___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node251.cluster Date: Mon Aug 28 06:10:20 2023 Arch: x86_64 Pid: 165536 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 H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2764248.265035 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: 81.85 MiB Calculator: 229.97 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.03 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 222.50 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.211000 -0.001498 20.172968 ( 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 0.048062 0.027822 23.359722 ( 0.0000, 0.0000, 0.0000) 9 O 3.212153 -0.006147 22.765590 ( 0.0000, 0.0000, 0.0000) 10 O 1.266184 1.550588 21.404061 ( 0.0000, 0.0000, 0.0000) 11 O 5.165356 1.556388 21.422236 ( 0.0000, 0.0000, 0.0000) 12 O 0.049928 0.092761 25.964707 ( 0.0000, 0.0000, 0.0000) 13 O 4.500996 1.558442 24.647238 ( 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 3.204256 3.105719 20.165391 ( 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 0.055417 3.110261 23.356345 ( 0.0000, 0.0000, 0.0000) 23 O 3.214330 3.118220 22.771239 ( 0.0000, 0.0000, 0.0000) 24 O 1.244933 4.660054 21.393479 ( 0.0000, 0.0000, 0.0000) 25 O 5.178815 4.654866 21.404528 ( 0.0000, 0.0000, 0.0000) 26 O 0.040390 3.064559 25.924333 ( 0.0000, 0.0000, 0.0000) 27 O 4.483593 4.660753 24.761985 ( 0.0000, 0.0000, 0.0000) 28 O 2.018945 4.688365 24.820200 ( 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 3.205463 6.222537 20.179068 ( 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 0.042573 6.209251 23.388193 ( 0.0000, 0.0000, 0.0000) 38 O 3.223015 6.212834 22.536435 ( 0.0000, 0.0000, 0.0000) 39 O 1.247641 7.777960 21.413818 ( 0.0000, 0.0000, 0.0000) 40 O 5.178594 7.778919 21.413267 ( 0.0000, 0.0000, 0.0000) 41 O -0.022420 6.235818 25.923324 ( 0.0000, 0.0000, 0.0000) 42 O 4.488854 7.807897 24.739250 ( 0.0000, 0.0000, 0.0000) 43 O 2.010268 7.790381 24.804004 ( 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 0.016846 0.004849 21.393622 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.215024 1.554933 21.492343 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.250757 -0.002741 24.935854 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050649 1.571004 24.625441 ( 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 0.017448 3.103635 21.393468 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211596 4.648061 21.455223 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255401 3.145279 24.926533 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.014399 6.217193 21.522527 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.213578 7.787321 21.465802 ( 0.0000, 0.0000, 0.0000) 68 O 3.472166 6.261585 26.913417 ( 0.0000, 0.0000, 0.0000) 69 O 3.272658 2.957314 26.600059 ( 0.0000, 0.0000, 0.0000) 70 O 3.288509 0.155349 26.611667 ( 0.0000, 0.0000, 0.0000) 71 O 1.996958 1.555403 24.670968 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.299991 6.242562 25.259363 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.078982 4.498178 24.863554 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063320 8.011196 24.883287 ( 0.0000, 0.0000, 0.0000) 75 O -0.163236 6.205945 27.360562 ( 0.0000, 0.0000, 0.0000) 76 H -1.162398 6.177752 27.466240 ( 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 06:12:28 +0.48 +inf -773.846216 3 1 iter: 2 06:13:31 +2.45 -0.97 -3513.878668 36 1 iter: 3 06:14:34 +1.01 -0.47 -447.307597 3 1 iter: 4 06:15:36 +1.32 -0.91 -430.390910 35 1 iter: 5 06:16:39 +1.01 -1.01 -535.666476 34 1 iter: 6 06:17:41 +1.20 -1.00 -461.594768 3 1 iter: 7 06:18:44 +1.50 -1.12 -433.053033 37 1 iter: 8 06:19:46 +1.40 -1.25 -508.177739 36 1 iter: 9 06:20:47 +1.22 -1.28 -535.637703 37 1 iter: 10 06:21:49 +0.98 -1.31 -540.683927 38 1 iter: 11 06:22:52 +0.84 -1.45 -559.344149 4 1 iter: 12 06:23:54 +0.60 -1.41 -563.011879 3 1 iter: 13 06:24:56 +0.47 -1.41 -570.484595 32 1 iter: 14 06:25:59 +0.23 -1.40 -578.101724 3 1 iter: 15 06:27:01 +0.23 -1.32 -586.243747 3 1 iter: 16 06:28:04 -0.12 -1.37 -577.158024 4 1 iter: 17 06:29:05 -0.19 -1.38 -593.083210 37 1 iter: 18 06:30:08 -0.36 -1.34 -598.585059 37 1 iter: 19 06:31:10 -0.64 -1.34 -574.224111 37 1 iter: 20 06:32:11 -0.61 -1.38 -562.703659 36 1 iter: 21 06:33:13 -0.61 -1.40 -574.974275 4 1 iter: 22 06:34:16 -0.88 -1.38 -568.631072 36 1 iter: 23 06:35:19 -1.18 -1.39 -554.827540 4 1 iter: 24 06:36:21 -1.71 -1.55 -552.981996 4 1 iter: 25 06:37:24 -1.98 -1.60 -552.873714 4 1 iter: 26 06:38:27 -1.93 -1.61 -557.909148 3 1 iter: 27 06:39:30 -1.59 -1.51 -562.627696 4 1 iter: 28 06:40:34 -1.86 -1.52 -552.648510 4 1 iter: 29 06:41:36 -1.83 -1.67 -552.443459 4 1 iter: 30 06:42:38 -2.05 -1.80 -552.022176 4 1 iter: 31 06:43:40 -2.28 -1.90 -552.167215 4 1 iter: 32 06:44:43 -2.31 -1.96 -553.727445 3 1 iter: 33 06:45:46 -2.26 -1.85 -552.917723 3 1 iter: 34 06:46:48 -2.58 -2.08 -552.154725 3 1 iter: 35 06:47:51 -2.72 -2.13 -551.580322 2 1 iter: 36 06:48:55 -3.17 -2.44 -551.540794 3 1 iter: 37 06:49:58 -3.06 -2.50 -551.828998 3 1 iter: 38 06:51:00 -3.33 -2.28 -551.497549 3 1 iter: 39 06:52:03 -3.33 -2.59 -551.536399 3 1 iter: 40 06:53:06 -3.23 -2.51 -551.446297 3 1 iter: 41 06:54:08 -3.46 -2.76 -551.417360 3 1 iter: 42 06:55:11 -4.01 -2.88 -551.422430 2 1 iter: 43 06:56:13 -4.12 -2.93 -551.414841 3 1 iter: 44 06:57:16 -4.42 -3.02 -551.417781 3 1 iter: 45 06:58:19 -4.55 -2.99 -551.430532 3 1 iter: 46 06:59:22 -4.80 -3.02 -551.422822 3 1 iter: 47 07:00:25 -4.99 -3.18 -551.420216 3 1 iter: 48 07:01:28 -5.07 -3.32 -551.417606 3 1 iter: 49 07:02:30 -5.14 -3.58 -551.419469 2 1 iter: 50 07:03:33 -5.40 -3.46 -551.414748 2 1 iter: 51 07:04:36 -5.87 -3.59 -551.415778 2 1 iter: 52 07:05:39 -5.76 -3.88 -551.415618 2 1 iter: 53 07:06:40 -5.85 -3.98 -551.415845 2 1 iter: 54 07:07:43 -6.20 -4.01 -551.415505 2 1 iter: 55 07:08:46 -6.43 -3.96 -551.416069 2 1 iter: 56 07:09:49 -6.74 -4.11 -551.415983 2 1 iter: 57 07:10:51 -7.00 -4.11 -551.416152 2 1 iter: 58 07:11:53 -7.21 -4.15 -551.416284 2 1 iter: 59 07:12:56 -6.88 -4.19 -551.416115 2 1 iter: 60 07:13:58 -6.95 -4.22 -551.416140 2 1 iter: 61 07:15:00 -7.07 -4.29 -551.416363 2 1 iter: 62 07:16:03 -7.46 -4.28 -551.416102 2 1 Converged after 62 iterations. Dipole moment: (-71.765499, -62.156502, -0.477753) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +440.601754 Potential: -608.733043 External: +0.000000 XC: -408.528593 Entropy (-ST): -1.723210 Local: +26.105385 -------------------------- Free energy: -552.277707 Extrapolated: -551.416102 Dipole-layer corrected work functions: 5.687184, 7.136646 eV Fermi level: -6.41192 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.51158 0.48693 0 341 -6.43964 0.37925 0 342 -6.39288 0.30171 0 343 -6.35125 0.23522 1 340 -6.46841 0.42507 1 341 -6.45096 0.39760 1 342 -6.44128 0.38193 1 343 -6.41029 0.33063 No gap Forces in eV/Ang: 0 O 0.00105 0.02927 -0.38502 1 O -0.00632 -0.01334 0.51274 2 O -0.46561 0.00028 -0.67191 3 O 0.46426 0.00054 -0.67279 4 O -0.01876 0.03819 0.01396 5 O 0.02027 0.09416 0.17401 6 O -0.00019 -0.00191 -0.07869 7 O 0.00312 -0.00757 -0.06190 8 O 0.00395 -0.03284 0.09463 9 O -0.00545 0.03207 -0.01240 10 O -0.02567 0.03987 0.01620 11 O -0.01457 0.00661 -0.00528 12 O -0.03844 -0.04602 -0.03875 13 O -0.03379 0.08988 -0.02283 14 O 0.00082 -0.03172 -0.38129 15 O -0.00187 0.01582 0.49995 16 O -0.45615 -0.00814 -0.66172 17 O 0.45615 -0.00748 -0.66258 18 O 0.02778 0.01634 0.04556 19 O 0.01469 -0.11707 0.15533 20 O -0.03588 -0.00694 -0.04254 21 O 0.03960 -0.00761 -0.02919 22 O -0.01867 -0.04144 0.09576 23 O -0.03858 -0.00197 0.00297 24 O 0.06035 0.00986 0.10327 25 O -0.05028 0.04119 0.16791 26 O 0.04056 -0.02263 0.04843 27 O 0.10102 -0.05795 -0.08038 28 O 0.00570 0.02289 0.01279 29 O 0.00072 0.00204 -0.36829 30 O -0.00178 0.00118 0.54513 31 O -0.45630 0.00769 -0.66092 32 O 0.45561 0.00680 -0.66201 33 O 0.02919 -0.03096 -0.06837 34 O 0.01231 0.02492 0.64935 35 O -0.03246 0.00919 -0.05102 36 O 0.03840 0.01588 -0.02884 37 O 0.00249 -0.02299 -0.23577 38 O -0.02137 0.01149 -0.00313 39 O -0.02651 -0.02310 0.05227 40 O 0.00671 -0.03008 0.13770 41 O 0.00087 0.06717 0.04070 42 O 0.05076 0.03180 -0.01352 43 O -0.02271 -0.09363 0.07162 44 O -0.00048 0.01212 1.42480 45 O -0.00067 -0.01107 1.42694 46 O 0.00005 0.00024 1.39399 47 Ru -0.00056 -0.00041 1.65778 48 Ru 0.00411 -0.00167 -2.40987 49 Ru 0.02249 0.07509 0.38061 50 Ru -0.00775 0.00856 -0.37672 51 Ru -0.01467 -0.00681 0.04365 52 Ru -0.05090 0.02169 -0.05568 53 Ru 0.02442 -0.00118 -0.05694 54 Ru -0.00146 0.01777 -0.03712 55 Ru -0.00079 0.00173 1.65530 56 Ru 0.00156 0.04793 -2.38183 57 Ru 0.00526 -0.09124 0.33443 58 Ru 0.00069 0.29971 -0.26174 59 Ru -0.01229 0.02919 0.01366 60 Ru 0.00730 -0.00090 0.04761 61 Ru 0.01982 -0.00880 -0.04413 62 Ru -0.00019 -0.00165 1.63852 63 Ru 0.00366 -0.04826 -2.37844 64 Ru 0.00544 0.00454 0.33135 65 Ru -0.00761 -0.31135 -0.25452 66 Ru 0.01656 -0.01709 0.01265 67 Ru -0.00874 -0.02521 -0.04970 68 O 0.01752 -0.05381 -0.04583 69 O -0.03028 0.03228 -0.03975 70 O -0.05944 -0.01131 -0.06754 71 O 0.00336 0.07263 0.03749 72 Ti -0.08340 0.02202 -0.04930 73 Ti -0.06181 -0.09609 0.04094 74 Ti 0.03429 0.03374 -0.07108 75 O -0.04872 -0.03185 0.06066 76 H 0.08607 