___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Wed Nov 24 22:21:05 2021 Arch: x86_64 Pid: 33033 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: 81.84 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 Ru O Ti O O O Ru O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -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 2.897494 2.823451 26.394774 ( 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 22:23:05 +0.43 +inf -651.615890 3 1 iter: 2 22:24:07 +1.79 -1.05 -1948.865363 37 1 iter: 3 22:25:08 +0.07 -0.63 -600.499129 38 1 iter: 4 22:26:09 +1.12 -1.09 -629.582023 36 1 iter: 5 22:27:10 +1.16 -1.09 -645.719983 37 1 iter: 6 22:28:12 +0.49 -1.16 -566.046390 37 1 iter: 7 22:29:13 -0.29 -1.31 -542.584647 35 1 iter: 8 22:30:14 -0.88 -1.40 -539.928324 3 1 iter: 9 22:31:15 -0.38 -1.40 -552.015508 3 1 iter: 10 22:32:16 -0.72 -1.36 -533.250184 3 1 iter: 11 22:33:17 -1.10 -1.49 -531.188132 34 1 iter: 12 22:34:18 -1.44 -1.55 -530.358432 4 1 iter: 13 22:35:19 -1.87 -1.58 -530.384345 3 1 iter: 14 22:36:21 -1.92 -1.60 -530.362626 37 1 iter: 15 22:37:22 -1.89 -1.67 -535.850404 4 1 iter: 16 22:38:23 -1.89 -1.58 -532.954503 3 1 iter: 17 22:39:24 -2.29 -1.74 -529.661981 4 1 iter: 18 22:40:25 -2.46 -1.93 -530.286157 4 1 iter: 19 22:41:26 -2.34 -1.98 -529.935926 3 1 iter: 20 22:42:27 -2.76 -2.10 -529.403143 3 1 iter: 21 22:43:28 -3.06 -2.31 -529.546755 3 1 iter: 22 22:44:29 -3.18 -2.30 -529.353148 3 1 iter: 23 22:45:30 -3.33 -2.42 -529.435802 3 1 iter: 24 22:46:32 -3.40 -2.34 -529.381521 3 1 iter: 25 22:47:33 -3.64 -2.54 -529.323740 3 1 iter: 26 22:48:34 -3.58 -2.67 -529.282562 3 1 iter: 27 22:49:35 -3.92 -2.70 -529.280199 3 1 iter: 28 22:50:36 -3.96 -2.85 -529.286817 2 1 iter: 29 22:51:37 -4.06 -2.91 -529.266387 3 1 iter: 30 22:52:38 -4.29 -2.97 -529.277253 3 1 iter: 31 22:53:39 -4.51 -3.14 -529.279289 2 1 iter: 32 22:54:40 -4.68 -3.14 -529.267336 2 1 iter: 33 22:55:42 -4.67 -3.35 -529.276810 3 1 iter: 34 22:56:43 -5.02 -3.30 -529.275056 3 1 iter: 35 22:57:44 -5.32 -3.49 -529.270675 2 1 iter: 36 22:58:45 -5.48 -3.59 -529.270968 2 1 iter: 37 22:59:46 -5.76 -3.56 -529.273056 2 1 iter: 38 23:00:47 -5.86 -3.85 -529.271028 2 1 iter: 39 23:01:48 -6.15 -3.71 -529.272494 2 1 iter: 40 23:02:49 -6.20 -3.79 -529.271944 2 1 iter: 41 23:03:50 -6.48 -3.93 -529.271823 2 1 iter: 42 23:04:52 -6.31 -3.97 -529.271459 2 1 iter: 43 23:05:53 -6.13 -4.04 -529.273022 2 1 iter: 44 23:06:54 -6.66 -3.99 -529.271862 2 1 iter: 45 23:07:55 -6.73 -4.31 -529.272459 2 1 iter: 46 23:08:56 -6.94 -4.33 -529.271949 2 1 iter: 47 23:09:57 -7.13 -4.40 -529.271984 2 1 iter: 48 23:10:58 -7.66 -4.47 -529.271751 2 1 Converged after 48 iterations. Dipole moment: (-79.702414, -60.747141, -0.082351) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.052124 Potential: -576.687832 External: +0.000000 XC: -390.285700 Entropy (-ST): -1.854568 Local: +23.576940 -------------------------- Free energy: -530.199035 Extrapolated: -529.271751 Dipole-layer corrected work functions: 5.682744, 5.932590 eV Fermi level: -5.80767 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -5.84965 0.40229 0 339 -5.80063 0.32160 0 340 -5.77294 0.27603 0 341 -5.75256 0.24374 1 338 -5.87956 0.44824 1 339 -5.83722 0.38224 1 340 -5.81108 0.33903 1 341 -5.77761 0.28360 No gap Forces in eV/Ang: 0 O -0.00082 -0.00099 -0.32739 1 O 0.00501 0.00456 0.48123 2 O -0.45032 0.00006 -0.65385 3 O 0.45328 0.00000 -0.65712 4 O 0.03023 -0.05511 0.02327 5 O -0.05594 -0.02280 0.35018 6 O -0.03605 -0.00016 -0.01304 7 O 0.02781 0.00019 -0.04049 8 O -0.29425 -0.24147 -0.03834 9 O 0.14551 -0.13386 -0.13897 10 O -0.02441 -0.00061 -0.06485 11 O -0.02615 0.00023 -0.01424 12 O -0.49044 -0.34386 0.28780 13 O 0.71386 -0.04541 0.21602 14 O -0.00078 0.00110 -0.32778 15 O 0.00474 -0.00443 0.48056 16 O -0.45254 0.00189 -0.65715 17 O 0.45464 -0.00157 -0.65724 18 O 0.02908 0.05556 0.02419 19 O -0.05549 0.02427 0.35176 20 O -0.03647 -0.01140 -0.02286 21 O 0.03375 0.00822 -0.02059 22 O -0.33789 0.26652 -0.05500 23 O 0.17170 0.17076 -0.19497 24 O 0.01733 0.01973 -0.00280 25 O -0.04125 0.01616 -0.01941 26 O -0.53245 0.37844 0.30716 27 O -0.02608 0.74129 0.92497 28 O 0.60238 1.14665 0.69460 29 O 0.00030 0.00007 -0.33548 30 O -0.01021 -0.00029 0.51511 31 O -0.45262 -0.00172 -0.65717 32 O 0.45458 0.00153 -0.65730 33 O -0.01901 0.00347 -0.07396 34 O -0.06358 0.00091 0.31984 35 O -0.03620 0.01124 -0.02289 36 O 0.03306 -0.00837 -0.02088 37 O -0.03815 -0.00489 0.02847 38 O 0.08309 0.01265 0.84531 39 O 0.01631 -0.02104 -0.00287 40 O -0.04039 -0.01752 -0.01732 41 O 0.02873 0.00633 0.46549 42 O -0.07362 -0.70051 0.91294 43 O 0.58825 -1.14530 0.68589 44 O 0.00722 -0.00401 1.41828 45 O 0.00704 0.00418 1.41821 46 O -0.00241 -0.00006 1.42863 47 Ru -0.00206 -0.00019 1.63137 48 Ru -0.01680 0.00029 -2.37157 49 Ru -0.00074 -0.03263 0.29101 50 Ru 0.01716 -0.00043 -0.34640 51 Ru 0.01464 0.01856 0.09485 52 Ru -0.06464 0.00671 0.10861 53 Ru -0.78503 -0.26415 -0.44652 54 Ru 0.79027 0.08521 -0.89494 55 Ru -0.00198 0.00028 1.63155 56 Ru -0.00385 -0.01078 -2.38541 57 Ru -0.00059 0.03196 0.29270 58 Ru 0.01330 -0.01919 -0.34735 59 Ru 0.01258 -0.02128 0.09782 60 Ru 0.01831 -0.15021 0.05317 61 Ru -0.70700 0.55875 -0.34759 62 Ru 0.04104 -0.61455 -0.28905 63 Ru -0.00217 -0.00016 1.63537 64 Ru -0.00419 0.01043 -2.38559 65 Ru 0.03196 0.00085 0.35144 66 Ru 0.01388 0.01910 -0.34753 67 Ru 0.06728 -0.00130 -0.03269 68 Ru 0.01320 0.13066 0.05348 69 Ru 0.04633 0.62244 -0.26527 70 O 0.71167 0.80355 1.27757 71 O 0.60894 -0.70159 1.14215 72 O -0.86034 -0.53946 -1.94951 73 Ti -0.38994 -0.01637 -3.54682 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O Ti O O O Ru O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192562 -0.000891 20.172039 ( 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 0.064947 0.031254 23.377310 ( 0.0000, 0.0000, 0.0000) 9 O 3.184185 0.030521 22.716683 ( 0.0000, 0.0000, 0.0000) 10 O 1.244006 1.554309 21.387448 ( 0.0000, 0.0000, 0.0000) 11 O 5.148078 1.554346 21.421630 ( 0.0000, 0.0000, 0.0000) 12 O 0.127824 0.005353 25.785867 ( 0.0000, 0.0000, 0.0000) 13 O 4.469438 1.554521 24.594827 ( 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 3.192519 3.109618 20.172208 ( 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 0.064674 3.077330 23.377066 ( 0.0000, 0.0000, 0.0000) 23 O 3.184197 3.078477 22.715122 ( 0.0000, 0.0000, 0.0000) 24 O 1.236317 4.663292 21.408981 ( 0.0000, 0.0000, 0.0000) 25 O 5.144047 4.650837 21.431973 ( 0.0000, 0.0000, 0.0000) 26 O 0.128808 3.103466 25.789039 ( 0.0000, 0.0000, 0.0000) 27 O 4.450689 4.649027 24.602513 ( 0.0000, 0.0000, 0.0000) 28 O 2.005127 4.695800 24.622326 ( 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 3.203951 6.217487 20.181184 ( 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 0.011871 6.217931 23.365319 ( 0.0000, 0.0000, 0.0000) 38 O 3.193556 6.217170 22.720044 ( 0.0000, 0.0000, 0.0000) 39 O 1.236384 7.771848 21.408961 ( 0.0000, 0.0000, 0.0000) 40 O 5.143963 7.784238 21.431973 ( 0.0000, 0.0000, 0.0000) 41 O 0.003460 6.216978 25.819417 ( 0.0000, 0.0000, 0.0000) 42 O 4.449352 7.785844 24.604183 ( 0.0000, 0.0000, 0.0000) 43 O 2.005625 7.738760 24.625000 ( 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 -0.000013 0.005177 21.424767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181625 1.554314 21.433822 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234169 0.015068 24.755675 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.039713 1.556008 24.727175 ( 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 0.000042 3.103571 21.424688 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184745 4.666371 21.449582 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234248 3.098340 24.756446 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.029317 4.666108 24.674323 ( 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 -0.010910 6.217548 21.415349 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184654 7.768483 21.449664 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.029413 7.767935 24.674217 ( 0.0000, 0.0000, 0.0000) 70 O 2.905472 2.832459 26.409095 ( 0.0000, 0.0000, 0.0000) 71 O 2.903832 0.277966 26.407863 ( 0.0000, 0.0000, 0.0000) 72 O 1.988729 1.576899 24.592686 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.201749 6.217655 24.789988 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:13:16 -1.86 +inf -529.936990 3 1 iter: 2 23:14:17 -1.86 -2.31 -561.607729 3 1 iter: 3 23:15:18 -2.10 -1.38 -529.767734 4 1 iter: 4 23:16:19 -2.84 -2.56 -529.667268 3 1 iter: 5 23:17:21 -3.29 -2.97 -529.643186 3 1 iter: 6 23:18:22 -3.88 -2.99 -529.647404 3 1 iter: 7 23:19:23 -4.17 -3.08 -529.654527 3 1 iter: 8 23:20:24 -4.32 -2.95 -529.650259 3 1 iter: 9 23:21:25 -4.29 -3.13 -529.635453 3 1 iter: 10 23:22:26 -4.53 -3.15 -529.641876 2 1 iter: 11 23:23:27 -4.73 -3.38 -529.639628 3 1 iter: 12 23:24:28 -4.75 -3.43 -529.636300 2 1 iter: 13 23:25:29 -5.03 -3.19 -529.634944 3 1 iter: 14 23:26:30 -5.38 -3.69 -529.639175 2 1 iter: 15 23:27:32 -5.73 -3.73 -529.636266 2 1 iter: 16 23:28:33 -6.07 -3.97 -529.636432 2 1 iter: 17 23:29:34 -6.15 -3.91 -529.637717 2 1 iter: 18 23:30:35 -6.50 -3.96 -529.636973 2 1 iter: 19 23:31:36 -6.51 -4.11 -529.636700 2 1 iter: 20 23:32:37 -6.52 -4.16 -529.638220 2 1 iter: 21 23:33:39 -6.52 -4.04 -529.637583 2 1 iter: 22 23:34:40 -6.41 -4.06 -529.636193 2 1 iter: 23 23:35:41 -6.71 -4.15 -529.636726 2 1 iter: 24 23:36:42 -6.94 -4.59 -529.636983 2 1 iter: 25 23:37:43 -7.16 -4.64 -529.636379 2 1 iter: 26 23:38:44 -7.50 -4.47 -529.636578 2 1 Converged after 26 iterations. Dipole moment: (-79.739252, -60.123255, -0.123839) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.932012 Potential: -574.459695 External: +0.000000 XC: -389.913341 Entropy (-ST): -1.862988 Local: +23.735940 -------------------------- Free energy: -530.568072 Extrapolated: -529.636578 Dipole-layer corrected work functions: 5.683689, 6.059407 eV Fermi level: -5.87155 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -5.91322 0.40181 0 339 -5.85893 0.31233 0 340 -5.84807 0.29439 0 341 -5.81374 0.23959 1 338 -5.93362 0.43358 1 339 -5.90126 0.38249 1 340 -5.87398 0.33739 1 341 -5.84071 0.28235 No gap Forces in eV/Ang: 0 O -0.00126 0.00162 -0.32670 1 O 0.00422 0.00626 0.49302 2 O -0.45092 -0.00005 -0.65934 3 O 0.45320 -0.00008 -0.66243 4 O 0.02060 -0.04578 0.03954 5 O -0.05346 -0.02175 0.35161 6 O -0.03177 -0.00019 -0.01424 7 O 0.02410 0.00016 -0.03995 8 O -0.25452 -0.25543 -0.06602 9 O 0.11651 -0.14822 -0.10319 10 O -0.02307 -0.00079 -0.03224 11 O -0.02390 -0.00049 -0.00500 12 O -0.44197 -0.23924 0.15272 13 O 0.36145 -0.00826 0.18858 14 O -0.00122 -0.00134 -0.32687 15 O 0.00400 -0.00620 0.49297 16 O -0.45253 0.00209 -0.66317 17 O 0.45457 -0.00100 -0.66332 18 O 0.02002 0.04560 0.04034 19 O -0.05308 0.02271 0.35364 20 O -0.03236 -0.01005 -0.02632 21 O 0.02903 0.00870 -0.02435 22 O -0.28983 0.27578 -0.08210 23 O 0.13951 0.17505 -0.13737 24 O 0.02347 0.02140 0.00885 25 O -0.03141 0.02143 -0.01262 26 O -0.46422 0.27356 0.18675 27 O 0.00062 0.51728 0.84355 28 O 0.32292 0.86577 0.62122 29 O -0.00008 -0.00007 -0.33645 30 O -0.00993 -0.00024 0.52209 31 O -0.45259 -0.00196 -0.66321 32 O 0.45446 0.00108 -0.66338 33 O -0.02021 0.00142 -0.05247 34 O -0.06180 0.00098 0.31126 35 O -0.03210 0.01009 -0.02649 36 O 0.02839 -0.00872 -0.02484 37 O -0.02684 0.00117 0.00502 38 O 0.07148 0.00585 0.74454 39 O 0.02222 -0.02250 0.00903 40 O -0.03057 -0.02188 -0.01063 41 O 0.04094 0.00612 0.15374 42 O -0.04052 -0.47142 0.84407 43 O 0.31104 -0.84576 0.61057 44 O 0.00666 -0.00399 1.40806 45 O 0.00644 0.00400 1.40790 46 O -0.00253 0.00006 1.41929 47 Ru -0.00195 0.00022 1.63404 48 Ru -0.01495 0.00038 -2.37986 49 Ru 0.00070 -0.04000 0.28916 50 Ru 0.01727 -0.00053 -0.34531 51 Ru -0.01431 -0.00613 0.04220 52 Ru -0.01384 0.00251 0.02124 53 Ru -0.53928 -0.14680 0.13407 54 Ru 0.51138 0.03259 -0.64859 55 Ru -0.00191 -0.00020 1.63409 56 Ru -0.00347 -0.01264 -2.39300 57 Ru 0.00060 0.03921 0.28976 58 Ru 0.01422 -0.01873 -0.34517 59 Ru -0.01674 0.00451 0.03895 60 Ru 0.04085 -0.12228 -0.03589 61 Ru -0.50812 0.27566 0.20810 62 Ru 0.00345 -0.31354 -0.01089 63 Ru -0.00221 -0.00008 1.63987 64 Ru -0.00379 0.01218 -2.39328 65 Ru 0.03215 0.00129 0.35705 66 Ru 0.01466 0.01877 -0.34517 67 Ru 0.04332 -0.00117 -0.01827 68 Ru 0.03606 0.11660 -0.03644 69 Ru 0.00092 0.32560 0.00899 70 O 0.73697 0.74857 0.54305 71 O 0.65137 -0.67131 0.47677 72 O -0.50210 -0.34600 -1.62713 73 Ti -0.18744 0.00653 -3.31265 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192815 -0.001446 20.172505 ( 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 0.061867 0.028193 23.376532 ( 0.0000, 0.0000, 0.0000) 9 O 3.185601 0.028749 22.715423 ( 0.0000, 0.0000, 0.0000) 10 O 1.243728 1.554300 21.387042 ( 0.0000, 0.0000, 0.0000) 11 O 5.147789 1.554341 21.421564 ( 0.0000, 0.0000, 0.0000) 12 O 0.122487 0.002419 25.787778 ( 0.0000, 0.0000, 0.0000) 13 O 4.473980 1.554401 24.597108 ( 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 3.192765 3.110171 20.172683 ( 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 0.061165 3.080637 23.376095 ( 0.0000, 0.0000, 0.0000) 23 O 3.185891 3.080578 22.713439 ( 0.0000, 0.0000, 0.0000) 24 O 1.236596 4.663548 21.409081 ( 0.0000, 0.0000, 0.0000) 25 O 5.143664 4.651091 21.431817 ( 0.0000, 0.0000, 0.0000) 26 O 0.123192 3.106812 25.791351 ( 0.0000, 0.0000, 0.0000) 27 O 4.450681 4.655368 24.612693 ( 0.0000, 0.0000, 0.0000) 28 O 2.009164 4.706360 24.629831 ( 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 3.203709 6.217505 20.180541 ( 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 0.011542 6.217942 23.365393 ( 0.0000, 0.0000, 0.0000) 38 O 3.194422 6.217244 22.729046 ( 0.0000, 0.0000, 0.0000) 39 O 1.236648 7.771579 21.409063 ( 0.0000, 0.0000, 0.0000) 40 O 5.143590 7.783977 21.431842 ( 0.0000, 0.0000, 0.0000) 41 O 0.003945 6.217051 25.821441 ( 0.0000, 0.0000, 0.0000) 42 O 4.448847 7.780051 24.614363 ( 0.0000, 0.0000, 0.0000) 43 O 2.009519 7.728429 24.632378 ( 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 -0.000169 0.005117 21.425304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181430 1.554347 21.434126 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227551 0.013238 24.756956 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046015 1.556429 24.719243 ( 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 -0.000142 3.103610 21.425189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185223 4.664886 21.449201 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228031 3.101812 24.758631 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.029380 4.662171 24.674035 ( 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 -0.010376 6.217534 21.415122 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185074 7.769891 21.449277 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.029450 7.772015 24.674170 ( 0.0000, 0.0000, 0.0000) 70 O 2.914312 2.841484 26.416036 ( 0.0000, 0.0000, 0.0000) 71 O 2.911634 0.269884 26.413968 ( 0.0000, 0.0000, 0.0000) 72 O 1.982494 1.572632 24.572955 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199382 6.217721 24.750058 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:41:01 -2.01 +inf -531.977136 3 1 iter: 2 23:42:03 -1.21 -2.00 -670.778419 35 1 iter: 3 23:43:04 -1.56 -1.10 -531.394190 36 1 iter: 4 23:44:05 -2.13 -2.02 -529.988943 3 1 iter: 5 23:45:06 -2.73 -2.74 -529.965184 3 1 iter: 6 23:46:07 -3.26 -2.97 -529.930895 3 1 iter: 7 23:47:09 -3.65 -2.92 -529.925833 3 1 iter: 8 23:48:10 -3.62 -2.97 -529.905607 3 1 iter: 9 23:49:11 -3.93 -3.04 -529.916830 3 1 iter: 10 23:50:12 -4.12 -3.27 -529.909209 2 1 iter: 11 23:51:13 -4.38 -3.36 -529.916438 2 1 iter: 12 23:52:14 -4.57 -3.37 -529.908427 3 1 iter: 13 23:53:16 -4.71 -3.39 -529.911463 3 1 iter: 14 23:54:17 -4.91 -3.52 -529.908873 3 1 iter: 15 23:55:18 -5.29 -3.66 -529.910805 2 1 iter: 16 23:56:20 -5.61 -3.94 -529.908583 2 1 iter: 17 23:57:21 -5.78 -3.73 -529.909370 2 1 iter: 18 23:58:22 -5.95 -3.99 -529.909846 2 1 iter: 19 23:59:23 -6.23 -4.19 -529.910144 2 1 iter: 20 00:00:24 -6.38 -4.01 -529.909658 2 1 iter: 21 00:01:25 -6.41 -4.30 -529.911243 2 1 iter: 22 00:02:27 -6.75 -4.00 -529.909989 2 1 iter: 23 00:03:28 -6.76 -4.49 -529.909920 2 1 iter: 24 00:04:29 -6.86 -4.68 -529.910236 2 1 iter: 25 00:05:30 -7.11 -4.54 -529.909948 2 1 iter: 26 00:06:32 -7.50 -4.53 -529.909901 2 1 Converged after 26 iterations. Dipole moment: (-79.613197, -59.585638, -0.147414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +412.348926 Potential: -575.090526 External: +0.000000 XC: -390.001757 Entropy (-ST): -1.866656 Local: +23.766785 -------------------------- Free energy: -530.843229 Extrapolated: -529.909901 Dipole-layer corrected work functions: 5.682471, 6.129712 eV Fermi level: -5.90609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -5.94668 0.40007 0 339 -5.89249 0.31070 0 340 -5.88715 0.30186 0 341 -5.84581 0.23580 1 338 -5.95878 0.41916 1 339 -5.93469 0.38067 1 340 -5.90861 0.33753 1 341 -5.87556 0.28284 No gap Forces in eV/Ang: 0 O -0.00150 0.00359 -0.32788 1 O 0.00380 0.00740 0.49665 2 O -0.45136 -0.00006 -0.65679 3 O 0.45317 -0.00010 -0.65965 4 O 0.01364 -0.04269 0.04829 5 O -0.05164 -0.02153 0.34919 6 O -0.03211 -0.00020 -0.01138 7 O 0.02496 0.00015 -0.03595 8 O -0.21732 -0.26138 -0.06808 9 O 0.09826 -0.15298 -0.08490 10 O -0.02490 -0.00045 -0.01425 11 O -0.01737 -0.00114 -0.00658 12 O -0.41615 -0.17840 0.07818 13 O 0.16702 0.00691 0.15804 14 O -0.00146 -0.00326 -0.32797 15 O 0.00361 -0.00727 0.49691 16 O -0.45245 0.00252 -0.66099 17 O 0.45438 -0.00034 -0.66117 18 O 0.01351 0.04215 0.04927 19 O -0.05119 0.02208 0.35083 20 O -0.03180 -0.00842 -0.02698 21 O 0.02821 0.00933 -0.02546 22 O -0.24177 0.27432 -0.08020 23 O 0.11549 0.17046 -0.10313 24 O 0.02706 0.02591 0.01240 25 O -0.02504 0.02956 -0.01493 26 O -0.42307 0.20725 0.11369 27 O -0.00410 0.34601 0.77640 28 O 0.12643 0.59298 0.55398 29 O -0.00035 -0.00015 -0.33885 30 O -0.00968 -0.00030 0.51893 31 O -0.45247 -0.00239 -0.66103 32 O 0.45425 0.00043 -0.66125 33 O -0.02046 0.00094 -0.03756 34 O -0.06037 0.00093 0.30666 35 O -0.03152 0.00856 -0.02726 36 O 0.02759 -0.00929 -0.02608 37 O -0.02121 0.00437 -0.00052 38 O 0.06220 0.00325 0.63628 39 O 0.02577 -0.02682 0.01254 40 O -0.02467 -0.02915 -0.01248 41 O 0.04243 0.00595 0.00351 42 O -0.02462 -0.30181 0.77254 43 O 0.12466 -0.57963 0.54607 44 O 0.00624 -0.00432 1.41369 45 O 0.00602 0.00432 1.41344 46 O -0.00259 0.00006 1.42517 47 Ru -0.00186 0.00025 1.63601 48 Ru -0.01374 0.00052 -2.37411 49 Ru 0.00094 -0.04577 0.29057 50 Ru 0.01746 -0.00054 -0.34318 51 Ru -0.02642 -0.02132 0.01302 52 Ru 0.01547 0.00162 -0.00427 53 Ru -0.30158 -0.14197 0.21288 54 Ru 0.27941 0.01276 -0.48620 55 Ru -0.00182 -0.00017 1.63600 56 Ru -0.00313 -0.01421 -2.38708 57 Ru 0.00070 0.04492 0.29066 58 Ru 0.01471 -0.01810 -0.34245 59 Ru -0.02859 0.02061 0.00737 60 Ru 0.05017 -0.12516 -0.09832 61 Ru -0.29103 0.18373 0.25702 62 Ru -0.01846 -0.15423 0.14895 63 Ru -0.00217 -0.00011 1.64314 64 Ru -0.00343 0.01364 -2.38735 65 Ru 0.03181 0.00157 0.36334 66 Ru 0.01505 0.01824 -0.34224 67 Ru 0.03002 -0.00078 -0.00851 68 Ru 0.04655 0.12575 -0.09907 69 Ru -0.02622 0.16374 0.16367 70 O 0.67467 0.69825 0.43571 71 O 0.62478 -0.64539 0.38017 72 O -0.28377 -0.26141 -1.39826 73 Ti -0.04922 0.01742 -3.09147 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193002 -0.002008 20.173103 ( 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 0.059028 0.024855 23.375701 ( 0.0000, 0.0000, 0.0000) 9 O 3.186902 0.026804 22.714283 ( 0.0000, 0.0000, 0.0000) 10 O 1.243405 1.554294 21.386815 ( 0.0000, 0.0000, 0.0000) 11 O 5.147566 1.554327 21.421464 ( 0.0000, 0.0000, 0.0000) 12 O 0.117075 -0.000012 25.788964 ( 0.0000, 0.0000, 0.0000) 13 O 4.476600 1.554437 24.599168 ( 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 3.192950 3.110727 20.173295 ( 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 0.058004 3.084146 23.375109 ( 0.0000, 0.0000, 0.0000) 23 O 3.187415 3.082759 22.712037 ( 0.0000, 0.0000, 0.0000) 24 O 1.236935 4.663881 21.409223 ( 0.0000, 0.0000, 0.0000) 25 O 5.143330 4.651467 21.431613 ( 0.0000, 0.0000, 0.0000) 26 O 0.117666 3.109611 25.792970 ( 0.0000, 0.0000, 0.0000) 27 O 4.450583 4.660092 24.622767 ( 0.0000, 0.0000, 0.0000) 28 O 2.011144 4.714300 24.637034 ( 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 3.203448 6.217520 20.180031 ( 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 0.011254 6.217989 23.365421 ( 0.0000, 0.0000, 0.0000) 38 O 3.195235 6.217295 22.737331 ( 0.0000, 0.0000, 0.0000) 39 O 1.236971 7.771234 21.409207 ( 0.0000, 0.0000, 0.0000) 40 O 5.143261 7.783606 21.431670 ( 0.0000, 0.0000, 0.0000) 41 O 0.004471 6.217128 25.821916 ( 0.0000, 0.0000, 0.0000) 42 O 4.448485 7.775886 24.624365 ( 0.0000, 0.0000, 0.0000) 43 O 2.011477 7.720628 24.639484 ( 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 -0.000467 0.004876 21.425542 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181561 1.554374 21.434200 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223395 0.011227 24.758795 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049942 1.556668 24.712678 ( 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 -0.000468 3.103841 21.425363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185836 4.663231 21.448051 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224076 3.104584 24.761063 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.029193 4.659781 24.675577 ( 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 -0.009958 6.217524 21.414994 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185641 7.771534 21.448119 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.029173 7.774519 24.675905 ( 0.0000, 0.0000, 0.0000) 70 O 2.922909 2.850519 26.422764 ( 0.0000, 0.0000, 0.0000) 71 O 2.919580 0.261556 26.419877 ( 0.0000, 0.0000, 0.0000) 72 O 1.978377 1.569003 24.554581 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198490 6.217913 24.710068 ( 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 00:08:48 -2.08 +inf -530.634014 3 1 iter: 2 00:09:49 -1.86 -2.33 -566.503938 37 1 iter: 3 00:10:51 -2.11 -1.38 -530.605950 36 1 iter: 4 00:11:52 -2.64 -2.22 -530.235051 4 1 iter: 5 00:12:53 -3.52 -2.61 -530.157070 3 1 iter: 6 00:13:54 -3.92 -3.10 -530.145449 3 1 iter: 7 00:14:56 -4.15 -3.18 -530.135913 3 1 iter: 8 00:15:57 -4.44 -3.04 -530.137678 2 1 iter: 9 00:16:58 -4.34 -3.35 -530.140271 3 1 iter: 10 00:17:59 -4.40 -3.33 -530.139674 2 1 iter: 11 00:19:01 -4.85 -3.49 -530.140461 3 1 iter: 12 00:20:02 -4.90 -3.31 -530.145729 2 1 iter: 13 00:21:03 -4.95 -3.26 -530.131049 2 1 iter: 14 00:22:04 -5.35 -3.36 -530.136604 2 1 iter: 15 00:23:05 -5.70 -3.89 -530.136582 2 1 iter: 16 00:24:06 -5.85 -3.87 -530.135997 2 1 iter: 17 00:25:08 -6.23 -4.01 -530.135990 2 1 iter: 18 00:26:09 -6.40 -3.86 -530.136186 2 1 iter: 19 00:27:10 -6.40 -4.11 -530.134135 2 1 iter: 20 00:28:12 -6.70 -4.00 -530.135819 2 1 iter: 21 00:29:13 -6.72 -4.35 -530.136094 2 1 iter: 22 00:30:14 -6.58 -4.22 -530.135215 2 1 iter: 23 00:31:15 -6.72 -4.39 -530.135666 2 1 iter: 24 00:32:16 -7.04 -4.32 -530.135510 2 1 iter: 25 00:33:17 -7.25 -4.81 -530.135067 2 1 iter: 26 00:34:18 -7.57 -4.57 -530.135388 2 1 Converged after 26 iterations. Dipole moment: (-79.352518, -59.028987, -0.166484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.107378 Potential: -575.957064 External: +0.000000 XC: -390.142995 Entropy (-ST): -1.868556 Local: +23.791571 -------------------------- Free energy: -531.069666 Extrapolated: -530.135388 Dipole-layer corrected work functions: 5.683118, 6.188217 eV Fermi level: -5.93567 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -5.97583 0.39938 0 339 -5.92982 0.32359 0 340 -5.91248 0.29486 0 341 -5.87390 0.23354 1 338 -5.98061 0.40700 1 339 -5.96258 0.37792 1 340 -5.93772 0.33675 1 341 -5.90587 0.28404 No gap Forces in eV/Ang: 0 O -0.00163 0.00550 -0.32866 1 O 0.00356 0.00865 0.50063 2 O -0.45116 -0.00006 -0.65758 3 O 0.45259 -0.00010 -0.66031 4 O 0.00935 -0.03588 0.04829 5 O -0.05067 -0.02194 0.34654 6 O -0.03249 -0.00018 -0.00971 7 O 0.02579 0.00016 -0.03351 8 O -0.19461 -0.26774 -0.06331 9 O 0.08347 -0.15231 -0.06567 10 O -0.02494 -0.00014 0.00165 11 O -0.01136 -0.00146 -0.00535 12 O -0.40352 -0.12078 0.02102 13 O 0.03641 0.01641 0.13055 14 O -0.00160 -0.00515 -0.32875 15 O 0.00339 -0.00849 0.50105 16 O -0.45177 0.00272 -0.66219 17 O 0.45359 0.00004 -0.66243 18 O 0.00968 0.03524 0.04924 19 O -0.05017 0.02217 0.34756 20 O -0.03127 -0.00687 -0.02877 21 O 0.02761 0.00992 -0.02767 22 O -0.21297 0.27777 -0.07305 23 O 0.09696 0.16266 -0.07074 24 O 0.03017 0.02876 0.01520 25 O -0.02061 0.03559 -0.01581 26 O -0.39863 0.14489 0.05633 27 O 0.01926 0.21794 0.69397 28 O -0.01384 0.40947 0.50561 29 O -0.00059 -0.00021 -0.34012 30 O -0.00943 -0.00036 0.51535 31 O -0.45178 -0.00261 -0.66224 32 O 0.45346 0.00004 -0.66251 33 O -0.01866 0.00070 -0.02725 34 O -0.05908 0.00085 0.30439 35 O -0.03098 0.00705 -0.02914 36 O 0.02702 -0.00985 -0.02838 37 O -0.02142 0.00647 0.01021 38 O 0.05584 0.00200 0.45021 39 O 0.02888 -0.02938 0.01533 40 O -0.02057 -0.03469 -0.01320 41 O 0.03880 0.00561 -0.08187 42 O 0.01539 -0.17426 0.68581 43 O -0.02033 -0.39398 0.49958 44 O 0.00593 -0.00407 1.40997 45 O 0.00572 0.00407 1.40966 46 O -0.00267 0.00003 1.42204 47 Ru -0.00177 0.00085 1.63464 48 Ru -0.01277 0.00062 -2.37714 49 Ru 0.00056 -0.05022 0.28463 50 Ru 0.01772 -0.00058 -0.34522 51 Ru -0.02857 -0.03099 0.00126 52 Ru 0.02852 0.00102 -0.01089 53 Ru -0.16338 -0.13082 0.27859 54 Ru 0.11730 0.00265 -0.36973 55 Ru -0.00175 -0.00073 1.63459 56 Ru -0.00278 -0.01639 -2.38846 57 Ru 0.00025 0.04937 0.28447 58 Ru 0.01495 -0.01770 -0.34410 59 Ru -0.03072 0.03089 -0.00542 60 Ru 0.05156 -0.13816 -0.15004 61 Ru -0.16763 0.11660 0.30866 62 Ru -0.02450 -0.06889 0.23789 63 Ru -0.00210 -0.00014 1.64278 64 Ru -0.00306 0.01572 -2.38870 65 Ru 0.03106 0.00173 0.36225 66 Ru 0.01522 0.01795 -0.34368 67 Ru 0.02287 -0.00030 0.00526 68 Ru 0.04896 0.14215 -0.15094 69 Ru -0.03318 0.07533 0.24714 70 O 0.57343 0.60633 0.29178 71 O 0.54595 -0.57608 0.28762 72 O -0.12985 -0.18014 -1.12496 73 Ti 0.04836 0.01853 -2.81720 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193158 -0.002531 20.173735 ( 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 0.056198 0.021140 23.374883 ( 0.0000, 0.0000, 0.0000) 9 O 3.188143 0.024709 22.713277 ( 0.0000, 0.0000, 0.0000) 10 O 1.243054 1.554293 21.386757 ( 0.0000, 0.0000, 0.0000) 11 O 5.147400 1.554308 21.421369 ( 0.0000, 0.0000, 0.0000) 12 O 0.111302 -0.001960 25.789596 ( 0.0000, 0.0000, 0.0000) 13 O 4.478000 1.554574 24.601066 ( 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 3.193109 3.111243 20.173940 ( 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 0.054893 3.088015 23.374152 ( 0.0000, 0.0000, 0.0000) 23 O 3.188855 3.085025 22.710905 ( 0.0000, 0.0000, 0.0000) 24 O 1.237342 4.664278 21.409408 ( 0.0000, 0.0000, 0.0000) 25 O 5.143016 4.651950 21.431377 ( 0.0000, 0.0000, 0.0000) 26 O 0.111911 3.111899 25.794061 ( 0.0000, 