___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Tue Sep 27 07:35:42 2022 Arch: x86_64 Pid: 132897 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: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True 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 Using partial waves for O as LCAO basis 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 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2976299.937561 Spin-polarized calculation. Magnetic moment: 1.100000 Occupation numbers: Fermi-Dirac: width=0.0500 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: 1e-06 eV^2 Maximum number of iterations: 800 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: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 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: 107.70 MiB Calculator: 432.38 MiB Density: 13.29 MiB Arrays: 4.20 MiB Localized functions: 7.92 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 415.45 MiB Arrays psit_nG: 289.69 MiB Eigensolver: 123.65 MiB Projections: 1.01 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 507 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198198 0.000442 20.156302 ( 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 -0.001131 0.032850 23.406082 ( 0.0000, 0.0000, 0.0000) 9 O 3.201775 -0.000194 22.766604 ( 0.0000, 0.0000, 0.0000) 10 O 1.246058 1.548117 21.425771 ( 0.0000, 0.0000, 0.0000) 11 O 5.151616 1.548410 21.424720 ( 0.0000, 0.0000, 0.0000) 12 O 0.000381 -0.007309 25.781322 ( 0.0000, 0.0000, 0.0000) 13 O 4.410031 1.575494 24.709373 ( 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 3.198090 3.097773 20.157118 ( 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 -0.001341 3.085627 23.407587 ( 0.0000, 0.0000, 0.0000) 23 O 3.200198 3.107530 22.625630 ( 0.0000, 0.0000, 0.0000) 24 O 1.239775 4.661082 21.414136 ( 0.0000, 0.0000, 0.0000) 25 O 5.158530 4.661613 21.411720 ( 0.0000, 0.0000, 0.0000) 26 O 0.005044 3.135401 25.831982 ( 0.0000, 0.0000, 0.0000) 27 O 4.435478 4.656297 24.702668 ( 0.0000, 0.0000, 0.0000) 28 O 1.961819 4.656542 24.697044 ( 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 3.198044 6.239049 20.162678 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000568 6.244765 23.378080 ( 0.0000, 0.0000, 0.0000) 38 O 3.200274 6.228196 22.578005 ( 0.0000, 0.0000, 0.0000) 39 O 1.241944 7.785886 21.426020 ( 0.0000, 0.0000, 0.0000) 40 O 5.156424 7.785411 21.424973 ( 0.0000, 0.0000, 0.0000) 41 O 0.004965 6.219556 26.022444 ( 0.0000, 0.0000, 0.0000) 42 O 4.417902 7.742155 24.722948 ( 0.0000, 0.0000, 0.0000) 43 O 1.975704 7.742916 24.716418 ( 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 0.001168 0.003823 21.442641 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199129 1.509402 21.444392 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196475 -0.059791 24.933395 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000340 1.575714 24.735658 ( 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 0.001051 3.103907 21.443570 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199180 4.678028 21.389518 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198911 3.134338 24.502425 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001452 4.762467 24.794377 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001473 6.222588 21.420552 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199390 7.810196 21.453955 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000514 7.724278 24.724317 ( 0.0000, 0.0000, 0.0000) 70 O 3.183413 0.024571 26.627279 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197990 6.204401 24.527790 ( 0.0000, 0.0000, 1.1000) 72 O 1.985760 1.576729 24.705570 ( 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 magmom iter: 1 07:37:04 +0.73 +inf -644.539617 3 1 +0.0769 iter: 2 07:38:06 -0.31 -1.01 -640.326728 3 1 +0.0184 iter: 3 07:39:07 -0.67 -1.01 -657.246233 4 1 +0.0717 iter: 4 07:40:09 -0.69 -0.99 -595.295119 36 1 +0.2069 iter: 5 07:41:10 -0.47 -1.11 -604.879133 36 1 +0.0058 iter: 6 07:42:12 -0.96 -1.10 -554.753765 37 1 +0.0230 iter: 7 07:43:14 -1.05 -1.22 -538.961379 37 1 +0.0237 iter: 8 07:44:16 -1.45 -1.31 -537.127057 37 1 +0.0110 iter: 9 07:45:17 -1.72 -1.31 -529.645996 3 1 +0.0143 iter: 10 07:46:19 -1.86 -1.38 -524.971771 3 1 +0.0153 iter: 11 07:47:21 -1.76 -1.44 -522.814750 4 1 +0.0310 iter: 12 07:48:22 -1.57 -1.49 -522.221301 4 1 +0.0103 iter: 13 07:49:23 -1.84 -1.53 -520.129224 3 1 +0.0123 iter: 14 07:50:25 -2.85 -1.59 -520.015055 3 1 +0.0160 iter: 15 07:51:26 -3.32 -1.59 -520.064008 3 1 +0.0160 iter: 16 07:52:28 -3.09 -1.60 -520.964510 3 1 +0.0417 iter: 17 07:53:29 -2.68 -1.58 -520.262017 4 1 +0.0191 iter: 18 07:54:30 -2.44 -1.67 -520.647849 5 1 +0.0425 iter: 19 07:55:32 -2.47 -1.75 -520.417081 4 1 +0.0271 iter: 20 07:56:33 -2.63 -1.87 -520.649988 4 1 +0.0537 iter: 21 07:57:35 -2.84 -1.95 -520.424167 3 1 +0.0274 iter: 22 07:58:36 -3.09 -2.05 -520.498714 3 1 +0.0526 iter: 23 07:59:37 -2.95 -2.08 -520.225582 3 1 +0.0385 iter: 24 08:00:39 -2.96 -2.25 -520.227878 3 1 +0.0589 iter: 25 08:01:40 -3.27 -2.24 -520.108099 3 1 +0.0272 iter: 26 08:02:42 -3.46 -2.31 -520.097688 3 1 +0.0249 iter: 27 08:03:43 -3.43 -2.28 -520.019773 3 1 +0.0465 iter: 28 08:04:45 -3.57 -2.30 -520.000021 2 1 +0.0128 iter: 29 08:05:47 -3.54 -2.30 -520.034520 4 1 +0.0005 iter: 30 08:06:48 -3.62 -2.26 -519.938276 2 1 +0.0040 iter: 31 08:07:50 -3.78 -2.30 -519.911731 3 1 -0.0007 iter: 32 08:08:51 -3.67 -2.31 -519.879747 3 1 -0.0177 iter: 33 08:09:53 -3.53 -2.32 -519.874388 4 1 +0.0303 iter: 34 08:10:54 -4.11 -2.32 -519.897972 3 1 +0.0452 iter: 35 08:11:56 -3.62 -2.30 -519.829194 4 1 +0.0393 iter: 36 08:12:57 -3.65 -2.37 -519.820034 3 1 +0.0530 iter: 37 08:13:58 -3.41 -2.38 -519.815454 4 1 +0.0235 iter: 38 08:15:00 -3.44 -2.43 -519.939101 3 1 +0.0625 iter: 39 08:16:01 -3.60 -2.30 -519.796678 4 1 +0.0283 iter: 40 08:17:03 -3.94 -2.49 -519.789397 3 1 +0.0332 iter: 41 08:18:05 -3.97 -2.55 -519.790516 3 1 +0.0298 iter: 42 08:19:06 -4.09 -2.59 -519.808075 3 1 +0.0367 iter: 43 08:20:08 -4.46 -2.60 -519.791268 3 1 +0.0451 iter: 44 08:21:09 -4.30 -2.68 -519.796298 3 1 +0.0341 iter: 45 08:22:10 -4.07 -2.78 -519.798937 3 1 +0.0366 iter: 46 08:23:11 -4.12 -2.87 -519.817203 3 1 +0.0496 iter: 47 08:24:13 -4.37 -2.77 -519.806343 3 1 +0.0477 iter: 48 08:25:14 -4.47 -2.83 -519.796017 3 1 +0.0667 iter: 49 08:26:16 -4.37 -2.95 -519.793543 2 1 +0.0252 iter: 50 08:27:17 -4.56 -2.96 -519.793602 2 1 +0.0058 iter: 51 08:28:19 -5.06 -2.97 -519.791464 3 1 +0.0397 iter: 52 08:29:20 -5.03 -2.98 -519.789489 2 1 +0.0216 iter: 53 08:30:21 -4.87 -3.01 -519.788204 3 1 +0.0674 iter: 54 08:31:23 -4.99 -3.03 -519.788661 3 1 +0.0358 iter: 55 08:32:24 -5.15 -3.04 -519.787381 3 1 +0.0962 iter: 56 08:33:25 -5.21 -3.04 -519.786316 3 1 +0.0629 iter: 57 08:34:27 -4.95 -3.09 -519.785766 3 1 +0.1457 iter: 58 08:35:28 -4.83 -3.13 -519.785813 3 1 +0.0824 iter: 59 08:36:30 -5.02 -3.17 -519.785905 3 1 +0.1967 iter: 60 08:37:31 -4.90 -3.16 -519.786168 3 1 +0.1042 iter: 61 08:38:32 -4.71 -3.25 -519.785776 3 1 +0.2709 iter: 62 08:39:34 -4.58 -3.31 -519.788588 3 1 +0.0979 iter: 63 08:40:36 -4.85 -3.32 -519.787441 3 1 +0.3095 iter: 64 08:41:37 -4.61 -3.27 -519.793819 2 1 +0.0483 iter: 65 08:42:38 -5.13 -3.35 -519.791716 2 1 +0.2841 iter: 66 08:43:40 -4.48 -3.36 -519.805712 2 1 -0.1659 iter: 67 08:44:41 -4.74 -3.37 -519.813619 3 1 -0.0519 iter: 68 08:45:43 -4.76 -3.24 -519.809005 3 1 -0.4449 iter: 69 08:46:44 -4.85 -3.28 -519.820814 2 1 -0.4689 iter: 70 08:47:46 -4.34 -3.26 -519.796130 2 1 -0.4791 iter: 71 08:48:47 -4.71 -3.26 -519.815303 2 1 -0.6856 iter: 72 08:49:48 -4.49 -3.08 -519.789395 3 1 -0.4377 iter: 73 08:50:49 -4.21 -3.42 -519.787269 2 1 -0.3286 iter: 74 08:51:51 -4.58 -3.43 -519.792615 2 1 -0.5932 iter: 75 08:52:53 -4.34 -3.45 -519.790637 3 1 -0.3963 iter: 76 08:53:55 -4.45 -3.52 -519.797253 2 1 -0.7199 iter: 77 08:54:56 -4.26 -3.26 -519.798127 3 1 -0.4507 iter: 78 08:55:58 -4.36 -3.63 -519.800648 2 1 -0.8937 iter: 79 08:56:59 -3.96 -3.62 -519.819968 2 1 -0.3034 iter: 80 08:58:01 -4.73 -3.52 -519.819955 2 1 -0.6373 iter: 81 08:59:02 -3.98 -3.51 -519.852071 2 1 +0.1804 iter: 82 09:00:04 -4.37 -3.32 -519.868096 2 1 -0.0127 iter: 83 09:01:05 -3.93 -3.25 -519.846575 3 1 +1.0627 iter: 84 09:02:07 -4.13 -3.27 -519.866595 2 1 +0.6106 iter: 85 09:03:08 -4.44 -3.30 -519.884610 2 1 +0.7915 iter: 86 09:04:10 -4.38 -2.97 -519.899306 2 1 +0.9618 iter: 87 09:05:11 -4.58 -3.14 -519.874203 2 1 +0.7323 iter: 88 09:06:13 -4.64 -3.24 -519.880275 3 1 +0.5975 iter: 89 09:07:14 -4.62 -3.21 -519.898341 2 1 +0.9718 iter: 90 09:08:16 -4.57 -3.21 -519.895586 2 1 +0.5684 iter: 91 09:09:17 -4.52 -3.15 -519.915485 3 1 +0.6095 iter: 92 09:10:18 -4.80 -3.06 -519.904267 3 1 +0.5232 iter: 93 09:11:20 -4.39 -3.15 -519.944032 2 1 +0.6273 iter: 94 09:12:21 -3.84 -3.07 -519.902974 2 1 +0.3244 iter: 95 09:13:23 -4.31 -2.88 -519.904305 3 1 +0.2585 iter: 96 09:14:24 -4.38 -3.17 -519.917501 2 1 +0.1498 iter: 97 09:15:26 -4.09 -3.05 -519.947099 3 1 -0.0865 iter: 98 09:16:27 -3.97 -3.02 -519.992728 2 1 -0.1285 iter: 99 09:17:29 -4.51 -2.99 -520.011279 2 1 -0.0069 iter: 100 09:18:30 -3.80 -2.80 -519.979459 3 1 -0.1743 iter: 101 09:19:31 -3.82 -3.00 -519.967229 3 1 -0.1078 iter: 102 09:20:33 -4.12 -3.04 -519.972510 2 1 -0.0709 iter: 103 09:21:34 -4.22 -2.95 -519.992746 3 1 +0.1683 iter: 104 09:22:36 -4.51 -2.91 -519.967967 2 1 +0.0342 iter: 105 09:23:38 -4.65 -3.11 -519.965079 3 1 +0.0357 iter: 106 09:24:39 -4.47 -3.14 -519.968612 3 1 +0.1719 iter: 107 09:25:41 -4.67 -3.14 -519.961258 2 1 +0.1016 iter: 108 09:26:42 -4.89 -3.28 -519.962280 2 1 +0.1558 iter: 109 09:27:44 -4.88 -3.33 -519.960754 2 1 +0.1579 iter: 110 09:28:45 -4.89 -3.41 -519.962976 3 1 +0.2150 iter: 111 09:29:47 -5.12 -3.42 -519.962018 2 1 +0.2105 iter: 112 09:30:49 -5.39 -3.49 -519.962974 2 1 +0.2341 iter: 113 09:31:50 -5.29 -3.50 -519.963546 2 1 +0.2465 iter: 114 09:32:52 -5.32 -3.50 -519.964412 2 1 +0.2542 iter: 115 09:33:53 -5.29 -3.48 -519.964654 2 1 +0.2771 iter: 116 09:34:54 -5.31 -3.42 -519.963850 2 1 +0.2579 iter: 117 09:35:56 -5.53 -3.45 -519.963980 2 1 +0.2530 iter: 118 09:36:57 -5.15 -3.41 -519.966834 2 1 +0.2509 iter: 119 09:37:59 -4.66 -3.40 -519.969429 2 1 +0.3643 iter: 120 09:39:00 -4.91 -3.19 -519.965569 2 1 +0.3317 iter: 121 09:40:02 -4.91 -3.45 -519.963407 2 1 +0.2726 iter: 122 09:41:03 -5.57 -3.44 -519.963225 2 1 +0.2803 iter: 123 09:42:05 -5.44 -3.58 -519.963496 2 1 +0.2635 iter: 124 09:43:07 -5.34 -3.65 -519.963667 2 1 +0.2271 iter: 125 09:44:08 -5.50 -3.67 -519.965928 2 1 +0.2412 iter: 126 09:45:10 -5.84 -3.57 -519.964074 2 1 +0.2085 iter: 127 09:46:11 -5.86 -3.78 -519.964281 2 1 +0.1884 iter: 128 09:47:12 -5.57 -3.85 -519.964910 2 1 +0.1472 iter: 129 09:48:14 -5.85 -3.89 -519.966117 2 1 +0.1700 iter: 130 09:49:16 -5.92 -3.72 -519.964976 2 1 +0.1242 iter: 131 09:50:17 -5.78 -3.88 -519.965499 2 1 +0.1143 iter: 132 09:51:19 -5.90 -4.03 -519.965513 2 1 +0.1128 iter: 133 09:52:20 -6.13 -4.05 -519.966089 2 1 +0.1013 Converged after 133 iterations. Dipole moment: (-60.818905, -49.311920, -0.216666) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.118588) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004230) 1 O ( 0.000000, 0.000000, 0.004621) 2 O ( 0.000000, 0.000000, 0.011743) 3 O ( 0.000000, 0.000000, 0.011761) 4 O ( 0.000000, 0.000000, -0.017094) 5 O ( 0.000000, 0.000000, -0.001999) 6 O ( 0.000000, 0.000000, 0.001910) 7 O ( 0.000000, 0.000000, 0.001907) 8 O ( 0.000000, 0.000000, 0.002046) 9 O ( 0.000000, 0.000000, -0.013385) 10 O ( 0.000000, 0.000000, -0.003115) 11 O ( 0.000000, 0.000000, -0.003140) 12 O ( 0.000000, 0.000000, 0.031379) 13 O ( 0.000000, 0.000000, -0.002593) 14 O ( 0.000000, 0.000000, 0.004252) 15 O ( 0.000000, 0.000000, -0.001485) 16 O ( 0.000000, 0.000000, -0.000623) 17 O ( 0.000000, 0.000000, -0.000643) 18 O ( 0.000000, 0.000000, -0.004012) 19 O ( 0.000000, 0.000000, -0.004453) 20 O ( 0.000000, 0.000000, -0.001877) 21 O ( 0.000000, 0.000000, -0.001880) 22 O ( 0.000000, 0.000000, 0.018173) 23 O ( 0.000000, 0.000000, -0.002026) 24 O ( 0.000000, 0.000000, 0.001576) 25 O ( 0.000000, 0.000000, 0.001559) 26 O ( 0.000000, 0.000000, -0.007411) 27 O ( 0.000000, 0.000000, 0.001373) 28 O ( 0.000000, 0.000000, 0.001460) 29 O ( 0.000000, 0.000000, 0.000907) 30 O ( 0.000000, 0.000000, -0.004757) 31 O ( 0.000000, 0.000000, 0.003817) 32 O ( 0.000000, 0.000000, 0.003811) 33 O ( 0.000000, 0.000000, -0.005665) 34 O ( 0.000000, 0.000000, -0.000757) 35 O ( 0.000000, 0.000000, -0.000329) 36 O ( 0.000000, 0.000000, -0.000341) 