0.06026 -0.18118 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.210732 -0.000952 20.173167 ( 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 0.048118 0.027352 23.361073 ( 0.0000, 0.0000, 0.0000) 9 O 3.212076 -0.005689 22.765413 ( 0.0000, 0.0000, 0.0000) 10 O 1.265817 1.551157 21.404292 ( 0.0000, 0.0000, 0.0000) 11 O 5.165147 1.556482 21.422161 ( 0.0000, 0.0000, 0.0000) 12 O 0.049379 0.092104 25.964153 ( 0.0000, 0.0000, 0.0000) 13 O 4.500513 1.559726 24.646912 ( 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 3.204653 3.105953 20.166041 ( 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 0.055151 3.109669 23.357712 ( 0.0000, 0.0000, 0.0000) 23 O 3.213778 3.118191 22.771282 ( 0.0000, 0.0000, 0.0000) 24 O 1.245795 4.660195 21.394954 ( 0.0000, 0.0000, 0.0000) 25 O 5.178097 4.655455 21.406926 ( 0.0000, 0.0000, 0.0000) 26 O 0.040969 3.064235 25.925024 ( 0.0000, 0.0000, 0.0000) 27 O 4.485036 4.659925 24.760837 ( 0.0000, 0.0000, 0.0000) 28 O 2.019027 4.688692 24.820383 ( 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 3.205880 6.222095 20.178091 ( 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 0.042608 6.208923 23.384825 ( 0.0000, 0.0000, 0.0000) 38 O 3.222710 6.212998 22.536391 ( 0.0000, 0.0000, 0.0000) 39 O 1.247262 7.777630 21.414565 ( 0.0000, 0.0000, 0.0000) 40 O 5.178690 7.778489 21.415234 ( 0.0000, 0.0000, 0.0000) 41 O -0.022407 6.236778 25.923905 ( 0.0000, 0.0000, 0.0000) 42 O 4.489579 7.808351 24.739057 ( 0.0000, 0.0000, 0.0000) 43 O 2.009944 7.789043 24.805027 ( 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 0.016637 0.004752 21.394246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214296 1.555243 21.491547 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.251106 -0.002758 24.935041 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050628 1.571258 24.624910 ( 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 0.017272 3.104051 21.393663 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.211700 4.648048 21.455903 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255684 3.145153 24.925903 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.014636 6.216949 21.522708 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.213453 7.786960 21.465092 ( 0.0000, 0.0000, 0.0000) 68 O 3.472416 6.260816 26.912762 ( 0.0000, 0.0000, 0.0000) 69 O 3.272225 2.957775 26.599491 ( 0.0000, 0.0000, 0.0000) 70 O 3.287660 0.155187 26.610702 ( 0.0000, 0.0000, 0.0000) 71 O 1.997006 1.556441 24.671503 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.298799 6.242877 25.258659 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.078099 4.496806 24.864138 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.063810 8.011678 24.882272 ( 0.0000, 0.0000, 0.0000) 75 O -0.163932 6.205490 27.361428 ( 0.0000, 0.0000, 0.0000) 76 H -1.161169 6.178612 27.463652 ( 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 07:18:31 -3.62 +inf -551.665109 3 1 iter: 2 07:19:34 -2.21 -2.45 -572.463515 3 1 iter: 3 07:20:37 -2.47 -1.49 -551.624846 4 1 iter: 4 07:21:39 -2.95 -2.51 -551.431543 3 1 iter: 5 07:22:42 -3.64 -3.42 -551.428273 3 1 iter: 6 07:23:45 -4.12 -3.41 -551.425671 3 1 iter: 7 07:24:48 -4.63 -3.65 -551.422194 3 1 iter: 8 07:25:51 -4.94 -3.71 -551.420063 3 1 iter: 9 07:26:55 -5.04 -3.55 -551.423282 2 1 iter: 10 07:27:57 -5.52 -3.68 -551.420516 2 1 iter: 11 07:29:00 -5.60 -3.77 -551.421329 2 1 iter: 12 07:30:02 -5.80 -4.02 -551.421782 2 1 iter: 13 07:31:05 -6.25 -4.01 -551.421071 2 1 iter: 14 07:32:08 -6.25 -4.24 -551.421354 2 1 iter: 15 07:33:10 -6.18 -4.16 -551.421118 2 1 iter: 16 07:34:13 -6.36 -4.35 -551.420084 2 1 iter: 17 07:35:16 -6.64 -3.95 -551.420895 2 1 iter: 18 07:36:18 -7.05 -4.64 -551.420969 2 1 iter: 19 07:37:20 -7.39 -4.62 -551.420916 2 1 iter: 20 07:38:24 -7.64 -4.74 -551.420861 2 1 Converged after 20 iterations. Dipole moment: (-71.719277, -62.171936, -0.479877) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +440.345737 Potential: -608.449524 External: +0.000000 XC: -408.599851 Entropy (-ST): -1.722914 Local: +26.144234 -------------------------- Free energy: -552.282318 Extrapolated: -551.420861 Dipole-layer corrected work functions: 5.686258, 7.142163 eV Fermi level: -6.41421 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.51427 0.48745 0 341 -6.44240 0.38001 0 342 -6.39517 0.30169 0 343 -6.35332 0.23487 1 340 -6.47022 0.42432 1 341 -6.45317 0.39746 1 342 -6.44392 0.38249 1 343 -6.41286 0.33109 No gap Forces in eV/Ang: 0 O 0.00104 0.02990 -0.38430 1 O -0.00619 -0.01417 0.50791 2 O -0.46688 0.00009 -0.66920 3 O 0.46554 0.00032 -0.67024 4 O -0.01592 0.02840 0.01111 5 O 0.01930 0.09093 0.18092 6 O -0.00319 -0.00182 -0.07899 7 O 0.00628 -0.00675 -0.06165 8 O 0.00491 -0.02534 0.06601 9 O -0.00982 0.02851 -0.02101 10 O -0.03080 0.03500 0.01405 11 O -0.01188 0.00643 -0.00293 12 O -0.03686 -0.03701 -0.03248 13 O -0.02341 0.07166 -0.02514 14 O 0.00085 -0.03252 -0.38050 15 O -0.00214 0.01574 0.49648 16 O -0.45732 -0.00766 -0.65904 17 O 0.45740 -0.00722 -0.66016 18 O 0.02702 0.01541 0.03598 19 O 0.01394 -0.11163 0.16106 20 O -0.03772 -0.00802 -0.04417 21 O 0.04167 -0.00849 -0.03015 22 O -0.01583 -0.03313 0.06788 23 O -0.03555 -0.00259 -0.00494 24 O 0.04172 0.00322 0.09002 25 O -0.03580 0.03010 0.14608 26 O 0.03812 -0.02184 0.05731 27 O 0.07836 -0.03934 -0.07506 28 O 0.00333 0.02008 0.01136 29 O 0.00068 0.00212 -0.36824 30 O -0.00219 0.00154 0.54078 31 O -0.45757 0.00747 -0.65827 32 O 0.45696 0.00672 -0.65952 33 O 0.02921 -0.02820 -0.04892 34 O 0.01208 0.02245 0.65088 35 O -0.03530 0.01060 -0.05147 36 O 0.04129 0.01624 -0.02940 37 O 0.01158 -0.01656 -0.17741 38 O -0.02085 0.01443 0.00279 39 O -0.02077 -0.01878 0.03774 40 O 0.01260 -0.02484 0.11366 41 O 0.01354 0.04579 0.02557 42 O 0.03653 0.02014 -0.01074 43 O -0.00499 -0.08397 0.06627 44 O -0.00047 0.01132 1.43460 45 O -0.00058 -0.01108 1.43724 46 O 0.00001 0.00077 1.40429 47 Ru -0.00061 -0.00122 1.66239 48 Ru 0.00419 -0.00226 -2.40183 49 Ru 0.02232 0.07615 0.38107 50 Ru -0.00793 0.00695 -0.37435 51 Ru -0.01525 0.00065 0.03756 52 Ru -0.03996 0.01852 -0.03725 53 Ru 0.01637 -0.00781 -0.06630 54 Ru -0.00004 0.00523 -0.00736 55 Ru -0.00079 0.00201 1.65997 56 Ru 0.00172 0.04896 -2.37511 57 Ru 0.00631 -0.08911 0.33928 58 Ru 0.00044 0.30164 -0.26249 59 Ru -0.01502 0.02605 0.02367 60 Ru 0.00562 -0.00152 0.03729 61 Ru 0.01031 0.00756 -0.03525 62 Ru -0.00015 -0.00103 1.64330 63 Ru 0.00362 -0.04842 -2.37229 64 Ru 0.00602 0.00377 0.32575 65 Ru -0.00740 -0.31114 -0.25469 66 Ru 0.01005 -0.01288 -0.01783 67 Ru -0.00853 -0.01186 -0.03659 68 O 0.01591 -0.05066 -0.06364 69 O -0.02666 0.03756 -0.03897 70 O -0.05794 -0.00978 -0.05886 71 O -0.00032 0.05787 0.02934 72 Ti -0.05435 0.00981 -0.03192 73 Ti -0.04159 -0.06980 0.05255 74 Ti 0.03019 0.02249 -0.04809 75 O 0.02394 -0.03144 0.03872 76 H 0.00837 0.05702 -0.15557 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209442 0.001409 20.174078 ( 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 0.048493 0.025261 23.366637 ( 0.0000, 0.0000, 0.0000) 9 O 3.211358 -0.003398 22.763867 ( 0.0000, 0.0000, 0.0000) 10 O 1.263456 1.553976 21.405426 ( 0.0000, 0.0000, 0.0000) 11 O 5.164177 1.556991 21.421900 ( 0.0000, 0.0000, 0.0000) 12 O 0.046455 0.089074 25.961515 ( 0.0000, 0.0000, 0.0000) 13 O 4.498538 1.565602 24.644961 ( 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 3.206791 3.107178 20.168997 ( 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 0.053868 3.106954 23.363413 ( 0.0000, 0.0000, 0.0000) 23 O 3.210940 3.117995 22.770993 ( 0.0000, 0.0000, 0.0000) 24 O 1.249317 4.660533 21.402213 ( 0.0000, 0.0000, 0.0000) 25 O 5.175094 4.657966 21.418710 ( 0.0000, 0.0000, 0.0000) 26 O 0.044003 3.062505 25.929426 ( 0.0000, 0.0000, 0.0000) 27 O 4.491496 4.656590 24.754857 ( 0.0000, 0.0000, 0.0000) 28 O 2.019319 4.690309 24.821296 ( 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 3.208181 6.219838 20.173991 ( 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 0.043405 6.207537 23.370110 ( 0.0000, 0.0000, 0.0000) 38 O 3.221061 6.214098 22.536535 ( 0.0000, 0.0000, 0.0000) 39 O 1.245553 7.776096 21.417722 ( 0.0000, 0.0000, 0.0000) 40 O 5.179607 7.776466 21.424492 ( 0.0000, 0.0000, 0.0000) 41 O -0.021502 6.240656 25.926111 ( 0.0000, 0.0000, 0.0000) 42 O 4.492637 7.810086 24.738176 ( 0.0000, 0.0000, 0.0000) 43 O 2.009326 7.782306 24.810315 ( 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 0.015443 0.004708 21.397282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211010 1.556741 21.488379 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.252498 -0.003289 24.929937 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050607 1.571829 24.623953 ( 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 0.016124 3.106143 21.395401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212164 4.647936 21.458971 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.256617 3.145541 24.923013 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015510 6.215881 21.521690 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.212779 7.785857 21.462044 ( 0.0000, 0.0000, 0.0000) 68 O 3.473690 6.256786 26.907975 ( 0.0000, 0.0000, 0.0000) 69 O 3.270079 2.960667 26.596411 ( 0.0000, 0.0000, 0.0000) 