24.628338 ( 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 -0.000975 0.000925 21.419172 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194398 1.509788 21.400241 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211262 -0.017199 24.847330 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025753 1.611258 24.716106 ( 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 -0.003282 3.110625 21.417492 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198293 4.707026 21.355111 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.237173 3.131287 24.436209 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.042651 4.629254 24.745776 ( 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 -0.002018 6.226234 21.441181 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194560 7.792635 21.432334 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.031970 7.818704 24.695498 ( 0.0000, 0.0000, 0.0000) 70 O 3.240695 6.178965 26.709935 ( 0.0000, 0.0000, 0.0000) 71 O 3.084268 0.087836 26.531393 ( 0.0000, 0.0000, 0.0000) 72 O 1.990791 1.609660 24.572367 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.250663 6.199177 25.068284 ( 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 05:01:27 -1.92 +inf -532.506395 4 1 iter: 2 05:02:28 -1.05 -1.92 -706.776656 35 1 iter: 3 05:03:29 -1.46 -1.04 -542.401365 37 1 iter: 4 05:04:29 -1.51 -1.61 -530.719170 4 1 iter: 5 05:05:30 -2.26 -2.44 -530.644403 3 1 iter: 6 05:06:31 -2.81 -2.59 -530.578501 3 1 iter: 7 05:07:31 -2.95 -2.88 -530.555806 3 1 iter: 8 05:08:32 -3.50 -2.86 -530.546724 3 1 iter: 9 05:09:33 -3.58 -3.08 -530.597006 3 1 iter: 10 05:10:33 -3.85 -2.73 -530.543277 2 1 iter: 11 05:11:33 -4.04 -3.19 -530.545481 2 1 iter: 12 05:12:34 -4.26 -3.13 -530.540890 3 1 iter: 13 05:13:34 -4.37 -3.27 -530.533596 3 1 iter: 14 05:14:35 -4.62 -3.45 -530.532737 3 1 iter: 15 05:15:36 -4.85 -3.56 -530.538809 2 1 iter: 16 05:16:36 -4.81 -3.32 -530.531748 2 1 iter: 17 05:17:37 -5.13 -3.75 -530.531685 2 1 iter: 18 05:18:38 -5.45 -3.72 -530.532197 2 1 iter: 19 05:19:38 -5.80 -3.89 -530.531964 2 1 iter: 20 05:20:39 -5.76 -3.93 -530.532109 2 1 iter: 21 05:21:40 -5.51 -3.84 -530.533683 2 1 iter: 22 05:22:40 -6.13 -4.06 -530.532994 2 1 iter: 23 05:23:41 -6.17 -4.26 -530.532715 2 1 iter: 24 05:24:42 -6.31 -4.33 -530.533539 2 1 iter: 25 05:25:43 -6.72 -4.19 -530.533310 2 1 iter: 26 05:26:43 -7.04 -4.27 -530.533369 2 1 iter: 27 05:27:44 -6.81 -4.35 -530.533332 2 1 iter: 28 05:28:45 -6.51 -4.39 -530.533217 2 1 iter: 29 05:29:46 -6.62 -4.48 -530.532749 2 1 iter: 30 05:30:47 -7.15 -4.37 -530.533154 2 1 iter: 31 05:31:48 -7.55 -4.66 -530.532942 2 1 Converged after 31 iterations. Dipole moment: (-68.347185, -56.483164, -0.458137) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.057758 Potential: -581.315179 External: +0.000000 XC: -391.030900 Entropy (-ST): -1.806854 Local: +23.658806 -------------------------- Free energy: -531.436369 Extrapolated: -530.532942 Dipole-layer corrected work functions: 5.681928, 7.071877 eV Fermi level: -6.37690 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46528 0.47173 0 339 -6.42534 0.41252 0 340 -6.37507 0.33028 0 341 -6.34617 0.28252 1 338 -6.44691 0.44546 1 339 -6.39791 0.36822 1 340 -6.35749 0.30107 1 341 -6.35075 0.28999 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00098 0.00893 -0.31258 1 O -0.00154 -0.00529 0.45827 2 O -0.45543 -0.00570 -0.66335 3 O 0.45546 -0.00599 -0.66338 4 O -0.01323 0.04211 0.06416 5 O -0.00581 0.01977 0.33251 6 O 0.01470 0.00024 -0.09791 7 O -0.01690 0.00329 -0.09584 8 O -0.01543 -0.01941 0.01589 9 O 0.04536 -0.04049 -0.11757 10 O 0.00049 -0.00301 0.01533 11 O 0.00538 0.01684 -0.00116 12 O 0.03632 -0.01676 -0.11929 13 O 0.07122 -0.08052 -0.06310 14 O -0.00120 0.00318 -0.33347 15 O -0.00403 0.03038 0.38419 16 O -0.45376 -0.00044 -0.65600 17 O 0.45497 -0.00038 -0.65653 18 O -0.00648 0.05579 0.10133 19 O -0.00432 -0.05182 0.34470 20 O -0.03542 -0.00770 -0.02356 21 O 0.03486 -0.00938 -0.02302 22 O 0.08140 -0.00306 -0.04879 23 O -0.01320 -0.01103 0.38411 24 O 0.01430 0.04224 -0.00277 25 O -0.05642 0.02658 -0.01499 26 O 0.02619 0.06968 0.26584 27 O 0.16754 -0.03144 -0.03854 28 O -0.24083 -0.02506 0.02718 29 O -0.00082 -0.00679 -0.31140 30 O -0.00159 -0.00777 0.44800 31 O -0.45531 0.00557 -0.65873 32 O 0.45468 0.00596 -0.65944 33 O -0.00129 -0.03899 0.23057 34 O -0.00104 0.05029 0.39130 35 O 0.01398 0.01437 -0.07290 36 O -0.01574 0.01512 -0.07821 37 O 0.02531 0.03062 -0.01430 38 O -0.01167 0.01139 -0.13019 39 O 0.00446 0.04468 0.06666 40 O 0.00568 0.03122 0.04261 41 O 0.02901 -0.09189 0.04649 42 O 0.13593 0.05193 0.03071 43 O -0.11428 0.13997 0.14204 44 O -0.00055 -0.00756 1.44203 45 O -0.00027 -0.00619 1.42750 46 O 0.00015 0.00967 1.41546 47 Ru -0.00090 0.00815 1.63550 48 Ru 0.00106 0.02492 -2.41884 49 Ru 0.00867 0.02884 -0.14428 50 Ru 0.00710 0.02677 -0.36568 51 Ru 0.00046 0.02079 0.08398 52 Ru 0.02634 0.04003 0.16810 53 Ru -0.09372 -0.31614 0.04331 54 Ru 0.05491 0.13541 0.01413 55 Ru -0.00012 -0.00137 1.65082 56 Ru -0.00014 0.00901 -2.37513 57 Ru 0.01211 -0.14084 -0.00003 58 Ru 0.00516 0.03888 -0.34905 59 Ru 0.00564 0.02933 -0.05051 60 Ru 0.00365 -0.02360 0.32164 61 Ru -0.20871 0.14682 -0.20123 62 Ru -0.06367 -0.07633 0.00300 63 Ru -0.00077 -0.00644 1.63538 64 Ru 0.00079 -0.04141 -2.41550 65 Ru 0.00192 0.11216 -0.19355 66 Ru 0.00966 -0.07279 -0.33764 67 Ru 0.02294 0.03119 -0.06653 68 Ru 0.02300 -0.03678 0.13355 69 Ru -0.00824 -0.03444 0.05597 70 O -0.03217 -0.02053 0.11610 71 O 0.07094 0.08680 0.05089 72 O -0.07476 -0.07554 0.17462 73 Ti -0.04156 -0.00950 0.16282 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197627 -0.005103 20.131795 ( 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 0.010049 -0.006688 23.376977 ( 0.0000, 0.0000, 0.0000) 9 O 3.206321 0.014067 22.736450 ( 0.0000, 0.0000, 0.0000) 10 O 1.239842 1.553095 21.407511 ( 0.0000, 0.0000, 0.0000) 11 O 5.151760 1.547422 21.410735 ( 0.0000, 0.0000, 0.0000) 12 O 0.030500 0.041349 25.781342 ( 0.0000, 0.0000, 0.0000) 13 O 4.435158 1.585079 24.649035 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200261 3.097304 20.130676 ( 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 -0.002720 3.137680 23.373777 ( 0.0000, 0.0000, 0.0000) 23 O 3.211162 3.124406 22.570943 ( 0.0000, 0.0000, 0.0000) 24 O 1.236730 4.672269 21.395917 ( 0.0000, 0.0000, 0.0000) 25 O 5.159162 4.675845 21.391766 ( 0.0000, 0.0000, 0.0000) 26 O 0.025395 3.106365 25.921347 ( 0.0000, 0.0000, 0.0000) 27 O 4.482998 4.604620 24.676898 ( 0.0000, 0.0000, 0.0000) 28 O 1.987673 4.611406 24.655062 ( 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 3.196311 6.253275 20.141804 ( 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 0.001382 6.255290 23.379989 ( 0.0000, 0.0000, 0.0000) 38 O 3.209267 6.222311 22.567660 ( 0.0000, 0.0000, 0.0000) 39 O 1.240795 7.780812 21.400685 ( 0.0000, 0.0000, 0.0000) 40 O 5.154435 7.781478 21.406007 ( 0.0000, 0.0000, 0.0000) 41 O 0.023831 6.226804 25.758787 ( 0.0000, 0.0000, 0.0000) 42 O 4.447417 7.804725 24.704269 ( 0.0000, 0.0000, 0.0000) 43 O 1.996315 7.763855 24.634048 ( 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 -0.000857 0.001374 21.421690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194644 1.510762 21.401986 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210436 -0.021848 24.849736 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024466 1.616682 24.720123 ( 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 -0.003108 3.112071 21.417484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198075 4.706851 21.361286 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.233529 3.131293 24.442172 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.041638 4.625834 24.744655 ( 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 -0.001708 6.227433 21.440443 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195116 7.792146 21.436235 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.031095 7.816028 24.696767 ( 0.0000, 0.0000, 0.0000) 70 O 3.238741 6.178203 26.715079 ( 0.0000, 0.0000, 0.0000) 71 O 3.085912 0.089755 26.532860 ( 0.0000, 0.0000, 0.0000) 72 O 1.988995 1.601937 24.576977 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.249275 6.198686 25.072083 ( 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 05:34:00 -2.56 +inf -530.625547 3 1 iter: 2 05:35:01 -2.48 -2.63 -539.019316 3 1 iter: 3 05:36:02 -2.65 -1.66 -530.563140 3 1 iter: 4 05:37:03 -3.61 -3.06 -530.561427 3 1 iter: 5 05:38:04 -4.00 -3.27 -530.554281 3 1 iter: 6 05:39:05 -4.50 -3.39 -530.553690 3 1 iter: 7 05:40:05 -4.94 -3.40 -530.555185 2 1 iter: 8 05:41:06 -5.09 -3.53 -530.556395 3 1 iter: 9 05:42:08 -5.44 -3.45 -530.552726 2 1 iter: 10 05:43:09 -5.62 -3.70 -530.553075 2 1 iter: 11 05:44:09 -5.52 -3.79 -530.554105 2 1 iter: 12 05:45:10 -5.47 -3.63 -530.551817 2 1 iter: 13 05:46:11 -5.66 -3.73 -530.550947 3 1 iter: 14 05:47:12 -6.30 -3.73 -530.551505 2 1 iter: 15 05:48:13 -6.36 -3.91 -530.551682 2 1 iter: 16 05:49:13 -6.46 -4.15 -530.551529 2 1 iter: 17 05:50:14 -6.65 -3.95 -530.552044 2 1 iter: 18 05:51:15 -7.29 -4.38 -530.551968 2 1 iter: 19 05:52:15 -7.10 -4.34 -530.551810 2 1 iter: 20 05:53:16 -6.83 -4.31 -530.552206 2 1 iter: 21 05:54:17 -6.61 -4.45 -530.552435 2 1 iter: 22 05:55:18 -7.00 -4.62 -530.552277 2 1 iter: 23 05:56:19 -7.29 -4.99 -530.552338 2 1 iter: 24 05:57:20 -7.66 -4.88 -530.552376 2 1 Converged after 24 iterations. Dipole moment: (-68.567561, -56.306955, -0.459316) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +418.129665 Potential: -580.560776 External: +0.000000 XC: -390.876017 Entropy (-ST): -1.800723 Local: +23.655113 -------------------------- Free energy: -531.452737 Extrapolated: -530.552376 Dipole-layer corrected work functions: 5.681909, 7.075435 eV Fermi level: -6.37867 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46585 0.47007 0 339 -6.42891 0.41534 0 340 -6.38259 0.33987 0 341 -6.34839 0.28324 1 338 -6.44946 0.44662 1 339 -6.40082 0.37009 1 340 -6.35878 0.30029 1 341 -6.35422 0.29279 No gap Forces in eV/Ang: 0 O -0.00102 0.00969 -0.31335 1 O -0.00125 -0.00524 0.45761 2 O -0.45511 -0.00549 -0.66336 3 O 0.45524 -0.00577 -0.66334 4 O -0.01036 0.06852 0.12026 5 O -0.00431 0.01901 0.34566 6 O 0.01517 0.00129 -0.09963 7 O -0.01738 0.00398 -0.09806 8 O -0.01573 -0.02941 -0.01294 9 O 0.03436 -0.04744 -0.09975 10 O 0.00497 0.00711 0.02650 11 O 0.00187 0.02871 0.01805 12 O 0.01381 -0.05224 -0.07239 13 O 0.06403 -0.03413 0.00913 14 O -0.00116 0.00374 -0.33371 15 O -0.00387 0.02983 0.38668 16 O -0.45365 -0.00055 -0.65600 17 O 0.45477 -0.00054 -0.65645 18 O -0.00762 0.06312 0.15793 19 O -0.00437 -0.04691 0.34781 20 O -0.03615 -0.00569 -0.02433 21 O 0.03526 -0.00680 -0.02361 22 O 0.06565 -0.03062 -0.07065 23 O -0.01759 0.01527 0.13889 24 O 0.00137 0.02888 0.01433 25 O -0.03340 0.00862 0.01329 26 O 0.02777 0.07647 0.30757 27 O 0.16686 -0.11255 -0.01755 28 O -0.26295 -0.06666 0.05065 29 O -0.00088 -0.00628 -0.31239 30 O -0.00177 -0.00567 0.45327 31 O -0.45516 0.00544 -0.65855 32 O 0.45480 0.00584 -0.65923 33 O -0.00528 -0.11496 0.23012 34 O 0.00055 0.05777 0.38731 35 O 0.01421 0.01309 -0.07645 36 O -0.01599 0.01353 -0.08162 37 O 0.02891 0.04729 -0.01400 38 O 0.00340 0.01721 -0.13904 39 O -0.00412 0.03756 0.07387 40 O 0.01019 0.02751 0.05166 41 O 0.02963 -0.10321 0.05308 42 O 0.10970 0.04051 0.04672 43 O -0.10020 0.08318 0.11505 44 O -0.00049 -0.00825 1.44293 45 O -0.00043 -0.00535 1.42822 46 O 0.00019 0.00925 1.41694 47 Ru -0.00086 0.00825 1.63414 48 Ru 0.00103 0.02372 -2.41923 49 Ru 0.00717 0.02536 -0.13362 50 Ru 0.00698 0.01961 -0.35940 51 Ru 0.00036 0.02811 0.06914 52 Ru 0.02949 0.03227 0.16214 53 Ru -0.07424 -0.23165 0.01967 54 Ru 0.04600 0.11306 -0.01018 55 Ru -0.00017 -0.00145 1.64900 56 Ru -0.00004 0.00815 -2.37690 57 Ru 0.01197 -0.13510 0.01519 58 Ru 0.00525 0.03627 -0.34758 59 Ru 0.00780 0.01654 -0.07816 60 Ru 0.00551 -0.03535 0.25552 61 Ru -0.15957 0.09676 -0.14879 62 Ru -0.08324 -0.05416 0.03764 63 Ru -0.00078 -0.00631 1.63397 64 Ru 0.00048 -0.04011 -2.41516 65 Ru 0.00313 0.11005 -0.15281 66 Ru 0.00913 -0.06591 -0.33192 67 Ru 0.01963 0.02023 -0.06973 68 Ru 0.02066 -0.01739 0.08292 69 Ru -0.01016 0.00504 0.02920 70 O -0.02278 -0.01966 0.05198 71 O 0.09573 0.08115 0.07009 72 O -0.03720 0.00660 0.16038 73 Ti -0.04694 -0.00873 0.19494 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197083 -0.005004 20.131931 ( 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 0.006302 -0.008877 23.382573 ( 0.0000, 0.0000, 0.0000) 9 O 3.211251 0.010686 22.732694 ( 0.0000, 0.0000, 0.0000) 10 O 1.239771 1.552435 21.409786 ( 0.0000, 0.0000, 0.0000) 11 O 5.152978 1.547707 21.409140 ( 0.0000, 0.0000, 0.0000) 12 O 0.032659 0.045602 25.772357 ( 0.0000, 0.0000, 0.0000) 13 O 4.434477 1.581559 24.638976 ( 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 3.199524 3.099581 20.132744 ( 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 0.001255 3.140902 23.372838 ( 0.0000, 0.0000, 0.0000) 23 O 3.211203 3.120704 22.591275 ( 0.0000, 0.0000, 0.0000) 24 O 1.238553 4.676386 21.394293 ( 0.0000, 0.0000, 0.0000) 25 O 5.156585 4.680363 21.386949 ( 0.0000, 0.0000, 0.0000) 26 O 0.024946 3.108533 25.951207 ( 0.0000, 0.0000, 0.0000) 27 O 4.482768 4.610780 24.673496 ( 0.0000, 0.0000, 0.0000) 28 O 1.981341 4.617206 24.653561 ( 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 3.196567 6.256664 20.149639 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002735 6.258871 23.381131 ( 0.0000, 0.0000, 0.0000) 38 O 3.208640 6.223562 22.569034 ( 0.0000, 0.0000, 0.0000) 39 O 1.241867 7.784600 21.404914 ( 0.0000, 0.0000, 0.0000) 40 O 5.155020 7.783481 21.407137 ( 0.0000, 0.0000, 0.0000) 41 O 0.025620 6.220502 25.758420 ( 0.0000, 0.0000, 0.0000) 42 O 4.449489 7.799616 24.711820 ( 0.0000, 0.0000, 0.0000) 43 O 1.993740 7.768534 24.647418 ( 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 -0.000652 0.002777 21.427433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195986 1.511963 21.406572 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207352 -0.033045 24.857190 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021658 1.631161 24.727561 ( 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 -0.002667 3.115251 21.415280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198123 4.706613 21.373298 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224810 3.131891 24.445464 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.038116 4.617145 24.745701 ( 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 -0.000576 6.230252 21.438436 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196838 7.792235 21.443662 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028929 7.812959 24.699639 ( 0.0000, 0.0000, 0.0000) 70 O 3.234187 6.175453 26.731228 ( 0.0000, 0.0000, 0.0000) 71 O 3.096677 0.089169 26.541000 ( 0.0000, 0.0000, 0.0000) 72 O 1.985606 1.588153 24.587501 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.246806 6.196945 25.089393 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:59:31 -1.84 +inf -532.213740 3 1 iter: 2 06:00:32 -1.17 -1.98 -675.965802 36 1 iter: 3 06:01:33 -1.56 -1.09 -541.424776 36 1 iter: 4 06:02:34 -1.60 -1.63 -530.846032 3 1 iter: 5 06:03:35 -2.45 -2.36 -530.670648 3 1 iter: 6 06:04:36 -2.99 -2.64 -530.620057 3 1 iter: 7 06:05:37 -3.17 -2.93 -530.606949 3 1 iter: 8 06:06:38 -3.72 -2.90 -530.598892 3 1 iter: 9 06:07:39 -3.78 -3.08 -530.633954 3 1 iter: 10 06:08:40 -4.12 -2.78 -530.594326 2 1 iter: 11 06:09:41 -4.24 -3.21 -530.597508 2 1 iter: 12 06:10:42 -4.37 -3.12 -530.592247 3 1 iter: 13 06:11:43 -4.47 -3.28 -530.586398 3 1 iter: 14 06:12:44 -4.75 -3.45 -530.585776 3 1 iter: 15 06:13:44 -4.98 -3.50 -530.590411 2 1 iter: 16 06:14:45 -4.91 -3.34 -530.585061 2 1 iter: 17 06:15:46 -5.10 -3.77 -530.584865 2 1 iter: 18 06:16:46 -5.40 -3.73 -530.585198 2 1 iter: 19 06:17:47 -5.88 -3.86 -530.585007 2 1 iter: 20 06:18:48 -6.00 -3.92 -530.585109 2 1 iter: 21 06:19:49 -5.94 -3.72 -530.586538 2 1 iter: 22 06:20:50 -6.22 -3.98 -530.585678 2 1 iter: 23 06:21:51 -6.18 -4.26 -530.585484 2 1 iter: 24 06:22:52 -6.26 -4.20 -530.585953 2 1 iter: 25 06:23:53 -6.39 -4.37 -530.585941 2 1 iter: 26 06:24:53 -6.77 -4.34 -530.585904 2 1 iter: 27 06:25:54 -6.98 -4.52 -530.586098 2 1 iter: 28 06:26:55 -6.79 -4.44 -530.586045 2 1 iter: 29 06:27:56 -7.12 -4.43 -530.585610 2 1 iter: 30 06:28:57 -7.14 -4.36 -530.585979 2 1 iter: 31 06:29:58 -7.51 -4.79 -530.585911 2 1 Converged after 31 iterations. Dipole moment: (-68.566437, -55.481419, -0.463014) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.232362 Potential: -579.018993 External: +0.000000 XC: -390.555286 Entropy (-ST): -1.780698 Local: +23.646354 -------------------------- Free energy: -531.476260 Extrapolated: -530.585911 Dipole-layer corrected