0.0000, 0.0000) 27 O 4.450804 4.663718 24.632677 ( 0.0000, 0.0000, 0.0000) 28 O 2.011667 4.720780 24.644304 ( 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 3.203191 6.217535 20.179595 ( 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 0.010924 6.218065 23.365628 ( 0.0000, 0.0000, 0.0000) 38 O 3.196047 6.217340 22.743852 ( 0.0000, 0.0000, 0.0000) 39 O 1.237360 7.770828 21.409393 ( 0.0000, 0.0000, 0.0000) 40 O 5.142948 7.783133 21.431470 ( 0.0000, 0.0000, 0.0000) 41 O 0.004983 6.217207 25.821558 ( 0.0000, 0.0000, 0.0000) 42 O 4.448631 7.772860 24.634132 ( 0.0000, 0.0000, 0.0000) 43 O 2.011895 7.714326 24.646673 ( 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 -0.000792 0.004505 21.425697 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181829 1.554398 21.434266 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220444 0.009122 24.761311 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.052311 1.556837 24.706874 ( 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 -0.000823 3.104207 21.425440 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186500 4.661227 21.446176 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221182 3.106909 24.764070 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028949 4.658048 24.678194 ( 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 -0.009576 6.217520 21.415034 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186267 7.773559 21.446232 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028829 7.776332 24.678661 ( 0.0000, 0.0000, 0.0000) 70 O 2.930869 2.859125 26.428577 ( 0.0000, 0.0000, 0.0000) 71 O 2.927102 0.253437 26.425486 ( 0.0000, 0.0000, 0.0000) 72 O 1.975650 1.566011 24.538058 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198649 6.218112 24.670069 ( 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 00:36:35 -2.09 +inf -531.526742 3 1 iter: 2 00:37:36 -1.47 -2.12 -617.363279 37 1 iter: 3 00:38:37 -1.73 -1.21 -530.670552 37 1 iter: 4 00:39:38 -2.44 -2.36 -530.410592 3 1 iter: 5 00:40:39 -3.09 -2.68 -530.355077 3 1 iter: 6 00:41:41 -3.60 -2.94 -530.347228 3 1 iter: 7 00:42:42 -3.93 -3.14 -530.330413 3 1 iter: 8 00:43:43 -3.78 -3.11 -530.334490 3 1 iter: 9 00:44:44 -4.06 -3.24 -530.324863 2 1 iter: 10 00:45:45 -4.54 -3.30 -530.330235 2 1 iter: 11 00:46:47 -4.63 -3.42 -530.326480 2 1 iter: 12 00:47:48 -5.03 -3.70 -530.326481 2 1 iter: 13 00:48:49 -5.26 -3.72 -530.329209 2 1 iter: 14 00:49:51 -5.49 -3.70 -530.325007 2 1 iter: 15 00:50:52 -5.78 -3.88 -530.326074 2 1 iter: 16 00:51:53 -6.05 -4.21 -530.326425 2 1 iter: 17 00:52:54 -6.32 -4.24 -530.325297 2 1 iter: 18 00:53:55 -6.45 -3.97 -530.326100 2 1 iter: 19 00:54:57 -6.68 -4.29 -530.326416 2 1 iter: 20 00:55:58 -6.81 -4.34 -530.326184 2 1 iter: 21 00:56:59 -6.86 -4.43 -530.326544 2 1 iter: 22 00:58:00 -6.92 -4.44 -530.326813 2 1 iter: 23 00:59:02 -7.06 -4.32 -530.325227 2 1 iter: 24 01:00:03 -6.95 -4.08 -530.326430 2 1 iter: 25 01:01:04 -7.16 -4.52 -530.326362 2 1 iter: 26 01:02:05 -7.40 -4.60 -530.326366 2 1 Converged after 26 iterations. Dipole moment: (-78.982740, -58.442253, -0.183011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.119043 Potential: -576.984227 External: +0.000000 XC: -390.337177 Entropy (-ST): -1.868450 Local: +23.810220 -------------------------- Free energy: -531.260591 Extrapolated: -530.326366 Dipole-layer corrected work functions: 5.682014, 6.237252 eV Fermi level: -5.95963 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -5.99961 0.39909 0 339 -5.95932 0.33281 0 340 -5.93224 0.28796 0 341 -5.89676 0.23187 1 338 -5.99733 0.39543 1 339 -5.98412 0.37395 1 340 -5.96180 0.33695 1 341 -5.93153 0.28680 No gap Forces in eV/Ang: 0 O -0.00171 0.00691 -0.32745 1 O 0.00339 0.00860 0.50481 2 O -0.45113 -0.00009 -0.65645 3 O 0.45228 -0.00012 -0.65905 4 O 0.00660 -0.02492 0.04022 5 O -0.04967 -0.02298 0.34554 6 O -0.03258 -0.00018 -0.00517 7 O 0.02630 0.00014 -0.02833 8 O -0.18137 -0.27744 -0.06091 9 O 0.07345 -0.14964 -0.04708 10 O -0.02530 0.00019 0.01377 11 O -0.00408 -0.00169 -0.00519 12 O -0.36998 -0.06126 -0.01019 13 O -0.06031 0.02099 0.10322 14 O -0.00168 -0.00657 -0.32751 15 O 0.00324 -0.00846 0.50533 16 O -0.45138 0.00332 -0.66132 17 O 0.45307 0.00079 -0.66162 18 O 0.00734 0.02428 0.04115 19 O -0.04908 0.02294 0.34587 20 O -0.03067 -0.00504 -0.02755 21 O 0.02704 0.01083 -0.02692 22 O -0.19431 0.28415 -0.06954 23 O 0.08529 0.15623 -0.04356 24 O 0.03098 0.03139 0.01421 25 O -0.01533 0.04084 -0.01964 26 O -0.36597 0.07911 0.01945 27 O 0.06532 0.13412 0.62294 28 O -0.13379 0.21856 0.44322 29 O -0.00086 -0.00023 -0.33974 30 O -0.00921 -0.00034 0.51044 31 O -0.45139 -0.00320 -0.66138 32 O 0.45295 -0.00069 -0.66170 33 O -0.01663 0.00059 -0.01946 34 O -0.05766 0.00078 0.30551 35 O -0.03037 0.00526 -0.02801 36 O 0.02648 -0.01073 -0.02771 37 O -0.02238 0.00769 0.02159 38 O 0.05572 0.00141 0.22775 39 O 0.02978 -0.03169 0.01431 40 O -0.01553 -0.03949 -0.01694 41 O 0.03042 0.00528 -0.12297 42 O 0.05468 -0.09269 0.61919 43 O -0.13812 -0.20125 0.43815 44 O 0.00567 -0.00487 1.41355 45 O 0.00548 0.00482 1.41323 46 O -0.00275 0.00006 1.42579 47 Ru -0.00171 0.00034 1.63579 48 Ru -0.01205 0.00063 -2.37100 49 Ru -0.00002 -0.05424 0.28174 50 Ru 0.01791 -0.00071 -0.34395 51 Ru -0.02767 -0.03790 -0.00589 52 Ru 0.03546 0.00078 -0.00705 53 Ru -0.07305 -0.12499 0.31804 54 Ru 0.00133 -0.00290 -0.27879 55 Ru -0.00169 -0.00024 1.63571 56 Ru -0.00243 -0.01732 -2.38140 57 Ru -0.00037 0.05337 0.28146 58 Ru 0.01498 -0.01627 -0.34269 59 Ru -0.02967 0.03821 -0.01309 60 Ru 0.04931 -0.15718 -0.20174 61 Ru -0.08204 0.07953 0.32167 62 Ru -0.02361 -0.01137 0.29619 63 Ru -0.00201 -0.00010 1.64497 64 Ru -0.00268 0.01666 -2.38171 65 Ru 0.03028 0.00188 0.36433 66 Ru 0.01522 0.01672 -0.34209 67 Ru 0.01779 0.00019 0.01952 68 Ru 0.04781 0.16307 -0.20269 69 Ru -0.03212 0.01571 0.30077 70 O 0.52392 0.53592 0.18187 71 O 0.48759 -0.51885 0.18336 72 O -0.03768 -0.11281 -0.97232 73 Ti 0.12046 0.01542 -2.42069 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193305 -0.002969 20.174320 ( 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 0.053111 0.016763 23.373993 ( 0.0000, 0.0000, 0.0000) 9 O 3.189440 0.022366 22.712376 ( 0.0000, 0.0000, 0.0000) 10 O 1.242648 1.554296 21.386843 ( 0.0000, 0.0000, 0.0000) 11 O 5.147313 1.554285 21.421261 ( 0.0000, 0.0000, 0.0000) 12 O 0.105185 -0.003387 25.789980 ( 0.0000, 0.0000, 0.0000) 13 O 4.478463 1.554771 24.602865 ( 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 3.193265 3.111673 20.174540 ( 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 0.051554 3.092528 23.373115 ( 0.0000, 0.0000, 0.0000) 23 O 3.190361 3.087521 22.709964 ( 0.0000, 0.0000, 0.0000) 24 O 1.237813 4.664766 21.409594 ( 0.0000, 0.0000, 0.0000) 25 O 5.142729 4.652571 21.431049 ( 0.0000, 0.0000, 0.0000) 26 O 0.105773 3.113624 25.794875 ( 0.0000, 0.0000, 0.0000) 27 O 4.451748 4.666864 24.643035 ( 0.0000, 0.0000, 0.0000) 28 O 2.010753 4.725663 24.651752 ( 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 3.202928 6.217552 20.179191 ( 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 0.010524 6.218164 23.366043 ( 0.0000, 0.0000, 0.0000) 38 O 3.196988 6.217388 22.748111 ( 0.0000, 0.0000, 0.0000) 39 O 1.237812 7.770334 21.409580 ( 0.0000, 0.0000, 0.0000) 40 O 5.142658 7.782530 21.431184 ( 0.0000, 0.0000, 0.0000) 41 O 0.005435 6.217293 25.820792 ( 0.0000, 0.0000, 0.0000) 42 O 4.449353 7.770365 24.644397 ( 0.0000, 0.0000, 0.0000) 43 O 2.010891 7.709673 24.654041 ( 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 -0.001130 0.004002 21.425810 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182193 1.554425 21.434453 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218103 0.006761 24.764506 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053614 1.556983 24.701363 ( 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 -0.001191 3.104711 21.425461 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187207 4.658648 21.443349 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218875 3.109200 24.767459 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028718 4.656677 24.681805 ( 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 -0.009196 6.217521 21.415278 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186947 7.776179 21.443394 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028494 7.777766 24.682369 ( 0.0000, 0.0000, 0.0000) 70 O 2.939313 2.867989 26.433928 ( 0.0000, 0.0000, 0.0000) 71 O 2.934859 0.244968 26.430622 ( 0.0000, 0.0000, 0.0000) 72 O 1.973564 1.563449 24.521062 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199701 6.218275 24.630083 ( 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 01:04:19 -2.09 +inf -530.599505 3 1 iter: 2 01:05:21 -2.71 -2.64 -531.082755 4 1 iter: 3 01:06:22 -2.91 -2.17 -532.085082 3 1 iter: 4 01:07:23 -3.32 -2.03 -530.526922 3 1 iter: 5 01:08:25 -4.05 -2.98 -530.510205 3 1 iter: 6 01:09:26 -4.13 -3.06 -530.486051 3 1 iter: 7 01:10:27 -4.53 -3.13 -530.486437 3 1 iter: 8 01:11:28 -4.95 -3.10 -530.494158 3 1 iter: 9 01:12:29 -4.91 -3.32 -530.501712 3 1 iter: 10 01:13:31 -4.71 -3.10 -530.486106 2 1 iter: 11 01:14:32 -4.84 -3.39 -530.487504 2 1 iter: 12 01:15:33 -5.18 -3.67 -530.490909 2 1 iter: 13 01:16:34 -5.47 -3.68 -530.486962 2 1 iter: 14 01:17:35 -5.54 -3.79 -530.489579 2 1 iter: 15 01:18:36 -5.75 -3.91 -530.492290 2 1 iter: 16 01:19:39 -6.28 -3.60 -530.490224 2 1 iter: 17 01:20:40 -6.41 -3.86 -530.489272 2 1 iter: 18 01:21:42 -6.58 -4.15 -530.489749 2 1 iter: 19 01:22:43 -6.59 -4.07 -530.488252 2 1 iter: 20 01:23:44 -6.82 -4.27 -530.488521 2 1 iter: 21 01:24:45 -6.80 -4.40 -530.488878 2 1 iter: 22 01:25:46 -6.53 -4.36 -530.489031 2 1 iter: 23 01:26:48 -6.85 -4.36 -530.487844 2 1 iter: 24 01:27:49 -7.12 -4.27 -530.488385 2 1 iter: 25 01:28:51 -7.55 -4.77 -530.488402 2 1 Converged after 25 iterations. Dipole moment: (-78.501254, -57.803280, -0.196317) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.310263 Potential: -578.124730 External: +0.000000 XC: -390.565484 Entropy (-ST): -1.868251 Local: +23.825674 -------------------------- Free energy: -531.422527 Extrapolated: -530.488402 Dipole-layer corrected work functions: 5.682668, 6.278276 eV Fermi level: -5.98047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.02221 0.40191 0 339 -5.98419 0.33953 0 340 -5.94911 0.28150 0 341 -5.91719 0.23124 1 338 -6.01286 0.38685 1 339 -6.00224 0.36947 1 340 -5.98263 0.33692 1 341 -5.95488 0.29091 No gap Forces in eV/Ang: 0 O -0.00170 0.00826 -0.32760 1 O 0.00331 0.00825 0.50950 2 O -0.45174 -0.00011 -0.65681 3 O 0.45264 -0.00014 -0.65930 4 O 0.00500 -0.02080 0.03358 5 O -0.04858 -0.02407 0.34397 6 O -0.03276 -0.00016 -0.00288 7 O 0.02679 0.00014 -0.02544 8 O -0.17978 -0.29729 -0.05732 9 O 0.07425 -0.15478 -0.04070 10 O -0.02482 0.00048 0.02559 11 O 0.00022 -0.00182 -0.00347 12 O -0.32250 -0.01538 -0.02445 13 O -0.12862 0.02306 0.08651 14 O -0.00167 -0.00795 -0.32764 15 O 0.00318 -0.00814 0.51005 16 O -0.45172 0.00372 -0.66195 17 O 0.45326 0.00132 -0.66230 18 O 0.00615 0.02007 0.03430 19 O -0.04792 0.02376 0.34368 20 O -0.03065 -0.00330 -0.02819 21 O 0.02712 0.01164 -0.02789 22 O -0.19124 0.30460 -0.06583 23 O 0.08526 0.15853 -0.03147 24 O 0.02998 0.03328 0.01177 25 O -0.01088 0.04381 -0.02541 26 O -0.32191 0.02654 -0.00219 27 O 0.06597 0.06721 0.61064 28 O -0.18220 0.06862 0.41196 29 O -0.00100 -0.00024 -0.34030 30 O -0.00902 -0.00033 0.50357 31 O -0.45171 -0.00358 -0.66200 32 O 0.45314 -0.00120 -0.66238 33 O -0.01390 0.00070 -0.02172 34 O -0.05590 0.00073 0.30745 35 O -0.03035 0.00354 -0.02870 36 O 0.02659 -0.01154 -0.02875 37 O -0.02496 0.00862 0.03304 38 O 0.05572 0.00154 -0.00397 39 O 0.02890 -0.03320 0.01178 40 O -0.01118 -0.04203 -0.02269 41 O 0.02346 0.00525 -0.14354 42 O 0.06175 -0.03669 0.61566 43 O -0.18404 -0.05678 0.40148 44 O 0.00542 -0.00536 1.40974 45 O 0.00526 0.00527 1.40943 46 O -0.00283 0.00008 1.42220 47 Ru -0.00166 0.00017 1.63582 48 Ru -0.01137 0.00061 -2.37508 49 Ru -0.00077 -0.05691 0.27167 50 Ru 0.01810 -0.00086 -0.34579 51 Ru -0.02532 -0.04039 -0.00919 52 Ru 0.03824 0.00058 0.00268 53 Ru -0.00538 -0.12051 0.31053 54 Ru -0.09626 -0.00673 -0.22148 55 Ru -0.00164 -0.00010 1.63571 56 Ru -0.00200 -0.01871 -2.38331 57 Ru -0.00112 0.05609 0.27142 58 Ru 0.01487 -0.01466 -0.34463 59 Ru -0.02728 0.04121 -0.01654 60 Ru 0.04438 -0.17774 -0.24703 61 Ru -0.01339 0.05722 0.30003 62 Ru -0.01895 0.02392 0.31967 63 Ru -0.00191 -0.00006 1.64581 64 Ru -0.00225 0.01809 -2.38368 65 Ru 0.02929 0.00200 0.36074 66 Ru 0.01508 0.01531 -0.34382 67 Ru 0.01298 0.00050 0.03470 68 Ru 0.04370 0.18493 -0.24764 69 Ru -0.02690 -0.02114 0.32087 70 O 0.49613 0.44512 0.13170 71 O 0.46785 -0.44938 0.13429 72 O 0.08120 -0.04761 -0.74046 73 Ti 0.16455 0.01759 -1.96894 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru OO O O Ti Ru O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193459 -0.003426 20.174898 ( 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 0.049491 0.011339 23.373006 ( 0.0000, 0.0000, 0.0000) 9 O 3.190992 0.019544 22.711395 ( 0.0000, 0.0000, 0.0000) 10 O 1.242183 1.554303 21.387109 ( 0.0000, 0.0000, 0.0000) 11 O 5.147269 1.554255 21.421162 ( 0.0000, 0.0000, 0.0000) 12 O 0.098764 -0.004413 25.790284 ( 0.0000, 0.0000, 0.0000) 13 O 4.478125 1.555020 24.604745 ( 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 3.193435 3.112120 20.175132 ( 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 0.047651 3.098126 23.371954 ( 0.0000, 0.0000, 0.0000) 23 O 3.192150 3.090487 22.709007 ( 0.0000, 0.0000, 0.0000) 24 O 1.238342 4.665361 21.409770 ( 0.0000, 0.0000, 0.0000) 25 O 5.142455 4.653333 21.430576 ( 0.0000, 0.0000, 0.0000) 26 O 0.099258 3.114901 25.795566 ( 0.0000, 0.0000, 0.0000) 27 O 4.452822 4.669668 24.655065 ( 0.0000, 0.0000, 0.0000) 28 O 2.009154 4.729309 24.660050 ( 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 3.202662 6.217573 20.178664 ( 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 0.010014 6.218291 23.366701 ( 0.0000, 0.0000, 0.0000) 38 O 3.198096 6.217447 22.749655 ( 0.0000, 0.0000, 0.0000) 39 O 1.238322 7.769738 21.409756 ( 0.0000, 0.0000, 0.0000) 40 O 5.142381 7.781793 21.430761 ( 0.0000, 0.0000, 0.0000) 41 O 0.005859 6.217393 25.819706 ( 0.0000, 0.0000, 0.0000) 42 O 4.450255 7.768148 24.656465 ( 0.0000, 0.0000, 0.0000) 43 O 2.009221 7.706209 24.662155 ( 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 -0.001481 0.003391 21.425914 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182638 1.554453 21.434838 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216209 0.004066 24.768040 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053839 1.557109 24.695647 ( 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 3.105329 21.425456 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187951 4.655325 21.439408 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217056 3.111615 24.771031 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028536 4.655488 24.686244 ( 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 -0.008816 6.217527 21.415786 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187670 7.779566 21.439444 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028201 7.779008 24.686874 ( 0.0000, 0.0000, 0.0000) 70 O 2.948859 2.877007 26.439553 ( 0.0000, 0.0000, 0.0000) 71 O 2.943704 0.236101 26.435975 ( 0.0000, 0.0000, 0.0000) 72 O 1.972796 1.561380 24.504575 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.201475 6.218497 24.590123 ( 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 01:31:04 -2.06 +inf -531.437375 3 1 iter: 2 01:32:06 -1.64 -2.22 -588.678318 34 1 iter: 3 01:33:07 -1.89 -1.30 -531.050750 34 1 iter: 4 01:34:09 -2.49 -2.26 -530.768828 3 1 iter: 5 01:35:10 -3.39 -2.54 -530.648960 3 1 iter: 6 01:36:11 -3.81 -3.03 -530.637317 3 1 iter: 7 01:37:12 -4.00 -3.16 -530.626554 3 1 iter: 8 01:38:13 -4.15 -3.09 -530.651335 2 1 iter: 9 01:39:15 -4.31 -3.01 -530.631605 2 1 iter: 10 01:40:16 -4.37 -3.37 -530.632857 2 1 iter: 11 01:41:17 -4.74 -3.37 -530.625415 3 1 iter: 12 01:42:18 -4.79 -3.61 -530.630138 3 1 iter: 13 01:43:19 -5.18 -3.55 -530.625685 3 1 iter: 14 01:44:21 -5.50 -3.77 -530.627082 2 1 iter: 15 01:45:22 -5.71 -3.96 -530.627098 2 1 iter: 16 01:46:23 -6.15 -4.13 -530.627358 2 1 iter: 17 01:47:24 -6.06 -4.21 -530.628671 2 1 iter: 18 01:48:26 -6.45 -4.05 -530.626604 2 1 iter: 19 01:49:27 -6.48 -3.92 -530.627694 2 1 iter: 20 01:50:28 -6.64 -4.18 -530.628120 2 1 iter: 21 01:51:29 -6.79 -4.33 -530.627402 2 1 iter: 22 01:52:31 -6.94 -4.63 -530.627842 2 1 iter: 23 01:53:32 -7.30 -4.58 -530.627646 2 1 iter: 24 01:54:33 -7.47 -4.84 -530.627122 2 1 Converged after 24 iterations. Dipole moment: (-77.875565, -57.032399, -0.208263) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.559437 Potential: -579.279163 External: +0.000000 XC: -390.809130 Entropy (-ST): -1.866936 Local: +23.835202 -------------------------- Free energy: -531.560590 Extrapolated: -530.627122 Dipole-layer corrected work functions: 5.683548, 6.315400 eV Fermi level: -5.99947 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.04432 0.40685 0 339 -6.00500 0.34255 0 340 -5.96430 0.27530 0 341 -5.93615 0.23119 1 338 -6.02757 0.37985 1 339 -6.01764 0.36353 1 340 -6.00221 0.33789 1 341 -5.97752 0.29689 No gap Forces in eV/Ang: 0 O -0.00170 0.00946 -0.32839 1 O 0.00322 0.00789 0.51361 2 O -0.45191 -0.00012 -0.65767 3 O 0.45260 -0.00014 -0.66001 4 O 0.00404 -0.00590 0.01371 5 O -0.04723 -0.02494 0.34309 6 O -0.03285 -0.00015 0.00009 7 O 0.02720 0.00014 -0.02185 8 O -0.17902 -0.31068 -0.05710 9 O 0.07823 -0.15685 -0.02630 10 O -0.02231 0.00089 0.03828 11 O 0.00468 -0.00190 -0.00158 12 O -0.24842 0.03564 -0.02850 13 O -0.18181 0.02283 0.06450 14 O -0.00168 -0.00920 -0.32844 15 O 0.00309 -0.00782 0.51414 16 O -0.45176 0.00371 -0.66303 17 O 0.45312 0.00144 -0.66344 18 O 0.00551 0.00534 0.01413 19 O -0.04646 0.02439 0.34211 20 O -0.03035 -0.00161 -0.02847 21 O 0.02695 0.01237 -0.02852 22 O -0.17861 0.30977 -0.05973 23 O 0.08760 0.15802 -0.01172 24 O 0.02867 0.03379 0.00670 25 O -0.00511 0.04655 -0.03475 26 O -0.25619 -0.03054 -0.01238 27 O -0.00351 -0.00714 0.55790 28 O -0.17993 -0.04852 0.35113 29 O -0.00117 -0.00024 -0.34081 30 O -0.00889 -0.00033 0.49462 31 O -0.45175 -0.00358 -0.66307 32 O 0.45303 -0.00130 -0.66351 33 O -0.01115 0.00074 -0.02554 34 O -0.05399 0.00068 0.31094 35 O -0.03006 0.00184 -0.02902 36 O 0.02645 -0.01227 -0.02946 37 O -0.02655 0.00906 0.04859 38 O 0.04721 0.00148 -0.36250 39 O 0.02776 -0.03340 0.00650 40 O -0.00551 -0.04416 -0.03195 41 O 0.01688 0.00476 -0.15017 42 O 0.00833 0.02422 0.56936 43 O -0.18427 0.05546 0.34051 44 O 0.00511 -0.00501 1.40688 45 O 0.00498 0.00489 1.40657 46 O -0.00293 0.00009 1.42019 47 Ru -0.00160 0.00067 1.63465 48 Ru -0.01070 0.00059 -2.38207 49 Ru -0.00144 -0.05730 0.25924 50 Ru 0.01822 -0.00099 -0.34730 51 Ru -0.02246 -0.04133 -0.01260 52 Ru 0.03942 0.00049 0.01312 53 Ru 0.04090 -0.10153 0.29683 54 Ru -0.15552 -0.00793 -0.17161 55 Ru -0.00157 -0.00062 1.63452 56 Ru -0.00149 -0.02040 -2.38570 57 Ru -0.00176 0.05658 0.25906 58 Ru 0.01459 -0.01300 -0.34622 59 Ru -0.02420 0.04270 -0.01987 60 Ru 0.03783 -0.18498 -0.28628 61 Ru 0.03208 0.03044 0.28335 62 Ru -0.00980 0.04667 0.31951 63 Ru -0.00180 -0.00004 1.64533 64 Ru -0.00173 0.01980 -2.38611 65 Ru 0.02839 0.00208 0.35473 66 Ru 0.01479 0.01385 -0.34518 67 Ru 0.00895 0.00072 0.04978 68 Ru 0.03779 0.19293 -0.28656 69 Ru -0.01694 -0.04541 0.31775 70 O 0.44684 0.36935 0.09465 71 O 0.43681 -0.36412 0.10030 72 O 0.13218 -0.01735 -0.56479 73 Ti 0.19813 0.01840 -1.42741 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru OO O O Ti Ru O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193632 -0.003738 20.175274 ( 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 0.045092 0.004537 23.371797 ( 0.0000, 0.0000, 0.0000) 9 O 3.192951 0.016078 22.710433 ( 0.0000, 0.0000, 0.0000) 10 O 1.241662 1.554318 21.387633 ( 0.0000, 0.0000, 0.0000) 11 O 5.147283 1.554219 21.421076 ( 0.0000, 0.0000, 0.0000) 12 O 0.092180 -0.004857 25.790608 ( 0.0000, 0.0000, 0.0000) 13 O 4.476888 1.555319 24.606689 ( 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 3.193633 3.112422 20.175520 ( 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 0.043103 3.105004 23.370631 ( 0.0000, 0.0000, 0.0000) 23 O 3.194374 3.094091 22.708154 ( 0.0000, 0.0000, 0.0000) 24 O 1.238963 4.666089 21.409902 ( 0.0000, 0.0000, 0.0000) 25 O 5.142216 4.654299 21.429851 ( 0.0000, 0.0000, 0.0000) 26 O 0.092420 3.115557 25.796269 ( 0.0000, 0.0000, 0.0000) 27 O 4.452916 4.671916 24.668859 ( 0.0000, 0.0000, 0.0000) 28 O 2.007358 4.731985 24.669164 ( 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 3.202382 6.217599 20.177955 ( 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 0.009372 6.218452 23.367741 ( 0.0000, 0.0000, 0.0000) 38 O 3.199299 6.217518 22.745760 ( 0.0000, 0.0000, 0.0000) 39 O 1.238922 7.769013 21.409884 ( 0.0000, 0.0000, 0.0000) 40 O 5.142136 7.780869 21.430098 ( 0.0000, 0.0000, 0.0000) 41 O 0.006276 6.217506 25.818278 ( 0.0000, 0.0000, 0.0000) 42 O 4.450405 7.766394 24.670413 ( 0.0000, 0.0000, 0.0000) 43 O 2.007297 7.703678 24.671042 ( 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 -0.001866 0.002637 21.425982 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183198 1.554486 21.435458 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214575 0.001139 24.772218 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.053255 1.557240 24.689460 ( 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 -0.002004 3.106101 21.425394 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188752 4.651202 21.434013 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215499 3.114088 24.775231 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028463 4.654404 24.691605 ( 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 -0.008419 6.217538 21.416640 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188456 7.783779 21.434043 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.028006 7.780136 24.692273 ( 0.0000, 0.0000, 0.0000) 70 O 2.959727 2.886800 26.445705 ( 0.0000, 0.0000, 0.0000) 71 O 2.954023 0.226681 26.441841 ( 0.0000, 0.0000, 0.0000) 72 O 1.972614 1.559314 24.487252 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204129 6.218785 24.550212 ( 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 01:56:47 -1.99 +inf -533.015896 4 1 iter: 2 01:57:49 -1.18 -1.98 -673.736051 37 1 iter: 3 01:58:51 -1.50 -1.09 -532.230061 36 1 iter: 4 01:59:52 -2.07 -2.02 -530.830676 3 1 iter: 5 02:00:53 -2.70 -2.72 -530.806512 2 1 iter: 6 02:01:54 -3.34 -2.84 -530.753258 3 1 iter: 7 02:02:56 -3.67 -3.03 -530.755261 3 1 iter: 8 02:03:57 -3.81 -3.00 -530.749744 3 1 iter: 9 02:04:58 -3.98 -2.82 -530.746461 3 1 iter: 10 02:05:59 -4.05 -3.30 -530.744498 2 1 iter: 11 02:07:01 -4.29 -3.47 -530.740779 3 1 iter: 12 02:08:02 -4.44 -3.37 -530.747627 2 1 iter: 13 02:09:03 -4.80 -3.44 -530.742257 2 1 iter: 14 02:10:05 -5.03 -3.66 -530.743006 2 1 iter: 15 02:11:06 -5.32 -3.91 -530.741883 2 1 iter: 16 02:12:07 -5.68 -4.01 -530.744437 2 1 iter: 17 02:13:08 -5.86 -3.89 -530.742780 2 1 iter: 18 02:14:09 -6.03 -4.15 -530.744048 2 1 iter: 19 02:15:11 -6.27 -3.98 -530.740875 2 1 iter: 20 02:16:12 -6.25 -3.72 -530.743263 2 1 iter: 21 02:17:13 -6.53 -4.22 -530.743118 2 1 iter: 22 02:18:14 -6.80 -4.28 -530.743304 2 1 iter: 23 02:19:15 -6.90 -4.32 -530.743242 2 1 iter: 24 02:20:17 -7.12 -4.17 -530.743289 2 1 iter: 25 02:21:18 -6.56 -4.32 -530.739648 2 1 iter: 26 02:22:19 -6.43 -3.61 -530.743212 2 1 iter: 27 02:23:21 -7.08 -4.37 -530.742971 2 1 iter: 28 02:24:22 -7.29 -4.56 -530.742876 2 1 iter: 29 02:25:23 -7.78 -4.76 -530.742943 2 1 Converged after 29 iterations. Dipole moment: (-77.102497, -56.114474, -0.220287) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +417.830692 Potential: -580.420979 External: +0.000000 XC: -391.054499 Entropy (-ST): -1.862917 Local: +23.833302 -------------------------- Free energy: -531.674401 Extrapolated: -530.742943 Dipole-layer corrected work functions: 5.681983, 6.350316 eV Fermi level: -6.01615 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.06437 0.41218 0 339 -6.02073 0.34096 0 340 -5.97758 0.26983 0 341 -5.95288 0.23127 1 338 -6.04036 0.37348 1 339 -6.02934 0.35529 1 340 -6.02072 0.34094 1 341 -5.99829 0.30365 No gap Forces in eV/Ang: 0 O -0.00170 0.01006 -0.32700 1 O 0.00305 0.00587 0.51658 2 O -0.45187 -0.00009 -0.65676 3 O 0.45236 -0.00012 -0.65894 4 O 0.00302 0.02605 -0.01985 5 O -0.04527 -0.02542 0.34363 6 O -0.03180 -0.00011 0.00416 7 O 0.02645 0.00015 -0.01694 8 O -0.15277 -0.27279 -0.04699 9 O 0.08177 -0.15393 -0.00335 10 O -0.01867 0.00120 0.05347 11 O 0.01055 -0.00173 0.00278 12 O -0.17879 0.08588 -0.00839 13 O -0.21723 0.02122 0.03655 14 O -0.00168 -0.00983 -0.32708 15 O 0.00290 -0.00583 0.51705 16 O -0.45175 0.00415 -0.66218 17 O 0.45291 0.00200 -0.66267 18 O 0.00473 -0.02607 -0.01969 19 O -0.04450 0.02468 0.34179 20 O -0.02986 0.00010 -0.02671 21 O 0.02662 0.01307 -0.02706 22 O -0.14300 0.26379 -0.04486 23 O 0.08446 0.14911 0.01698 24 O 0.02546 0.03122 -0.00130 25 O 0.00342 0.04731 -0.04632 26 O -0.19189 -0.07893 0.00921 27 O -0.06103 -0.08541 0.44437 28 O -0.14611 -0.11891 0.26782 29 O -0.00143 -0.00025 -0.33967 30 O -0.00885 -0.00035 0.48319 31 O -0.45173 -0.00405 -0.66222 32 O 0.45284 -0.00188 -0.66273 33 O -0.00827 0.00078 -0.03402 34 O -0.05177 0.00062 0.31789 35 O -0.02958 0.00013 -0.02729 36 O 0.02613 -0.01299 -0.02806 37 O -0.02913 0.00874 0.06737 38 O 0.04048 0.00151 -0.77903 39 O 0.02485 -0.03040 -0.00170 40 O 0.00289 -0.04445 -0.04388 41 O 0.00765 0.00357 -0.13105 42 O -0.04385 0.08163 0.43761 43 O -0.15120 0.12533 0.25976 44 O 0.00478 -0.00591 1.41131 45 O 0.00467 0.00582 1.41100 46 O -0.00300 0.00005 1.42480 47 Ru -0.00155 -0.00005 1.63572 48 Ru -0.00996 0.00060 -2.37594 49 Ru -0.00202 -0.05540 0.24781 50 Ru 0.01825 -0.00118 -0.34617 51 Ru -0.01939 -0.04028 -0.01412 52 Ru 0.04053 0.00062 0.02724 53 Ru 0.07133 -0.07060 0.28122 54 Ru -0.19292 -0.00920 -0.11256 55 Ru -0.00153 0.00011 1.63558 56 Ru -0.00087 -0.02040 -2.37557 57 Ru -0.00226 0.05483 0.24780 58 Ru 0.01423 -0.00984 -0.34531 59 Ru -0.02064 0.04186 -0.02065 60 Ru 0.03160 -0.18623 -0.31861 61 Ru 0.06153 -0.00247 0.26678 62 Ru -0.00383 0.05494 0.31920 63 Ru -0.00166 -0.00006 1.64719 64 Ru -0.00111 0.01981 -2.37597 65 Ru 0.02755 0.00211 0.35023 66 Ru 0.01441 0.01093 -0.34404 67 Ru 0.00609 0.00102 0.06473 68 Ru 0.03208 0.19417 -0.31879 69 Ru -0.00849 -0.05505 0.31481 70 O 0.36970 0.29785 0.05143 71 O 0.37574 -0.29427 0.07839 72 O 0.17625 0.00298 -0.39284 73 Ti 0.20135 0.01429 -0.77945 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.193834 -0.003548 20.175151 ( 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 0.039912 -0.003530 23.370403 ( 0.0000, 0.0000, 0.0000) 9 O 3.195540 0.011646 22.709621 ( 0.0000, 0.0000, 0.0000) 10 O 1.241057 1.554344 21.388598 ( 0.0000, 0.0000, 0.0000) 11 O 5.147403 1.554175 21.421050 ( 0.0000, 0.0000, 0.0000) 12 O 0.084954 -0.004501 25.791361 ( 0.0000, 