70 O 3.283078 0.154398 26.605956 ( 0.0000, 0.0000, 0.0000) 71 O 1.997027 1.561187 24.673918 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.294150 6.243804 25.255924 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.074566 4.490974 24.868131 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.066240 8.013592 24.878192 ( 0.0000, 0.0000, 0.0000) 75 O -0.162968 6.203007 27.364757 ( 0.0000, 0.0000, 0.0000) 76 H -1.159523 6.183145 27.451072 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:40:51 -2.46 +inf -551.707541 3 1 iter: 2 07:41:54 -2.09 -2.42 -571.721716 35 1 iter: 3 07:42:56 -2.36 -1.50 -551.621662 4 1 iter: 4 07:43:59 -2.78 -2.61 -551.468161 4 1 iter: 5 07:45:01 -3.63 -2.94 -551.459833 3 1 iter: 6 07:46:05 -4.17 -2.96 -551.440778 3 1 iter: 7 07:47:07 -4.50 -3.28 -551.434239 3 1 iter: 8 07:48:09 -4.71 -3.39 -551.431772 2 1 iter: 9 07:49:12 -4.82 -3.26 -551.437338 3 1 iter: 10 07:50:13 -5.14 -3.32 -551.432018 3 1 iter: 11 07:51:16 -5.05 -3.60 -551.433401 3 1 iter: 12 07:52:18 -5.10 -3.54 -551.432232 3 1 iter: 13 07:53:20 -5.31 -3.66 -551.431879 2 1 iter: 14 07:54:23 -5.52 -3.77 -551.429825 2 1 iter: 15 07:55:25 -5.97 -3.69 -551.431199 2 1 iter: 16 07:56:28 -6.21 -4.01 -551.430782 2 1 iter: 17 07:57:31 -6.43 -4.20 -551.430859 2 1 iter: 18 07:58:34 -6.70 -4.22 -551.430775 2 1 iter: 19 07:59:36 -6.80 -4.26 -551.431097 2 1 iter: 20 08:00:38 -6.99 -4.22 -551.430545 2 1 iter: 21 08:01:40 -7.07 -4.24 -551.430970 2 1 iter: 22 08:02:43 -7.01 -4.33 -551.431046 2 1 iter: 23 08:03:46 -6.94 -4.34 -551.430767 2 1 iter: 24 08:04:48 -7.04 -4.58 -551.430835 2 1 iter: 25 08:05:51 -7.29 -4.49 -551.430950 2 1 iter: 26 08:06:53 -7.43 -4.53 -551.430639 2 1 Converged after 26 iterations. Dipole moment: (-71.736463, -62.241212, -0.484933) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.735604 Potential: -609.590996 External: +0.000000 XC: -408.859564 Entropy (-ST): -1.723644 Local: +26.146139 -------------------------- Free energy: -552.292462 Extrapolated: -551.430639 Dipole-layer corrected work functions: 5.687129, 7.158373 eV Fermi level: -6.42275 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52238 0.48689 0 341 -6.45166 0.38118 0 342 -6.40458 0.30313 0 343 -6.36194 0.23499 1 340 -6.47748 0.42234 1 341 -6.46208 0.39805 1 342 -6.45343 0.38406 1 343 -6.42118 0.33071 No gap Forces in eV/Ang: 0 O 0.00130 0.03464 -0.38330 1 O -0.00557 -0.01562 0.50454 2 O -0.46687 0.00011 -0.67042 3 O 0.46544 0.00027 -0.67162 4 O 0.00021 -0.01148 -0.01979 5 O 0.01527 0.08149 0.21506 6 O -0.00672 -0.00101 -0.07874 7 O 0.01044 -0.00336 -0.05910 8 O 0.00440 0.01401 -0.05592 9 O -0.01869 -0.00527 -0.01658 10 O -0.02782 0.01469 -0.00242 11 O -0.01585 0.00747 0.00438 12 O -0.02618 0.01115 0.00361 13 O 0.03914 -0.02173 -0.02166 14 O 0.00105 -0.03711 -0.38149 15 O -0.00362 0.01432 0.49795 16 O -0.45622 -0.00735 -0.66033 17 O 0.45626 -0.00698 -0.66160 18 O 0.01446 0.00584 -0.02618 19 O 0.01075 -0.09453 0.19218 20 O -0.03386 -0.01231 -0.04938 21 O 0.03903 -0.01182 -0.03259 22 O -0.00440 0.01060 -0.06126 23 O -0.00758 0.00501 -0.00063 24 O -0.01079 -0.02405 0.03412 25 O 0.04849 -0.02094 0.00859 26 O 0.01092 -0.02062 0.07254 27 O -0.02616 0.03725 -0.05122 28 O -0.01893 0.00006 -0.01384 29 O 0.00031 0.00202 -0.37041 30 O -0.00355 0.00152 0.54010 31 O -0.45651 0.00722 -0.65959 32 O 0.45609 0.00667 -0.66090 33 O 0.01234 -0.01239 0.03775 34 O 0.01063 0.01329 0.65654 35 O -0.03577 0.01547 -0.05075 36 O 0.04177 0.01733 -0.02844 37 O 0.01759 0.01777 0.08378 38 O -0.01218 0.02319 -0.00160 39 O 0.01828 0.00852 -0.02452 40 O 0.00438 -0.00219 0.03584 41 O 0.07371 -0.03900 -0.04785 42 O -0.01464 -0.02871 -0.01830 43 O 0.03070 -0.02292 0.01271 44 O -0.00052 0.01312 1.42899 45 O -0.00046 -0.01341 1.43286 46 O -0.00008 0.00021 1.40006 47 Ru -0.00063 -0.00110 1.66037 48 Ru 0.00423 -0.00329 -2.40480 49 Ru 0.02034 0.08435 0.37604 50 Ru -0.00826 0.00084 -0.36507 51 Ru -0.01566 0.01284 0.01231 52 Ru -0.00666 0.01562 0.01266 53 Ru -0.00262 -0.01086 -0.06461 54 Ru 0.00249 -0.00386 0.06908 55 Ru -0.00080 0.00143 1.65899 56 Ru 0.00220 0.05045 -2.38127 57 Ru 0.01233 -0.08047 0.34930 58 Ru -0.00074 0.30335 -0.27411 59 Ru -0.01945 0.00321 0.05777 60 Ru -0.00299 0.00898 0.01754 61 Ru -0.01843 0.03983 -0.02724 62 Ru -0.00041 -0.00039 1.64136 63 Ru 0.00351 -0.04755 -2.37750 64 Ru 0.01025 -0.00216 0.29985 65 Ru -0.00578 -0.30506 -0.26069 66 Ru -0.00854 0.01417 -0.07070 67 Ru -0.00344 0.01027 0.01647 68 O 0.02032 -0.02091 -0.00125 69 O -0.00696 0.02823 -0.00906 70 O -0.04325 -0.00026 -0.05425 71 O -0.02158 -0.01264 -0.00745 72 Ti 0.04977 -0.03271 -0.06632 73 Ti 0.03586 0.01070 0.07244 74 Ti 0.00916 -0.03767 0.03574 75 O 0.02132 -0.03308 -0.05583 76 H -0.06706 0.04163 -0.02940 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209354 0.001431 20.173864 ( 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 0.048574 0.025301 23.366300 ( 0.0000, 0.0000, 0.0000) 9 O 3.211066 -0.003317 22.763572 ( 0.0000, 0.0000, 0.0000) 10 O 1.262936 1.554379 21.405470 ( 0.0000, 0.0000, 0.0000) 11 O 5.163881 1.557130 21.421937 ( 0.0000, 0.0000, 0.0000) 12 O 0.045896 0.089010 25.961379 ( 0.0000, 0.0000, 0.0000) 13 O 4.498931 1.565728 24.644542 ( 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 3.207132 3.107340 20.168845 ( 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 0.053715 3.106904 23.363006 ( 0.0000, 0.0000, 0.0000) 23 O 3.210645 3.118057 22.771000 ( 0.0000, 0.0000, 0.0000) 24 O 1.249458 4.660239 21.403200 ( 0.0000, 0.0000, 0.0000) 25 O 5.175540 4.657868 21.419646 ( 0.0000, 0.0000, 0.0000) 26 O 0.044355 3.062101 25.930693 ( 0.0000, 0.0000, 0.0000) 27 O 4.491614 4.656839 24.753738 ( 0.0000, 0.0000, 0.0000) 28 O 2.019077 4.690421 24.821161 ( 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 3.208498 6.219512 20.174196 ( 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 0.043667 6.207679 23.370158 ( 0.0000, 0.0000, 0.0000) 38 O 3.220784 6.214484 22.536496 ( 0.0000, 0.0000, 0.0000) 39 O 1.245685 7.776105 21.417627 ( 0.0000, 0.0000, 0.0000) 40 O 5.179701 7.776289 21.425671 ( 0.0000, 0.0000, 0.0000) 41 O -0.020448 6.240427 25.925628 ( 0.0000, 0.0000, 0.0000) 42 O 4.492675 7.809831 24.737849 ( 0.0000, 0.0000, 0.0000) 43 O 2.009652 7.781526 24.810843 ( 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 0.015149 0.004857 21.397669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210668 1.557069 21.488288 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.252580 -0.003449 24.928742 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050635 1.571862 24.624754 ( 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 0.015788 3.106331 21.396289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212157 4.648060 21.459453 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.256451 3.146064 24.922410 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015469 6.216000 21.520748 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.212687 7.785880 21.462037 ( 0.0000, 0.0000, 0.0000) 68 O 3.474064 6.256228 26.907738 ( 0.0000, 0.0000, 0.0000) 69 O 3.269833 2.961225 26.596090 ( 0.0000, 0.0000, 0.0000) 70 O 3.282174 0.154339 26.604855 ( 0.0000, 0.0000, 0.0000) 71 O 1.996736 1.561359 24.673994 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.294453 6.243446 25.254737 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.074776 4.490659 24.869360 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.066537 8.013219 24.878355 ( 0.0000, 0.0000, 0.0000) 75 O -0.162909 6.202382 27.364256 ( 0.0000, 0.0000, 0.0000) 76 H -1.160052 6.184030 27.449775 ( 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 08:09:22 -3.88 +inf -551.618066 3 1 iter: 2 08:10:24 -2.34 -2.51 -568.001220 3 1 iter: 3 08:11:25 -2.62 -1.53 -551.621966 4 1 iter: 4 08:12:28 -3.09 -2.50 -551.440107 3 1 iter: 5 08:13:30 -3.69 -3.50 -551.438889 2 1 iter: 6 08:14:32 -4.24 -3.65 -551.436415 3 1 iter: 7 08:15:35 -4.69 -3.68 -551.434285 2 1 iter: 8 08:16:37 -5.02 -3.82 -551.431500 3 1 iter: 9 08:17:39 -5.37 -3.63 -551.432104 2 1 iter: 10 08:18:42 -5.61 -3.89 -551.432234 2 1 iter: 11 08:19:44 -5.73 -4.04 -551.432540 2 1 iter: 12 08:20:46 -6.09 -4.34 -551.432580 2 1 iter: 13 08:21:49 -6.33 -4.34 -551.432449 2 1 iter: 14 08:22:51 -6.63 -4.40 -551.431819 2 1 iter: 15 08:23:53 -6.62 -4.12 -551.432492 2 1 iter: 16 08:24:56 -6.90 -4.43 -551.432213 2 1 iter: 17 08:25:59 -7.13 -4.74 -551.432125 2 1 iter: 18 08:27:01 -7.39 -4.77 -551.432267 2 1 iter: 19 08:28:03 -7.66 -4.80 -551.432175 2 1 Converged after 19 iterations. Dipole moment: (-71.793324, -62.248412, -0.485925) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.606231 Potential: -609.488095 External: +0.000000 XC: -408.834539 Entropy (-ST): -1.723263 Local: +26.145859 -------------------------- Free energy: -552.293807 Extrapolated: -551.432175 Dipole-layer corrected work functions: 5.686409, 7.160662 eV Fermi level: -6.42354 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52341 0.48720 0 341 -6.45258 0.38141 0 342 -6.40562 0.30356 0 343 -6.36201 0.23391 1 340 -6.47817 0.42219 1 341 -6.46267 0.39774 1 342 -6.45444 0.38443 1 343 -6.42207 0.33089 No gap Forces in eV/Ang: 0 O 0.00127 0.03489 -0.38245 1 O -0.00557 -0.01584 0.50380 2 O -0.46773 0.00025 -0.66951 3 O 