work functions: 5.682416, 7.087162 eV Fermi level: -6.38479 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47047 0.46799 0 339 -6.43978 0.42274 0 340 -6.40667 0.36965 0 341 -6.35431 0.28292 1 338 -6.45559 0.44663 1 339 -6.40817 0.37213 1 340 -6.36508 0.30060 1 341 -6.36011 0.29240 No gap Forces in eV/Ang: 0 O -0.00099 0.01158 -0.31398 1 O -0.00051 -0.00518 0.46456 2 O -0.45497 -0.00492 -0.66350 3 O 0.45520 -0.00518 -0.66343 4 O -0.00378 0.08909 0.16515 5 O -0.00008 0.02121 0.37515 6 O 0.01444 0.00523 -0.09980 7 O -0.01649 0.00725 -0.09897 8 O -0.00718 -0.00988 -0.04942 9 O 0.00070 -0.04259 -0.01170 10 O 0.02283 0.02726 0.03740 11 O 0.00081 0.05050 0.04753 12 O -0.02007 -0.04725 0.01516 13 O 0.00489 0.02844 0.07734 14 O -0.00102 0.00506 -0.33463 15 O -0.00334 0.02911 0.39722 16 O -0.45374 -0.00090 -0.65620 17 O 0.45474 -0.00092 -0.65649 18 O -0.01131 0.05129 0.20043 19 O -0.00286 -0.03834 0.34367 20 O -0.03977 -0.00177 -0.02309 21 O 0.03828 -0.00237 -0.02220 22 O 0.04563 -0.09172 -0.08757 23 O -0.04078 0.05950 -0.25534 24 O -0.02078 -0.00383 0.04243 25 O 0.03217 -0.03254 0.07928 26 O 0.03674 0.07310 0.20194 27 O 0.05852 -0.19857 0.01223 28 O -0.18938 -0.11416 0.06961 29 O -0.00098 -0.00486 -0.31333 30 O -0.00170 -0.00224 0.46915 31 O -0.45535 0.00518 -0.65834 32 O 0.45540 0.00556 -0.65891 33 O -0.00742 -0.17666 0.16436 34 O 0.00583 0.07433 0.37815 35 O 0.01170 0.00912 -0.07630 36 O -0.01341 0.00934 -0.08117 37 O 0.03282 0.04895 -0.00671 38 O 0.00491 0.02849 -0.06098 39 O -0.00979 0.00605 0.07361 40 O 0.01701 0.01407 0.05578 41 O 0.03013 -0.09695 0.08362 42 O 0.01809 -0.01706 0.06498 43 O -0.02747 -0.03519 0.14484 44 O -0.00042 -0.00937 1.44247 45 O -0.00066 -0.00367 1.42737 46 O 0.00024 0.00810 1.41675 47 Ru -0.00071 0.00856 1.63368 48 Ru 0.00097 0.02162 -2.41822 49 Ru 0.00333 0.02400 -0.10869 50 Ru 0.00646 0.00001 -0.35071 51 Ru 0.00338 0.03449 0.02676 52 Ru 0.02395 0.01965 0.10942 53 Ru 0.00227 0.00425 0.03736 54 Ru 0.01252 0.07282 -0.00872 55 Ru -0.00018 -0.00166 1.64776 56 Ru -0.00005 0.00752 -2.37688 57 Ru 0.01071 -0.12465 0.05901 58 Ru 0.00509 0.03495 -0.34892 59 Ru 0.01400 -0.00642 -0.11071 60 Ru 0.00445 -0.04217 0.08003 61 Ru -0.03427 -0.03113 0.08107 62 Ru -0.10263 -0.04979 0.09484 63 Ru -0.00068 -0.00600 1.63346 64 Ru 0.00002 -0.03865 -2.41248 65 Ru 0.00384 0.10274 -0.06746 66 Ru 0.00772 -0.05171 -0.32317 67 Ru 0.01003 0.00740 -0.05595 68 Ru 0.01220 0.01067 -0.02428 69 Ru -0.02325 0.03871 -0.05509 70 O -0.04292 -0.05113 0.05505 71 O 0.11321 0.08664 0.02287 72 O 0.03972 0.20359 0.08666 73 Ti -0.06981 -0.00367 0.11176 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.196840 -0.003407 20.134491 ( 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 0.004101 -0.010312 23.383851 ( 0.0000, 0.0000, 0.0000) 9 O 3.213474 0.008392 22.731119 ( 0.0000, 0.0000, 0.0000) 10 O 1.240114 1.552640 21.411548 ( 0.0000, 0.0000, 0.0000) 11 O 5.153511 1.548653 21.409244 ( 0.0000, 0.0000, 0.0000) 12 O 0.032064 0.046826 25.768852 ( 0.0000, 0.0000, 0.0000) 13 O 4.434011 1.580793 24.636913 ( 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 3.199140 3.101255 20.136673 ( 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 0.002938 3.141241 23.370835 ( 0.0000, 0.0000, 0.0000) 23 O 3.210781 3.120924 22.594112 ( 0.0000, 0.0000, 0.0000) 24 O 1.238929 4.678060 21.394266 ( 0.0000, 0.0000, 0.0000) 25 O 5.156237 4.681832 21.386051 ( 0.0000, 0.0000, 0.0000) 26 O 0.024161 3.110788 25.967630 ( 0.0000, 0.0000, 0.0000) 27 O 4.484308 4.609363 24.673299 ( 0.0000, 0.0000, 0.0000) 28 O 1.975170 4.616632 24.654682 ( 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 3.196445 6.255343 20.155597 ( 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 0.003758 6.261501 23.381554 ( 0.0000, 0.0000, 0.0000) 38 O 3.208600 6.224604 22.566785 ( 0.0000, 0.0000, 0.0000) 39 O 1.242178 7.786312 21.407823 ( 0.0000, 0.0000, 0.0000) 40 O 5.155679 7.784517 21.408314 ( 0.0000, 0.0000, 0.0000) 41 O 0.027144 6.216398 25.759271 ( 0.0000, 0.0000, 0.0000) 42 O 4.450748 7.797522 24.717091 ( 0.0000, 0.0000, 0.0000) 43 O 1.992142 7.770128 24.655609 ( 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 -0.000532 0.003881 21.430180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197092 1.512420 21.410074 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205718 -0.038056 24.861970 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020768 1.639045 24.730206 ( 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 -0.002284 3.116515 21.412304 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198373 4.706122 21.378826 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.220406 3.132147 24.443945 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.035013 4.612216 24.748528 ( 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 0.000190 6.231656 21.436834 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197881 7.792678 21.446105 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.027640 7.812926 24.700084 ( 0.0000, 0.0000, 0.0000) 70 O 3.231431 6.173049 26.741233 ( 0.0000, 0.0000, 0.0000) 71 O 3.104984 0.088386 26.545886 ( 0.0000, 0.0000, 0.0000) 72 O 1.984778 1.586500 24.592887 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.245034 6.195974 25.100456 ( 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 06:32:09 -2.40 +inf -531.027346 3 1 iter: 2 06:33:10 -1.78 -2.28 -574.661397 4 1 iter: 3 06:34:11 -2.04 -1.32 -531.865123 3 1 iter: 4 06:35:12 -2.43 -2.11 -530.639207 3 1 iter: 5 06:36:13 -3.10 -2.84 -530.615903 3 1 iter: 6 06:37:14 -3.72 -3.08 -530.610536 3 1 iter: 7 06:38:14 -4.16 -3.19 -530.607799 2 1 iter: 8 06:39:15 -4.48 -3.26 -530.643419 3 1 iter: 9 06:40:15 -4.94 -2.84 -530.614335 3 1 iter: 10 06:41:16 -4.85 -3.17 -530.608271 3 1 iter: 11 06:42:17 -4.97 -3.39 -530.610379 3 1 iter: 12 06:43:18 -5.12 -3.27 -530.606972 3 1 iter: 13 06:44:19 -5.29 -3.51 -530.603857 3 1 iter: 14 06:45:19 -5.67 -3.85 -530.604768 2 1 iter: 15 06:46:20 -5.53 -3.83 -530.603631 2 1 iter: 16 06:47:21 -5.81 -3.97 -530.603512 2 1 iter: 17 06:48:22 -6.18 -3.80 -530.603774 2 1 iter: 18 06:49:23 -6.38 -4.12 -530.604480 3 1 iter: 19 06:50:24 -6.56 -4.13 -530.603701 2 1 iter: 20 06:51:24 -6.76 -4.10 -530.603858 2 1 iter: 21 06:52:25 -6.75 -4.26 -530.604105 2 1 iter: 22 06:53:26 -6.95 -4.56 -530.603939 2 1 iter: 23 06:54:27 -7.09 -4.53 -530.603956 2 1 iter: 24 06:55:29 -7.43 -4.67 -530.604083 2 1 Converged after 24 iterations. Dipole moment: (-68.444231, -55.087047, -0.465044) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.362196 Potential: -578.314863 External: +0.000000 XC: -390.411029 Entropy (-ST): -1.769445 Local: +23.644335 -------------------------- Free energy: -531.488806 Extrapolated: -530.604083 Dipole-layer corrected work functions: 5.682556, 7.093461 eV Fermi level: -6.38801 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47339 0.46758 0 339 -6.44669 0.42843 0 340 -6.41708 0.38144 0 341 -6.35729 0.28253 1 338 -6.45788 0.44528 1 339 -6.41098 0.37145 1 340 -6.36855 0.30101 1 341 -6.36171 0.28975 No gap Forces in eV/Ang: 0 O -0.00094 0.01233 -0.31022 1 O -0.00008 -0.00549 0.47079 2 O -0.45569 -0.00465 -0.66354 3 O 0.45590 -0.00490 -0.66345 4 O 0.00143 0.06789 0.11938 5 O 0.00189 0.02431 0.39197 6 O 0.01186 0.00821 -0.09641 7 O -0.01383 0.00995 -0.09616 8 O 0.01283 0.02360 -0.03211 9 O -0.02441 -0.01899 0.06981 10 O 0.03403 0.03112 0.03468 11 O 0.00197 0.05217 0.05217 12 O -0.01844 0.00085 0.02598 13 O -0.02701 0.04569 0.08160 14 O -0.00092 0.00576 -0.33203 15 O -0.00285 0.02920 0.40305 16 O -0.45457 -0.00110 -0.65631 17 O 0.45553 -0.00113 -0.65651 18 O -0.01261 0.02229 0.14123 19 O -0.00191 -0.03525 0.32735 20 O -0.04310 -0.00056 -0.02036 21 O 0.04142 -0.00113 -0.01981 22 O 0.03570 -0.09690 -0.07085 23 O -0.03809 0.06060 -0.28251 24 O -0.02647 -0.01597 0.04673 25 O 0.05679 -0.04070 0.09618 26 O -0.01435 0.04556 0.11626 27 O -0.05757 -0.19092 0.01534 28 O -0.07428 -0.10425 0.05061 29 O -0.00110 -0.00373 -0.31021 30 O -0.00133 -0.00180 0.47561 31 O -0.45625 0.00514 -0.65825 32 O 0.45639 0.00548 -0.65872 33 O -0.00595 -0.14534 0.05239 34 O 0.00851 0.08184 0.36945 35 O 0.00685 0.00655 -0.06938 36 O -0.00847 0.00675 -0.07415 37 O 0.02933 0.03015 -0.00003 38 O -0.00270 0.02777 0.03901 39 O -0.00323 -0.00980 0.05816 40 O 0.01469 0.00510 0.04222 41 O 0.02374 -0.07442 0.08659 42 O -0.05255 -0.05658 0.04162 43 O -0.00259 -0.08862 0.11917 44 O -0.00035 -0.00959 1.43748 45 O -0.00068 -0.00303 1.42282 46 O 0.00024 0.00728 1.41172 47 Ru -0.00064 0.00875 1.63671 48 Ru 0.00089 0.02054 -2.41907 49 Ru 0.00128 0.02951 -0.08317 50 Ru 0.00622 -0.01240 -0.35143 51 Ru 0.00878 0.03143 -0.00266 52 Ru 0.01195 0.01783 0.06067 53 Ru 0.05665 0.13293 0.02743 54 Ru -0.01843 0.04507 0.02642 55 Ru -0.00018 -0.00183 1.65057 56 Ru -0.00022 0.00789 -2.37653 57 Ru 0.00944 -0.12011 0.10064 58 Ru 0.00473 0.03718 -0.35459 59 Ru 0.02020 -0.01459 -0.08404 60 Ru 0.00146 -0.03377 -0.01582 61 Ru 0.03074 -0.07560 0.18921 62 Ru -0.08653 -0.04757 0.10434 63 Ru -0.00058 -0.00581 1.63674 64 Ru -0.00011 -0.03805 -2.41208 65 Ru 0.00289 0.09585 -0.01671 66 Ru 0.00678 -0.04485 -0.32224 67 Ru 0.00441 0.00137 -0.01929 68 Ru 0.00394 0.01698 -0.06606 69 Ru -0.02606 0.01045 -0.07672 70 O -0.04847 -0.05806 0.06040 71 O 0.07870 0.08826 -0.00398 72 O 0.04752 0.19611 0.07694 73 Ti -0.09491 -0.01989 0.08985 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.196714 -0.000623 20.138536 ( 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 0.001299 -0.011695 23.384806 ( 0.0000, 0.0000, 0.0000) 9 O 3.215602 0.005454 22.731594 ( 0.0000, 0.0000, 0.0000) 10 O 1.241185 1.553466 21.414395 ( 0.0000, 0.0000, 0.0000) 11 O 5.154201 1.550618 21.410210 ( 0.0000, 0.0000, 0.0000) 12 O 0.029632 0.049244 25.765386 ( 0.0000, 0.0000, 0.0000) 13 O 4.432466 1.581216 24.636853 ( 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 3.198585 3.103154 20.142612 ( 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 0.004438 3.140673 23.367362 ( 0.0000, 0.0000, 0.0000) 23 O 3.210048 3.122973 22.589939 ( 0.0000, 0.0000, 0.0000) 24 O 1.238821 4.679671 21.394943 ( 0.0000, 0.0000, 0.0000) 25 O 5.157259 4.682994 21.386433 ( 0.0000, 0.0000, 0.0000) 26 O 0.020963 3.114057 25.989215 ( 0.0000, 0.0000, 0.0000) 27 O 4.484438 4.603709 24.674521 ( 0.0000, 0.0000, 0.0000) 28 O 1.967704 4.613050 24.657280 ( 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 3.196093 6.251993 20.161742 ( 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 0.005269 6.265344 23.382301 ( 0.0000, 0.0000, 0.0000) 38 O 3.208645 6.226363 22.563732 ( 0.0000, 0.0000, 0.0000) 39 O 1.242610 7.788039 21.411921 ( 0.0000, 0.0000, 0.0000) 40 O 5.156804 7.785664 21.409933 ( 0.0000, 0.0000, 0.0000) 41 O 0.029565 6.210748 25.761154 ( 0.0000, 0.0000, 0.0000) 42 O 4.450648 7.794070 24.725043 ( 0.0000, 0.0000, 0.0000) 43 O 1.990363 7.770107 24.667129 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000183 0.005630 21.432965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198619 1.512648 21.414404 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204900 -0.040964 24.869020 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019138 1.649345 24.733724 ( 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 -0.001450 3.117705 21.407580 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198852 4.705627 21.382861 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216281 3.131485 24.442217 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.030256 4.605108 24.754658 ( 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 0.001253 6.233361 21.435344 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199204 7.793835 21.447199 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.025728 7.813513 24.699261 ( 0.0000, 0.0000, 0.0000) 70 O 3.227153 6.168752 26.756443 ( 0.0000, 0.0000, 0.0000) 71 O 3.118087 0.086483 26.553001 ( 0.0000, 0.0000, 0.0000) 72 O 1.984577 1.588498 24.599815 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.241652 6.194071 25.117666 ( 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 06:57:40 -2.14 +inf -531.140707 3 1 iter: 2 06:58:41 -1.73 -2.25 -578.345094 3 1 iter: 3 06:59:42 -2.02 -1.30 -532.435000 3 1 iter: 4 07:00:43 -2.21 -2.03 -530.810024 3 1 iter: 5 07:01:44 -3.05 -2.45 -530.653557 3 1 iter: 6 07:02:45 -3.76 -2.88 -530.637556 3 1 iter: 7 07:03:46 -4.04 -3.08 -530.634115 3 1 iter: 8 07:04:47 -4.39 -3.02 -530.663672 3 1 iter: 9 07:05:48 -4.77 -2.84 -530.635609 2 1 iter: 10 07:06:49 -4.76 -3.16 -530.636754 3 1 iter: 11 07:07:51 -4.77 -3.10 -530.632564 3 1 iter: 12 07:08:52 -4.97 -3.18 -530.629603 3 1 iter: 13 07:09:53 -4.99 -3.36 -530.624954 3 1 iter: 14 07:10:53 -5.43 -3.71 -530.628286 2 1 iter: 15 07:11:55 -5.08 -3.42 -530.624317 3 1 iter: 16 07:12:56 -5.51 -3.52 -530.624754 2 1 iter: 17 07:13:57 -5.58 -4.00 -530.624144 2 1 iter: 18 07:14:58 -5.95 -3.79 -530.624879 3 1 iter: 19 07:15:59 -6.31 -3.90 -530.624565 3 1 iter: 20 07:17:00 -6.57 -4.14 -530.624693 2 1 iter: 21 07:18:01 -6.12 -4.25 -530.625340 2 1 iter: 22 07:19:02 -6.68 -4.04 -530.624763 2 1 iter: 23 07:20:03 -6.85 -4.44 -530.624852 2 1 iter: 24 07:21:04 -7.26 -4.42 -530.624767 2 1 iter: 25 07:22:05 -6.97 -4.51 -530.624602 2 1 iter: 26 07:23:06 -7.23 -4.38 -530.624678 2 1 iter: 27 07:24:08 -7.64 -4.87 -530.624818 2 1 Converged after 27 iterations. Dipole moment: (-68.055272, -54.929456, -0.467820) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.188954 Potential: -577.396050 External: +0.000000 XC: -390.184396 Entropy (-ST): -1.755728 Local: +23.644537 -------------------------- Free energy: -531.502682 Extrapolated: -530.624818 Dipole-layer corrected work functions: 5.682889, 7.102216 eV Fermi level: -6.39255 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47852 0.46840 0 339 -6.45789 0.43851 0 340 -6.42646 0.38931 0 341 -6.36164 0.28221 1 338 -6.46128 0.44357 1 339 -6.41480 0.37026 1 340 -6.37369 0.30199 1 341 -6.36367 0.28553 No gap Forces in eV/Ang: 0 O -0.00066 0.01350 -0.31091 1 O 0.00036 -0.00621 0.48136 2 O -0.45524 -0.00440 -0.66357 3 O 0.45539 -0.00464 -0.66345 4 O 0.00596 0.03172 0.05026 5 O 0.00524 0.02993 0.40511 6 O 0.00853 0.01159 -0.09084 7 O -0.01034 0.01283 -0.09096 8 O 0.03409 0.05066 -0.01476 9 O -0.03552 0.00205 0.12385 10 O 0.04247 0.02528 0.01763 11 O -0.00125 0.04511 0.04169 12 O -0.01579 0.04925 0.03106 13 O -0.02695 0.05938 0.07940 14 O -0.00074 0.00736 -0.33626 15 O -0.00218 0.02970 0.41286 16 O -0.45412 -0.00130 -0.65643 17 O 0.45506 -0.00133 -0.65652 18 O -0.01099 -0.00493 0.06552 19 O 0.00028 -0.03324 0.31122 20 O -0.04669 -0.00071 -0.01643 21 O 0.04493 -0.00147 -0.01657 22 O 0.01905 -0.09041 -0.01711 23 O -0.04889 0.02748 -0.16289 24 O -0.02031 -0.02070 0.03324 25 O 0.05560 -0.03678 0.08612 26 O 0.03266 0.02409 0.05589 27 O -0.13469 -0.12963 0.03075 28 O 0.02292 -0.08686 0.04395 29 O -0.00108 -0.00331 -0.31256 30 O -0.00065 -0.00237 0.48421 31 O -0.45589 0.00517 -0.65819 32 O 0.45604 0.00546 -0.65855 33 O 0.00032 -0.07924 -0.05271 34 O 0.01142 0.08991 0.36664 35 O 0.00085 0.00456 -0.05837 36 O -0.00222 0.00512 -0.06282 37 O 0.01903 0.02161 0.00678 38 O -0.01423 0.01817 0.10976 39 O 0.00620 -0.01615 0.03211 40 O 0.00452 -0.00122 0.01762 41 O 0.00585 -0.06235 0.08490 42 O -0.08849 -0.07884 0.00989 43 O -0.00343 -0.09104 0.09195 44 O -0.00023 -0.00954 1.44076 45 O -0.00057 -0.00272 1.42663 46 O 0.00025 0.00642 1.41468 47 Ru -0.00052 0.00883 1.63187 48 Ru 0.00073 0.01983 -2.41380 49 Ru -0.00097 0.03999 -0.05727 50 Ru 0.00541 -0.03050 -0.35528 51 Ru 0.01450 0.01208 -0.01778 52 Ru -0.00105 0.00012 0.00431 53 Ru 0.08588 0.18108 -0.00147 54 Ru -0.04274 -0.02781 0.04885 55 Ru -0.00012 -0.00191 1.64605 56 Ru -0.00057 0.00881 -2.36879 57 Ru 0.00690 -0.11689 0.14463 58 Ru 0.00391 0.04446 -0.36218 59 Ru 0.02569 -0.02398 -0.01979 60 Ru -0.00092 0.01083 -0.08148 61 Ru 0.06079 -0.08668 0.18746 62 Ru -0.03896 -0.01244 0.08458 63 Ru -0.00041 -0.00563 1.63246 64 Ru -0.00019 -0.03785 -2.40582 65 Ru 0.00079 0.08751 0.01777 66 Ru 0.00514 -0.03747 -0.32202 67 Ru -0.00001 0.00207 0.03494 68 Ru -0.00407 0.00781 -0.05156 69 Ru -0.02566 -0.03296 -0.07788 70 O -0.04905 -0.03908 0.03661 71 O 0.10254 0.09230 0.01967 72 O 0.02771 0.13761 0.09073 73 Ti -0.13513 -0.03376 0.07016 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196752 0.002763 20.143074 ( 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 -0.001932 -0.012628 23.386169 ( 0.0000, 0.0000, 0.0000) 9 O 3.217879 0.001877 22.734927 ( 0.0000, 0.0000, 0.0000) 10 O 1.243263 1.554790 21.418194 ( 0.0000, 0.0000, 0.0000) 11 O 5.155067 1.553637 21.411761 ( 0.0000, 0.0000, 0.0000) 12 O 0.025686 0.054210 25.761508 ( 0.0000, 0.0000, 0.0000) 13 O 4.429883 1.583026 24.637931 ( 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 3.197773 3.105084 20.149813 ( 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 