37 O ( 0.000000, 0.000000, -0.027648) 38 O ( 0.000000, 0.000000, 0.057968) 39 O ( 0.000000, 0.000000, -0.000398) 40 O ( 0.000000, 0.000000, -0.000404) 41 O ( 0.000000, 0.000000, -0.096443) 42 O ( 0.000000, 0.000000, 0.024178) 43 O ( 0.000000, 0.000000, 0.024094) 44 O ( 0.000000, 0.000000, -0.116003) 45 O ( 0.000000, 0.000000, -0.008840) 46 O ( 0.000000, 0.000000, 0.092331) 47 Ru ( 0.000000, 0.000000, 0.301119) 48 Ru ( 0.000000, 0.000000, -0.773668) 49 Ru ( 0.000000, 0.000000, 0.031258) 50 Ru ( 0.000000, 0.000000, 0.018017) 51 Ru ( 0.000000, 0.000000, -0.042087) 52 Ru ( 0.000000, 0.000000, -0.060871) 53 Ru ( 0.000000, 0.000000, -0.008567) 54 Ru ( 0.000000, 0.000000, 0.492865) 55 Ru ( 0.000000, 0.000000, 0.084444) 56 Ru ( 0.000000, 0.000000, 0.714208) 57 Ru ( 0.000000, 0.000000, -0.030942) 58 Ru ( 0.000000, 0.000000, -0.003218) 59 Ru ( 0.000000, 0.000000, -0.111642) 60 Ru ( 0.000000, 0.000000, 0.060725) 61 Ru ( 0.000000, 0.000000, -0.233655) 62 Ru ( 0.000000, 0.000000, -0.535168) 63 Ru ( 0.000000, 0.000000, -0.187989) 64 Ru ( 0.000000, 0.000000, -0.058717) 65 Ru ( 0.000000, 0.000000, -0.032567) 66 Ru ( 0.000000, 0.000000, -0.033712) 67 Ru ( 0.000000, 0.000000, 0.120865) 68 Ru ( 0.000000, 0.000000, -0.198725) 69 Ru ( 0.000000, 0.000000, -0.382468) 70 O ( 0.000000, 0.000000, -0.019765) 71 Ni ( 0.000000, 0.000000, 1.077015) 72 O ( 0.000000, 0.000000, -0.002569) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.015003 Potential: -545.606888 External: +0.000000 XC: -382.177771 Entropy (-ST): -0.392157 Local: +22.999646 -------------------------- Free energy: -520.162167 Extrapolated: -519.966089 Dipole-layer corrected work functions: 5.669467, 6.326812 eV Spin contamination: 3.512415 electrons Fermi level: -5.99814 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06340 0.26224 -6.08916 0.28687 0 338 -6.01776 0.19895 -6.07967 0.27875 0 339 -5.98984 0.15287 -6.01182 0.18933 0 340 -5.92654 0.06427 -5.90668 0.04611 1 337 -6.08113 0.28007 -6.08732 0.28538 1 338 -6.01887 0.20072 -5.99374 0.15934 1 339 -5.98122 0.13873 -5.95992 0.10590 1 340 -5.94521 0.08586 -5.90420 0.04417 No gap Forces in eV/Ang: 0 O 0.00026 -0.00928 -0.27836 1 O -0.00007 0.00775 0.42791 2 O -0.57822 -0.01061 -0.68671 3 O 0.57818 -0.01062 -0.68675 4 O -0.00075 -0.06361 -0.03821 5 O 0.00399 0.02860 0.49682 6 O 0.02235 0.01024 -0.09239 7 O -0.02206 0.01014 -0.09080 8 O 0.00118 -0.00179 -0.00308 9 O -0.00022 -0.00751 0.01740 10 O -0.00429 -0.00304 0.00650 11 O -0.00131 -0.00331 0.00705 12 O -0.00076 0.01332 -0.00727 13 O 0.01905 -0.01568 -0.00040 14 O 0.00014 0.01083 -0.34817 15 O -0.00004 0.01534 0.58983 16 O -0.55418 -0.00306 -0.68704 17 O 0.55411 -0.00316 -0.68706 18 O -0.00057 0.04123 -0.01727 19 O 0.00590 -0.05177 0.50610 20 O -0.04492 -0.00877 -0.03711 21 O 0.04509 -0.00877 -0.03560 22 O 0.00406 -0.02912 -0.01033 23 O -0.00484 0.00591 0.10583 24 O 0.01107 -0.00173 0.00987 25 O -0.01438 -0.00328 0.01273 26 O -0.00241 0.02258 -0.01376 27 O -0.00953 0.01694 -0.01787 28 O 0.00910 0.02247 -0.00578 29 O 0.00017 -0.00112 -0.31416 30 O -0.00008 -0.00065 0.39677 31 O -0.35627 0.01800 -0.68059 32 O 0.35604 0.01800 -0.68071 33 O 0.00010 -0.01321 0.05122 34 O 0.00648 0.06987 0.45061 35 O -0.00171 0.00253 -0.06427 36 O 0.00191 0.00262 -0.06309 37 O 0.00261 -0.00152 -0.00991 38 O -0.00363 -0.00264 -0.00398 39 O 0.00567 -0.00182 -0.00346 40 O -0.01084 -0.00106 0.00275 41 O -0.01366 -0.02273 -0.02982 42 O 0.00636 -0.01284 0.02444 43 O -0.00078 -0.02181 0.01786 44 O 0.00008 0.21826 1.45414 45 O 0.00011 -0.03078 1.25007 46 O -0.00006 -0.18622 1.51497 47 Ru 0.00013 -0.01573 1.61651 48 Ru 0.00019 0.08100 -2.53608 49 Ru 0.00004 0.06560 0.09744 50 Ru -0.00164 0.03923 -0.28287 51 Ru -0.00109 -0.00430 0.01920 52 Ru -0.00178 -0.00898 0.01734 53 Ru 0.00020 -0.00492 0.02641 54 Ru 0.00353 -0.00122 0.01006 55 Ru 0.00017 0.01934 1.71313 56 Ru 0.00015 -0.05023 -2.50886 57 Ru 0.00033 -0.13181 0.32266 58 Ru -0.00229 -0.06597 -0.35192 59 Ru -0.00178 -0.00824 0.00980 60 Ru -0.00184 -0.01979 -0.01793 61 Ru -0.00855 -0.00927 0.00198 62 Ru -0.00325 -0.01474 0.01550 63 Ru 0.00001 -0.01208 1.65319 64 Ru 0.00031 -0.04554 -2.15123 65 Ru -0.00002 0.06044 0.18361 66 Ru -0.00143 0.01217 -0.32059 67 Ru -0.00247 0.00675 0.00805 68 Ru -0.00355 0.03508 0.00714 69 Ru 0.00205 0.00288 0.02572 70 O -0.00032 0.00370 0.00053 71 Ni -0.00231 -0.00110 0.03978 72 O -0.01309 -0.01028 -0.00692 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198188 -0.000467 20.155756 ( 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 -0.001114 0.032824 23.406038 ( 0.0000, 0.0000, 0.0000) 9 O 3.201772 -0.000302 22.766853 ( 0.0000, 0.0000, 0.0000) 10 O 1.245997 1.548074 21.425864 ( 0.0000, 0.0000, 0.0000) 11 O 5.151597 1.548362 21.424821 ( 0.0000, 0.0000, 0.0000) 12 O 0.000370 -0.007119 25.781218 ( 0.0000, 0.0000, 0.0000) 13 O 4.410303 1.575270 24.709367 ( 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 3.198082 3.098362 20.156871 ( 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 -0.001283 3.085211 23.407440 ( 0.0000, 0.0000, 0.0000) 23 O 3.200129 3.107614 22.627142 ( 0.0000, 0.0000, 0.0000) 24 O 1.239933 4.661057 21.414277 ( 0.0000, 0.0000, 0.0000) 25 O 5.158325 4.661566 21.411902 ( 0.0000, 0.0000, 0.0000) 26 O 0.005009 3.135724 25.831785 ( 0.0000, 0.0000, 0.0000) 27 O 4.435342 4.656539 24.702413 ( 0.0000, 0.0000, 0.0000) 28 O 1.961949 4.656863 24.696961 ( 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 3.198045 6.238860 20.163410 ( 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 -0.000530 6.244743 23.377938 ( 0.0000, 0.0000, 0.0000) 38 O 3.200222 6.228159 22.577948 ( 0.0000, 0.0000, 0.0000) 39 O 1.242025 7.785860 21.425970 ( 0.0000, 0.0000, 0.0000) 40 O 5.156269 7.785396 21.425013 ( 0.0000, 0.0000, 0.0000) 41 O 0.004769 6.219231 26.022018 ( 0.0000, 0.0000, 0.0000) 42 O 4.417993 7.741971 24.723298 ( 0.0000, 0.0000, 0.0000) 43 O 1.975693 7.742604 24.716673 ( 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 0.001153 0.003762 21.442916 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199104 1.509274 21.444639 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196478 -0.059862 24.933773 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000390 1.575697 24.735801 ( 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 0.001025 3.103790 21.443709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199154 4.677745 21.389262 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198789 3.134206 24.502453 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001406 4.762256 24.794599 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001438 6.222684 21.420667 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199339 7.810697 21.454057 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000485 7.724319 24.724685 ( 0.0000, 0.0000, 0.0000) 70 O 3.183408 0.024624 26.627287 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197957 6.204385 24.528358 ( 0.0000, 0.0000, 1.1000) 72 O 1.985573 1.576582 24.705472 ( 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 magmom iter: 1 09:55:18 -3.55 +inf -521.067943 3 1 -0.5097 iter: 2 09:56:20 -2.29 -2.07 -536.998218 4 1 +0.5398 iter: 3 09:57:21 -2.50 -1.48 -519.947980 4 1 -0.0925 iter: 4 09:58:23 -3.34 -2.93 -519.941605 3 1 -0.0548 iter: 5 09:59:24 -3.82 -3.13 -519.946045 3 1 -0.0450 iter: 6 10:00:26 -4.23 -3.29 -519.959604 3 1 +0.0415 iter: 7 10:01:27 -4.40 -3.19 -519.940498 3 1 -0.0863 iter: 8 10:02:28 -4.49 -3.35 -519.933787 2 1 -0.1746 iter: 9 10:03:29 -4.77 -3.23 -519.933450 2 1 -0.2322 iter: 10 10:04:30 -4.76 -3.25 -519.937880 2 1 -0.2316 iter: 11 10:05:32 -4.47 -3.20 -519.931060 2 1 -0.1846 iter: 12 10:06:33 -4.66 -3.26 -519.934845 2 1 -0.1398 iter: 13 10:07:34 -4.90 -3.51 -519.927514 2 1 -0.1877 iter: 14 10:08:36 -4.85 -3.25 -519.920430 2 1 -0.1694 iter: 15 10:09:37 -4.29 -3.27 -519.945833 3 1 -0.1698 iter: 16 10:10:39 -4.21 -3.60 -519.955883 2 1 -0.1571 iter: 17 10:11:41 -4.26 -3.58 -519.971326 3 1 -0.0806 iter: 18 10:12:42 -4.62 -3.40 -519.954191 2 1 -0.1630 iter: 19 10:13:43 -5.12 -3.70 -519.960831 2 1 -0.1389 iter: 20 10:14:45 -4.64 -3.61 -519.976591 3 1 -0.0606 iter: 21 10:15:47 -4.56 -3.38 -519.959905 2 1 -0.1337 iter: 22 10:16:49 -4.41 -3.66 -519.979958 3 1 -0.0476 iter: 23 10:17:50 -4.18 -3.37 -519.991068 2 1 -0.0158 iter: 24 10:18:52 -4.38 -3.26 -519.997211 2 1 -0.0360 iter: 25 10:19:53 -4.56 -3.21 -520.002389 2 1 -0.0520 iter: 26 10:20:55 -5.15 -3.14 -519.990750 3 1 -0.1095 iter: 27 10:21:57 -4.90 -3.10 -519.982975 3 1 -0.0970 iter: 28 10:22:58 -4.75 -3.32 -519.976688 2 1 -0.1146 iter: 29 10:24:00 -4.91 -3.41 -519.977324 2 1 -0.0936 iter: 30 10:25:02 -4.97 -3.29 -519.976558 3 1 -0.1935 iter: 31 10:26:03 -4.96 -3.27 -519.975098 2 1 -0.1616 iter: 32 10:27:04 -4.92 -3.50 -519.974962 2 1 -0.1926 iter: 33 10:28:06 -4.63 -3.57 -519.976627 2 1 -0.2456 iter: 34 10:29:08 -5.32 -3.46 -519.976252 2 1 -0.2533 iter: 35 10:30:09 -5.15 -3.52 -519.977339 2 1 -0.3181 iter: 36 10:31:11 -5.05 -3.41 -519.975745 2 1 -0.2776 iter: 37 10:32:12 -5.18 -3.28 -519.976286 2 1 -0.2312 iter: 38 10:33:14 -5.65 -3.49 -519.976048 2 1 -0.2418 iter: 39 10:34:15 -5.49 -3.53 -519.977900 2 1 -0.2512 iter: 40 10:35:17 -4.77 -3.44 -519.975385 2 1 -0.2314 iter: 41 10:36:18 -5.30 -3.71 -519.975471 2 1 -0.2200 iter: 42 10:37:20 -5.82 -3.66 -519.973697 2 1 -0.2616 iter: 43 10:38:22 -5.67 -3.64 -519.973691 2 1 -0.2420 iter: 44 10:39:23 -6.34 -3.85 -519.973514 2 1 -0.2533 iter: 45 10:40:24 -5.70 -3.89 -519.973104 2 1 -0.2875 iter: 46 10:41:26 -5.43 -3.92 -519.974061 2 1 -0.2236 iter: 47 10:42:28 -5.10 -3.86 -519.974482 2 1 -0.1868 iter: 48 10:43:30 -5.78 -3.74 -519.975377 2 1 -0.1953 iter: 49 10:44:31 -6.46 -3.65 -519.974943 2 1 -0.1955 iter: 50 10:45:33 -5.78 -3.69 -519.973664 2 1 -0.2671 iter: 51 10:46:34 -5.51 -3.40 -519.974276 2 1 -0.2046 iter: 52 10:47:36 -5.66 -3.81 -519.972810 2 1 -0.2333 iter: 53 10:48:37 -6.27 -4.04 -519.972750 2 1 -0.2277 Converged after 53 iterations. Dipole moment: (-60.816267, -49.225709, -0.221262) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.186949) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003875) 1 O ( 0.000000, 0.000000, -0.001689) 2 O ( 0.000000, 0.000000, 0.012072) 3 O ( 0.000000, 0.000000, 0.012090) 4 O ( 0.000000, 0.000000, -0.016539) 5 O ( 0.000000, 0.000000, -0.001434) 6 O ( 0.000000, 0.000000, 0.002005) 7 O ( 0.000000, 0.000000, 0.002002) 8 O ( 0.000000, 0.000000, 0.002976) 9 O ( 0.000000, 0.000000, -0.015264) 10 O ( 0.000000, 0.000000, -0.003328) 11 O ( 0.000000, 0.000000, -0.003351) 12 O ( 0.000000, 0.000000, 0.029986) 13 O ( 0.000000, 0.000000, -0.002616) 14 O ( 0.000000, 0.000000, 0.004447) 15 O ( 0.000000, 0.000000, -0.005377) 16 O ( 0.000000, 0.000000, -0.004105) 17 O ( 0.000000, 0.000000, -0.004127) 18 O ( 0.000000, 0.000000, -0.002802) 19 O ( 0.000000, 0.000000, -0.003868) 20 O ( 0.000000, 0.000000, -0.002215) 21 O ( 0.000000, 0.000000, -0.002221) 22 O ( 0.000000, 0.000000, 0.019528) 23 O ( 0.000000, 0.000000, -0.002467) 24 O ( 0.000000, 0.000000, 0.001934) 25 O ( 0.000000, 0.000000, 0.001909) 26 O ( 0.000000, 0.000000, 0.003344) 27 O ( 0.000000, 0.000000, 0.002227) 28 O ( 0.000000, 0.000000, 0.002365) 29 O ( 0.000000, 0.000000, -0.001176) 30 O ( 0.000000, 0.000000, -0.004921) 31 O ( 0.000000, 0.000000, 0.004473) 32 O ( 0.000000, 0.000000, 0.004470) 33 O ( 0.000000, 0.000000, -0.005551) 34 O ( 0.000000, 0.000000, -0.000069) 35 O ( 0.000000, 0.000000, 0.000262) 36 O ( 0.000000, 0.000000, 0.000250) 37 O ( 0.000000, 0.000000, -0.030658) 38 O ( 0.000000, 0.000000, 0.059580) 39 O ( 0.000000, 0.000000, -0.000281) 40 O ( 0.000000, 0.000000, -0.000286) 41 O ( 0.000000, 0.000000, -0.101544) 42 O ( 0.000000, 0.000000, 0.022786) 43 O ( 0.000000, 0.000000, 0.022670) 44 O ( 0.000000, 0.000000, -0.156200) 45 O ( 0.000000, 0.000000, 0.007624) 46 O ( 0.000000, 0.000000, 0.058895) 47 Ru ( 0.000000, 0.000000, 0.382132) 48 Ru ( 0.000000, 0.000000, -0.802716) 49 Ru ( 0.000000, 0.000000, 0.052184) 50 Ru ( 0.000000, 0.000000, 0.024907) 51 Ru ( 0.000000, 0.000000, -0.048725) 52 Ru ( 0.000000, 0.000000, -0.060421) 53 Ru ( 0.000000, 0.000000, 0.002794) 54 Ru ( 0.000000, 0.000000, 0.546408) 55 Ru ( 0.000000, 0.000000, 0.015675) 56 Ru ( 0.000000, 0.000000, 0.864931) 57 Ru ( 0.000000, 0.000000, -0.045766) 58 Ru ( 0.000000, 0.000000, 0.000571) 59 Ru ( 0.000000, 0.000000, -0.118585) 60 Ru ( 0.000000, 0.000000, 0.072078) 61 Ru ( 0.000000, 0.000000, -0.240183) 62 Ru ( 0.000000, 0.000000, -0.528897) 63 Ru ( 0.000000, 0.000000, -0.211722) 64 Ru ( 0.000000, 0.000000, -0.419576) 