0.0000, 0.0000) 13 O 4.474536 1.555692 24.608694 ( 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 3.193872 3.112229 20.175408 ( 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 0.037905 3.113017 23.369178 ( 0.0000, 0.0000, 0.0000) 23 O 3.197178 3.098586 22.707594 ( 0.0000, 0.0000, 0.0000) 24 O 1.239708 4.666978 21.409931 ( 0.0000, 0.0000, 0.0000) 25 O 5.142066 4.655558 21.428707 ( 0.0000, 0.0000, 0.0000) 26 O 0.084778 3.115517 25.797555 ( 0.0000, 0.0000, 0.0000) 27 O 4.451955 4.673335 24.684579 ( 0.0000, 0.0000, 0.0000) 28 O 2.005622 4.734183 24.679402 ( 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 3.202070 6.217632 20.176888 ( 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 0.008503 6.218656 23.369405 ( 0.0000, 0.0000, 0.0000) 38 O 3.200723 6.217606 22.733192 ( 0.0000, 0.0000, 0.0000) 39 O 1.239645 7.768135 21.409905 ( 0.0000, 0.0000, 0.0000) 40 O 5.141976 7.779672 21.429027 ( 0.0000, 0.0000, 0.0000) 41 O 0.006658 6.217631 25.816657 ( 0.0000, 0.0000, 0.0000) 42 O 4.449613 7.765234 24.685990 ( 0.0000, 0.0000, 0.0000) 43 O 2.005383 7.701670 24.681036 ( 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 -0.002325 0.001674 21.426018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183966 1.554529 21.436464 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213070 -0.002005 24.777633 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051781 1.557359 24.682613 ( 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 -0.002507 3.107089 21.425271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189689 4.645892 21.426449 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214051 3.116547 24.780664 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028454 4.653270 24.698632 ( 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 -0.007967 6.217557 21.418011 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189380 7.789212 21.426474 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.027880 7.781305 24.699303 ( 0.0000, 0.0000, 0.0000) 70 O 2.972413 2.898193 26.452537 ( 0.0000, 0.0000, 0.0000) 71 O 2.966304 0.215741 26.448726 ( 0.0000, 0.0000, 0.0000) 72 O 1.973279 1.557053 24.468007 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.207654 6.219096 24.510369 ( 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 02:27:37 -1.91 +inf -530.916060 3 1 iter: 2 02:28:39 -2.54 -2.63 -534.192619 4 1 iter: 3 02:29:40 -2.88 -1.87 -530.896682 3 1 iter: 4 02:30:41 -3.41 -2.61 -530.936843 3 1 iter: 5 02:31:43 -4.06 -2.70 -530.882972 3 1 iter: 6 02:32:44 -4.14 -2.85 -530.840296 3 1 iter: 7 02:33:45 -4.52 -3.18 -530.839401 3 1 iter: 8 02:34:46 -4.74 -3.23 -530.846304 2 1 iter: 9 02:35:47 -4.79 -3.23 -530.838394 2 1 iter: 10 02:36:48 -4.83 -3.21 -530.836983 3 1 iter: 11 02:37:49 -5.21 -3.23 -530.838833 2 1 iter: 12 02:38:51 -5.30 -3.29 -530.840056 3 1 iter: 13 02:39:52 -5.33 -3.50 -530.838945 2 1 iter: 14 02:40:53 -5.28 -3.58 -530.838747 2 1 iter: 15 02:41:54 -5.39 -3.62 -530.846208 2 1 iter: 16 02:42:55 -6.11 -3.53 -530.843722 2 1 iter: 17 02:43:56 -6.18 -3.67 -530.841940 2 1 iter: 18 02:44:57 -6.13 -3.99 -530.840437 2 1 iter: 19 02:45:58 -6.25 -4.21 -530.840668 2 1 iter: 20 02:47:00 -6.46 -4.34 -530.839337 2 1 iter: 21 02:48:01 -6.74 -4.02 -530.840771 2 1 iter: 22 02:49:02 -6.91 -4.49 -530.840540 2 1 iter: 23 02:50:03 -7.50 -4.82 -530.840404 2 1 Converged after 23 iterations. Dipole moment: (-76.131329, -55.077068, -0.229151) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.151881 Potential: -581.605479 External: +0.000000 XC: -391.272290 Entropy (-ST): -1.860099 Local: +23.815533 -------------------------- Free energy: -531.770454 Extrapolated: -530.840404 Dipole-layer corrected work functions: 5.682997, 6.378220 eV Fermi level: -6.03061 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.08256 0.41802 0 339 -6.03524 0.34105 0 340 -5.98925 0.26536 0 341 -5.96825 0.23264 1 338 -6.05232 0.36937 1 339 -6.04072 0.35016 1 340 -6.03765 0.34507 1 341 -6.01633 0.30958 No gap Forces in eV/Ang: 0 O -0.00163 0.01048 -0.32748 1 O 0.00288 0.00307 0.51825 2 O -0.45187 -0.00009 -0.65795 3 O 0.45214 -0.00011 -0.65998 4 O 0.00185 0.06401 -0.06114 5 O -0.04306 -0.02543 0.34468 6 O -0.03048 -0.00009 0.00427 7 O 0.02540 0.00015 -0.01596 8 O -0.12840 -0.22362 -0.01838 9 O 0.08750 -0.15248 0.02264 10 O -0.01325 0.00134 0.06930 11 O 0.01336 -0.00135 0.00704 12 O -0.14815 0.12013 0.02237 13 O -0.23106 0.01880 0.01569 14 O -0.00162 -0.01029 -0.32763 15 O 0.00273 -0.00310 0.51867 16 O -0.45190 0.00422 -0.66339 17 O 0.45286 0.00218 -0.66398 18 O 0.00374 -0.06312 -0.06110 19 O -0.04239 0.02451 0.34187 20 O -0.03062 0.00138 -0.02667 21 O 0.02758 0.01333 -0.02729 22 O -0.11731 0.21916 -0.01629 23 O 0.08398 0.14415 0.04409 24 O 0.02028 0.02562 -0.01404 25 O 0.01401 0.04553 -0.06367 26 O -0.16597 -0.11126 0.03337 27 O -0.08930 -0.01660 0.34772 28 O -0.10013 -0.12964 0.19971 29 O -0.00162 -0.00026 -0.33982 30 O -0.00885 -0.00030 0.46819 31 O -0.45186 -0.00413 -0.66342 32 O 0.45281 -0.00206 -0.66404 33 O -0.00473 0.00081 -0.05856 34 O -0.04885 0.00052 0.32679 35 O -0.03034 -0.00115 -0.02729 36 O 0.02711 -0.01326 -0.02836 37 O -0.03527 0.00819 0.09516 38 O 0.04258 0.00086 -1.13190 39 O 0.02000 -0.02433 -0.01449 40 O 0.01340 -0.04221 -0.06192 41 O -0.00195 0.00244 -0.10301 42 O -0.06711 0.00816 0.32685 43 O -0.10518 0.13500 0.19413 44 O 0.00437 -0.00643 1.40918 45 O 0.00428 0.00633 1.40888 46 O -0.00307 0.00004 1.42236 47 Ru -0.00151 -0.00053 1.63444 48 Ru -0.00900 0.00058 -2.38349 49 Ru -0.00248 -0.04848 0.22580 50 Ru 0.01814 -0.00145 -0.34790 51 Ru -0.01344 -0.03249 -0.01512 52 Ru 0.03670 0.00062 0.04336 53 Ru 0.09164 -0.01713 0.22051 54 Ru -0.21248 -0.00922 -0.07689 55 Ru -0.00150 0.00059 1.63431 56 Ru -0.00016 -0.02025 -2.37659 57 Ru -0.00261 0.04808 0.22606 58 Ru 0.01365 -0.00518 -0.34728 59 Ru -0.01400 0.03421 -0.01997 60 Ru 0.02511 -0.16307 -0.32675 61 Ru 0.08358 -0.05031 0.19763 62 Ru -0.00323 0.04971 0.26824 63 Ru -0.00153 -0.00006 1.64656 64 Ru -0.00040 0.01970 -2.37697 65 Ru 0.02664 0.00209 0.33609 66 Ru 0.01380 0.00663 -0.34573 67 Ru 0.00414 0.00140 0.07795 68 Ru 0.02626 0.16990 -0.32723 69 Ru -0.00454 -0.05219 0.26115 70 O 0.29389 0.22404 0.04326 71 O 0.29278 -0.22450 0.05573 72 O 0.22943 0.01839 -0.17975 73 Ti 0.14568 0.00105 -0.14879 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194067 -0.002515 20.174169 ( 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 0.033597 -0.013228 23.369104 ( 0.0000, 0.0000, 0.0000) 9 O 3.199057 0.005784 22.709110 ( 0.0000, 0.0000, 0.0000) 10 O 1.240365 1.554380 21.390234 ( 0.0000, 0.0000, 0.0000) 11 O 5.147623 1.554123 21.421110 ( 0.0000, 0.0000, 0.0000) 12 O 0.076057 -0.003222 25.792837 ( 0.0000, 0.0000, 0.0000) 13 O 4.470745 1.556178 24.610893 ( 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 3.194157 3.111210 20.174437 ( 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 0.031608 3.122723 23.367804 ( 0.0000, 0.0000, 0.0000) 23 O 3.200847 3.104447 22.707467 ( 0.0000, 0.0000, 0.0000) 24 O 1.240598 4.668048 21.409724 ( 0.0000, 0.0000, 0.0000) 25 O 5.142092 4.657198 21.426846 ( 0.0000, 0.0000, 0.0000) 26 O 0.075258 3.114700 25.799625 ( 0.0000, 0.0000, 0.0000) 27 O 4.450090 4.676301 24.703348 ( 0.0000, 0.0000, 0.0000) 28 O 2.003953 4.736555 24.691498 ( 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 3.201725 6.217675 20.175003 ( 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 0.007241 6.218922 23.372145 ( 0.0000, 0.0000, 0.0000) 38 O 3.202634 6.217703 22.709249 ( 0.0000, 0.0000, 0.0000) 39 O 1.240512 7.767092 21.409686 ( 0.0000, 0.0000, 0.0000) 40 O 5.141988 7.778125 21.427248 ( 0.0000, 0.0000, 0.0000) 41 O 0.006986 6.217772 25.814727 ( 0.0000, 0.0000, 0.0000) 42 O 4.448093 7.762514 24.704282 ( 0.0000, 0.0000, 0.0000) 43 O 2.003485 7.699544 24.692861 ( 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 -0.002849 0.000527 21.425984 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184968 1.554581 21.438027 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211796 -0.004978 24.784170 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049107 1.557460 24.674543 ( 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 -0.003075 3.108276 21.425053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190827 4.639351 21.416156 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212835 3.118539 24.787032 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028408 4.652002 24.707250 ( 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 -0.007434 6.217590 21.420111 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190515 7.795907 21.416167 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.027738 7.782576 24.707866 ( 0.0000, 0.0000, 0.0000) 70 O 2.987700 2.911766 26.460715 ( 0.0000, 0.0000, 0.0000) 71 O 2.980954 0.202663 26.456761 ( 0.0000, 0.0000, 0.0000) 72 O 1.975628 1.554554 24.447129 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.211437 6.219269 24.470549 ( 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 02:52:17 -1.79 +inf -531.473335 3 1 iter: 2 02:53:18 -1.72 -2.28 -575.597844 36 1 iter: 3 02:54:19 -1.98 -1.36 -531.092615 37 1 iter: 4 02:55:21 -2.63 -2.46 -531.020401 3 1 iter: 5 02:56:22 -3.47 -2.69 -530.943675 3 1 iter: 6 02:57:23 -3.96 -3.09 -530.930977 3 1 iter: 7 02:58:24 -4.22 -3.15 -530.925778 3 1 iter: 8 02:59:25 -4.17 -3.06 -531.010526 2 1 iter: 9 03:00:27 -4.48 -2.69 -530.927848 2 1 iter: 10 03:01:28 -4.40 -3.29 -530.933199 2 1 iter: 11 03:02:29 -4.80 -3.31 -530.940587 3 1 iter: 12 03:03:31 -4.81 -3.11 -530.944931 2 1 iter: 13 03:04:32 -4.82 -3.10 -530.924320 3 1 iter: 14 03:05:33 -5.05 -3.37 -530.930059 2 1 iter: 15 03:06:34 -5.44 -3.73 -530.927769 2 1 iter: 16 03:07:35 -5.80 -3.98 -530.927051 2 1 iter: 17 03:08:36 -6.07 -3.94 -530.927545 2 1 iter: 18 03:09:38 -6.30 -3.94 -530.928522 2 1 iter: 19 03:10:39 -6.39 -3.94 -530.926690 2 1 iter: 20 03:11:42 -6.63 -3.92 -530.927565 2 1 iter: 21 03:12:46 -6.62 -4.05 -530.928129 2 1 iter: 22 03:13:47 -6.82 -4.40 -530.927360 2 1 iter: 23 03:14:48 -7.11 -4.37 -530.928127 2 1 iter: 24 03:15:49 -7.35 -4.68 -530.927891 2 1 iter: 25 03:16:51 -7.51 -4.73 -530.928014 2 1 Converged after 25 iterations. Dipole moment: (-74.809256, -53.892458, -0.238162) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.980797 Potential: -582.369324 External: +0.000000 XC: -391.397350 Entropy (-ST): -1.855659 Local: +23.785693 -------------------------- Free energy: -531.855843 Extrapolated: -530.928014 Dipole-layer corrected work functions: 5.682492, 6.405055 eV Fermi level: -6.04377 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.09802 0.42158 0 339 -6.04890 0.34188 0 340 -6.00076 0.26272 0 341 -5.98253 0.23433 1 338 -6.06758 0.37282 1 339 -6.05694 0.35524 1 340 -6.04550 0.33620 1 341 -6.03079 0.31173 No gap Forces in eV/Ang: 0 O -0.00158 0.01029 -0.32688 1 O 0.00265 -0.00055 0.51725 2 O -0.45105 -0.00008 -0.65801 3 O 0.45107 -0.00010 -0.65984 4 O -0.00037 0.11772 -0.11709 5 O -0.03990 -0.02370 0.34716 6 O -0.02734 -0.00005 0.00384 7 O 0.02251 0.00017 -0.01517 8 O -0.12578 -0.21300 0.01095 9 O 0.08730 -0.13447 0.05104 10 O -0.00655 0.00155 0.09026 11 O 0.01445 -0.00080 0.01360 12 O -0.14888 0.15504 0.05863 13 O -0.21902 0.01427 -0.01512 14 O -0.00157 -0.01018 -0.32709 15 O 0.00248 0.00044 0.51758 16 O -0.45141 0.00386 -0.66337 17 O 0.45214 0.00196 -0.66406 18 O 0.00140 -0.11564 -0.11736 19 O -0.03933 0.02252 0.34324 20 O -0.03042 0.00189 -0.02469 21 O 0.02758 0.01275 -0.02555 22 O -0.11192 0.20942 0.01593 23 O 0.07539 0.12345 0.06781 24 O 0.01247 0.01609 -0.03000 25 O 0.02938 0.04245 -0.08685 26 O -0.14584 -0.15043 0.03970 27 O -0.16220 0.03418 0.25897 28 O -0.03278 -0.09882 0.11509 29 O -0.00189 -0.00026 -0.33831 30 O -0.00894 -0.00024 0.45021 31 O -0.45137 -0.00380 -0.66338 32 O 0.45213 -0.00183 -0.66409 33 O -0.00227 0.00088 -0.10131 34 O -0.04487 0.00042 0.33980 35 O -0.03015 -0.00164 -0.02531 36 O 0.02714 -0.01269 -0.02665 37 O -0.04272 0.00684 0.11845 38 O 0.03205 0.00015 -1.18488 39 O 0.01256 -0.01418 -0.03064 40 O 0.02853 -0.03813 -0.08547 41 O -0.00904 0.00107 -0.05860 42 O -0.14250 -0.05655 0.26606 43 O -0.03033 0.09978 0.10916 44 O 0.00385 -0.00612 1.41023 45 O 0.00378 0.00602 1.40996 46 O -0.00310 0.00003 1.42273 47 Ru -0.00142 -0.00065 1.63348 48 Ru -0.00785 0.00052 -2.38617 49 Ru -0.00284 -0.03371 0.19942 50 Ru 0.01789 -0.00172 -0.34588 51 Ru -0.00644 -0.02069 -0.01232 52 Ru 0.03219 0.00038 0.05645 53 Ru 0.11046 0.02393 0.14919 54 Ru -0.20321 -0.00788 -0.02468 55 Ru -0.00141 0.00070 1.63335 56 Ru 0.00064 -0.01880 -2.36917 57 Ru -0.00281 0.03351 0.20009 58 Ru 0.01298 0.00129 -0.34575 59 Ru -0.00603 0.02302 -0.01521 60 Ru 0.01746 -0.11471 -0.30164 61 Ru 0.10269 -0.08233 0.12984 62 Ru -0.01092 0.03559 0.21958 63 Ru -0.00136 -0.00006 1.64630 64 Ru 0.00040 0.01831 -2.36953 65 Ru 0.02565 0.00197 0.31605 66 Ru 0.01313 0.00058 -0.34394 67 Ru 0.00303 0.00174 0.09043 68 Ru 0.01938 0.11965 -0.30216 69 Ru -0.00857 -0.03874 0.20978 70 O 0.22182 0.17411 0.04371 71 O 0.27032 -0.19137 0.09873 72 O 0.15394 0.05758 0.02345 73 Ti 0.08081 -0.00859 0.40857 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194316 0.000294 20.171415 ( 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 0.025028 -0.026392 23.367997 ( 0.0000, 0.0000, 0.0000) 9 O 3.203913 -0.001993 22.709205 ( 0.0000, 0.0000, 0.0000) 10 O 1.239570 1.554436 21.393115 ( 0.0000, 0.0000, 0.0000) 11 O 5.147982 1.554063 21.421371 ( 0.0000, 0.0000, 0.0000) 12 O 0.063917 -0.000272 25.795547 ( 0.0000, 0.0000, 0.0000) 13 O 4.464961 1.556809 24.613094 ( 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 3.194480 3.108450 20.171692 ( 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 0.023169 3.135900 23.366672 ( 0.0000, 0.0000, 0.0000) 23 O 3.205693 3.112121 22.708049 ( 0.0000, 0.0000, 0.0000) 24 O 1.241658 4.669313 21.409052 ( 0.0000, 0.0000, 0.0000) 25 O 5.142535 4.659430 21.423675 ( 0.0000, 0.0000, 0.0000) 26 O 0.062749 3.112291 25.802486 ( 0.0000, 0.0000, 0.0000) 27 O 4.445709 4.681107 24.726927 ( 0.0000, 0.0000, 0.0000) 28 O 2.002709 4.739711 24.705982 ( 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 3.201313 6.217733 20.171382 ( 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 0.005314 6.219272 23.376553 ( 0.0000, 0.0000, 0.0000) 38 O 3.205024 6.217808 22.672934 ( 0.0000, 0.0000, 0.0000) 39 O 1.241549 7.765878 21.408992 ( 0.0000, 0.0000, 0.0000) 40 O 5.142404 7.776049 21.424182 ( 0.0000, 0.0000, 0.0000) 41 O 0.007261 6.217934 25.812565 ( 0.0000, 0.0000, 0.0000) 42 O 4.444191 7.757694 24.727799 ( 0.0000, 0.0000, 0.0000) 43 O 2.002102 7.696643 24.706966 ( 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 -0.003450 -0.000835 21.425897 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186351 1.554642 21.440425 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211130 -0.007871 24.792345 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044846 1.557540 24.665164 ( 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 -0.003713 3.109710 21.424750 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192250 4.631403 21.402111 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212175 3.119966 24.794965 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.028113 4.650482 24.718581 ( 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 -0.006772 6.217645 21.423409 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191958 7.804051 21.402100 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.027388 7.784079 24.719036 ( 0.0000, 0.0000, 0.0000) 70 O 3.007030 2.929112 26.470939 ( 0.0000, 0.0000, 0.0000) 71 O 3.000602 0.185554 26.467872 ( 0.0000, 0.0000, 0.0000) 72 O 1.978083 1.552397 24.424127 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.215560 6.219298 24.430762 ( 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 03:19:04 -1.64 +inf -531.153395 3 1 iter: 2 03:20:06 -2.04 -2.46 -544.624879 3 1 iter: 3 03:21:07 -2.35 -1.56 -531.059286 3 1 iter: 4 03:22:09 -3.08 -2.81 -531.084616 3 1 iter: 5 03:23:10 -3.65 -2.64 -531.037358 3 1 iter: 6 03:24:12 -3.80 -2.89 -531.002269 3 1 iter: 7 03:25:13 -4.35 -3.02 -531.008379 3 1 iter: 8 03:26:14 -4.61 -3.16 -531.015186 3 1 iter: 9 03:27:15 -4.40 -3.09 -531.003158 3 1 iter: 10 03:28:16 -4.55 -2.94 -530.999598 2 1 iter: 11 03:29:18 -4.70 -3.18 -531.006710 3 1 iter: 12 03:30:19 -4.88 -3.47 -531.007257 3 1 iter: 13 03:31:21 -4.95 -3.40 -531.002773 2 1 iter: 14 03:32:22 -5.05 -3.20 -531.009519 2 1 iter: 15 03:33:23 -5.50 -3.55 -531.007031 2 1 iter: 16 03:34:24 -5.79 -3.62 -531.004429 2 1 iter: 17 03:35:25 -6.02 -3.95 -531.005521 2 1 iter: 18 03:36:27 -6.04 -3.99 -531.003518 2 1 iter: 19 03:37:28 -6.19 -3.96 -531.003905 2 1 iter: 20 03:38:29 -6.35 -4.14 -531.004117 2 1 iter: 21 03:39:31 -6.39 -4.23 -531.005042 2 1 iter: 22 03:40:32 -6.84 -4.14 -531.003890 2 1 iter: 23 03:41:33 -7.23 -4.44 -531.004172 2 1 iter: 24 03:42:34 -7.51 -4.59 -531.004014 2 1 Converged after 24 iterations. Dipole moment: (-72.840727, -52.458067, -0.246879) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +419.863010 Potential: -582.329917 External: +0.000000 XC: -391.355761 Entropy (-ST): -1.851520 Local: +23.744415 -------------------------- Free energy: -531.929774 Extrapolated: -531.004014 Dipole-layer corrected work functions: 5.682557, 6.431565 eV Fermi level: -6.05706 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.11299 0.42419 0 339 -6.06640 0.34889 0 340 -6.01382 0.26237 0 341 -5.99696 0.23607 1 338 -6.09372 0.39376 1 339 -6.06994 0.35477 1 340 -6.05176 0.32450 1 341 -6.04293 0.30982 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00146 0.00947 -0.32571 1 O 0.00233 -0.00569 0.51408 2 O -0.45159 -0.00004 -0.65801 3 O 0.45130 -0.00006 -0.65966 4 O 0.00209 0.17391 -0.17401 5 O -0.03504 -0.01852 0.34999 6 O -0.02150 0.00001 -0.00286 7 O 0.01703 0.00020 -0.02012 8 O -0.10933 -0.18607 0.05426 9 O 0.07362 -0.09360 0.05729 10 O -0.00211 0.00171 0.11824 11 O 0.01219 0.00021 0.02171 12 O -0.08161 0.19758 0.05560 13 O -0.18617 0.01081 -0.02774 14 O -0.00146 -0.00944 -0.32602 15 O 0.00215 0.00551 0.51439 16 O -0.45241 0.00334 -0.66312 17 O 0.45285 0.00158 -0.66393 18 O 0.00326 -0.17064 -0.17520 19 O -0.03459 0.01713 0.34490 20 O -0.03017 0.00125 -0.02377 21 O 0.02757 0.01091 -0.02484 22 O -0.09398 0.17531 0.06190 23 O 0.05626 0.08721 0.07190 24 O 0.00139 0.00303 -0.05077 25 O 0.04790 0.04265 -0.12207 26 O -0.07067 -0.18882 0.03473 27 O -0.19078 0.04815 0.09318 28 O 0.04635 -0.06053 -0.02173 29 O -0.00204 -0.00027 -0.33515 30 O -0.00900 -0.00015 0.42944 31 O -0.45238 -0.00332 -0.66310 32 O 0.45288 -0.00148 -0.66395 33 O -0.00703 0.00039 -0.16890 34 O -0.03889 0.00031 0.35507 35 O -0.02991 -0.00100 -0.02439 36 O 0.02716 -0.01087 -0.02597 37 O -0.06437 0.00287 0.14173 38 O 0.04477 -0.00134 -1.04151 39 O 0.00212 -0.00049 -0.05135 40 O 0.04761 -0.03701 -0.12139 41 O -0.01514 -0.00118 0.00406 42 O -0.17528 -0.07798 0.09858 43 O 0.05242 0.06167 -0.02820 44 O 0.00320 -0.00575 1.41025 45 O 0.00315 0.00564 1.40999 46 O -0.00307 0.00000 1.42072 47 Ru -0.00129 -0.00111 1.63612 48 Ru -0.00630 0.00047 -2.39300 49 Ru -0.00313 -0.00878 0.15496 50 Ru 0.01714 -0.00204 -0.34423 51 Ru 0.00161 -0.00873 -0.00899 52 Ru 0.02454 -0.00025 0.05768 53 Ru 0.09851 0.06293 0.08393 54 Ru -0.17832 -0.00740 0.02100 55 Ru -0.00128 0.00116 1.63602 56 Ru 0.00155 -0.01566 -2.36340 57 Ru -0.00286 0.00884 0.15621 58 Ru 0.01196 0.01142 -0.34461 59 Ru 0.00283 0.01169 -0.00874 60 Ru 0.00912 -0.01985 -0.20576 61 Ru 0.09586 -0.09451 0.04359 62 Ru -0.03439 0.01537 0.14531 63 Ru -0.00118 -0.00007 1.64951 64 Ru 0.00133 0.01522 -2.36370 65 Ru 0.02426 0.00172 0.27604 66 Ru 0.01214 -0.00904 -0.34250 67 Ru 0.00394 0.00220 0.09535 68 Ru 0.01160 0.02187 -0.20647 69 Ru -0.02891 -0.01362 0.13699 70 O 0.16907 0.06880 0.04545 71 O 0.19018 -0.08717 0.05636 72 O 0.13473 0.06453 0.25983 73 Ti 0.03811 -0.00911 0.77618 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru OO O O O Ru Ru O Ru Ou O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.194589 0.005254 20.166515 ( 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 0.016559 -0.039564 23.368112 ( 0.0000, 0.0000, 0.0000) 9 O 3.208755 -0.009282 22.709930 ( 0.0000, 0.0000, 0.0000) 10 O 1.238900 1.554504 21.397217 ( 0.0000, 0.0000, 0.0000) 11 O 5.148380 1.554025 21.421928 ( 0.0000, 0.0000, 0.0000) 12 O 0.053118 0.004823 25.798408 ( 0.0000, 0.0000, 0.0000) 13 O 4.458358 1.557451 24.614639 ( 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 3.194820 3.103581 20.166777 ( 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 0.014978 3.148885 23.366872 ( 0.0000, 0.0000, 0.0000) 23 O 3.210281 3.119320 22.709320 ( 0.0000, 0.0000, 0.0000) 24 O 1.242468 4.670289 21.407685 ( 0.0000, 0.0000, 0.0000) 25 O 5.143649 4.661835 21.419189 ( 0.0000, 0.0000, 0.0000) 26 O 0.051867 3.107833 25.805265 ( 0.0000, 0.0000, 0.0000) 27 O 4.439585 4.686085 24.746638 ( 0.0000, 0.0000, 0.0000) 28 O 2.003053 4.742603 24.716866 ( 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 3.200804 6.217781 20.165587 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002683 6.219560 23.382138 ( 0.0000, 0.0000, 0.0000) 38 O 3.207764 6.217864 22.633028 ( 0.0000, 0.0000, 0.0000) 39 O 1.242355 7.764982 21.407602 ( 0.0000, 0.0000, 0.0000) 40 O 5.143499 7.773858 21.419786 ( 0.0000, 0.0000, 0.0000) 41 O 0.007301 6.218036 25.811370 ( 0.0000, 0.0000, 0.0000) 42 O 4.438574 7.752335 24.747493 ( 0.0000, 0.0000, 0.0000) 43 O 2.002436 7.694010 24.717443 ( 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 -0.003884 -0.001980 21.425750 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187747 1.554682 21.443063 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211372 -0.009250 24.799918 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.039654 1.557518 24.657664 ( 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 -0.004158 3.110955 21.424451 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193521 4.625488 21.388947 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212437 3.120023 24.801652 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.027149 4.649128 24.729220 ( 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 -0.006137 6.217722 21.427323 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193276 7.810126 21.388905 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.026465 7.785510 24.729476 ( 0.0000, 0.0000, 0.0000) 70 O 3.025310 2.943962 26.480199 ( 0.0000, 0.0000, 0.0000) 71 O 3.019007 0.170716 26.477464 ( 0.0000, 0.0000, 0.0000) 72 O 1.981343 1.551217 24.409178 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.219048 6.219243 24.406974 ( 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 03:44:48 -1.78 +inf -531.104930 3 1 iter: 2 03:45:49 -2.61 -2.76 -531.906963 3 1 iter: 3 03:46:51 -3.08 -2.16 -531.144593 2 1 iter: 4 03:47:52 -3.65 -2.51 -531.107695 3 1 iter: 5 03:48:53 -4.14 -2.83 -531.093515 3 1 iter: 6 03:49:54 -4.29 -2.84 -531.055207 2 1 iter: 7 03:50:56 -4.47 -3.23 -531.049678 3 1 iter: 8 03:51:57 -4.64 -3.00 -531.050926 2 1 iter: 9 03:52:58 -4.76 -3.37 -531.047990 2 1 iter: 10 03:54:00 -4.72 -3.31 -531.048831 2 1 iter: 11 03:55:01 -4.85 -3.32 -531.051382 3 1 iter: 12 03:56:02 -4.96 -3.40 -531.054949 3 1 iter: 13 03:57:03 -5.62 -3.62 -531.050753 2 1 iter: 14 03:58:04 -5.61 -3.86 -531.051416 2 1 iter: 15 03:59:06 -5.77 -3.89 -531.055544 2 1 iter: 16 04:00:07 -6.04 -3.56 -531.052195 2 1 iter: 17 04:01:08 -6.27 -3.97 -531.051414 2 1 iter: 18 04:02:09 -6.11 -4.09 -531.051953 2 1 iter: 19 04:03:11 -5.87 -4.03 -531.051735 2 1 iter: 20 04:04:12 -6.18 -4.01 -531.050681 2 1 iter: 21 04:05:13 -6.97 -4.20 -531.051228 2 1 iter: 22 04:06:14 -6.94 -4.41 -531.051054 2 1 iter: 23 04:07:15 -7.07 -4.54 -531.050651 2 1 iter: 24 04:08:17 -7.46 -4.39 -531.051154 2 1 Converged after 24 iterations. Dipole moment: (-70.731892, -51.367187, -0.251528) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +418.895694 Potential: -581.578998 External: +0.000000 XC: -391.157478 Entropy (-ST): -1.847307 Local: +23.713282 -------------------------- Free energy: -531.974808 Extrapolated: -531.051154 Dipole-layer corrected work functions: 5.682690, 6.445803 eV Fermi level: -6.06425 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12000 0.42392 0 339 -6.07904 0.35795 0 340 -6.02315 0.26579 0 341 -6.00463 0.23682 1 338 -6.11328 0.41345 1 339 -6.07663 0.35395 1 340 -6.05562 0.31897 1 341 -6.04560 0.30234 Gap: 0.020 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 -0.00141 0.00813 -0.32676 1 O 0.00193 -0.01009 0.50648 2 O -0.45131 -0.00002 -0.65891 3 O 0.45075 -0.00003 -0.66033 4 O 0.01355 0.18844 -0.16996 5 O -0.02901 -0.00889 0.35327 6 O -0.01323 0.00008 -0.01621 7 O 0.00905 0.00025 -0.03128 8 O -0.09506 -0.08773 0.07295 9 O 0.07461 -0.08398 0.05448 10 O -0.00203 0.00178 0.14302 11 O 0.00873 0.00144 0.03309 12 O -0.04013 0.22544 0.07472 13 O -0.13342 0.00232 -0.03046 14 O -0.00141 -0.00816 -0.32714 15 O 0.00171 0.00985 0.50667 16 O -0.45247 0.00255 -0.66353 17 O 0.45265 0.00090 -0.66437 18 O 0.01388 -0.18479 -0.17304 19 O -0.02872 0.00756 0.34737 20 O -0.02788 -0.00117 -0.02482 21 O 0.02529 0.00740 -0.02585 22 O -0.07346 0.08003 0.07221 23 O 0.06015 0.08256 0.06617 24 O -0.00734 -0.01161 -0.06139 25 O 0.04657 0.04040 -0.13868 26 O -0.04403 -0.21896 0.08419 27 O -0.14961 0.07924 0.01300 28 O 0.07956 -0.02372 -0.08408 29 O -0.00216 -0.00024 -0.33306 30 O -0.00893 -0.00005 0.41149 31 O -0.45245 -0.00256 -0.66349 32 O 0.45273 -0.00081 -0.66436 33 O -0.02258 -0.00067 -0.20441 34 O -0.03145 0.00034 0.36922 35 O -0.02764 0.00144 -0.02535 36 O 0.02491 -0.00735 -0.02692 37 O -0.08394 -0.00200 0.12685 38 O 0.00790 0.00125 -0.52719 39 O -0.00597 0.01442 -0.06226 40 O 0.04908 -0.03485 -0.14181 41 O -0.01662 -0.00237 0.06473 42 O -0.14016 -0.11050 0.00615 43 O 0.08940 0.03071 -0.07819 44 O 0.00259 -0.00432 1.41389 45 O 0.00258 0.00419 1.41368 46 O -0.00299 -0.00002 1.42113 47 Ru -0.00112 -0.00138 1.63360 48 Ru -0.00478 0.00038 -2.40239 49 Ru -0.00277 0.02403 0.10547 50 Ru 0.01574 -0.00225 -0.33993 51 Ru 0.00874 -0.00547 0.00127 52 Ru 0.01571 -0.00090 0.04082 53 Ru 0.04924 0.08143 0.00511 54 Ru -0.10930 -0.00360 0.06390 55 Ru -0.00111 0.00142 1.63354 56 Ru 0.00220 -0.01072 -2.36222 57 Ru -0.00222 -0.02362 0.10726 58 Ru 0.01085 0.02281 -0.34048 59 Ru 0.01065 0.00861 0.00490 60 Ru 0.00475 0.04851 -0.09363 61 Ru 0.04198 -0.09040 -0.00914 62 Ru -0.05179 -0.00008 0.07798 63 Ru -0.00102 -0.00006 1.64706 64 Ru 0.00201 0.01036 -2.36244 65 Ru 0.02268 0.00138 0.21826 66 Ru 0.01106 -0.02011 -0.33824 67 Ru 0.00806 0.00243 0.08650 68 Ru 0.00718 -0.04877 -0.09422 69 Ru -0.04511 0.00509 0.07181 70 O 0.12423 0.06382 0.05277 71 O 0.13784 -0.07349 0.06092 72 O 0.03860 0.06638 0.41844 73 Ti 0.00360 -0.01270 0.59838 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.195169 0.012800 20.159540 ( 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 0.007734 -0.051525 23.369567 ( 0.0000, 0.0000, 0.0000) 9 O 3.214215 -0.016962 22.711414 ( 0.0000, 0.0000, 0.0000) 10 O 1.238275 1.554593 21.403408 ( 0.0000, 0.0000, 0.0000) 11 O 5.148829 