0.005926 3.139190 23.363509 ( 0.0000, 0.0000, 0.0000) 23 O 3.208427 3.125622 22.582387 ( 0.0000, 0.0000, 0.0000) 24 O 1.238513 4.681470 21.395945 ( 0.0000, 0.0000, 0.0000) 25 O 5.159449 4.684239 21.387648 ( 0.0000, 0.0000, 0.0000) 26 O 0.017527 3.118323 26.018166 ( 0.0000, 0.0000, 0.0000) 27 O 4.481360 4.595446 24.677171 ( 0.0000, 0.0000, 0.0000) 28 O 1.960088 4.607228 24.661299 ( 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 3.195707 6.247897 20.166840 ( 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 0.007247 6.270782 23.383667 ( 0.0000, 0.0000, 0.0000) 38 O 3.208438 6.228815 22.561781 ( 0.0000, 0.0000, 0.0000) 39 O 1.243448 7.790014 21.417223 ( 0.0000, 0.0000, 0.0000) 40 O 5.158215 7.787009 21.411701 ( 0.0000, 0.0000, 0.0000) 41 O 0.032624 6.202785 25.764360 ( 0.0000, 0.0000, 0.0000) 42 O 4.448585 7.788041 24.735805 ( 0.0000, 0.0000, 0.0000) 43 O 1.988130 7.768692 24.683287 ( 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 0.000571 0.007761 21.436120 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200437 1.512304 21.418909 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205373 -0.041578 24.878308 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015883 1.661540 24.739301 ( 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 0.000067 3.118826 21.402186 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199497 4.706198 21.385147 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212333 3.129323 24.441900 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.024385 4.595907 24.763866 ( 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 0.002612 6.235679 21.434945 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200789 7.795497 21.448074 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.022895 7.813489 24.697074 ( 0.0000, 0.0000, 0.0000) 70 O 3.220721 6.162718 26.777446 ( 0.0000, 0.0000, 0.0000) 71 O 3.138159 0.084125 26.563856 ( 0.0000, 0.0000, 0.0000) 72 O 1.984441 1.592237 24.609885 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.235075 6.190822 25.142125 ( 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 07:26:20 -1.89 +inf -532.118158 3 1 iter: 2 07:27:21 -1.21 -2.00 -664.601880 36 1 iter: 3 07:28:22 -1.61 -1.11 -540.003008 36 1 iter: 4 07:29:23 -1.63 -1.66 -531.085824 3 1 iter: 5 07:30:24 -2.47 -2.24 -530.747238 4 1 iter: 6 07:31:26 -3.02 -2.59 -530.674143 3 1 iter: 7 07:32:27 -3.16 -2.95 -530.659516 3 1 iter: 8 07:33:28 -3.70 -2.95 -530.652201 3 1 iter: 9 07:34:29 -3.85 -3.12 -530.680135 3 1 iter: 10 07:35:30 -4.13 -2.82 -530.646617 3 1 iter: 11 07:36:31 -4.24 -3.30 -530.654128 3 1 iter: 12 07:37:32 -4.30 -3.08 -530.648932 3 1 iter: 13 07:38:33 -4.43 -3.23 -530.643265 3 1 iter: 14 07:39:34 -4.72 -3.41 -530.641752 3 1 iter: 15 07:40:35 -4.92 -3.67 -530.643772 2 1 iter: 16 07:41:36 -4.89 -3.48 -530.640834 2 1 iter: 17 07:42:37 -5.22 -3.73 -530.640941 2 1 iter: 18 07:43:38 -5.33 -3.84 -530.640988 3 1 iter: 19 07:44:39 -5.73 -3.89 -530.640775 2 1 iter: 20 07:45:40 -5.98 -3.92 -530.640938 2 1 iter: 21 07:46:41 -5.98 -3.72 -530.641880 2 1 iter: 22 07:47:42 -6.04 -3.91 -530.641156 2 1 iter: 23 07:48:43 -5.76 -4.18 -530.641120 2 1 iter: 24 07:49:44 -6.04 -4.18 -530.641417 2 1 iter: 25 07:50:44 -6.17 -4.40 -530.641450 2 1 iter: 26 07:51:45 -6.60 -4.42 -530.641425 2 1 iter: 27 07:52:46 -6.93 -4.57 -530.641755 2 1 iter: 28 07:53:47 -7.21 -4.24 -530.641452 2 1 iter: 29 07:54:48 -7.21 -4.62 -530.641420 2 1 iter: 30 07:55:49 -7.23 -4.88 -530.641596 2 1 iter: 31 07:56:50 -7.74 -4.53 -530.641534 2 1 Converged after 31 iterations. Dipole moment: (-67.509548, -55.095631, -0.472407) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +412.143916 Potential: -575.774291 External: +0.000000 XC: -389.798847 Entropy (-ST): -1.742421 Local: +23.658899 -------------------------- Free energy: -531.512745 Extrapolated: -530.641534 Dipole-layer corrected work functions: 5.683019, 7.116260 eV Fermi level: -6.39964 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48715 0.47053 0 339 -6.47367 0.45137 0 340 -6.43485 0.39142 0 341 -6.36889 0.28248 1 338 -6.46688 0.44136 1 339 -6.42104 0.36886 1 340 -6.38165 0.30343 1 341 -6.36805 0.28112 No gap Forces in eV/Ang: 0 O -0.00031 0.01412 -0.31037 1 O 0.00066 -0.00677 0.49197 2 O -0.45503 -0.00419 -0.66344 3 O 0.45509 -0.00440 -0.66325 4 O 0.01309 -0.01205 -0.03337 5 O 0.00998 0.03714 0.42630 6 O 0.00492 0.01595 -0.08428 7 O -0.00654 0.01641 -0.08484 8 O 0.06328 0.10449 0.01125 9 O -0.03580 0.02561 0.16751 10 O 0.03103 0.01359 -0.01494 11 O -0.00723 0.02672 0.01979 12 O -0.00258 0.07315 0.04570 13 O -0.00763 0.05871 0.08349 14 O -0.00052 0.00902 -0.33947 15 O -0.00120 0.03059 0.42080 16 O -0.45390 -0.00149 -0.65637 17 O 0.45481 -0.00153 -0.65634 18 O -0.00340 -0.03250 -0.02210 19 O 0.00431 -0.03160 0.28320 20 O -0.04997 -0.00220 -0.01181 21 O 0.04804 -0.00305 -0.01312 22 O -0.00948 -0.06169 0.06170 23 O -0.03817 -0.01137 0.08413 24 O -0.00570 -0.02486 0.01294 25 O 0.03430 -0.02960 0.06360 26 O 0.01876 -0.00844 -0.10465 27 O -0.17421 -0.02422 0.05740 28 O 0.10271 -0.06783 0.06575 29 O -0.00102 -0.00205 -0.31356 30 O 0.00016 -0.00377 0.48964 31 O -0.45571 0.00527 -0.65795 32 O 0.45577 0.00547 -0.65817 33 O 0.00973 0.01147 -0.16525 34 O 0.01508 0.09827 0.36565 35 O -0.00491 0.00320 -0.04703 36 O 0.00374 0.00425 -0.05073 37 O -0.00060 -0.03088 0.01408 38 O -0.02044 0.00404 0.15746 39 O 0.02221 -0.01379 -0.00631 40 O -0.01337 -0.00668 -0.01358 41 O -0.04092 -0.04052 0.07970 42 O -0.08186 -0.05969 -0.00581 43 O 0.07079 -0.05786 0.03031 44 O -0.00008 -0.00902 1.44124 45 O -0.00041 -0.00269 1.42739 46 O 0.00022 0.00537 1.41436 47 Ru -0.00031 0.00877 1.62985 48 Ru 0.00055 0.01934 -2.40805 49 Ru -0.00275 0.05206 -0.02934 50 Ru 0.00367 -0.05016 -0.36055 51 Ru 0.01998 -0.00242 -0.03362 52 Ru -0.01112 -0.01131 -0.03323 53 Ru 0.07234 0.14669 0.00677 54 Ru -0.04578 -0.09199 0.08320 55 Ru -0.00004 -0.00187 1.64413 56 Ru -0.00099 0.01028 -2.36027 57 Ru 0.00377 -0.11657 0.19734 58 Ru 0.00258 0.05465 -0.36984 59 Ru 0.02689 -0.02709 0.07386 60 Ru -0.00167 0.04624 -0.09392 61 Ru 0.05256 -0.05195 0.08722 62 Ru 0.00234 0.00381 0.06768 63 Ru -0.00014 -0.00544 1.63091 64 Ru -0.00017 -0.03821 -2.40025 65 Ru -0.00158 0.08010 0.04521 66 Ru 0.00268 -0.03246 -0.32108 67 Ru -0.00262 -0.00001 0.08508 68 Ru -0.01081 -0.00475 -0.01344 69 Ru -0.02269 -0.06267 -0.03788 70 O -0.02980 -0.04089 0.12253 71 O 0.05047 0.12082 -0.01110 72 O -0.01176 0.04209 0.07091 73 Ti -0.12186 -0.06060 -0.04547 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196934 0.003374 20.143982 ( 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 -0.000572 -0.010716 23.385679 ( 0.0000, 0.0000, 0.0000) 9 O 3.216934 0.002187 22.737730 ( 0.0000, 0.0000, 0.0000) 10 O 1.244054 1.555305 21.418099 ( 0.0000, 0.0000, 0.0000) 11 O 5.154886 1.554574 21.412639 ( 0.0000, 0.0000, 0.0000) 12 O 0.025666 0.054784 25.762708 ( 0.0000, 0.0000, 0.0000) 13 O 4.430068 1.584270 24.640386 ( 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 3.197608 3.104921 20.151136 ( 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 0.006267 3.136952 23.363744 ( 0.0000, 0.0000, 0.0000) 23 O 3.207308 3.126036 22.581488 ( 0.0000, 0.0000, 0.0000) 24 O 1.238121 4.680809 21.396672 ( 0.0000, 0.0000, 0.0000) 25 O 5.160394 4.683156 21.389831 ( 0.0000, 0.0000, 0.0000) 26 O 0.018495 3.118828 26.016518 ( 0.0000, 0.0000, 0.0000) 27 O 4.479015 4.592806 24.678195 ( 0.0000, 0.0000, 0.0000) 28 O 1.960281 4.604780 24.662996 ( 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 3.195808 6.246253 20.165250 ( 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 0.007515 6.270447 23.383724 ( 0.0000, 0.0000, 0.0000) 38 O 3.208071 6.229064 22.563967 ( 0.0000, 0.0000, 0.0000) 39 O 1.243678 7.789610 21.417632 ( 0.0000, 0.0000, 0.0000) 40 O 5.158081 7.786942 21.412021 ( 0.0000, 0.0000, 0.0000) 41 O 0.032120 6.201489 25.766684 ( 0.0000, 0.0000, 0.0000) 42 O 4.447424 7.787277 24.735453 ( 0.0000, 0.0000, 0.0000) 43 O 1.988749 7.767351 24.684463 ( 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 0.000950 0.007975 21.435581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200371 1.512369 21.419481 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206821 -0.038909 24.877956 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015586 1.659659 24.740189 ( 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 0.000660 3.118127 21.402599 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199471 4.706568 21.384349 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213117 3.128511 24.444318 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.023676 4.596071 24.765566 ( 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 0.002599 6.235597 21.435926 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200599 7.795296 21.447486 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.022495 7.812648 24.695783 ( 0.0000, 0.0000, 0.0000) 70 O 3.220039 6.161827 26.778231 ( 0.0000, 0.0000, 0.0000) 71 O 3.138993 0.087617 26.563239 ( 0.0000, 0.0000, 0.0000) 72 O 1.984600 1.595483 24.611707 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.232213 6.189909 25.141465 ( 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 07:59:02 -3.24 +inf -530.911321 2 1 iter: 2 08:00:04 -2.01 -2.35 -559.499284 4 1 iter: 3 08:01:05 -2.26 -1.41 -530.967382 4 1 iter: 4 08:02:06 -3.02 -2.37 -530.689218 4 1 iter: 5 08:03:07 -3.54 -2.87 -530.659183 3 1 iter: 6 08:04:08 -3.97 -3.12 -530.649011 3 1 iter: 7 08:05:09 -4.37 -3.59 -530.646448 3 1 iter: 8 08:06:10 -5.06 -3.78 -530.649766 2 1 iter: 9 08:07:11 -5.14 -3.45 -530.646218 2 1 iter: 10 08:08:12 -5.55 -3.95 -530.646076 2 1 iter: 11 08:09:13 -5.77 -4.04 -530.646143 2 1 iter: 12 08:10:13 -6.01 -4.02 -530.646341 2 1 iter: 13 08:11:14 -6.19 -4.08 -530.645478 3 1 iter: 14 08:12:15 -6.46 -4.17 -530.645874 2 1 iter: 15 08:13:15 -6.56 -4.26 -530.645710 2 1 iter: 16 08:14:17 -6.80 -4.53 -530.645582 2 1 iter: 17 08:15:18 -7.26 -4.49 -530.645656 2 1 iter: 18 08:16:19 -7.51 -4.64 -530.645702 2 1 Converged after 18 iterations. Dipole moment: (-67.629243, -55.706778, -0.473079) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.750365 Potential: -575.459943 External: +0.000000 XC: -389.724350 Entropy (-ST): -1.744912 Local: +23.660682 -------------------------- Free energy: -531.518158 Extrapolated: -530.645702 Dipole-layer corrected work functions: 5.682935, 7.118215 eV Fermi level: -6.40058 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48783 0.47018 0 339 -6.47361 0.44992 0 340 -6.43478 0.38979 0 341 -6.37015 0.28301 1 338 -6.46783 0.44138 1 339 -6.42155 0.36817 1 340 -6.38211 0.30264 1 341 -6.36948 0.28192 No gap Forces in eV/Ang: 0 O -0.00024 0.01381 -0.30993 1 O 0.00052 -0.00699 0.49032 2 O -0.45657 -0.00428 -0.66142 3 O 0.45662 -0.00447 -0.66121 4 O 0.01313 -0.02004 -0.04440 5 O 0.01001 0.03719 0.42471 6 O 0.00344 0.01627 -0.08279 7 O -0.00521 0.01651 -0.08354 8 O 0.05082 0.08133 0.03708 9 O -0.02729 0.03037 0.12032 10 O 0.01781 0.00230 -0.01988 11 O -0.00696 0.01138 0.00995 12 O -0.00175 0.03511 0.01606 13 O 0.01450 0.05059 0.07834 14 O -0.00042 0.00938 -0.33916 15 O -0.00104 0.03064 0.41841 16 O -0.45548 -0.00146 -0.65449 17 O 0.45637 -0.00151 -0.65443 18 O 0.00155 -0.03083 -0.05146 19 O 0.00469 -0.03211 0.28591 20 O -0.04980 -0.00506 -0.01256 21 O 0.04784 -0.00567 -0.01445 22 O -0.01787 -0.03541 0.08247 23 O -0.02603 -0.01476 0.15593 24 O 0.00214 -0.01362 0.00833 25 O 0.00851 -0.01890 0.04743 26 O 0.01222 -0.01809 -0.08157 27 O -0.11030 0.01405 0.06152 28 O 0.08220 -0.05570 0.06587 29 O -0.00087 -0.00260 -0.31374 30 O 0.00014 -0.00466 0.48553 31 O -0.45712 0.00535 -0.65603 32 O 0.45711 0.00556 -0.65628 33 O 0.01324 0.04762 -0.12874 34 O 0.01382 0.09698 0.37348 35 O -0.00619 0.00486 -0.04544 36 O 0.00509 0.00587 -0.04839 37 O -0.00674 -0.03287 0.03113 38 O -0.01146 -0.00301 0.10879 39 O 0.01944 -0.00756 -0.01639 40 O -0.01463 -0.00413 -0.01585 41 O -0.05185 -0.02405 0.04559 42 O -0.05974 -0.03844 -0.00338 43 O 0.05698 -0.01047 0.03341 44 O -0.00003 -0.00831 1.43405 45 O -0.00035 -0.00311 1.42062 46 O 0.00019 0.00515 1.40764 47 Ru -0.00028 0.00873 1.63560 48 Ru 0.00044 0.01943 -2.41203 49 Ru -0.00227 0.05367 -0.02377 50 Ru 0.00318 -0.04811 -0.36338 51 Ru 0.01398 -0.00103 -0.02625 52 Ru -0.00423 -0.02071 -0.01779 53 Ru 0.03017 0.05394 0.00049 54 Ru -0.02835 -0.05509 0.05318 55 Ru -0.00006 -0.00168 1.65012 56 Ru -0.00103 0.01088 -2.36439 57 Ru 0.00342 -0.11762 0.20606 58 Ru 0.00226 0.05499 -0.36986 59 Ru 0.01786 -0.01585 0.07992 60 Ru 0.00365 0.04953 -0.04797 61 Ru 0.02096 -0.02760 0.00186 62 Ru -0.00567 -0.00814 0.02397 63 Ru -0.00012 -0.00569 1.63682 64 Ru -0.00009 -0.03840 -2.40510 65 Ru -0.00154 0.08051 0.02650 66 Ru 0.00219 -0.03443 -0.32289 67 Ru -0.00203 -0.00527 0.07100 68 Ru -0.00585 -0.01152 0.01221 69 Ru -0.01379 -0.04244 0.02059 70 O -0.02402 -0.03631 0.06163 71 O 0.05219 0.12068 0.00115 72 O -0.02468 0.00041 0.07021 73 Ti -0.11233 -0.04969 0.01767 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197492 0.003894 20.144476 ( 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 0.002084 -0.006150 23.387085 ( 0.0000, 0.0000, 0.0000) 9 O 3.215585 0.002879 22.744556 ( 0.0000, 0.0000, 0.0000) 10 O 1.245743 1.556065 21.417928 ( 0.0000, 0.0000, 0.0000) 11 O 5.154670 1.556410 21.414060 ( 0.0000, 0.0000, 0.0000) 12 O 0.025924 0.057149 25.763429 ( 0.0000, 0.0000, 0.0000) 13 O 4.430534 1.587139 24.644514 ( 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 3.197244 3.104320 20.152349 ( 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 0.007009 3.132993 23.366126 ( 0.0000, 0.0000, 0.0000) 23 O 3.204867 3.125711 22.586044 ( 0.0000, 0.0000, 0.0000) 24 O 1.237854 4.680167 21.397852 ( 0.0000, 0.0000, 0.0000) 25 O 5.161722 4.681718 21.393816 ( 0.0000, 0.0000, 0.0000) 26 O 0.020288 3.119505 26.017794 ( 0.0000, 0.0000, 0.0000) 27 O 4.472224 4.589981 24.680784 ( 0.0000, 0.0000, 0.0000) 28 O 1.961719 4.600543 24.667099 ( 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 3.196385 6.245478 20.160879 ( 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 0.008019 6.269820 23.385119 ( 0.0000, 0.0000, 0.0000) 38 O 3.207181 6.229657 22.570634 ( 0.0000, 0.0000, 0.0000) 39 O 1.244694 7.789414 21.418654 ( 0.0000, 0.0000, 0.0000) 40 O 5.157633 7.787085 21.412385 ( 0.0000, 0.0000, 0.0000) 41 O 0.030249 6.197703 25.771322 ( 0.0000, 0.0000, 0.0000) 42 O 4.444078 7.783853 24.736408 ( 0.0000, 0.0000, 0.0000) 43 O 1.990859 7.765582 24.690168 ( 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 0.001925 0.008671 21.435070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200457 1.512003 21.420810 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209368 -0.035097 24.878768 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013775 1.658282 24.744178 ( 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 0.002115 3.117223 21.404719 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199572 4.708400 21.383747 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213601 3.126133 24.450328 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.021444 4.594266 24.768941 ( 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 0.002701 6.235747 21.438833 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200481 7.794783 21.448016 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.021102 7.809970 24.694886 ( 0.0000, 0.0000, 0.0000) 70 O 3.217320 6.158817 26.783277 ( 0.0000, 0.0000, 0.0000) 71 O 3.143867 0.096344 26.563893 ( 0.0000, 0.0000, 0.0000) 72 O 1.983891 1.598605 24.618175 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.224175 6.186974 25.144777 ( 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 08:18:31 -2.61 +inf -530.678872 3 1 iter: 2 08:19:32 -3.34 -2.92 -530.672237 3 1 iter: 3 08:20:33 -3.70 -3.02 -530.909094 3 1 iter: 4 08:21:34 -4.03 -2.36 -530.654236 3 1 iter: 5 08:22:35 -4.43 -3.35 -530.654985 3 1 iter: 6 08:23:35 -4.85 -3.48 -530.653580 3 1 iter: 7 08:24:36 -5.26 -3.44 -530.653397 3 1 iter: 8 08:25:38 -5.25 -3.57 -530.653349 2 1 iter: 9 08:26:38 -5.45 -3.70 -530.652943 2 1 iter: 10 08:27:39 -5.58 -3.87 -530.652269 2 1 iter: 11 08:28:40 -5.65 -3.79 -530.654396 3 1 iter: 12 08:29:41 -5.81 -3.66 -530.652590 3 1 iter: 13 08:30:42 -6.15 -4.26 -530.652607 2 1 iter: 14 08:31:43 -6.63 -4.04 -530.652585 2 1 iter: 15 08:32:44 -7.03 -4.31 -530.652715 2 1 iter: 16 08:33:45 -7.09 -4.39 -530.652551 2 1 iter: 17 08:34:46 -7.10 -4.31 -530.652776 2 1 iter: 18 08:35:47 -7.43 -4.53 -530.652666 2 1 Converged after 18 iterations. Dipole moment: (-67.749004, -56.974062, -0.475048) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.566162 Potential: -574.516973 External: +0.000000 XC: -389.499476 Entropy (-ST): -1.748111 Local: +23.671676 -------------------------- Free energy: -531.526721 