65 Ru ( 0.000000, 0.000000, -0.014496) 66 Ru ( 0.000000, 0.000000, -0.043896) 67 Ru ( 0.000000, 0.000000, 0.133084) 68 Ru ( 0.000000, 0.000000, -0.208517) 69 Ru ( 0.000000, 0.000000, -0.445566) 70 O ( 0.000000, 0.000000, -0.012501) 71 Ni ( 0.000000, 0.000000, 1.087934) 72 O ( 0.000000, 0.000000, -0.002579) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.518877 Potential: -545.860177 External: +0.000000 XC: -382.464327 Entropy (-ST): -0.391188 Local: +23.028471 -------------------------- Free energy: -520.168344 Extrapolated: -519.972750 Dipole-layer corrected work functions: 5.651676, 6.322967 eV Spin contamination: 3.915011 electrons Fermi level: -5.98732 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04661 0.25532 -6.09180 0.29663 0 338 -5.99808 0.18452 -6.07366 0.28300 0 339 -5.97585 0.14764 -6.01407 0.21021 0 340 -5.91269 0.06118 -5.90005 0.04954 1 337 -6.05933 0.26949 -6.07750 0.28620 1 338 -6.00424 0.19460 -5.99456 0.17872 1 339 -5.96617 0.13194 -5.95519 0.11489 1 340 -5.93091 0.08150 -5.89964 0.04920 No gap Forces in eV/Ang: 0 O 0.00026 -0.00853 -0.25386 1 O -0.00009 0.00430 0.42449 2 O -0.49708 -0.00881 -0.68087 3 O 0.49705 -0.00883 -0.68093 4 O -0.00077 -0.03862 -0.04430 5 O 0.00388 0.02808 0.50018 6 O 0.02894 0.00779 -0.08339 7 O -0.02865 0.00770 -0.08185 8 O 0.00159 -0.00724 -0.00430 9 O 0.00019 -0.00459 0.01989 10 O -0.00333 -0.00244 0.00648 11 O -0.00142 -0.00264 0.00723 12 O -0.00007 0.00404 0.00233 13 O 0.00608 -0.01004 0.00914 14 O 0.00014 0.00880 -0.34708 15 O -0.00005 0.05287 0.52975 16 O -0.58699 0.00102 -0.69383 17 O 0.58693 0.00095 -0.69385 18 O -0.00068 0.03916 -0.00613 19 O 0.00575 -0.05355 0.51069 20 O -0.05376 -0.00804 -0.03744 21 O 0.05393 -0.00801 -0.03597 22 O 0.00401 -0.02331 -0.00733 23 O -0.00499 0.00604 0.06018 24 O -0.00225 -0.00633 0.00758 25 O -0.00120 -0.00765 0.01033 26 O -0.00230 0.01087 -0.02103 27 O 0.00627 -0.00753 -0.02634 28 O -0.00871 -0.00183 -0.01433 29 O 0.00016 -0.00128 -0.31444 30 O -0.00004 -0.01916 0.43784 31 O -0.38090 0.01005 -0.67769 32 O 0.38069 0.01002 -0.67782 33 O -0.00001 -0.02512 0.01899 34 O 0.00626 0.07170 0.45124 35 O -0.00034 0.00402 -0.06238 36 O 0.00057 0.00408 -0.06122 37 O 0.00219 0.00096 -0.00686 38 O -0.00347 -0.00997 -0.03569 39 O -0.00362 0.00125 -0.00517 40 O -0.00149 0.00184 0.00050 41 O -0.01383 -0.01256 -0.02711 42 O -0.00677 0.00761 0.01941 43 O 0.01025 0.00037 0.01393 44 O 0.00005 0.13094 1.47215 45 O 0.00004 0.06331 1.33060 46 O -0.00004 -0.18837 1.42285 47 Ru 0.00014 -0.00733 1.61693 48 Ru 0.00017 0.07534 -2.44574 49 Ru 0.00007 0.03012 0.11613 50 Ru -0.00163 0.04474 -0.26727 51 Ru -0.00166 -0.00121 0.00877 52 Ru -0.00192 -0.02046 0.01460 53 Ru 0.00150 -0.00017 0.02848 54 Ru 0.00266 0.00882 0.00814 55 Ru 0.00016 -0.00753 1.72775 56 Ru 0.00013 0.00930 -2.55052 57 Ru 0.00036 -0.12630 0.36471 58 Ru -0.00224 -0.06986 -0.34086 59 Ru -0.00163 -0.00851 0.00102 60 Ru -0.00176 0.00006 -0.01598 61 Ru -0.00470 -0.00947 0.00177 62 Ru -0.00280 -0.03775 -0.00839 63 Ru 0.00001 0.00615 1.67028 64 Ru 0.00027 -0.10615 -2.17301 65 Ru 0.00001 0.08342 0.24669 66 Ru -0.00142 0.01163 -0.30566 67 Ru -0.00232 0.00742 0.00352 68 Ru -0.00299 0.01543 -0.01390 69 Ru 0.00175 0.01731 0.02092 70 O -0.00077 0.01454 0.00731 71 Ni -0.00110 0.00209 -0.00014 72 O -0.00310 -0.00612 0.00413 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198146 -0.003088 20.153443 ( 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 -0.001035 0.032535 23.405826 ( 0.0000, 0.0000, 0.0000) 9 O 3.201774 -0.000612 22.767896 ( 0.0000, 0.0000, 0.0000) 10 O 1.245795 1.547928 21.426221 ( 0.0000, 0.0000, 0.0000) 11 O 5.151522 1.548204 21.425215 ( 0.0000, 0.0000, 0.0000) 12 O 0.000352 -0.006712 25.781155 ( 0.0000, 0.0000, 0.0000) 13 O 4.410896 1.574606 24.709679 ( 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 3.198047 3.100555 20.156312 ( 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 -0.001061 3.083814 23.406977 ( 0.0000, 0.0000, 0.0000) 23 O 3.199858 3.107943 22.631359 ( 0.0000, 0.0000, 0.0000) 24 O 1.240075 4.660801 21.414739 ( 0.0000, 0.0000, 0.0000) 25 O 5.157996 4.661233 21.412517 ( 0.0000, 0.0000, 0.0000) 26 O 0.004881 3.136555 25.830775 ( 0.0000, 0.0000, 0.0000) 27 O 4.435372 4.656613 24.701135 ( 0.0000, 0.0000, 0.0000) 28 O 1.961826 4.657247 24.696344 ( 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 3.198047 6.237717 20.165096 ( 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 -0.000402 6.244746 23.377500 ( 0.0000, 0.0000, 0.0000) 38 O 3.200028 6.227757 22.576619 ( 0.0000, 0.0000, 0.0000) 39 O 1.242011 7.785867 21.425721 ( 0.0000, 0.0000, 0.0000) 40 O 5.156000 7.785439 21.425085 ( 0.0000, 0.0000, 0.0000) 41 O 0.004013 6.218338 26.020474 ( 0.0000, 0.0000, 0.0000) 42 O 4.417883 7.741981 24.724465 ( 0.0000, 0.0000, 0.0000) 43 O 1.976036 7.742182 24.717517 ( 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 0.001073 0.003634 21.443606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199001 1.508378 21.445496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196534 -0.059966 24.935297 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000554 1.575981 24.736287 ( 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 0.000933 3.103327 21.443941 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199055 4.677353 21.388345 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198454 3.133690 24.502554 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001243 4.760640 24.794614 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001307 6.223079 21.420951 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199164 7.811937 21.453712 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000383 7.724983 24.725930 ( 0.0000, 0.0000, 0.0000) 70 O 3.183375 0.025207 26.627553 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197872 6.204436 24.529146 ( 0.0000, 0.0000, 1.1000) 72 O 1.985204 1.576163 24.705478 ( 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 magmom iter: 1 10:51:34 -3.22 +inf -521.329494 3 1 +0.2458 iter: 2 10:52:36 -2.18 -2.02 -537.452752 3 1 +0.5884 iter: 3 10:53:38 -2.40 -1.51 -520.024963 4 1 -0.2314 iter: 4 10:54:41 -3.09 -2.69 -519.978668 3 1 -0.3539 iter: 5 10:55:42 -3.47 -3.08 -519.977418 2 1 -0.4118 iter: 6 10:56:44 -4.31 -3.17 -519.974804 2 1 -0.5272 iter: 7 10:57:45 -4.40 -3.16 -519.972937 3 1 -0.4506 iter: 8 10:58:47 -4.72 -3.32 -519.971487 3 1 -0.4379 iter: 9 10:59:49 -4.89 -3.41 -519.971646 3 1 -0.4120 iter: 10 11:00:51 -4.82 -3.47 -519.976764 2 1 -0.5286 iter: 11 11:01:52 -5.13 -3.05 -519.970070 2 1 -0.4185 iter: 12 11:02:54 -5.57 -3.65 -519.970136 2 1 -0.4216 iter: 13 11:03:56 -5.52 -3.62 -519.970346 2 1 -0.4152 iter: 14 11:04:58 -5.56 -3.71 -519.971936 2 1 -0.3807 iter: 15 11:05:59 -5.78 -3.79 -519.971175 2 1 -0.3989 iter: 16 11:07:01 -6.05 -3.79 -519.970776 2 1 -0.4094 iter: 17 11:08:03 -6.34 -3.68 -519.971551 2 1 -0.3841 iter: 18 11:09:05 -6.48 -3.90 -519.971853 2 1 -0.3761 iter: 19 11:10:07 -6.21 -3.90 -519.972576 2 1 -0.3548 iter: 20 11:11:09 -5.95 -3.93 -519.973358 2 1 -0.3281 iter: 21 11:12:11 -5.76 -3.91 -519.974679 2 1 -0.2925 iter: 22 11:13:12 -5.21 -3.81 -519.970757 2 1 -0.4404 iter: 23 11:14:14 -5.80 -3.81 -519.971005 2 1 -0.4154 iter: 24 11:15:16 -6.32 -3.98 -519.971922 2 1 -0.3972 iter: 25 11:16:17 -6.29 -3.81 -519.971345 2 1 -0.4021 iter: 26 11:17:19 -6.11 -4.06 -519.971463 2 1 -0.3910 Converged after 26 iterations. Dipole moment: (-60.784668, -49.004513, -0.215660) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.404901) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005144) 1 O ( 0.000000, 0.000000, -0.005015) 2 O ( 0.000000, 0.000000, 0.013220) 3 O ( 0.000000, 0.000000, 0.013234) 4 O ( 0.000000, 0.000000, -0.016267) 5 O ( 0.000000, 0.000000, -0.001633) 6 O ( 0.000000, 0.000000, 0.002121) 7 O ( 0.000000, 0.000000, 0.002114) 8 O ( 0.000000, 0.000000, 0.002775) 9 O ( 0.000000, 0.000000, -0.015903) 10 O ( 0.000000, 0.000000, -0.003196) 11 O ( 0.000000, 0.000000, -0.003213) 12 O ( 0.000000, 0.000000, 0.027848) 13 O ( 0.000000, 0.000000, -0.001569) 14 O ( 0.000000, 0.000000, 0.005457) 15 O ( 0.000000, 0.000000, -0.008309) 16 O ( 0.000000, 0.000000, -0.003093) 17 O ( 0.000000, 0.000000, -0.003109) 18 O ( 0.000000, 0.000000, -0.002125) 19 O ( 0.000000, 0.000000, -0.004045) 20 O ( 0.000000, 0.000000, -0.001616) 21 O ( 0.000000, 0.000000, -0.001624) 22 O ( 0.000000, 0.000000, 0.018654) 23 O ( 0.000000, 0.000000, -0.002750) 24 O ( 0.000000, 0.000000, 0.002065) 25 O ( 0.000000, 0.000000, 0.002034) 26 O ( 0.000000, 0.000000, -0.002240) 27 O ( 0.000000, 0.000000, 0.003663) 28 O ( 0.000000, 0.000000, 0.003873) 29 O ( 0.000000, 0.000000, -0.000923) 30 O ( 0.000000, 0.000000, -0.007295) 31 O ( 0.000000, 0.000000, 0.007892) 32 O ( 0.000000, 0.000000, 0.007889) 33 O ( 0.000000, 0.000000, -0.005859) 34 O ( 0.000000, 0.000000, -0.000369) 35 O ( 0.000000, 0.000000, 0.000855) 36 O ( 0.000000, 0.000000, 0.000840) 37 O ( 0.000000, 0.000000, -0.029991) 38 O ( 0.000000, 0.000000, 0.058448) 39 O ( 0.000000, 0.000000, -0.000389) 40 O ( 0.000000, 0.000000, -0.000399) 41 O ( 0.000000, 0.000000, -0.104073) 42 O ( 0.000000, 0.000000, 0.022859) 43 O ( 0.000000, 0.000000, 0.022779) 44 O ( 0.000000, 0.000000, -0.164533) 45 O ( 0.000000, 0.000000, 0.006067) 46 O ( 0.000000, 0.000000, 0.016434) 47 Ru ( 0.000000, 0.000000, 0.413198) 48 Ru ( 0.000000, 0.000000, -0.692851) 49 Ru ( 0.000000, 0.000000, 0.077979) 50 Ru ( 0.000000, 0.000000, 0.018349) 51 Ru ( 0.000000, 0.000000, -0.047072) 52 Ru ( 0.000000, 0.000000, -0.071921) 53 Ru ( 0.000000, 0.000000, 0.002325) 54 Ru ( 0.000000, 0.000000, 0.527092) 55 Ru ( 0.000000, 0.000000, -0.007422) 56 Ru ( 0.000000, 0.000000, 0.718141) 57 Ru ( 0.000000, 0.000000, -0.032712) 58 Ru ( 0.000000, 0.000000, -0.000938) 59 Ru ( 0.000000, 0.000000, -0.110765) 60 Ru ( 0.000000, 0.000000, 0.064013) 61 Ru ( 0.000000, 0.000000, -0.204801) 62 Ru ( 0.000000, 0.000000, -0.551843) 63 Ru ( 0.000000, 0.000000, -0.143470) 64 Ru ( 0.000000, 0.000000, -0.618649) 65 Ru ( 0.000000, 0.000000, 0.002959) 66 Ru ( 0.000000, 0.000000, -0.052891) 67 Ru ( 0.000000, 0.000000, 0.129929) 68 Ru ( 0.000000, 0.000000, -0.216535) 69 Ru ( 0.000000, 0.000000, -0.434316) 70 O ( 0.000000, 0.000000, -0.011038) 71 Ni ( 0.000000, 0.000000, 1.085740) 72 O ( 0.000000, 0.000000, -0.001550) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.692694 Potential: -546.055030 External: +0.000000 XC: -382.432171 Entropy (-ST): -0.399609 Local: +23.022848 -------------------------- Free energy: -520.171267 Extrapolated: -519.971463 Dipole-layer corrected work functions: 5.658930, 6.313223 eV Spin contamination: 3.710557 electrons Fermi level: -5.98608 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04909 0.25969 -6.09292 0.29815 0 338 -5.99100 0.17487 -6.06982 0.28074 0 339 -5.96742 0.13593 -6.02122 0.22294 0 340 -5.91407 0.06384 -5.90323 0.05339 1 337 -6.04837 0.25886 -6.07748 0.28718 1 338 -6.00504 0.19790 -5.99172 0.17606 1 339 -5.96286 0.12866 -5.95428 0.11540 1 340 -5.92563 0.07663 -5.92005 0.07025 No gap Forces in eV/Ang: 0 O 0.00020 -0.00955 -0.25149 1 O -0.00008 0.01530 0.49357 2 O -0.47664 -0.02216 -0.67799 3 O 0.47660 -0.02221 -0.67806 4 O -0.00112 -0.00921 -0.02852 5 O 0.00342 0.02877 0.49939 6 O 0.02800 0.00836 -0.08288 7 O -0.02776 0.00826 -0.08147 8 O 0.00282 -0.01286 0.00473 9 O 0.00146 0.00004 0.01692 10 O 0.00229 -0.00651 0.00298 11 O -0.00601 -0.00620 0.00466 12 O 0.00203 -0.00072 0.00854 13 O -0.00430 -0.00853 0.01481 14 O 0.00011 0.00846 -0.34508 15 O -0.00006 0.05827 0.46592 16 O -0.58977 0.00832 -0.69166 17 O 0.58974 0.00827 -0.69170 18 O -0.00116 0.03609 0.02902 19 O 0.00525 -0.05614 0.51362 20 O -0.05913 -0.00591 -0.04510 21 O 0.05926 -0.00584 -0.04380 22 O 0.00469 -0.02722 -0.00663 23 O -0.00386 -0.01720 0.00073 24 O -0.00383 -0.00731 0.00620 25 O -0.00113 -0.00877 0.01011 26 O -0.00246 0.01180 -0.00178 27 O -0.00689 -0.00944 -0.02353 28 O 0.00088 -0.00376 -0.01190 29 O 0.00014 0.00154 -0.32874 30 O -0.00004 -0.03135 0.48449 31 O -0.43546 0.01517 -0.67810 32 O 0.43528 0.01514 -0.67825 33 O -0.00025 -0.03541 -0.00047 34 O 0.00538 0.07183 0.45130 35 O 0.00606 -0.00048 -0.06235 36 O -0.00581 -0.00047 -0.06130 37 O 0.00128 0.00868 -0.00064 38 O -0.00234 -0.00378 -0.02433 39 O -0.00670 0.00362 -0.00229 40 O 0.00159 0.00382 0.00265 41 O -0.01565 -0.01108 -0.00001 42 O -0.00757 0.00901 0.02717 43 O 0.00741 0.00224 0.02217 44 O 0.00007 0.03650 1.45170 45 O 0.00004 0.06180 1.37764 46 O 0.00001 -0.08321 1.39796 47 Ru 0.00014 0.01310 1.60328 48 Ru 