1.554027 21.423078 ( 0.0000, 0.0000, 0.0000) 12 O 0.043374 0.013247 25.802256 ( 0.0000, 0.0000, 0.0000) 13 O 4.450822 1.557983 24.615497 ( 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 3.195456 3.096176 20.159717 ( 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 0.006813 3.160589 23.368296 ( 0.0000, 0.0000, 0.0000) 23 O 3.215318 3.126951 22.711449 ( 0.0000, 0.0000, 0.0000) 24 O 1.242977 4.670805 21.405389 ( 0.0000, 0.0000, 0.0000) 25 O 5.145363 4.664583 21.412834 ( 0.0000, 0.0000, 0.0000) 26 O 0.041839 3.100057 25.809548 ( 0.0000, 0.0000, 0.0000) 27 O 4.432277 4.691999 24.763368 ( 0.0000, 0.0000, 0.0000) 28 O 2.004850 4.745135 24.724451 ( 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 6.217799 20.156821 ( 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 -0.001192 6.219732 23.388908 ( 0.0000, 0.0000, 0.0000) 38 O 3.209908 6.217958 22.595266 ( 0.0000, 0.0000, 0.0000) 39 O 1.242888 7.764583 21.405270 ( 0.0000, 0.0000, 0.0000) 40 O 5.145268 7.771385 21.413420 ( 0.0000, 0.0000, 0.0000) 41 O 0.007069 6.218076 25.811841 ( 0.0000, 0.0000, 0.0000) 42 O 4.431797 7.745584 24.763955 ( 0.0000, 0.0000, 0.0000) 43 O 2.004424 7.691895 24.724901 ( 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 -0.004071 -0.003057 21.425724 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189165 1.554695 21.445797 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211929 -0.008920 24.806166 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033982 1.557453 24.652618 ( 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 -0.004316 3.112174 21.424382 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194692 4.621824 21.377049 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212819 3.118546 24.807164 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.025245 4.647913 24.739289 ( 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 -0.005411 6.217831 21.432058 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194526 7.813910 21.376971 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.024710 7.786913 24.739295 ( 0.0000, 0.0000, 0.0000) 70 O 3.043024 2.958101 26.488959 ( 0.0000, 0.0000, 0.0000) 71 O 3.036953 0.156528 26.486628 ( 0.0000, 0.0000, 0.0000) 72 O 1.983931 1.551305 24.404367 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.221909 6.218970 24.393105 ( 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 04:10:30 -1.88 +inf -531.555186 3 1 iter: 2 04:11:31 -1.60 -2.18 -588.847570 3 1 iter: 3 04:12:33 -1.81 -1.30 -532.348296 4 1 iter: 4 04:13:34 -2.36 -2.16 -531.373131 3 1 iter: 5 04:14:35 -2.78 -2.42 -531.118751 3 1 iter: 6 04:15:36 -3.26 -2.90 -531.094064 3 1 iter: 7 04:16:38 -3.72 -3.03 -531.080920 2 1 iter: 8 04:17:39 -4.10 -3.24 -531.080425 3 1 iter: 9 04:18:40 -4.24 -3.22 -531.073028 2 1 iter: 10 04:19:42 -4.61 -3.33 -531.105869 2 1 iter: 11 04:20:43 -4.61 -2.96 -531.076270 3 1 iter: 12 04:21:45 -4.63 -3.43 -531.076328 3 1 iter: 13 04:22:46 -4.90 -3.69 -531.072756 3 1 iter: 14 04:23:47 -5.37 -3.77 -531.077043 2 1 iter: 15 04:24:49 -5.71 -3.67 -531.075156 2 1 iter: 16 04:25:50 -5.96 -3.94 -531.074769 2 1 iter: 17 04:26:51 -5.84 -4.05 -531.075434 2 1 iter: 18 04:27:52 -6.15 -3.95 -531.074317 2 1 iter: 19 04:28:54 -6.28 -4.19 -531.073879 2 1 iter: 20 04:29:55 -6.73 -4.29 -531.075272 2 1 iter: 21 04:30:56 -6.75 -4.31 -531.074409 2 1 iter: 22 04:31:57 -6.82 -4.60 -531.074246 2 1 iter: 23 04:32:59 -7.29 -4.56 -531.074656 2 1 iter: 24 04:34:00 -7.70 -4.55 -531.074301 2 1 Converged after 24 iterations. Dipole moment: (-68.418968, -50.806685, -0.255833) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +417.313342 Potential: -580.315802 External: +0.000000 XC: -390.847978 Entropy (-ST): -1.845949 Local: +23.699112 -------------------------- Free energy: -531.997275 Extrapolated: -531.074301 Dipole-layer corrected work functions: 5.683074, 6.459249 eV Fermi level: -6.07116 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12639 0.42311 0 339 -6.09286 0.36936 0 340 -6.03316 0.27075 0 341 -6.01100 0.23599 1 338 -6.13070 0.42974 1 339 -6.08308 0.35317 1 340 -6.06200 0.31808 1 341 -6.04900 0.29655 Gap: 0.020 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 -0.00133 0.00626 -0.32720 1 O 0.00115 -0.01384 0.49703 2 O -0.45141 0.00002 -0.66061 3 O 0.45061 0.00001 -0.66187 4 O 0.01793 0.15494 -0.06549 5 O -0.02158 0.00538 0.35693 6 O -0.00211 0.00012 -0.03681 7 O -0.00138 0.00030 -0.04888 8 O -0.02555 -0.01326 0.07444 9 O 0.06136 -0.06162 0.04391 10 O 0.00625 0.00156 0.14538 11 O 0.00793 0.00278 0.03913 12 O -0.02375 0.14532 0.07222 13 O -0.02260 -0.00951 -0.04433 14 O -0.00134 -0.00633 -0.32763 15 O 0.00091 0.01357 0.49713 16 O -0.45253 0.00174 -0.66451 17 O 0.45250 0.00024 -0.66536 18 O 0.01687 -0.15006 -0.06737 19 O -0.02171 -0.00639 0.35067 20 O -0.02507 -0.00519 -0.02644 21 O 0.02236 0.00188 -0.02765 22 O -0.00988 0.01094 0.06930 23 O 0.04227 0.05642 0.04498 24 O -0.00763 -0.02248 -0.05898 25 O 0.02657 0.03026 -0.11069 26 O 0.00217 -0.17690 0.05191 27 O -0.07458 0.11973 -0.09459 28 O 0.03914 -0.02375 -0.10452 29 O -0.00223 -0.00011 -0.32939 30 O -0.00848 0.00005 0.39773 31 O -0.45254 -0.00179 -0.66447 32 O 0.45262 -0.00017 -0.66535 33 O -0.03352 -0.00050 -0.12362 34 O -0.02224 0.00050 0.38658 35 O -0.02487 0.00552 -0.02676 36 O 0.02206 -0.00180 -0.02853 37 O -0.06699 -0.00163 0.07176 38 O -0.01587 0.00096 0.12703 39 O -0.00583 0.02560 -0.05961 40 O 0.02749 -0.02624 -0.11576 41 O -0.01379 -0.00240 0.11557 42 O -0.06949 -0.14033 -0.08963 43 O 0.05170 0.02597 -0.09739 44 O 0.00198 -0.00216 1.41643 45 O 0.00197 0.00200 1.41626 46 O -0.00288 -0.00005 1.41917 47 Ru -0.00088 -0.00170 1.63281 48 Ru -0.00319 0.00031 -2.41311 49 Ru -0.00073 0.06353 0.05219 50 Ru 0.01307 -0.00216 -0.33265 51 Ru 0.00689 -0.00619 0.01084 52 Ru 0.01653 0.00040 0.00951 53 Ru -0.01091 0.04556 -0.01857 54 Ru -0.05181 0.00783 0.08971 55 Ru -0.00088 0.00176 1.63277 56 Ru 0.00262 -0.00381 -2.36620 57 Ru 0.00008 -0.06258 0.05421 58 Ru 0.00941 0.03518 -0.33354 59 Ru 0.00917 0.00986 0.01612 60 Ru 0.00734 0.05489 -0.02978 61 Ru -0.02012 -0.03233 -0.01360 62 Ru -0.06213 -0.02700 0.02724 63 Ru -0.00083 -0.00008 1.64578 64 Ru 0.00244 0.00351 -2.36626 65 Ru 0.02052 0.00096 0.13983 66 Ru 0.00960 -0.03255 -0.33130 67 Ru 0.01148 0.00176 0.04738 68 Ru 0.00941 -0.05677 -0.03176 69 Ru -0.05421 0.02648 0.02102 70 O 0.04095 -0.00674 0.05000 71 O 0.06896 -0.01712 0.07156 72 O -0.04333 0.05985 0.52861 73 Ti -0.01256 -0.01525 0.28766 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.195513 0.016397 20.157466 ( 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 0.006918 -0.052127 23.371206 ( 0.0000, 0.0000, 0.0000) 9 O 3.215540 -0.018312 22.712474 ( 0.0000, 0.0000, 0.0000) 10 O 1.238381 1.554627 21.406539 ( 0.0000, 0.0000, 0.0000) 11 O 5.149003 1.554080 21.423893 ( 0.0000, 0.0000, 0.0000) 12 O 0.042952 0.016900 25.803746 ( 0.0000, 0.0000, 0.0000) 13 O 4.449558 1.557862 24.614554 ( 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 3.195785 3.092679 20.157596 ( 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 0.006372 3.161096 23.369863 ( 0.0000, 0.0000, 0.0000) 23 O 3.216240 3.128202 22.712599 ( 0.0000, 0.0000, 0.0000) 24 O 1.242799 4.670364 21.404094 ( 0.0000, 0.0000, 0.0000) 25 O 5.146081 4.665273 21.410286 ( 0.0000, 0.0000, 0.0000) 26 O 0.041849 3.095945 25.810739 ( 0.0000, 0.0000, 0.0000) 27 O 4.430164 4.694217 24.761480 ( 0.0000, 0.0000, 0.0000) 28 O 2.005908 4.744508 24.721987 ( 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 3.199171 6.217786 20.153681 ( 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 -0.002715 6.219694 23.390766 ( 0.0000, 0.0000, 0.0000) 38 O 3.209712 6.217971 22.594083 ( 0.0000, 0.0000, 0.0000) 39 O 1.242747 7.765090 21.403960 ( 0.0000, 0.0000, 0.0000) 40 O 5.146014 7.770790 21.410775 ( 0.0000, 0.0000, 0.0000) 41 O 0.006752 6.218020 25.813926 ( 0.0000, 0.0000, 0.0000) 42 O 4.429820 7.742850 24.762116 ( 0.0000, 0.0000, 0.0000) 43 O 2.005745 7.692600 24.722579 ( 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 -0.003919 -0.003170 21.425866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189533 1.554693 21.446128 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212213 -0.007567 24.806131 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.032414 1.557522 24.654667 ( 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 -0.004117 3.112364 21.424629 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194828 4.623137 21.376139 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212897 3.117286 24.807075 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.023931 4.647654 24.740166 ( 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 -0.005207 6.217872 21.433298 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194710 7.812570 21.376025 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.023561 7.787197 24.740036 ( 0.0000, 0.0000, 0.0000) 70 O 3.044147 2.958053 26.489531 ( 0.0000, 0.0000, 0.0000) 71 O 3.038604 0.156120 26.487591 ( 0.0000, 0.0000, 0.0000) 72 O 1.983669 1.552758 24.415707 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.221726 6.218662 24.402522 ( 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 04:36:14 -2.98 +inf -531.170488 3 1 iter: 2 04:37:15 -2.67 -2.75 -538.743133 3 1 iter: 3 04:38:17 -2.85 -1.63 -531.096216 3 1 iter: 4 04:39:18 -3.63 -3.16 -531.093869 2 1 iter: 5 04:40:19 -4.24 -3.50 -531.085184 3 1 iter: 6 04:41:21 -4.77 -3.41 -531.084798 3 1 iter: 7 04:42:22 -5.04 -3.34 -531.084220 2 1 iter: 8 04:43:23 -5.12 -3.54 -531.091386 2 1 iter: 9 04:44:25 -5.69 -3.54 -531.088970 2 1 iter: 10 04:45:26 -5.94 -3.71 -531.086446 2 1 iter: 11 04:46:27 -5.65 -3.86 -531.091394 2 1 iter: 12 04:47:28 -5.83 -3.63 -531.090482 2 1 iter: 13 04:48:30 -5.98 -3.58 -531.088165 2 1 iter: 14 04:49:31 -6.24 -4.02 -531.087499 2 1 iter: 15 04:50:32 -6.24 -4.23 -531.086570 2 1 iter: 16 04:51:34 -6.45 -4.37 -531.086366 2 1 iter: 17 04:52:35 -6.97 -4.33 -531.087538 2 1 iter: 18 04:53:36 -7.26 -4.35 -531.086659 2 1 iter: 19 04:54:37 -7.49 -4.56 -531.086651 2 1 Converged after 19 iterations. Dipole moment: (-68.091290, -51.274293, -0.254852) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +416.671583 Potential: -579.807567 External: +0.000000 XC: -390.735014 Entropy (-ST): -1.848654 Local: +23.708674 -------------------------- Free energy: -532.010978 Extrapolated: -531.086651 Dipole-layer corrected work functions: 5.683663, 6.456863 eV Fermi level: -6.07026 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12439 0.42141 0 339 -6.09270 0.37057 0 340 -6.03341 0.27260 0 341 -6.00995 0.23575 1 338 -6.12863 0.42794 1 339 -6.08189 0.35268 1 340 -6.06167 0.31902 1 341 -6.04819 0.29670 Gap: 0.020 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 -0.00126 0.00590 -0.32867 1 O 0.00083 -0.01326 0.49412 2 O -0.45203 0.00001 -0.66058 3 O 0.45122 0.00000 -0.66176 4 O 0.01266 0.10676 -0.01062 5 O -0.01839 0.01255 0.35741 6 O 0.00257 0.00011 -0.05257 7 O -0.00597 0.00031 -0.06209 8 O -0.01652 -0.00363 0.06143 9 O 0.04275 -0.04626 0.03399 10 O 0.00852 0.00106 0.13975 11 O 0.01057 0.00340 0.04177 12 O -0.01673 0.06889 0.06137 13 O 0.00797 -0.01110 -0.04867 14 O -0.00125 -0.00590 -0.32910 15 O 0.00059 0.01299 0.49426 16 O -0.45309 0.00167 -0.66429 17 O 0.45312 0.00018 -0.66506 18 O 0.01149 -0.10200 -0.01039 19 O -0.01877 -0.01299 0.35195 20 O -0.02495 -0.00761 -0.03039 21 O 0.02173 -0.00147 -0.03124 22 O -0.00668 0.00469 0.05697 23 O 0.02895 0.04322 0.02899 24 O 0.00248 -0.02223 -0.04573 25 O 0.01356 0.02223 -0.08834 26 O 0.00345 -0.10330 0.04847 27 O -0.00222 0.06994 -0.06553 28 O -0.02419 -0.04798 -0.08975 29 O -0.00214 -0.00003 -0.33010 30 O -0.00807 0.00006 0.39780 31 O -0.45312 -0.00168 -0.66425 32 O 0.45323 -0.00012 -0.66504 33 O -0.02966 -0.00005 -0.07638 34 O -0.01757 0.00080 0.38658 35 O -0.02484 0.00799 -0.03055 36 O 0.02153 0.00164 -0.03191 37 O -0.04467 -0.00074 0.05553 38 O -0.02004 0.00046 0.26623 39 O 0.00417 0.02572 -0.04605 40 O 0.01454 -0.01928 -0.09256 41 O -0.00309 -0.00245 0.09977 42 O -0.00141 -0.08603 -0.06102 43 O -0.01110 0.04867 -0.08383 44 O 0.00189 -0.00142 1.41555 45 O 0.00188 0.00123 1.41540 46 O -0.00283 -0.00003 1.41652 47 Ru -0.00084 -0.00184 1.63399 48 Ru -0.00286 0.00028 -2.41825 49 Ru -0.00002 0.07038 0.03767 50 Ru 0.01248 -0.00204 -0.33121 51 Ru 0.00686 -0.00316 0.02665 52 Ru 0.01615 0.00129 0.01367 53 Ru -0.03807 -0.00046 -0.00345 54 Ru -0.03004 0.00409 0.04949 55 Ru -0.00083 0.00189 1.63394 56 Ru 0.00245 -0.00125 -2.37341 57 Ru 0.00079 -0.06931 0.03933 58 Ru 0.00953 0.03657 -0.33341 59 Ru 0.00800 0.00597 0.02972 60 Ru 0.00724 0.01028 -0.02010 61 Ru -0.04285 0.01753 -0.00212 62 Ru -0.03999 -0.03164 0.04308 63 Ru -0.00081 -0.00006 1.64646 64 Ru 0.00229 0.00097 -2.37343 65 Ru 0.01920 0.00093 0.10850 66 Ru 0.00969 -0.03426 -0.33131 67 Ru 0.01548 0.00113 0.02986 68 Ru 0.00825 -0.01213 -0.02186 69 Ru -0.03273 0.03005 0.04150 70 O 0.04611 0.00685 0.04506 71 O 0.07068 -0.02886 0.05583 72 O -0.03639 0.04502 0.43893 73 Ti -0.05908 -0.01197 0.01176 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou 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 3.196178 0.023164 20.154995 ( 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 0.006121 -0.052002 23.374851 ( 0.0000, 0.0000, 0.0000) 9 O 3.217788 -0.020490 22.714694 ( 0.0000, 0.0000, 0.0000) 10 O 1.238819 1.554689 21.413853 ( 0.0000, 0.0000, 0.0000) 11 O 5.149515 1.554243 21.426002 ( 0.0000, 0.0000, 0.0000) 12 O 0.043113 0.022587 25.806952 ( 0.0000, 0.0000, 0.0000) 13 O 4.448543 1.557384 24.611830 ( 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 3.196398 3.086155 20.155091 ( 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 0.006262 3.160890 23.373337 ( 0.0000, 0.0000, 0.0000) 23 O 3.217665 3.130197 22.714736 ( 0.0000, 0.0000, 0.0000) 24 O 1.242652 4.669156 21.401433 ( 0.0000, 0.0000, 0.0000) 25 O 5.147249 4.666484 21.405167 ( 0.0000, 0.0000, 0.0000) 26 O 0.042991 3.088796 25.813307 ( 0.0000, 0.0000, 0.0000) 27 O 4.428142 4.697788 24.755831 ( 0.0000, 0.0000, 0.0000) 28 O 2.006244 4.741775 24.715402 ( 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 3.197707 6.217769 20.148307 ( 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 -0.005445 6.219611 23.394237 ( 0.0000, 0.0000, 0.0000) 38 O 3.208776 6.217983 22.600741 ( 0.0000, 0.0000, 0.0000) 39 O 1.242690 7.766472 21.401276 ( 0.0000, 0.0000, 0.0000) 40 O 5.147244 7.769760 21.405431 ( 0.0000, 0.0000, 0.0000) 41 O 0.006325 6.217871 25.819038 ( 0.0000, 0.0000, 0.0000) 42 O 4.427938 7.738189 24.756625 ( 0.0000, 0.0000, 0.0000) 43 O 2.006759 7.695415 24.716335 ( 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 -0.003243 21.426868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190305 1.554726 21.446878 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211629 -0.005905 24.805567 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029930 1.557638 24.658954 ( 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 -0.003607 3.112592 21.425833 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195050 4.625201 21.375368 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211979 3.116264 24.806389 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.021537 4.646684 24.741755 ( 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 -0.004581 6.217946 21.435338 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195008 7.810413 21.375171 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.021564 7.788151 24.741461 ( 0.0000, 0.0000, 0.0000) 70 O 3.045280 2.956859 26.490378 ( 0.0000, 0.0000, 0.0000) 71 O 3.041009 0.156183 26.489049 ( 0.0000, 0.0000, 0.0000) 72 O 1.982638 1.555895 24.442570 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.219165 6.217980 24.418043 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:56:51 -2.41 +inf -531.808698 3 1 iter: 2 04:57:52 -1.70 -2.22 -591.186448 4 1 iter: 3 04:58:54 -1.88 -1.31 -531.235727 36 1 iter: 4 04:59:55 -2.72 -2.56 -531.138852 2 1 iter: 5 05:00:56 -3.25 -2.77 -531.106813 3 1 iter: 6 05:01:57 -3.76 -2.89 -531.104361 3 1 iter: 7 05:02:59 -3.93 -3.02 -531.100457 2 1 iter: 8 05:04:00 -4.28 -3.39 -531.103307 3 1 iter: 9 05:05:02 -4.60 -3.51 -531.102214 2 1 iter: 10 05:06:03 -4.57 -3.53 -531.123979 2 1 iter: 11 05:07:04 -5.00 -3.07 -531.098697 3 1 iter: 12 05:08:06 -5.29 -3.62 -531.101722 2 1 iter: 13 05:09:07 -5.34 -3.91 -531.097874 2 1 iter: 14 05:10:08 -5.53 -3.54 -531.104816 2 1 iter: 15 05:11:09 -5.94 -3.69 -531.100845 2 1 iter: 16 05:12:11 -6.29 -4.16 -531.100702 2 1 iter: 17 05:13:12 -6.45 -4.13 -531.102000 2 1 iter: 18 05:14:13 -6.62 -3.96 -531.101219 2 1 iter: 19 05:15:14 -6.79 -4.43 -531.101389 2 1 iter: 20 05:16:16 -6.89 -4.58 -531.100735 2 1 iter: 21 05:17:17 -6.89 -4.38 -531.102337 2 1 iter: 22 05:18:18 -7.28 -4.33 -531.101663 2 1 iter: 23 05:19:19 -7.62 -4.73 -531.101639 2 1 Converged after 23 iterations. Dipole moment: (-67.711137, -52.138679, -0.255251) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +415.726352 Potential: -579.077161 External: +0.000000 XC: -390.566350 Entropy (-ST): -1.851724 Local: +23.741382 -------------------------- Free energy: -532.027501 Extrapolated: -531.101639 Dipole-layer corrected work functions: 5.682236, 6.456645 eV Fermi level: -6.06944 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12214 0.41918 0 339 -6.09145 0.36987 0 340 -6.03320 0.27359 0 341 -6.00824 0.23441 1 338 -6.12370 0.42162 1 339 -6.08198 0.35420 1 340 -6.06162 0.32030 1 341 -6.04753 0.29696 Gap: 0.020 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 -0.00113 0.00534 -0.32859 1 O 0.00010 -0.01245 0.48914 2 O -0.45121 0.00002 -0.65987 3 O 0.45044 0.00002 -0.66102 4 O 0.00199 0.02463 0.04926 5 O -0.01474 0.02409 0.36477 6 O 0.00727 0.00018 -0.06300 7 O -0.00985 0.00038 -0.07059 8 O -0.01300 -0.00681 0.02375 9 O 0.00647 -0.01050 0.01907 10 O 0.03081 0.00069 0.08793 11 O 0.01428 0.00353 0.03211 12 O -0.01266 -0.03832 0.06229 13 O 0.02053 -0.00908 -0.04121 14 O -0.00110 -0.00520 -0.32900 15 O -0.00009 0.01224 0.48934 16 O -0.45166 0.00168 -0.66339 17 O 0.45180 0.00031 -0.66404 18 O 0.00064 -0.02404 0.05075 19 O -0.01547 -0.02337 0.36081 20 O -0.02302 -0.01085 -0.02882 21 O 0.01937 -0.00606 -0.03057 22 O -0.01043 0.01233 0.02427 23 O 0.00415 0.01208 0.00981 24 O 0.01921 -0.01052 -0.01781 25 O -0.00578 0.01313 -0.05282 26 O -0.00229 0.02336 0.06537 27 O 0.07129 0.00080 0.01450 28 O -0.11107 -0.08242 -0.05695 29 O -0.00204 0.00016 -0.32730 30 O -0.00706 0.00002 0.39696 31 O -0.45173 -0.00168 -0.66336 32 O 0.45189 -0.00028 -0.66402 33 O -0.01340 0.00024 0.01850 34 O -0.01161 0.00139 0.39140 35 O -0.02297 0.01131 -0.02888 36 O 0.01927 0.00636 -0.03100 37 O -0.01229 0.00076 0.03967 38 O 0.00790 -0.00014 0.28930 39 O 0.01946 0.01449 -0.01822 40 O -0.00496 -0.01127 -0.05503 41 O 0.01041 -0.00198 0.04166 42 O 0.06453 0.00649 0.01919 43 O -0.10490 0.07717 -0.05318 44 O 0.00177 0.00019 1.42102 45 O 0.00177 -0.00038 1.42090 46 O -0.00279 -0.00008 1.41964 47 Ru -0.00071 -0.00190 1.63447 48 Ru -0.00249 0.00028 -2.40982 49 Ru 0.00293 0.09101 0.03872 50 Ru 0.00961 -0.00176 -0.31996 51 Ru 0.00083 -0.00807 0.03493 52 Ru 0.02971 0.00108 0.00377 53 Ru -0.04268 -0.05379 0.04762 54 Ru -0.00673 -0.00120 0.05839 55 Ru -0.00071 0.00198 1.63437 56 Ru 0.00210 0.00190 -2.36903 57 Ru 0.00357 -0.08941 0.04008 58 Ru 0.00865 0.03983 -0.32324 59 Ru 0.00272 0.00923 0.03472 60 Ru 0.01087 -0.01746 0.00088 61 Ru -0.05255 0.06500 0.04897 62 Ru -0.02545 -0.00580 0.06135 63 Ru -0.00076 -0.00008 1.64586 64 Ru 0.00202 -0.00219 -2.36894 65 Ru 0.01687 0.00079 0.07302 66 Ru 0.00871 -0.03832 -0.32132 67 Ru 0.00832 0.00055 -0.01095 68 Ru 0.01148 0.01945 0.00084 69 Ru -0.02453 -0.00148 0.06663 70 O 0.07407 0.04390 0.01892 71 O 0.09110 -0.05681 0.01635 72 O -0.06873 0.00728 0.25055 73 Ti -0.07678 -0.00033 -0.22398 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.196625 0.027965 20.154001 ( 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 0.004880 -0.052807 23.377450 ( 0.0000, 0.0000, 0.0000) 9 O 3.219527 -0.022354 22.716433 ( 0.0000, 0.0000, 0.0000) 10 O 1.239683 1.554745 21.419953 ( 0.0000, 0.0000, 0.0000) 11 O 5.150110 1.554401 21.427849 ( 0.0000, 0.0000, 0.0000) 12 O 0.042417 0.025629 25.810349 ( 0.0000, 0.0000, 0.0000) 13 O 4.447959 1.556960 24.609556 ( 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 3.196793 3.081502 20.154096 ( 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 0.005509 3.161735 23.375864 ( 0.0000, 0.0000, 0.0000) 23 O 3.218863 3.131982 22.716295 ( 0.0000, 0.0000, 0.0000) 24 O 1.242960 4.668324 21.399439 ( 0.0000, 0.0000, 0.0000) 25 O 5.147915 4.667594 21.400851 ( 0.0000, 0.0000, 0.0000) 26 O 0.043034 3.084723 25.816387 ( 0.0000, 0.0000, 0.0000) 27 O 4.427690 4.700339 24.753880 ( 0.0000, 0.0000, 0.0000) 28 O 2.004662 4.738878 24.710990 ( 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 3.196594 6.217765 20.145135 ( 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 -0.007476 6.219588 23.397439 ( 0.0000, 0.0000, 0.0000) 38 O 3.208628 6.217994 22.606672 ( 0.0000, 0.0000, 0.0000) 39 O 1.243052 7.767486 21.399258 ( 0.0000, 0.0000, 0.0000) 40 O 5.147962 7.768806 21.400945 ( 0.0000, 0.0000, 0.0000) 41 O 0.006236 6.217751 25.822872 ( 0.0000, 0.0000, 0.0000) 42 O 4.427471 7.735129 24.754842 ( 0.0000, 0.0000, 0.0000) 43 O 2.005667 7.698259 24.712176 ( 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 -0.003243 -0.003514 21.428079 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191413 1.554764 21.447553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210504 -0.005906 24.806355 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028119 1.557707 24.662346 ( 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 3.112981 21.427157 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195446 4.625920 21.374219 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210456 3.116829 24.807113 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.019543 4.645886 24.744239 ( 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 -0.004052 6.218006 21.436549 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195468 7.809690 21.373974 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.019818 7.788793 24.743933 ( 0.0000, 0.0000, 0.0000) 70 O 3.048353 2.957787 26.491932 ( 0.0000, 0.0000, 0.0000) 71 O 3.045151 0.154384 26.490924 ( 0.0000, 0.0000, 0.0000) 72 O 1.980656 1.557733 24.462365 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.216452 6.217564 24.423287 ( 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 05:21:33 -2.74 +inf -531.515203 3 1 iter: 2 05:22:34 -1.71 -2.22 -583.545756 4 1 iter: 3 05:23:36 -1.94 -1.31 -532.215763 4 1 iter: 4 05:24:37 -2.48 -2.18 -531.240598 3 1 iter: 5 05:25:38 -2.95 -2.62 -531.118268 3 1 iter: 6 05:26:40 -3.51 -3.29 -531.111048 3 1 iter: 7 05:27:41 -4.01 -3.49 -531.110398 2 1 iter: 8 05:28:42 -4.49 -3.56 -531.117409 2 1 iter: 9 05:29:43 -4.75 -3.32 -531.111406 2 1 iter: 10 05:30:44 -5.02 -3.65 -531.114694 2 1 iter: 11 05:31:45 -5.20 -3.49 -531.107986 3 1 iter: 12 05:32:47 -5.47 -3.75 -531.109086 3 1 iter: 13 05:33:48 -5.67 -4.05 -531.107250 2 1 iter: 14 05:34:49 -6.10 -3.82 -531.110425 2 1 iter: 15 05:35:50 -6.12 -3.89 -531.108501 2 1 iter: 16 05:36:52 -6.43 -4.32 -531.108013 2 1 iter: 17 05:37:53 -6.86 -4.09 -531.108581 2 1 iter: 18 05:38:54 -6.95 -4.41 -531.109235 2 1 iter: 19 05:39:55 -7.17 -4.53 -531.108456 2 1 iter: 20 05:40:56 -7.11 -4.47 -531.109160 2 1 iter: 21 05:41:57 -7.36 -4.78 -531.109295 2 1 iter: 22 05:42:59 -7.80 -4.59 -531.108883 2 1 Converged after 22 iterations. Dipole moment: (-67.277374, -52.455636, -0.254942) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.953783 Potential: -578.457318 External: +0.000000 XC: -390.440650 Entropy (-ST): -1.853773 Local: +23.762187 -------------------------- Free energy: -532.035770 Extrapolated: -531.108883 Dipole-layer corrected work functions: 5.683310, 6.456781 eV Fermi level: -6.07005 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12309 0.41972 0 339 -6.09294 0.37132 0 340 -6.03332 0.27280 0 341 -6.00872 0.23421 1 338 -6.12364 0.42058 1 339 -6.08251 0.35407 1 340 -6.06296 0.32153 1 341 -6.04815 0.29699 Gap: 0.019 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 -0.00104 0.00495 -0.32953 1 O -0.00029 -0.01145 0.48740 2 O -0.45132 -0.00001 -0.66195 3 O 0.45062 -0.00001 -0.66307 4 O -0.00336 -0.06753 0.08598 5 O -0.01093 0.03440 0.37496 6 O 0.01216 0.00023 -0.07387 7 O -0.01426 0.00041 -0.07922 8 O -0.00811 -0.00050 0.00335 9 O -0.02323 0.02623 0.00548 10 O 0.03273 0.00010 0.05181 11 O 0.02096 0.00325 0.02484 12 O -0.01397 -0.10376 0.06031 13 O 0.00846 -0.00207 -0.02089 14 O -0.00101 -0.00471 -0.32991 15 O -0.00044 0.01121 0.48768 16 O -0.45160 0.00176 -0.66551 17 O 0.45178 0.00053 -0.66604 18 O -0.00489 0.06352 0.08681 19 O -0.01178 -0.03279 0.37222 20 O -0.02322 -0.01334 -0.02812 21 O 0.01907 -0.01015 -0.03036 22 O -0.01223 0.00725 0.00653 23 O -0.01671 -0.02081 -0.00486 24 O 0.02929 0.00137 0.00552 25 O -0.01747 0.00283 -0.02458 26 O -0.01717 0.11251 0.06170 27 O 0.06204 -0.03558 0.05624 28 O -0.14352 -0.07726 -0.01815 29 O -0.00193 0.00027 -0.32668 30 O -0.00617 0.00002 0.39650 31 O -0.45168 -0.00173 -0.66549 32 O 0.45184 -0.00049 -0.66602 33 O -0.00508 0.00041 0.05887 34 O -0.00560 0.00178 0.39273 35 O -0.02320 0.01388 -0.02812 36 O 0.01905 0.01058 -0.03063 37 O 0.00820 0.00256 0.03298 38 O 0.01241 -0.00055 0.18204 39 O 0.02882 0.00281 0.00527 40 O -0.01667 -0.00252 -0.02749 41 O 0.02643 -0.00122 0.00685 42 O 0.05273 0.05136 0.05737 43 O -0.14210 0.06797 -0.01939 44 O 0.00162 0.00120 1.41804 45 O 0.00160 -0.00147 1.41796 46 O -0.00272 -0.00003 1.41528 47 Ru -0.00062 -0.00203 1.63315 48 Ru -0.00218 0.00022 -2.41552 49 Ru 0.00382 0.09992 0.03261 50 Ru 0.00835 -0.00174 -0.31249 51 Ru 0.00504 -0.00318 0.03921 52 Ru 0.03193 0.00042 0.02247 53 Ru -0.02273 -0.07148 0.05373 54 Ru -0.01346 -0.00827 0.03558 55 Ru -0.00062 0.00206 1.63303 56 Ru 0.00187 0.00405 -2.37696 57 Ru 0.00436 -0.09815 0.03387 58 Ru 0.00834 0.04032 -0.31882 59 Ru 0.00555 0.00445 0.03658 60 Ru 0.01022 -0.03142 0.01985 61 Ru -0.02537 0.07753 0.05806 62 Ru -0.02225 0.00640 0.06336 63 Ru -0.00073 -0.00002 1.64388 64 Ru 0.00182 -0.00429 -2.37693 65 Ru 0.01495 0.00084 0.04383 66 Ru 0.00837 -0.03922 -0.31705 67 Ru 0.01211 0.00072 -0.02727 68 Ru 0.00970 0.03611 0.02151 69 Ru -0.02398 -0.01483 0.07084 70 O 0.09127 0.06973 0.02355 71 O 0.09716 -0.07358 0.01295 72 O -0.04089 -0.04085 0.16295 73 Ti -0.06802 0.00822 -0.25908 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197084 0.031976 20.153914 ( 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 0.002256 -0.055374 23.380139 ( 0.0000, 0.0000, 0.0000) 9 O 3.221533 -0.024701 22.718333 ( 0.0000, 0.0000, 0.0000) 10 O 1.241036 1.554812 21.427548 ( 0.0000, 0.0000, 0.0000) 11 O 5.151177 1.554614 21.430227 ( 0.0000, 0.0000, 0.0000) 12 O 0.039855 0.027460 25.815468 ( 0.0000, 0.0000, 0.0000) 13 O 4.446714 1.556593 24.607251 ( 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 3.197178 3.077560 20.154006 ( 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 