Extrapolated: -530.652666 Dipole-layer corrected work functions: 5.683088, 7.124344 eV Fermi level: -6.40372 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49040 0.46940 0 339 -6.47570 0.44838 0 340 -6.43667 0.38777 0 341 -6.37366 0.28362 1 338 -6.47226 0.44330 1 339 -6.42521 0.36902 1 340 -6.38505 0.30232 1 341 -6.37410 0.28432 No gap Forces in eV/Ang: 0 O -0.00014 0.01360 -0.31034 1 O 0.00016 -0.00768 0.49166 2 O -0.45603 -0.00473 -0.66245 3 O 0.45609 -0.00487 -0.66220 4 O 0.01026 -0.02583 -0.03181 5 O 0.01080 0.03709 0.42846 6 O 0.00358 0.01628 -0.08330 7 O -0.00536 0.01612 -0.08370 8 O 0.01636 0.01754 0.02687 9 O -0.03111 0.03159 0.03961 10 O -0.00488 -0.00938 -0.01750 11 O -0.00324 -0.01034 0.00059 12 O -0.01252 -0.05203 0.01094 13 O 0.03851 0.02543 0.07408 14 O -0.00024 0.01044 -0.33952 15 O -0.00060 0.03067 0.41887 16 O -0.45494 -0.00111 -0.65563 17 O 0.45573 -0.00121 -0.65552 18 O 0.01062 -0.01655 -0.04789 19 O 0.00664 -0.02991 0.30715 20 O -0.04781 -0.00887 -0.01422 21 O 0.04579 -0.00893 -0.01609 22 O -0.02585 -0.00346 0.07711 23 O -0.01123 0.00147 0.10252 24 O 0.01562 -0.00149 0.00780 25 O -0.02176 -0.01128 0.02554 26 O -0.00312 -0.02370 -0.03220 27 O 0.04798 0.04454 0.08065 28 O -0.00704 -0.02729 0.07838 29 O -0.00052 -0.00354 -0.31468 30 O -0.00005 -0.00487 0.48413 31 O -0.45631 0.00548 -0.65709 32 O 0.45617 0.00568 -0.65739 33 O 0.01048 0.06756 -0.00887 34 O 0.01237 0.09524 0.39809 35 O -0.00349 0.00847 -0.04825 36 O 0.00282 0.00929 -0.04914 37 O -0.00930 -0.03888 0.04329 38 O 0.00222 -0.00089 -0.02114 39 O 0.00303 0.00200 -0.02192 40 O -0.00578 0.00267 -0.00463 41 O -0.04488 0.00067 -0.00894 42 O -0.00485 0.01728 -0.00347 43 O -0.01635 0.05605 0.03539 44 O 0.00006 -0.00780 1.43703 45 O -0.00026 -0.00392 1.42413 46 O 0.00013 0.00547 1.41153 47 Ru -0.00017 0.00808 1.63269 48 Ru 0.00030 0.01883 -2.40844 49 Ru -0.00112 0.05554 -0.01637 50 Ru 0.00174 -0.04519 -0.35772 51 Ru 0.00267 -0.00573 0.00323 52 Ru 0.00405 -0.01161 0.02161 53 Ru -0.02352 -0.08928 0.01077 54 Ru 0.01913 -0.01933 0.00193 55 Ru -0.00011 -0.00147 1.64739 56 Ru -0.00096 0.01216 -2.36216 57 Ru 0.00218 -0.12020 0.22116 58 Ru 0.00180 0.05677 -0.35871 59 Ru -0.00149 -0.00143 0.06690 60 Ru 0.00842 0.00729 0.03918 61 Ru -0.03520 0.01185 -0.07764 62 Ru -0.01717 -0.00785 -0.00292 63 Ru -0.00007 -0.00537 1.63384 64 Ru 0.00015 -0.03860 -2.40477 65 Ru -0.00097 0.08030 -0.00515 66 Ru 0.00055 -0.03935 -0.31628 67 Ru 0.00196 -0.00668 0.03699 68 Ru 0.00226 -0.00617 0.05777 69 Ru 0.00355 0.00659 0.08767 70 O -0.01603 -0.02297 -0.00438 71 O 0.05663 0.08700 0.01472 72 O -0.02580 -0.03452 0.05666 73 Ti -0.07869 -0.03532 0.07913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197940 0.004212 20.144869 ( 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 0.002974 -0.003823 23.388580 ( 0.0000, 0.0000, 0.0000) 9 O 3.214925 0.003033 22.749187 ( 0.0000, 0.0000, 0.0000) 10 O 1.246819 1.556483 21.418279 ( 0.0000, 0.0000, 0.0000) 11 O 5.154707 1.557634 21.414951 ( 0.0000, 0.0000, 0.0000) 12 O 0.025208 0.058491 25.763137 ( 0.0000, 0.0000, 0.0000) 13 O 4.430817 1.589155 24.647580 ( 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 3.197104 3.104108 20.153398 ( 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 0.007251 3.130929 23.367959 ( 0.0000, 0.0000, 0.0000) 23 O 3.203239 3.125887 22.589194 ( 0.0000, 0.0000, 0.0000) 24 O 1.238031 4.680256 21.398649 ( 0.0000, 0.0000, 0.0000) 25 O 5.162313 4.681203 21.396178 ( 0.0000, 0.0000, 0.0000) 26 O 0.020354 3.120145 26.023672 ( 0.0000, 0.0000, 0.0000) 27 O 4.469034 4.588367 24.683816 ( 0.0000, 0.0000, 0.0000) 28 O 1.960947 4.597385 24.671094 ( 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 3.196778 6.245764 20.159611 ( 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 0.008479 6.269816 23.386787 ( 0.0000, 0.0000, 0.0000) 38 O 3.206722 6.230417 22.573401 ( 0.0000, 0.0000, 0.0000) 39 O 1.245429 7.789834 21.419793 ( 0.0000, 0.0000, 0.0000) 40 O 5.157588 7.787494 21.412785 ( 0.0000, 0.0000, 0.0000) 41 O 0.029153 6.194316 25.773945 ( 0.0000, 0.0000, 0.0000) 42 O 4.441990 7.781196 24.738971 ( 0.0000, 0.0000, 0.0000) 43 O 1.991304 7.765480 24.696665 ( 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 0.002588 0.009281 21.435602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200889 1.511659 21.422559 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210284 -0.034939 24.881384 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012449 1.659802 24.747576 ( 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 0.003069 3.117053 21.405977 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199861 4.709425 21.384681 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212373 3.124644 24.452263 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.019012 4.591415 24.772323 ( 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 0.003054 6.236227 21.440835 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200784 7.794814 21.449634 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.019877 7.808642 24.695609 ( 0.0000, 0.0000, 0.0000) 70 O 3.214478 6.155806 26.790455 ( 0.0000, 0.0000, 0.0000) 71 O 3.150995 0.101480 26.566540 ( 0.0000, 0.0000, 0.0000) 72 O 1.983022 1.599482 24.624269 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.217822 6.184222 25.152075 ( 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 08:37:58 -2.78 +inf -530.753919 3 1 iter: 2 08:38:59 -2.39 -2.55 -542.316318 3 1 iter: 3 08:40:01 -2.56 -1.59 -530.671445 4 1 iter: 4 08:41:02 -3.43 -3.03 -530.667162 3 1 iter: 5 08:42:03 -3.91 -3.18 -530.658868 3 1 iter: 6 08:43:04 -4.41 -3.53 -530.657710 3 1 iter: 7 08:44:04 -4.98 -3.60 -530.657743 2 1 iter: 8 08:45:05 -5.29 -3.73 -530.658083 3 1 iter: 9 08:46:06 -5.50 -3.72 -530.657143 2 1 iter: 10 08:47:07 -5.80 -3.94 -530.656902 2 1 iter: 11 08:48:08 -5.94 -4.01 -530.657541 2 1 iter: 12 08:49:09 -5.95 -3.91 -530.656486 3 1 iter: 13 08:50:10 -6.37 -4.08 -530.656538 2 1 iter: 14 08:51:11 -6.62 -4.11 -530.656758 2 1 iter: 15 08:52:12 -6.92 -4.38 -530.656686 2 1 iter: 16 08:53:13 -7.26 -4.27 -530.656680 2 1 iter: 17 08:54:13 -7.36 -4.48 -530.656769 2 1 iter: 18 08:55:14 -7.33 -4.57 -530.656848 2 1 iter: 19 08:56:15 -7.51 -4.64 -530.656603 2 1 Converged after 19 iterations. Dipole moment: (-67.632744, -57.514698, -0.475413) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +409.702494 Potential: -573.830638 External: +0.000000 XC: -389.333652 Entropy (-ST): -1.748324 Local: +23.679355 -------------------------- Free energy: -531.530766 Extrapolated: -530.656603 Dipole-layer corrected work functions: 5.684139, 7.126502 eV Fermi level: -6.40532 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49273 0.47040 0 339 -6.47861 0.45030 0 340 -6.43776 0.38694 0 341 -6.37565 0.28424 1 338 -6.47353 0.44281 1 339 -6.42670 0.36883 1 340 -6.38648 0.30202 1 341 -6.37645 0.28554 No gap Forces in eV/Ang: 0 O 0.00000 0.01404 -0.31150 1 O -0.00005 -0.00759 0.49403 2 O -0.45754 -0.00462 -0.66250 3 O 0.45759 -0.00473 -0.66229 4 O 0.00904 -0.02536 -0.02303 5 O 0.01166 0.03841 0.43508 6 O 0.00298 0.01724 -0.08522 7 O -0.00453 0.01672 -0.08527 8 O 0.00393 -0.00719 0.01985 9 O -0.04918 0.03509 0.04963 10 O -0.01474 -0.01187 -0.01591 11 O -0.00040 -0.02065 -0.00094 12 O -0.01165 -0.07286 0.03016 13 O 0.03142 0.00120 0.05758 14 O -0.00019 0.01097 -0.34086 15 O -0.00026 0.03102 0.42022 16 O -0.45648 -0.00121 -0.65562 17 O 0.45719 -0.00132 -0.65550 18 O 0.01500 -0.01242 -0.04683 19 O 0.00822 -0.02728 0.31702 20 O -0.04842 -0.01027 -0.01578 21 O 0.04655 -0.01008 -0.01748 22 O -0.02548 0.00991 0.06282 23 O 0.00102 0.00448 0.05816 24 O 0.01624 -0.00014 0.01061 25 O -0.02152 -0.01052 0.02401 26 O -0.00426 -0.02782 -0.02863 27 O 0.07196 0.05591 0.08420 28 O -0.01991 0.00912 0.08789 29 O -0.00033 -0.00382 -0.31597 30 O -0.00008 -0.00534 0.48392 31 O -0.45779 0.00547 -0.65710 32 O 0.45756 0.00563 -0.65742 33 O 0.00942 0.06343 0.02594 34 O 0.01219 0.09505 0.40963 35 O -0.00329 0.00955 -0.05163 36 O 0.00293 0.01039 -0.05116 37 O -0.01066 -0.04124 0.04135 38 O 0.00166 -0.00642 -0.04543 39 O -0.00712 0.00216 -0.02486 40 O -0.00065 0.00237 0.00376 41 O -0.04098 0.02660 -0.02226 42 O 0.00131 0.01845 -0.00305 43 O -0.05164 0.04903 0.06020 44 O 0.00012 -0.00722 1.43061 45 O -0.00020 -0.00419 1.41753 46 O 0.00009 0.00500 1.40514 47 Ru -0.00007 0.00811 1.63550 48 Ru 0.00021 0.01929 -2.41454 49 Ru -0.00055 0.05671 -0.01192 50 Ru 0.00061 -0.04461 -0.35708 51 Ru -0.00124 -0.00510 0.00569 52 Ru 0.00202 -0.00211 0.01894 53 Ru -0.03599 -0.11085 0.01163 54 Ru 0.03722 -0.03006 -0.01509 55 Ru -0.00010 -0.00119 1.65031 56 Ru -0.00094 0.01274 -2.36895 57 Ru 0.00112 -0.12154 0.23047 58 Ru 0.00128 0.05807 -0.35566 59 Ru -0.01032 0.00513 0.05500 60 Ru 0.00750 -0.01049 0.04045 61 Ru -0.03369 0.02388 -0.06491 62 Ru -0.01214 -0.00823 -0.01435 63 Ru 0.00001 -0.00568 1.63656 64 Ru 0.00030 -0.03959 -2.41201 65 Ru -0.00077 0.08072 -0.00963 66 Ru -0.00077 -0.04253 -0.31460 67 Ru 0.00192 -0.01338 0.01874 68 Ru 0.00414 0.00484 0.04829 69 Ru 0.00038 0.01614 0.08680 70 O -0.01132 -0.01727 -0.01693 71 O 0.03982 0.05297 -0.00007 72 O -0.02460 -0.04851 0.04462 73 Ti -0.03675 -0.03527 0.05059 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198734 0.004004 20.144929 ( 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 0.004733 -0.000649 23.390574 ( 0.0000, 0.0000, 0.0000) 9 O 3.212408 0.004367 22.756789 ( 0.0000, 0.0000, 0.0000) 10 O 1.247850 1.556782 21.418104 ( 0.0000, 0.0000, 0.0000) 11 O 5.154655 1.558687 21.416202 ( 0.0000, 0.0000, 0.0000) 12 O 0.024379 0.058215 25.764175 ( 0.0000, 0.0000, 0.0000) 13 O 4.431955 1.591713 24.653140 ( 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 3.197308 3.103402 20.153599 ( 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 0.007024 3.128130 23.371837 ( 0.0000, 0.0000, 0.0000) 23 O 3.201116 3.126177 22.594449 ( 0.0000, 0.0000, 0.0000) 24 O 1.238524 4.680053 21.400057 ( 0.0000, 0.0000, 0.0000) 25 O 5.162698 4.679926 21.400212 ( 0.0000, 0.0000, 0.0000) 26 O 0.020826 3.120090 26.027840 ( 0.0000, 0.0000, 0.0000) 27 O 4.466278 4.587574 24.689535 ( 0.0000, 0.0000, 0.0000) 28 O 1.960093 4.593759 24.678256 ( 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 3.197519 6.247263 20.158152 ( 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 0.008762 6.268398 23.389649 ( 0.0000, 0.0000, 0.0000) 38 O 3.206082 6.231069 22.576623 ( 0.0000, 0.0000, 0.0000) 39 O 1.246107 7.790156 21.420398 ( 0.0000, 0.0000, 0.0000) 40 O 5.157434 7.787946 21.413418 ( 0.0000, 0.0000, 0.0000) 41 O 0.026566 6.191071 25.777098 ( 0.0000, 0.0000, 0.0000) 42 O 4.439172 7.778392 24.741195 ( 0.0000, 0.0000, 0.0000) 43 O 1.990815 7.765994 24.705449 ( 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 0.003406 0.009837 21.436000 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201297 1.511371 21.424872 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210983 -0.036234 24.884160 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011801 1.659610 24.751312 ( 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 0.004023 3.116731 21.409109 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200317 4.710308 21.386251 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210704 3.123110 24.454180 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015942 4.588402 24.775992 ( 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 0.003431 6.236291 21.443890 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201105 7.794920 21.452310 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.018354 7.807116 24.698175 ( 0.0000, 0.0000, 0.0000) 70 O 3.211001 6.151902 26.797874 ( 0.0000, 0.0000, 0.0000) 71 O 3.159399 0.109958 26.568668 ( 0.0000, 0.0000, 0.0000) 72 O 1.981507 1.599900 24.632644 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209048 6.179944 25.159856 ( 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 08:58:27 -2.51 +inf -532.098118 2 1 iter: 2 08:59:28 -1.35 -2.05 -643.114227 36 1 iter: 3 09:00:30 -1.60 -1.17 -531.273402 37 1 iter: 4 09:01:31 -2.32 -2.25 -530.738494 3 1 iter: 5 09:02:31 -2.75 -2.65 -530.671198 3 1 iter: 6 09:03:32 -3.37 -3.29 -530.667507 3 1 iter: 7 09:04:33 -3.77 -3.29 -530.665101 3 1 iter: 8 09:05:34 -4.19 -3.39 -530.663127 3 1 iter: 9 09:06:35 -4.43 -3.39 -530.662716 3 1 iter: 10 09:07:36 -4.72 -3.64 -530.662409 2 1 iter: 11 09:08:37 -4.89 -3.67 -530.663564 2 1 iter: 12 09:09:38 -5.35 -3.65 -530.662627 3 1 iter: 13 09:10:39 -5.21 -3.41 -530.662917 2 1 iter: 14 09:11:40 -5.55 -3.77 -530.661825 2 1 iter: 15 09:12:41 -5.97 -4.19 -530.662207 2 1 iter: 16 09:13:41 -6.19 -4.10 -530.662130 2 1 iter: 17 09:14:42 -6.36 -4.09 -530.661870 2 1 iter: 18 09:15:43 -6.56 -4.40 -530.661866 2 1 iter: 19 09:16:44 -6.84 -4.50 -530.661852 2 1 iter: 20 09:17:44 -7.00 -4.50 -530.661802 2 1 iter: 21 09:18:45 -7.39 -4.45 -530.661927 2 1 iter: 22 09:19:46 -7.48 -4.63 -530.661733 2 1 Converged after 22 iterations. Dipole moment: (-67.469375, -58.077452, -0.476732) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.965578 Potential: -573.262699 External: +0.000000 XC: -389.174303 Entropy (-ST): -1.749362 Local: +23.684373 -------------------------- Free energy: -531.536414 Extrapolated: -530.661733 Dipole-layer corrected work functions: 5.684019, 7.130382 eV Fermi level: -6.40720 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49516 0.47116 0 339 -6.48060 0.45046 0 340 -6.43878 0.38554 0 341 -6.37791 0.28486 1 338 -6.47605 0.44376 1 339 -6.42933 0.37006 1 340 -6.38852 0.30229 1 341 -6.37917 0.28692 No gap Forces in eV/Ang: 0 O 0.00025 0.01490 -0.31197 1 O -0.00029 -0.00729 0.49710 2 O -0.45651 -0.00464 -0.66325 3 O 0.45652 -0.00469 -0.66314 4 O 0.00785 -0.01602 0.00073 5 O 0.01144 0.03926 0.44080 6 O 0.00396 0.01706 -0.08654 7 O -0.00490 0.01646 -0.08555 8 O -0.01089 -0.04019 0.01669 9 O -0.06511 0.02427 0.06860 10 O -0.02093 -0.01106 -0.00379 11 O 0.00335 -0.02300 0.00694 12 O -0.02393 -0.07435 0.05296 13 O 0.01149 -0.01443 0.02976 14 O -0.00011 0.01105 -0.34087 15 O 0.00007 0.03133 0.42286 16 O -0.45547 -0.00141 -0.65627 17 O 0.45601 -0.00155 -0.65621 18 O 0.01625 -0.00668 -0.01766 19 O 0.00915 -0.02306 0.33805 20 O -0.04745 -0.01077 -0.01567 21 O 0.04613 -0.01050 -0.01626 22 O -0.01827 0.00976 0.03965 23 O 0.01763 0.01193 0.01092 24 O 0.01118 0.00074 0.02056 25 O -0.01095 -0.01064 0.03744 26 O -0.00744 -0.03125 -0.01572 27 O 0.06534 0.02520 0.08408 28 O -0.04226 0.01628 0.11214 29 O -0.00002 -0.00407 -0.31573 30 O -0.00017 -0.00584 0.48500 31 O -0.45674 0.00568 -0.65793 32 O 0.45643 0.00579 -0.65830 33 O 0.00931 0.04164 0.07441 34 O 0.01042 0.09226 0.42262 35 O -0.00092 0.01076 -0.05488 36 O 0.00134 0.01152 -0.05262 37 O -0.00835 -0.01683 0.02575 38 O -0.00451 -0.00647 -0.07394 39 O -0.01812 0.00151 -0.01194 40 O 0.00687 0.00218 0.02475 41 O -0.03551 0.03694 -0.03450 42 O 0.00917 0.00377 0.00505 43 O -0.07334 0.03909 0.10226 44 O 0.00021 -0.00654 1.43530 45 O -0.00013 -0.00487 1.42136 46 O 0.00004 0.00473 1.40995 47 Ru -0.00000 0.00847 1.63280 48 Ru 0.00013 0.02002 -2.41229 49 Ru 0.00097 0.05658 0.00045 50 Ru -0.00102 -0.04057 -0.34780 51 Ru -0.00790 -0.00870 0.01491 52 Ru -0.00385 -0.00466 0.01366 53 Ru -0.04911 -0.11014 0.01437 54 Ru 0.03996 -0.03842 -0.02008 55 Ru -0.00012 -0.00134 1.64761 56 Ru -0.00069 0.01257 -2.36741 57 Ru 0.00007 -0.12568 0.23954 58 Ru 0.00060 0.05857 -0.34258 59 Ru -0.02226 0.00412 0.01508 60 Ru 0.00492 -0.02133 0.03493 61 Ru -0.01032 0.02839 0.00495 62 Ru -0.00250 0.01859 0.00312 63 Ru 0.00004 -0.00589 1.63355 64 Ru 0.00055 -0.04013 -2.41015 65 Ru -0.00017 0.08601 -0.00688 66 Ru -0.00277 -0.04799 -0.30493 67 Ru 0.00106 -0.01328 -0.00758 68 Ru 0.00486 0.02211 0.03602 69 Ru -0.01511 0.02783 0.06657 70 O -0.02797 -0.03300 0.01840 71 O 0.08750 0.07918 0.02009 72 O -0.01453 -0.03760 0.05232 73 Ti 0.01403 -0.02441 0.00877 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201210 0.003582 20.145461 ( 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 0.009934 0.009047 23.396942 ( 0.0000, 0.0000, 0.0000) 9 O 3.204651 0.008244 22.780824 ( 0.0000, 0.0000, 0.0000) 10 O 1.251158 1.557786 21.417853 ( 0.0000, 0.0000, 0.0000) 11 O 5.154573 1.562134 21.420212 ( 0.0000, 0.0000, 0.0000) 12 O 0.021516 0.057708 25.767225 ( 0.0000, 0.0000, 0.0000) 13 O 4.435249 1.599692 24.670327 ( 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 3.197900 3.101351 20.154768 ( 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 0.006460 3.119349 23.383627 ( 0.0000, 0.0000, 0.0000) 23 O 3.194482 3.127221 22.610488 ( 0.0000, 0.0000, 0.0000) 24 O 1.240039 4.679566 21.404538 ( 0.0000, 0.0000, 0.0000) 25 O 5.164056 4.676062 21.412890 ( 0.0000, 0.0000, 0.0000) 26 O 0.022058 3.120161 26.042852 ( 0.0000, 0.0000, 0.0000) 27 O 4.457413 4.584558 24.707536 ( 0.0000, 0.0000, 0.0000) 28 O 1.956850 4.582185 24.700983 ( 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 3.199818 6.251671 20.154142 ( 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 0.009778 6.264426 23.398602 ( 0.0000, 0.0000, 0.0000) 38 O 3.204028 6.233256 22.586464 ( 0.0000, 0.0000, 0.0000) 39 O 1.248237 7.791314 21.422691 ( 0.0000, 0.0000, 0.0000) 40 O 5.157071 7.789451 21.415599 ( 0.0000, 0.0000, 0.0000) 41 O 0.018692 6.180470 25.787068 ( 0.0000, 0.0000, 0.0000) 42 O 4.430310 7.769156 24.748901 ( 0.0000, 0.0000, 0.0000) 43 O 1.989069 7.767515 24.734173 ( 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 0.005976 0.011695 21.437524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202657 1.510437 21.432362 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213091 -0.040438 24.893480 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009571 1.659800 24.763372 ( 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 0.007036 3.115817 21.418393 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201767 4.713071 21.391360 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205292 3.118249 24.460473 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006042 4.578489 24.788088 ( 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 0.004694 6.236651 21.453278 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202219 7.795435 21.460736 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.013330 7.802367 24.705991 ( 0.0000, 0.0000, 0.0000) 70 O 3.199638 6.139233 26.822681 ( 0.0000, 0.0000, 0.0000) 71 O 3.187156 0.136422 26.576123 ( 0.0000, 0.0000, 0.0000) 72 O 1.976764 1.601322 24.659515 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.181513 6.166419 25.185524 ( 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 09:21:58 -1.58 +inf -530.915023 3 1 iter: 2 09:22:59 -1.98 -2.44 -545.430070 4 1 iter: 3 09:24:01 -2.36 -1.53 -530.925830 4 1 iter: 4 09:25:02 -2.87 -2.37 -530.780310 4 1 iter: 5 09:26:03 -3.63 -2.53 -530.671959 3 1 iter: 6 09:27:04 -3.90 -2.88 -530.657672 3 1 iter: 7 09:28:04 -4.38 -3.14 -530.657345 3 1 iter: 8 09:29:05 -4.34 -3.10 -530.654112 3 1 iter: 9 09:30:07 -4.39 -3.29 -530.658769 3 1 iter: 10 09:31:08 -4.66 -3.14 -530.655899 3 1 iter: 11 09:32:09 -4.72 -3.13 -530.652334 3 1 iter: 12 09:33:10 -4.89 -3.41 -530.654251 3 1 iter: 13 09:34:11 -5.27 -3.51 -530.652089 3 1 iter: 14 09:35:12 -5.59 -3.75 -530.652133 3 1 iter: 15 09:36:13 -5.84 -3.65 -530.652415 2 1 iter: 16 09:37:13 -6.23 -3.91 -530.652365 2 1 iter: 17 09:38:14 -6.22 -3.97 -530.652115 2 1 iter: 18 09:39:14 -6.04 -3.94 -530.652719 3 1 iter: 19 09:40:15 -6.23 -4.04 -530.652488 2 1 iter: 20 09:41:16 -6.35 -3.97 -530.652234 2 1 iter: 21 09:42:17 -6.49 -4.14 -530.652347 2 1 iter: 22 09:43:18 -6.43 -4.42 -530.652569 2 1 iter: 23 09:44:19 -6.64 -4.18 -530.652216 2 1 iter: 24 09:45:20 -7.18 -4.52 -530.652313 2 1 iter: 25 09:46:21 -7.26 -4.69 -530.652264 2 1 iter: 26 09:47:22 -7.48 -4.54 -530.652220 2 1 Converged after 26 iterations. Dipole moment: (-66.892303, -59.563356, -0.480283) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.067943 Potential: -570.922945 External: +0.000000 XC: -388.624254 Entropy (-ST): -1.752866 Local: +23.703469 -------------------------- Free energy: -531.528653 Extrapolated: -530.652220 Dipole-layer corrected work functions: 5.684367, 7.141503 eV Fermi level: -6.41293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50303 0.47410 0 339 -6.48743 0.45205 0 340 -6.44153 0.38066 0 341 -6.38506 0.28718 1 338 -6.48285 0.44533 1 339 -6.43666 0.37269 1 340 -6.39469 0.30301 1 341 -6.38720 0.29068 No gap Forces in eV/Ang: 0 O 0.00061 0.01720 -0.31557 1 O -0.00137 -0.00715 0.50488 2 O -0.45615 -0.00509 -0.66370 3 O 0.45605 -0.00498 -0.66388 4 O -0.00704 0.00455 0.06510 5 O 0.01247 0.04250 0.46174 6 O 0.00697 0.01737 -0.09281 7 O -0.00645 0.01613 -0.08877 8 O -0.04398 -0.17135 0.05552 9 O 0.01405 0.00719 -0.16006 10 O -0.05157 -0.01641 0.02442 11 O 0.02468 -0.05673 0.01776 12 O -0.04474 -0.12385 0.11851 13 O -0.03463 -0.08323 -0.04423 14 O 0.00040 0.01267 -0.34317 15 O 0.00090 0.03236 0.42824 16 O -0.45520 -0.00157 -0.65641 17 O 0.45522 -0.00179 -0.65648 18 O 0.02041 0.02229 0.04909 19 O 0.01332 -0.01128 0.41505 20 O -0.04518 -0.01380 -0.01833 21 O 0.04518 -0.01294 -0.01596 22 O -0.01903 0.04665 -0.06034 23 O 0.04820 0.00911 -0.26906 24 O -0.00362 0.01488 0.03628 25 O -0.00326 0.05520 -0.02928 26 O -0.01928 -0.08136 0.01071 27 O 0.06478 0.02549 0.02538 28 O -0.15228 0.04801 0.04894 29 O 0.00072 -0.00576 -0.31861 30 O -0.00063 -0.00702 0.48910 31 O -0.45623 0.00626 -0.65845 32 O 0.45566 0.00621 -0.65902 33 O 0.00213 -0.03269 0.25347 34 O 0.00700 0.08566 0.48716 35 O 0.00558 0.01530 -0.06681 36 O -0.00303 0.01581 -0.05856 37 O -0.00713 0.00137 -0.01396 38 O -0.02440 -0.02003 -0.18264 39 O -0.06364 -0.00729 0.00710 40 O 0.04003 0.00063 0.07718 41 O -0.02664 0.11442 -0.05075 42 O 0.12132 -0.05017 0.00079 43 O -0.11010 0.01485 0.00462 44 O 0.00057 -0.00575 1.43448 45 O 0.00020 -0.00680 1.41892 46 O -0.00011 0.00492 1.40940 47 Ru 0.00031 0.00859 1.63208 48 Ru -0.00010 0.02157 -2.41598 49 Ru 0.00509 0.05468 0.03141 50 Ru -0.00542 -0.03173 -0.32845 51 Ru -0.02830 -0.01169 0.04074 52 Ru -0.01612 -0.00994 0.00856 53 Ru -0.07394 -0.10501 0.08576 54 Ru 0.04690 -0.05635 -0.00280 55 Ru -0.00017 -0.00162 1.64697 56 Ru 0.00003 0.01331 -2.37292 57 Ru -0.00231 -0.13756 0.26779 58 Ru -0.00139 0.06035 -0.31352 59 Ru -0.05050 -0.00020 -0.07359 60 Ru 0.00239 -0.03378 0.02546 61 Ru 0.05444 0.01853 0.20219 62 Ru 0.00142 0.08055 0.04627 63 Ru 0.00020 -0.00572 1.63221 64 Ru 0.00123 -0.04226 -2.41678 65 Ru 0.00105 0.10422 -0.01825 66 Ru -0.00818 -0.06273 -0.28423 67 Ru -0.00208 -0.01766 -0.08752 68 Ru 0.00703 0.06051 -0.00444 69 Ru -0.06095 0.06001 0.04830 70 O -0.01316 -0.00857 0.02531 71 O 0.00060 -0.00465 0.00531 72 O 0.09815 -0.06046 -0.06507 73 Ti 0.26973 0.10721 -0.06497 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199825 0.003354 20.144923 ( 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 0.006758 0.002282 23.393577 ( 0.0000, 0.0000, 0.0000) 9 O 3.208676 0.006573 22.766079 ( 0.0000, 0.0000, 0.0000) 10 O 1.248645 1.556886 21.417784 ( 0.0000, 0.0000, 0.0000) 11 O 5.154702 1.559377 21.417830 ( 0.0000, 0.0000, 0.0000) 12 O 0.022803 0.056184 25.766520 ( 0.0000, 0.0000, 0.0000) 13 O 4.433598 1.594543 24.660801 ( 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 3.197909 3.102397 20.153328 ( 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 0.006144 3.125118 23.377306 ( 0.0000, 0.0000, 0.0000) 23 O 3.198775 3.126740 22.600455 ( 0.0000, 0.0000, 0.0000) 24 O 1.239359 4.679854 21.402129 ( 0.0000, 0.0000, 0.0000) 25 O 5.162836 4.678491 21.405355 ( 0.0000, 0.0000, 0.0000) 26 O 0.021042 3.119109 26.032374 ( 0.0000, 0.0000, 0.0000) 27 O 4.464314 4.587565 24.698100 ( 0.0000, 0.0000, 0.0000) 28 O 1.958016 4.589510 24.688683 ( 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 3.198571 6.249962 20.157966 ( 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 0.008896 6.266028 23.393694 ( 0.0000, 0.0000, 0.0000) 38 O 3.205205 6.231681 22.578878 ( 0.0000, 0.0000, 0.0000) 39 O 1.246520 7.790541 21.420762 ( 0.0000, 0.0000, 0.0000) 40 O 5.157447 7.788530 21.414598 ( 0.0000, 0.0000, 0.0000) 41 O 0.022624 6.188074 25.780341 ( 0.0000, 0.0000, 0.0000) 42 O 4.436326 7.774995 24.743905 ( 0.0000, 0.0000, 0.0000) 43 O 1.989003 7.767462 24.716908 ( 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 0.004243 0.010329 21.436737 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201740 1.510891 21.427902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210946 -0.039825 24.888303 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011717 1.658636 24.755734 ( 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 0.004780 3.116374 21.413459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201017 4.711082 21.388706 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208491 3.121587 24.456043 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012040 4.585080 24.780688 ( 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 0.003917 6.236102 21.447579 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201596 7.795476 21.456267 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.016156 7.805819 24.702943 ( 0.0000, 0.0000, 0.0000) 70 O 3.206512 6.146770 26.807300 ( 0.0000, 0.0000, 0.0000) 71 O 3.170521 0.121051 26.571394 ( 0.0000, 0.0000, 0.0000) 72 O 1.979812 1.599330 24.643235 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199080 6.174679 25.169814 ( 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 09:49:34 -1.99 +inf -532.297327 3 1 iter: 2 09:50:35 -1.29 -2.00 -651.323705 36 1 iter: 3 09:51:36 -1.53 -1.15 -531.332023 36 1 iter: 4 09:52:41 -2.24 -2.18 -530.718003 4 1 iter: 5 09:53:42 -2.64 -2.70 -530.702083 4 1 iter: 6 09:54:43 -3.32 -2.91 -530.679854 3 1 iter: 7 09:55:44 -3.90 -3.10 -530.671267 2 1 iter: 8 09:56:45 -4.20 -3.28 -530.668372 3 1 iter: 9 09:57:45 -4.36 -3.18 -530.667119 3 1 iter: 10 09:58:46 -4.58 -3.49 -530.665882 2 1 iter: 11 09:59:48 -4.86 -3.45 -530.665539 3 1 iter: 12 10:00:50 -4.65 -3.58 -530.669633 2 1 iter: 13 10:01:51 -5.10 -3.33 -530.665565 2 1 iter: 14 10:02:52 -5.31 -3.84 -530.665712 2 1 iter: 15 10:03:53 -5.68 -3.75 -530.666316 2 1 iter: 16 10:04:54 -5.93 -3.69 -530.665507 2 1 iter: 17 10:05:55 -5.81 -3.91 -530.664832 2 1 iter: 18 10:06:56 -6.22 -4.12 -530.665122 2 1 iter: 19 10:07:57 -6.25 -4.21 -530.664937 2 1 iter: 20 10:08:58 -6.17 -4.37 -530.664702 2 1 iter: 21 10:09:59 -6.82 -4.11 -530.664928 2 1 iter: 22 10:11:00 -6.94 -4.43 -530.664811 2 1 iter: 23 10:12:01 -7.21 -4.29 -530.664844 2 1 iter: 24 10:13:01 -7.07 -4.41 -530.664951 2 1 iter: 25 10:14:02 -7.28 -4.40 -530.664948 2 1 iter: 26 10:15:03 -7.38 -4.61 -530.665035 2 1 iter: 27 10:16:04 -8.04 -4.75 -530.664948 2 1 Converged after 27 iterations. Dipole moment: (-67.115162, -58.424237, -0.477078) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.007953 Potential: -572.476900 External: +0.000000 XC: -388.999510 Entropy (-ST): -1.751122 Local: +23.679071 -------------------------- Free energy: -531.540509 Extrapolated: -530.664948 Dipole-layer corrected work functions: 5.683787, 7.131199 eV Fermi level: -6.40749 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49659 0.47273 0 339 -6.48077 0.45027 0 340 -6.43808 0.38392 0 341 -6.37880 0.28583 1 338 -6.47657 0.44410 1 339 -6.43041 0.37137 1 340 -6.38902 0.30263 1 341 -6.38043 0.28850 No gap Forces in eV/Ang: 0 O 0.00038 0.01595 -0.31345 1 O -0.00075 -0.00712 0.50112 2 O -0.45633 -0.00478 -0.66296 3 O 0.45628 -0.00479 -0.66302 4 O 0.00101 -0.00204 0.03191 5 O 0.01089 0.04073 0.44954 6 O 0.00590 0.01674 -0.08975 7 O -0.00605 0.01591 -0.08710 8 O -0.03093 -0.09639 0.01565 9 O -0.00654 0.00568 -0.04001 10 O -0.02991 -0.01088 0.01415 11 O 0.00481 -0.03296 0.01145 12 O -0.03286 -0.06601 0.08111 13 O -0.02193 -0.05901 -0.03630 14 O 0.00009 0.01124 -0.34195 15 O 0.00019 0.03202 0.42541 16 O -0.45538 -0.00149 -0.65571 17 O 0.45568 -0.00165 -0.65574 18 O 0.01332 0.00695 0.02248 19 O 0.00987 -0.01763 0.37371 20 O -0.04731 -0.01061 -0.01494 21 O 0.04683 -0.01019 -0.01402 22 O -0.01167 0.02907 -0.01161 23 O 0.03629 0.01454 -0.08866 24 O -0.00397 0.00144 0.02569 25 O 0.00408 0.00797 0.01470 26 O -0.00588 -0.04524 -0.01749 27 O 0.04003 -0.01214 0.02761 28 O -0.06754 0.01977 0.05463 29 O 0.00025 -0.00454 -0.31721 30 O -0.00042 -0.00629 0.48888 31 O -0.45657 0.00587 -0.65764 32 O 0.45617 0.00592 -0.65808 33 O 0.00449 -0.00722 0.12310 34 O 0.00869 0.08759 0.44930 35 O 0.00173 0.01161 -0.06065 36 O -0.00046 0.01228 -0.05587 37 O -0.00568 0.00403 -0.01102 38 O -0.00984 -0.01008 -0.08754 39 O -0.03178 -0.00451 0.00569 40 O 0.01807 0.00047 0.04859 41 O -0.03136 0.06133 -0.03657 42 O 0.01774 -0.02874 0.00506 43 O -0.05771 0.00727 0.05928 44 O 0.00031 -0.00686 1.43643 45 O 0.00000 -0.00523 1.42151 46 O -0.00005 0.00499 1.41073 47 Ru 0.00008 0.00854 1.63315 48 Ru 0.00012 0.02113 -2.41225 49 Ru 0.00291 0.05375 0.01020 50 Ru -0.00252 -0.03586 -0.33866 51 Ru -0.01290 -0.01003 0.02240 52 Ru -0.01128 -0.00715 0.00362 53 Ru -0.03179 -0.05039 0.02149 54 Ru 0.02336 -0.04513 -0.00293 55 Ru -0.00012 -0.00141 1.64798 56 Ru -0.00025 0.01222 -2.36787 57 Ru -0.00016 -0.13014 0.24499 58 Ru -0.00029 0.05801 -0.33023 59 Ru -0.02694 0.00098 -0.02706 60 Ru 0.00019 -0.02105 0.00692 61 Ru 0.02876 0.01010 0.10795 62 Ru 0.00169 0.03595 0.02739 63 Ru 0.00008 -0.00586 1.63371 64 Ru 0.00085 -0.04109 -2.41056 65 Ru 0.00066 0.09511 0.00049 66 Ru -0.00451 -0.05358 -0.29648 67 Ru -0.00034 -0.01288 -0.02666 68 Ru 0.00282 0.03810 0.00342 69 Ru -0.03930 0.01792 0.02706 70 O 0.00135 0.00984 -0.03645 71 O 0.02335 0.04337 0.02917 72 O 0.01477 -0.02887 0.00325 73 Ti 0.10803 0.01428 -0.01143 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199424 0.003187 20.145365 ( 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 0.006361 -0.000311 23.392234 ( 0.0000, 0.0000, 0.0000) 9 O 3.209176 0.006733 22.760917 ( 0.0000, 0.0000, 0.0000) 10 O 1.247465 1.556430 21.417362 ( 0.0000, 0.0000, 0.0000) 11 O 5.154555 1.558054 21.417399 ( 0.0000, 0.0000, 0.0000) 12 O 0.023739 0.053629 25.767838 ( 0.0000, 0.0000, 0.0000) 13 O 4.433665 1.592061 24.658044 ( 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 3.198115 3.102697 20.153065 ( 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 0.006261 3.126465 23.375788 ( 0.0000, 0.0000, 0.0000) 23 O 3.200216 3.126662 22.598687 ( 0.0000, 0.0000, 0.0000) 24 O 1.239056 4.679538 21.401949 ( 0.0000, 0.0000, 0.0000) 25 O 5.162253 4.678574 21.404112 ( 0.0000, 0.0000, 0.0000) 26 O 0.021906 3.118012 26.024624 ( 0.0000, 0.0000, 0.0000) 27 O 4.467879 4.588412 24.695302 ( 0.0000, 0.0000, 0.0000) 28 O 1.957643 4.592013 24.685630 ( 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 3.198346 6.249089 20.160664 ( 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 0.008497 6.265587 23.391868 ( 0.0000, 0.0000, 0.0000) 38 O 3.205416 6.230852 22.576232 ( 0.0000, 0.0000, 0.0000) 39 O 1.245514 7.789920 21.419842 ( 0.0000, 0.0000, 0.0000) 40 O 5.157536 7.788170 21.415030 ( 0.0000, 0.0000, 0.0000) 41 O 0.022799 6.191563 25.778310 ( 0.0000, 0.0000, 0.0000) 42 O 4.438456 7.777412 24.740435 ( 0.0000, 0.0000, 0.0000) 43 O 1.988218 7.767851 24.710954 ( 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 0.003557 0.009652 21.436402 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201168 1.511373 21.426994 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210119 -0.040265 24.885129 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013405 1.655815 24.752603 ( 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 0.003751 3.116277 21.412375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200690 4.709742 21.388936 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209827 3.122932 24.456394 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013981 4.588638 24.777620 ( 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 0.003522 6.235407 21.445612 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201218 7.795448 21.455084 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.016890 7.806702 24.702677 ( 0.0000, 0.0000, 0.0000) 70 O 3.209464 6.150045 26.797834 ( 0.0000, 0.0000, 0.0000) 71 O 3.162591 0.119397 26.568184 ( 0.0000, 0.0000, 0.0000) 72 O 1.980651 1.598907 24.638308 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204930 6.177378 25.161638 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:18:16 -2.72 +inf -531.512689 3 1 iter: 2 10:19:17 -1.59 -2.14 -605.135022 35 1 iter: 3 10:20:18 -1.81 -1.26 -530.805663 36 1 iter: 4 10:21:19 -2.59 -2.56 -530.695692 3 1 iter: 5 10:22:20 -3.21 -2.86 -530.676316 3 1 iter: 6 10:23:21 -3.62 -3.09 -530.669252 3 1 iter: 7 10:24:22 -4.15 -3.43 -530.666717 3 1 iter: 8 10:25:23 -4.45 -3.43 -530.665677 2 1 iter: 9 10:26:23 -4.75 -3.69 -530.665517 2 1 iter: 10 10:27:24 -4.91 -3.82 -530.665798 2 1 iter: 11 10:28:25 -5.17 -3.90 -530.666434 3 1 iter: 12 10:29:26 -5.49 -3.63 -530.664893 2 1 iter: 13 10:30:26 -5.57 -3.82 -530.666232 2 1 iter: 14 10:31:28 -6.00 -3.77 -530.665093 2 1 iter: 15 10:32:29 -6.25 -4.22 -530.665513 2 1 iter: 16 10:33:30 -6.36 -4.04 -530.665051 2 1 iter: 17 10:34:31 -6.73 -4.47 -530.665142 2 1 iter: 18 10:35:31 -6.73 -4.33 -530.664949 2 1 iter: 19 10:36:32 -7.15 -4.46 -530.665044 2 1 iter: 20 10:37:33 -7.04 -4.66 -530.664820 2 1 iter: 21 10:38:34 -7.46 -4.48 -530.664999 2 1 Converged after 21 iterations. Dipole moment: (-67.267469, -57.951469, -0.474717) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.865839 Potential: -573.141721 External: +0.000000 XC: -389.188110 Entropy (-ST): -1.752656 Local: +23.675322 -------------------------- Free energy: -531.541327 Extrapolated: -530.664999 Dipole-layer corrected work functions: 5.683258, 7.123508 eV Fermi level: -6.40338 