0.00014 0.09150 -2.40276 49 Ru 0.00011 0.01310 0.09242 50 Ru -0.00141 0.05149 -0.27125 51 Ru -0.00283 0.00487 -0.00086 52 Ru -0.00202 -0.01249 0.00340 53 Ru 0.00453 -0.00077 -0.04051 54 Ru -0.00062 -0.00860 -0.01409 55 Ru 0.00014 0.00651 1.72049 56 Ru 0.00002 0.01926 -2.47937 57 Ru 0.00039 -0.12091 0.31988 58 Ru -0.00201 -0.07162 -0.34775 59 Ru -0.00111 0.00005 -0.00486 60 Ru -0.00144 0.01463 0.03824 61 Ru 0.00518 0.00140 0.03479 62 Ru -0.00145 -0.00511 -0.02574 63 Ru 0.00001 -0.02790 1.67633 64 Ru 0.00021 -0.14060 -2.32618 65 Ru 0.00009 0.08840 0.24229 66 Ru -0.00121 0.00617 -0.30922 67 Ru -0.00129 -0.01496 0.00757 68 Ru -0.00112 -0.02760 0.00070 69 Ru 0.00024 0.01093 -0.00730 70 O -0.00076 0.01836 0.05237 71 Ni 0.00145 -0.00386 -0.01085 72 O 0.00047 -0.00475 0.01328 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198097 -0.005048 20.151458 ( 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 -0.000932 0.032129 23.405791 ( 0.0000, 0.0000, 0.0000) 9 O 3.201802 -0.000822 22.768872 ( 0.0000, 0.0000, 0.0000) 10 O 1.245708 1.547705 21.426504 ( 0.0000, 0.0000, 0.0000) 11 O 5.151357 1.547979 21.425553 ( 0.0000, 0.0000, 0.0000) 12 O 0.000377 -0.006422 25.781233 ( 0.0000, 0.0000, 0.0000) 13 O 4.411252 1.573991 24.710118 ( 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 3.198002 3.102655 20.156471 ( 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 -0.000829 3.082371 23.406540 ( 0.0000, 0.0000, 0.0000) 23 O 3.199612 3.107813 22.634265 ( 0.0000, 0.0000, 0.0000) 24 O 1.240158 4.660520 21.415164 ( 0.0000, 0.0000, 0.0000) 25 O 5.157699 4.660873 21.413115 ( 0.0000, 0.0000, 0.0000) 26 O 0.004751 3.137370 25.830140 ( 0.0000, 0.0000, 0.0000) 27 O 4.435174 4.656600 24.699911 ( 0.0000, 0.0000, 0.0000) 28 O 1.961856 4.657540 24.695766 ( 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 3.198044 6.236364 20.166315 ( 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 -0.000293 6.244906 23.377196 ( 0.0000, 0.0000, 0.0000) 38 O 3.199859 6.227467 22.575467 ( 0.0000, 0.0000, 0.0000) 39 O 1.241919 7.785927 21.425527 ( 0.0000, 0.0000, 0.0000) 40 O 5.155815 7.785526 21.425194 ( 0.0000, 0.0000, 0.0000) 41 O 0.003230 6.217506 26.019487 ( 0.0000, 0.0000, 0.0000) 42 O 4.417733 7.742060 24.725759 ( 0.0000, 0.0000, 0.0000) 43 O 1.976341 7.741847 24.718504 ( 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 0.000970 0.003633 21.444077 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198897 1.507628 21.446117 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196652 -0.060071 24.935453 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000649 1.575940 24.736326 ( 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 0.000852 3.103039 21.444036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198964 4.677290 21.388507 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198325 3.133393 24.503301 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001110 4.759640 24.794242 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001199 6.223031 21.421301 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199029 7.812278 21.453617 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000312 7.725541 24.726596 ( 0.0000, 0.0000, 0.0000) 70 O 3.183341 0.025879 26.628713 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197841 6.204377 24.529635 ( 0.0000, 0.0000, 1.1000) 72 O 1.984929 1.575784 24.705686 ( 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 magmom iter: 1 11:20:15 -3.54 +inf -520.629399 3 1 -0.0221 iter: 2 11:21:17 -2.55 -2.21 -527.334950 3 1 -0.2394 iter: 3 11:22:19 -2.76 -1.69 -519.982976 3 1 -0.2838 iter: 4 11:23:20 -3.52 -2.99 -519.975242 3 1 -0.2918 iter: 5 11:24:21 -3.89 -3.28 -519.975596 2 1 -0.2701 iter: 6 11:25:23 -4.29 -3.52 -519.976357 2 1 -0.2402 iter: 7 11:26:24 -4.68 -3.67 -519.977519 2 1 -0.2066 iter: 8 11:27:26 -4.93 -3.67 -519.981458 2 1 -0.1602 iter: 9 11:28:27 -5.38 -3.48 -519.979128 2 1 -0.2356 iter: 10 11:29:29 -5.14 -3.29 -519.978938 2 1 -0.1532 iter: 11 11:30:30 -4.83 -3.65 -519.977620 2 1 -0.1688 iter: 12 11:31:32 -5.80 -3.58 -519.977211 2 1 -0.1686 iter: 13 11:32:33 -5.58 -3.68 -519.975647 2 1 -0.2188 iter: 14 11:33:35 -5.73 -3.55 -519.976647 2 1 -0.1950 iter: 15 11:34:37 -6.03 -3.68 -519.975676 2 1 -0.2169 iter: 16 11:35:39 -5.56 -3.86 -519.974509 2 1 -0.2709 iter: 17 11:36:41 -6.22 -3.98 -519.974414 2 1 -0.2627 iter: 18 11:37:42 -6.29 -4.05 -519.974700 2 1 -0.2655 Converged after 18 iterations. Dipole moment: (-60.752893, -48.867294, -0.213470) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.245030) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005372) 1 O ( 0.000000, 0.000000, -0.001490) 2 O ( 0.000000, 0.000000, 0.012211) 3 O ( 0.000000, 0.000000, 0.012225) 4 O ( 0.000000, 0.000000, -0.017874) 5 O ( 0.000000, 0.000000, -0.002001) 6 O ( 0.000000, 0.000000, 0.002228) 7 O ( 0.000000, 0.000000, 0.002219) 8 O ( 0.000000, 0.000000, 0.002801) 9 O ( 0.000000, 0.000000, -0.017332) 10 O ( 0.000000, 0.000000, -0.003168) 11 O ( 0.000000, 0.000000, -0.003179) 12 O ( 0.000000, 0.000000, 0.026927) 13 O ( 0.000000, 0.000000, -0.001261) 14 O ( 0.000000, 0.000000, 0.004976) 15 O ( 0.000000, 0.000000, -0.006198) 16 O ( 0.000000, 0.000000, -0.002538) 17 O ( 0.000000, 0.000000, -0.002554) 18 O ( 0.000000, 0.000000, -0.002393) 19 O ( 0.000000, 0.000000, -0.004616) 20 O ( 0.000000, 0.000000, -0.001877) 21 O ( 0.000000, 0.000000, -0.001888) 22 O ( 0.000000, 0.000000, 0.019005) 23 O ( 0.000000, 0.000000, -0.003043) 24 O ( 0.000000, 0.000000, 0.002202) 25 O ( 0.000000, 0.000000, 0.002167) 26 O ( 0.000000, 0.000000, -0.004550) 27 O ( 0.000000, 0.000000, 0.004030) 28 O ( 0.000000, 0.000000, 0.004302) 29 O ( 0.000000, 0.000000, 0.000935) 30 O ( 0.000000, 0.000000, -0.005217) 31 O ( 0.000000, 0.000000, 0.008930) 32 O ( 0.000000, 0.000000, 0.008927) 33 O ( 0.000000, 0.000000, -0.006211) 34 O ( 0.000000, 0.000000, -0.000547) 35 O ( 0.000000, 0.000000, 0.000822) 36 O ( 0.000000, 0.000000, 0.000810) 37 O ( 0.000000, 0.000000, -0.030808) 38 O ( 0.000000, 0.000000, 0.056337) 39 O ( 0.000000, 0.000000, -0.000477) 40 O ( 0.000000, 0.000000, -0.000491) 41 O ( 0.000000, 0.000000, -0.109160) 42 O ( 0.000000, 0.000000, 0.022454) 43 O ( 0.000000, 0.000000, 0.022356) 44 O ( 0.000000, 0.000000, -0.161453) 45 O ( 0.000000, 0.000000, 0.016764) 46 O ( 0.000000, 0.000000, 0.038722) 47 Ru ( 0.000000, 0.000000, 0.417247) 48 Ru ( 0.000000, 0.000000, -0.698705) 49 Ru ( 0.000000, 0.000000, 0.070821) 50 Ru ( 0.000000, 0.000000, 0.025341) 51 Ru ( 0.000000, 0.000000, -0.043702) 52 Ru ( 0.000000, 0.000000, -0.080186) 53 Ru ( 0.000000, 0.000000, 0.003635) 54 Ru ( 0.000000, 0.000000, 0.538647) 55 Ru ( 0.000000, 0.000000, -0.028644) 56 Ru ( 0.000000, 0.000000, 0.817945) 57 Ru ( 0.000000, 0.000000, -0.040269) 58 Ru ( 0.000000, 0.000000, -0.001656) 59 Ru ( 0.000000, 0.000000, -0.113318) 60 Ru ( 0.000000, 0.000000, 0.066870) 61 Ru ( 0.000000, 0.000000, -0.201028) 62 Ru ( 0.000000, 0.000000, -0.572455) 63 Ru ( 0.000000, 0.000000, -0.118488) 64 Ru ( 0.000000, 0.000000, -0.552171) 65 Ru ( 0.000000, 0.000000, -0.004396) 66 Ru ( 0.000000, 0.000000, -0.053890) 67 Ru ( 0.000000, 0.000000, 0.135959) 68 Ru ( 0.000000, 0.000000, -0.238371) 69 Ru ( 0.000000, 0.000000, -0.451672) 70 O ( 0.000000, 0.000000, -0.010195) 71 Ni ( 0.000000, 0.000000, 1.087323) 72 O ( 0.000000, 0.000000, -0.001244) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.659439 Potential: -545.979012 External: +0.000000 XC: -382.482970 Entropy (-ST): -0.393787 Local: +23.024737 -------------------------- Free energy: -520.171593 Extrapolated: -519.974700 Dipole-layer corrected work functions: 5.659999, 6.307649 eV Spin contamination: 3.876849 electrons Fermi level: -5.98382 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05192 0.26536 -6.09024 0.29788 0 338 -5.99031 0.17745 -6.06846 0.28153 0 339 -5.96959 0.14310 -6.01929 0.22342 0 340 -5.91009 0.06208 -5.90110 0.05350 1 337 -6.05018 0.26346 -6.07826 0.28954 1 338 -6.00512 0.20164 -5.98347 0.16607 1 339 -5.96170 0.13038 -5.94842 0.11001 1 340 -5.92557 0.07925 -5.90539 0.05747 No gap Forces in eV/Ang: 0 O 0.00017 -0.00889 -0.25079 1 O -0.00008 -0.01496 0.44735 2 O -0.47543 -0.02139 -0.68182 3 O 0.47539 -0.02143 -0.68187 4 O -0.00068 0.01959 -0.00538 5 O 0.00288 0.02899 0.50353 6 O 0.02618 0.01076 -0.08385 7 O -0.02596 0.01067 -0.08262 8 O 0.00326 -0.01127 0.01821 9 O 0.00253 -0.00185 0.02812 10 O 0.00767 -0.01105 -0.00242 11 O -0.00918 -0.01051 -0.00023 12 O 0.00331 0.00022 0.01140 13 O -0.01297 -0.00372 0.01549 14 O 0.00007 0.00934 -0.34826 15 O -0.00008 0.03926 0.50200 16 O -0.61361 0.00537 -0.69676 17 O 0.61362 0.00532 -0.69679 18 O -0.00126 0.00216 0.03532 19 O 0.00472 -0.05661 0.51463 20 O -0.05542 -0.00541 -0.04520 21 O 0.05555 -0.00531 -0.04411 22 O 0.00431 -0.02191 -0.00347 23 O -0.00172 -0.03185 -0.06715 24 O -0.00971 -0.00578 0.00441 25 O 0.00363 -0.00731 0.00911 26 O -0.00296 0.00491 0.01352 27 O -0.00725 -0.01250 -0.02171 28 O -0.00136 -0.00688 -0.01161 29 O 0.00009 -0.00115 -0.33112 30 O -0.00003 0.01838 0.48366 31 O -0.42230 0.01840 -0.67737 32 O 0.42212 0.01837 -0.67750 33 O -0.00036 -0.01715 -0.03007 34 O 0.00463 0.07097 0.45189 35 O 0.00400 -0.00439 -0.07066 36 O -0.00373 -0.00445 -0.06974 37 O -0.00014 0.01090 0.01611 38 O -0.00076 0.01064 -0.02045 39 O -0.01174 0.00310 -0.00163 40 O 0.00739 0.00337 0.00141 41 O -0.01476 -0.00939 0.00539 42 O -0.00056 0.01301 0.03187 43 O -0.00312 0.00932 0.02797 44 O 0.00005 0.02838 1.48131 45 O 0.00004 0.07726 1.36701 46 O -0.00000 -0.09414 1.38221 47 Ru 0.00013 0.00959 1.59782 48 Ru 0.00016 0.10551 -2.39099 49 Ru 0.00012 0.00908 0.07402 50 Ru -0.00125 0.04912 -0.27573 51 Ru -0.00306 -0.00106 -0.01875 52 Ru -0.00229 -0.00063 -0.01169 53 Ru 0.00325 0.00545 -0.01756 54 Ru -0.00077 -0.01828 -0.02210 55 Ru 0.00013 0.00905 1.72329 56 Ru -0.00000 -0.00336 -2.54135 57 Ru 0.00044 -0.11511 0.32987 58 Ru -0.00190 -0.06966 -0.35188 59 Ru -0.00105 0.00225 -0.01802 60 Ru -0.00151 0.00052 0.03818 61 Ru 0.00653 -0.00362 0.05860 62 Ru 0.00037 0.00166 -0.04687 63 Ru -0.00001 -0.02783 1.68517 64 Ru 0.00025 -0.13620 -2.29003 65 Ru 0.00018 0.08550 0.24979 66 Ru -0.00110 0.00705 -0.31260 67 Ru -0.00131 -0.01433 -0.00303 68 Ru -0.00071 -0.03326 -0.00776 69 Ru 0.00084 0.00250 -0.02945 70 O 0.00171 0.01801 0.03553 71 Ni 0.00256 -0.00181 -0.01753 72 O 0.00350 -0.00367 0.01850 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198066 -0.005656 20.150555 ( 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 -0.000839 0.031799 23.406068 ( 0.0000, 0.0000, 0.0000) 9 O 3.201852 -0.000951 22.769721 ( 0.0000, 0.0000, 0.0000) 10 O 1.245788 1.547434 21.426586 ( 0.0000, 0.0000, 0.0000) 11 O 5.151143 1.547716 21.425692 ( 0.0000, 0.0000, 0.0000) 12 O 0.000438 -0.006263 25.781412 ( 0.0000, 0.0000, 0.0000) 13 O 4.411243 1.573653 24.710513 ( 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 3.197964 3.103582 20.157054 ( 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 -0.000663 3.081395 23.406290 ( 0.0000, 0.0000, 0.0000) 23 O 3.199481 3.107256 22.634595 ( 0.0000, 0.0000, 0.0000) 24 O 1.240087 4.660326 21.415421 ( 0.0000, 0.0000, 0.0000) 25 O 5.157585 4.660621 21.413520 ( 0.0000, 0.0000, 0.0000) 26 O 0.004649 3.137832 25.830110 ( 0.0000, 0.0000, 0.0000) 27 O 4.434922 4.656484 24.699081 ( 0.0000, 0.0000, 0.0000) 28 O 1.961909 4.657640 24.695369 ( 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 3.198037 6.235565 20.166468 ( 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 -0.000248 6.245136 23.377312 ( 0.0000, 0.0000, 0.0000) 38 O 3.199775 6.227539 22.574768 ( 0.0000, 0.0000, 0.0000) 39 O 1.241727 7.785991 21.425425 ( 0.0000, 0.0000, 0.0000) 40 O 5.155820 7.785606 21.425270 ( 0.0000, 0.0000, 0.0000) 41 O 0.002667 6.216971 26.019144 ( 0.0000, 0.0000, 0.0000) 42 O 4.417707 7.742226 24.726826 ( 0.0000, 0.0000, 0.0000) 43 O 1.976382 7.741774 24.719375 ( 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 0.000880 0.003604 21.444017 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198818 1.507341 21.446205 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196748 -0.060045 24.935241 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000681 1.575600 24.736003 ( 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 0.000801 3.102952 21.443823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198902 4.677200 21.389166 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198359 3.133210 24.504541 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001058 4.759322 24.793429 