0.003330 3.164442 23.378541 ( 0.0000, 0.0000, 0.0000) 23 O 3.220431 3.134353 22.717899 ( 0.0000, 0.0000, 0.0000) 24 O 1.243922 4.667687 21.397373 ( 0.0000, 0.0000, 0.0000) 25 O 5.148396 4.669086 21.395433 ( 0.0000, 0.0000, 0.0000) 26 O 0.041073 3.082200 25.821149 ( 0.0000, 0.0000, 0.0000) 27 O 4.427138 4.703280 24.755847 ( 0.0000, 0.0000, 0.0000) 28 O 2.000816 4.735363 24.707978 ( 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 3.195287 6.217775 20.142149 ( 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 -0.009776 6.219653 23.402086 ( 0.0000, 0.0000, 0.0000) 38 O 3.209047 6.218013 22.609963 ( 0.0000, 0.0000, 0.0000) 39 O 1.244060 7.768395 21.397158 ( 0.0000, 0.0000, 0.0000) 40 O 5.148510 7.767502 21.395298 ( 0.0000, 0.0000, 0.0000) 41 O 0.006677 6.217626 25.826918 ( 0.0000, 0.0000, 0.0000) 42 O 4.426801 7.731917 24.756957 ( 0.0000, 0.0000, 0.0000) 43 O 2.002316 7.701575 24.709331 ( 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 -0.002907 -0.003976 21.430013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193283 1.554812 21.449159 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208888 -0.007364 24.808807 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025459 1.557645 24.665193 ( 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 3.113608 21.429142 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196200 4.625334 21.371723 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208449 3.118881 24.809570 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.016903 4.644821 24.749131 ( 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 -0.003157 6.218095 21.437815 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196281 7.810382 21.371464 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.017403 7.789558 24.748912 ( 0.0000, 0.0000, 0.0000) 70 O 3.055814 2.962287 26.495750 ( 0.0000, 0.0000, 0.0000) 71 O 3.053757 0.149003 26.494913 ( 0.0000, 0.0000, 0.0000) 72 O 1.978165 1.558334 24.483180 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213058 6.217292 24.420711 ( 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 05:45:13 -2.58 +inf -531.137028 3 1 iter: 2 05:46:14 -3.13 -3.05 -532.366169 3 1 iter: 3 05:47:15 -3.53 -2.00 -531.130724 3 1 iter: 4 05:48:16 -4.14 -2.99 -531.113305 3 1 iter: 5 05:49:18 -4.86 -3.11 -531.113923 2 1 iter: 6 05:50:19 -4.71 -3.10 -531.113655 2 1 iter: 7 05:51:21 -5.30 -3.57 -531.116501 2 1 iter: 8 05:52:22 -5.29 -3.58 -531.123155 2 1 iter: 9 05:53:23 -6.00 -3.42 -531.117260 2 1 iter: 10 05:54:24 -5.76 -3.75 -531.117955 3 1 iter: 11 05:55:25 -5.66 -3.56 -531.114559 3 1 iter: 12 05:56:27 -5.61 -3.58 -531.118234 2 1 iter: 13 05:57:28 -5.88 -4.01 -531.116369 2 1 iter: 14 05:58:29 -6.09 -3.94 -531.117934 2 1 iter: 15 05:59:31 -6.63 -4.28 -531.117828 2 1 iter: 16 06:00:32 -7.04 -4.28 -531.117084 2 1 iter: 17 06:01:33 -7.36 -4.34 -531.117173 2 1 iter: 18 06:02:34 -7.30 -4.47 -531.117692 2 1 iter: 19 06:03:36 -7.14 -4.48 -531.117449 2 1 iter: 20 06:04:37 -7.17 -4.87 -531.117245 2 1 iter: 21 06:05:38 -7.69 -4.82 -531.117613 2 1 Converged after 21 iterations. Dipole moment: (-66.466545, -52.277842, -0.257259) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +414.193305 Potential: -577.871141 External: +0.000000 XC: -390.296574 Entropy (-ST): -1.852594 Local: +23.783093 -------------------------- Free energy: -532.043910 Extrapolated: -531.117613 Dipole-layer corrected work functions: 5.682422, 6.462924 eV Fermi level: -6.07267 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12666 0.42119 0 339 -6.09657 0.37297 0 340 -6.03482 0.27099 0 341 -6.01084 0.23344 1 338 -6.12748 0.42246 1 339 -6.08555 0.35476 1 340 -6.06577 0.32183 1 341 -6.04964 0.29511 Gap: 0.020 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 -0.00086 0.00448 -0.33139 1 O -0.00065 -0.01074 0.48683 2 O -0.45148 0.00006 -0.65941 3 O 0.45086 0.00006 -0.66047 4 O -0.00589 -0.11433 0.09112 5 O -0.00604 0.04479 0.38747 6 O 0.01538 0.00031 -0.08167 7 O -0.01672 0.00044 -0.08552 8 O -0.00817 0.00004 0.00071 9 O -0.04558 0.05446 0.00589 10 O 0.00123 0.00020 0.04683 11 O 0.02372 0.00337 0.02235 12 O -0.02018 -0.11365 0.05114 13 O -0.00851 0.00251 -0.00361 14 O -0.00083 -0.00403 -0.33189 15 O -0.00075 0.01060 0.48708 16 O -0.45166 0.00148 -0.66326 17 O 0.45182 0.00042 -0.66363 18 O -0.00726 0.10925 0.09267 19 O -0.00699 -0.04211 0.38514 20 O -0.02292 -0.01507 -0.02742 21 O 0.01861 -0.01354 -0.03045 22 O -0.01519 0.00504 0.00712 23 O -0.03541 -0.04960 -0.00187 24 O 0.03152 0.00602 0.02276 25 O -0.01873 -0.01085 -0.00499 26 O -0.03163 0.12849 0.04830 27 O 0.02021 -0.03907 0.04386 28 O -0.13078 -0.06924 -0.01041 29 O -0.00182 0.00027 -0.32658 30 O -0.00507 -0.00018 0.39213 31 O -0.45175 -0.00149 -0.66326 32 O 0.45186 -0.00045 -0.66364 33 O 0.00063 0.00043 0.07547 34 O 0.00212 0.00207 0.39236 35 O -0.02288 0.01563 -0.02747 36 O 0.01859 0.01405 -0.03063 37 O 0.01131 0.00377 0.02671 38 O 0.01068 -0.00041 0.04957 39 O 0.03081 -0.00175 0.02236 40 O -0.01938 0.00840 -0.00967 41 O 0.03283 -0.00148 0.00442 42 O 0.01247 0.05753 0.04302 43 O -0.13343 0.05730 -0.01494 44 O 0.00144 0.00303 1.42123 45 O 0.00141 -0.00313 1.42109 46 O -0.00263 -0.00019 1.41763 47 Ru -0.00044 -0.00150 1.63547 48 Ru -0.00172 0.00040 -2.41125 49 Ru 0.00481 0.11165 0.03023 50 Ru 0.00593 -0.00170 -0.30430 51 Ru 0.01254 -0.00147 0.03197 52 Ru 0.03175 0.00013 0.02233 53 Ru -0.01358 -0.05184 0.06629 54 Ru -0.00977 -0.01151 0.05842 55 Ru -0.00045 0.00169 1.63537 56 Ru 0.00169 0.00478 -2.37260 57 Ru 0.00520 -0.10975 0.03133 58 Ru 0.00705 0.04004 -0.31094 59 Ru 0.01202 0.00314 0.02879 60 Ru 0.00737 -0.02864 0.05244 61 Ru -0.01527 0.04489 0.07182 62 Ru -0.02873 0.02306 0.03028 63 Ru -0.00060 -0.00017 1.64572 64 Ru 0.00170 -0.00518 -2.37235 65 Ru 0.01196 0.00083 0.02167 66 Ru 0.00698 -0.03931 -0.30911 67 Ru 0.00669 0.00101 -0.04286 68 Ru 0.00651 0.03434 0.05598 69 Ru -0.03526 -0.02861 0.03871 70 O 0.10892 0.08154 0.02158 71 O 0.10958 -0.07890 0.01667 72 O -0.03427 -0.03558 0.00743 73 Ti -0.03821 0.01453 -0.17905 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197533 0.034703 20.154931 ( 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 -0.002069 -0.060085 23.383092 ( 0.0000, 0.0000, 0.0000) 9 O 3.223519 -0.027223 22.720602 ( 0.0000, 0.0000, 0.0000) 10 O 1.242179 1.554902 21.437350 ( 0.0000, 0.0000, 0.0000) 11 O 5.152846 1.554909 21.433324 ( 0.0000, 0.0000, 0.0000) 12 O 0.034898 0.027989 25.822516 ( 0.0000, 0.0000, 0.0000) 13 O 4.444467 1.556315 24.605052 ( 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 3.197530 3.074827 20.155053 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000614 3.169378 23.381617 ( 0.0000, 0.0000, 0.0000) 23 O 3.222116 3.136974 22.719781 ( 0.0000, 0.0000, 0.0000) 24 O 1.245690 4.667259 21.395441 ( 0.0000, 0.0000, 0.0000) 25 O 5.148696 4.670780 21.388877 ( 0.0000, 0.0000, 0.0000) 26 O 0.036495 3.081247 25.827739 ( 0.0000, 0.0000, 0.0000) 27 O 4.425846 4.706833 24.761804 ( 0.0000, 0.0000, 0.0000) 28 O 1.994474 4.730957 24.706314 ( 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 3.193799 6.217800 20.139626 ( 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 -0.012503 6.219840 23.408385 ( 0.0000, 0.0000, 0.0000) 38 O 3.210078 6.218047 22.608954 ( 0.0000, 0.0000, 0.0000) 39 O 1.245862 7.769213 21.395175 ( 0.0000, 0.0000, 0.0000) 40 O 5.148855 7.765976 21.388400 ( 0.0000, 0.0000, 0.0000) 41 O 0.007796 6.217476 25.831544 ( 0.0000, 0.0000, 0.0000) 42 O 4.425309 7.728411 24.763041 ( 0.0000, 0.0000, 0.0000) 43 O 1.996427 7.705558 24.707706 ( 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 -0.002315 -0.004703 21.432675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196121 1.554875 21.451628 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206572 -0.010084 24.813730 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.022002 1.557405 24.668419 ( 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 -0.002147 3.114562 21.431782 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197342 4.623296 21.368378 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205662 3.121947 24.814579 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013257 4.643794 24.756156 ( 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 -0.002008 6.218223 21.438789 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197477 7.812664 21.368177 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.013847 7.790179 24.756173 ( 0.0000, 0.0000, 0.0000) 70 O 3.068985 2.971223 26.502133 ( 0.0000, 0.0000, 0.0000) 71 O 3.068180 0.139223 26.501509 ( 0.0000, 0.0000, 0.0000) 72 O 1.974731 1.558145 24.502175 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209328 6.217285 24.409941 ( 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 06:07:52 -2.26 +inf -531.445867 3 1 iter: 2 06:08:53 -1.76 -2.27 -575.057026 3 1 iter: 3 06:09:55 -1.95 -1.34 -531.815189 3 1 iter: 4 06:10:56 -2.56 -2.28 -531.246169 3 1 iter: 5 06:11:57 -3.12 -2.64 -531.152811 3 1 iter: 6 06:12:58 -3.61 -3.09 -531.135361 3 1 iter: 7 06:13:59 -4.06 -3.31 -531.127090 2 1 iter: 8 06:15:01 -4.67 -3.44 -531.135964 2 1 iter: 9 06:16:02 -4.86 -3.29 -531.127885 2 1 iter: 10 06:17:03 -5.05 -3.62 -531.130353 2 1 iter: 11 06:18:04 -5.13 -3.58 -531.125187 3 1 iter: 12 06:19:06 -5.48 -3.62 -531.125937 3 1 iter: 13 06:20:07 -5.80 -3.67 -531.125513 2 1 iter: 14 06:21:08 -5.94 -3.84 -531.127929 2 1 iter: 15 06:22:09 -6.23 -3.98 -531.125692 2 1 iter: 16 06:23:10 -6.68 -4.02 -531.126210 2 1 iter: 17 06:24:12 -6.93 -4.13 -531.126372 2 1 iter: 18 06:25:13 -7.06 -4.29 -531.126716 2 1 iter: 19 06:26:14 -6.99 -4.31 -531.126346 2 1 iter: 20 06:27:15 -6.88 -4.33 -531.127506 2 1 iter: 21 06:28:16 -7.51 -4.36 -531.126919 2 1 Converged after 21 iterations. Dipole moment: (-65.147903, -51.536015, -0.259990) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.006223 Potential: -576.907224 External: +0.000000 XC: -390.100084 Entropy (-ST): -1.850881 Local: +23.799606 -------------------------- Free energy: -532.052360 Extrapolated: -531.126919 Dipole-layer corrected work functions: 5.682326, 6.471114 eV Fermi level: -6.07672 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13231 0.42367 0 339 -6.10325 0.37729 0 340 -6.03682 0.26770 0 341 -6.01412 0.23227 1 338 -6.13560 0.42873 1 339 -6.08988 0.35523 1 340 -6.07012 0.32234 1 341 -6.05194 0.29224 Gap: 0.020 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 -0.00082 0.00343 -0.33075 1 O -0.00083 -0.01114 0.48787 2 O -0.45103 -0.00002 -0.66033 3 O 0.45042 -0.00001 -0.66127 4 O -0.00986 -0.13636 0.06260 5 O 0.00196 0.05854 0.41323 6 O 0.01825 0.00035 -0.08518 7 O -0.01912 0.00037 -0.08668 8 O -0.00085 0.03868 -0.00259 9 O -0.07328 0.08992 0.00186 10 O -0.04992 0.00039 0.00245 11 O 0.03467 0.00245 0.01363 12 O -0.02836 -0.10583 0.01830 13 O -0.04215 0.00917 0.02236 14 O -0.00079 -0.00281 -0.33121 15 O -0.00088 0.01084 0.48815 16 O -0.45135 0.00156 -0.66459 17 O 0.45137 0.00078 -0.66478 18 O -0.01055 0.13316 0.06423 19 O 0.00106 -0.05447 0.41109 20 O -0.02431 -0.01679 -0.02543 21 O 0.01966 -0.01770 -0.02892 22 O -0.01175 -0.04058 0.00058 23 O -0.06146 -0.08598 0.00047 24 O 0.02299 0.01673 0.04368 25 O -0.01408 -0.04144 0.04596 26 O -0.04445 0.12243 0.03901 27 O -0.06624 -0.03392 -0.01123 28 O -0.04886 0.00964 0.00741 29 O -0.00175 0.00033 -0.32441 30 O -0.00354 -0.00016 0.38821 31 O -0.45144 -0.00150 -0.66459 32 O 0.45139 -0.00073 -0.66478 33 O 0.01055 0.00129 0.10663 34 O 0.01287 0.00222 0.39036 35 O -0.02418 0.01738 -0.02571 36 O 0.01966 0.01832 -0.02910 37 O 0.02508 0.00398 -0.04739 38 O 0.00700 0.00096 -0.10998 39 O 0.02296 -0.01331 0.04335 40 O -0.01873 0.03642 0.04239 41 O 0.03447 -0.00164 -0.00542 42 O -0.06489 0.04815 -0.01142 43 O -0.06358 -0.01987 -0.00029 44 O 0.00109 0.00389 1.41969 45 O 0.00106 -0.00409 1.41957 46 O -0.00236 -0.00004 1.41560 47 Ru -0.00022 -0.00202 1.63567 48 Ru -0.00113 0.00035 -2.41018 49 Ru 0.00456 0.11870 0.03227 50 Ru 0.00388 -0.00213 -0.29045 51 Ru 0.02158 0.00311 0.02078 52 Ru 0.01487 -0.00125 0.04312 53 Ru -0.00760 -0.00597 0.05878 54 Ru -0.02728 -0.01253 0.07055 55 Ru -0.00023 0.00207 1.63556 56 Ru 0.00151 0.00604 -2.37066 57 Ru 0.00482 -0.11707 0.03350 58 Ru 0.00567 0.03905 -0.30219 59 Ru 0.02017 -0.00064 0.01908 60 Ru 0.00316 -0.00583 0.07746 61 Ru -0.00123 -0.00854 0.05801 62 Ru -0.03941 0.03147 -0.01229 63 Ru -0.00040 -0.00004 1.64565 64 Ru 0.00156 -0.00634 -2.37067 65 Ru 0.00840 0.00115 -0.00080 66 Ru 0.00550 -0.03839 -0.30040 67 Ru 0.01140 0.00207 -0.03426 68 Ru 0.00183 0.01126 0.08131 69 Ru -0.04701 -0.03026 -0.00575 70 O 0.10520 0.04772 0.01756 71 O 0.10096 -0.03793 0.00715 72 O -0.03532 -0.01575 -0.00027 73 Ti -0.02706 0.01431 0.04260 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197449 0.032553 20.156961 ( 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 -0.002992 -0.060247 23.383803 ( 0.0000, 0.0000, 0.0000) 9 O 3.222498 -0.025963 22.721209 ( 0.0000, 0.0000, 0.0000) 10 O 1.241809 1.554931 21.440042 ( 0.0000, 0.0000, 0.0000) 11 O 5.153974 1.555047 21.434472 ( 0.0000, 0.0000, 0.0000) 12 O 0.033327 0.025448 25.824938 ( 0.0000, 0.0000, 0.0000) 13 O 4.443631 1.556344 24.604709 ( 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 3.197399 3.076901 20.157130 ( 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 -0.001667 3.169617 23.382429 ( 0.0000, 0.0000, 0.0000) 23 O 3.221265 3.135839 22.720176 ( 0.0000, 0.0000, 0.0000) 24 O 1.246683 4.667413 21.395777 ( 0.0000, 0.0000, 0.0000) 25 O 5.148378 4.670430 21.388024 ( 0.0000, 0.0000, 0.0000) 26 O 0.034752 3.083949 25.830418 ( 0.0000, 0.0000, 0.0000) 27 O 4.425011 4.706932 24.762932 ( 0.0000, 0.0000, 0.0000) 28 O 1.991254 4.729582 24.705653 ( 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 3.193595 6.217832 20.141455 ( 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 -0.012627 6.219961 23.409137 ( 0.0000, 0.0000, 0.0000) 38 O 3.210490 6.218070 22.609429 ( 0.0000, 0.0000, 0.0000) 39 O 1.246860 7.769239 21.395491 ( 0.0000, 0.0000, 0.0000) 40 O 5.148469 7.766276 21.387382 ( 0.0000, 0.0000, 0.0000) 41 O 0.008810 6.217399 25.832837 ( 0.0000, 0.0000, 0.0000) 42 O 4.424371 7.728695 24.764222 ( 0.0000, 0.0000, 0.0000) 43 O 1.993067 7.706580 24.706929 ( 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 -0.001756 -0.004833 21.433960 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197236 1.554874 21.453020 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205501 -0.011336 24.815987 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020919 1.557117 24.670843 ( 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 -0.001581 3.114795 21.433026 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197711 4.622622 21.369385 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204560 3.123178 24.816908 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011568 4.644028 24.757666 ( 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 -0.001477 6.218293 21.438123 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197834 7.813511 21.369275 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.012036 7.789804 24.757911 ( 0.0000, 0.0000, 0.0000) 70 O 3.074179 2.974309 26.504153 ( 0.0000, 0.0000, 0.0000) 71 O 3.073659 0.136070 26.503320 ( 0.0000, 0.0000, 0.0000) 72 O 1.972613 1.557610 24.508023 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.207315 6.217570 24.406581 ( 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 06:30:30 -3.10 +inf -531.245410 3 1 iter: 2 06:31:32 -2.23 -2.48 -548.676275 4 1 iter: 3 06:32:33 -2.38 -1.51 -531.200466 4 1 iter: 4 06:33:35 -3.21 -2.75 -531.168738 3 1 iter: 5 06:34:36 -3.66 -2.95 -531.139182 3 1 iter: 6 06:35:37 -4.13 -3.25 -531.136349 3 1 iter: 7 06:36:38 -4.51 -3.63 -531.130892 2 1 iter: 8 06:37:39 -5.16 -3.74 -531.136334 2 1 iter: 9 06:38:40 -5.18 -3.57 -531.129822 2 1 iter: 10 06:39:42 -5.54 -3.68 -531.131728 2 1 iter: 11 06:40:43 -5.79 -4.16 -531.131712 2 1 iter: 12 06:41:44 -6.08 -4.04 -531.131635 2 1 iter: 13 06:42:45 -6.40 -4.16 -531.131705 2 1 iter: 14 06:43:46 -6.57 -4.47 -531.132236 2 1 iter: 15 06:44:47 -7.03 -4.35 -531.131335 2 1 iter: 16 06:45:48 -7.30 -4.45 -531.131757 2 1 iter: 17 06:46:49 -7.51 -4.60 -531.131768 2 1 Converged after 17 iterations. Dipole moment: (-64.815061, -51.167273, -0.259757) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +413.001210 Potential: -576.925876 External: +0.000000 XC: -390.081774 Entropy (-ST): -1.850786 Local: +23.800066 -------------------------- Free energy: -532.057161 Extrapolated: -531.131768 Dipole-layer corrected work functions: 5.681836, 6.469915 eV Fermi level: -6.07588 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13157 0.42382 0 339 -6.10245 0.37736 0 340 -6.03525 0.26654 0 341 -6.01303 0.23191 1 338 -6.13563 0.43006 1 339 -6.08913 0.35539 1 340 -6.06951 0.32272 1 341 -6.05068 0.29156 Gap: 0.020 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 -0.00060 0.00304 -0.33330 1 O -0.00048 -0.01166 0.48925 2 O -0.45214 -0.00003 -0.65761 3 O 0.45150 -0.00001 -0.65844 4 O -0.00795 -0.07427 0.02516 5 O 0.00654 0.06185 0.42045 6 O 0.01329 0.00039 -0.07620 7 O -0.01483 0.00033 -0.07674 8 O -0.00951 0.02807 0.01812 9 O -0.05859 0.07175 0.01406 10 O -0.03992 0.00113 0.00739 11 O 0.03051 0.00197 0.01452 12 O -0.04150 -0.06824 0.02053 13 O -0.05194 0.00679 0.03105 14 O -0.00059 -0.00234 -0.33377 15 O -0.00051 0.01130 0.48945 16 O -0.45259 0.00166 -0.66196 17 O 0.45252 0.00094 -0.66204 18 O -0.00841 0.07424 0.02700 19 O 0.00595 -0.05698 0.41795 20 O -0.02526 -0.01527 -0.02699 21 O 0.02044 -0.01652 -0.02964 22 O -0.01828 -0.03295 0.01961 23 O -0.04991 -0.07071 0.01483 24 O 0.01129 0.01525 0.04632 25 O 0.00168 -0.03458 0.05020 26 O -0.05341 0.08214 0.03308 27 O -0.09455 0.00086 -0.01325 28 O -0.00321 0.02568 0.01637 29 O -0.00153 0.00034 -0.32639 30 O -0.00307 -0.00021 0.38724 31 O -0.45266 -0.00159 -0.66197 32 O 0.45254 -0.00088 -0.66204 33 O 0.01123 0.00156 0.07132 34 O 0.01678 0.00212 0.38413 35 O -0.02501 0.01577 -0.02762 36 O 0.02033 0.01708 -0.03002 37 O 0.01236 0.00434 -0.05191 38 O 0.00924 0.00169 -0.13859 39 O 0.01104 -0.01115 0.04579 40 O -0.00281 0.03263 0.04892 41 O 0.02409 -0.00096 0.00016 42 O -0.08835 0.00859 -0.01291 43 O -0.02058 -0.03057 0.01045 44 O 0.00110 0.00374 1.41852 45 O 0.00106 -0.00391 1.41836 46 O -0.00223 -0.00005 1.41581 47 Ru -0.00019 -0.00207 1.63868 48 Ru -0.00122 0.00040 -2.40866 49 Ru 0.00308 0.11686 0.04977 50 Ru 0.00357 -0.00228 -0.28649 51 Ru 0.01726 -0.00216 0.00514 52 Ru -0.00152 -0.00153 0.01443 53 Ru -0.02150 0.03278 0.01174 54 Ru -0.04073 -0.00015 0.07705 55 Ru -0.00020 0.00212 1.63861 56 Ru 0.00136 0.00456 -2.36779 57 Ru 0.00324 -0.11536 0.05155 58 Ru 0.00488 0.03691 -0.30240 59 Ru 0.01729 0.00344 0.00557 60 Ru 0.00113 0.01894 0.07597 61 Ru -0.01512 -0.04734 0.01584 62 Ru -0.04308 0.02788 -0.04185 63 Ru -0.00030 -0.00004 1.64906 64 Ru 0.00140 -0.00487 -2.36789 65 Ru 0.00610 0.00132 0.02251 66 Ru 0.00465 -0.03623 -0.30070 67 Ru -0.00095 0.00187 -0.02336 68 Ru -0.00007 -0.01534 0.07826 69 Ru -0.05012 -0.02878 -0.04136 70 O 0.10320 0.05383 0.05033 71 O 0.09988 -0.04460 0.05234 72 O 0.00484 -0.00708 -0.01151 73 Ti -0.01370 0.00931 0.12987 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197290 0.028441 20.161404 ( 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 -0.007528 -0.062493 23.387306 ( 0.0000, 0.0000, 0.0000) 9 O 3.220047 -0.023095 22.723996 ( 0.0000, 0.0000, 0.0000) 10 O 1.240392 1.555075 21.450180 ( 0.0000, 0.0000, 0.0000) 11 O 5.157828 1.555500 21.438588 ( 0.0000, 0.0000, 0.0000) 12 O 0.026098 0.019500 25.833439 ( 0.0000, 0.0000, 0.0000) 13 O 4.438830 1.556497 24.604142 ( 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 3.197097 3.080916 20.161734 ( 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 -0.006504 3.171910 23.386183 ( 0.0000, 0.0000, 0.0000) 23 O 3.219215 3.133253 22.722468 ( 0.0000, 0.0000, 0.0000) 24 O 1.249636 4.668003 21.396896 ( 0.0000, 0.0000, 0.0000) 25 O 5.148194 4.669635 21.384779 ( 0.0000, 0.0000, 0.0000) 26 O 0.027055 3.090386 25.839647 ( 0.0000, 0.0000, 0.0000) 27 O 4.419425 4.709273 24.768225 ( 0.0000, 0.0000, 0.0000) 28 O 1.982518 4.726055 24.704713 ( 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 3.192828 6.217958 20.145324 ( 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 -0.013993 6.220424 23.411897 ( 0.0000, 0.0000, 0.0000) 38 O 3.212138 6.218196 22.604244 ( 0.0000, 0.0000, 0.0000) 39 O 1.249833 7.769308 21.396530 ( 0.0000, 0.0000, 0.0000) 40 O 5.148034 7.767036 21.383661 ( 0.0000, 0.0000, 0.0000) 41 O 0.011892 6.217164 25.837324 ( 0.0000, 0.0000, 0.0000) 42 O 4.418779 7.727308 24.769688 ( 0.0000, 0.0000, 0.0000) 43 O 1.983706 7.709187 24.705619 ( 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 0.000041 -0.005601 21.437631 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200506 1.554850 21.457104 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201632 -0.013601 24.823019 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015468 1.556558 24.679067 ( 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 0.000286 3.115898 21.436639 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199033 4.620983 21.371423 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200605 3.125003 24.824206 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005228 4.644844 24.762902 ( 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 -0.000019 6.218545 21.436972 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199125 7.815689 21.371560 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.005305 7.788508 24.763633 ( 0.0000, 0.0000, 0.0000) 70 O 3.094207 2.986677 26.512997 ( 0.0000, 0.0000, 0.0000) 71 O 3.094718 0.123444 26.512040 ( 0.0000, 0.0000, 0.0000) 72 O 1.967772 1.556499 24.527371 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.201611 6.218329 24.398248 ( 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 06:49:03 -2.08 +inf -531.669316 3 1 iter: 2 06:50:05 -1.56 -2.18 -596.710603 4 1 iter: 3 06:51:06 -1.78 -1.28 -532.546023 4 1 iter: 4 06:52:08 -2.32 -2.13 -531.346909 3 1 iter: 5 06:53:09 -2.79 -2.53 -531.163074 2 1 iter: 6 06:54:11 -3.34 -3.12 -531.156239 3 1 iter: 7 06:55:12 -3.70 -3.12 -531.138590 2 1 iter: 8 06:56:14 -4.25 -3.32 -531.144989 2 1 iter: 9 06:57:15 -4.48 -3.27 -531.137106 2 1 iter: 10 06:58:17 -4.78 -3.43 -531.153069 2 1 iter: 11 06:59:19 -4.95 -3.20 -531.148237 3 1 iter: 12 07:00:21 -5.19 -3.25 -531.146369 2 1 iter: 13 07:01:22 -5.40 -3.39 -531.141253 3 1 iter: 14 07:02:24 -5.56 -3.63 -531.142209 2 1 iter: 15 07:03:25 -5.52 -3.57 -531.137020 2 1 iter: 16 07:04:27 -6.19 -3.98 -531.138414 2 1 iter: 17 07:05:28 -6.49 -4.07 -531.138292 2 1 iter: 18 07:06:30 -6.48 -4.09 -531.138200 2 1 iter: 19 07:07:32 -6.33 -4.21 -531.137006 2 1 iter: 20 07:08:34 -6.65 -4.03 -531.138086 2 1 iter: 21 07:09:35 -6.77 -4.41 -531.137928 2 1 iter: 22 07:10:36 -6.87 -4.42 -531.138185 2 1 iter: 23 07:11:38 -7.28 -4.63 -531.138580 2 1 iter: 24 07:12:40 -7.84 -4.39 -531.138316 2 1 Converged after 24 iterations. Dipole moment: (-63.117229, -50.069757, -0.261516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.841864 Potential: -575.994794 External: +0.000000 XC: -389.858410 Entropy (-ST): -1.852095 Local: +23.799073 -------------------------- Free energy: -532.064363 Extrapolated: -531.138316 Dipole-layer corrected work functions: 5.683263, 6.476681 eV Fermi level: -6.07997 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13472 0.42236 0 339 -6.10749 0.37892 0 340 -6.03830 0.26487 0 341 -6.01594 0.23012 1 338 -6.14249 0.43427 1 339 -6.09348 0.35582 1 340 -6.07436 0.32397 1 341 -6.05322 0.28901 Gap: 0.019 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 -0.00034 0.00251 -0.33423 1 O 0.00007 -0.01221 0.49755 2 O -0.45128 -0.00003 -0.66045 3 O 0.45063 -0.00001 -0.66107 4 O -0.00301 0.01495 -0.03672 5 O 0.01596 0.06571 0.44611 6 O 0.01105 0.00053 -0.07121 7 O -0.01231 0.00033 -0.07232 8 O -0.00715 0.04445 0.04874 9 O -0.04042 0.04090 0.03214 10 O 0.01170 0.00131 0.00415 11 O 0.01897 0.00120 0.02198 12 O -0.03631 -0.00358 -0.00930 13 O -0.05535 0.00131 0.04809 14 O -0.00040 -0.00152 -0.33478 15 O 0.00012 0.01177 0.49761 16 O -0.45223 0.00172 -0.66520 17 O 0.45198 0.00135 -0.66516 18 O -0.00191 -0.00920 -0.03405 19 O 0.01597 -0.05906 0.44333 20 O -0.02751 -0.01381 -0.02571 21 O 0.02379 -0.01626 -0.02860 22 O -0.01388 -0.05309 0.04323 23 O -0.03503 -0.04071 0.03023 24 O -0.00630 0.01742 0.06025 25 O 0.02316 -0.03545 0.07679 26 O -0.02852 0.00452 -0.00755 27 O -0.11720 0.06145 -0.03555 28 O 0.10150 0.05952 0.02576 29 O -0.00080 0.00035 -0.32999 30 O -0.00124 -0.00033 0.39259 31 O -0.45230 -0.00163 -0.66522 32 O 0.45199 -0.00127 -0.66518 33 O 0.02550 0.00260 0.03058 34 O 0.02385 0.00225 0.38426 35 O -0.02704 0.01430 -0.02664 36 O 0.02347 0.01690 -0.02915 37 O 0.00206 0.00441 -0.07699 38 O 0.01714 0.00341 -0.07261 39 O -0.00679 -0.01140 0.05877 40 O 0.01948 0.03575 0.07951 41 O -0.01052 -0.00049 0.01576 42 O -0.10637 -0.06546 -0.03664 43 O 0.08393 -0.05338 0.02421 44 O 0.00104 0.00274 1.41818 45 O 0.00100 -0.00287 1.41788 46 O -0.00167 -0.00006 1.41664 47 Ru 0.00016 -0.00258 1.63118 48 Ru -0.00120 0.00052 -2.40999 49 Ru 0.00142 0.09931 0.07055 50 Ru -0.00054 -0.00273 -0.28040 51 Ru 0.00338 0.00763 -0.00057 52 Ru -0.03266 0.00082 0.02112 53 Ru -0.04878 0.08373 -0.00867 54 Ru -0.06419 0.01767 0.03830 55 Ru 0.00015 0.00261 1.63117 56 Ru 0.00086 0.00294 -2.36824 57 Ru 0.00128 -0.09854 0.07331 58 Ru 0.00047 0.02817 -0.29544 59 Ru 0.00155 -0.00697 0.00351 60 Ru -0.00060 0.03324 0.04049 61 Ru -0.03529 -0.08628 -0.00952 62 Ru -0.03565 0.00435 -0.06734 63 Ru 0.00010 -0.00004 1.64184 64 Ru 0.00093 -0.00331 -2.36864 65 Ru 0.00112 0.00204 0.05826 66 Ru 0.00012 -0.02753 -0.29363 67 Ru -0.00775 0.00184 -0.00253 68 Ru -0.00285 -0.03593 0.03646 69 Ru -0.03656 -0.00388 -0.07927 70 O 0.06849 0.03320 0.04279 71 O 0.07026 -0.02362 0.03513 72 O 0.00583 -0.00406 0.05491 73 Ti 0.00738 0.00071 0.25734 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197110 0.025638 20.164057 ( 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 -0.009431 -0.061635 23.390339 ( 0.0000, 0.0000, 0.0000) 9 O 3.217302 -0.019834 22.726243 ( 0.0000, 0.0000, 0.0000) 10 O 1.239914 1.555174 21.456280 ( 0.0000, 0.0000, 0.0000) 11 O 5.160486 1.555810 21.441516 ( 0.0000, 0.0000, 0.0000) 12 O 0.022446 0.015344 25.838110 ( 0.0000, 0.0000, 0.0000) 13 O 4.435478 1.556552 24.604262 ( 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 3.196842 3.083744 20.164535 ( 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 -0.008720 3.170958 23.389275 ( 0.0000, 0.0000, 0.0000) 23 O 3.216817 3.130185 22.724302 ( 0.0000, 0.0000, 0.0000) 24 O 1.251301 4.668523 21.398678 ( 0.0000, 0.0000, 0.0000) 25 O 5.148352 4.668296 21.384407 ( 0.0000, 0.0000, 0.0000) 26 O 0.023318 3.094750 25.844773 ( 0.0000, 0.0000, 0.0000) 27 O 4.414832 4.710942 24.768372 ( 0.0000, 0.0000, 0.0000) 28 O 1.978515 4.724099 24.702942 ( 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 3.192840 6.218074 20.148764 ( 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 -0.014520 6.220750 23.411874 ( 0.0000, 0.0000, 0.0000) 38 O 3.213129 6.218315 22.604263 ( 0.0000, 0.0000, 0.0000) 39 O 1.251506 7.769293 21.398240 ( 0.0000, 0.0000, 0.0000) 40 O 5.147984 7.768328 21.383021 ( 0.0000, 0.0000, 0.0000) 41 O 0.013582 6.216990 25.840450 ( 0.0000, 0.0000, 0.0000) 42 O 4.414291 7.726150 24.769925 ( 0.0000, 0.0000, 0.0000) 43 O 1.979084 7.710645 24.703639 ( 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 0.001249 -0.005751 21.440008 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201898 1.554854 21.459909 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198673 -0.013501 24.826796 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011317 1.556436 24.685691 ( 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 0.001492 3.116264 21.439059 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199707 4.621089 21.374629 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197816 3.124693 24.828107 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000835 4.645674 24.764190 ( 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 0.000745 6.218725 21.435851 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199736 7.815851 21.374845 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000675 7.787398 24.765045 ( 0.0000, 0.0000, 0.0000) 70 O 3.105513 2.992939 26.517584 ( 0.0000, 0.0000, 0.0000) 71 O 3.106726 0.117119 26.516296 ( 0.0000, 0.0000, 0.0000) 72 O 1.964635 1.556022 24.543184 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197771 6.218818 24.401047 ( 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 07:14:53 -2.51 +inf -531.205067 3 1 iter: 2 07:15:55 -2.32 -2.55 -542.610101 3 1 iter: 3 07:16:56 -2.40 -1.60 -531.337601 2 1 iter: 4 07:17:58 -3.10 -2.46 -531.168447 3 1 iter: 5 07:19:00 -3.94 -2.95 -531.162042 3 1 iter: 6 07:20:01 -4.31 -3.13 -531.144140 3 1 iter: 7 07:21:02 -4.67 -3.53 -531.139833 2 1 iter: 8 07:22:04 -5.17 -3.61 -531.147027 2 1 iter: 9 07:23:05 -5.15 -3.43 -531.138556 2 1 iter: 10 07:24:06 -5.48 -3.47 -531.139910 2 1 iter: 11 07:25:08 -5.77 -3.85 -531.139976 2 1 iter: 12 07:26:10 -5.82 -4.02 -531.138849 2 1 iter: 13 07:27:11 -6.03 -3.90 -531.140740 2 1 iter: 14 07:28:13 -6.63 -4.17 -531.140124 2 1 iter: 15 07:29:15 -6.90 -4.39 -531.140436 2 1 iter: 16 07:30:17 -7.28 -4.43 -531.140384 2 1 iter: 17 07:31:19 -7.05 -4.35 -531.140226 2 1 iter: 18 07:32:21 -7.11 -4.49 -531.139561 2 1 iter: 19 07:33:23 -7.48 -4.25 -531.140451 2 1 Converged after 19 iterations. Dipole moment: (-62.168262, -49.763562, -0.261598) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.091530 Potential: -575.376215 External: +0.000000 XC: -389.723269 Entropy (-ST): -1.855913 Local: +23.795460 -------------------------- Free energy: -532.068407 Extrapolated: -531.140451 Dipole-layer corrected work functions: 5.683170, 6.476835 eV Fermi level: -6.08000 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13296 0.41959 0 339 -6.10694 0.37795 0 340 -6.03854 0.26520 0 341 -6.01504 0.22872 1 338 -6.14188 0.43330 1 339 -6.09385 0.35637 1 340 -6.07504 0.32506 1 341 -6.05291 0.28845 Gap: 0.019 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 -0.00025 0.00318 -0.33360 1 O 0.00040 -0.01231 0.50133 2 O -0.45113 -0.00005 -0.65945 3 O 0.45050 -0.00003 -0.65990 4 O -0.00004 0.07696 -0.07908 5 O 0.02275 0.06817 0.46914 6 O 0.00668 0.00067 -0.06369 7 O -0.00849 0.00037 -0.06451 8 O -0.00103 0.04562 0.04739 9 O -0.01714 -0.00330 0.05724 10 O 0.06106 0.00123 -0.00863 11 O -0.02226 -0.00142 -0.00098 12 O -0.01116 0.05103 -0.04684 13 O -0.03655 -0.00123 0.05087 14 O -0.00033 -0.00199 -0.33417 15 O 0.00051 0.01180 0.50133 16 O -0.45228 0.00177 -0.66429 17 O 0.45192 0.00159 -0.66411 18 O 0.00225 -0.06744 -0.07790 19 O 0.02323 -0.06029 0.46647 20 O -0.02898 -0.01225 -0.02569 21 O 0.02557 -0.01491 -0.02780 22 O -0.00433 -0.05671 0.04240 23 O -0.01455 0.00183 0.05666 24 O -0.02512 0.01558 0.06525 25 O 0.03451 -0.01787 0.08847 26 O -0.01464 -0.05200 -0.02950 27 O -0.07003 0.07108 -0.04141 28 O 0.13008 0.05230 0.04472 29 O -0.00043 0.00039 -0.32978 30 O -0.00026 -0.00037 0.39826 31 O -0.45234 -0.00166 -0.66431 32 O 0.45193 -0.00148 -0.66414 33 O 0.03789 0.00221 0.01147 34 O 0.02715 0.00249 0.38061 35 O -0.02837 0.01270 -0.02703 36 O 0.02511 0.01556 -0.02858 37 O -0.00604 0.00308 -0.07870 38 O 0.01612 0.00397 0.01044 39 O -0.02547 -0.01121 0.06387 40 O 0.03346 0.02290 0.09553 41 O -0.03577 0.00019 0.00018 42 O -0.06294 -0.08584 -0.04370 43 O 0.12542 -0.03754 0.05091 44 O 0.00089 0.00215 1.41622 45 O 0.00086 -0.00233 1.41587 46 O -0.00121 -0.00004 1.41560 47 Ru 0.00036 -0.00267 1.63458 48 Ru -0.00125 0.00057 -2.40811 49 Ru 0.00032 0.09174 0.09553 50 Ru -0.00210 -0.00287 -0.27280 51 Ru -0.00070 0.00785 -0.00123 52 Ru -0.03725 0.00059 -0.00220 53 Ru -0.06609 0.07708 -0.03021 54 Ru -0.06903 0.02388 0.02078 55 Ru 0.00035 0.00266 1.63458 56 Ru 0.00054 0.00174 -2.36581 57 Ru -0.00002 -0.09112 0.09927 58 Ru -0.00161 0.02322 -0.29164 59 Ru -0.00026 -0.00757 0.00283 60 Ru 0.00135 0.03301 0.02399 61 Ru -0.05360 -0.07576 -0.02197 62 Ru -0.02440 -0.00143 -0.06036 63 Ru 0.00032 0.00001 1.64504 64 Ru 0.00063 -0.00214 -2.36645 65 Ru -0.00156 0.00258 0.09250 66 Ru -0.00203 -0.02292 -0.29000 67 Ru -0.01224 0.00175 0.01780 68 Ru -0.00047 -0.03517 0.01819 69 Ru -0.02383 0.00321 -0.07451 70 O 0.09984 0.04226 0.10629 71 O 0.09771 -0.02703 0.10381 72 O 0.01162 -0.00076 -0.05500 73 Ti 0.00695 -0.00498 0.19808 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO 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 3.196800 0.023289 20.164974 ( 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 -0.010515 -0.059256 23.393239 ( 0.0000, 0.0000, 0.0000) 9 O 3.213809 -0.016288 22.728988 ( 0.0000, 0.0000, 0.0000) 10 O 1.240351 1.555269 21.459653 ( 0.0000, 0.0000, 0.0000) 11 O 5.162171 1.556004 21.443511 ( 0.0000, 0.0000, 0.0000) 12 O 0.019553 0.012075 25.839826 ( 0.0000, 0.0000, 0.0000) 13 O 4.431580 1.556740 24.606020 ( 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 3.196534 3.086285 20.165607 ( 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 -0.010285 3.168219 23.392134 ( 0.0000, 0.0000, 0.0000) 23 O 3.213836 3.126793 22.726757 ( 0.0000, 0.0000, 0.0000) 24 O 1.252112 4.669545 21.402254 ( 0.0000, 0.0000, 0.0000) 25 O 5.149030 4.666279 21.387374 ( 0.0000, 0.0000, 0.0000) 26 O 0.020045 3.098421 25.847542 ( 0.0000, 0.0000, 0.0000) 27 O 4.409467 4.712697 24.767288 ( 0.0000, 0.0000, 0.0000) 28 O 1.978058 4.724005 24.703156 ( 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 3.194015 6.218222 20.153153 ( 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 -0.014439 6.221102 23.408938 ( 0.0000, 0.0000, 0.0000) 38 O 3.214257 6.218497 22.603161 ( 0.0000, 0.0000, 0.0000) 39 O 1.252308 7.768748 21.401731 ( 0.0000, 0.0000, 0.0000) 40 O 5.148432 7.770350 21.385948 ( 0.0000, 0.0000, 0.0000) 41 O 0.014325 6.216865 25.841854 ( 0.0000, 0.0000, 0.0000) 42 O 4.409196 7.724623 24.768822 ( 0.0000, 0.0000, 0.0000) 43 O 1.977857 7.710643 24.703740 ( 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 0.002273 -0.005588 21.441736 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202035 1.554853 21.462240 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195353 -0.011646 24.829684 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006376 1.556713 24.691431 ( 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 0.002490 3.116274 21.440876 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200203 4.621772 21.378470 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195013 3.122362 24.831193 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003015 4.646939 24.763457 ( 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 0.001058 6.218909 21.434937 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200118 7.815369 21.378648 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.003442 7.786023 24.764136 ( 0.0000, 0.0000, 0.0000) 70 O 3.116359 2.998482 26.522627 ( 0.0000, 0.0000, 0.0000) 71 O 3.117848 0.112071 26.520867 ( 0.0000, 0.0000, 0.0000) 72 O 1.962869 1.555480 24.551259 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195381 6.219277 24.407646 ( 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 07:35:37 -2.56 +inf -531.209361 3 1 iter: 2 07:36:38 -2.32 -2.53 -542.993796 3 1 iter: 3 07:37:40 -2.38 -1.60 -531.395044 2 1 iter: 4 07:38:42 -3.08 -2.40 -531.179783 3 1 iter: 5 07:39:43 -3.91 -2.90 -531.173502 3 1 iter: 6 07:40:45 -4.31 -3.03 -531.152484 3 1 iter: 7 07:41:46 -4.56 -3.35 -531.142937 2 1 iter: 8 07:42:48 -5.18 -3.61 -531.150630 2 1 iter: 9 07:43:49 -5.16 -3.39 -531.142411 2 1 iter: 10 07:44:51 -5.66 -3.69 -531.142988 2 1 iter: 11 07:45:52 -5.75 -3.77 -531.143476 2 1 iter: 12 07:46:54 -5.64 -3.89 -531.141194 2 1 iter: 13 07:47:55 -5.83 -3.86 -531.143387 2 1 iter: 14 07:48:57 -6.39 -4.22 -531.143438 2 1 iter: 15 07:49:58 -6.84 -4.26 -531.142664 2 1 iter: 16 07:51:00 -7.11 -4.24 -531.143426 2 1 iter: 17 07:52:01 -7.12 -4.31 -531.143153 2 1 iter: 18 07:53:02 -7.32 -4.44 -531.142527 2 1 iter: 19 07:54:04 -7.62 -4.39 -531.143001 2 1 Converged after 19 iterations. Dipole moment: (-61.317761, -49.852435, -0.262030) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.351289 Potential: -574.770428 External: +0.000000 XC: -389.582484 Entropy (-ST): -1.862356 Local: +23.789800 -------------------------- Free energy: -532.074179 Extrapolated: -531.143001 Dipole-layer corrected work functions: 5.683341, 6.478316 eV Fermi level: -6.08083 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13125 0.41563 0 339 -6.10681 0.37639 0 340 -6.04079 0.26747 0 341 -6.01480 0.22712 1 338 -6.14061 0.43011 1 339 -6.09486 0.35668 1 340 -6.07677 0.32656 1 341 -6.05409 0.28903 Gap: 0.018 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 -0.00010 0.00416 -0.33332 1 O 0.00066 -0.01233 0.50354 2 O -0.45158 -0.00006 -0.65941 3 O 0.45087 -0.00005 -0.65965 4 O 0.00347 0.10804 -0.07925 5 O 0.02794 0.06654 0.48713 6 O 0.00278 0.00081 -0.05966 7 O -0.00540 0.00048 -0.06045 8 O -0.00305 0.03214 0.02970 9 O 0.01124 -0.05282 0.05225 10 O 0.06972 -0.00087 -0.02335 11 O -0.05902 -0.00367 -0.02285 12 O -0.00790 0.06749 -0.06067 13 O 0.01447 -0.00535 0.03147 14 O -0.00021 -0.00281 -0.33398 15 O 0.00079 0.01180 0.50354 16 O -0.45274 0.00160 -0.66400 17 O 0.45229 0.00152 -0.66373 18 O 0.00540 -0.09943 -0.08049 19 O 0.02904 -0.05794 0.48487 20 O -0.02995 -0.00990 -0.02616 21 O 0.02721 -0.01140 -0.02658 22 O -0.00060 -0.03847 0.02407 23 O 0.00826 0.05009 0.06377 24 O -0.03821 0.00273 0.04850 25 O 0.03214 0.01169 0.06085 26 O -0.02689 -0.06246 -0.02421 27 O 0.03239 0.04158 -0.03641 28 O 0.05795 0.01569 0.05879 29 O 0.00002 0.00046 -0.33037 30 O 0.00000 -0.00037 0.40443 31 O -0.45278 -0.00149 -0.66402 32 O 0.45231 -0.00138 -0.66377 33 O 0.03899 0.00010 -0.02916 34 O 0.02601 0.00308 0.38367 35 O -0.02924 0.01048 -0.02771 36 O 0.02662 0.01215 -0.02756 37 O -0.02205 0.00271 -0.01800 38 O 0.01218 0.00393 0.16911 39 O -0.03710 -0.00171 0.04781 40 O 0.03260 -0.00100 0.07002 41 O -0.05038 0.00255 -0.01472 42 O 0.02945 -0.06051 -0.03784 43 O 0.06655 0.00123 0.06806 44 O 0.00062 0.00151 1.41292 45 O 0.00061 -0.00175 1.41248 46 O -0.00082 -0.00010 1.41255 47 Ru 0.00048 -0.00213 1.63670 48 Ru -0.00106 0.00063 -2.41001 49 Ru -0.00041 0.08720 0.10897 50 Ru -0.00314 -0.00281 -0.26922 51 Ru -0.00158 0.01613 0.00593 52 Ru -0.01989 0.00069 -0.03422 53 Ru -0.06653 0.02558 -0.00465 54 Ru -0.04707 0.02544 -0.01848 55 Ru 0.00048 0.00215 1.63666 56 Ru 0.00045 0.00044 -2.36610 57 Ru -0.00087 -0.08634 0.11394 58 Ru -0.00341 0.01857 -0.29135 59 Ru 0.00148 -0.01593 0.00728 60 Ru 0.00611 0.00447 0.00655 61 Ru -0.06267 -0.01729 0.01318 62 Ru 0.00218 -0.00878 -0.04809 63 Ru 0.00046 0.00000 1.64709 64 Ru 0.00055 -0.00090 -2.36681 65 Ru -0.00260 0.00308 0.13262 66 Ru -0.00383 -0.01868 -0.28990 67 Ru -0.01531 0.00093 0.02769 68 Ru 0.00590 -0.00352 0.00005 69 Ru 0.00553 0.00735 -0.05803 70 O 0.04424 0.01919 0.10716 71 O 0.04332 -0.01187 0.12063 72 O -0.02556 0.00934 -0.02567 73 Ti 0.00930 -0.01270 0.01629 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO 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 3.196751 0.024401 20.163765 ( 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 -0.010424 -0.057356 23.394596 ( 0.0000, 0.0000, 0.0000) 9 O 3.212754 -0.015876 22.730649 ( 0.0000, 0.0000, 0.0000) 10 O 1.241671 1.555274 21.459800 ( 0.0000, 0.0000, 0.0000) 11 O 5.161584 1.555986 21.443618 ( 0.0000, 0.0000, 0.0000) 12 O 0.019156 0.012444 25.838741 ( 0.0000, 0.0000, 0.0000) 13 O 4.430636 1.556713 24.607114 ( 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 3.196526 3.085387 20.164422 ( 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 -0.010297 3.166079 23.393355 ( 0.0000, 0.0000, 0.0000) 23 O 3.212876 3.126368 22.728562 ( 0.0000, 0.0000, 0.0000) 24 O 1.251556 4.669884 21.404276 ( 0.0000, 0.0000, 0.0000) 25 O 5.149813 4.665721 21.389710 ( 0.0000, 0.0000, 0.0000) 26 O 0.019265 3.098221 25.847383 ( 0.0000, 0.0000, 0.0000) 27 O 4.408447 4.713593 24.765160 ( 0.0000, 0.0000, 0.0000) 28 O 1.979290 4.724162 24.703803 ( 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 3.195141 6.218267 20.154018 ( 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 -0.014655 6.221242 23.407348 ( 0.0000, 0.0000, 0.0000) 38 O 3.214667 6.218616 22.606368 ( 0.0000, 0.0000, 0.0000) 39 O 1.251771 7.768555 21.403717 ( 0.0000, 0.0000, 0.0000) 40 O 5.149150 7.771080 21.388444 ( 0.0000, 0.0000, 0.0000) 41 O 0.013541 6.216874 25.841798 ( 0.0000, 0.0000, 0.0000) 42 O 4.408233 7.723405 24.766654 ( 0.0000, 0.0000, 0.0000) 43 O 1.978994 7.710783 24.704520 ( 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 0.002518 -0.005138 21.442221 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201534 1.554868 21.462284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193561 -0.010263 24.830309 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004016 1.557239 24.692961 ( 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 0.002763 3.115872 21.441422 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200366 4.622333 21.380037 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193470 3.120933 24.832120 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003949 4.647355 24.761905 ( 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 0.000824 6.218975 21.435107 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200239 7.814858 21.380072 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.004379 7.785583 24.762318 ( 0.0000, 0.0000, 0.0000) 70 O 3.118949 2.999335 26.524906 ( 0.0000, 0.0000, 0.0000) 71 O 3.120494 0.111481 26.523211 ( 0.0000, 0.0000, 0.0000) 72 O 1.962204 1.555727 24.553986 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195121 6.219176 24.412720 ( 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 07:56:19 -3.21 +inf -531.372157 3 1 iter: 2 07:57:21 -2.21 -2.46 -555.843451 3 1 iter: 3 07:58:23 -2.39 -1.45 -531.195064 4 1 iter: 4 07:59:24 -3.11 -2.72 -531.157657 3 1 iter: 5 08:00:25 -3.70 -3.05 -531.142051 3 1 iter: 6 08:01:27 -4.23 -3.25 -531.142442 3 1 iter: 7 08:02:28 -4.49 -3.30 -531.142747 2 1 iter: 8 08:03:30 -4.41 -3.61 -531.180935 2 1 iter: 9 08:04:32 -5.06 -2.95 -531.145193 2 1 iter: 10 08:05:33 -5.72 -3.93 -531.148104 2 1 iter: 11 08:06:35 -5.79 -3.74 -531.145115 2 1 iter: 12 08:07:36 -5.76 -3.85 -531.145267 2 1 iter: 13 08:08:38 -6.12 -4.31 -531.145288 2 1 iter: 14 08:09:40 -6.51 -4.47 -531.145646 2 1 iter: 15 08:10:41 -6.69 -4.38 -531.144288 2 1 iter: 16 08:11:43 -7.00 -4.10 -531.144997 2 1 iter: 17 08:12:44 -7.04 -4.48 -531.145343 2 1 iter: 18 08:13:46 -7.58 -4.63 -531.145207 2 1 Converged after 18 iterations. Dipole moment: (-61.047516, -50.267217, -0.263291) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.073525 Potential: -574.555370 External: +0.000000 XC: -389.520851 Entropy (-ST): -1.864955 Local: +23.789967 -------------------------- Free energy: -532.077684 Extrapolated: -531.145207 Dipole-layer corrected work functions: 5.683334, 6.482138 eV Fermi level: -6.08274 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13263 0.41480 0 339 -6.10769 0.37472 0 340 -6.04336 0.26854 0 341 -6.01628 0.22648 1 338 -6.14032 0.42674 1 339 -6.09682 0.35677 1 340 -6.07889 0.32692 1 341 -6.05652 0.28989 Gap: 0.018 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 -0.00004 0.00447 -0.33409 1 O 0.00055 -0.01195 0.50258 2 O -0.45204 -0.00006 -0.65989 3 O 0.45132 -0.00006 -0.66007 4 O 0.00315 0.06968 -0.04087 5 O 0.02830 0.06527 0.48890 6 O 0.00478 0.00084 -0.06591 7 O -0.00744 0.00063 -0.06661 8 O -0.00648 0.02578 0.00674 9 O 0.01012 -0.04323 0.03192 10 O 0.05259 -0.00119 -0.01890 11 O -0.04294 -0.00286 -0.02110 12 O -0.01456 0.04455 -0.05770 13 O 0.00134 -0.00171 0.02365 14 O -0.00016 -0.00305 -0.33475 15 O 0.00066 0.01147 0.50275 16 O -0.45308 0.00176 -0.66424 17 O 0.45264 0.00166 -0.66399 18 O 0.00479 -0.06283 -0.04055 19 O 0.02972 -0.05665 0.48700 20 O -0.02961 -0.00982 -0.02658 21 O 0.02736 -0.01036 -0.02568 22 O -0.00414 -0.02955 0.00226 23 O 0.00838 0.04128 0.04362 24 O -0.02837 0.00184 0.04540 25 O 0.02141 0.01020 0.04852 26 O -0.03443 -0.03340 -0.01318 27 O 0.05257 0.01700 -0.02811 28 O -0.00222 -0.00142 0.06813 29 O 0.00029 0.00049 -0.33190 30 O -0.00031 -0.00039 0.40735 31 O -0.45312 -0.00164 -0.66427 32 O 0.45266 -0.00153 -0.66404 33 O 0.03055 0.00006 -0.00512 34 O 0.02387 0.00363 0.38983 35 O -0.02894 0.01054 -0.02790 36 O 0.02680 0.01119 -0.02662 37 O -0.01840 0.00434 0.00526 38 O 0.01184 0.00454 0.12879 39 O -0.02909 -0.00059 0.04457 40 O 0.02001 0.00059 0.05260 41 O -0.04530 0.00216 -0.01756 42 O 0.04539 -0.03146 -0.02787 43 O 0.00772 0.01368 0.07564 44 O 0.00046 0.00078 1.41584 45 O 0.00046 -0.00105 1.41539 46 O -0.00077 -0.00015 1.41450 47 Ru 0.00050 -0.00215 1.63656 48 Ru -0.00081 0.00063 -2.41069 49 Ru -0.00015 0.08646 0.10073 50 Ru -0.00371 -0.00257 -0.27017 51 Ru -0.00410 0.02413 0.01304 52 Ru -0.00395 0.00289 -0.01262 53 Ru -0.02968 -0.01681 0.04300 54 Ru -0.02426 0.01887 -0.04220 55 Ru 0.00050 0.00221 1.63649 56 Ru 0.00057 0.00096 -2.36781 57 Ru -0.00065 -0.08509 0.10597 58 Ru -0.00384 0.01688 -0.29199 59 Ru -0.00286 -0.02373 0.01124 60 Ru 0.00505 -0.01579 -0.00379 61 Ru -0.02878 0.02641 0.04657 62 Ru 0.02120 -0.01260 -0.01467 63 Ru 0.00046 -0.00003 1.64659 64 Ru 0.00068 -0.00144 -2.36846 65 Ru -0.00125 0.00305 0.13373 66 Ru -0.00419 -0.01724 -0.29061 67 Ru -0.00425 0.00019 0.02542 68 Ru 0.00569 0.01648 -0.00908 69 Ru 0.02500 0.00770 -0.02142 70 O 0.05530 0.02971 0.08126 71 O 0.05494 -0.02479 0.08344 72 O -0.03426 0.00659 0.00109 73 Ti 0.01535 -0.01140 -0.03643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196772 0.029134 20.160818 ( 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 -0.015254 -0.053534 23.403125 ( 0.0000, 0.0000, 0.0000) 9 O 3.208664 -0.014866 22.740035 ( 0.0000, 0.0000, 0.0000) 10 O 1.247063 1.555404 21.470269 ( 0.0000, 0.0000, 0.0000) 11 O 5.161862 1.556258 21.447486 ( 0.0000, 0.0000, 0.0000) 12 O 0.010263 0.012348 25.841219 ( 0.0000, 0.0000, 0.0000) 13 O 4.422101 1.556672 24.610771 ( 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 3.196627 3.081588 20.161718 ( 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 -0.015466 3.161317 23.401417 ( 0.0000, 0.0000, 0.0000) 23 O 3.209201 3.125466 22.738288 ( 0.0000, 0.0000, 0.0000) 24 O 1.251402 4.671526 21.412712 ( 0.0000, 0.0000, 0.0000) 25 O 5.153372 4.663922 21.394847 ( 0.0000, 0.0000, 0.0000) 26 O 0.008610 3.099253 25.854597 ( 0.0000, 0.0000, 0.0000) 27 O 4.400485 4.720834 24.762936 ( 0.0000, 0.0000, 0.0000) 28 O 1.977020 4.721646 24.707231 ( 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 3.198873 6.218543 20.158158 ( 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 -0.017916 6.222244 23.405582 ( 0.0000, 0.0000, 0.0000) 38 O 3.218005 6.219279 22.613037 ( 0.0000, 0.0000, 0.0000) 39 O 1.251668 7.768063 21.411916 ( 0.0000, 0.0000, 0.0000) 40 O 5.152257 7.773786 21.393788 ( 0.0000, 0.0000, 0.0000) 41 O 0.011785 6.216740 25.845862 ( 0.0000, 0.0000, 0.0000) 42 O 4.400373 7.715106 24.764433 ( 0.0000, 0.0000, 0.0000) 43 O 1.976309 7.714005 24.708368 ( 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 0.004539 -0.003595 21.447508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202584 1.555040 21.466520 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.183530 -0.007596 24.840661 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010484 1.559175 24.703122 ( 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 0.004929 3.114826 21.446859 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202342 4.622048 21.384410 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.184238 3.118098 24.843440 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.012201 4.648467 24.762644 ( 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 0.001433 6.219433 21.436533 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202073 7.815697 21.383940 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.012700 7.783873 24.762198 ( 0.0000, 0.0000, 0.0000) 70 O 3.148401 3.014955 26.543012 ( 0.0000, 0.0000, 0.0000) 71 O 3.151313 0.096475 26.541279 ( 0.0000, 0.0000, 0.0000) 72 O 1.955074 1.556191 24.583790 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190208 6.218971 24.422817 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:15:58 -1.78 +inf -531.286705 3 1 iter: 2 08:17:00 -1.99 -2.41 -548.814975 4 1 iter: 3 08:18:02 -2.08 -1.52 -532.354660 3 1 iter: 4 08:19:04 -2.84 -2.02 -531.216950 3 1 iter: 5 08:20:05 -3.53 -2.69 -531.219834 3 1 iter: 6 08:21:07 -3.98 -2.76 -531.180352 3 1 iter: 7 08:22:08 -4.36 -2.89 -531.153547 2 1 iter: 8 08:23:10 -4.63 -3.20 -531.147427 2 1 iter: 9 08:24:11 -4.78 -3.32 -531.163423 3 1 iter: 10 08:25:12 -4.51 -3.04 -531.139389 2 1 iter: 11 08:26:14 -4.95 -3.07 -531.143084 3 1 iter: 12 08:27:15 -5.15 -3.24 -531.138874 3 1 iter: 13 08:28:16 -5.05 -3.38 -531.145382 2 1 iter: 14 08:29:18 -5.19 -3.61 -531.139654 2 1 iter: 15 08:30:19 -5.54 -3.44 -531.142117 2 1 iter: 16 08:31:21 -5.99 -3.90 -531.142498 2 1 iter: 17 08:32:23 -6.11 -4.02 -531.142360 2 1 iter: 18 08:33:24 -6.35 -3.71 -531.141402 2 1 iter: 19 08:34:25 -6.50 -3.87 -531.143284 2 1 iter: 20 08:35:27 -6.73 -4.24 -531.143399 1 1 iter: 21 08:36:28 -6.67 -4.33 -531.142847 2 1 iter: 22 08:37:30 -6.70 -4.27 -531.144054 2 1 iter: 23 08:38:31 -7.19 -4.28 -531.143566 2 1 iter: 24 08:39:33 -7.28 -4.58 -531.142944 2 1 iter: 25 08:40:34 -7.62 -4.59 -531.143068 2 1 Converged after 25 iterations. Dipole moment: (-58.078008, -50.808721, -0.269936) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.185995 Potential: -572.187830 External: +0.000000 XC: -388.999298 Entropy (-ST): -1.875033 Local: +23.795582 -------------------------- Free energy: -532.080585 Extrapolated: -531.143068 Dipole-layer corrected work functions: 5.683780, 6.502741 eV Fermi level: -6.09326 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14156 0.41230 0 339 -6.11607 0.37118 0 340 -6.05590 0.27177 0 341 -6.02372 0.22188 1 338 -6.14747 0.42153 1 339 -6.10787 0.35763 1 340 -6.09055 0.32882 1 341 -6.06727 0.29027 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, 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 0.00011 0.00636 -0.33320 1 O 0.00037 -0.01249 0.50531 2 O -0.45094 -0.00008 -0.66136 3 O 0.45011 -0.00011 -0.66120 4 O 0.00079 -0.01795 0.05605 5 O 0.03926 0.07051 0.53607 6 O 0.00907 0.00126 -0.07529 7 O -0.01184 0.00107 -0.07430 8 O 0.00721 0.01480 -0.06526 9 O -0.01152 -0.05793 -0.02710 10 O 0.00438 -0.00988 -0.08219 11 O -0.04107 -0.00336 -0.04264 12 O -0.03465 -0.01967 -0.05523 13 O -0.04470 0.00531 0.00598 14 O -0.00008 -0.00455 -0.33393 15 O 0.00050 0.01190 0.50586 16 O -0.45183 0.00165 -0.66481 17 O 0.45116 0.00186 -0.66457 18 O 0.00134 0.01194 0.05798 19 O 0.04155 -0.06030 0.53620 20 O -0.02888 -0.00883 -0.02630 21 O 0.02891 -0.00750 -0.02193 22 O 0.01284 -0.00387 -0.07153 23 O -0.01121 0.06081 -0.02531 24 O -0.02183 -0.02505 0.00752 25 O 0.00062 0.02023 0.03854 26 O -0.02587 0.04817 -0.01344 27 O 0.12657 -0.07565 -0.00849 28 O -0.15293 -0.06134 0.09447 29 O 0.00104 0.00070 -0.33183 30 O -0.00031 -0.00032 0.41635 31 O -0.45187 -0.00151 -0.66485 32 O 0.45121 -0.00167 -0.66459 33 O -0.00981 -0.00357 -0.03094 34 O 0.02595 0.00542 0.41136 35 O -0.02827 0.01004 -0.02750 36 O 0.02836 0.00875 -0.02271 37 O -0.00697 0.00696 0.07300 38 O -0.02337 0.00368 0.02037 39 O -0.02630 0.01536 0.00882 40 O 0.00491 -0.00788 0.03295 41 O -0.05121 0.00568 -0.01902 42 O 0.11064 0.06955 -0.00783 43 O -0.13126 0.06145 0.09684 44 O -0.00058 -0.00014 1.41592 45 O -0.00052 -0.00039 1.41551 46 O 0.00007 -0.00024 1.41146 47 Ru 0.00090 -0.00174 1.63634 48 Ru 0.00073 0.00059 -2.41382 49 Ru 0.00038 0.10257 0.09680 50 Ru -0.00825 -0.00244 -0.25299 51 Ru -0.00568 0.03049 0.02815 52 Ru 0.03977 0.00651 0.00804 53 Ru 0.05361 -0.11567 0.22207 54 Ru 0.02223 0.01089 -0.06084 55 Ru 0.00088 0.00186 1.63611 56 Ru 0.00086 0.00179 -2.36853 57 Ru 0.00001 -0.09902 0.10496 58 Ru -0.00901 0.00963 -0.28302 59 Ru -0.00481 -0.02966 0.01428 60 Ru 0.01004 -0.05564 0.02914 61 Ru 0.04560 0.12262 0.19208 62 Ru 0.05261 -0.01354 0.02637 63 Ru 0.00074 -0.00003 1.64519 64 Ru 0.00101 -0.00223 -2.36915 65 Ru 0.00155 0.00331 0.16538 66 Ru -0.00904 -0.01097 -0.28226 67 Ru 0.00390 0.00105 0.04266 68 Ru 0.01127 0.06081 0.02859 69 Ru 0.06102 -0.00116 0.02702 70 O 0.01122 0.04395 -0.15431 71 O 0.02578 -0.02544 -0.18035 72 O -0.03946 0.00516 -0.05525 73 Ti 0.05188 -0.00699 -0.14216 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196795 0.028561 20.161121 ( 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 -0.013835 -0.054735 23.399694 ( 0.0000, 0.0000, 0.0000) 9 O 3.210193 -0.016538 22.736987 ( 0.0000, 0.0000, 0.0000) 10 O 1.245966 1.555260 21.465052 ( 0.0000, 0.0000, 0.0000) 11 O 5.160683 1.556068 21.445321 ( 0.0000, 0.0000, 0.0000) 12 O 0.012424 0.013103 25.838742 ( 0.0000, 0.0000, 0.0000) 13 O 4.424542 1.556738 24.610383 ( 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 3.196666 3.081904 20.161952 ( 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 -0.013887 3.162829 23.398001 ( 0.0000, 0.0000, 0.0000) 23 O 3.210595 3.127087 22.735345 ( 0.0000, 0.0000, 0.0000) 24 O 1.250732 4.670933 21.410731 ( 0.0000, 0.0000, 0.0000) 25 O 5.152574 4.664792 21.394609 ( 0.0000, 0.0000, 0.0000) 26 O 0.011177 3.098614 25.851398 ( 0.0000, 0.0000, 0.0000) 27 O 4.404364 4.718340 24.764175 ( 0.0000, 0.0000, 0.0000) 28 O 1.977693 4.722888 24.708818 ( 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 3.198117 6.218426 20.156206 ( 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 -0.017043 6.222021 23.406384 ( 0.0000, 0.0000, 0.0000) 38 O 3.216968 6.219152 22.610347 ( 0.0000, 0.0000, 0.0000) 39 O 1.250937 7.768179 21.410016 ( 0.0000, 0.0000, 0.0000) 40 O 5.151632 7.772850 21.393558 ( 0.0000, 0.0000, 0.0000) 41 O 0.011197 6.216888 25.843728 ( 0.0000, 0.0000, 0.0000) 42 O 4.404085 7.717681 24.765642 ( 0.0000, 0.0000, 0.0000) 43 O 1.977337 7.712772 24.709906 ( 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 0.003669 -0.003594 