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49162 0.47154 0 339 -6.47455 0.44719 0 340 -6.43464 0.38501 0 341 -6.37452 0.28557 1 338 -6.47235 0.44394 1 339 -6.42608 0.37099 1 340 -6.38469 0.30227 1 341 -6.37600 0.28798 No gap Forces in eV/Ang: 0 O 0.00027 0.01561 -0.31338 1 O -0.00057 -0.00733 0.49910 2 O -0.45630 -0.00474 -0.66280 3 O 0.45627 -0.00478 -0.66285 4 O 0.00283 -0.00117 0.01689 5 O 0.00892 0.03897 0.44520 6 O 0.00516 0.01592 -0.08832 7 O -0.00535 0.01547 -0.08601 8 O -0.02422 -0.06455 0.01610 9 O -0.03256 0.00017 0.03635 10 O -0.01654 -0.00668 0.01497 11 O 0.00005 -0.01762 0.01053 12 O -0.04089 -0.02642 0.06352 13 O -0.01679 -0.02484 -0.01624 14 O 0.00000 0.01027 -0.34150 15 O -0.00018 0.03186 0.42457 16 O -0.45539 -0.00142 -0.65554 17 O 0.45576 -0.00157 -0.65560 18 O 0.00786 -0.00076 0.01595 19 O 0.00709 -0.01974 0.36232 20 O -0.04812 -0.00871 -0.01412 21 O 0.04764 -0.00838 -0.01311 22 O -0.01053 0.01414 0.00304 23 O 0.02444 0.00461 -0.03232 24 O -0.00638 -0.00357 0.02117 25 O 0.00946 0.00061 0.02170 26 O -0.02225 -0.02081 0.05322 27 O -0.01480 -0.01598 0.03705 28 O -0.01345 0.01174 0.07252 29 O 0.00009 -0.00413 -0.31691 30 O -0.00045 -0.00600 0.48798 31 O -0.45662 0.00576 -0.65741 32 O 0.45632 0.00586 -0.65785 33 O 0.00504 0.00129 0.04971 34 O 0.00773 0.08674 0.43535 35 O -0.00047 0.00969 -0.05686 36 O 0.00149 0.01010 -0.05348 37 O -0.00492 0.01830 -0.00199 38 O -0.00326 0.00064 -0.03187 39 O -0.01417 -0.00208 0.00864 40 O 0.00974 -0.00184 0.03447 41 O -0.02540 0.03012 -0.01679 42 O -0.02630 -0.02500 0.01526 43 O -0.02731 -0.02202 0.08404 44 O 0.00025 -0.00743 1.43932 45 O -0.00008 -0.00454 1.42480 46 O -0.00003 0.00513 1.41358 47 Ru -0.00003 0.00860 1.63419 48 Ru 0.00022 0.02083 -2.41060 49 Ru 0.00258 0.05380 0.01139 50 Ru -0.00136 -0.03527 -0.34205 51 Ru -0.00818 -0.01002 0.01474 52 Ru -0.01103 0.00280 -0.00541 53 Ru -0.02000 -0.01390 0.01886 54 Ru 0.00115 -0.03267 0.00148 55 Ru -0.00015 -0.00148 1.64894 56 Ru -0.00022 0.01160 -2.36561 57 Ru 0.00080 -0.12749 0.24056 58 Ru 0.00026 0.05638 -0.33597 59 Ru -0.01737 -0.00355 -0.01180 60 Ru -0.00100 -0.01648 -0.00869 61 Ru 0.02517 0.00189 0.07863 62 Ru 0.00902 0.02056 0.02456 63 Ru -0.00002 -0.00586 1.63485 64 Ru 0.00071 -0.04018 -2.40738 65 Ru 0.00072 0.09224 0.02142 66 Ru -0.00329 -0.05087 -0.30072 67 Ru -0.00145 -0.00922 -0.00721 68 Ru -0.00124 0.02436 -0.00209 69 Ru -0.02854 0.00403 0.01499 70 O -0.02779 -0.02190 0.08958 71 O 0.08407 0.05927 0.03760 72 O 0.00479 -0.02085 0.01824 73 Ti 0.04696 -0.01062 -0.05398 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199759 0.002715 20.144839 ( 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 0.006231 -0.000354 23.393573 ( 0.0000, 0.0000, 0.0000) 9 O 3.208648 0.007206 22.763135 ( 0.0000, 0.0000, 0.0000) 10 O 1.247479 1.556310 21.417536 ( 0.0000, 0.0000, 0.0000) 11 O 5.154627 1.557923 21.417634 ( 0.0000, 0.0000, 0.0000) 12 O 0.022531 0.053454 25.768641 ( 0.0000, 0.0000, 0.0000) 13 O 4.433670 1.592613 24.659605 ( 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 3.198361 3.102337 20.152472 ( 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 0.005479 3.126579 23.377443 ( 0.0000, 0.0000, 0.0000) 23 O 3.199971 3.126747 22.599515 ( 0.0000, 0.0000, 0.0000) 24 O 1.239335 4.679673 21.402380 ( 0.0000, 0.0000, 0.0000) 25 O 5.162305 4.678694 21.404814 ( 0.0000, 0.0000, 0.0000) 26 O 0.021057 3.117433 26.027984 ( 0.0000, 0.0000, 0.0000) 27 O 4.466891 4.589008 24.697975 ( 0.0000, 0.0000, 0.0000) 28 O 1.957448 4.591171 24.688516 ( 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 3.198635 6.250591 20.160369 ( 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 0.008396 6.265230 23.393186 ( 0.0000, 0.0000, 0.0000) 38 O 3.205276 6.231066 22.576434 ( 0.0000, 0.0000, 0.0000) 39 O 1.245638 7.790168 21.419921 ( 0.0000, 0.0000, 0.0000) 40 O 5.157667 7.788330 21.415298 ( 0.0000, 0.0000, 0.0000) 41 O 0.021613 6.191054 25.778590 ( 0.0000, 0.0000, 0.0000) 42 O 4.437209 7.775924 24.742181 ( 0.0000, 0.0000, 0.0000) 43 O 1.987906 7.768078 24.714657 ( 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 0.003757 0.009711 21.436818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201280 1.511001 21.427358 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209973 -0.041349 24.887325 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012922 1.656216 24.754295 ( 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 0.003877 3.116345 21.413750 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200945 4.710221 21.388847 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209290 3.122339 24.456543 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013027 4.587100 24.779334 ( 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 0.003712 6.235423 21.446943 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201427 7.795950 21.456255 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.016012 7.806397 24.704369 ( 0.0000, 0.0000, 0.0000) 70 O 3.208065 6.148588 26.802395 ( 0.0000, 0.0000, 0.0000) 71 O 3.166942 0.120955 26.570198 ( 0.0000, 0.0000, 0.0000) 72 O 1.980181 1.597624 24.640867 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202895 6.175746 25.166003 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:40:45 -3.29 +inf -530.732443 3 1 iter: 2 10:41:47 -2.59 -2.64 -539.052655 3 1 iter: 3 10:42:48 -2.72 -1.66 -530.674351 3 1 iter: 4 10:43:49 -3.55 -3.33 -530.673178 3 1 iter: 5 10:44:50 -4.16 -3.26 -530.668966 3 1 iter: 6 10:45:51 -4.55 -3.69 -530.667358 3 1 iter: 7 10:46:52 -5.05 -3.89 -530.667041 2 1 iter: 8 10:47:53 -5.52 -4.00 -530.667433 2 1 iter: 9 10:48:54 -5.82 -3.89 -530.666780 2 1 iter: 10 10:49:54 -6.06 -4.16 -530.666549 2 1 iter: 11 10:50:55 -6.26 -4.31 -530.666584 2 1 iter: 12 10:51:56 -6.44 -4.34 -530.666361 2 1 iter: 13 10:52:57 -6.72 -4.20 -530.666199 2 1 iter: 14 10:53:58 -7.03 -4.20 -530.666573 2 1 iter: 15 10:54:59 -7.20 -4.56 -530.666318 2 1 iter: 16 10:56:00 -7.38 -4.46 -530.666328 2 1 iter: 17 10:57:02 -7.62 -4.50 -530.666417 2 1 Converged after 17 iterations. Dipole moment: (-66.976565, -57.909737, -0.474948) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.414696 Potential: -572.788438 External: +0.000000 XC: -389.098422 Entropy (-ST): -1.752371 Local: +23.681932 -------------------------- Free energy: -531.542603 Extrapolated: -530.666417 Dipole-layer corrected work functions: 5.683129, 7.124082 eV Fermi level: -6.40361 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49261 0.47260 0 339 -6.47540 0.44811 0 340 -6.43474 0.38481 0 341 -6.37486 0.28575 1 338 -6.47229 0.44350 1 339 -6.42658 0.37145 1 340 -6.38509 0.30256 1 341 -6.37652 0.28847 No gap Forces in eV/Ang: 0 O 0.00024 0.01581 -0.31278 1 O -0.00079 -0.00698 0.50071 2 O -0.45698 -0.00480 -0.66151 3 O 0.45692 -0.00483 -0.66162 4 O -0.00058 0.00631 0.03152 5 O 0.00965 0.03969 0.44930 6 O 0.00577 0.01575 -0.09007 7 O -0.00579 0.01516 -0.08670 8 O -0.02253 -0.06958 0.01263 9 O -0.02058 -0.00262 0.00513 10 O -0.01540 -0.00440 0.01997 11 O 0.00017 -0.01815 0.01476 12 O -0.03500 -0.03513 0.07645 13 O -0.02324 -0.04349 -0.03338 14 O 0.00010 0.01044 -0.34123 15 O -0.00021 0.03200 0.42526 16 O -0.45608 -0.00145 -0.65418 17 O 0.45638 -0.00161 -0.65427 18 O 0.00539 0.00578 0.03729 19 O 0.00805 -0.01889 0.37867 20 O -0.04883 -0.00830 -0.01372 21 O 0.04845 -0.00804 -0.01207 22 O -0.00463 0.01415 -0.01127 23 O 0.02677 0.00850 -0.06036 24 O -0.00877 -0.00506 0.02329 25 O 0.01154 -0.00057 0.01787 26 O -0.01253 -0.02746 0.01761 27 O -0.01157 -0.03242 0.01447 28 O -0.03819 0.00494 0.04389 29 O 0.00011 -0.00431 -0.31653 30 O -0.00057 -0.00589 0.48984 31 O -0.45735 0.00583 -0.65620 32 O 0.45702 0.00591 -0.65666 33 O 0.00271 -0.02287 0.07317 34 O 0.00820 0.08587 0.44980 35 O 0.00090 0.01002 -0.06031 36 O 0.00027 0.01059 -0.05585 37 O 0.00047 0.00706 -0.00898 38 O -0.00654 -0.00163 -0.03237 39 O -0.01579 -0.00575 0.01574 40 O 0.01170 -0.00086 0.04253 41 O -0.02224 0.03175 -0.01068 42 O -0.01796 -0.03574 0.01004 43 O -0.03320 -0.02379 0.06277 44 O 0.00022 -0.00761 1.43481 45 O -0.00005 -0.00469 1.41976 46 O -0.00008 0.00540 1.40890 47 Ru 0.00001 0.00860 1.63640 48 Ru 0.00030 0.02132 -2.41074 49 Ru 0.00261 0.05173 0.00670 50 Ru -0.00171 -0.03473 -0.33794 51 Ru -0.01239 -0.01135 0.02087 52 Ru -0.01039 -0.00241 -0.00101 53 Ru -0.02376 0.00108 0.02070 54 Ru 0.00614 -0.03408 0.00489 55 Ru -0.00012 -0.00160 1.65109 56 Ru -0.00007 0.01146 -2.36553 57 Ru 0.00078 -0.12900 0.23619 58 Ru -0.00001 0.05651 -0.33031 59 Ru -0.01754 -0.00333 -0.03147 60 Ru -0.00196 -0.01812 -0.01248 61 Ru 0.02654 -0.00385 0.08877 62 Ru 0.01249 0.02393 0.02565 63 Ru 0.00001 -0.00571 1.63694 64 Ru 0.00084 -0.04081 -2.40768 65 Ru 0.00065 0.09525 0.01534 66 Ru -0.00348 -0.05199 -0.29691 67 Ru -0.00041 -0.00677 -0.02237 68 Ru -0.00048 0.03381 -0.00754 69 Ru -0.03155 0.00459 -0.00336 70 O -0.01096 -0.00256 0.03318 71 O 0.04093 0.04551 0.03130 72 O 0.01273 -0.01008 0.00153 73 Ti 0.06739 0.00647 -0.04110 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200039 0.002130 20.144649 ( 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 0.006050 -0.001632 23.394937 ( 0.0000, 0.0000, 0.0000) 9 O 3.207938 0.008032 22.764024 ( 0.0000, 0.0000, 0.0000) 10 O 1.247032 1.555978 21.417689 ( 0.0000, 0.0000, 0.0000) 11 O 5.154573 1.557155 21.418001 ( 0.0000, 0.0000, 0.0000) 12 O 0.021136 0.051701 25.771070 ( 0.0000, 0.0000, 0.0000) 13 O 4.433771 1.592058 24.660730 ( 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 3.198769 3.102013 20.152008 ( 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 0.004490 3.127094 23.379166 ( 0.0000, 0.0000, 0.0000) 23 O 3.200184 3.126871 22.599919 ( 0.0000, 0.0000, 0.0000) 24 O 1.239474 4.679541 21.403156 ( 0.0000, 0.0000, 0.0000) 25 O 5.162222 4.678690 21.405588 ( 0.0000, 0.0000, 0.0000) 26 O 0.020402 3.116002 26.028946 ( 0.0000, 0.0000, 0.0000) 27 O 4.466749 4.589707 24.700503 ( 0.0000, 0.0000, 0.0000) 28 O 1.956705 4.590691 24.691393 ( 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 3.198968 6.251841 20.161321 ( 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 0.008159 6.264210 23.394270 ( 0.0000, 0.0000, 0.0000) 38 O 3.205127 6.231022 22.575963 ( 0.0000, 0.0000, 0.0000) 39 O 1.245392 7.790107 21.419795 ( 0.0000, 0.0000, 0.0000) 40 O 5.157888 7.788388 21.416194 ( 0.0000, 0.0000, 0.0000) 41 O 0.019707 6.191836 25.778559 ( 0.0000, 0.0000, 0.0000) 42 O 4.435986 7.774618 24.742913 ( 0.0000, 0.0000, 0.0000) 43 O 1.987061 7.768219 24.717415 ( 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 0.003680 0.009432 21.437365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201145 1.510745 21.427728 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209393 -0.042648 24.889012 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013056 1.655052 24.755430 ( 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 0.003637 3.116272 21.415187 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201144 4.710202 21.388830 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209143 3.121909 24.457309 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012527 4.586523 24.780506 ( 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 0.003806 6.235075 21.447937 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201504 7.796764 21.457341 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.014950 7.806136 24.706494 ( 0.0000, 0.0000, 0.0000) 70 O 3.207463 6.148125 26.804288 ( 0.0000, 0.0000, 0.0000) 71 O 3.169162 0.123194 26.571461 ( 0.0000, 0.0000, 0.0000) 72 O 1.979960 1.595969 24.642355 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.202354 6.174628 25.168214 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:59:13 -3.50 +inf -530.671767 2 1 iter: 2 11:00:15 -3.96 -3.43 -530.866473 3 1 iter: 3 11:01:16 -4.20 -2.41 -530.669219 3 1 iter: 4 11:02:17 -5.17 -3.68 -530.667262 3 1 iter: 5 11:03:18 -5.64 -3.75 -530.667456 3 1 iter: 6 11:04:19 -5.67 -3.88 -530.667701 2 1 iter: 7 11:05:20 -6.09 -3.99 -530.667778 2 1 iter: 8 11:06:21 -6.43 -4.12 -530.667704 2 1 iter: 9 11:07:22 -6.40 -4.17 -530.667784 2 1 iter: 10 11:08:23 -6.38 -4.27 -530.667482 2 1 iter: 11 11:09:23 -6.98 -4.55 -530.667572 2 1 iter: 12 11:10:24 -7.38 -4.65 -530.667620 2 1 iter: 13 11:11:25 -7.50 -4.55 -530.667457 2 1 Converged after 13 iterations. Dipole moment: (-66.633056, -57.669625, -0.474063) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.209333 Potential: -572.628052 External: +0.000000 XC: -389.054188 Entropy (-ST): -1.752938 Local: +23.681919 -------------------------- Free energy: -531.543926 Extrapolated: -530.667457 Dipole-layer corrected work functions: 5.683814, 7.122082 eV Fermi level: -6.40295 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49244 0.47327 0 339 -6.47484 0.44825 0 340 -6.43413 0.38488 0 341 -6.37424 0.28582 1 338 -6.47110 0.44271 1 339 -6.42612 0.37178 1 340 -6.38448 0.30264 1 341 -6.37624 0.28908 No gap Forces in eV/Ang: 0 O 0.00025 0.01605 -0.31412 1 O -0.00093 -0.00653 0.50263 2 O -0.45669 -0.00464 -0.66237 3 O 0.45658 -0.00467 -0.66254 4 O -0.00246 0.01554 0.03346 5 O 0.00899 0.03912 0.45319 6 O 0.00645 0.01533 -0.09177 7 O -0.00612 0.01486 -0.08730 8 O -0.02006 -0.06523 0.01603 9 O -0.01506 -0.01000 0.01078 10 O -0.01048 -0.00223 0.02575 11 O -0.00058 -0.01285 0.01828 12 O -0.03767 -0.02684 0.07941 13 O -0.02161 -0.03642 -0.03750 14 O 0.00015 0.00977 -0.34270 15 O -0.00039 0.03238 0.42613 16 O -0.45581 -0.00149 -0.65493 17 O 0.45606 -0.00165 -0.65507 18 O 0.00079 0.00670 0.04355 19 O 0.00780 -0.01834 0.38969 20 O -0.04929 -0.00695 -0.01304 21 O 0.04921 -0.00679 -0.01033 22 O 0.00011 0.00542 -0.01553 23 O 0.02251 0.00563 -0.05091 24 O -0.01045 -0.00746 0.02204 25 O 0.01329 -0.00182 0.01302 26 O -0.01076 -0.02446 0.01074 27 O -0.02984 -0.04343 0.00634 28 O -0.02835 -0.00014 0.03609 29 O 0.00014 -0.00417 -0.31764 30 O -0.00070 -0.00622 0.49149 31 O -0.45710 0.00570 -0.65704 32 O 0.45677 0.00577 -0.65752 33 O 0.00215 -0.03871 0.05650 34 O 0.00781 0.08366 0.45488 35 O 0.00191 0.00916 -0.06263 36 O -0.00052 0.00966 -0.05772 37 O 0.00279 0.01353 -0.01638 38 O -0.00829 0.00261 -0.02580 39 O -0.01236 -0.00628 0.02529 40 O 0.00890 -0.00193 0.04636 41 O -0.02200 0.01611 0.00268 42 O -0.01384 -0.03698 0.00932 43 O -0.02730 -0.03148 0.06504 44 O 0.00016 -0.00787 1.43581 45 O -0.00006 -0.00422 1.42009 46 O -0.00013 0.00526 1.40937 47 Ru -0.00001 0.00870 1.63523 48 Ru 0.00046 0.02220 -2.41327 49 Ru 0.00324 0.04979 0.00680 50 Ru -0.00187 -0.03259 -0.33417 51 Ru -0.01105 -0.01057 0.01966 52 Ru -0.01163 0.00530 -0.00659 53 Ru -0.01989 0.01748 0.00664 54 Ru -0.00463 -0.03908 0.00298 55 Ru -0.00011 -0.00143 1.64967 56 Ru 0.00016 0.01097 -2.36814 57 Ru 0.00116 -0.13017 0.23331 58 Ru -0.00028 0.05619 -0.32587 59 Ru -0.01619 -0.00724 -0.04823 60 Ru -0.00570 -0.01434 -0.01399 61 Ru 0.02786 -0.00901 0.08855 62 Ru 0.01225 0.02497 0.02995 63 Ru -0.00002 -0.00597 1.63547 64 Ru 0.00095 -0.04143 -2.40986 65 Ru 0.00105 0.09805 0.02603 66 Ru -0.00349 -0.05346 -0.29371 67 Ru -0.00136 -0.00245 -0.02986 68 Ru -0.00171 0.01905 -0.02242 69 Ru -0.03084 -0.00364 -0.03369 70 O -0.00860 0.00066 0.04279 71 O 0.03329 0.03160 0.03428 72 O 0.01530 0.00384 -0.00226 73 Ti 0.06162 0.01032 -0.05987 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200766 0.001086 20.144820 ( 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 0.006113 -0.005114 23.398979 ( 0.0000, 0.0000, 0.0000) 9 O 3.205711 0.010374 22.766832 ( 0.0000, 0.0000, 0.0000) 10 O 1.245990 1.555155 21.418326 ( 0.0000, 0.0000, 0.0000) 11 O 5.154231 1.555180 21.419585 ( 0.0000, 0.0000, 0.0000) 12 O 0.017094 0.046145 25.779239 ( 0.0000, 0.0000, 0.0000) 13 O 4.434488 1.590547 24.664341 ( 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 3.199737 3.101174 20.151584 ( 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 0.002045 3.127548 23.384072 ( 0.0000, 0.0000, 0.0000) 23 O 3.200385 3.127147 22.601796 ( 0.0000, 0.0000, 0.0000) 24 O 1.239596 4.678724 21.405788 ( 0.0000, 0.0000, 0.0000) 25 O 5.162171 4.678170 21.408410 ( 0.0000, 0.0000, 0.0000) 26 O 0.019198 3.111861 26.030050 ( 0.0000, 0.0000, 0.0000) 27 O 4.465422 4.590455 24.707527 ( 0.0000, 0.0000, 0.0000) 28 O 1.954548 4.588519 24.699864 ( 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 3.199982 6.253975 20.163710 ( 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 0.007637 6.261064 23.397035 ( 0.0000, 0.0000, 0.0000) 38 O 3.204533 6.231050 22.575397 ( 0.0000, 0.0000, 0.0000) 39 O 1.244749 7.789645 21.419963 ( 0.0000, 0.0000, 0.0000) 40 O 5.158367 7.788470 21.419460 ( 0.0000, 0.0000, 0.0000) 41 O 0.013632 6.193495 25.779825 ( 0.0000, 0.0000, 0.0000) 42 O 4.432299 7.770756 24.744203 ( 0.0000, 0.0000, 0.0000) 43 O 1.984727 7.767913 24.725528 ( 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 0.003492 0.008619 