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001132 6.222784 21.421416 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198958 7.811970 21.453526 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000268 7.725766 24.726431 ( 0.0000, 0.0000, 0.0000) 70 O 3.183356 0.026408 26.629735 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197864 6.204312 24.529706 ( 0.0000, 0.0000, 1.1000) 72 O 1.984833 1.575552 24.706027 ( 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 magmom iter: 1 11:40:38 -3.05 +inf -523.018171 3 1 -0.2284 iter: 2 11:41:40 -1.92 -1.88 -555.189022 4 1 -0.1303 iter: 3 11:42:42 -2.20 -1.38 -520.014924 4 1 -0.0769 iter: 4 11:43:44 -2.94 -2.60 -519.959509 3 1 -0.0587 iter: 5 11:44:46 -3.37 -2.93 -519.960831 3 1 -0.0812 iter: 6 11:45:48 -3.79 -3.07 -520.041240 3 1 +0.0702 iter: 7 11:46:50 -4.04 -2.71 -519.957961 3 1 -0.0933 iter: 8 11:47:51 -4.57 -3.27 -519.957450 2 1 -0.1411 iter: 9 11:48:53 -4.64 -3.33 -519.961072 2 1 -0.2287 iter: 10 11:49:55 -4.58 -3.47 -519.966665 3 1 -0.2451 iter: 11 11:50:57 -5.23 -3.57 -519.962898 2 1 -0.2459 iter: 12 11:51:59 -5.63 -3.48 -519.963196 2 1 -0.2232 iter: 13 11:53:01 -5.74 -3.67 -519.963881 2 1 -0.2642 iter: 14 11:54:03 -5.03 -3.70 -519.966716 2 1 -0.3304 iter: 15 11:55:04 -4.73 -3.69 -519.971281 3 1 -0.3508 iter: 16 11:56:06 -4.95 -3.59 -519.966079 2 1 -0.3137 iter: 17 11:57:08 -5.81 -3.77 -519.967553 2 1 -0.3079 iter: 18 11:58:11 -5.16 -3.80 -519.972655 2 1 -0.2887 iter: 19 11:59:12 -5.09 -3.70 -519.976498 2 1 -0.2658 iter: 20 12:00:14 -4.86 -3.56 -519.966693 3 1 -0.3463 iter: 21 12:01:16 -5.03 -3.79 -519.971341 2 1 -0.3110 iter: 22 12:02:18 -5.06 -3.77 -519.976559 2 1 -0.2709 iter: 23 12:03:20 -4.77 -3.56 -519.966576 3 1 -0.3746 iter: 24 12:04:21 -5.75 -3.78 -519.967861 2 1 -0.3759 iter: 25 12:05:23 -4.99 -3.83 -519.973681 3 1 -0.3558 iter: 26 12:06:26 -5.30 -3.67 -519.970614 2 1 -0.3560 iter: 27 12:07:28 -5.35 -3.85 -519.973489 2 1 -0.3504 iter: 28 12:08:29 -5.09 -3.69 -519.977068 2 1 -0.3182 iter: 29 12:09:32 -5.49 -3.55 -519.973044 2 1 -0.3530 iter: 30 12:10:34 -4.92 -3.74 -519.968237 2 1 -0.4160 iter: 31 12:11:35 -5.90 -3.85 -519.968919 2 1 -0.4151 iter: 32 12:12:37 -5.22 -3.88 -519.972589 2 1 -0.3943 iter: 33 12:13:39 -5.72 -3.76 -519.971915 2 1 -0.3794 iter: 34 12:14:41 -5.10 -3.78 -519.974811 2 1 -0.3916 iter: 35 12:15:42 -5.04 -3.59 -519.975759 2 1 -0.4057 iter: 36 12:16:44 -5.62 -3.37 -519.977129 2 1 -0.3556 iter: 37 12:17:46 -5.73 -3.52 -519.978325 2 1 -0.3331 iter: 38 12:18:48 -5.66 -3.50 -519.975117 2 1 -0.3618 iter: 39 12:19:50 -5.78 -3.61 -519.974361 2 1 -0.3698 iter: 40 12:20:51 -5.74 -3.65 -519.978455 2 1 -0.3121 iter: 41 12:21:53 -5.74 -3.41 -519.974057 2 1 -0.3641 iter: 42 12:22:55 -5.83 -3.73 -519.974196 2 1 -0.3519 iter: 43 12:23:56 -5.64 -3.84 -519.974174 2 1 -0.3450 iter: 44 12:24:58 -5.75 -3.90 -519.974336 2 1 -0.3280 iter: 45 12:25:59 -6.15 -3.90 -519.973429 2 1 -0.3616 iter: 46 12:27:01 -6.11 -3.66 -519.974150 2 1 -0.3248 iter: 47 12:28:03 -6.38 -3.97 -519.974148 2 1 -0.3193 iter: 48 12:29:05 -6.47 -4.02 -519.974209 2 1 -0.3099 Converged after 48 iterations. Dipole moment: (-60.730512, -48.831730, -0.215806) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.318759) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005268) 1 O ( 0.000000, 0.000000, -0.004021) 2 O ( 0.000000, 0.000000, 0.013403) 3 O ( 0.000000, 0.000000, 0.013415) 4 O ( 0.000000, 0.000000, -0.017023) 5 O ( 0.000000, 0.000000, -0.002188) 6 O ( 0.000000, 0.000000, 0.002283) 7 O ( 0.000000, 0.000000, 0.002275) 8 O ( 0.000000, 0.000000, 0.003220) 9 O ( 0.000000, 0.000000, -0.017272) 10 O ( 0.000000, 0.000000, -0.003225) 11 O ( 0.000000, 0.000000, -0.003234) 12 O ( 0.000000, 0.000000, 0.028046) 13 O ( 0.000000, 0.000000, -0.001203) 14 O ( 0.000000, 0.000000, 0.005591) 15 O ( 0.000000, 0.000000, -0.007398) 16 O ( 0.000000, 0.000000, -0.001285) 17 O ( 0.000000, 0.000000, -0.001300) 18 O ( 0.000000, 0.000000, -0.002011) 19 O ( 0.000000, 0.000000, -0.004676) 20 O ( 0.000000, 0.000000, -0.001753) 21 O ( 0.000000, 0.000000, -0.001763) 22 O ( 0.000000, 0.000000, 0.019475) 23 O ( 0.000000, 0.000000, -0.002937) 24 O ( 0.000000, 0.000000, 0.002191) 25 O ( 0.000000, 0.000000, 0.002149) 26 O ( 0.000000, 0.000000, -0.003779) 27 O ( 0.000000, 0.000000, 0.004291) 28 O ( 0.000000, 0.000000, 0.004596) 29 O ( 0.000000, 0.000000, 0.001264) 30 O ( 0.000000, 0.000000, -0.006384) 31 O ( 0.000000, 0.000000, 0.009813) 32 O ( 0.000000, 0.000000, 0.009809) 33 O ( 0.000000, 0.000000, -0.005884) 34 O ( 0.000000, 0.000000, -0.000454) 35 O ( 0.000000, 0.000000, 0.000873) 36 O ( 0.000000, 0.000000, 0.000863) 37 O ( 0.000000, 0.000000, -0.031655) 38 O ( 0.000000, 0.000000, 0.057292) 39 O ( 0.000000, 0.000000, -0.000345) 40 O ( 0.000000, 0.000000, -0.000362) 41 O ( 0.000000, 0.000000, -0.111442) 42 O ( 0.000000, 0.000000, 0.022371) 43 O ( 0.000000, 0.000000, 0.022237) 44 O ( 0.000000, 0.000000, -0.166200) 45 O ( 0.000000, 0.000000, 0.009657) 46 O ( 0.000000, 0.000000, 0.025963) 47 Ru ( 0.000000, 0.000000, 0.420267) 48 Ru ( 0.000000, 0.000000, -0.708872) 49 Ru ( 0.000000, 0.000000, 0.077817) 50 Ru ( 0.000000, 0.000000, 0.024481) 51 Ru ( 0.000000, 0.000000, -0.044190) 52 Ru ( 0.000000, 0.000000, -0.078570) 53 Ru ( 0.000000, 0.000000, 0.005339) 54 Ru ( 0.000000, 0.000000, 0.554300) 55 Ru ( 0.000000, 0.000000, -0.008917) 56 Ru ( 0.000000, 0.000000, 0.772147) 57 Ru ( 0.000000, 0.000000, -0.034927) 58 Ru ( 0.000000, 0.000000, -0.005430) 59 Ru ( 0.000000, 0.000000, -0.117205) 60 Ru ( 0.000000, 0.000000, 0.068352) 61 Ru ( 0.000000, 0.000000, -0.202381) 62 Ru ( 0.000000, 0.000000, -0.579815) 63 Ru ( 0.000000, 0.000000, -0.097873) 64 Ru ( 0.000000, 0.000000, -0.604489) 65 Ru ( 0.000000, 0.000000, 0.000076) 66 Ru ( 0.000000, 0.000000, -0.057482) 67 Ru ( 0.000000, 0.000000, 0.139009) 68 Ru ( 0.000000, 0.000000, -0.230962) 69 Ru ( 0.000000, 0.000000, -0.464080) 70 O ( 0.000000, 0.000000, -0.009200) 71 Ni ( 0.000000, 0.000000, 1.090863) 72 O ( 0.000000, 0.000000, -0.001171) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.624516 Potential: -545.945496 External: +0.000000 XC: -382.480693 Entropy (-ST): -0.395204 Local: +23.025066 -------------------------- Free energy: -520.171811 Extrapolated: -519.974209 Dipole-layer corrected work functions: 5.657753, 6.312491 eV Spin contamination: 3.856135 electrons Fermi level: -5.98512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05075 0.26264 -6.09223 0.29831 0 338 -5.98832 0.17199 -6.07075 0.28239 0 339 -5.96949 0.14082 -6.02386 0.22819 0 340 -5.91371 0.06446 -5.90376 0.05473 1 337 -6.04799 0.25952 -6.07988 0.28978 1 338 -6.00781 0.20384 -5.98498 0.16643 1 339 -5.96321 0.13071 -5.94912 0.10912 1 340 -5.92636 0.07864 -5.91072 0.06141 No gap Forces in eV/Ang: 0 O 0.00019 -0.00973 -0.24976 1 O -0.00007 0.00752 0.47692 2 O -0.47019 -0.02250 -0.67940 3 O 0.47015 -0.02256 -0.67945 4 O -0.00016 0.05162 0.01736 5 O 0.00263 0.02922 0.50755 6 O 0.02692 0.01030 -0.07965 7 O -0.02674 0.01019 -0.07847 8 O 0.00259 -0.00882 0.02332 9 O 0.00349 -0.00581 0.03251 10 O 0.00833 -0.01273 -0.00182 11 O -0.00715 -0.01217 0.00017 12 O 0.00277 0.00063 0.01253 13 O -0.01798 0.00344 0.00788 14 O 0.00005 0.00771 -0.34539 15 O -0.00007 0.06709 0.48513 16 O -0.59832 0.00356 -0.69118 17 O 0.59835 0.00350 -0.69121 18 O -0.00105 -0.03347 0.03459 19 O 0.00446 -0.05551 0.51807 20 O -0.05803 -0.00590 -0.04572 21 O 0.05811 -0.00576 -0.04467 22 O 0.00326 -0.00722 -0.00159 23 O -0.00066 -0.03126 -0.09438 24 O -0.01409 -0.00302 0.00437 25 O 0.00872 -0.00438 0.00885 26 O -0.00350 -0.00790 0.01713 27 O 0.00228 -0.02414 -0.01135 28 O -0.01077 -0.02042 -0.00515 29 O 0.00008 0.00132 -0.32989 30 O -0.00004 -0.03192 0.48219 31 O -0.42816 0.02082 -0.67923 32 O 0.42799 0.02081 -0.67936 33 O -0.00058 0.00276 -0.05009 34 O 0.00442 0.06789 0.45747 35 O 0.00605 -0.00352 -0.06173 36 O -0.00582 -0.00362 -0.06080 37 O -0.00138 0.00706 0.02981 38 O 0.00058 0.02434 -0.00188 39 O -0.01089 -0.00050 0.00074 40 O 0.00861 0.00007 0.00141 41 O -0.01191 -0.00375 -0.00567 42 O 0.01105 0.01995 0.02418 43 O -0.01657 0.02160 0.02163 44 O 0.00004 0.04290 1.41962 45 O 0.00004 0.08895 1.35040 46 O -0.00001 -0.11920 1.37970 47 Ru 0.00012 0.01199 1.61212 48 Ru 0.00017 0.08214 -2.40030 49 Ru 0.00004 0.00579 0.06990 50 Ru -0.00108 0.04779 -0.27095 51 Ru -0.00244 -0.00058 -0.01432 52 Ru -0.00238 -0.00175 0.00156 53 Ru 0.00115 0.00481 0.04453 54 Ru 0.00007 -0.00548 -0.00395 55 Ru 0.00012 -0.00362 1.71959 56 Ru -0.00003 0.01298 -2.51565 57 Ru 0.00038 -0.11072 0.32874 58 Ru -0.00173 -0.06916 -0.34139 59 Ru -0.00093 -0.00518 -0.01071 60 Ru -0.00203 -0.00015 0.02839 61 Ru 0.00218 -0.00537 0.04827 62 Ru 0.00064 -0.00706 -0.02491 63 Ru -0.00001 -0.01499 1.68626 64 Ru 0.00025 -0.12628 -2.30332 65 Ru 0.00010 0.08224 0.25002 66 Ru -0.00092 0.00821 -0.30665 67 Ru -0.00151 -0.00633 -0.00291 68 Ru -0.00132 -0.02782 -0.01350 69 Ru 0.00087 0.00300 -0.00951 70 O 0.00522 0.01435 -0.01425 71 Ni 0.00223 0.00159 -0.01529 72 O 0.00656 -0.00117 0.01399 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198024 -0.004735 20.150235 ( 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 -0.000656 0.031163 23.407087 ( 0.0000, 0.0000, 0.0000) 9 O 3.202009 -0.001178 22.771411 ( 0.0000, 0.0000, 0.0000) 10 O 1.246163 1.546764 21.426571 ( 0.0000, 0.0000, 0.0000) 11 O 5.150662 1.547074 21.425801 ( 0.0000, 0.0000, 0.0000) 12 O 0.000601 -0.006107 25.781971 ( 0.0000, 0.0000, 0.0000) 13 O 4.410686 1.573367 24.711199 ( 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 3.197890 3.103732 20.158990 ( 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 -0.000392 3.080067 23.405982 ( 0.0000, 0.0000, 0.0000) 23 O 3.199341 3.105538 22.631896 ( 0.0000, 0.0000, 0.0000) 24 O 1.239680 4.660041 21.415793 ( 0.0000, 0.0000, 0.0000) 25 O 5.157634 4.660236 21.414182 ( 0.0000, 0.0000, 0.0000) 26 O 0.004450 3.138202 25.830805 ( 0.0000, 0.0000, 0.0000) 27 O 4.434457 4.655832 24.697948 ( 0.0000, 0.0000, 0.0000) 28 O 1.961902 4.657319 24.694858 ( 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 3.198013 6.234663 20.165224 ( 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 -0.000244 6.245667 23.378252 ( 0.0000, 0.0000, 0.0000) 38 O 3.199714 6.228326 22.574190 ( 0.0000, 0.0000, 0.0000) 39 O 1.241228 7.786074 21.425374 ( 0.0000, 0.0000, 0.0000) 40 O 5.156058 7.785717 21.425421 ( 0.0000, 0.0000, 0.0000) 41 O 0.001734 6.216275 26.019017 ( 0.0000, 0.0000, 0.0000) 42 O 4.417975 7.742846 24.728727 ( 0.0000, 0.0000, 0.0000) 43 O 1.975948 7.742171 24.721003 ( 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 0.000707 0.003618 21.443460 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198671 1.507156 21.446142 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196919 -0.059909 24.935102 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000673 1.574785 24.735210 ( 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 0.000729 3.102865 21.443236 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198789 4.677204 21.391323 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198581 3.133019 24.507589 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001037 4.759345 24.791693 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001036 6.222042 21.421518 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198874 7.810413 21.453354 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000216 7.725934 24.725573 ( 0.0000, 0.0000, 0.0000) 70 O 3.183500 0.027360 26.631140 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197977 6.204189 24.529375 ( 0.0000, 0.0000, 1.1000) 72 O 1.984906 1.575272 24.706848 ( 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 magmom iter: 1 12:32:00 -3.35 +inf -520.860727 3 1 -0.9190 iter: 2 12:33:02 -2.36 -2.11 -533.409771 3 1 +0.6228 iter: 3 12:34:04 -2.55 -1.52 -519.961534 3 1 -0.6164 iter: 4 12:35:06 -3.35 -2.99 -519.958735 3 1 -0.6644 iter: 5 12:36:07 -3.75 -3.14 -519.963741 3 1 -0.7733 iter: 6 12:37:09 -3.98 -3.26 -519.965800 3 1 -0.8582 iter: 7 12:38:11 -4.09 -3.32 -519.970067 2 1 -1.0524 iter: 8 12:39:13 -4.96 -3.11 -519.964083 3 1 -0.9500 iter: 9 12:40:14 -5.09 -3.40 -519.963549 2 1 -0.9808 iter: 10 12:41:16 -4.95 -3.38 -519.962746 2 1 -1.0074 iter: 11 12:42:18 -4.75 -3.46 -519.962364 2 1 -1.0551 iter: 12 12:43:20 -5.02 -3.36 -519.962710 2 1 -1.0033 iter: 13 12:44:22 -5.33 -3.53 -519.961094 2 1 -1.0312 iter: 14 12:45:24 -5.35 -3.47 -519.960565 2 1 -1.0127 iter: 15 12:46:25 -5.49 -3.55 -519.960488 2 1 -1.0042 iter: 16 12:47:27 -5.57 -3.53 -519.962566 2 1 -0.9299 iter: 17 12:48:29 -5.81 -3.57 -519.960616 2 1 -0.9700 iter: 18 12:49:31 -5.64 -3.69 -519.961068 2 1 -0.9386 iter: 19 12:50:33 -5.66 -3.78 -519.961213 2 1 -0.9413 iter: 20 12:51:34 -5.56 -3.80 -519.961312 2 1 -0.8615 iter: 21 12:52:36 -5.85 -3.87 -519.961002 2 1 -0.9150 iter: 22 12:53:38 -5.78 -3.92 -519.962189 2 1 -0.9108 iter: 23 12:54:40 -5.96 -3.74 -519.961225 2 1 -0.8729 iter: 24 12:55:41 -6.28 -3.92 -519.961496 2 1 -0.8625 iter: 25 12:56:43 -6.08 -3.90 -519.962135 2 1 -0.8115 iter: 26 12:57:45 -5.55 -3.82 -519.961555 2 1 -0.9441 iter: 27 12:58:47 -5.96 -3.83 -519.961278 1 1 -0.8937 iter: 28 12:59:49 -6.44 -3.95 -519.961582 2 1 -0.8678 iter: 29 13:00:51 -6.74 -3.93 -519.961115 2 1 -0.9196 iter: 30 13:01:52 -6.50 -3.95 -519.961456 2 1 -0.9228 iter: 31 13:02:55 -6.61 -3.99 -519.961298 2 1 -0.8899 iter: 32 13:03:57 -6.90 -3.97 -519.961426 2 1 -0.8906 iter: 33 13:04:59 -6.20 -4.00 -519.962205 2 1 -0.8696 iter: 34 13:06:01 -6.02 -3.96 -519.963426 2 1 -0.8322 iter: 35 13:07:03 -6.26 -3.77 -519.962640 2 1 -0.8568 iter: 36 13:08:05 -5.78 -3.83 -519.963677 2 1 -0.8035 iter: 37 13:09:06 -5.36 -3.77 -519.962992 2 1 -0.7979 iter: 38 13:10:08 -5.89 -3.58 -519.964317 2 1 -0.7771 iter: 39 13:11:10 -6.25 -3.72 -519.963958 2 1 -0.7635 iter: 40 13:12:12 -5.69 -3.80 -519.962907 2 1 -0.7557 iter: 41 13:13:14 -6.11 -3.96 -519.964245 2 1 -0.7394 iter: 42 13:14:17 -6.17 -3.78 -519.963031 2 1 -0.7456 iter: 43 13:15:20 -6.38 -4.13 -519.963333 2 1 -0.7413 Converged after 43 iterations. Dipole moment: (-60.691089, -48.938769, -0.219575) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.747517) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008174) 1 O ( 0.000000, 0.000000, -0.018697) 2 O ( 0.000000, 0.000000, 0.020812) 3 O ( 0.000000, 0.000000, 0.020819) 4 O ( 0.000000, 0.000000, -0.014035) 5 O ( 0.000000, 0.000000, -0.003845) 6 O ( 0.000000, 0.000000, 0.002390) 7 O ( 0.000000, 0.000000, 0.002383) 8 O ( 0.000000, 0.000000, 0.004426) 9 O ( 0.000000, 0.000000, -0.017874) 10 O ( 0.000000, 0.000000, -0.002985) 11 O ( 0.000000, 0.000000, -0.002997) 12 O ( 0.000000, 0.000000, 0.029589) 13 O ( 0.000000, 0.000000, -0.000649) 14 O ( 0.000000, 0.000000, 0.008722) 15 O ( 0.000000, 0.000000, -0.015448) 16 O ( 0.000000, 0.000000, 0.007443) 17 O ( 0.000000, 0.000000, 0.007432) 18 O ( 0.000000, 0.000000, -0.001797) 19 O ( 0.000000, 0.000000, -0.006471) 20 O ( 0.000000, 0.000000, -0.000725) 21 O ( 0.000000, 0.000000, -0.000733) 22 O ( 0.000000, 0.000000, 0.020285) 23 O ( 0.000000, 0.000000, -0.001591) 24 O ( 0.000000, 0.000000, 0.002373) 25 O ( 0.000000, 0.000000, 0.002312) 26 O ( 0.000000, 0.000000, -0.004764) 27 O ( 0.000000, 0.000000, 0.005246) 28 O ( 0.000000, 0.000000, 0.005578) 29 O ( 0.000000, 0.000000, 0.004816) 30 O ( 0.000000, 0.000000, -0.014471) 31 O ( 0.000000, 0.000000, 0.018745) 32 O ( 0.000000, 0.000000, 0.018734) 33 O ( 0.000000, 0.000000, -0.006673) 34 O ( 0.000000, 0.000000, -0.002007) 35 O ( 0.000000, 0.000000, 0.001076) 36 O ( 0.000000, 0.000000, 0.001066) 37 O ( 0.000000, 0.000000, -0.031472) 38 O ( 0.000000, 0.000000, 0.058466) 39 O ( 0.000000, 0.000000, 0.000096) 40 O ( 0.000000, 0.000000, 0.000072) 41 O ( 0.000000, 0.000000, -0.111979) 42 O ( 0.000000, 0.000000, 0.021912) 43 O ( 0.000000, 0.000000, 0.021683) 44 O ( 0.000000, 0.000000, -0.177316) 45 O ( 0.000000, 0.000000, -0.061979) 46 O ( 0.000000, 0.000000, -0.053460) 47 Ru ( 0.000000, 0.000000, 0.481432) 48 Ru ( 0.000000, 0.000000, -0.782337) 49 Ru ( 0.000000, 0.000000, 0.109111) 50 Ru ( 0.000000, 0.000000, 0.008829) 51 Ru ( 0.000000, 0.000000, -0.034612) 52 Ru ( 0.000000, 0.000000, -0.084910) 53 Ru ( 0.000000, 0.000000, 0.009178) 54 Ru ( 0.000000, 0.000000, 0.558670) 55 Ru ( 0.000000, 0.000000, 0.103078) 56 Ru ( 0.000000, 0.000000, 0.327998) 57 Ru ( 0.000000, 0.000000, 0.000679) 58 Ru ( 0.000000, 0.000000, -0.025092) 59 Ru ( 0.000000, 0.000000, -0.111081) 60 Ru ( 0.000000, 0.000000, 0.058266) 61 Ru ( 0.000000, 0.000000, -0.177145) 62 Ru ( 0.000000, 0.000000, -0.592606) 63 Ru ( 0.000000, 0.000000, 0.058195) 64 Ru ( 0.000000, 0.000000, -0.732257) 65 Ru ( 0.000000, 0.000000, 0.028370) 66 Ru ( 0.000000, 0.000000, -0.078744) 67 Ru ( 0.000000, 0.000000, 0.141449) 68 Ru ( 0.000000, 0.000000, -0.216366) 69 Ru ( 0.000000, 0.000000, -0.465364) 70 O ( 0.000000, 0.000000, -0.005464) 71 Ni ( 0.000000, 0.000000, 1.089055) 72 O ( 0.000000, 0.000000, -0.000532) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.135195 Potential: -545.528702 External: +0.000000 XC: -382.396628 Entropy (-ST): -0.403583 Local: +23.028594 -------------------------- Free energy: -520.165125 Extrapolated: -519.963333 Dipole-layer corrected work functions: 5.655291, 6.321462 eV Spin contamination: 3.621038 electrons Fermi level: -5.98838 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04192 0.24826 -6.09821 0.29998 0 338 -5.96687 0.13137 -6.07699 0.28492 0 339 -5.95690 0.11587 -6.03707 0.24197 0 340 -5.93333 0.08319 -5.92205 0.06991 1 337 -6.03925 0.24483 -6.08458 0.29087 1 338 -5.99926 0.18474 -6.00738 0.19796 1 339 -5.95843 0.11820 -5.96846 0.13391 1 340 -5.92067 0.06840 -5.92740 0.07600 No gap Forces in eV/Ang: 0 O 0.00020 -0.01117 -0.24306 1 O -0.00003 0.01852 0.63504 2 O -0.50098 -0.03413 -0.68082 3 O 0.50092 -0.03421 -0.68087 4 O 0.00042 0.04131 0.03985 5 O 0.00210 0.02981 0.49793 6 O 0.02656 0.00943 -0.07903 7 O -0.02644 0.00927 -0.07794 8 O 0.00040 -0.00489 -0.00384 9 O 0.00293 -0.00720 0.00130 10 O -0.00227 -0.00391 -0.00591 11 O 0.00376 -0.00290 -0.00506 12 O -0.00003 -0.00040 -0.00144 13 O -0.00011 0.00665 0.00639 14 O 0.00004 0.00566 -0.34330 15 O -0.00011 0.06464 0.39471 16 O -0.48029 0.00353 -0.68545 17 O 0.48036 0.00350 -0.68551 18 O -0.00030 -0.03974 0.00793 19 O 0.00408 -0.05662 0.51596 20 O -0.06618 -0.00792 -0.04607 21 O 0.06617 -0.00770 -0.04512 22 O 0.00034 0.01463 -0.00436 23 O -0.00031 -0.00194 0.00249 24 O -0.00294 -0.00381 0.00008 25 O 0.00272 -0.00419 0.00279 26 O -0.00429 -0.02748 -0.01563 27 O 0.01657 -0.00175 0.00120 28 O -0.01092 -0.00510 -0.00012 29 O 0.00007 0.00829 -0.33348 30 O -0.00003 -0.04130 0.40685 31 O -0.47630 0.03213 -0.67830 32 O 0.47614 0.03212 -0.67847 33 O -0.00074 -0.00205 -0.00837 34 O 0.00408 0.06273 0.46080 35 O 0.00907 -0.00128 -0.06208 36 O -0.00888 -0.00150 -0.06120 37 O -0.00234 -0.00088 -0.00067 38 O 0.00128 0.00096 0.04487 39 O 0.00327 -0.00993 0.00018 40 O -0.00118 -0.00987 -0.00230 41 O -0.00558 0.00566 -0.03114 42 O -0.00255 -0.00896 0.00714 43 O 0.00312 -0.00193 0.00849 44 O 0.00007 0.02902 1.38716 45 O -0.00001 -0.11713 1.49507 46 O 0.00007 0.10332 1.48770 47 Ru 0.00012 0.00514 1.59485 48 Ru 0.00019 0.06387 -2.54816 49 Ru -0.00004 0.00585 0.07057 50 Ru -0.00087 0.05746 -0.27472 51 Ru -0.00056 -0.00622 -0.00298 52 Ru -0.00118 -0.00966 0.01745 53 Ru -0.00646 0.01079 0.11447 54 Ru 0.00031 0.02334 0.02882 55 Ru 0.00010 0.01810 1.69800 56 Ru -0.00010 0.02934 -2.26794 57 Ru 0.00033 -0.12810 0.29890 58 Ru -0.00150 -0.06547 -0.33978 59 Ru -0.00117 -0.02418 -0.00877 60 Ru -0.00278 -0.01744 -0.01728 61 Ru -0.01041 -0.01467 -0.05349 62 Ru -0.00047 -0.03108 0.01004 63 Ru -0.00003 -0.03024 1.67541 64 Ru 0.00020 -0.12448 -2.49223 65 Ru 0.00003 0.10107 0.20274 66 Ru -0.00074 -0.00499 -0.31497 67 Ru -0.00279 0.02046 -0.00975 68 Ru -0.00237 0.01556 -0.02427 69 Ru 0.00086 0.01558 0.02126 70 O 0.00933 0.00627 -0.09512 71 Ni -0.00092 0.00913 -0.01997 72 O 0.00267 0.00132 0.01170 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198035 -0.004277 20.150846 ( 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 -0.000677 0.031205 23.406940 ( 0.0000, 0.0000, 0.0000) 9 O 3.202018 -0.001183 22.771115 ( 0.0000, 0.0000, 0.0000) 10 O 1.246117 1.546816 21.426469 ( 0.0000, 0.0000, 0.0000) 11 O 5.150753 1.547135 21.425692 ( 0.0000, 0.0000, 0.0000) 12 O 0.000587 -0.006163 25.781889 ( 0.0000, 0.0000, 0.0000) 13 O 4.410715 1.573503 24.711183 ( 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 3.197898 3.103215 20.158918 ( 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 -0.000436 3.080444 23.406007 ( 0.0000, 0.0000, 0.0000) 23 O 3.199377 3.105662 22.631920 ( 0.0000, 0.0000, 0.0000) 24 O 1.239708 4.660051 21.415708 ( 0.0000, 0.0000, 0.0000) 25 O 5.157658 4.660260 21.414080 ( 0.0000, 0.0000, 0.0000) 26 O 0.004441 3.137849 25.830664 ( 0.0000, 0.0000, 0.0000) 27 O 4.434624 4.655947 24.698180 ( 0.0000, 0.0000, 0.0000) 28 O 1.961856 4.657339 24.694957 ( 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 3.198009 6.234787 20.165203 ( 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 -0.000277 6.245615 23.378131 ( 0.0000, 0.0000, 0.0000) 38 O 3.199748 6.228244 22.574817 ( 0.0000, 0.0000, 0.0000) 39 O 1.241322 7.785972 21.425399 ( 0.0000, 0.0000, 0.0000) 40 O 5.156035 7.785607 21.425375 ( 0.0000, 0.0000, 0.0000) 41 O 0.001843 6.216470 26.018908 ( 0.0000, 0.0000, 0.0000) 42 O 4.417894 7.742635 24.728514 ( 0.0000, 0.0000, 0.0000) 43 O 1.976037 7.742081 24.720861 ( 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 0.000726 0.003558 21.443404 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198686 1.507185 21.446188 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196833 -0.059800 24.935907 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000658 1.575025 24.735473 ( 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 0.000733 3.102699 21.443158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198784 4.677042 21.391044 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198497 3.132945 24.506733 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001050 4.759242 24.791910 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001031 6.222263 21.421376 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198879 7.810609 21.453194 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000223 7.725994 24.725676 ( 0.0000, 0.0000, 0.0000) 70 O 3.183572 0.027268 26.630158 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197965 6.204276 24.529143 ( 0.0000, 0.0000, 1.1000) 72 O 1.984943 1.575346 24.706892 ( 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 magmom iter: 1 13:18:19 -3.70 +inf -520.761105 2 1 -1.0656 iter: 2 13:19:23 -2.44 -2.14 -531.992849 3 1 +0.1601 iter: 3 13:20:28 -2.65 -1.55 -519.956219 4 1 -0.8593 iter: 4 13:21:32 -3.47 -3.06 -519.957266 3 1 -0.9105 iter: 5 13:22:36 -3.88 -3.26 -519.964254 3 1 -1.0422 iter: 6 13:23:41 -4.30 -3.40 -519.977339 3 1 -1.0597 iter: 7 13:24:45 -4.63 -3.16 -519.961162 3 1 -1.0371 iter: 8 13:25:49 -4.60 -3.55 -519.953476 2 1 -0.9215 iter: 9 13:26:53 -4.85 -3.52 -519.960295 2 1 -1.0030 iter: 10 13:27:58 -4.91 -3.59 -519.962359 2 1 -1.0678 iter: 11 13:29:02 -5.13 -3.64 -519.968060 2 1 -1.1135 iter: 12 13:30:07 -4.60 -3.50 -519.956111 2 1 -0.8491 iter: 13 13:31:11 -5.27 -3.58 -519.958351 2 1 -0.8574 iter: 14 13:32:16 -4.87 -3.65 -519.961794 2 1 -0.9153 iter: 15 13:33:20 -5.40 -3.76 -519.964383 2 1 -0.9057 iter: 16 13:34:25 -5.70 -3.56 -519.962613 2 1 -0.9426 iter: 17 13:35:29 -5.66 -3.83 -519.963490 2 1 -0.9944 iter: 18 13:36:34 -5.61 -3.90 -519.961682 2 1 -0.8740 iter: 19 13:37:38 -5.68 -3.89 -519.962041 2 1 -0.8079 iter: 20 13:38:42 -6.15 -3.81 -519.961671 2 1 -0.8345 iter: 21 13:39:46 -6.06 -3.90 -519.962933 2 1 -0.8377 iter: 22 13:40:51 -6.57 -3.87 -519.961862 2 1 -0.8474 iter: 23 13:41:55 -6.77 -3.99 -519.962012 2 1 -0.8667 iter: 24 13:43:00 -6.67 -4.01 -519.961986 2 1 -0.8300 Converged after 24 iterations. Dipole moment: (-60.691354, -48.972132, -0.217254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.815222) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006487) 1 O ( 0.000000, 0.000000, -0.016217) 2 O ( 0.000000, 0.000000, 0.016380) 3 O ( 0.000000, 0.000000, 0.016387) 4 O ( 0.000000, 0.000000, -0.015029) 5 O ( 0.000000, 0.000000, -0.003739) 6 O ( 0.000000, 0.000000, 0.002097) 7 O ( 0.000000, 0.000000, 0.002089) 8 O ( 0.000000, 0.000000, 0.004551) 9 O ( 0.000000, 0.000000, -0.017878) 10 O ( 0.000000, 0.000000, -0.002788) 11 O ( 0.000000, 0.000000, -0.002802) 12 O ( 0.000000, 0.000000, 0.026251) 13 O ( 0.000000, 0.000000, -0.000612) 14 O ( 0.000000, 0.000000, 0.007773) 15 O ( 0.000000, 0.000000, -0.016071) 16 O ( 0.000000, 0.000000, 0.006504) 17 O ( 0.000000, 0.000000, 0.006494) 18 O ( 0.000000, 0.000000, -0.002101) 19 O ( 0.000000, 0.000000, -0.005900) 20 O ( 0.000000, 0.000000, -0.000652) 21 O ( 0.000000, 0.000000, -0.000662) 22 O ( 0.000000, 0.000000, 0.019173) 23 O ( 0.000000, 0.000000, -0.001643) 24 O ( 0.000000, 0.000000, 0.002148) 25 O ( 0.000000, 0.000000, 0.002094) 26 O ( 0.000000, 0.000000, -0.003424) 27 O ( 0.000000, 0.000000, 