21.445829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202161 1.555065 21.464854 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186792 -0.009215 24.839173 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005813 1.558989 24.697827 ( 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 0.004029 3.114651 21.445007 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201806 4.621371 21.382654 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187273 3.119895 24.841463 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008542 4.647711 24.762071 ( 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 0.001052 6.219288 21.436880 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201591 7.816216 21.382258 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.008906 7.784696 24.761753 ( 0.0000, 0.0000, 0.0000) 70 O 3.139256 3.010705 26.537098 ( 0.0000, 0.0000, 0.0000) 71 O 3.141711 0.100869 26.535215 ( 0.0000, 0.0000, 0.0000) 72 O 1.957136 1.555955 24.570000 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.193106 6.218822 24.417131 ( 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 08:42:48 -2.61 +inf -532.568116 3 1 iter: 2 08:43:50 -1.41 -2.07 -634.851127 37 1 iter: 3 08:44:51 -1.64 -1.18 -531.360804 37 1 iter: 4 08:45:53 -2.45 -2.46 -531.184739 3 1 iter: 5 08:46:54 -3.00 -2.91 -531.160400 3 1 iter: 6 08:47:55 -3.51 -2.97 -531.162829 3 1 iter: 7 08:48:57 -3.95 -3.27 -531.148339 3 1 iter: 8 08:49:58 -4.12 -3.25 -531.147340 2 1 iter: 9 08:51:00 -4.29 -3.45 -531.147901 3 1 iter: 10 08:52:01 -4.49 -3.54 -531.148033 2 1 iter: 11 08:53:02 -4.73 -3.54 -531.159793 2 1 iter: 12 08:54:04 -5.00 -3.25 -531.147934 2 1 iter: 13 08:55:05 -5.18 -3.81 -531.150396 2 1 iter: 14 08:56:07 -5.57 -3.98 -531.147357 2 1 iter: 15 08:57:08 -5.73 -3.94 -531.151676 2 1 iter: 16 08:58:10 -6.03 -3.80 -531.149071 2 1 iter: 17 08:59:11 -6.35 -4.35 -531.149384 2 1 iter: 18 09:00:13 -6.67 -4.22 -531.149002 2 1 iter: 19 09:01:14 -6.89 -4.44 -531.148706 2 1 iter: 20 09:02:15 -7.01 -4.47 -531.148971 2 1 iter: 21 09:03:17 -7.01 -4.57 -531.149243 2 1 iter: 22 09:04:19 -7.43 -4.71 -531.148953 2 1 Converged after 22 iterations. Dipole moment: (-58.938432, -50.623187, -0.266646) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.492551 Potential: -573.256558 External: +0.000000 XC: -389.232367 Entropy (-ST): -1.870734 Local: +23.782786 -------------------------- Free energy: -532.084320 Extrapolated: -531.148953 Dipole-layer corrected work functions: 5.682650, 6.491630 eV Fermi level: -6.08714 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13647 0.41393 0 339 -6.11091 0.37276 0 340 -6.04834 0.26946 0 341 -6.01847 0.22317 1 338 -6.14257 0.42343 1 339 -6.10195 0.35796 1 340 -6.08394 0.32801 1 341 -6.06125 0.29041 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, 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 0.00015 0.00558 -0.33296 1 O 0.00040 -0.01250 0.50344 2 O -0.45137 -0.00003 -0.65968 3 O 0.45053 -0.00006 -0.65961 4 O 0.00168 0.00422 0.02918 5 O 0.03500 0.06819 0.51673 6 O 0.00858 0.00112 -0.07311 7 O -0.01133 0.00100 -0.07222 8 O 0.00025 0.01431 -0.03966 9 O -0.00244 -0.04072 -0.01304 10 O 0.01968 -0.00421 -0.03503 11 O -0.02178 -0.00259 -0.02554 12 O -0.02663 0.01111 -0.05304 13 O -0.02529 0.00526 0.00558 14 O -0.00002 -0.00396 -0.33372 15 O 0.00050 0.01195 0.50395 16 O -0.45229 0.00163 -0.66348 17 O 0.45167 0.00168 -0.66327 18 O 0.00221 -0.00602 0.03058 19 O 0.03698 -0.05890 0.51599 20 O -0.02936 -0.00956 -0.02498 21 O 0.02862 -0.00849 -0.02098 22 O 0.00548 -0.01274 -0.04559 23 O -0.00330 0.04197 -0.00842 24 O -0.01646 -0.01481 0.02231 25 O 0.00713 0.01416 0.03508 26 O -0.04107 0.01744 0.01402 27 O 0.07919 -0.02676 -0.02338 28 O -0.07837 -0.02932 0.07287 29 O 0.00086 0.00060 -0.33109 30 O -0.00061 -0.00036 0.41152 31 O -0.45233 -0.00152 -0.66351 32 O 0.45172 -0.00155 -0.66330 33 O -0.00198 -0.00130 -0.00387 34 O 0.02504 0.00496 0.40936 35 O -0.02876 0.01058 -0.02610 36 O 0.02809 0.00955 -0.02177 37 O -0.00876 0.00989 0.04816 38 O -0.00777 0.00381 0.03488 39 O -0.01974 0.00997 0.02313 40 O 0.00908 -0.00282 0.03031 41 O -0.04577 0.00327 -0.01194 42 O 0.06895 0.02244 -0.02065 43 O -0.06230 0.03260 0.07705 44 O -0.00024 0.00039 1.41979 45 O -0.00019 -0.00075 1.41937 46 O -0.00028 -0.00029 1.41613 47 Ru 0.00071 -0.00171 1.63788 48 Ru 0.00038 0.00064 -2.40832 49 Ru -0.00023 0.10117 0.09720 50 Ru -0.00637 -0.00255 -0.25731 51 Ru -0.00669 0.01991 0.01418 52 Ru 0.01867 0.00325 0.00691 53 Ru 0.03530 -0.06451 0.06466 54 Ru 0.00343 0.00988 -0.04013 55 Ru 0.00069 0.00188 1.63770 56 Ru 0.00091 0.00183 -2.36332 57 Ru -0.00056 -0.09798 0.10439 58 Ru -0.00685 0.01326 -0.28324 59 Ru -0.00656 -0.01933 0.00471 60 Ru 0.00426 -0.03159 0.01860 61 Ru 0.02892 0.06610 0.05799 62 Ru 0.03319 -0.00453 0.01285 63 Ru 0.00062 -0.00011 1.64717 64 Ru 0.00104 -0.00231 -2.36375 65 Ru 0.00173 0.00297 0.15229 66 Ru -0.00692 -0.01402 -0.28205 67 Ru 0.00415 0.00016 0.03415 68 Ru 0.00497 0.03553 0.01827 69 Ru 0.03817 -0.00408 0.01224 70 O -0.02260 0.01544 -0.02294 71 O -0.01246 0.00270 -0.02427 72 O -0.01998 0.00034 0.02025 73 Ti 0.04038 -0.00577 -0.06356 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196859 0.029136 20.160992 ( 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 -0.012620 -0.054734 23.396819 ( 0.0000, 0.0000, 0.0000) 9 O 3.211272 -0.018576 22.734968 ( 0.0000, 0.0000, 0.0000) 10 O 1.246187 1.555109 21.460356 ( 0.0000, 0.0000, 0.0000) 11 O 5.159087 1.555851 21.443141 ( 0.0000, 0.0000, 0.0000) 12 O 0.013802 0.014623 25.835135 ( 0.0000, 0.0000, 0.0000) 13 O 4.426066 1.556854 24.610589 ( 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 3.196774 3.081221 20.161795 ( 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 -0.012466 3.162948 23.394975 ( 0.0000, 0.0000, 0.0000) 23 O 3.211546 3.129073 22.733600 ( 0.0000, 0.0000, 0.0000) 24 O 1.249596 4.670365 21.410355 ( 0.0000, 0.0000, 0.0000) 25 O 5.152437 4.665582 21.395925 ( 0.0000, 0.0000, 0.0000) 26 O 0.012328 3.097731 25.848911 ( 0.0000, 0.0000, 0.0000) 27 O 4.408457 4.716605 24.763728 ( 0.0000, 0.0000, 0.0000) 28 O 1.978142 4.723801 24.711604 ( 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 3.197994 6.218338 20.154860 ( 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 -0.016623 6.222075 23.407154 ( 0.0000, 0.0000, 0.0000) 38 O 3.216245 6.219166 22.610428 ( 0.0000, 0.0000, 0.0000) 39 O 1.249704 7.768351 21.409702 ( 0.0000, 0.0000, 0.0000) 40 O 5.151630 7.772286 21.394878 ( 0.0000, 0.0000, 0.0000) 41 O 0.009480 6.217061 25.841730 ( 0.0000, 0.0000, 0.0000) 42 O 4.407903 7.719235 24.765221 ( 0.0000, 0.0000, 0.0000) 43 O 1.978326 7.712109 24.712818 ( 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 0.002842 -0.003075 21.444704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201716 1.555137 21.463485 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189320 -0.010780 24.838093 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002737 1.559260 24.693099 ( 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 0.003183 3.114006 21.443632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201430 4.620664 21.381855 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189602 3.121652 24.840127 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005196 4.647098 24.761035 ( 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 0.000691 6.219180 21.437864 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201258 7.816846 21.381440 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.005360 7.785241 24.760671 ( 0.0000, 0.0000, 0.0000) 70 O 3.131723 3.007368 26.533620 ( 0.0000, 0.0000, 0.0000) 71 O 3.133948 0.104723 26.531790 ( 0.0000, 0.0000, 0.0000) 72 O 1.958384 1.555873 24.560261 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196172 6.218510 24.413994 ( 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 09:06:33 -2.86 +inf -531.229407 3 1 iter: 2 09:07:34 -2.80 -2.78 -535.112366 4 1 iter: 3 09:08:36 -2.88 -1.76 -531.530139 3 1 iter: 4 09:09:38 -3.62 -2.33 -531.209033 3 1 iter: 5 09:10:40 -4.23 -2.88 -531.203874 2 1 iter: 6 09:11:41 -4.62 -2.90 -531.154958 3 1 iter: 7 09:12:43 -5.27 -3.43 -531.152849 2 1 iter: 8 09:13:44 -5.39 -3.46 -531.150786 2 1 iter: 9 09:14:45 -5.51 -3.60 -531.157336 2 1 iter: 10 09:15:47 -5.86 -3.46 -531.152510 2 1 iter: 11 09:16:48 -6.31 -3.84 -531.151408 2 1 iter: 12 09:17:50 -6.04 -3.85 -531.155374 2 1 iter: 13 09:18:51 -6.00 -3.73 -531.152417 2 1 iter: 14 09:19:53 -6.15 -4.11 -531.152863 2 1 iter: 15 09:20:54 -6.42 -4.09 -531.152499 2 1 iter: 16 09:21:56 -6.45 -4.28 -531.151006 2 1 iter: 17 09:22:57 -6.67 -3.91 -531.152624 2 1 iter: 18 09:23:58 -7.38 -4.22 -531.152080 2 1 iter: 19 09:25:00 -7.34 -4.65 -531.151677 2 1 iter: 20 09:26:02 -7.65 -4.62 -531.152316 2 1 Converged after 20 iterations. Dipole moment: (-59.485341, -50.661591, -0.264873) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +409.332981 Potential: -573.944903 External: +0.000000 XC: -389.385292 Entropy (-ST): -1.867303 Local: +23.778549 -------------------------- Free energy: -532.085968 Extrapolated: -531.152316 Dipole-layer corrected work functions: 5.682788, 6.486392 eV Fermi level: -6.08459 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13526 0.41602 0 339 -6.10853 0.37305 0 340 -6.04471 0.26773 0 341 -6.01654 0.22409 1 338 -6.14063 0.42437 1 339 -6.09917 0.35760 1 340 -6.08077 0.32696 1 341 -6.05892 0.29078 Gap: 0.018 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 0.00008 0.00473 -0.33300 1 O 0.00039 -0.01254 0.50323 2 O -0.45146 -0.00006 -0.65975 3 O 0.45065 -0.00008 -0.65986 4 O 0.00288 -0.00894 0.02524 5 O 0.03000 0.06507 0.50462 6 O 0.00942 0.00104 -0.07396 7 O -0.01180 0.00098 -0.07387 8 O -0.00089 0.01442 -0.02249 9 O -0.00055 -0.01227 0.00384 10 O 0.01062 -0.00043 -0.00266 11 O 0.00012 -0.00047 -0.00550 12 O -0.01673 0.01849 -0.04357 13 O -0.01686 0.00726 -0.00293 14 O -0.00007 -0.00337 -0.33369 15 O 0.00046 0.01189 0.50384 16 O -0.45241 0.00164 -0.66355 17 O 0.45183 0.00156 -0.66348 18 O 0.00338 0.00811 0.02601 19 O 0.03138 -0.05686 0.50310 20 O -0.02872 -0.01035 -0.02549 21 O 0.02790 -0.00917 -0.02224 22 O 0.00218 -0.01666 -0.02876 23 O -0.00301 0.01271 0.00819 24 O -0.00564 -0.00808 0.02403 25 O 0.00727 0.00885 0.02801 26 O -0.04244 0.00361 0.02144 27 O 0.01930 -0.01605 -0.02327 28 O -0.02308 -0.00307 0.05016 29 O 0.00051 0.00057 -0.33124 30 O -0.00117 -0.00023 0.40826 31 O -0.45248 -0.00150 -0.66355 32 O 0.45190 -0.00140 -0.66347 33 O -0.00219 0.00016 0.01740 34 O 0.02319 0.00446 0.41422 35 O -0.02818 0.01127 -0.02654 36 O 0.02742 0.01014 -0.02298 37 O -0.00038 0.01203 0.03143 38 O -0.00932 0.00314 0.00024 39 O -0.00807 0.00665 0.02465 40 O 0.00897 -0.00121 0.02361 41 O -0.03401 0.00203 -0.00369 42 O 0.01497 0.01461 -0.02022 43 O -0.01379 0.00441 0.05561 44 O 0.00002 0.00083 1.41904 45 O 0.00006 -0.00128 1.41874 46 O -0.00050 -0.00016 1.41548 47 Ru 0.00060 -0.00183 1.63725 48 Ru 0.00014 0.00052 -2.40979 49 Ru -0.00022 0.10219 0.09055 50 Ru -0.00514 -0.00285 -0.26416 51 Ru -0.00128 0.01035 0.00232 52 Ru 0.00893 0.00095 0.01926 53 Ru 0.02197 -0.01927 0.00543 54 Ru -0.00727 0.01612 -0.01112 55 Ru 0.00057 0.00190 1.63705 56 Ru 0.00104 0.00232 -2.36462 57 Ru -0.00043 -0.09914 0.09741 58 Ru -0.00544 0.01622 -0.28551 59 Ru -0.00221 -0.00826 -0.00396 60 Ru -0.00168 -0.00569 0.01084 61 Ru 0.01664 0.01516 0.00423 62 Ru 0.01366 -0.00536 0.01769 63 Ru 0.00050 -0.00002 1.64693 64 Ru 0.00114 -0.00269 -2.36512 65 Ru 0.00284 0.00268 0.14202 66 Ru -0.00551 -0.01619 -0.28386 67 Ru 0.00314 0.00104 0.02037 68 Ru -0.00217 0.00927 0.01033 69 Ru 0.01527 -0.00664 0.01550 70 O 0.01644 0.00587 0.06269 71 O 0.01600 -0.00094 0.07220 72 O 0.00717 0.00843 0.05057 73 Ti 0.02185 -0.00281 0.01186 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196905 0.030136 20.160859 ( 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 -0.013486 -0.053632 23.397204 ( 0.0000, 0.0000, 0.0000) 9 O 3.210461 -0.019515 22.736457 ( 0.0000, 0.0000, 0.0000) 10 O 1.247740 1.555025 21.460561 ( 0.0000, 0.0000, 0.0000) 11 O 5.158370 1.555811 21.442969 ( 0.0000, 0.0000, 0.0000) 12 O 0.011340 0.015068 25.833563 ( 0.0000, 0.0000, 0.0000) 13 O 4.423984 1.557032 24.611792 ( 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 3.196867 3.080362 20.161736 ( 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 -0.013304 3.161673 23.395059 ( 0.0000, 0.0000, 0.0000) 23 O 3.210798 3.130053 22.735329 ( 0.0000, 0.0000, 0.0000) 24 O 1.248950 4.670378 21.412858 ( 0.0000, 0.0000, 0.0000) 25 O 5.153400 4.665592 21.398559 ( 0.0000, 0.0000, 0.0000) 26 O 0.008996 3.098300 25.850116 ( 0.0000, 0.0000, 0.0000) 27 O 4.408626 4.717329 24.763156 ( 0.0000, 0.0000, 0.0000) 28 O 1.976888 4.723530 24.715170 ( 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 3.198843 6.218362 20.155591 ( 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 -0.017268 6.222572 23.407637 ( 0.0000, 0.0000, 0.0000) 38 O 3.216633 6.219406 22.611402 ( 0.0000, 0.0000, 0.0000) 39 O 1.248977 7.768404 21.412186 ( 0.0000, 0.0000, 0.0000) 40 O 5.152580 7.772757 21.397488 ( 0.0000, 0.0000, 0.0000) 41 O 0.007676 6.217159 25.841828 ( 0.0000, 0.0000, 0.0000) 42 O 4.407879 7.718177 24.764700 ( 0.0000, 0.0000, 0.0000) 43 O 1.977351 7.712668 24.716600 ( 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 0.003010 -0.002253 21.445753 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202076 1.555244 21.464331 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188078 -0.011473 24.841365 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005230 1.560178 24.693336 ( 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 0.003377 3.113292 21.444461 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201833 4.619908 21.383074 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188408 3.122328 24.843443 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005650 4.646983 24.761015 ( 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 0.000722 6.219281 21.439062 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201632 7.817802 21.382522 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.005713 7.784939 24.760384 ( 0.0000, 0.0000, 0.0000) 70 O 3.136922 3.010770 26.537299 ( 0.0000, 0.0000, 0.0000) 71 O 3.139448 0.101947 26.535495 ( 0.0000, 0.0000, 0.0000) 72 O 1.956945 1.555886 24.563160 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196714 6.218301 24.414025 ( 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 09:28:15 -3.14 +inf -531.286795 3 1 iter: 2 09:29:17 -2.13 -2.43 -554.068855 3 1 iter: 3 09:30:18 -2.25 -1.46 -531.270653 3 1 iter: 4 09:31:19 -3.00 -2.69 -531.263167 3 1 iter: 5 09:32:21 -3.71 -2.63 -531.191551 3 1 iter: 6 09:33:22 -4.04 -2.99 -531.163414 3 1 iter: 7 09:34:24 -4.29 -3.39 -531.151306 3 1 iter: 8 09:35:25 -5.11 -3.69 -531.157259 2 1 iter: 9 09:36:27 -5.16 -3.61 -531.151266 2 1 iter: 10 09:37:28 -5.61 -3.72 -531.151929 2 1 iter: 11 09:38:30 -5.81 -3.89 -531.153250 2 1 iter: 12 09:39:31 -6.04 -4.14 -531.153798 2 1 iter: 13 09:40:33 -6.23 -3.95 -531.151966 2 1 iter: 14 09:41:34 -6.45 -3.95 -531.153544 2 1 iter: 15 09:42:36 -6.87 -4.43 -531.153203 2 1 iter: 16 09:43:37 -7.11 -4.44 -531.152961 2 1 iter: 17 09:44:39 -7.42 -4.63 -531.153157 2 1 Converged after 17 iterations. Dipole moment: (-58.822422, -50.696027, -0.265064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.998517 Potential: -573.671188 External: +0.000000 XC: -389.323716 Entropy (-ST): -1.868758 Local: +23.777608 -------------------------- Free energy: -532.087536 Extrapolated: -531.153157 Dipole-layer corrected work functions: 5.682546, 6.486728 eV Fermi level: -6.08464 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13557 0.41644 0 339 -6.10848 0.37289 0 340 -6.04437 0.26712 0 341 -6.01595 0.22315 1 338 -6.14088 0.42467 1 339 -6.09920 0.35756 1 340 -6.08092 0.32715 1 341 -6.05915 0.29109 Gap: 0.018 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 0.00006 0.00494 -0.33258 1 O 0.00045 -0.01268 0.50460 2 O -0.45208 -0.00003 -0.65862 3 O 0.45123 -0.00006 -0.65867 4 O 0.00358 -0.03009 0.03819 5 O 0.03172 0.06462 0.51549 6 O 0.01017 0.00115 -0.07691 7 O -0.01265 0.00114 -0.07647 8 O 0.00461 0.01257 -0.01467 9 O -0.00750 0.00082 0.00328 10 O -0.00228 0.00074 -0.00011 11 O 0.01148 0.00068 -0.00214 12 O -0.00762 0.00871 -0.03823 13 O -0.02647 0.00954 -0.00312 14 O -0.00009 -0.00358 -0.33337 15 O 0.00051 0.01202 0.50531 16 O -0.45305 0.00158 -0.66225 17 O 0.45238 0.00152 -0.66222 18 O 0.00392 0.02838 0.03879 19 O 0.03299 -0.05658 0.51370 20 O -0.02933 -0.01022 -0.02483 21 O 0.02894 -0.00817 -0.02023 22 O 0.00888 -0.01276 -0.02273 23 O -0.01113 0.00214 0.00372 24 O 0.00655 -0.01005 0.00329 25 O 0.00195 0.00619 0.01534 26 O -0.02838 0.00788 0.02046 27 O -0.00746 -0.02287 -0.02453 28 O -0.00717 0.00281 0.04044 29 O 0.00058 0.00054 -0.33069 30 O -0.00128 -0.00025 0.40770 31 O -0.45311 -0.00146 -0.66226 32 O 0.45248 -0.00137 -0.66220 33 O -0.01320 0.00064 0.01720 34 O 0.02370 0.00477 0.42760 35 O -0.02880 0.01115 -0.02580 36 O 0.02849 0.00914 -0.02091 37 O 0.01195 0.01278 0.03549 38 O -0.02013 0.00227 -0.02165 39 O 0.00427 0.00922 0.00327 40 O 0.00529 -0.00109 0.01108 41 O -0.02315 0.00088 0.00287 42 O -0.00912 0.02536 -0.01941 43 O 0.00198 -0.00666 0.04554 44 O -0.00020 0.00094 1.41559 45 O -0.00015 -0.00133 1.41523 46 O -0.00029 -0.00026 1.41157 47 Ru 0.00065 -0.00170 1.64066 48 Ru 0.00042 0.00059 -2.41101 49 Ru -0.00067 0.10441 0.09045 50 Ru -0.00549 -0.00309 -0.26190 51 Ru 0.00361 0.00904 -0.01421 52 Ru 0.01130 0.00003 0.02402 53 Ru 0.01585 0.00046 0.00106 54 Ru 0.01356 0.02088 -0.01150 55 Ru 0.00061 0.00186 1.64044 56 Ru 0.00113 0.00278 -2.36519 57 Ru -0.00082 -0.10095 0.09826 58 Ru -0.00569 0.01705 -0.28164 59 Ru 0.00279 -0.00489 -0.02069 60 Ru -0.00596 -0.00475 0.00234 61 Ru 0.00723 -0.00622 -0.00481 62 Ru 0.01874 -0.01008 0.02061 63 Ru 0.00051 -0.00011 1.65017 64 Ru 0.00122 -0.00323 -2.36548 65 Ru 0.00257 0.00257 0.15642 66 Ru -0.00571 -0.01664 -0.27956 67 Ru 0.00620 0.00053 0.00730 68 Ru -0.00651 0.00770 0.00189 69 Ru 0.01886 -0.00599 0.02061 70 O -0.02560 0.00741 0.02622 71 O -0.01891 0.01121 0.02714 72 O 0.01848 0.00991 0.07206 73 Ti -0.00008 -0.00133 0.02984 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196971 0.029873 20.161792 ( 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 -0.013537 -0.052044 23.397004 ( 0.0000, 0.0000, 0.0000) 9 O 3.209462 -0.019829 22.737397 ( 0.0000, 0.0000, 0.0000) 10 O 1.248770 1.554964 21.460112 ( 0.0000, 0.0000, 0.0000) 11 O 5.157986 1.555785 21.442620 ( 0.0000, 0.0000, 0.0000) 12 O 0.010008 0.015170 25.831419 ( 0.0000, 0.0000, 0.0000) 13 O 4.422337 1.557330 24.612598 ( 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 3.196972 3.080672 20.162735 ( 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 -0.013273 3.159984 23.394493 ( 0.0000, 0.0000, 0.0000) 23 O 3.209800 3.130466 22.736411 ( 0.0000, 0.0000, 0.0000) 24 O 1.248552 4.670132 21.414732 ( 0.0000, 0.0000, 0.0000) 25 O 5.154032 4.665604 21.401071 ( 0.0000, 0.0000, 0.0000) 26 O 0.006675 3.099258 25.851046 ( 0.0000, 0.0000, 0.0000) 27 O 4.409030 4.717001 24.761463 ( 0.0000, 0.0000, 0.0000) 28 O 1.975863 4.723369 24.718187 ( 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 3.199206 6.218384 20.156706 ( 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 -0.017271 6.223153 23.408384 ( 0.0000, 0.0000, 0.0000) 38 O 3.216358 6.219612 22.613052 ( 0.0000, 0.0000, 0.0000) 39 O 1.248470 7.768650 21.414050 ( 0.0000, 0.0000, 0.0000) 40 O 5.153278 7.773175 21.399903 ( 0.0000, 0.0000, 0.0000) 41 O 0.005930 6.217250 25.841840 ( 0.0000, 0.0000, 0.0000) 42 O 4.408079 7.718357 24.763148 ( 0.0000, 0.0000, 0.0000) 43 O 1.976710 7.712940 24.719873 ( 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 0.003193 -0.001428 21.446127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202463 1.555320 21.465154 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187589 -0.011965 24.843398 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006223 1.561237 24.693366 ( 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 0.003565 3.112611 21.444543 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201919 4.619497 21.384648 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187784 3.122754 24.845396 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005362 4.646761 24.760753 ( 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 0.000794 6.219352 21.439843 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201686 7.818404 21.383998 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.005359 7.784547 24.759955 ( 0.0000, 0.0000, 0.0000) 70 O 3.138865 3.012579 26.539569 ( 0.0000, 0.0000, 0.0000) 71 O 3.141716 0.101043 26.537732 ( 0.0000, 0.0000, 0.0000) 72 O 1.956265 1.556060 24.566018 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197037 6.218139 24.415499 ( 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 09:46:52 -3.47 +inf -531.145605 3 1 iter: 2 09:47:54 -3.46 -3.10 -531.985891 3 1 iter: 3 09:48:55 -3.53 -2.21 -531.219438 3 1 iter: 4 09:49:57 -4.13 -2.62 -531.159185 3 1 iter: 5 09:50:58 -4.94 -3.53 -531.155326 2 1 iter: 6 09:52:04 -5.27 -3.88 -531.151133 2 1 iter: 7 09:53:06 -6.01 -3.71 -531.155830 2 1 iter: 8 09:54:08 -6.12 -3.88 -531.154978 2 1 iter: 9 09:55:10 -6.43 -3.97 -531.154190 2 1 iter: 10 09:56:11 -6.25 -4.22 -531.152846 2 1 iter: 11 09:57:12 -6.56 -4.23 -531.153613 2 1 iter: 12 09:58:14 -7.07 -4.35 -531.153820 2 1 iter: 13 09:59:15 -7.27 -4.50 -531.153393 2 1 iter: 14 10:00:17 -7.49 -4.49 -531.154049 2 1 Converged after 14 iterations. Dipole moment: (-58.534727, -50.785129, -0.265201) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.908928 Potential: -573.599620 External: +0.000000 XC: -389.301982 Entropy (-ST): -1.869240 Local: +23.773244 -------------------------- Free energy: -532.088669 Extrapolated: -531.154049 Dipole-layer corrected work functions: 5.682418, 6.487015 eV Fermi level: -6.08472 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13557 0.41631 0 339 -6.10764 0.37137 0 340 -6.04411 0.26658 0 341 -6.01534 0.22213 1 338 -6.14055 0.42405 1 339 -6.09963 0.35815 1 340 -6.08108 0.32727 1 341 -6.05925 0.29111 Gap: 0.019 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 0.00016 0.00458 -0.33288 1 O 0.00053 -0.01312 0.50783 2 O -0.45132 -0.00003 -0.65902 3 O 0.45051 -0.00007 -0.65907 4 O 0.00529 -0.02302 0.02907 5 O 0.03204 0.06373 0.51705 6 O 0.00923 0.00118 -0.07372 7 O -0.01171 0.00124 -0.07324 8 O 0.00516 0.00868 -0.01062 9 O -0.00929 0.00245 0.00757 10 O -0.00308 0.00149 -0.00036 11 O 0.01202 0.00124 -0.00091 12 O -0.01032 0.00775 -0.02591 13 O -0.01594 0.01207 0.00251 14 O -0.00002 -0.00325 -0.33376 15 O 0.00059 0.01236 0.50866 16 O -0.45237 0.00162 -0.66261 17 O 0.45166 0.00156 -0.66262 18 O 0.00570 0.02288 0.02973 19 O 0.03302 -0.05563 0.51516 20 O -0.02943 -0.00977 -0.02355 21 O 0.02928 -0.00770 -0.01881 22 O 0.01013 -0.01293 -0.01863 23 O -0.01334 0.00262 0.00511 24 O 0.00738 -0.00566 -0.00787 25 O 0.00104 0.00616 0.01284 26 O -0.02731 0.00455 0.02848 27 O -0.01966 -0.01617 -0.02298 28 O 0.01195 0.00980 0.03635 29 O 0.00066 0.00051 -0.33125 30 O -0.00132 -0.00022 0.41019 31 O -0.45245 -0.00148 -0.66262 32 O 0.45178 -0.00140 -0.66258 33 O -0.01441 0.00063 0.00976 34 O 0.02334 0.00464 0.43491 35 O -0.02888 0.01066 -0.02459 36 O 0.02876 0.00864 -0.01955 37 O 0.01769 0.01756 0.02588 38 O -0.03015 0.00206 -0.02323 39 O 0.00575 0.00853 -0.00904 40 O 0.00474 -0.00223 0.00852 41 O -0.02095 -0.00074 0.01513 42 O -0.01915 0.02054 -0.01552 43 O 0.01971 -0.01320 0.04327 44 O -0.00014 0.00069 1.41925 45 O -0.00009 -0.00109 1.41886 46 O -0.00023 -0.00028 1.41497 47 Ru 0.00066 -0.00184 1.63831 48 Ru 0.00036 0.00065 -2.40678 49 Ru -0.00111 0.10532 0.10209 50 Ru -0.00576 -0.00353 -0.26125 51 Ru 0.00243 -0.00342 -0.01595 52 Ru 0.00478 -0.00116 0.01695 53 Ru 0.01551 0.01437 -0.00114 54 Ru 0.00776 0.02169 -0.00698 55 Ru 0.00061 0.00202 1.63809 56 Ru 0.00113 0.00280 -2.36059 57 Ru -0.00122 -0.10157 0.11064 58 Ru -0.00582 0.01777 -0.27923 59 Ru 0.00190 0.00749 -0.02228 60 Ru -0.00396 0.00825 0.00152 61 Ru 0.00976 -0.01832 -0.00215 62 Ru 0.00220 -0.00804 0.02398 63 Ru 0.00051 -0.00015 1.64788 64 Ru 0.00121 -0.00329 -2.36084 65 Ru 0.00318 0.00254 0.17084 66 Ru -0.00585 -0.01675 -0.27662 67 Ru 0.00518 0.00098 0.01249 68 Ru -0.00413 -0.00638 0.00215 69 Ru 0.00398 -0.00630 0.02252 70 O -0.02096 0.02100 0.01695 71 O -0.00770 0.00652 0.02113 72 O 0.02044 0.00902 0.07413 73 Ti 0.00610 -0.00231 0.02790 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 0.028592 20.168389 ( 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 -0.015419 -0.041316 23.397931 ( 0.0000, 0.0000, 0.0000) 9 O 3.201569 -0.021564 22.746333 ( 0.0000, 0.0000, 0.0000) 10 O 1.256323 1.554666 21.461147 ( 0.0000, 0.0000, 0.0000) 11 O 5.156416 1.555808 21.441817 ( 0.0000, 0.0000, 0.0000) 12 O -0.002065 0.015519 25.819217 ( 0.0000, 0.0000, 0.0000) 13 O 4.408896 1.559742 24.618604 ( 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 3.197943 3.082474 20.169854 ( 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 -0.014461 3.148167 23.392697 ( 0.0000, 0.0000, 0.0000) 23 O 3.201845 3.133180 22.745988 ( 0.0000, 0.0000, 0.0000) 24 O 1.246628 4.668746 21.427638 ( 0.0000, 0.0000, 0.0000) 25 O 5.158910 4.665605 21.417790 ( 0.0000, 0.0000, 0.0000) 26 O -0.012411 3.106197 25.861372 ( 0.0000, 0.0000, 0.0000) 27 O 4.408218 4.716590 24.749983 ( 0.0000, 0.0000, 0.0000) 28 O 1.968376 4.721483 24.739024 ( 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 3.201447 6.218606 20.164566 ( 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 -0.017564 6.227968 23.414317 ( 0.0000, 0.0000, 0.0000) 38 O 3.213914 6.221158 22.623751 ( 0.0000, 0.0000, 0.0000) 39 O 1.245825 7.770589 21.426750 ( 0.0000, 0.0000, 0.0000) 40 O 5.158640 7.776256 21.415801 ( 0.0000, 0.0000, 0.0000) 41 O -0.006042 6.217686 25.844911 ( 0.0000, 0.0000, 0.0000) 42 O 4.406036 7.717861 24.752958 ( 0.0000, 0.0000, 0.0000) 43 O 1.971879 7.715443 24.742728 ( 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 0.005113 0.003501 21.449732 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205756 1.555773 21.472330 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.182270 -0.014090 24.860207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.016477 1.569195 24.696946 ( 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 0.005574 3.108914 21.446044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203098 4.617274 21.395996 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.181621 3.124392 24.861994 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006837 4.645303 24.761182 ( 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 0.001794 6.220003 21.445964 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202638 7.822077 21.394713 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.006279 7.781404 24.759090 ( 0.0000, 0.0000, 0.0000) 70 O 3.159961 3.030821 26.558739 ( 0.0000, 0.0000, 0.0000) 71 O 3.166273 0.090114 26.556814 ( 0.0000, 0.0000, 0.0000) 72 O 1.950190 1.557519 