0.46630 0.00038 -0.67073 4 O 0.00002 -0.00688 -0.01045 5 O 0.01308 0.08001 0.21760 6 O -0.00558 -0.00132 -0.07893 7 O 0.00935 -0.00302 -0.05905 8 O 0.00841 0.01387 -0.02665 9 O -0.02218 0.00072 -0.00688 10 O -0.02147 0.01723 -0.00122 11 O -0.01594 0.00688 0.00430 12 O -0.03067 0.00606 0.00538 13 O 0.02134 -0.00904 -0.01821 14 O 0.00111 -0.03700 -0.38110 15 O -0.00388 0.01438 0.49798 16 O -0.45705 -0.00723 -0.65942 17 O 0.45708 -0.00686 -0.66075 18 O 0.01278 0.00553 -0.01202 19 O 0.00954 -0.09049 0.19985 20 O -0.03350 -0.01207 -0.04908 21 O 0.03880 -0.01157 -0.03125 22 O -0.00315 -0.00201 -0.01674 23 O -0.01010 0.00739 0.00289 24 O -0.00997 -0.01864 0.02975 25 O 0.03592 -0.01221 0.01071 26 O 0.01097 -0.01850 0.07567 27 O -0.00444 0.02462 -0.05003 28 O -0.01104 0.00611 -0.01552 29 O 0.00016 0.00176 -0.37008 30 O -0.00372 0.00129 0.53933 31 O -0.45733 0.00699 -0.65867 32 O 0.45696 0.00645 -0.66002 33 O 0.01247 -0.00679 0.02793 34 O 0.01008 0.01118 0.65930 35 O -0.03575 0.01537 -0.04898 36 O 0.04199 0.01649 -0.02716 37 O 0.01939 0.02119 0.04065 38 O -0.01302 0.01982 0.00453 39 O 0.01265 0.00895 -0.02967 40 O 0.00095 0.00197 0.03004 41 O 0.06670 -0.03433 -0.04074 42 O -0.00558 -0.02157 -0.02118 43 O 0.02104 -0.03261 0.01222 44 O -0.00056 0.01282 1.43300 45 O -0.00045 -0.01282 1.43693 46 O -0.00005 -0.00016 1.40379 47 Ru -0.00066 -0.00126 1.66282 48 Ru 0.00429 -0.00313 -2.40126 49 Ru 0.02045 0.08377 0.37593 50 Ru -0.00800 0.00149 -0.36277 51 Ru -0.00971 0.01040 0.00252 52 Ru -0.00752 0.00933 0.00809 53 Ru -0.00139 -0.00496 -0.04853 54 Ru 0.00452 -0.00146 0.05051 55 Ru -0.00083 0.00185 1.66150 56 Ru 0.00233 0.05073 -2.37879 57 Ru 0.01355 -0.07836 0.34934 58 Ru -0.00056 0.30019 -0.27209 59 Ru -0.01003 -0.00578 0.03577 60 Ru 0.00004 0.00149 0.00528 61 Ru -0.01238 0.01720 -0.00840 62 Ru -0.00046 -0.00063 1.64401 63 Ru 0.00350 -0.04784 -2.37438 64 Ru 0.01110 -0.00288 0.30613 65 Ru -0.00537 -0.30247 -0.26017 66 Ru -0.00153 0.01087 -0.02703 67 Ru -0.00168 0.01418 0.01128 68 O 0.02610 -0.02898 -0.03857 69 O -0.00572 0.02917 -0.02329 70 O -0.04257 -0.00060 -0.05594 71 O -0.01610 -0.00269 -0.00906 72 Ti 0.04579 -0.02596 -0.01605 73 Ti 0.02661 0.00590 0.05575 74 Ti 0.01053 -0.03283 0.02253 75 O -0.00074 -0.02376 -0.06217 76 H -0.05386 0.04295 -0.03248 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208108 0.002578 20.172580 ( 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 0.049817 0.025187 23.366354 ( 0.0000, 0.0000, 0.0000) 9 O 3.207591 -0.001459 22.760814 ( 0.0000, 0.0000, 0.0000) 10 O 1.257415 1.559431 21.406301 ( 0.0000, 0.0000, 0.0000) 11 O 5.160578 1.558644 21.422250 ( 0.0000, 0.0000, 0.0000) 12 O 0.039047 0.087211 25.959441 ( 0.0000, 0.0000, 0.0000) 13 O 4.501181 1.569440 24.639967 ( 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 3.211069 3.109305 20.169070 ( 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 0.051905 3.104772 23.363506 ( 0.0000, 0.0000, 0.0000) 23 O 3.206691 3.118819 22.771217 ( 0.0000, 0.0000, 0.0000) 24 O 1.251804 4.657671 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.178474 4.658120 21.432440 ( 0.0000, 0.0000, 0.0000) 26 O 0.048766 3.057657 25.945158 ( 0.0000, 0.0000, 0.0000) 27 O 4.496043 4.657663 24.740762 ( 0.0000, 0.0000, 0.0000) 28 O 2.017240 4.692434 24.819876 ( 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 3.212374 6.215987 20.174586 ( 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 0.046742 6.209053 23.363831 ( 0.0000, 0.0000, 0.0000) 38 O 3.217441 6.218504 22.536617 ( 0.0000, 0.0000, 0.0000) 39 O 1.246198 7.775849 21.417030 ( 0.0000, 0.0000, 0.0000) 40 O 5.180682 7.774267 21.439701 ( 0.0000, 0.0000, 0.0000) 41 O -0.009837 6.239345 25.921693 ( 0.0000, 0.0000, 0.0000) 42 O 4.494485 7.808152 24.734054 ( 0.0000, 0.0000, 0.0000) 43 O 2.012199 7.771047 24.817604 ( 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 0.012249 0.006232 21.401694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206267 1.560355 21.486261 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.253842 -0.004821 24.916261 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051077 1.572470 24.631499 ( 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 0.012715 3.108123 21.404292 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212423 4.648744 21.464255 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255399 3.149936 24.916891 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015772 6.216716 21.513897 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211703 7.786175 21.460835 ( 0.0000, 0.0000, 0.0000) 68 O 3.478676 6.248835 26.901187 ( 0.0000, 0.0000, 0.0000) 69 O 3.266847 2.967816 26.590919 ( 0.0000, 0.0000, 0.0000) 70 O 3.271726 0.153510 26.592192 ( 0.0000, 0.0000, 0.0000) 71 O 1.994139 1.565057 24.675254 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.296179 6.240450 25.245633 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.075410 4.485643 24.881864 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.070313 8.010199 24.878080 ( 0.0000, 0.0000, 0.0000) 75 O -0.163373 6.195988 27.359416 ( 0.0000, 0.0000, 0.0000) 76 H -1.164432 6.194411 27.432999 ( 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 08:30:32 -2.08 +inf -551.567379 3 1 iter: 2 08:31:35 -2.28 -2.56 -561.788838 3 1 iter: 3 08:32:37 -2.59 -1.59 -551.471798 4 1 iter: 4 08:33:40 -3.17 -2.92 -551.518528 3 1 iter: 5 08:34:42 -3.98 -2.71 -551.463238 2 1 iter: 6 08:35:45 -4.31 -3.06 -551.448852 3 1 iter: 7 08:36:48 -4.56 -3.09 -551.443682 3 1 iter: 8 08:37:51 -4.65 -3.13 -551.443389 2 1 iter: 9 08:38:55 -4.84 -2.98 -551.437880 3 1 iter: 10 08:39:58 -4.98 -3.43 -551.438177 2 1 iter: 11 08:41:00 -5.00 -3.45 -551.435350 2 1 iter: 12 08:42:03 -4.88 -3.26 -551.439607 3 1 iter: 13 08:43:05 -5.27 -3.45 -551.437723 3 1 iter: 14 08:44:07 -5.35 -3.54 -551.434755 3 1 iter: 15 08:45:10 -5.71 -3.76 -551.435001 2 1 iter: 16 08:46:13 -5.86 -3.92 -551.435900 2 1 iter: 17 08:47:16 -6.30 -4.02 -551.435347 2 1 iter: 18 08:48:19 -6.59 -4.19 -551.435746 2 1 iter: 19 08:49:23 -6.75 -4.16 -551.435779 2 1 iter: 20 08:50:25 -6.79 -4.11 -551.435431 2 1 iter: 21 08:51:27 -6.58 -4.30 -551.435174 2 1 iter: 22 08:52:31 -6.72 -4.37 -551.435620 2 1 iter: 23 08:53:34 -6.91 -4.41 -551.435275 2 1 iter: 24 08:54:36 -7.09 -4.62 -551.435246 2 1 iter: 25 08:55:39 -7.37 -4.65 -551.435382 2 1 iter: 26 08:56:42 -7.61 -4.69 -551.435325 2 1 Converged after 26 iterations. Dipole moment: (-72.344628, -62.401829, -0.488799) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.754107 Potential: -609.632755 External: +0.000000 XC: -408.854100 Entropy (-ST): -1.721961 Local: +26.158403 -------------------------- Free energy: -552.296305 Extrapolated: -551.435325 Dipole-layer corrected work functions: 5.687021, 7.169993 eV Fermi level: -6.42851 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52817 0.48693 0 341 -6.45723 0.38087 0 342 -6.41369 0.30868 0 343 -6.36399 0.22939 1 340 -6.48333 0.42248 1 341 -6.46806 0.39841 1 342 -6.46040 0.38604 1 343 -6.42641 0.32984 No gap Forces in eV/Ang: 0 O 0.00159 0.03780 -0.37986 1 O -0.00493 -0.01668 0.50046 2 O -0.46719 0.00039 -0.67076 3 O 0.46560 0.00026 -0.67213 4 O 0.01210 -0.01009 0.01339 5 O 0.00037 0.07265 0.25665 6 O -0.00524 -0.00157 -0.08233 7 O 0.00940 0.00004 -0.05874 8 O 0.02000 0.03784 0.03782 9 O -0.01627 -0.00216 0.02390 10 O 0.03188 -0.00566 0.00034 11 O -0.02216 0.00658 0.02054 12 O -0.00754 -0.01513 0.03797 13 O -0.03288 -0.02905 0.02211 14 O 0.00154 -0.03787 -0.37851 15 O -0.00676 0.01138 0.50085 16 O -0.45593 -0.00674 -0.66039 17 O 0.45587 -0.00637 -0.66211 18 O -0.03627 0.00308 0.00468 19 O 0.00266 -0.07273 0.26144 20 O -0.02875 -0.01217 -0.05719 21 O 0.03630 -0.01093 -0.03329 22 O 0.01983 0.00264 0.10282 23 O 0.01724 0.01051 0.02244 24 O -0.05210 0.00118 -0.06700 25 O -0.05916 0.01189 -0.05350 26 O -0.02393 0.02305 0.03613 27 O -0.03423 0.00454 0.00746 28 O -0.00627 -0.00023 -0.04209 29 O -0.00067 0.00046 -0.37347 30 O -0.00611 0.00097 0.54290 31 O -0.45590 0.00654 -0.65969 32 O 0.45593 0.00628 -0.66119 33 O -0.03086 0.03468 0.03935 34 O 0.00588 0.00192 0.66842 35 O -0.03731 0.01622 -0.04688 36 O 0.04373 0.01288 -0.02481 37 O 0.02610 0.02496 0.04935 38 O -0.00033 -0.00025 0.03298 39 O -0.00712 0.04501 -0.05965 40 O -0.06366 0.04122 -0.09891 41 O 0.00822 -0.03362 0.00150 42 O 0.02409 -0.01470 -0.02544 43 O -0.04838 0.05309 -0.05347 44 O -0.00073 0.01316 1.42884 45 O -0.00041 -0.01317 1.43459 46 O -0.00010 -0.00102 1.40031 47 Ru -0.00105 -0.00081 1.66056 48 Ru 0.00461 -0.00447 -2.40270 49 Ru 0.01752 0.08811 0.36807 50 Ru -0.00600 0.00357 -0.35109 51 Ru 0.02186 0.00004 -0.03388 52 Ru -0.00203 -0.01048 -0.01210 53 Ru -0.01283 -0.00947 -0.03517 54 Ru -0.00524 0.00327 -0.05310 55 Ru -0.00095 0.00135 1.66014 56 Ru 0.00340 0.05314 -2.38253 57 Ru 0.02521 -0.06511 0.35241 58 Ru -0.00201 0.27244 -0.28284 59 Ru 0.03716 -0.03951 -0.04451 60 Ru 0.01036 -0.01429 -0.04227 61 Ru 0.00634 -0.04891 -0.01176 62 Ru -0.00102 -0.00038 1.64347 63 Ru 0.00340 -0.04685 -2.37574 64 Ru 0.01897 -0.01209 0.30821 65 Ru 0.00048 -0.27674 -0.27477 66 Ru 0.03997 -0.00640 0.16446 67 Ru 0.00621 0.01257 0.00378 68 O 0.04629 -0.03099 -0.09979 69 O 0.00519 -0.00403 -0.01321 70 O 0.00636 -0.01724 0.00908 71 O 0.02810 -0.02037 -0.03050 72 Ti 0.05153 0.00388 0.11608 73 Ti 0.02034 0.00643 -0.06953 74 Ti 0.01252 -0.04824 -0.04179 75 O -0.11411 -0.02894 -0.08456 76 H 0.01010 0.02619 -0.00301 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208687 0.001886 20.172877 ( 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 0.049663 0.025855 23.365901 ( 0.0000, 0.0000, 0.0000) 9 O 3.208337 -0.002224 22.761879 ( 0.0000, 0.0000, 0.0000) 10 O 1.259304 1.557817 21.405953 ( 0.0000, 0.0000, 0.0000) 11 O 5.161281 1.558282 21.422401 ( 0.0000, 0.0000, 0.0000) 12 O 0.040965 0.087919 25.960607 ( 0.0000, 0.0000, 0.0000) 13 O 4.500634 1.567494 24.641494 ( 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 3.209534 3.108707 20.168653 ( 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 0.052685 3.105663 23.363534 ( 0.0000, 0.0000, 0.0000) 23 O 3.208154 3.118766 22.771400 ( 0.0000, 0.0000, 0.0000) 24 O 1.250278 4.658225 21.410548 ( 0.0000, 0.0000, 0.0000) 25 O 5.177689 4.657813 21.427337 ( 0.0000, 0.0000, 0.0000) 26 O 0.047108 3.059134 25.941547 ( 0.0000, 0.0000, 0.0000) 27 O 4.493808 4.657989 24.744667 ( 0.0000, 0.0000, 0.0000) 28 O 2.017574 4.691746 24.819664 ( 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 3.210882 6.217437 20.175436 ( 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 0.046171 6.209166 23.367814 ( 0.0000, 0.0000, 0.0000) 38 O 3.218439 6.217421 22.536882 ( 0.0000, 0.0000, 0.0000) 39 O 1.246255 7.776532 21.416165 ( 0.0000, 0.0000, 0.0000) 40 O 5.179762 7.775398 21.434243 ( 0.0000, 0.0000, 0.0000) 41 O -0.012330 6.238728 25.922295 ( 0.0000, 0.0000, 0.0000) 42 O 4.493848 7.808158 24.734826 ( 0.0000, 0.0000, 0.0000) 43 O 2.011277 7.774883 24.814820 ( 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 0.013288 0.005930 21.400017 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207737 1.559281 21.487083 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.253231 -0.004518 24.919543 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050936 1.572263 24.629620 ( 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 0.013925 3.107048 21.401791 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212391 4.648463 21.462309 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255563 3.148546 24.918499 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015938 6.216644 21.517104 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.212082 7.786398 21.461583 ( 0.0000, 0.0000, 0.0000) 68 O 3.477854 6.250819 26.902396 ( 0.0000, 0.0000, 0.0000) 69 O 3.267888 2.965865 26.592406 ( 0.0000, 0.0000, 0.0000) 70 O 3.274836 0.153659 26.595869 ( 0.0000, 0.0000, 0.0000) 71 O 1.994990 1.563351 24.674340 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.296928 6.241038 25.249247 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.075956 4.487703 24.877794 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.069211 8.010187 24.878354 ( 0.0000, 0.0000, 0.0000) 75 O -0.164339 6.197562 27.359273 ( 0.0000, 0.0000, 0.0000) 76 H -1.163661 6.191615 27.438630 ( 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 08:59:12 -3.02 +inf -551.456749 3 1 iter: 2 09:00:15 -3.26 -3.00 -552.448299 2 1 iter: 3 09:01:17 -3.54 -2.07 -551.446618 3 1 iter: 4 09:02:20 -4.33 -3.29 -551.438981 3 1 iter: 5 09:03:24 -4.93 -3.29 -551.436810 3 1 iter: 6 09:04:26 -5.04 -3.45 -551.436537 3 1 iter: 7 09:05:29 -5.66 -3.74 -551.436763 2 1 iter: 8 09:06:32 -5.32 -3.64 -551.439998 2 1 iter: 9 09:07:35 -6.00 -3.59 -551.437816 2 1 iter: 10 09:08:37 -5.90 -3.94 -551.437270 3 1 iter: 11 09:09:40 -5.72 -4.02 -551.438602 2 1 iter: 12 09:10:42 -5.90 -3.93 -551.437706 2 1 iter: 13 09:11:45 -6.39 -4.32 -551.437543 2 1 iter: 14 09:12:48 -6.84 -4.38 -551.437888 2 1 iter: 15 09:13:51 -7.14 -4.32 -551.437599 2 1 iter: 16 09:14:54 -7.27 -4.46 -551.437481 2 1 iter: 17 09:15:56 -7.27 -4.47 -551.437734 2 1 iter: 18 09:17:00 -7.42 -4.60 -551.437620 2 1 Converged after 18 iterations. Dipole moment: (-72.249072, -62.364882, -0.486913) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.617820 Potential: -609.508058 External: +0.000000 XC: -408.842189 Entropy (-ST): -1.722334 Local: +26.155974 -------------------------- Free energy: -552.298787 Extrapolated: -551.437620 Dipole-layer corrected work functions: 5.686564, 7.163815 eV Fermi level: -6.42519 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52504 0.48718 0 341 -6.45387 0.38082 0 342 -6.40926 0.30683 0 343 -6.36183 0.23113 1 340 -6.48011 0.42263 1 341 -6.46481 0.39851 1 342 -6.45656 0.38520 1 343 -6.42335 0.33028 No gap Forces in eV/Ang: 0 O 0.00133 0.03583 -0.38030 1 O -0.00521 -0.01640 0.50279 2 O -0.46690 0.00031 -0.66977 3 O 0.46533 0.00029 -0.67111 4 O 0.00422 -0.00087 0.00555 5 O 0.00438 0.07877 0.23548 6 O -0.00472 -0.00160 -0.07971 7 O 0.00862 -0.00148 -0.05767 8 O 0.01545 0.01649 0.01621 9 O -0.01491 0.00340 0.01712 10 O 0.01935 0.00629 -0.00133 11 O -0.01470 0.00513 0.01297 12 O -0.02073 -0.02158 0.00100 13 O -0.01603 -0.00970 0.00407 14 O 0.00144 -0.03658 -0.37841 15 O -0.00558 0.01251 0.50103 16 O -0.45599 -0.00693 -0.65950 17 O 0.45594 -0.00657 -0.66106 18 O -0.01555 -0.00056 0.00588 19 O 0.00508 -0.08182 0.23260 20 O -0.03143 -0.01114 -0.05276 21 O 0.03779 -0.01023 -0.03141 22 O 0.00785 -0.00032 0.05513 23 O 0.00349 0.00857 0.01151 24 O -0.01901 -0.00393 -0.00744 25 O -0.00967 0.00919 -0.00200 26 O -0.01152 0.02081 0.03593 27 O 0.00332 -0.00590 -0.00332 28 O -0.00005 0.00305 -0.02686 29 O -0.00049 0.00092 -0.37238 30 O -0.00507 0.00121 0.54279 31 O -0.45600 0.00673 -0.65877 32 O 0.45588 0.00637 -0.66023 33 O -0.01200 0.01674 0.01293 34 O 0.00762 0.00611 0.67275 35 O -0.03703 0.01507 -0.04682 36 O 0.04337 0.01377 -0.02480 37 O 0.02429 0.03844 0.00990 38 O -0.00566 0.00190 0.01205 39 O -0.00529 0.02156 -0.03283 40 O -0.02200 0.02692 -0.03243 41 O 0.00379 -0.01849 -0.01503 42 O 0.01778 -0.00855 -0.02272 43 O -0.03041 0.00357 -0.02172 44 O -0.00065 0.01275 1.42997 45 O -0.00041 -0.01272 1.43495 46 O -0.00012 -0.00074 1.40117 47 Ru -0.00090 -0.00090 1.66204 48 Ru 0.00449 -0.00400 -2.39971 49 Ru 0.01849 0.08629 0.37225 50 Ru -0.00678 0.00403 -0.35458 51 Ru 0.00410 0.00251 -0.01020 52 Ru -0.00328 0.00040 -0.01064 53 Ru -0.00306 -0.01134 -0.01901 54 Ru -0.00304 -0.00152 -0.01126 55 Ru -0.00092 0.00153 1.66120 56 Ru 0.00303 0.05218 -2.37818 57 Ru 0.02156 -0.07058 0.34910 58 Ru -0.00180 0.28092 -0.27661 59 Ru 0.01342 -0.01870 -0.01050 60 Ru -0.00231 -0.00263 -0.00945 61 Ru 0.00151 -0.02602 -0.01993 62 Ru -0.00081 -0.00056 1.64430 63 Ru 0.00343 -0.04717 -2.37210 64 Ru 0.01668 -0.00880 0.31599 65 Ru -0.00141 -0.28593 -0.26799 66 Ru 0.01139 0.00460 0.10270 67 Ru -0.00298 -0.00116 0.00774 68 O 0.04968 -0.03558 -0.01219 69 O 0.00044 -0.00180 -0.01377 70 O -0.00751 -0.01900 -0.02551 71 O 0.00842 -0.00218 -0.01997 72 Ti 0.00920 0.00454 -0.00304 73 Ti 0.00982 -0.01705 -0.02664 74 Ti 0.01199 -0.01540 -0.01845 75 O -0.03184 -0.01578 -0.05053 76 H -0.02406 0.02894 -0.02348 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208781 0.001754 20.172811 ( 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 0.050016 0.026352 23.365778 ( 0.0000, 0.0000, 0.0000) 9 O 3.207859 -0.002212 22.762063 ( 0.0000, 0.0000, 0.0000) 10 O 1.259418 1.558079 21.405917 ( 0.0000, 0.0000, 0.0000) 11 O 5.160804 1.558464 21.422709 ( 0.0000, 0.0000, 0.0000) 12 O 0.040320 0.087613 25.960749 ( 0.0000, 0.0000, 0.0000) 13 O 4.500655 1.567093 24.641395 ( 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 3.209340 3.108775 20.168524 ( 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 0.052812 3.105743 23.364174 ( 0.0000, 0.0000, 0.0000) 23 O 3.208162 3.118988 22.771660 ( 0.0000, 0.0000, 0.0000) 24 O 1.249762 4.657930 21.410646 ( 0.0000, 0.0000, 0.0000) 25 O 5.177820 4.657812 21.427335 ( 0.0000, 0.0000, 0.0000) 26 O 0.046986 3.059310 25.942990 ( 0.0000, 0.0000, 0.0000) 27 O 4.493567 4.658241 24.744062 ( 0.0000, 0.0000, 0.0000) 28 O 2.017365 4.691809 24.818972 ( 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 3.210739 6.217663 20.176093 ( 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 0.046806 6.210021 23.368797 ( 0.0000, 0.0000, 0.0000) 38 O 3.218211 6.217691 22.537146 ( 0.0000, 0.0000, 0.0000) 39 O 1.246319 7.777084 21.415250 ( 0.0000, 0.0000, 0.0000) 40 O 5.179259 7.775908 21.433897 ( 0.0000, 0.0000, 0.0000) 41 O -0.011497 6.237988 25.921601 ( 0.0000, 0.0000, 0.0000) 42 O 4.494096 7.807711 24.734185 ( 0.0000, 0.0000, 0.0000) 43 O 2.010928 7.774804 24.814482 ( 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 0.013251 0.006088 21.399906 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207571 1.559431 21.486957 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.253140 -0.004828 24.918460 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050895 1.572237 24.629935 ( 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 0.014049 3.106679 21.402077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212360 4.648471 21.462248 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255438 3.148364 24.917835 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016168 6.216832 21.518561 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.212014 7.786493 21.461848 ( 0.0000, 0.0000, 0.0000) 68 O 3.479008 6.249914 26.901897 ( 0.0000, 0.0000, 