0.005337) 28 O ( 0.000000, 0.000000, 0.005649) 29 O ( 0.000000, 0.000000, 0.004766) 30 O ( 0.000000, 0.000000, -0.015144) 31 O ( 0.000000, 0.000000, 0.014938) 32 O ( 0.000000, 0.000000, 0.014929) 33 O ( 0.000000, 0.000000, -0.007184) 34 O ( 0.000000, 0.000000, -0.001491) 35 O ( 0.000000, 0.000000, 0.000735) 36 O ( 0.000000, 0.000000, 0.000724) 37 O ( 0.000000, 0.000000, -0.030413) 38 O ( 0.000000, 0.000000, 0.057095) 39 O ( 0.000000, 0.000000, 0.000124) 40 O ( 0.000000, 0.000000, 0.000104) 41 O ( 0.000000, 0.000000, -0.107819) 42 O ( 0.000000, 0.000000, 0.021970) 43 O ( 0.000000, 0.000000, 0.021767) 44 O ( 0.000000, 0.000000, -0.167587) 45 O ( 0.000000, 0.000000, -0.065169) 46 O ( 0.000000, 0.000000, -0.050893) 47 Ru ( 0.000000, 0.000000, 0.367943) 48 Ru ( 0.000000, 0.000000, -0.731560) 49 Ru ( 0.000000, 0.000000, 0.096883) 50 Ru ( 0.000000, 0.000000, 0.011273) 51 Ru ( 0.000000, 0.000000, -0.027863) 52 Ru ( 0.000000, 0.000000, -0.081968) 53 Ru ( 0.000000, 0.000000, 0.008106) 54 Ru ( 0.000000, 0.000000, 0.537272) 55 Ru ( 0.000000, 0.000000, 0.094987) 56 Ru ( 0.000000, 0.000000, 0.259028) 57 Ru ( 0.000000, 0.000000, -0.000987) 58 Ru ( 0.000000, 0.000000, -0.024510) 59 Ru ( 0.000000, 0.000000, -0.110692) 60 Ru ( 0.000000, 0.000000, 0.052487) 61 Ru ( 0.000000, 0.000000, -0.173040) 62 Ru ( 0.000000, 0.000000, -0.568933) 63 Ru ( 0.000000, 0.000000, 0.062260) 64 Ru ( 0.000000, 0.000000, -0.640113) 65 Ru ( 0.000000, 0.000000, 0.025577) 66 Ru ( 0.000000, 0.000000, -0.073469) 67 Ru ( 0.000000, 0.000000, 0.139098) 68 Ru ( 0.000000, 0.000000, -0.224339) 69 Ru ( 0.000000, 0.000000, -0.458954) 70 O ( 0.000000, 0.000000, -0.006636) 71 Ni ( 0.000000, 0.000000, 1.085765) 72 O ( 0.000000, 0.000000, -0.000514) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.884498 Potential: -546.336577 External: +0.000000 XC: -382.330797 Entropy (-ST): -0.406026 Local: +23.023902 -------------------------- Free energy: -520.164999 Extrapolated: -519.961986 Dipole-layer corrected work functions: 5.659172, 6.318301 eV Spin contamination: 3.328985 electrons Fermi level: -5.98874 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04276 0.24886 -6.09764 0.29942 0 338 -5.96760 0.13195 -6.07485 0.28281 0 339 -5.95623 0.11432 -6.03160 0.23402 0 340 -5.92733 0.07551 -5.92605 0.07402 1 337 -6.03526 0.23906 -6.08389 0.29008 1 338 -5.99871 0.18323 -6.01292 0.20621 1 339 -5.95667 0.11498 -5.97913 0.15071 1 340 -5.91929 0.06653 -5.92930 0.07782 No gap Forces in eV/Ang: 0 O 0.00020 -0.00994 -0.26133 1 O -0.00004 0.01059 0.61078 2 O -0.52223 -0.03573 -0.67944 3 O 0.52217 -0.03580 -0.67950 4 O 0.00057 0.03936 0.06679 5 O 0.00215 0.02957 0.50138 6 O 0.02652 0.01203 -0.07630 7 O -0.02636 0.01185 -0.07525 8 O -0.00038 0.00206 -0.01998 9 O 0.00335 -0.00723 -0.03426 10 O -0.00648 -0.00025 -0.00592 11 O 0.00834 0.00134 -0.00535 12 O -0.00078 -0.00664 -0.00963 13 O 0.00473 0.01056 0.00130 14 O 0.00004 0.00336 -0.33790 15 O -0.00012 0.06981 0.40678 16 O -0.47200 0.00269 -0.68042 17 O 0.47207 0.00265 -0.68049 18 O 0.00006 -0.04376 -0.00063 19 O 0.00406 -0.05537 0.51683 20 O -0.06667 -0.00850 -0.04701 21 O 0.06670 -0.00831 -0.04614 22 O -0.00068 0.01881 0.00107 23 O 0.00020 0.00678 0.03411 24 O 0.00209 -0.00215 -0.00163 25 O 0.00020 -0.00160 -0.00009 26 O -0.00367 -0.03758 -0.02377 27 O 0.02204 0.00024 0.00302 28 O -0.01176 -0.00802 -0.00182 29 O 0.00007 0.01005 -0.32618 30 O -0.00003 -0.03936 0.40475 31 O -0.48788 0.03463 -0.67420 32 O 0.48772 0.03462 -0.67436 33 O -0.00067 0.00228 -0.00042 34 O 0.00408 0.06165 0.46235 35 O 0.00671 -0.00310 -0.06104 36 O -0.00648 -0.00329 -0.06023 37 O -0.00258 -0.00560 -0.00203 38 O 0.00122 -0.00604 0.06981 39 O 0.00629 -0.01278 0.00032 40 O -0.00207 -0.01381 -0.00345 41 O -0.00296 0.01398 -0.06302 42 O -0.00323 -0.01796 -0.00442 43 O 0.00506 -0.00466 -0.00216 44 O 0.00006 0.03054 1.42796 45 O -0.00000 -0.10793 1.47798 46 O 0.00007 0.09030 1.48693 47 Ru 0.00012 0.00521 1.59443 48 Ru 0.00021 0.07953 -2.55105 49 Ru 0.00006 0.00942 0.06570 50 Ru -0.00098 0.05505 -0.26622 51 Ru -0.00095 -0.00397 0.00399 52 Ru -0.00087 -0.01922 0.01688 53 Ru -0.00352 0.00167 0.07973 54 Ru -0.00157 0.01619 0.02358 55 Ru 0.00010 0.02081 1.70140 56 Ru -0.00011 0.02177 -2.26539 57 Ru 0.00042 -0.12659 0.29066 58 Ru -0.00158 -0.06534 -0.33546 59 Ru -0.00134 -0.01556 -0.00390 60 Ru -0.00242 -0.00842 0.00157 61 Ru -0.00672 -0.00916 -0.04183 62 Ru -0.00247 -0.00972 -0.00614 63 Ru -0.00003 -0.03277 1.67584 64 Ru 0.00019 -0.13089 -2.46873 65 Ru 0.00008 0.09625 0.19288 66 Ru -0.00086 -0.00288 -0.30828 67 Ru -0.00266 0.00726 -0.00114 68 Ru -0.00215 0.01391 -0.00699 69 Ru -0.00034 -0.00115 0.01502 70 O 0.00901 0.00445 -0.07922 71 Ni 0.00000 0.00691 -0.01177 72 O 0.00269 0.00349 0.00643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198525 0.014469 20.176844 ( 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 -0.001652 0.033430 23.400263 ( 0.0000, 0.0000, 0.0000) 9 O 3.202347 -0.001224 22.757270 ( 0.0000, 0.0000, 0.0000) 10 O 1.244057 1.549328 21.422315 ( 0.0000, 0.0000, 0.0000) 11 O 5.154733 1.550002 21.421167 ( 0.0000, 0.0000, 0.0000) 12 O -0.000070 -0.008814 25.778193 ( 0.0000, 0.0000, 0.0000) 13 O 4.412003 1.579397 24.710048 ( 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 3.198261 3.081567 20.155097 ( 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 -0.002421 3.096671 23.407460 ( 0.0000, 0.0000, 0.0000) 23 O 3.200978 3.111580 22.633420 ( 0.0000, 0.0000, 0.0000) 24 O 1.241023 4.660689 21.411932 ( 0.0000, 0.0000, 0.0000) 25 O 5.158734 4.661543 21.409411 ( 0.0000, 0.0000, 0.0000) 26 O 0.004248 3.122962 25.824782 ( 0.0000, 0.0000, 0.0000) 27 O 4.441762 4.660735 24.708370 ( 0.0000, 0.0000, 0.0000) 28 O 1.959924 4.657935 24.699228 ( 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 3.197847 6.240656 20.164448 ( 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 -0.001655 6.243142 23.373053 ( 0.0000, 0.0000, 0.0000) 38 O 3.201225 6.224579 22.601095 ( 0.0000, 0.0000, 0.0000) 39 O 1.245339 7.781757 21.426501 ( 0.0000, 0.0000, 0.0000) 40 O 5.155117 7.781058 21.423393 ( 0.0000, 0.0000, 0.0000) 41 O 0.006896 6.225115 26.014088 ( 0.0000, 0.0000, 0.0000) 42 O 4.414577 7.733822 24.718458 ( 0.0000, 0.0000, 0.0000) 43 O 1.979729 7.738474 24.713884 ( 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 0.001572 0.001265 21.441383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199367 1.508348 21.447792 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193423 -0.055684 24.966970 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000071 1.584753 24.746084 ( 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 0.000963 3.096467 21.440317 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198677 4.671003 21.379649 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195245 3.130360 24.471471 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001573 4.756041 24.800822 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000923 6.230954 21.415798 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199147 7.818726 21.447353 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000583 7.727723 24.729690 ( 0.0000, 0.0000, 0.0000) 70 O 3.186416 0.023003 26.590488 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197464 6.207777 24.519896 ( 0.0000, 0.0000, 1.1000) 72 O 1.986559 1.578617 24.708175 ( 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 magmom iter: 1 13:45:53 -1.49 +inf -525.703785 4 1 -0.5421 iter: 2 13:46:55 -1.49 -1.77 -570.498352 37 1 -0.2351 iter: 3 13:47:57 -1.84 -1.32 -520.345726 4 1 -0.4307 iter: 4 13:48:59 -2.58 -2.28 -520.177253 4 1 -0.5282 iter: 5 13:50:01 -3.14 -2.39 -519.956669 4 1 -0.5610 iter: 6 13:51:03 -3.07 -2.52 -519.782793 3 1 -0.4402 iter: 7 13:52:05 -3.73 -2.76 -519.803244 3 1 -0.6302 iter: 8 13:53:08 -3.81 -2.69 -519.805730 3 1 -0.4868 iter: 9 13:54:10 -4.25 -2.68 -519.767033 3 1 -0.6126 iter: 10 13:55:12 -4.16 -2.91 -519.764572 2 1 -0.7156 iter: 11 13:56:14 -4.21 -2.99 -519.777393 3 1 -0.7941 iter: 12 13:57:16 -4.50 -3.05 -519.761574 3 1 -0.6745 iter: 13 13:58:19 -4.25 -3.01 -519.745828 2 1 -0.3859 iter: 14 13:59:20 -4.54 -3.08 -519.759775 2 1 -0.5469 iter: 15 14:00:22 -4.09 -3.09 -519.776623 3 1 -0.5426 iter: 16 14:01:25 -4.24 -3.07 -519.755822 3 1 -0.5491 iter: 17 14:02:27 -4.13 -3.02 -519.739041 2 1 -0.4408 iter: 18 14:03:29 -4.22 -3.22 -519.762589 2 1 -0.6643 iter: 19 14:04:31 -4.48 -3.32 -519.761229 2 1 -0.5353 iter: 20 14:05:33 -4.46 -3.39 -519.775995 2 1 -0.8618 iter: 21 14:06:35 -4.91 -3.34 -519.775976 2 1 -0.7943 iter: 22 14:07:37 -4.38 -3.31 -519.782988 3 1 -0.7234 iter: 23 14:08:39 -4.36 -3.15 -519.788574 2 1 -0.7070 iter: 24 14:09:42 -4.85 -3.15 -519.791363 2 1 -0.7198 iter: 25 14:10:44 -4.99 -3.16 -519.805164 3 1 -0.5303 iter: 26 14:11:46 -4.46 -2.99 -519.793038 2 1 -0.8346 iter: 27 14:12:49 -4.61 -3.10 -519.794975 2 1 -0.9754 iter: 28 14:13:51 -4.55 -3.09 -519.796972 2 1 -1.0866 iter: 29 14:14:53 -4.98 -3.12 -519.796646 2 1 -1.0815 iter: 30 14:15:56 -4.75 -3.13 -519.797226 2 1 -1.0414 iter: 31 14:16:59 -4.60 -3.18 -519.797976 2 1 -1.1291 iter: 32 14:18:01 -4.68 -3.13 -519.796901 2 1 -1.0079 iter: 33 14:19:03 -4.80 -3.22 -519.795697 2 1 -1.0190 iter: 34 14:20:05 -4.64 -3.33 -519.796614 2 1 -1.0136 iter: 35 14:21:06 -5.09 -3.42 -519.794606 2 1 -1.0447 iter: 36 14:22:09 -5.42 -3.46 -519.796653 2 1 -1.0253 iter: 37 14:23:10 -5.56 -3.44 -519.796182 2 1 -1.0517 iter: 38 14:24:13 -5.50 -3.54 -519.797432 2 1 -1.0683 iter: 39 14:25:15 -5.24 -3.57 -519.793158 2 1 -1.0253 iter: 40 14:26:17 -5.18 -3.57 -519.793213 2 1 -0.9171 iter: 41 14:27:19 -5.78 -3.54 -519.793299 2 1 -0.9635 iter: 42 14:28:21 -5.94 -3.67 -519.793277 2 1 -0.9589 iter: 43 14:29:23 -5.92 -3.69 -519.795085 2 1 -0.9589 iter: 44 14:30:25 -6.02 -3.64 -519.792918 2 1 -0.9589 iter: 45 14:31:27 -5.56 -3.73 -519.792620 2 1 -0.9308 iter: 46 14:32:29 -5.66 -3.89 -519.794126 2 1 -0.9758 iter: 47 14:33:31 -5.72 -3.91 -519.792196 2 1 -0.9233 iter: 48 14:34:33 -5.27 -3.80 -519.791179 2 1 -0.7892 iter: 49 14:35:34 -5.79 -3.80 -519.791999 2 1 -0.8241 iter: 50 14:36:36 -6.28 -3.90 -519.792184 2 1 -0.7992 iter: 51 14:37:38 -5.59 -3.92 -519.792905 2 1 -0.6913 iter: 52 14:38:40 -5.99 -3.87 -519.793311 2 1 -0.6915 iter: 53 14:39:42 -6.71 -3.90 -519.793012 2 1 -0.6938 iter: 54 14:40:44 -5.98 -3.85 -519.792442 2 1 -0.7125 iter: 55 14:41:46 -5.91 -3.77 -519.792861 2 1 -0.7052 iter: 56 14:42:47 -6.60 -4.07 -519.792693 2 1 -0.7187 Converged after 56 iterations. Dipole moment: (-60.704474, -50.149296, -0.154787) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.707816) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008168) 1 O ( 0.000000, 0.000000, -0.017624) 2 O ( 0.000000, 0.000000, 0.019701) 3 O ( 0.000000, 0.000000, 0.019730) 4 O ( 0.000000, 0.000000, -0.012511) 5 O ( 0.000000, 0.000000, -0.003845) 6 O ( 0.000000, 0.000000, 0.002485) 7 O ( 0.000000, 0.000000, 0.002468) 8 O ( 0.000000, 0.000000, 0.004135) 9 O ( 0.000000, 0.000000, -0.017114) 10 O ( 0.000000, 0.000000, -0.003188) 11 O ( 0.000000, 0.000000, -0.003210) 12 O ( 0.000000, 0.000000, 0.006457) 13 O ( 0.000000, 0.000000, 0.000080) 14 O ( 0.000000, 0.000000, 0.008914) 15 O ( 0.000000, 0.000000, -0.016166) 16 O ( 0.000000, 0.000000, 0.008593) 17 O ( 0.000000, 0.000000, 0.008587) 18 O ( 0.000000, 0.000000, -0.001208) 19 O ( 0.000000, 0.000000, -0.007093) 20 O ( 0.000000, 0.000000, -0.000350) 21 O ( 0.000000, 0.000000, -0.000363) 22 O ( 0.000000, 0.000000, 0.023126) 23 O ( 0.000000, 0.000000, -0.000629) 24 O ( 0.000000, 0.000000, 0.002274) 25 O ( 0.000000, 0.000000, 0.002355) 26 O ( 0.000000, 0.000000, 0.011624) 27 O ( 0.000000, 0.000000, 0.004763) 28 O ( 0.000000, 0.000000, 0.004886) 29 O ( 0.000000, 0.000000, 0.006094) 30 O ( 0.000000, 0.000000, -0.015164) 31 O ( 0.000000, 0.000000, 0.017741) 32 O ( 0.000000, 0.000000, 0.017744) 33 O ( 0.000000, 0.000000, -0.007405) 34 O ( 0.000000, 0.000000, -0.001056) 35 O ( 0.000000, 0.000000, 0.001058) 36 O ( 0.000000, 0.000000, 0.001001) 37 O ( 0.000000, 0.000000, -0.033939) 38 O ( 0.000000, 0.000000, 0.070996) 39 O ( 0.000000, 0.000000, 0.000785) 40 O ( 0.000000, 0.000000, 0.000942) 41 O ( 0.000000, 0.000000, -0.126818) 42 O ( 0.000000, 0.000000, 0.020280) 43 O ( 0.000000, 0.000000, 0.020808) 44 O ( 0.000000, 0.000000, -0.169092) 45 O ( 0.000000, 0.000000, -0.067784) 46 O ( 0.000000, 0.000000, -0.054367) 47 Ru ( 0.000000, 0.000000, 0.422445) 48 Ru ( 0.000000, 0.000000, -0.742864) 49 Ru ( 0.000000, 0.000000, 0.107399) 50 Ru ( 0.000000, 0.000000, 0.006401) 51 Ru ( 0.000000, 0.000000, -0.043929) 