24.597563 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197553 6.216981 24.427167 ( 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 10:02:30 -1.66 +inf -532.012786 3 1 iter: 2 10:03:31 -1.31 -2.08 -630.579279 37 1 iter: 3 10:04:33 -1.51 -1.19 -532.930279 35 1 iter: 4 10:05:35 -1.98 -2.08 -531.345098 3 1 iter: 5 10:06:36 -2.47 -2.53 -531.179620 3 1 iter: 6 10:07:38 -2.91 -2.83 -531.168752 3 1 iter: 7 10:08:40 -3.19 -3.00 -531.146891 2 1 iter: 8 10:09:41 -3.65 -3.06 -531.177579 3 1 iter: 9 10:10:43 -3.78 -2.96 -531.145818 3 1 iter: 10 10:11:44 -4.10 -3.17 -531.168853 3 1 iter: 11 10:12:45 -4.27 -3.09 -531.195041 3 1 iter: 12 10:13:47 -4.49 -2.85 -531.166407 2 1 iter: 13 10:14:48 -4.61 -3.17 -531.153269 3 1 iter: 14 10:15:50 -4.82 -3.60 -531.153225 2 1 iter: 15 10:16:51 -5.03 -3.63 -531.149370 2 1 iter: 16 10:17:53 -5.33 -3.87 -531.149531 2 1 iter: 17 10:18:54 -5.67 -3.85 -531.153215 2 1 iter: 18 10:19:56 -5.75 -3.62 -531.149871 2 1 iter: 19 10:20:57 -5.98 -4.03 -531.149036 2 1 iter: 20 10:21:59 -6.28 -3.93 -531.151233 2 1 iter: 21 10:23:01 -6.52 -4.09 -531.151037 2 1 iter: 22 10:24:02 -6.69 -4.28 -531.150299 2 1 iter: 23 10:25:04 -6.80 -4.36 -531.150450 2 1 iter: 24 10:26:05 -7.00 -4.58 -531.150593 2 1 iter: 25 10:27:07 -7.11 -4.61 -531.150120 2 1 iter: 26 10:28:09 -7.45 -4.61 -531.150467 2 1 Converged after 26 iterations. Dipole moment: (-55.612459, -51.268996, -0.265170) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.131118 Potential: -572.121819 External: +0.000000 XC: -388.982498 Entropy (-ST): -1.876077 Local: +23.760771 -------------------------- Free energy: -532.088505 Extrapolated: -531.150467 Dipole-layer corrected work functions: 5.683742, 6.488245 eV Fermi level: -6.08599 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13578 0.41463 0 339 -6.10676 0.36781 0 340 -6.04415 0.26459 0 341 -6.01196 0.21528 1 338 -6.14435 0.42793 1 339 -6.10099 0.35829 1 340 -6.08303 0.32840 1 341 -6.05987 0.29004 Gap: 0.017 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 0.00050 0.00300 -0.33129 1 O 0.00096 -0.01401 0.52286 2 O -0.45102 0.00022 -0.66151 3 O 0.45033 0.00013 -0.66149 4 O 0.01185 -0.00535 -0.04031 5 O 0.03846 0.05993 0.54394 6 O 0.00423 0.00156 -0.06761 7 O -0.00639 0.00199 -0.06617 8 O 0.05028 -0.04848 0.06869 9 O 0.00621 0.04700 0.03487 10 O -0.05011 0.00856 -0.01838 11 O 0.01743 0.00540 0.01338 12 O -0.04280 -0.01160 0.00707 13 O 0.05930 -0.00718 0.02928 14 O 0.00028 -0.00142 -0.33399 15 O 0.00102 0.01298 0.52400 16 O -0.45249 0.00129 -0.66472 17 O 0.45147 0.00148 -0.66494 18 O 0.01106 0.01181 -0.04217 19 O 0.03823 -0.05087 0.53943 20 O -0.03285 -0.00784 -0.02309 21 O 0.03464 -0.00564 -0.01549 22 O 0.05356 0.04521 0.03544 23 O 0.00203 -0.03182 0.01045 24 O 0.04056 0.02514 -0.11011 25 O -0.11418 0.00578 -0.11231 26 O 0.02237 -0.05160 0.04381 27 O -0.06433 0.00250 0.04253 28 O 0.08452 0.04521 -0.01899 29 O 0.00108 0.00011 -0.33126 30 O -0.00076 -0.00047 0.41861 31 O -0.45265 -0.00127 -0.66478 32 O 0.45175 -0.00143 -0.66489 33 O -0.01233 0.00256 -0.06575 34 O 0.02286 0.00409 0.49724 35 O -0.03207 0.00870 -0.02432 36 O 0.03386 0.00643 -0.01643 37 O 0.05476 0.01705 -0.02435 38 O -0.06378 -0.00902 -0.02387 39 O 0.05040 0.00661 -0.11332 40 O -0.10728 -0.01279 -0.10938 41 O 0.03585 -0.01386 0.04891 42 O -0.05820 0.02271 0.05588 43 O 0.08786 -0.04155 -0.00679 44 O -0.00006 0.00053 1.41226 45 O 0.00004 -0.00065 1.41143 46 O 0.00060 -0.00082 1.40670 47 Ru 0.00093 -0.00166 1.63820 48 Ru 0.00036 0.00154 -2.41159 49 Ru -0.00350 0.10456 0.14949 50 Ru -0.00948 -0.00784 -0.26565 51 Ru 0.00626 -0.03739 -0.02288 52 Ru -0.02709 -0.00475 0.01933 53 Ru -0.00343 0.08221 0.01065 54 Ru 0.00640 0.03514 -0.00895 55 Ru 0.00078 0.00249 1.63799 56 Ru 0.00087 0.00283 -2.36238 57 Ru -0.00354 -0.09856 0.16335 58 Ru -0.00745 0.02259 -0.27362 59 Ru 0.00640 0.03947 -0.03752 60 Ru -0.00451 0.06586 -0.01175 61 Ru -0.00285 -0.07730 0.02204 62 Ru -0.04936 -0.00310 0.01858 63 Ru 0.00057 -0.00085 1.64736 64 Ru 0.00093 -0.00416 -2.36170 65 Ru 0.00244 0.00291 0.24771 66 Ru -0.00770 -0.01686 -0.26651 67 Ru 0.00743 0.00936 0.01722 68 Ru -0.00137 -0.06597 -0.00780 69 Ru -0.03887 -0.00318 0.00945 70 O 0.04267 0.03286 -0.07261 71 O 0.02425 -0.02201 -0.03706 72 O 0.07340 0.03303 0.03969 73 Ti 0.00294 -0.00239 -0.01963 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197431 0.029142 20.165006 ( 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 -0.014542 -0.048125 23.398123 ( 0.0000, 0.0000, 0.0000) 9 O 3.206215 -0.020376 22.741750 ( 0.0000, 0.0000, 0.0000) 10 O 1.251603 1.554915 21.462014 ( 0.0000, 0.0000, 0.0000) 11 O 5.157952 1.555887 21.442874 ( 0.0000, 0.0000, 0.0000) 12 O 0.004027 0.015391 25.826981 ( 0.0000, 0.0000, 0.0000) 13 O 4.416242 1.558396 24.614857 ( 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 3.197522 3.081626 20.166168 ( 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 -0.013869 3.155607 23.394210 ( 0.0000, 0.0000, 0.0000) 23 O 3.206415 3.131560 22.740827 ( 0.0000, 0.0000, 0.0000) 24 O 1.248358 4.669487 21.419276 ( 0.0000, 0.0000, 0.0000) 25 O 5.155537 4.665844 21.406711 ( 0.0000, 0.0000, 0.0000) 26 O -0.002099 3.101866 25.856913 ( 0.0000, 0.0000, 0.0000) 27 O 4.407656 4.717054 24.757011 ( 0.0000, 0.0000, 0.0000) 28 O 1.972377 4.722293 24.726688 ( 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 3.199641 6.218506 20.159601 ( 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 -0.017293 6.225444 23.411915 ( 0.0000, 0.0000, 0.0000) 38 O 3.214813 6.220239 22.616841 ( 0.0000, 0.0000, 0.0000) 39 O 1.248008 7.769743 21.418485 ( 0.0000, 0.0000, 0.0000) 40 O 5.155070 7.774250 21.405102 ( 0.0000, 0.0000, 0.0000) 41 O 0.001090 6.217337 25.844231 ( 0.0000, 0.0000, 0.0000) 42 O 4.406209 7.718104 24.759394 ( 0.0000, 0.0000, 0.0000) 43 O 1.974501 7.714154 24.729344 ( 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 0.004246 0.000408 21.447698 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204240 1.555479 21.469018 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185184 -0.012535 24.851001 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010897 1.564956 24.695607 ( 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 0.004660 3.111398 21.445083 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202452 4.618787 21.389174 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.184858 3.123077 24.852911 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006730 4.645947 24.762170 ( 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 0.001523 6.219707 21.442665 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202136 7.819800 21.388296 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.006442 7.783154 24.760830 ( 0.0000, 0.0000, 0.0000) 70 O 3.149441 3.021575 26.548383 ( 0.0000, 0.0000, 0.0000) 71 O 3.153919 0.095288 26.546738 ( 0.0000, 0.0000, 0.0000) 72 O 1.953899 1.557062 24.583852 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196511 6.217651 24.420429 ( 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 10:30:22 -2.18 +inf -531.697450 2 1 iter: 2 10:31:24 -1.74 -2.27 -580.762161 4 1 iter: 3 10:32:25 -1.91 -1.34 -531.280767 4 1 iter: 4 10:33:27 -2.77 -2.62 -531.214126 3 1 iter: 5 10:34:28 -3.46 -2.93 -531.170691 3 1 iter: 6 10:35:31 -3.94 -2.91 -531.160002 3 1 iter: 7 10:36:33 -4.24 -3.21 -531.152430 3 1 iter: 8 10:37:35 -4.45 -3.19 -531.155633 3 1 iter: 9 10:38:36 -4.53 -3.24 -531.189205 2 1 iter: 10 10:39:38 -4.84 -2.93 -531.158639 2 1 iter: 11 10:40:40 -4.97 -3.48 -531.161424 2 1 iter: 12 10:41:41 -4.94 -3.38 -531.173655 2 1 iter: 13 10:42:43 -5.34 -3.12 -531.171780 2 1 iter: 14 10:43:45 -5.41 -3.13 -531.168431 2 1 iter: 15 10:44:46 -5.38 -3.25 -531.158424 2 1 iter: 16 10:45:48 -5.51 -3.68 -531.154844 2 1 iter: 17 10:46:50 -6.20 -4.18 -531.154707 2 1 iter: 18 10:47:51 -6.66 -4.21 -531.156656 2 1 iter: 19 10:48:53 -6.49 -3.94 -531.154609 2 1 iter: 20 10:49:54 -6.88 -4.19 -531.155643 2 1 iter: 21 10:50:56 -7.07 -4.23 -531.155476 2 1 iter: 22 10:51:57 -7.28 -4.44 -531.155543 2 1 iter: 23 10:52:59 -7.26 -4.58 -531.154796 2 1 iter: 24 10:54:00 -7.72 -4.36 -531.155272 2 1 Converged after 24 iterations. Dipole moment: (-57.189132, -50.915632, -0.265209) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.024455 Potential: -572.868318 External: +0.000000 XC: -389.136221 Entropy (-ST): -1.873107 Local: +23.761365 -------------------------- Free energy: -532.091825 Extrapolated: -531.155272 Dipole-layer corrected work functions: 5.683492, 6.488113 eV Fermi level: -6.08580 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13575 0.41489 0 339 -6.10805 0.37026 0 340 -6.04472 0.26580 0 341 -6.01430 0.21899 1 338 -6.14270 0.42568 1 339 -6.10076 0.35822 1 340 -6.08276 0.32827 1 341 -6.05988 0.29037 Gap: 0.018 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 0.00034 0.00386 -0.33342 1 O 0.00069 -0.01366 0.51440 2 O -0.45079 0.00000 -0.66009 3 O 0.45002 -0.00005 -0.66009 4 O 0.00702 -0.00952 -0.00776 5 O 0.03592 0.06356 0.52905 6 O 0.00689 0.00134 -0.06906 7 O -0.00908 0.00152 -0.06769 8 O 0.01717 -0.01068 0.01262 9 O -0.01028 0.01437 0.00812 10 O -0.01614 0.00249 -0.01375 11 O 0.00970 0.00203 0.00102 12 O -0.01582 -0.00355 -0.00554 13 O 0.01115 0.01150 0.02426 14 O 0.00013 -0.00240 -0.33495 15 O 0.00075 0.01262 0.51531 16 O -0.45194 0.00153 -0.66358 17 O 0.45110 0.00162 -0.66364 18 O 0.00711 0.01170 -0.00787 19 O 0.03624 -0.05450 0.52643 20 O -0.03085 -0.00901 -0.02058 21 O 0.03148 -0.00737 -0.01497 22 O 0.02415 0.00256 0.00342 23 O -0.01363 -0.00626 -0.00442 24 O 0.01230 0.01002 -0.04543 25 O -0.01426 0.00713 -0.01637 26 O 0.00006 -0.00824 0.00604 27 O -0.02498 -0.00790 -0.00299 28 O 0.03842 0.02450 0.02325 29 O 0.00093 0.00042 -0.33224 30 O -0.00069 -0.00020 0.41368 31 O -0.45209 -0.00137 -0.66354 32 O 0.45132 -0.00143 -0.66353 33 O -0.01252 0.00095 -0.01881 34 O 0.02461 0.00474 0.46065 35 O -0.03021 0.00989 -0.02179 36 O 0.03086 0.00828 -0.01582 37 O 0.03884 0.02152 -0.00906 38 O -0.05073 -0.00237 -0.01419 39 O 0.01514 0.00379 -0.04902 40 O -0.01106 -0.00650 -0.01450 41 O -0.00472 -0.00547 0.03543 42 O -0.02224 0.01704 0.00707 43 O 0.04378 -0.02461 0.03537 44 O -0.00011 0.00060 1.41340 45 O -0.00005 -0.00107 1.41287 46 O 0.00011 -0.00033 1.40867 47 Ru 0.00080 -0.00200 1.63646 48 Ru 0.00037 0.00094 -2.41049 49 Ru -0.00182 0.10434 0.12494 50 Ru -0.00799 -0.00561 -0.26074 51 Ru -0.00109 -0.01929 -0.01436 52 Ru -0.01160 -0.00180 0.00678 53 Ru 0.00693 0.03250 0.01614 54 Ru 0.00791 0.02524 -0.01610 55 Ru 0.00071 0.00229 1.63616 56 Ru 0.00091 0.00302 -2.36317 57 Ru -0.00184 -0.09990 0.13579 58 Ru -0.00689 0.02100 -0.27433 59 Ru -0.00067 0.02286 -0.02418 60 Ru -0.00532 0.02794 -0.00434 61 Ru 0.00460 -0.03053 0.01214 62 Ru -0.01412 -0.00401 0.00718 63 Ru 0.00058 -0.00029 1.64576 64 Ru 0.00099 -0.00378 -2.36328 65 Ru 0.00191 0.00312 0.19866 66 Ru -0.00704 -0.01790 -0.26966 67 Ru 0.00207 0.00372 0.00988 68 Ru -0.00367 -0.02683 -0.00333 69 Ru -0.00956 -0.01091 0.00278 70 O 0.03514 0.04417 -0.01181 71 O 0.04788 -0.02717 -0.00321 72 O 0.02956 0.01685 0.02706 73 Ti 0.00778 -0.00317 -0.00235 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197630 0.029057 20.165501 ( 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 -0.015119 -0.047970 23.399068 ( 0.0000, 0.0000, 0.0000) 9 O 3.205486 -0.020424 22.743151 ( 0.0000, 0.0000, 0.0000) 10 O 1.251969 1.554953 21.463336 ( 0.0000, 0.0000, 0.0000) 11 O 5.158316 1.555966 21.443337 ( 0.0000, 0.0000, 0.0000) 12 O 0.001735 0.015443 25.826614 ( 0.0000, 0.0000, 0.0000) 13 O 4.414438 1.558721 24.615602 ( 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 3.197733 3.081794 20.166709 ( 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 -0.014267 3.155284 23.394719 ( 0.0000, 0.0000, 0.0000) 23 O 3.205612 3.131827 22.742068 ( 0.0000, 0.0000, 0.0000) 24 O 1.248706 4.669524 21.419659 ( 0.0000, 0.0000, 0.0000) 25 O 5.155680 4.666028 21.407113 ( 0.0000, 0.0000, 0.0000) 26 O -0.004718 3.102194 25.858887 ( 0.0000, 0.0000, 0.0000) 27 O 4.406376 4.717479 24.756898 ( 0.0000, 0.0000, 0.0000) 28 O 1.971663 4.722148 24.728829 ( 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 3.199530 6.218559 20.159827 ( 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 -0.017109 6.226176 23.412954 ( 0.0000, 0.0000, 0.0000) 38 O 3.214115 6.220343 22.616315 ( 0.0000, 0.0000, 0.0000) 39 O 1.248353 7.770029 21.418799 ( 0.0000, 0.0000, 0.0000) 40 O 5.155301 7.774360 21.405432 ( 0.0000, 0.0000, 0.0000) 41 O 0.000219 6.217270 25.845538 ( 0.0000, 0.0000, 0.0000) 42 O 4.404880 7.717744 24.759538 ( 0.0000, 0.0000, 0.0000) 43 O 1.974108 7.714299 24.731816 ( 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 0.004607 0.000569 21.448134 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204744 1.555497 21.470406 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184281 -0.012301 24.853508 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012488 1.566062 24.696328 ( 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 0.005041 3.111450 21.445179 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202621 4.618687 21.389703 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.183789 3.122753 24.855313 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007676 4.645689 24.763214 ( 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 0.001846 6.219858 21.443440 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202306 7.820105 21.388778 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.007293 7.782726 24.761717 ( 0.0000, 0.0000, 0.0000) 70 O 3.154219 3.025245 26.551137 ( 0.0000, 0.0000, 0.0000) 71 O 3.159224 0.092365 26.549639 ( 0.0000, 0.0000, 0.0000) 72 O 1.953492 1.557518 24.589758 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196005 6.217542 24.420656 ( 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 10:56:14 -3.34 +inf -531.178290 3 1 iter: 2 10:57:15 -3.27 -3.01 -533.114217 3 1 iter: 3 10:58:17 -3.51 -1.90 -531.177049 3 1 iter: 4 10:59:18 -4.01 -2.94 -531.151946 3 1 iter: 5 11:00:20 -4.73 -3.47 -531.153204 2 1 iter: 6 11:01:21 -5.14 -3.59 -531.152380 2 1 iter: 7 11:02:23 -5.34 -3.67 -531.155804 2 1 iter: 8 11:03:24 -5.64 -4.07 -531.159585 2 1 iter: 9 11:04:25 -6.37 -3.67 -531.155359 2 1 iter: 10 11:05:27 -6.40 -4.05 -531.157532 2 1 iter: 11 11:06:28 -6.70 -3.88 -531.156321 2 1 iter: 12 11:07:30 -6.39 -4.27 -531.154789 2 1 iter: 13 11:08:31 -6.63 -4.04 -531.155659 2 1 iter: 14 11:09:33 -6.90 -4.51 -531.156318 2 1 iter: 15 11:10:34 -7.31 -4.40 -531.155766 2 1 iter: 16 11:11:35 -7.64 -4.57 -531.156144 2 1 Converged after 16 iterations. Dipole moment: (-56.723529, -50.835083, -0.266097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.585608 Potential: -572.506345 External: +0.000000 XC: -389.060905 Entropy (-ST): -1.873649 Local: +23.762324 -------------------------- Free energy: -532.092968 Extrapolated: -531.156144 Dipole-layer corrected work functions: 5.682824, 6.490140 eV Fermi level: -6.08648 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13588 0.41403 0 339 -6.10852 0.36992 0 340 -6.04550 0.26597 0 341 -6.01442 0.21817 1 338 -6.14351 0.42589 1 339 -6.10167 0.35860 1 340 -6.08352 0.32839 1 341 -6.06014 0.28968 Gap: 0.018 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 0.00042 0.00362 -0.33319 1 O 0.00064 -0.01397 0.51559 2 O -0.45103 -0.00008 -0.65979 3 O 0.45024 -0.00015 -0.65974 4 O 0.00559 -0.00134 -0.00818 5 O 0.03774 0.06530 0.53305 6 O 0.00653 0.00134 -0.06978 7 O -0.00861 0.00155 -0.06745 8 O 0.02224 -0.00828 0.01494 9 O -0.01417 0.01211 0.01142 10 O -0.01487 0.00187 -0.02052 11 O 0.00578 0.00164 0.00145 12 O -0.01880 -0.00367 -0.00769 13 O 0.01711 0.00809 0.02394 14 O 0.00020 -0.00212 -0.33476 15 O 0.00070 0.01269 0.51652 16 O -0.45224 0.00146 -0.66331 17 O 0.45137 0.00162 -0.66334 18 O 0.00512 0.00396 -0.00757 19 O 0.03817 -0.05567 0.52910 20 O -0.03111 -0.00895 -0.02253 21 O 0.03182 -0.00792 -0.01670 22 O 0.02731 0.00293 -0.00192 23 O -0.01576 -0.00342 -0.00265 24 O 0.00398 0.00988 -0.04192 25 O -0.00971 0.00663 -0.01017 26 O 0.00184 -0.00590 0.01380 27 O -0.01048 -0.00693 -0.01090 28 O 0.02891 0.01815 0.01902 29 O 0.00098 0.00051 -0.33184 30 O -0.00029 -0.00007 0.41437 31 O -0.45239 -0.00119 -0.66326 32 O 0.45159 -0.00133 -0.66323 33 O -0.00903 0.00127 -0.01615 34 O 0.02541 0.00500 0.46618 35 O -0.03047 0.00992 -0.02385 36 O 0.03121 0.00889 -0.01772 37 O 0.03733 0.01934 -0.01568 38 O -0.04612 -0.00134 0.01072 39 O 0.00689 0.00552 -0.04483 40 O -0.00835 -0.00464 -0.00801 41 O -0.00247 -0.00665 0.03522 42 O -0.01009 0.01386 -0.00107 43 O 0.03416 -0.01566 0.03175 44 O -0.00017 0.00059 1.41771 45 O -0.00011 -0.00132 1.41719 46 O 0.00025 -0.00012 1.41274 47 Ru 0.00086 -0.00203 1.63756 48 Ru 0.00052 0.00086 -2.40697 49 Ru -0.00203 0.10622 0.13141 50 Ru -0.00860 -0.00647 -0.25901 51 Ru -0.00305 -0.02199 -0.00915 52 Ru -0.01370 -0.00190 0.00079 53 Ru 0.00135 0.02418 0.01424 54 Ru 0.01314 0.01695 -0.01024 55 Ru 0.00076 0.00216 1.63721 56 Ru 0.00082 0.00305 -2.35898 57 Ru -0.00208 -0.10164 0.14305 58 Ru -0.00727 0.02207 -0.27306 59 Ru -0.00272 0.02584 -0.01843 60 Ru -0.00251 0.02423 -0.00090 61 Ru 0.00270 -0.01628 0.01122 62 Ru -0.01340 0.00040 0.00465 63 Ru 0.00062 -0.00012 1.64674 64 Ru 0.00091 -0.00371 -2.35941 65 Ru 0.00098 0.00356 0.20239 66 Ru -0.00749 -0.01828 -0.26772 67 Ru -0.00028 0.00383 0.00583 68 Ru 0.00006 -0.02255 0.00179 69 Ru -0.00806 -0.00853 0.00467 70 O 0.04132 0.03723 -0.03594 71 O 0.03219 -0.03476 -0.02251 72 O 0.02925 0.01679 0.02111 73 Ti 0.00986 -0.00324 -0.01555 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198327 0.028877 20.167210 ( 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 -0.016153 -0.047012 23.402348 ( 0.0000, 0.0000, 0.0000) 9 O 3.202530 -0.020347 22.748070 ( 0.0000, 0.0000, 0.0000) 10 O 1.253141 1.555077 21.466687 ( 0.0000, 0.0000, 0.0000) 11 O 5.159351 1.556229 21.444735 ( 0.0000, 0.0000, 0.0000) 12 O -0.005996 0.015450 25.824695 ( 0.0000, 0.0000, 0.0000) 13 O 4.409152 1.559821 24.618502 ( 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 3.198447 3.082305 20.168614 ( 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 -0.014689 3.153774 23.395962 ( 0.0000, 0.0000, 0.0000) 23 O 3.202454 3.132646 22.746178 ( 0.0000, 0.0000, 0.0000) 24 O 1.249514 4.669748 21.420591 ( 0.0000, 0.0000, 0.0000) 25 O 5.156143 4.666706 21.408949 ( 0.0000, 0.0000, 0.0000) 26 O -0.013138 3.103481 25.865784 ( 0.0000, 0.0000, 0.0000) 27 O 4.402926 4.718522 24.755340 ( 0.0000, 0.0000, 0.0000) 28 O 1.969376 4.721674 24.736242 ( 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 3.199214 6.218768 20.160680 ( 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 -0.015805 6.228899 23.415843 ( 0.0000, 0.0000, 0.0000) 38 O 3.211091 6.220720 22.616692 ( 0.0000, 0.0000, 0.0000) 39 O 1.249186 7.771168 21.419482 ( 0.0000, 0.0000, 0.0000) 40 O 5.156024 7.774787 21.407067 ( 0.0000, 0.0000, 0.0000) 41 O -0.002887 6.216908 25.850356 ( 0.0000, 0.0000, 0.0000) 42 O 4.401138 7.716949 24.759006 ( 0.0000, 0.0000, 0.0000) 43 O 1.973031 7.714921 24.740596 ( 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 0.005658 0.000787 21.449592 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206060 1.555533 21.474738 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.181212 -0.011537 24.861713 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.017128 1.569849 24.698671 ( 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 0.006163 3.112012 21.445333 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203172 4.618708 21.392025 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.180306 3.122088 24.863166 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010732 4.644957 24.766220 ( 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 0.002784 6.220427 21.445955 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202933 7.820818 21.391043 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.009905 7.781217 24.764340 ( 0.0000, 0.0000, 0.0000) 70 O 3.170242 3.037289 26.558831 ( 0.0000, 0.0000, 0.0000) 71 O 3.176048 0.082403 26.558225 ( 0.0000, 0.0000, 0.0000) 72 O 1.952596 1.559314 24.609431 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194668 6.217094 24.421574 ( 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 11:13:49 -2.31 +inf -531.678349 3 1 iter: 2 11:14:51 -1.58 -2.17 -598.356016 4 1 iter: 3 11:15:53 -1.81 -1.27 -532.665479 4 1 iter: 4 11:16:55 -2.35 -2.12 -531.382806 3 1 iter: 5 11:17:56 -2.79 -2.51 -531.174962 2 1 iter: 6 11:18:58 -3.35 -3.17 -531.165332 3 1 iter: 7 11:20:00 -3.76 -3.34 -531.155855 2 1 iter: 8 11:21:01 -4.32 -3.38 -531.163442 2 1 iter: 9 11:22:03 -4.55 -3.36 -531.155445 2 1 iter: 10 11:23:05 -4.92 -3.52 -531.164228 2 1 iter: 11 11:24:06 -5.13 -3.46 -531.165963 2 1 iter: 12 11:25:08 -5.39 -3.33 -531.164575 2 1 iter: 13 11:26:10 -5.50 -3.45 -531.158292 2 1 iter: 14 11:27:11 -5.75 -3.90 -531.159251 2 1 iter: 15 11:28:12 -5.81 -3.81 -531.156035 2 1 iter: 16 11:29:14 -6.41 -4.14 -531.156797 2 1 iter: 17 11:30:15 -6.69 -4.17 -531.157572 2 1 iter: 18 11:31:17 -6.81 -4.13 -531.157211 2 1 iter: 19 11:32:19 -6.85 -4.42 -531.156432 1 1 iter: 20 11:33:21 -7.09 -4.29 -531.157297 2 1 iter: 21 11:34:22 -7.13 -4.62 -531.157219 2 1 iter: 22 11:35:24 -7.19 -4.70 -531.156709 2 1 iter: 23 11:36:26 -7.33 -4.36 -531.157092 2 1 iter: 24 11:37:27 -7.94 -4.95 -531.157203 2 1 Converged after 24 iterations. Dipole moment: (-55.324522, -50.561624, -0.267286) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.572278 Potential: -571.674332 External: +0.000000 XC: -388.873327 Entropy (-ST): -1.876276 Local: +23.756316 -------------------------- Free energy: -532.095341 Extrapolated: -531.157203 Dipole-layer corrected work functions: 5.683367, 6.494290 eV Fermi level: -6.08883 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13678 0.41175 0 339 -6.11189 0.37160 0 340 -6.04780 0.26590 0 341 -6.01470 0.21516 1 338 -6.14779 0.42885 1 339 -6.10418 0.35887 1 340 -6.08656 0.32956 1 341 -6.06149 0.28806 Gap: 0.018 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 0.00062 0.00361 -0.33203 1 O 0.00053 -0.01448 0.51958 2 O -0.45078 0.00004 -0.66158 3 O 0.44994 -0.00003 -0.66147 4 O 0.00358 0.00719 -0.02054 5 O 0.04064 0.06656 0.54309 6 O 0.00606 0.00163 -0.06994 7 O -0.00724 0.00181 -0.06614 8 O 0.03208 -0.01210 0.00977 9 O -0.01328 0.01391 0.01501 10 O -0.02802 0.00034 -0.04107 11 O -0.00447 0.00121 0.00320 12 O -0.04041 0.00249 -0.02087 13 O 0.04190 -0.00559 0.02288 14 O 0.00035 -0.00174 -0.33474 15 O 0.00056 0.01318 0.52016 16 O -0.45193 0.00126 -0.66504 17 O 0.45102 0.00166 -0.66508 18 O 0.00226 -0.00599 -0.01733 19 O 0.04096 -0.05481 0.53672 20 O -0.03165 -0.00881 -0.02207 21 O 0.03305 -0.00871 -0.01586 22 O 0.03317 0.00387 -0.00431 23 O -0.01150 -0.00221 -0.00580 24 O -0.00385 0.01487 -0.04093 25 O -0.01424 0.00804 -0.01390 26 O 0.01149 0.00089 0.02341 27 O 0.01821 0.00084 -0.00913 28 O 0.00548 0.00266 0.00707 29 O 0.00128 0.00061 -0.33081 30 O 0.00102 -0.00045 0.41627 31 O -0.45218 -0.00106 -0.66503 32 O 0.45135 -0.00144 -0.66501 33 O -0.00018 0.00221 -0.01542 34 O 0.02613 0.00586 0.48220 35 O -0.03073 0.00989 -0.02371 36 O 0.03225 0.00976 -0.01722 37 O 0.02909 0.01540 -0.02517 38 O -0.03686 -0.00430 0.02370 39 O -0.00239 0.00396 -0.04028 40 O -0.01428 -0.00526 -0.00784 41 O 0.00470 -0.00701 0.01865 42 O 0.01004 0.00498 -0.00268 43 O 0.00677 0.00421 0.02130 44 O -0.00016 0.00075 1.41666 45 O -0.00012 -0.00136 1.41582 46 O 0.00060 -0.00039 1.41111 47 Ru 0.00100 -0.00199 1.63576 48 Ru 0.00086 0.00150 -2.40994 49 Ru -0.00173 0.10783 0.14775 50 Ru -0.01144 -0.00915 -0.25665 51 Ru -0.00917 -0.01299 0.00068 52 Ru -0.01569 0.00048 -0.01290 53 Ru 0.02979 -0.00742 -0.00402 54 Ru 0.00368 0.00562 0.00277 55 Ru 0.00091 0.00246 1.63539 56 Ru 0.00047 0.00322 -2.36127 57 Ru -0.00155 -0.10222 0.16174 58 Ru -0.00857 0.02626 -0.26899 59 Ru -0.00897 0.01432 -0.01250 60 Ru -0.00405 0.01330 -0.00997 61 Ru 0.03057 0.02209 -0.01548 62 Ru -0.00617 0.00636 0.00195 63 Ru 0.00073 -0.00046 1.64451 64 Ru 0.00055 -0.00447 -2.36162 65 Ru -0.00274 0.00453 0.21347 66 Ru -0.00889 -0.02054 -0.26111 67 Ru -0.00171 0.00822 -0.01859 68 Ru -0.00126 -0.00852 -0.00402 69 Ru -0.00455 -0.01240 0.00238 70 O -0.00788 0.01334 0.02165 71 O 0.00945 0.01128 0.00987 72 O -0.00587 0.01019 0.00499 73 Ti 0.01833 0.00035 0.00448 Writing to Ti-B2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.987 3.986 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 502.392 502.392 1.1% | Hamiltonian: 19.931 0.005 0.0% | Atomic: 2.559 0.030 0.0% | XC Correction: 2.529 2.529 0.0% | Calculate atomic Hamiltonians: 0.301 0.301 0.0% | Communicate: 8.392 8.392 0.0% | Hartree integrate/restrict: 0.184 0.184 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.257 1.911 0.0% | Communicate bwd 0: 0.609 0.609 0.0% | Communicate bwd 1: 0.674 0.674 0.0% | Communicate fwd 0: 0.573 0.573 0.0% | Communicate fwd 1: 0.722 0.722 0.0% | fft: 0.362 0.362 0.0% | fft2: 0.407 0.407 0.0% | XC 3D grid: 3.213 3.213 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 50.512 4.528 0.0% | LCAO eigensolver: 22.555 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.910 6.910 0.0% | Orbital Layouts: 15.551 15.551 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 19.654 19.654 0.0% | Set positions (LCAO WFS): 3.775 3.020 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.392 0.392 0.0% | mktci: 0.357 0.357 0.0% | Redistribute: 0.050 0.050 0.0% | SCF-cycle: 45649.478 1.905 0.0% | Davidson: 44914.820 7771.996 16.3% |------| Apply hamiltonian: 1202.205 1202.205 2.5% || Subspace diag: 6565.372 0.471 0.0% | calc_h_matrix: 2612.242 1761.620 3.7% || Apply hamiltonian: 850.623 850.623 1.8% || diagonalize: 484.059 484.059 1.0% | rotate_psi: 3468.599 3468.599 7.3% |--| calc. matrices: 18724.087 13516.808 28.3% |----------| Apply hamiltonian: 5207.279 5207.279 10.9% |---| diagonalize: 3832.187 3832.187 8.0% |--| rotate_psi: 6818.974 6818.974 14.3% |-----| Density: 93.073 0.025 0.0% | Atomic density matrices: 11.856 11.856 0.0% | Mix: 3.914 3.914 0.0% | Multipole moments: 1.020 1.020 0.0% | Pseudo density: 76.258 76.242 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 444.026 0.105 0.0% | Atomic: 56.839 0.727 0.0% | XC Correction: 56.112 56.112 0.1% | Calculate atomic Hamiltonians: 6.748 6.748 0.0% | Communicate: 185.951 185.951 0.4% | Hartree integrate/restrict: 4.158 4.158 0.0% | Poisson: 117.749 42.883 0.1% | Communicate bwd 0: 13.557 13.557 0.0% | Communicate bwd 1: 15.180 15.180 0.0% | Communicate fwd 0: 12.818 12.818 0.0% | Communicate fwd 1: 16.136 16.136 0.0% | fft: 8.112 8.112 0.0% | fft2: 9.063 9.063 0.0% | XC 3D grid: 72.052 72.052 0.2% | vbar: 0.423 0.423 0.0% | Orthonormalize: 195.654 0.044 0.0% | calc_s_matrix: 34.730 34.730 0.1% | inverse-cholesky: 86.619 86.619 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 74.255 74.255 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1574.470 1574.470 3.3% || ------------------------------------------------------------------- Total: 47800.821 100.0% Memory usage: 503.25 MiB Date: Thu Nov 25 11:37:45 2021