0.0000) 69 O 3.267821 2.966122 26.592033 ( 0.0000, 0.0000, 0.0000) 70 O 3.274258 0.153295 26.594881 ( 0.0000, 0.0000, 0.0000) 71 O 1.994990 1.563178 24.673879 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.297667 6.240811 25.248815 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.076488 4.487481 24.877910 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.069555 8.009437 24.878240 ( 0.0000, 0.0000, 0.0000) 75 O -0.165115 6.196869 27.357688 ( 0.0000, 0.0000, 0.0000) 76 H -1.164546 6.192618 27.437828 ( 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 09:19:29 -4.06 +inf -551.455081 3 1 iter: 2 09:20:32 -3.62 -3.17 -551.943451 3 1 iter: 3 09:21:35 -3.76 -2.22 -551.474552 3 1 iter: 4 09:22:38 -4.33 -2.88 -551.440804 3 1 iter: 5 09:23:40 -5.19 -3.88 -551.440019 2 1 iter: 6 09:24:43 -5.58 -4.00 -551.438872 2 1 iter: 7 09:25:46 -5.89 -4.23 -551.438136 2 1 iter: 8 09:26:49 -6.04 -4.07 -551.439861 2 1 iter: 9 09:27:51 -6.43 -3.89 -551.438898 2 1 iter: 10 09:28:54 -6.50 -4.20 -551.438677 2 1 iter: 11 09:29:58 -6.61 -4.24 -551.438733 2 1 iter: 12 09:31:01 -6.79 -4.44 -551.438836 2 1 iter: 13 09:32:04 -6.93 -4.37 -551.438453 2 1 iter: 14 09:33:06 -7.00 -4.60 -551.438716 2 1 iter: 15 09:34:09 -7.06 -4.64 -551.438576 2 1 iter: 16 09:35:12 -7.55 -4.78 -551.438581 2 1 Converged after 16 iterations. Dipole moment: (-72.322046, -62.368397, -0.487550) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.517250 Potential: -609.417847 External: +0.000000 XC: -408.831046 Entropy (-ST): -1.722184 Local: +26.154155 -------------------------- Free energy: -552.299673 Extrapolated: -551.438581 Dipole-layer corrected work functions: 5.686873, 7.166057 eV Fermi level: -6.42647 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.52628 0.48713 0 341 -6.45523 0.38095 0 342 -6.41050 0.30679 0 343 -6.36312 0.23116 1 340 -6.48122 0.42238 1 341 -6.46585 0.39813 1 342 -6.45776 0.38507 1 343 -6.42458 0.33020 No gap Forces in eV/Ang: 0 O 0.00143 0.03639 -0.38210 1 O -0.00527 -0.01643 0.50244 2 O -0.46704 0.00028 -0.67003 3 O 0.46544 0.00023 -0.67140 4 O 0.00394 0.00177 0.01019 5 O 0.00288 0.08061 0.23855 6 O -0.00445 -0.00180 -0.08073 7 O 0.00871 -0.00156 -0.05859 8 O 0.01584 0.01848 0.02358 9 O -0.01006 0.00444 0.01144 10 O 0.01857 0.00220 -0.00144 11 O -0.01025 0.00473 0.01462 12 O -0.01774 -0.02319 -0.00304 13 O -0.01667 -0.00871 0.00568 14 O 0.00141 -0.03673 -0.38042 15 O -0.00549 0.01258 0.50047 16 O -0.45627 -0.00697 -0.65975 17 O 0.45623 -0.00662 -0.66130 18 O -0.01584 0.00259 0.00573 19 O 0.00477 -0.08222 0.24039 20 O -0.03108 -0.01072 -0.05277 21 O 0.03766 -0.00969 -0.03118 22 O 0.00781 -0.00038 0.06161 23 O 0.00424 0.00443 0.00853 24 O -0.01776 0.00271 -0.00875 25 O -0.01242 0.01257 -0.00281 26 O -0.01553 0.01603 0.01871 27 O 0.00591 -0.01049 0.00085 28 O 0.00406 -0.00038 -0.02771 29 O -0.00045 0.00055 -0.37295 30 O -0.00508 0.00119 0.54266 31 O -0.45623 0.00679 -0.65903 32 O 0.45613 0.00645 -0.66049 33 O -0.01237 0.01395 0.00494 34 O 0.00761 0.00579 0.67115 35 O -0.03673 0.01473 -0.04707 36 O 0.04332 0.01326 -0.02570 37 O 0.02438 0.03791 0.02147 38 O -0.00483 -0.00111 0.00910 39 O -0.00862 0.02093 -0.02164 40 O -0.01746 0.02778 -0.03083 41 O -0.00761 -0.01372 -0.02275 42 O 0.01671 -0.00701 -0.02047 43 O -0.02183 0.00982 -0.02617 44 O -0.00059 0.01238 1.42905 45 O -0.00039 -0.01244 1.43410 46 O -0.00013 -0.00068 1.40030 47 Ru -0.00090 -0.00094 1.66092 48 Ru 0.00445 -0.00405 -2.40235 49 Ru 0.01918 0.08553 0.37002 50 Ru -0.00698 0.00379 -0.35502 51 Ru 0.00137 0.00395 -0.01409 52 Ru -0.00226 -0.00540 -0.00775 53 Ru -0.00264 -0.00873 -0.01248 54 Ru -0.00509 0.00121 0.00308 55 Ru -0.00090 0.00153 1.66017 56 Ru 0.00299 0.05202 -2.38075 57 Ru 0.02033 -0.06995 0.34740 58 Ru -0.00180 0.28471 -0.27157 59 Ru 0.00309 -0.00676 -0.02547 60 Ru 0.00214 0.00605 -0.01495 61 Ru 0.00866 -0.02276 -0.00299 62 Ru -0.00078 -0.00057 1.64305 63 Ru 0.00337 -0.04697 -2.37473 64 Ru 0.01580 -0.00786 0.31810 65 Ru -0.00155 -0.28977 -0.26520 66 Ru 0.00454 0.00109 0.06556 67 Ru -0.00134 -0.00072 -0.00845 68 O 0.04765 -0.03451 -0.01641 69 O 0.00234 -0.00271 -0.02341 70 O -0.00415 -0.02038 -0.02005 71 O 0.00803 -0.00373 -0.01838 72 Ti 0.00555 0.00370 0.00307 73 Ti 0.00010 -0.04171 -0.02227 74 Ti 0.01028 0.00315 -0.01746 75 O -0.03236 -0.02662 -0.02223 76 H -0.02492 0.03003 -0.03817 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209393 0.001161 20.172870 ( 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 0.052378 0.029687 23.365903 ( 0.0000, 0.0000, 0.0000) 9 O 3.205202 -0.002018 22.763050 ( 0.0000, 0.0000, 0.0000) 10 O 1.260462 1.559374 21.405679 ( 0.0000, 0.0000, 0.0000) 11 O 5.158091 1.559585 21.424880 ( 0.0000, 0.0000, 0.0000) 12 O 0.036463 0.085255 25.961284 ( 0.0000, 0.0000, 0.0000) 13 O 4.500396 1.564611 24.641057 ( 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 3.207832 3.109378 20.167867 ( 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 0.053715 3.106263 23.369386 ( 0.0000, 0.0000, 0.0000) 23 O 3.208372 3.120122 22.773168 ( 0.0000, 0.0000, 0.0000) 24 O 1.246470 4.656647 21.410897 ( 0.0000, 0.0000, 0.0000) 25 O 5.178086 4.658252 21.427216 ( 0.0000, 0.0000, 0.0000) 26 O 0.045723 3.060478 25.950665 ( 0.0000, 0.0000, 0.0000) 27 O 4.492336 4.659232 24.740912 ( 0.0000, 0.0000, 0.0000) 28 O 2.016436 4.691953 24.814383 ( 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 3.209587 6.219124 20.179569 ( 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 0.050954 6.215665 23.375587 ( 0.0000, 0.0000, 0.0000) 38 O 3.216869 6.219045 22.538692 ( 0.0000, 0.0000, 0.0000) 39 O 1.246322 7.780668 21.410162 ( 0.0000, 0.0000, 0.0000) 40 O 5.176199 7.779474 21.431248 ( 0.0000, 0.0000, 0.0000) 41 O -0.007570 6.233732 25.916821 ( 0.0000, 0.0000, 0.0000) 42 O 4.495820 7.805082 24.730229 ( 0.0000, 0.0000, 0.0000) 43 O 2.008842 7.775017 24.811721 ( 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 0.012937 0.007146 21.398815 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206630 1.559902 21.486189 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.252572 -0.006706 24.912262 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050424 1.572236 24.632467 ( 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 0.014306 3.105059 21.402445 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212439 4.649108 21.461344 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255268 3.147052 24.914681 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.017243 6.217744 21.526430 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211668 7.786991 21.462376 ( 0.0000, 0.0000, 0.0000) 68 O 3.486506 6.244093 26.898676 ( 0.0000, 0.0000, 0.0000) 69 O 3.267578 2.967430 26.589021 ( 0.0000, 0.0000, 0.0000) 70 O 3.271106 0.150679 26.589184 ( 0.0000, 0.0000, 0.0000) 71 O 1.995182 1.561987 24.670942 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.301767 6.239579 25.246520 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.079050 4.484067 24.878240 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.071657 8.006151 24.877227 ( 0.0000, 0.0000, 0.0000) 75 O -0.170174 6.191745 27.349669 ( 0.0000, 0.0000, 0.0000) 76 H -1.170185 6.199007 27.431699 ( 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 09:37:41 -2.59 +inf -551.491138 3 1 iter: 2 09:38:43 -2.83 -2.84 -554.191630 3 1 iter: 3 09:39:46 -3.08 -1.85 -551.474895 3 1 iter: 4 09:40:49 -4.03 -2.94 -551.450783 3 1 iter: 5 09:41:52 -4.42 -3.28 -551.450783 2 1 iter: 6 09:42:55 -4.66 -3.26 -551.440803 3 1 iter: 7 09:43:58 -4.93 -3.34 -551.439842 3 1 iter: 8 09:45:01 -5.29 -3.33 -551.440822 3 1 iter: 9 09:46:03 -5.13 -3.56 -551.445026 3 1 iter: 10 09:47:06 -5.35 -3.39 -551.440011 3 1 iter: 11 09:48:08 -5.29 -3.74 -551.441807 2 1 iter: 12 09:49:11 -5.47 -3.68 -551.440837 2 1 iter: 13 09:50:13 -5.58 -3.95 -551.440567 2 1 iter: 14 09:51:16 -5.87 -4.07 -551.440297 3 1 iter: 15 09:52:19 -6.24 -4.10 -551.440808 2 1 iter: 16 09:53:22 -6.41 -4.11 -551.439795 2 1 iter: 17 09:54:25 -6.90 -4.07 -551.440215 2 1 iter: 18 09:55:27 -6.79 -4.42 -551.440262 2 1 iter: 19 09:56:30 -6.94 -4.51 -551.439997 2 1 iter: 20 09:57:33 -6.75 -4.36 -551.440079 2 1 iter: 21 09:58:36 -7.13 -4.56 -551.440307 2 1 iter: 22 09:59:40 -7.20 -4.62 -551.440030 2 1 iter: 23 10:00:43 -7.28 -4.55 -551.440191 2 1 iter: 24 10:01:46 -7.46 -4.77 -551.440220 2 1 Converged after 24 iterations. Dipole moment: (-72.621956, -62.415110, -0.490827) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.310273 Potential: -609.231961 External: +0.000000 XC: -408.811309 Entropy (-ST): -1.722118 Local: +26.153836 -------------------------- Free energy: -552.301279 Extrapolated: -551.440220 Dipole-layer corrected work functions: 5.686447, 7.175575 eV Fermi level: -6.43101 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.53145 0.48795 0 341 -6.46019 0.38162 0 342 -6.41477 0.30633 0 343 -6.36863 0.23262 1 340 -6.48604 0.42281 1 341 -6.47038 0.39811 1 342 -6.46177 0.38420 1 343 -6.42942 0.33069 No gap Forces in eV/Ang: 0 O 0.00129 0.03723 -0.38371 1 O -0.00561 -0.01683 0.50383 2 O -0.46645 0.00020 -0.66955 3 O 0.46474 0.00016 -0.67103 4 O -0.00752 0.01984 0.00594 5 O -0.00102 0.09255 0.23105 6 O -0.00419 -0.00213 -0.07840 7 O 0.00880 -0.00274 -0.05693 8 O 0.01024 -0.00550 0.01317 9 O 0.01703 0.01149 -0.01842 10 O -0.00335 -0.00619 -0.00354 11 O 0.02861 -0.00207 0.00637 12 O -0.00290 -0.03351 -0.02635 13 O -0.00854 0.01489 0.00217 14 O 0.00144 -0.03567 -0.38086 15 O -0.00442 0.01326 0.50134 16 O -0.45618 -0.00726 -0.65931 17 O 0.45614 -0.00697 -0.66072 18 O -0.00058 0.00207 0.00816 19 O 0.00364 -0.08666 0.24457 20 O -0.03303 -0.00823 -0.04938 21 O 0.03912 -0.00685 -0.02994 22 O 0.00141 0.00236 -0.02157 23 O -0.00555 -0.00912 -0.02825 24 O 0.02101 0.02784 0.01384 25 O 0.01450 0.01982 0.02574 26 O -0.01555 -0.00678 -0.05491 27 O 0.03746 -0.04132 -0.00421 28 O 0.03575 -0.00540 -0.01025 29 O -0.00073 -0.00082 -0.37014 30 O -0.00444 0.00124 0.54529 31 O -0.45595 0.00708 -0.65856 32 O 0.45586 0.00678 -0.65999 33 O -0.00597 -0.00503 -0.06139 34 O 0.00680 0.00681 0.68496 35 O -0.03765 0.01320 -0.04529 36 O 0.04432 0.01276 -0.02495 37 O 0.00608 0.01054 -0.04593 38 O -0.00631 -0.01412 -0.01742 39 O -0.01431 -0.01796 0.03849 40 O 0.05013 -0.00728 0.02610 41 O -0.04637 0.00689 -0.02172 42 O -0.00463 0.03088 0.00404 43 O 0.03365 -0.02723 -0.01093 44 O -0.00035 0.01105 1.43034 45 O -0.00025 -0.01146 1.43522 46 O -0.00024 -0.00061 1.40187 47 Ru -0.00095 -0.00075 1.66186 48 Ru 0.00421 -0.00379 -2.39874 49 Ru 0.02092 0.08384 0.37102 50 Ru -0.00684 0.00442 -0.35429 51 Ru -0.01515 0.01863 0.01085 52 Ru 0.00445 0.00151 0.00854 53 Ru 0.00706 -0.00623 0.01336 54 Ru -0.00354 -0.01840 0.04239 55 Ru -0.00090 0.00131 1.66119 56 Ru 0.00276 0.05060 -2.37557 57 Ru 0.01585 -0.07076 0.34056 58 Ru -0.00163 0.29932 -0.24984 59 Ru -0.02941 0.03594 -0.01266 60 Ru -0.01749 0.02118 0.01591 61 Ru 0.00617 0.01166 -0.01230 62 Ru -0.00069 -0.00079 1.64285 63 Ru 0.00316 -0.04603 -2.36936 64 Ru 0.01334 -0.00340 0.33455 65 Ru -0.00058 -0.30688 -0.24877 66 Ru -0.04307 0.01951 -0.02166 67 Ru -0.01691 -0.00950 -0.02967 68 O 0.02261 -0.01116 0.01110 69 O -0.00302 -0.00247 -0.01093 70 O 0.00368 -0.01601 -0.00018 71 O -0.00687 0.01298 -0.00429 72 Ti -0.05344 0.00547 -0.03859 73 Ti -0.03261 -0.07698 0.00776 74 Ti -0.00920 0.04107 -0.00404 75 O 0.02495 -0.00903 0.09441 76 H -0.02482 0.01475 -0.08702 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209068 0.001671 20.172889 ( 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 0.052252 0.029015 23.366411 ( 0.0000, 0.0000, 0.0000) 9 O 3.205478 -0.001663 22.762440 ( 0.0000, 0.0000, 0.0000) 10 O 1.259787 1.559645 21.405822 ( 0.0000, 0.0000, 0.0000) 11 O 5.158445 1.559548 21.424655 ( 0.0000, 0.0000, 0.0000) 12 O 0.036357 0.084892 25.960673 ( 0.0000, 0.0000, 0.0000) 13 O 4.500332 1.565731 24.640718 ( 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 3.208397 3.109529 20.168255 ( 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 0.053413 3.105925 23.368880 ( 0.0000, 0.0000, 0.0000) 23 O 3.207856 3.119910 22.772686 ( 0.0000, 0.0000, 0.0000) 24 O 1.247504 4.656953 21.412203 ( 0.0000, 0.0000, 0.0000) 25 O 5.178039 4.658592 21.429159 ( 0.0000, 0.0000, 0.0000) 26 O 0.046237 3.059886 25.950298 ( 0.0000, 0.0000, 0.0000) 27 O 4.493522 4.658509 24.740063 ( 0.0000, 0.0000, 0.0000) 28 O 2.016782 4.692112 24.814893 ( 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 3.210057 6.218504 20.178252 ( 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 0.050688 6.214922 23.372744 ( 0.0000, 0.0000, 0.0000) 38 O 3.216669 6.219056 22.538349 ( 0.0000, 0.0000, 0.0000) 39 O 1.246080 7.779899 21.411425 ( 0.0000, 0.0000, 0.0000) 40 O 5.177161 7.778636 21.433351 ( 0.0000, 0.0000, 0.0000) 41 O -0.007849 6.234612 25.917280 ( 0.0000, 0.0000, 0.0000) 42 O 4.495902 7.805768 24.730517 ( 0.0000, 0.0000, 0.0000) 43 O 2.009495 7.773664 24.812782 ( 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 0.012581 0.007257 21.399588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206264 1.560203 21.485974 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.252890 -0.006678 24.911963 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050463 1.572124 24.632751 ( 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 0.013754 3.105881 21.402954 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212298 4.649241 21.462190 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255337 3.147631 24.914255 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016815 6.217765 21.524795 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211430 7.786735 21.461746 ( 0.0000, 0.0000, 0.0000) 68 O 3.486070 6.244041 26.898501 ( 0.0000, 0.0000, 0.0000) 69 O 3.267219 2.967829 26.588878 ( 0.0000, 0.0000, 0.0000) 70 O 3.270608 0.150755 26.588895 ( 0.0000, 0.0000, 0.0000) 71 O 1.994971 1.562837 24.671564 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.300434 6.239707 25.245627 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.078184 4.483105 24.879264 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.071711 8.006865 24.876932 ( 0.0000, 0.0000, 0.0000) 75 O -0.169242 6.191748 27.351606 ( 0.0000, 0.0000, 0.0000) 76 H -1.169728 6.199247 27.429707 ( 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 10:04:15 -3.76 +inf -551.451766 3 1 iter: 2 10:05:18 -3.18 -2.95 -553.355406 3 1 iter: 3 10:06:21 -3.37 -1.99 -551.449042 3 1 iter: 4 10:07:24 -4.18 -3.19 -551.445619 3 1 iter: 5 10:08:26 -4.80 -3.51 -551.444493 2 1 iter: 6 10:09:28 -5.04 -3.55 -551.442093 2 1 iter: 7 10:10:31 -5.40 -3.92 -551.441734 2 1 iter: 8 10:11:34 -5.63 -4.10 -551.441162 2 1 iter: 9 10:12:37 -5.81 -4.25 -551.440845 2 1 iter: 10 10:13:40 -6.23 -4.06 -551.441021 2 1 iter: 11 10:14:42 -6.39 -4.20 -551.443439 2 1 iter: 12 10:15:45 -6.19 -3.71 -551.441025 2 1 iter: 13 10:16:47 -6.58 -4.36 -551.441220 2 1 iter: 14 10:17:50 -6.87 -4.63 -551.441159 2 1 iter: 15 10:18:52 -7.26 -4.63 -551.441362 2 1 iter: 16 10:19:54 -7.45 -4.74 -551.441213 2 1 Converged after 16 iterations. Dipole moment: (-72.551138, -62.429231, -0.491309) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.497141 Potential: -609.397011 External: +0.000000 XC: -408.834568 Entropy (-ST): -1.722203 Local: +26.154327 -------------------------- Free energy: -552.302314 Extrapolated: -551.441213 Dipole-layer corrected work functions: 5.686791, 7.177379 eV Fermi level: -6.43209 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.53231 0.48766 0 341 -6.46133 0.38172 0 342 -6.41625 0.30699 0 343 -6.36930 0.23200 1 340 -6.48710 0.42279 1 341 -6.47162 0.39838 1 342 -6.46316 0.38470 1 343 -6.43029 0.33035 No gap Forces in eV/Ang: 0 O 0.00132 0.03782 -0.38392 1 O -0.00550 -0.01694 0.50296 2 O -0.46687 0.00025 -0.66971 3 O 0.46521 0.00018 -0.67117 4 O -0.00204 0.01051 0.00493 5 O -0.00237 0.08832 0.23921 6 O -0.00457 -0.00199 -0.07944 7 O 0.00926 -0.00189 -0.05790 8 O 0.01297 0.00451 0.01211 9 O 0.00943 0.00476 -0.00717 10 O 0.00066 -0.00397 -0.00473 11 O 0.01669 0.00209 0.00880 12 O -0.00294 -0.02223 -0.00546 13 O -0.00664 0.00200 0.00647 14 O 0.00141 -0.03635 -0.38160 15 O -0.00489 0.01282 0.50145 16 O -0.45643 -0.00718 -0.65943 17 O 0.45642 -0.00687 -0.66090 18 O -0.00483 0.00234 0.00396 19 O 0.00200 -0.08086 0.25093 20 O -0.03188 -0.00939 -0.05087 21 O 0.03836 -0.00798 -0.03077 22 O 0.00444 0.00456 -0.00073 23 O 0.00059 -0.00427 -0.01539 24 O 0.00269 0.02307 -0.00598 25 O -0.00164 0.01556 0.00600 26 O -0.01847 -0.01059 -0.02910 27 O 0.01545 -0.02198 -0.00456 28 O 0.02079 -0.00502 -0.01772 29 O -0.00078 -0.00044 -0.37130 30 O -0.00480 0.00110 0.54483 31 O -0.45621 0.00701 -0.65869 32 O 0.45619 0.00671 -0.66014 33 O -0.00687 0.00215 -0.03296 34 O 0.00562 0.00495 0.68034 35 O -0.03749 0.01435 -0.04528 36 O 0.04424 0.01304 -0.02533 37 O 0.00993 0.01848 -0.00736 38 O -0.00392 -0.00812 -0.00860 39 O -0.01047 -0.00324 0.01839 40 O 0.01626 0.00612 -0.00548 41 O -0.03621 -0.00534 -0.00320 42 O -0.00231 0.01414 -0.00570 43 O 0.01834 -0.00833 -0.02296 44 O -0.00042 0.01150 1.42926 45 O -0.00029 -0.01191 1.43436 46 O -0.00018 -0.00077 1.40090 47 Ru -0.00099 -0.00075 1.66195 48 Ru 0.00426 -0.00394 -2.40043 49 Ru 0.02077 0.08476 0.36986 50 Ru -0.00647 0.00385 -0.35409 51 Ru -0.00188 0.01146 -0.00504 52 Ru 0.00647 -0.00309 0.00400 53 Ru -0.00185 0.00171 0.01097 54 Ru -0.00380 -0.01626 0.01613 55 Ru -0.00093 0.00133 1.66143 56 Ru 0.00285 0.05113 -2.37822 57 Ru 0.01750 -0.06829 0.34458 58 Ru -0.00133 0.29642 -0.25513 59 Ru -0.01057 0.02024 -0.02415 60 Ru -0.00901 0.01297 -0.01226 61 Ru 0.00455 -0.00272 0.00404 62 Ru -0.00078 -0.00071 1.64325 63 Ru 0.00315 -0.04610 -2.37171 64 Ru 0.01425 -0.00517 0.32345 65 Ru -0.00004 -0.30312 -0.25297 66 Ru -0.02129 0.00907 -0.00850 67 Ru -0.00760 -0.00170 -0.02796 68 O 0.02749 -0.01506 -0.01866 69 O -0.00021 -0.00038 -0.02235 70 O 0.00472 -0.01265 0.00033 71 O -0.00455 0.00313 -0.00838 72 Ti -0.01829 -0.00092 0.00162 73 Ti -0.01308 -0.04494 -0.00885 74 Ti -0.00433 0.01222 -0.00875 75 O 0.00279 -0.00437 0.02953 76 H -0.01849 0.01398 -0.06167 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ti O Ti O O O Ti OO O O O Ru Ru OORu OOu O ORu O O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208916 0.002084 20.172958 ( 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 0.052831 0.029225 23.366989 ( 0.0000, 0.0000, 0.0000) 9 O 3.205278 -0.001298 22.762097 ( 0.0000, 0.0000, 0.0000) 10 O 1.259490 1.560089 21.405816 ( 0.0000, 0.0000, 0.0000) 11 O 5.158376 1.559797 21.425051 ( 0.0000, 0.0000, 0.0000) 12 O 0.035453 0.083804 25.960297 ( 0.0000, 0.0000, 0.0000) 13 O 4.500129 1.566114 24.640494 ( 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 3.208446 3.109791 20.168482 ( 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 0.053433 3.105858 23.369526 ( 0.0000, 0.0000, 0.0000) 23 O 3.207517 3.119934 22.772420 ( 0.0000, 0.0000, 0.0000) 24 O 1.247650 4.657256 21.413140 ( 0.0000, 0.0000, 0.0000) 25 O 5.177930 4.659177 21.430769 ( 0.0000, 0.0000, 0.0000) 26 O 0.046116 3.059506 25.951250 ( 0.0000, 0.0000, 0.0000) 27 O 4.494350 4.657867 24.738662 ( 0.0000, 0.0000, 0.0000) 28 O 2.017110 4.692201 24.814087 ( 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 3.210082 6.218373 20.177512 ( 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 0.051471 6.215759 23.371760 ( 0.0000, 0.0000, 0.0000) 38 O 3.216186 6.219245 22.538294 ( 0.0000, 0.0000, 0.0000) 39 O 1.245741 7.780006 21.411605 ( 0.0000, 0.0000, 0.0000) 40 O 5.177403 7.778814 21.434290 ( 0.0000, 0.0000, 0.0000) 41 O -0.007800 6.234341 25.916816 ( 0.0000, 0.0000, 0.0000) 42 O 4.496307 7.805953 24.729824 ( 0.0000, 0.0000, 0.0000) 43 O 2.009750 7.772554 24.812698 ( 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 0.012269 0.007697 21.399905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205874 1.560526 21.485647 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.252966 -0.007011 24.910563 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050339 1.571760 24.633502 ( 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 0.013335 3.106425 21.403120 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212056 4.649602 21.462448 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.255381 3.147734 24.913223 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016484 6.218079 21.525207 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.211067 7.786599 21.460998 ( 0.0000, 0.0000, 0.0000) 68 O 3.487683 6.242578 26.897404 ( 0.0000, 0.0000, 0.0000) 69 O 3.266865 2.968402 26.587860 ( 0.0000, 0.0000, 0.0000) 70 O 3.269650 0.150100 26.587528 ( 0.0000, 0.0000, 0.0000) 71 O 1.994793 1.563305 24.671332 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.300000 6.239550 25.244495 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.077917 4.481195 24.879892 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.072145 8.006750 24.876288 ( 0.0000, 0.0000, 0.0000) 75 O -0.169509 6.190723 27.351644 ( 0.0000, 0.0000, 0.0000) 76 H -1.170726 6.200923 27.426046 ( 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 10:22:23 -3.77 +inf -551.534106 3 1 iter: 2 10:23:26 -2.65 -2.67 -559.384385 3 1 iter: 3 10:24:29 -2.89 -1.64 -551.547132 4 1 iter: 4 10:25:31 -3.30 -2.62 -551.450038 2 1 iter: 5 10:26:33 -3.95 -3.39 -551.448943 3 1 iter: 6 10:27:37 -4.55 -3.60 -551.447403 3 1 iter: 7 10:28:39 -5.10 -3.64 -551.443763 2 1 iter: 8 10:29:41 -5.31 -3.84 -551.441126 3 1 iter: 9 10:30:44 -5.47 -3.65 -551.442363 2 1 iter: 10 10:31:47 -5.91 -4.18 -551.441803 2 1 iter: 11 10:32:49 -6.02 -4.16 -551.442383 2 1 iter: 12 10:33:51 -6.47 -4.21 -551.441878 2 1 iter: 13 10:34:55 -6.47 -4.34 -551.442008 2 1 iter: 14 10:35:58 -6.57 -4.49 -551.441668 2 1 iter: 15 10:37:00 -6.88 -4.47 -551.441985 2 1 iter: 16 10:38:03 -7.19 -4.55 -551.441629 2 1 iter: 17 10:39:06 -7.34 -4.50 -551.442015 2 1 iter: 18 10:40:08 -7.65 -4.60 -551.441886 2 1 Converged after 18 iterations. Dipole moment: (-72.514819, -62.463011, -0.492915) |e|*Ang Energy contributions relative to reference atoms: (reference = -2764248.265035) Kinetic: +441.688553 Potential: -609.556759 External: +0.000000 XC: -408.866513 Entropy (-ST): -1.721974 Local: +26.153821 -------------------------- Free energy: -552.302873 Extrapolated: -551.441886 Dipole-layer corrected work functions: 5.686153, 7.181613 eV Fermi level: -6.43388 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 340 -6.53435 0.48798 0 341 -6.46339 0.38216 0 342 -6.41810 0.30708 0 343 -6.37065 0.23132 1 340 -6.48874 0.42254 1 341 -6.47322 0.39807 1 342 -6.46522 0.38514 1 343 -6.43228 0.33066 No gap Forces in eV/Ang: 0 O 0.00127 0.03824 -0.38259 1 O -0.00548 -0.01732 0.50170 2 O -0.46709 0.00024 -0.66931 3 O 0.46547 0.00017 -0.67077 4 O -0.00030 0.00568 0.00237 5 O -0.00391 0.09009 0.24338 6 O -0.00471 -0.00179 -0.07846 7 O 0.00936 -0.00168 -0.05744 8 O 0.01209 0.00540 0.00355 9 O 0.00809 0.00054 -0.00831 10 O -0.00079 -0.00266 -0.00583 11 O 0.01377 0.00471 0.00734 12 O 0.00233 -0.01423 0.00849 13 O -0.00277 -0.00510 0.00691 14 O 0.00139 -0.03640 -0.38054 15 O -0.00500 0.01275 0.50082 16 O -0.45658 -0.00719 -0.65897 17 O 0.45658 -0.00686 -0.66044 18 O -0.00390 0.00286 0.00052 19 O 0.00002 -0.07817 0.25580 20 O -0.03151 -0.00993 -0.05054 21 O 0.03800 -0.00849 -0.03096 22 O 0.00444 0.00186 -0.00631 23 O 0.00334 -0.00266 -0.01524 24 O -0.00635 0.02264 -0.01708 25 O -0.00796 0.01306 -0.00608 26 O -0.01840 -0.02222 -0.01808 27 O 0.00120 -0.01065 -0.00467 28 O 0.01263 -0.00647 -0.01758 29 O -0.00089 -0.00017 -0.37079 30 O -0.00490 0.00112 0.54396 31 O -0.45638 0.00705 -0.65822 32 O 0.45639 0.00674 -0.65967 33 O -0.00556 0.00369 -0.01714 34 O 0.00388 0.00449 0.68411 35 O -0.03754 0.01509 -0.04465 36 O 0.04424 0.01379 -0.02515 37 O 0.00489 0.01466 0.00945 38 O -0.00255 -0.00337 -0.00803 39 O -0.00829 0.00009 0.01140 40 O 0.00254 0.00625 -0.01786 41 O -0.02098 -0.01310 -0.01343 42 O -0.00616 0.00974 -0.00729 43 O 0.01771 -0.00025 -0.02516 44 O -0.00043 0.01159 1.43209 45 O -0.00029 -0.01218 1.43736 46 O -0.00017 -0.00079 1.40383 47 Ru -0.00103 -0.00087 1.66334 48 Ru 0.00424 -0.00400 -2.39797 49 Ru 0.02064 0.08656 0.37035 50 Ru -0.00618 0.00266 -0.35137 51 Ru 0.00322 0.00953 -0.00228 52 Ru 0.00844 -0.00417 0.00791 53 Ru -0.00058 0.00265 0.01711 54 Ru -0.00216 -0.01134 0.01079 55 Ru -0.00098 0.00133 1.66298 56 Ru 0.00284 0.05121 -2.37617 57 Ru 0.01822 -0.06745 0.34684 58 Ru -0.00095 0.29617 -0.25339 59 Ru -0.00466 0.01280 -0.01430 60 Ru -0.00892 0.00426 -0.01379 61 Ru 0.00346 -0.00411 0.01052 62 Ru -0.00083 -0.00057 1.64481 63 Ru 0.00308 -0.04593 -2.36954 64 Ru 0.01473 -0.00598 0.32079 65 Ru 0.00064 -0.30262 -0.25145 66 Ru -0.01599 0.01190 -0.01153 67 Ru -0.00544 0.00621 -0.01344 68 O 0.02203 -0.00945 -0.02492 69 O -0.00142 0.00235 -0.01796 70 O 0.00546 -0.00672 0.00885 71 O -0.00665 -0.00278 -0.00765 72 Ti -0.00596 -0.00181 0.00983 73 Ti -0.00536 -0.02600 -0.01430 74 Ti -0.00714 -0.00470 -0.00301 75 O -0.02671 -0.00271 0.01340 76 H -0.00654 0.01156 -0.03791 Writing to Ti-ABC-OOH1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.288 1.288 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 144.847 144.847 0.9% | Hamiltonian: 6.129 0.002 0.0% | Atomic: 0.794 0.010 0.0% | XC Correction: 0.785 0.785 0.0% | Calculate atomic Hamiltonians: 0.099 0.099 0.0% | Communicate: 2.575 2.575 0.0% | Hartree integrate/restrict: 0.053 0.053 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.528 0.604 0.0% | Communicate bwd 0: 0.165 0.165 0.0% | Communicate bwd 1: 0.176 0.176 0.0% | Communicate fwd 0: 0.155 0.155 0.0% | Communicate fwd 1: 0.195 0.195 0.0% | fft: 0.106 0.106 0.0% | fft2: 0.126 0.126 0.0% | XC 3D grid: 1.069 1.069 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 52.997 5.718 0.0% | LCAO eigensolver: 25.298 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.946 8.946 0.1% | Orbital Layouts: 16.248 16.248 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 18.361 18.361 0.1% | Set positions (LCAO WFS): 3.620 2.901 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: 0.400 0.400 0.0% | mktci: 0.313 0.313 0.0% | Redistribute: 0.014 0.014 0.0% | SCF-cycle: 15415.013 0.666 0.0% | Davidson: 15164.126 2522.543 15.6% |-----| Apply hamiltonian: 354.063 354.063 2.2% || Subspace diag: 2325.581 0.171 0.0% | calc_h_matrix: 847.107 580.957 3.6% || Apply hamiltonian: 266.150 266.150 1.6% || diagonalize: 131.206 131.206 0.8% | rotate_psi: 1347.098 1347.098 8.3% |--| calc. matrices: 6038.402 4278.338 26.4% |----------| Apply hamiltonian: 1760.064 1760.064 10.9% |---| diagonalize: 1226.899 1226.899 7.6% |--| rotate_psi: 2696.637 2696.637 16.6% |------| Density: 31.418 0.009 0.0% | Atomic density matrices: 4.247 4.247 0.0% | Mix: 1.335 1.335 0.0% | Multipole moments: 0.255 0.255 0.0% | Pseudo density: 25.571 25.564 0.2% | Symmetrize density: 0.007 0.007 0.0% | Hamiltonian: 147.398 0.046 0.0% | Atomic: 19.169 0.300 0.0% | XC Correction: 18.869 18.869 0.1% | Calculate atomic Hamiltonians: 2.426 2.426 0.0% | Communicate: 62.096 62.096 0.4% | Hartree integrate/restrict: 1.277 1.277 0.0% | Poisson: 37.617 15.036 0.1% | Communicate bwd 0: 4.058 4.058 0.0% | Communicate bwd 1: 4.344 4.344 0.0% | Communicate fwd 0: 3.813 3.813 0.0% | Communicate fwd 1: 4.683 4.683 0.0% | fft: 2.621 2.621 0.0% | fft2: 3.063 3.063 0.0% | XC 3D grid: 24.566 24.566 0.2% | vbar: 0.200 0.200 0.0% | Orthonormalize: 71.405 0.013 0.0% | calc_s_matrix: 11.790 11.790 0.1% | inverse-cholesky: 32.025 32.025 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 27.576 27.576 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 582.470 582.470 3.6% || ------------------------------------------------------------------- Total: 16202.758 100.0% Memory usage: 520.91 MiB Date: Mon Aug 28 10:40:23 2023