21.438866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200598 1.510581 21.429096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208017 -0.045317 24.892679 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013291 1.650223 24.758497 ( 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 0.003034 3.115618 21.418760 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201509 4.710067 21.389134 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208905 3.120361 24.460597 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.010905 4.585301 24.784031 ( 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 0.003982 6.234017 21.450492 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201543 7.798383 21.459747 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.011768 7.804677 24.711265 ( 0.0000, 0.0000, 0.0000) 70 O 3.205998 6.147179 26.808645 ( 0.0000, 0.0000, 0.0000) 71 O 3.174112 0.131003 26.574433 ( 0.0000, 0.0000, 0.0000) 72 O 1.979533 1.592629 24.646728 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200035 6.171566 25.172388 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:13:36 -2.62 +inf -530.975317 3 1 iter: 2 11:14:37 -2.00 -2.36 -563.506200 3 1 iter: 3 11:15:38 -2.21 -1.41 -530.773459 4 1 iter: 4 11:16:39 -2.87 -2.63 -530.685916 3 1 iter: 5 11:17:40 -3.55 -2.97 -530.675122 3 1 iter: 6 11:18:42 -3.93 -3.15 -530.670225 3 1 iter: 7 11:19:42 -4.39 -3.42 -530.668707 2 1 iter: 8 11:20:43 -4.57 -3.51 -530.670421 2 1 iter: 9 11:21:44 -5.22 -3.50 -530.668974 2 1 iter: 10 11:22:45 -5.39 -3.74 -530.669002 2 1 iter: 11 11:23:46 -5.48 -3.81 -530.668388 3 1 iter: 12 11:24:47 -5.80 -4.00 -530.668445 2 1 iter: 13 11:25:48 -6.07 -4.22 -530.667849 2 1 iter: 14 11:26:49 -6.43 -3.83 -530.668361 2 1 iter: 15 11:27:50 -6.73 -4.21 -530.668272 2 1 iter: 16 11:28:51 -6.91 -4.37 -530.668165 2 1 iter: 17 11:29:52 -7.08 -4.32 -530.668267 2 1 iter: 18 11:30:53 -7.18 -4.54 -530.668232 2 1 iter: 19 11:31:54 -7.08 -4.45 -530.668126 2 1 iter: 20 11:32:55 -7.27 -4.49 -530.668364 2 1 iter: 21 11:33:56 -7.32 -4.60 -530.668328 2 1 iter: 22 11:34:57 -7.53 -4.84 -530.668234 2 1 Converged after 22 iterations. Dipole moment: (-65.682317, -57.084777, -0.474742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.302246 Potential: -571.876412 External: +0.000000 XC: -388.894180 Entropy (-ST): -1.755698 Local: +23.677962 -------------------------- Free energy: -531.546083 Extrapolated: -530.668234 Dipole-layer corrected work functions: 5.683683, 7.124009 eV Fermi level: -6.40385 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49369 0.47375 0 339 -6.47473 0.44676 0 340 -6.43482 0.38454 0 341 -6.37523 0.28596 1 338 -6.47162 0.44216 1 339 -6.42793 0.37328 1 340 -6.38574 0.30324 1 341 -6.37799 0.29048 No gap Forces in eV/Ang: 0 O 0.00024 0.01634 -0.31512 1 O -0.00141 -0.00598 0.50406 2 O -0.45603 -0.00473 -0.66311 3 O 0.45584 -0.00474 -0.66346 4 O -0.00908 0.03138 0.03984 5 O 0.00687 0.03745 0.46699 6 O 0.00786 0.01482 -0.09300 7 O -0.00683 0.01443 -0.08701 8 O -0.01341 -0.05619 0.02101 9 O 0.00141 -0.02449 0.00714 10 O 0.00062 0.00056 0.03139 11 O 0.00142 -0.00125 0.01819 12 O -0.02303 0.00393 0.03292 13 O -0.02906 -0.01770 -0.04974 14 O 0.00028 0.00841 -0.34161 15 O -0.00090 0.03283 0.42656 16 O -0.45517 -0.00152 -0.65531 17 O 0.45528 -0.00168 -0.65559 18 O -0.00944 0.01236 0.05735 19 O 0.00666 -0.02066 0.41787 20 O -0.04969 -0.00578 -0.01324 21 O 0.05036 -0.00548 -0.00923 22 O 0.01963 -0.00731 -0.04785 23 O 0.02139 -0.00173 -0.03882 24 O -0.01908 -0.00467 0.01525 25 O 0.01551 0.00290 -0.00295 26 O -0.01099 -0.02053 0.00935 27 O -0.05281 -0.06170 -0.02349 28 O -0.00796 -0.01783 0.02479 29 O 0.00018 -0.00411 -0.31701 30 O -0.00122 -0.00662 0.49447 31 O -0.45652 0.00578 -0.65770 32 O 0.45619 0.00585 -0.65825 33 O -0.00096 -0.06747 0.02185 34 O 0.00657 0.08209 0.47264 35 O 0.00186 0.00845 -0.06423 36 O -0.00014 0.00855 -0.05820 37 O -0.00061 0.02455 -0.03239 38 O -0.00672 0.00487 -0.01132 39 O -0.00548 -0.00680 0.03351 40 O 0.00249 -0.00529 0.04177 41 O -0.01424 -0.01797 0.02566 42 O 0.02686 -0.02606 0.00079 43 O -0.02981 -0.04557 0.04210 44 O 0.00004 -0.00846 1.43812 45 O -0.00012 -0.00408 1.42150 46 O -0.00021 0.00583 1.41109 47 Ru -0.00004 0.00879 1.63369 48 Ru 0.00079 0.02278 -2.41237 49 Ru 0.00527 0.04377 0.01286 50 Ru -0.00248 -0.02641 -0.32393 51 Ru -0.01247 -0.01232 0.02029 52 Ru -0.00778 0.00467 -0.01006 53 Ru -0.02072 0.04515 0.03053 54 Ru -0.02453 -0.02749 0.03228 55 Ru -0.00004 -0.00170 1.64786 56 Ru 0.00071 0.01001 -2.36565 57 Ru 0.00314 -0.13448 0.23128 58 Ru -0.00141 0.05468 -0.31839 59 Ru -0.01866 -0.00760 -0.06203 60 Ru -0.00635 -0.00308 0.00010 61 Ru 0.02926 -0.01233 0.09330 62 Ru -0.00111 0.01626 0.04885 63 Ru -0.00009 -0.00579 1.63354 64 Ru 0.00119 -0.04140 -2.40796 65 Ru 0.00277 0.10766 0.04215 66 Ru -0.00339 -0.05640 -0.28464 67 Ru -0.00509 -0.00106 -0.03359 68 Ru 0.00026 0.00034 -0.04479 69 Ru -0.03003 -0.01487 -0.02397 70 O 0.00578 0.00642 0.02670 71 O 0.02487 -0.02165 0.01261 72 O 0.01666 0.03592 -0.01568 73 Ti 0.06441 0.02444 -0.03875 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200857 0.001149 20.145279 ( 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 0.005792 -0.007195 23.400959 ( 0.0000, 0.0000, 0.0000) 9 O 3.205530 0.010775 22.767192 ( 0.0000, 0.0000, 0.0000) 10 O 1.245683 1.554837 21.419081 ( 0.0000, 0.0000, 0.0000) 11 O 5.154105 1.554449 21.420274 ( 0.0000, 0.0000, 0.0000) 12 O 0.015285 0.044437 25.782187 ( 0.0000, 0.0000, 0.0000) 13 O 4.434387 1.589690 24.664762 ( 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 3.199881 3.101122 20.152136 ( 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 0.001420 3.127891 23.385124 ( 0.0000, 0.0000, 0.0000) 23 O 3.200669 3.127090 22.602282 ( 0.0000, 0.0000, 0.0000) 24 O 1.239371 4.678474 21.406796 ( 0.0000, 0.0000, 0.0000) 25 O 5.162269 4.678257 21.408886 ( 0.0000, 0.0000, 0.0000) 26 O 0.018394 3.110193 26.031981 ( 0.0000, 0.0000, 0.0000) 27 O 4.464133 4.590109 24.709459 ( 0.0000, 0.0000, 0.0000) 28 O 1.953714 4.587446 24.702742 ( 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 3.200298 6.253914 20.164517 ( 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 0.007441 6.260221 23.397723 ( 0.0000, 0.0000, 0.0000) 38 O 3.204351 6.231202 22.575294 ( 0.0000, 0.0000, 0.0000) 39 O 1.244607 7.789480 21.420572 ( 0.0000, 0.0000, 0.0000) 40 O 5.158546 7.788464 21.421084 ( 0.0000, 0.0000, 0.0000) 41 O 0.011263 6.193552 25.780806 ( 0.0000, 0.0000, 0.0000) 42 O 4.431190 7.768920 24.745019 ( 0.0000, 0.0000, 0.0000) 43 O 1.983670 7.767099 24.728939 ( 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 0.003302 0.008232 21.439825 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200420 1.510642 21.429644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207320 -0.045697 24.894934 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012786 1.648804 24.760440 ( 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 0.002702 3.115400 21.419439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201594 4.710119 21.389466 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208739 3.119524 24.462284 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.010031 4.584243 24.785999 ( 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 0.004025 6.233689 21.451197 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201613 7.798836 21.460135 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.010246 7.803687 24.712949 ( 0.0000, 0.0000, 0.0000) 70 O 3.205738 6.147217 26.810725 ( 0.0000, 0.0000, 0.0000) 71 O 3.175985 0.132483 26.575883 ( 0.0000, 0.0000, 0.0000) 72 O 1.979477 1.591576 24.647941 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199708 6.170693 25.174858 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:37:08 -3.41 +inf -530.683439 3 1 iter: 2 11:38:10 -3.40 -3.06 -531.879609 2 1 iter: 3 11:39:11 -3.59 -2.03 -530.676217 3 1 iter: 4 11:40:12 -4.35 -3.26 -530.669526 3 1 iter: 5 11:41:13 -4.87 -3.52 -530.668958 3 1 iter: 6 11:42:14 -5.34 -3.88 -530.668622 2 1 iter: 7 11:43:14 -5.69 -3.96 -530.668775 2 1 iter: 8 11:44:15 -5.95 -4.17 -530.669385 2 1 iter: 9 11:45:16 -6.64 -4.06 -530.668952 2 1 iter: 10 11:46:17 -6.62 -4.19 -530.668932 2 1 iter: 11 11:47:18 -6.46 -4.32 -530.669251 2 1 iter: 12 11:48:19 -6.81 -4.42 -530.669044 2 1 iter: 13 11:49:19 -7.34 -4.73 -530.669099 2 1 iter: 14 11:50:20 -7.73 -4.78 -530.669113 2 1 Converged after 14 iterations. Dipole moment: (-65.221584, -56.821814, -0.474367) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.941440 Potential: -571.591797 External: +0.000000 XC: -388.821602 Entropy (-ST): -1.756062 Local: +23.680877 -------------------------- Free energy: -531.547144 Extrapolated: -530.669113 Dipole-layer corrected work functions: 5.683068, 7.122258 eV Fermi level: -6.40266 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49238 0.47358 0 339 -6.47334 0.44646 0 340 -6.43367 0.38460 0 341 -6.37407 0.28600 1 338 -6.47040 0.44210 1 339 -6.42716 0.37396 1 340 -6.38486 0.30374 1 341 -6.37697 0.29075 No gap Forces in eV/Ang: 0 O 0.00020 0.01629 -0.31522 1 O -0.00144 -0.00584 0.50563 2 O -0.45586 -0.00472 -0.66217 3 O 0.45564 -0.00473 -0.66253 4 O -0.01078 0.02996 0.03429 5 O 0.00612 0.03576 0.47633 6 O 0.00763 0.01486 -0.09126 7 O -0.00638 0.01449 -0.08461 8 O -0.00603 -0.04004 0.02399 9 O -0.00352 -0.03150 0.01922 10 O 0.00293 0.00100 0.03217 11 O 0.00201 0.00160 0.02028 12 O -0.01690 0.01637 0.01143 13 O -0.02762 -0.01294 -0.04799 14 O 0.00033 0.00749 -0.34155 15 O -0.00092 0.03268 0.42763 16 O -0.45501 -0.00163 -0.65439 17 O 0.45508 -0.00180 -0.65469 18 O -0.01225 0.01542 0.05029 19 O 0.00609 -0.02153 0.42588 20 O -0.05012 -0.00564 -0.01036 21 O 0.05087 -0.00509 -0.00527 22 O 0.02294 -0.01756 -0.03694 23 O 0.01696 -0.00042 -0.01475 24 O -0.01281 -0.00522 0.00977 25 O 0.00996 -0.00118 -0.00665 26 O -0.01091 -0.02449 -0.00051 27 O -0.04755 -0.06221 -0.01712 28 O -0.00884 -0.01692 0.03726 29 O 0.00016 -0.00364 -0.31648 30 O -0.00133 -0.00668 0.49591 31 O -0.45634 0.00587 -0.65677 32 O 0.45603 0.00596 -0.65732 33 O -0.00267 -0.06415 0.00609 34 O 0.00651 0.08156 0.47946 35 O 0.00177 0.00814 -0.06171 36 O 0.00012 0.00792 -0.05551 37 O 0.00085 0.01906 -0.02409 38 O -0.01055 0.00572 -0.00401 39 O -0.00291 -0.00527 0.03090 40 O -0.00071 -0.00425 0.03322 41 O -0.01430 -0.03299 0.02977 42 O 0.02565 -0.01061 -0.00124 43 O -0.03429 -0.03909 0.03390 44 O -0.00003 -0.00832 1.43916 45 O -0.00012 -0.00420 1.42258 46 O -0.00025 0.00590 1.41206 47 Ru -0.00005 0.00901 1.63494 48 Ru 0.00093 0.02269 -2.40865 49 Ru 0.00551 0.04418 0.01957 50 Ru -0.00239 -0.02641 -0.31840 51 Ru -0.00653 -0.00909 0.02292 52 Ru -0.00816 0.00412 -0.00636 53 Ru -0.02223 0.01824 -0.00941 54 Ru -0.01882 -0.01991 0.01626 55 Ru -0.00003 -0.00205 1.64877 56 Ru 0.00085 0.00970 -2.36135 57 Ru 0.00323 -0.13462 0.24000 58 Ru -0.00151 0.05515 -0.31267 59 Ru -0.01432 -0.01080 -0.05966 60 Ru -0.01060 -0.00824 0.01019 61 Ru 0.01710 -0.00474 0.05681 62 Ru 0.00011 0.01491 0.04684 63 Ru -0.00011 -0.00567 1.63440 64 Ru 0.00125 -0.04099 -2.40393 65 Ru 0.00311 0.10717 0.05165 66 Ru -0.00321 -0.05639 -0.27895 67 Ru -0.00320 0.00488 -0.03411 68 Ru -0.00157 -0.00513 -0.03760 69 Ru -0.01460 -0.01132 -0.02625 70 O 0.00908 0.00529 0.04835 71 O 0.02605 -0.02360 0.03894 72 O 0.00341 0.03432 -0.01442 73 Ti 0.05113 0.02930 -0.06306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200802 0.002218 20.147629 ( 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 0.005380 -0.012927 23.407145 ( 0.0000, 0.0000, 0.0000) 9 O 3.205052 0.011138 22.768445 ( 0.0000, 0.0000, 0.0000) 10 O 1.245194 1.554073 21.421850 ( 0.0000, 0.0000, 0.0000) 11 O 5.153715 1.552767 21.422856 ( 0.0000, 0.0000, 0.0000) 12 O 0.010452 0.040046 25.789886 ( 0.0000, 0.0000, 0.0000) 13 O 4.433992 1.587189 24.665477 ( 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 3.199832 3.101546 20.155148 ( 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 0.000661 3.127630 23.387524 ( 0.0000, 0.0000, 0.0000) 23 O 3.201180 3.126875 22.605147 ( 0.0000, 0.0000, 0.0000) 24 O 1.238544 4.677583 21.409839 ( 0.0000, 0.0000, 0.0000) 25 O 5.162564 4.678190 21.410290 ( 0.0000, 0.0000, 0.0000) 26 O 0.016417 3.105213 26.037619 ( 0.0000, 0.0000, 0.0000) 27 O 4.459657 4.587412 24.714411 ( 0.0000, 0.0000, 0.0000) 28 O 1.950607 4.583530 24.711768 ( 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 3.201103 6.251861 20.166592 ( 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 0.007102 6.257729 23.399480 ( 0.0000, 0.0000, 0.0000) 38 O 3.203529 6.231864 22.575951 ( 0.0000, 0.0000, 0.0000) 39 O 1.244375 7.788931 21.423115 ( 0.0000, 0.0000, 0.0000) 40 O 5.158867 7.788464 21.426263 ( 0.0000, 0.0000, 0.0000) 41 O 0.004144 6.191955 25.785288 ( 0.0000, 0.0000, 0.0000) 42 O 4.428480 7.763892 24.746946 ( 0.0000, 0.0000, 0.0000) 43 O 1.979903 7.764069 24.739088 ( 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 0.002890 0.007212 21.443150 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199888 1.511203 21.432015 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205144 -0.046955 24.900123 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011143 1.644752 24.766249 ( 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 0.001859 3.114437 21.420434 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201521 4.709875 21.391899 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207668 3.117084 24.467282 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006945 4.580897 24.792479 ( 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 0.004162 6.233008 21.452637 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201740 7.799524 21.460852 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.006069 7.800227 24.717260 ( 0.0000, 0.0000, 0.0000) 70 O 3.205415 6.147610 26.817197 ( 0.0000, 0.0000, 0.0000) 71 O 3.180864 0.136927 26.580725 ( 0.0000, 0.0000, 0.0000) 72 O 1.978937 1.589785 24.651727 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198134 6.168784 25.180646 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:52:32 -2.47 +inf -531.178174 3 1 iter: 2 11:53:33 -1.69 -2.22 -584.677799 31 1 iter: 3 11:54:33 -2.03 -1.28 -533.348624 4 1 iter: 4 11:55:34 -2.27 -1.93 -530.699788 4 1 iter: 5 11:56:35 -3.01 -2.97 -530.689769 3 1 iter: 6 11:57:36 -3.57 -3.01 -530.676986 3 1 iter: 7 11:58:37 -3.83 -3.38 -530.675925 3 1 iter: 8 11:59:38 -4.55 -3.13 -530.685574 3 1 iter: 9 12:00:39 -4.82 -3.08 -530.674965 2 1 iter: 10 12:01:40 -4.86 -3.38 -530.674657 3 1 iter: 11 12:02:41 -5.16 -3.38 -530.674692 3 1 iter: 12 12:03:42 -5.29 -3.36 -530.673007 3 1 iter: 13 12:04:43 -5.35 -3.52 -530.670095 3 1 iter: 14 12:05:43 -5.69 -3.72 -530.671718 3 1 iter: 15 12:06:44 -5.50 -3.69 -530.669996 2 1 iter: 16 12:07:45 -6.03 -3.75 -530.670173 2 1 iter: 17 12:08:46 -6.14 -4.09 -530.670002 2 1 iter: 18 12:09:47 -6.42 -3.94 -530.670262 2 1 iter: 19 12:10:48 -6.71 -4.12 -530.670375 2 1 iter: 20 12:11:49 -7.05 -4.50 -530.670315 2 1 iter: 21 12:12:50 -6.83 -4.45 -530.670607 2 1 iter: 22 12:13:51 -7.02 -4.42 -530.670527 2 1 iter: 23 12:14:52 -7.42 -4.54 -530.670381 2 1 Converged after 23 iterations. Dipole moment: (-63.991065, -56.116378, -0.474284) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.622240 Potential: -570.532868 External: +0.000000 XC: -388.566970 Entropy (-ST): -1.758229 Local: +23.686331 -------------------------- Free energy: -531.549496 Extrapolated: -530.670381 Dipole-layer corrected work functions: 5.683602, 7.122538 eV Fermi level: -6.40307 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49224 0.47283 0 339 -6.47376 0.44648 0 340 -6.43408 0.38460 0 341 -6.37454 0.28611 1 338 -6.47037 0.44145 1 339 -6.42829 0.37514 1 340 -6.38575 0.30454 1 341 -6.37798 0.29173 No gap Forces in eV/Ang: 0 O 0.00019 0.01593 -0.31545 1 O -0.00147 -0.00621 0.50861 2 O -0.45609 -0.00440 -0.66324 3 O 0.45580 -0.00439 -0.66361 4 O -0.01531 0.02258 0.02073 5 O 0.00433 0.03390 0.50051 6 O 0.00565 0.01587 -0.08987 7 O -0.00437 0.01530 -0.08322 8 O 0.00600 -0.01185 -0.01088 9 O -0.01038 -0.04302 0.03546 10 O 0.00512 -0.00259 0.02297 11 O 0.00252 0.00116 0.01962 12 O -0.01163 0.02732 -0.02546 13 O -0.03233 0.00469 -0.03784 14 O 0.00055 0.00601 -0.34225 15 O -0.00090 0.03268 0.43068 16 O -0.45513 -0.00169 -0.65549 17 O 0.45511 -0.00190 -0.65581 18 O -0.01344 0.01572 0.01564 19 O 0.00440 -0.02600 0.43965 20 O -0.05138 -0.00695 -0.01089 21 O 0.05228 -0.00568 -0.00528 22 O 0.02139 -0.02659 -0.00560 23 O 0.01413 -0.00118 0.01086 24 O -0.00113 -0.00148 -0.00872 25 O 0.00015 -0.00468 -0.01351 26 O -0.02276 -0.02687 -0.01381 27 O -0.03536 -0.03455 0.00819 28 O -0.00052 0.01147 0.04272 29 O 0.00007 -0.00301 -0.31657 30 O -0.00173 -0.00717 0.49791 31 O -0.45641 0.00563 -0.65778 32 O 0.45617 0.00578 -0.65830 33 O -0.00951 -0.03380 -0.01794 34 O 0.00622 0.08266 0.49128 35 O -0.00090 0.00845 -0.05870 36 O 0.00274 0.00756 -0.05232 37 O -0.00870 0.01537 -0.00149 38 O -0.01165 0.00221 -0.00096 39 O -0.00182 -0.00073 0.00954 40 O 0.00024 -0.00773 0.00355 41 O 0.01039 -0.05989 0.02952 42 O 0.01876 0.01969 0.00299 43 O -0.03623 -0.00911 0.00091 44 O -0.00015 -0.00778 1.43664 45 O -0.00018 -0.00397 1.42069 46 O -0.00026 0.00531 1.40991 47 Ru -0.00006 0.00899 1.63380 48 Ru 0.00112 0.02222 -2.40966 49 Ru 0.00539 0.04882 0.03312 50 Ru -0.00202 -0.02876 -0.31369 51 Ru 0.00049 -0.00912 0.02721 52 Ru -0.00193 -0.00263 -0.00151 53 Ru -0.01760 -0.01611 -0.03000 54 Ru -0.01900 -0.00085 -0.02658 55 Ru 0.00004 -0.00193 1.64715 56 Ru 0.00106 0.01010 -2.36233 57 Ru 0.00324 -0.13218 0.26068 58 Ru -0.00234 0.05677 -0.31101 59 Ru -0.00390 -0.00096 -0.03005 60 Ru -0.01144 -0.00700 0.01137 61 Ru -0.00905 -0.00011 0.01437 62 Ru -0.00211 -0.00981 0.00904 63 Ru -0.00015 -0.00580 1.63265 64 Ru 0.00129 -0.04060 -2.40508 65 Ru 0.00488 0.10022 0.06222 66 Ru -0.00268 -0.05394 -0.27574 67 Ru -0.00554 0.00346 -0.01117 68 Ru 0.00056 -0.01974 -0.01838 69 Ru 0.00567 -0.00516 -0.00823 70 O 0.01800 -0.00393 0.04643 71 O 0.02875 -0.03517 0.02792 72 O -0.01543 0.01771 -0.00644 73 Ti 0.03678 0.03260 -0.04618 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200337 0.003247 20.148800 ( 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 0.004902 -0.015397 23.408986 ( 0.0000, 0.0000, 0.0000) 9 O 3.205618 0.009959 22.768406 ( 0.0000, 0.0000, 0.0000) 10 O 1.245223 1.553797 21.423500 ( 0.0000, 0.0000, 0.0000) 11 O 5.153650 1.552307 21.423873 ( 0.0000, 0.0000, 0.0000) 12 O 0.008564 0.039838 25.791207 ( 0.0000, 0.0000, 0.0000) 13 O 4.432933 1.586285 24.664060 ( 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 3.199380 3.102189 20.156677 ( 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 0.000949 3.127522 23.387413 ( 0.0000, 0.0000, 0.0000) 23 O 3.201780 3.126670 22.605708 ( 0.0000, 0.0000, 0.0000) 24 O 1.238116 4.677432 21.410366 ( 0.0000, 0.0000, 0.0000) 25 O 5.162694 4.678473 21.409563 ( 0.0000, 0.0000, 0.0000) 26 O 0.014909 3.103359 26.040896 ( 0.0000, 0.0000, 0.0000) 27 O 4.457226 4.585716 24.715196 ( 0.0000, 0.0000, 0.0000) 28 O 1.949760 4.582557 24.714276 ( 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 3.201042 6.250137 20.166592 ( 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 0.006861 6.257639 23.399732 ( 0.0000, 0.0000, 0.0000) 38 O 3.203220 6.232230 22.576132 ( 0.0000, 0.0000, 0.0000) 39 O 1.244438 7.788843 21.424411 ( 0.0000, 0.0000, 0.0000) 40 O 5.158976 7.788312 21.427887 ( 0.0000, 0.0000, 0.0000) 41 O 0.002504 6.189935 25.787325 ( 0.0000, 0.0000, 0.0000) 42 O 4.428124 7.762556 24.748118 ( 0.0000, 0.0000, 0.0000) 43 O 1.978253 7.762522 24.741901 ( 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 0.002711 0.006740 21.444916 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199801 1.511373 21.432619 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204112 -0.047099 24.901883 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009760 1.644483 24.767946 ( 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 0.001560 3.114278 21.419658 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201269 4.709839 21.392762 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206921 3.116184 24.468401 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005875 4.578899 24.794825 ( 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 0.004123 6.233019 21.452699 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201860 7.799248 21.460329 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.004874 7.798862 24.718146 ( 0.0000, 0.0000, 0.0000) 70 O 3.206019 6.148139 26.820395 ( 0.0000, 0.0000, 0.0000) 71 O 3.182641 0.135383 26.583121 ( 0.0000, 0.0000, 0.0000) 72 O 1.978547 1.589503 24.651989 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198841 6.169081 25.182940 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:17:04 -3.35 +inf -530.672081 3 1 iter: 2 12:18:06 -3.99 -3.32 -530.685156 3 1 iter: 3 12:19:07 -4.50 -3.12 -530.675255 3 1 iter: 4 12:20:08 -5.03 -3.16 -530.676306 3 1 iter: 5 12:21:09 -5.47 -3.31 -530.671356 3 1 iter: 6 12:22:10 -5.93 -3.83 -530.671391 2 1 iter: 7 12:23:11 -5.84 -3.96 -530.671900 2 1 iter: 8 12:24:12 -6.15 -3.94 -530.671835 2 1 iter: 9 12:25:13 -6.26 -3.98 -530.671102 3 1 iter: 10 12:26:14 -6.24 -3.78 -530.671627 3 1 iter: 11 12:27:14 -6.40 -4.34 -530.671753 2 1 iter: 12 12:28:15 -6.54 -4.05 -530.671374 2 1 iter: 13 12:29:16 -7.12 -4.52 -530.671408 2 1 iter: 14 12:30:17 -7.36 -4.57 -530.671438 2 1 iter: 15 12:31:18 -7.54 -4.73 -530.671397 2 1 Converged after 15 iterations. Dipole moment: (-63.528814, -55.829512, -0.475235) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.081748 Potential: -570.107074 External: +0.000000 XC: -388.459011 Entropy (-ST): -1.757950 Local: +23.691914 -------------------------- Free energy: -531.550372 Extrapolated: -530.671397 Dipole-layer corrected work functions: 5.683748, 7.125569 eV Fermi level: -6.40466 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49339 0.47223 0 339 -6.47601 0.44745 0 340 -6.43567 0.38460 0 341 -6.37610 0.28605 1 338 -6.47186 0.44131 1 339 -6.43006 0.37544 1 340 -6.38758 0.30494 1 341 -6.37949 0.29161 No gap Forces in eV/Ang: 0 O 0.00012 0.01558 -0.31743 1 O -0.00116 -0.00687 0.50843 2 O -0.45641 -0.00450 -0.66293 3 O 0.45611 -0.00448 -0.66322 4 O -0.01299 0.00462 0.00218 5 O 0.00389 0.03268 0.51573 6 O 0.00445 0.01698 -0.08689 7 O -0.00333 0.01632 -0.08155 8 O 0.01138 0.01283 -0.02908 9 O -0.02016 -0.04323 0.03972 10 O -0.00174 -0.00500 0.01369 11 O 0.00552 0.00132 0.01410 12 O -0.00311 0.01373 -0.02884 13 O -0.02126 0.00751 -0.02514 14 O 0.00053 0.00567 -0.34318 15 O -0.00066 0.03263 0.43103 16 O -0.45535 -0.00150 -0.65529 17 O 0.45532 -0.00172 -0.65557 18 O -0.00848 0.00604 -0.01316 19 O 0.00386 -0.02993 0.43710 20 O -0.05086 -0.00867 -0.01211 21 O 0.05151 -0.00679 -0.00676 22 O 0.01236 -0.03012 0.00741 23 O 0.00897 0.00352 0.02508 24 O 0.00605 0.00032 -0.01420 25 O -0.00611 -0.01135 -0.00592 26 O -0.03319 -0.01790 -0.01139 27 O 0.00092 -0.00961 0.02298 28 O 0.00627 0.02405 0.03299 29 O -0.00001 -0.00267 -0.31779 30 O -0.00167 -0.00690 0.49754 31 O -0.45666 0.00555 -0.65741 32 O 0.45648 0.00572 -0.65785 33 O -0.01404 -0.00062 -0.01580 34 O 0.00716 0.08649 0.49373 35 O -0.00312 0.00933 -0.05353 36 O 0.00473 0.00787 -0.04833 37 O -0.01108 0.00052 0.01315 38 O -0.01175 -0.00348 0.00133 39 O 0.00003 -0.00133 -0.01129 40 O -0.00237 -0.00984 -0.01745 41 O 0.01535 -0.05424 0.01693 42 O 0.00545 0.03166 0.00401 43 O -0.01827 0.00654 -0.00327 44 O -0.00019 -0.00771 1.43547 45 O -0.00021 -0.00424 1.42021 46 O -0.00025 0.00548 1.40922 47 Ru -0.00004 0.00848 1.63468 48 Ru 0.00108 0.02107 -2.40998 49 Ru 0.00459 0.05125 0.04245 50 Ru -0.00179 -0.03193 -0.31075 51 Ru 0.00719 -0.00186 0.01306 52 Ru -0.00030 -0.00601 0.00705 53 Ru -0.02158 -0.03691 -0.02683 54 Ru -0.01007 -0.00370 -0.04762 55 Ru 0.00008 -0.00189 1.64764 56 Ru 0.00096 0.01115 -2.36262 57 Ru 0.00281 -0.13101 0.27343 58 Ru -0.00235 0.05850 -0.31212 59 Ru 0.00173 -0.00311 -0.00629 60 Ru -0.00959 -0.00890 0.01555 61 Ru -0.02884 0.00691 -0.00518 62 Ru -0.00648 -0.00887 -0.00621 63 Ru -0.00013 -0.00533 1.63327 64 Ru 0.00114 -0.04033 -2.40635 65 Ru 0.00495 0.09707 0.06034 66 Ru -0.00242 -0.05196 -0.27210 67 Ru -0.00333 0.00065 -0.00211 68 Ru -0.00097 -0.01926 -0.00665 69 Ru 0.01375 -0.00574 0.01678 70 O 0.01429 -0.01027 0.01350 71 O 0.01788 -0.03154 -0.00018 72 O -0.03025 0.00084 0.00442 73 Ti 0.01782 0.02386 -0.01090 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199747 0.003947 20.149249 ( 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 0.004785 -0.015545 23.408263 ( 0.0000, 0.0000, 0.0000) 9 O 3.206066 0.008160 22.768287 ( 0.0000, 0.0000, 0.0000) 10 O 1.245384 1.553753 21.424297 ( 0.0000, 0.0000, 0.0000) 11 O 5.153810 1.552528 21.424140 ( 0.0000, 0.0000, 0.0000) 12 O 0.008580 0.041159 25.789503 ( 0.0000, 0.0000, 0.0000) 13 O 4.431910 1.586287 24.662069 ( 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 3.198849 3.102733 20.157120 ( 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 0.001780 3.126999 23.386362 ( 0.0000, 0.0000, 0.0000) 23 O 3.202212 3.126575 22.605840 ( 0.0000, 0.0000, 0.0000) 24 O 1.238028 4.677595 21.409713 ( 0.0000, 0.0000, 0.0000) 25 O 5.162637 4.678571 21.408428 ( 0.0000, 0.0000, 0.0000) 26 O 0.013867 3.103210 26.041990 ( 0.0000, 0.0000, 0.0000) 27 O 4.456619 4.584838 24.714298 ( 0.0000, 0.0000, 0.0000) 28 O 1.949991 4.583237 24.713790 ( 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 3.200524 6.249035 20.165949 ( 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 0.006670 6.258347 23.399432 ( 0.0000, 0.0000, 0.0000) 38 O 3.203042 6.232298 22.576242 ( 0.0000, 0.0000, 0.0000) 39 O 1.244591 7.788903 21.424689 ( 0.0000, 0.0000, 0.0000) 40 O 5.158903 7.788051 21.427509 ( 0.0000, 0.0000, 0.0000) 41 O 0.003535 6.187873 25.788043 ( 0.0000, 0.0000, 0.0000) 42 O 4.428874 7.763356 24.748471 ( 0.0000, 0.0000, 0.0000) 43 O 1.977821 7.762106 24.741164 ( 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 0.002774 0.006676 21.445551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199889 1.511370 21.432627 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203564 -0.047163 24.901543 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008916 1.645470 24.767101 ( 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 0.001578 3.114355 21.418386 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200929 4.709695 21.393241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206144 3.116238 24.468081 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005725 4.578164 24.794808 ( 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 0.004007 6.233264 21.452080 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201901 7.798485 21.459452 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.005282 7.798534 24.717743 ( 0.0000, 0.0000, 0.0000) 70 O 3.206860 6.148425 26.820912 ( 0.0000, 0.0000, 0.0000) 71 O 3.182545 0.132221 26.583344 ( 0.0000, 0.0000, 0.0000) 72 O 1.977992 1.589937 24.651117 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200167 6.170327 25.182978 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:33:31 -3.70 +inf -530.882263 3 1 iter: 2 12:34:32 -2.23 -2.44 -554.592775 3 1 iter: 3 12:35:33 -2.42 -1.45 -530.725890 4 1 iter: 4 12:36:34 -3.14 -2.79 -530.680287 3 1 iter: 5 12:37:35 -3.75 -3.28 -530.676307 3 1 iter: 6 12:38:36 -4.19 -3.44 -530.674706 3 1 iter: 7 12:39:36 -4.65 -3.73 -530.673097 2 1 iter: 8 12:40:38 -4.97 -3.83 -530.673299 2 1 iter: 9 12:41:39 -5.50 -4.07 -530.672876 2 1 iter: 10 12:42:40 -5.72 -4.11 -530.673123 2 1 iter: 11 12:43:41 -6.05 -4.16 -530.672944 2 1 iter: 12 12:44:42 -6.29 -4.11 -530.672918 2 1 iter: 13 12:45:42 -6.47 -4.23 -530.672279 2 1 iter: 14 12:46:43 -6.64 -4.00 -530.672602 2 1 iter: 15 12:47:44 -6.93 -4.55 -530.672512 2 1 iter: 16 12:48:45 -7.31 -4.75 -530.672476 2 1 iter: 17 12:49:45 -7.51 -4.73 -530.672505 2 1 Converged after 17 iterations. Dipole moment: (-63.536830, -55.761409, -0.476440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.075388 Potential: -570.104019 External: +0.000000 XC: -388.454250 Entropy (-ST): -1.757021 Local: +23.688887 -------------------------- Free energy: -531.551016 Extrapolated: -530.672505 Dipole-layer corrected work functions: 5.683025, 7.128502 eV Fermi level: -6.40576 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49404 0.47160 0 339 -6.47759 0.44815 0 340 -6.43686 0.38474 0 341 -6.37708 0.28586 1 338 -6.47337 0.44191 1 339 -6.43119 0.37548 1 340 -6.38875 0.30505 1 341 -6.38032 0.29116 No gap Forces in eV/Ang: 0 O 0.00010 0.01547 -0.31598 1 O -0.00077 -0.00717 0.50778 2 O -0.45696 -0.00445 -0.66224 3 O 0.45669 -0.00442 -0.66244 4 O -0.00755 -0.00655 -0.00030 5 O 0.00435 0.03385 0.51602 6 O 0.00390 0.01716 -0.08568 7 O -0.00317 0.01647 -0.08170 8 O 0.00913 0.00635 -0.01719 9 O -0.01973 -0.03362 0.02484 10 O -0.00400 -0.00504 0.00701 11 O 0.00236 -0.00187 0.01075 12 O -0.00109 0.00398 -0.01953 13 O -0.01423 0.00202 -0.01524 14 O 0.00049 0.00625 -0.34250 15 O -0.00042 0.03255 0.43128 16 O -0.45590 -0.00160 -0.65468 17 O 0.45589 -0.00181 -0.65488 18 O -0.00306 -0.00223 -0.01426 19 O 0.00395 -0.03146 0.42822 20 O -0.05048 -0.00911 -0.01240 21 O 0.05087 -0.00735 -0.00836 22 O 0.00255 -0.02026 0.00649 23 O 0.00604 0.00442 0.01766 24 O 0.00138 -0.00263 -0.00713 25 O -0.00444 -0.01286 0.00384 26 O -0.03695 -0.01732 -0.00997 27 O 0.01258 -0.00022 0.02848 28 O -0.00129 0.01676 0.04000 29 O -0.00007 -0.00297 -0.31676 30 O -0.00140 -0.00663 0.49663 31 O -0.45720 0.00559 -0.65672 32 O 0.45704 0.00577 -0.65707 33 O -0.01284 0.01110 -0.00148 34 O 0.00750 0.08775 0.48884 35 O -0.00373 0.00990 -0.05160 36 O 0.00496 0.00858 -0.04764 37 O -0.01167 -0.00409 0.01232 38 O -0.00860 -0.00606 -0.00120 39 O -0.00303 -0.00291 -0.01587 40 O -0.00411 -0.00442 -0.01863 41 O 0.00445 -0.02872 0.01280 42 O 0.00345 0.01900 0.00271 43 O -0.01462 0.00321 -0.00042 44 O -0.00013 -0.00736 1.43973 45 O -0.00020 -0.00457 1.42494 46 O -0.00020 0.00532 1.41367 47 Ru -0.00002 0.00860 1.63607 48 Ru 0.00090 0.02060 -2.40635 49 Ru 0.00304 0.05460 0.04267 50 Ru -0.00154 -0.03613 -0.31155 51 Ru 0.00445 -0.00495 0.00358 52 Ru 0.00110 -0.01351 0.01622 53 Ru -0.01276 -0.02070 -0.01943 54 Ru -0.01167 -0.00857 -0.03565 55 Ru 0.00011 -0.00194 1.64931 56 Ru 0.00074 0.01137 -2.35923 57 Ru 0.00196 -0.12925 0.27500 58 Ru -0.00223 0.05989 -0.31372 59 Ru 0.00531 -0.00071 0.00966 60 Ru -0.00430 -0.00914 0.00500 61 Ru -0.02660 0.01082 -0.00019 62 Ru 0.00035 -0.01018 -0.00506 63 Ru -0.00008 -0.00537 1.63491 64 Ru 0.00092 -0.04000 -2.40262 65 Ru 0.00445 0.09241 0.05536 66 Ru -0.00230 -0.04913 -0.27294 67 Ru -0.00292 -0.00257 0.01051 68 Ru -0.00151 -0.00365 0.01228 69 Ru 0.00684 -0.00309 0.01590 70 O 0.01334 -0.01097 -0.00364 71 O 0.01697 -0.01481 -0.00311 72 O -0.02564 -0.00786 0.01113 73 Ti 0.01051 0.01056 0.00268 Writing to Ti-B4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.969 3.968 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 497.249 497.249 1.0% | Hamiltonian: 19.946 0.005 0.0% | Atomic: 2.552 0.030 0.0% | XC Correction: 2.522 2.522 0.0% | Calculate atomic Hamiltonians: 0.300 0.300 0.0% | Communicate: 8.426 8.426 0.0% | Hartree integrate/restrict: 0.182 0.182 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.248 1.884 0.0% | Communicate bwd 0: 0.592 0.592 0.0% | Communicate bwd 1: 0.684 0.684 0.0% | Communicate fwd 0: 0.563 0.563 0.0% | Communicate fwd 1: 0.722 0.722 0.0% | fft: 0.376 0.376 0.0% | fft2: 0.427 0.427 0.0% | XC 3D grid: 3.213 3.213 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 50.760 4.518 0.0% | LCAO eigensolver: 22.907 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.875 6.875 0.0% | Orbital Layouts: 15.937 15.937 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.075 0.075 0.0% | LCAO to grid: 19.669 19.669 0.0% | Set positions (LCAO WFS): 3.666 2.911 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: 0.388 0.388 0.0% | mktci: 0.360 0.360 0.0% | Redistribute: 0.047 0.047 0.0% | SCF-cycle: 49257.758 2.284 0.0% | Davidson: 48471.709 8126.699 15.8% |-----| Apply hamiltonian: 1145.707 1145.707 2.2% || Subspace diag: 7238.485 0.526 0.0% | calc_h_matrix: 2916.536 2003.302 3.9% |-| Apply hamiltonian: 913.233 913.233 1.8% || diagonalize: 411.127 411.127 0.8% | rotate_psi: 3910.297 3910.297 7.6% |--| calc. matrices: 20119.783 14494.526 28.2% |----------| Apply hamiltonian: 5625.257 5625.257 10.9% |---| diagonalize: 4164.087 4164.087 8.1% |--| rotate_psi: 7676.948 7676.948 14.9% |-----| Density: 102.015 0.026 0.0% | Atomic density matrices: 13.446 13.446 0.0% | Mix: 4.315 4.315 0.0% | Multipole moments: 1.150 1.150 0.0% | Pseudo density: 83.078 83.056 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 485.068 0.114 0.0% | Atomic: 61.840 0.757 0.0% | XC Correction: 61.083 61.083 0.1% | Calculate atomic Hamiltonians: 7.253 7.253 0.0% | Communicate: 203.245 203.245 0.4% | Hartree integrate/restrict: 4.524 4.524 0.0% | Poisson: 128.528 46.509 0.1% | Communicate bwd 0: 14.404 14.404 0.0% | Communicate bwd 1: 16.742 16.742 0.0% | Communicate fwd 0: 13.771 13.771 0.0% | Communicate fwd 1: 17.594 17.594 0.0% | fft: 9.108 9.108 0.0% | fft2: 10.399 10.399 0.0% | XC 3D grid: 79.084 79.084 0.2% | vbar: 0.480 0.480 0.0% | Orthonormalize: 196.681 0.046 0.0% | calc_s_matrix: 35.657 35.657 0.1% | inverse-cholesky: 84.574 84.574 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 76.398 76.398 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1549.896 1549.896 3.0% || ------------------------------------------------------------------- Total: 51379.627 100.0% Memory usage: 503.11 MiB Date: Thu Nov 25 12:50:03 2021