52 Ru ( 0.000000, 0.000000, -0.060012) 53 Ru ( 0.000000, 0.000000, 0.027298) 54 Ru ( 0.000000, 0.000000, 0.584498) 55 Ru ( 0.000000, 0.000000, 0.121667) 56 Ru ( 0.000000, 0.000000, 0.253904) 57 Ru ( 0.000000, 0.000000, 0.006479) 58 Ru ( 0.000000, 0.000000, -0.026852) 59 Ru ( 0.000000, 0.000000, -0.108235) 60 Ru ( 0.000000, 0.000000, 0.064410) 61 Ru ( 0.000000, 0.000000, -0.168267) 62 Ru ( 0.000000, 0.000000, -0.594742) 63 Ru ( 0.000000, 0.000000, 0.080923) 64 Ru ( 0.000000, 0.000000, -0.660981) 65 Ru ( 0.000000, 0.000000, 0.024829) 66 Ru ( 0.000000, 0.000000, -0.078129) 67 Ru ( 0.000000, 0.000000, 0.153968) 68 Ru ( 0.000000, 0.000000, -0.185214) 69 Ru ( 0.000000, 0.000000, -0.589010) 70 O ( 0.000000, 0.000000, 0.003329) 71 Ni ( 0.000000, 0.000000, 1.112844) 72 O ( 0.000000, 0.000000, -0.000415) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +394.666215 Potential: -553.299428 External: +0.000000 XC: -383.841232 Entropy (-ST): -0.405832 Local: +22.884668 -------------------------- Free energy: -519.995609 Extrapolated: -519.792693 Dipole-layer corrected work functions: 5.652696, 6.122307 eV Spin contamination: 3.613445 electrons Fermi level: -5.88750 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.93940 0.24616 -5.99707 0.29983 0 338 -5.85907 0.12052 -5.97435 0.28343 0 339 -5.85185 0.10965 -5.92365 0.22442 0 340 -5.83281 0.08364 -5.82683 0.07637 1 337 -5.93316 0.23788 -5.98123 0.28900 1 338 -5.90149 0.18982 -5.91488 0.21120 1 339 -5.85718 0.11762 -5.86828 0.13502 1 340 -5.82894 0.07887 -5.82017 0.06881 No gap Forces in eV/Ang: 0 O 0.00017 -0.00841 -0.25362 1 O -0.00009 0.00525 0.63289 2 O -0.50476 -0.03329 -0.67301 3 O 0.50477 -0.03327 -0.67286 4 O 0.00031 -0.20652 -0.50185 5 O 0.00649 0.00774 0.49123 6 O 0.02771 -0.00674 -0.08733 7 O -0.02783 -0.00689 -0.08540 8 O 0.00959 0.01176 0.05537 9 O -0.03272 0.04635 0.07983 10 O 0.04356 -0.04170 0.05118 11 O -0.06799 -0.04986 0.04417 12 O 0.00434 0.00927 0.15622 13 O -0.11302 -0.07170 0.02062 14 O 0.00013 0.01119 -0.33532 15 O -0.00019 0.06887 0.38172 16 O -0.47136 0.00302 -0.68435 17 O 0.47130 0.00311 -0.68446 18 O -0.00145 0.17837 0.00199 19 O 0.00663 -0.07443 0.50585 20 O -0.07014 -0.01129 -0.02634 21 O 0.07000 -0.01205 -0.02507 22 O 0.01514 -0.09334 0.07468 23 O -0.00853 -0.02916 -0.54682 24 O -0.04091 -0.01203 -0.01083 25 O -0.00076 -0.01618 -0.01695 26 O 0.01748 0.18537 0.32499 27 O -0.21734 -0.11064 -0.07053 28 O 0.13178 -0.07881 -0.06023 29 O 0.00032 0.00125 -0.32943 30 O 0.00018 -0.03937 0.37815 31 O -0.47569 0.03227 -0.67119 32 O 0.47565 0.03211 -0.67146 33 O 0.00066 -0.05158 -0.02453 34 O 0.00715 0.10017 0.42271 35 O -0.00577 0.01945 -0.03494 36 O 0.00602 0.02066 -0.03338 37 O 0.01860 0.06765 0.22308 38 O -0.01250 -0.02296 -0.66939 39 O -0.02221 0.10297 -0.04992 40 O -0.03525 0.10553 -0.03430 41 O 0.00315 -0.06477 0.10050 42 O -0.04223 0.25072 0.15533 43 O -0.00256 0.19668 0.12157 44 O 0.00010 0.03479 1.43117 45 O 0.00011 -0.12860 1.53692 46 O 0.00054 0.10497 1.52644 47 Ru 0.00011 0.00698 1.60720 48 Ru -0.00009 0.09577 -2.54066 49 Ru 0.00150 0.07141 0.17995 50 Ru -0.00167 0.06030 -0.26782 51 Ru 0.00145 0.04670 0.06309 52 Ru 0.00866 0.05503 0.04988 53 Ru 0.11838 -0.35294 -3.41782 54 Ru -0.00868 -0.34451 -0.41205 55 Ru 0.00005 0.01258 1.69492 56 Ru -0.00040 0.03251 -2.24559 57 Ru 0.00121 -0.18583 0.24617 58 Ru -0.00168 -0.07249 -0.35399 59 Ru 0.00948 0.32059 0.02561 60 Ru 0.01853 0.32988 0.30524 61 Ru 0.13193 0.26642 0.80620 62 Ru -0.01044 0.05239 -0.29052 63 Ru 0.00011 -0.02652 1.67374 64 Ru -0.00041 -0.15415 -2.45513 65 Ru 0.00037 0.10524 0.20535 66 Ru -0.00218 -0.00161 -0.33106 67 Ru 0.02082 -0.38798 0.09940 68 Ru 0.01759 -0.38192 0.35690 69 Ru -0.02149 0.06443 -0.22155 70 O 0.03246 0.18518 3.31109 71 Ni 0.02458 -0.14827 0.16186 72 O -0.00977 -0.06267 -0.00579 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198067 -0.002542 20.152724 ( 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 -0.000707 0.031226 23.406635 ( 0.0000, 0.0000, 0.0000) 9 O 3.202075 -0.001266 22.770463 ( 0.0000, 0.0000, 0.0000) 10 O 1.246038 1.546819 21.426148 ( 0.0000, 0.0000, 0.0000) 11 O 5.150950 1.547173 21.425369 ( 0.0000, 0.0000, 0.0000) 12 O 0.000569 -0.006317 25.781793 ( 0.0000, 0.0000, 0.0000) 13 O 4.410653 1.573890 24.711276 ( 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 3.197908 3.101430 20.159039 ( 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 -0.000520 3.081454 23.406064 ( 0.0000, 0.0000, 0.0000) 23 O 3.199460 3.105758 22.631292 ( 0.0000, 0.0000, 0.0000) 24 O 1.239694 4.660011 21.415497 ( 0.0000, 0.0000, 0.0000) 25 O 5.157756 4.660244 21.413875 ( 0.0000, 0.0000, 0.0000) 26 O 0.004365 3.136717 25.830429 ( 0.0000, 0.0000, 0.0000) 27 O 4.435059 4.656114 24.698697 ( 0.0000, 0.0000, 0.0000) 28 O 1.961715 4.657249 24.695148 ( 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 3.197987 6.235020 20.164873 ( 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 -0.000385 6.245558 23.378062 ( 0.0000, 0.0000, 0.0000) 38 O 3.199848 6.228122 22.576638 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.785653 21.425443 ( 0.0000, 0.0000, 0.0000) 40 O 5.155967 7.785271 21.425219 ( 0.0000, 0.0000, 0.0000) 41 O 0.001998 6.216975 26.018309 ( 0.0000, 0.0000, 0.0000) 42 O 4.417671 7.742165 24.728279 ( 0.0000, 0.0000, 0.0000) 43 O 1.976238 7.741977 24.720792 ( 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 0.000753 0.003368 21.443192 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198705 1.507191 21.446491 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196632 -0.059611 24.937028 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000602 1.575573 24.736110 ( 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 0.000732 3.102218 21.442805 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198743 4.676643 21.390636 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198286 3.132763 24.504744 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001072 4.758795 24.792193 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000994 6.222700 21.420976 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198872 7.810845 21.452774 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000246 7.726311 24.725884 ( 0.0000, 0.0000, 0.0000) 70 O 3.183907 0.027285 26.628734 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197954 6.204493 24.528387 ( 0.0000, 0.0000, 1.1000) 72 O 1.985081 1.575503 24.707213 ( 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 magmom iter: 1 14:45:36 -1.37 +inf -544.335442 37 1 -0.0313 iter: 2 14:46:40 -0.97 -1.46 -702.033781 34 1 +0.1497 iter: 3 14:47:42 -1.35 -1.07 -524.217668 37 1 -0.0905 iter: 4 14:48:44 -1.75 -1.81 -520.175268 4 1 -0.1647 iter: 5 14:49:46 -2.30 -2.40 -520.079616 3 1 -0.1634 iter: 6 14:50:49 -2.87 -2.44 -519.959216 3 1 -0.1622 iter: 7 14:51:52 -3.17 -2.56 -519.989243 4 1 -0.2228 iter: 8 14:52:57 -3.21 -2.51 -520.158531 3 1 +0.0274 iter: 9 14:54:02 -3.50 -2.34 -519.883023 3 1 -0.2225 iter: 10 14:55:09 -3.82 -2.75 -519.885857 3 1 -0.3567 iter: 11 14:56:14 -4.22 -2.76 -519.867298 3 1 -0.1343 iter: 12 14:57:19 -4.07 -2.85 -519.882008 3 1 -0.4689 iter: 13 14:58:26 -3.88 -2.86 -519.851587 3 1 +0.0252 iter: 14 14:59:31 -3.95 -3.00 -519.860739 2 1 +0.0821 iter: 15 15:00:37 -4.11 -3.07 -519.841524 3 1 -0.1569 iter: 16 15:01:43 -4.08 -3.14 -519.873389 2 1 -0.0295 iter: 17 15:02:48 -4.14 -3.20 -519.844667 2 1 -0.3572 iter: 18 15:03:54 -4.32 -3.10 -519.876792 3 1 -0.3557 iter: 19 15:05:00 -3.61 -3.22 -519.817436 2 1 -0.4084 iter: 20 15:06:06 -4.30 -3.14 -519.836286 2 1 -0.5634 iter: 21 15:07:11 -4.17 -3.16 -519.820961 2 1 -0.3893 iter: 22 15:08:17 -4.29 -3.08 -519.834638 2 1 -0.4114 iter: 23 15:09:23 -4.80 -3.03 -519.828891 2 1 -0.4813 iter: 24 15:10:29 -4.37 -3.14 -519.843161 2 1 -0.3894 iter: 25 15:11:35 -4.17 -3.01 -519.868174 3 1 -0.3568 iter: 26 15:12:41 -4.12 -2.90 -519.891546 3 1 -0.2094 iter: 27 15:13:47 -4.51 -2.92 -519.879883 3 1 -0.1157 iter: 28 15:14:52 -4.23 -3.02 -519.894682 2 1 -0.0073 iter: 29 15:15:58 -4.46 -2.95 -519.881978 2 1 -0.0091 iter: 30 15:17:04 -4.39 -2.97 -519.891726 2 1 +0.2237 iter: 31 15:18:09 -4.38 -3.07 -519.865348 3 1 -0.0763 iter: 32 15:19:15 -4.71 -3.07 -519.869450 2 1 -0.0067 iter: 33 15:20:21 -4.62 -2.99 -519.883235 2 1 +0.2855 iter: 34 15:21:27 -4.87 -3.09 -519.871172 2 1 +0.1299 iter: 35 15:22:33 -4.68 -3.13 -519.875839 3 1 +0.2055 iter: 36 15:23:39 -4.21 -3.16 -519.913509 3 1 +0.5616 iter: 37 15:24:45 -4.23 -3.06 -519.869323 2 1 +0.1923 iter: 38 15:25:51 -4.08 -3.28 -519.853269 2 1 +0.0301 iter: 39 15:26:57 -4.09 -3.20 -519.852423 2 1 +0.0459 iter: 40 15:28:03 -4.78 -3.17 -519.858076 2 1 +0.2015 iter: 41 15:29:09 -4.50 -3.17 -519.883099 3 1 +0.5795 iter: 42 15:30:15 -4.28 -3.00 -519.851178 2 1 +0.0798 iter: 43 15:31:21 -4.30 -3.23 -519.847037 2 1 -0.0624 iter: 44 15:32:27 -4.57 -3.24 -519.851288 2 1 -0.0063 iter: 45 15:33:33 -4.94 -3.27 -519.855968 2 1 +0.0851 iter: 46 15:34:39 -5.01 -3.26 -519.848256 2 1 -0.0916 iter: 47 15:35:45 -4.42 -3.27 -519.840472 2 1 -0.3938 iter: 48 15:36:50 -4.67 -3.37 -519.847299 2 1 -0.4026 iter: 49 15:37:56 -4.71 -3.43 -519.842039 3 1 -0.2733 iter: 50 15:39:01 -4.49 -3.24 -519.855376 3 1 -0.3267 iter: 51 15:40:07 -5.03 -3.48 -519.848894 2 1 -0.2068 iter: 52 15:41:12 -5.08 -3.48 -519.855468 2 1 -0.0841 iter: 53 15:42:18 -4.31 -3.50 -519.838121 3 1 -0.5783 iter: 54 15:43:24 -4.77 -3.51 -519.845507 2 1 -0.5828 iter: 55 15:44:30 -4.70 -3.53 -519.831703 2 1 -0.5064 iter: 56 15:45:35 -4.53 -3.46 -519.831169 2 1 -0.3541 iter: 57 15:46:41 -4.83 -3.36 -519.835880 2 1 -0.4348 iter: 58 15:47:47 -5.36 -3.52 -519.836248 2 1 -0.3036 iter: 59 15:48:51 -4.68 -3.54 -519.845634 2 1 -0.5253 iter: 60 15:49:57 -4.72 -3.49 -519.842383 2 1 -0.2387 iter: 61 15:51:02 -5.04 -3.51 -519.851483 2 1 -0.2806 iter: 62 15:52:06 -4.32 -3.60 -519.838807 2 1 -0.0476 iter: 63 15:53:10 -4.77 -3.50 -519.845716 2 1 -0.0349 iter: 64 15:54:15 -5.01 -3.50 -519.849685 2 1 +0.0533 iter: 65 15:55:21 -4.43 -3.54 -519.835596 2 1 -0.3832 iter: 66 15:56:27 -4.89 -3.51 -519.839665 2 1 -0.3703 iter: 67 15:57:34 -4.64 -3.61 -519.830248 2 1 -0.3210 iter: 68 15:58:41 -4.84 -3.54 -519.833547 2 1 -0.1922 iter: 69 15:59:48 -4.77 -3.46 -519.831277 2 1 -0.4321 iter: 70 16:00:55 -4.86 -3.55 -519.836595 2 1 -0.4200 iter: 71 16:02:02 -4.67 -3.67 -519.826920 2 1 -0.3774 iter: 72 16:03:08 -4.71 -3.56 -519.828512 2 1 -0.2584 iter: 73 16:04:15 -4.91 -3.53 -519.829621 2 1 -0.3907 iter: 74 16:05:22 -5.29 -3.66 -519.831696 2 1 -0.2522 iter: 75 16:06:29 -4.68 -3.74 -519.832703 2 1 -0.6236 iter: 76 16:07:36 -5.08 -3.55 -519.835790 2 1 -0.4654 iter: 77 16:08:43 -5.05 -3.78 -519.834738 2 1 -0.6941 iter: 78 16:09:50 -4.92 -3.87 -519.842998 2 1 -0.7453 iter: 79 16:10:57 -4.34 -3.83 -519.825270 2 1 -0.4901 iter: 80 16:12:04 -4.97 -3.77 -519.827159 2 1 -0.3991 iter: 81 16:13:11 -5.69 -3.74 -519.825504 2 1 -0.5152 iter: 82 16:14:18 -5.33 -3.82 -519.826436 2 1 -0.6518 iter: 83 16:15:25 -5.64 -3.73 -519.828238 2 1 -0.5615 iter: 84 16:16:32 -5.42 -3.89 -519.826243 2 1 -0.7480 iter: 85 16:17:39 -5.40 -3.86 -519.829774 2 1 -0.7559 iter: 86 16:18:45 -5.11 -3.87 -519.823265 2 1 -0.7205 iter: 87 16:19:53 -5.07 -3.76 -519.821923 2 1 -0.6783 iter: 88 16:21:00 -4.86 -3.71 -519.822212 2 1 -0.5666 iter: 89 16:22:06 -5.46 -3.80 -519.822554 2 1 -0.5419 iter: 90 16:23:13 -5.53 -3.69 -519.823018 2 1 -0.5270 iter: 91 16:24:20 -5.67 -3.82 -519.822985 2 1 -0.5107 iter: 92 16:25:27 -5.51 -3.87 -519.824220 2 1 -0.4702 iter: 93 16:26:34 -5.41 -3.89 -519.824370 2 1 -0.4661 iter: 94 16:27:41 -5.22 -3.82 -519.826493 2 1 -0.4017 iter: 95 16:28:47 -5.48 -3.71 -519.826837 2 1 -0.3778 iter: 96 16:29:54 -4.95 -3.90 -519.830501 2 1 -0.3358 iter: 97 16:31:00 -5.22 -3.88 -519.831391 2 1 -0.2707 iter: 98 16:32:07 -4.78 -3.92 -519.835806 2 1 -0.2836 iter: 99 16:33:14 -4.92 -3.77 -519.839397 2 1 -0.1626 iter: 100 16:34:21 -4.58 -3.85 -519.841533 2 1 -0.2902 iter: 101 16:35:27 -4.71 -3.65 -519.849075 2 1 -0.1120 iter: 102 16:36:35 -4.66 -3.70 -519.847087 2 1 -0.3136 iter: 103 16:37:43 -4.90 -3.30 -519.856194 2 1 -0.1852 iter: 104 16:38:49 -4.20 -3.38 -519.828972 2 1 -0.6629 iter: 105 16:39:57 -4.66 -3.31 -519.837671 2 1 -0.6801 iter: 106 16:41:04 -5.24 -3.16 -519.828864 3 1 -0.6205 iter: 107 16:42:11 -5.21 -3.81 -519.834314 2 1 -0.5095 iter: 108 16:43:19 -4.63 -3.82 -519.823672 2 1 -0.8382 iter: 109 16:44:26 -4.84 -3.80 -519.832177 2 1 -0.6979 iter: 110 16:45:33 -4.49 -3.66 -519.821629 2 1 -1.0003 iter: 111 16:46:40 -4.98 -3.77 -519.826019 2 1 -0.9721 iter: 112 16:47:47 -4.24 -3.72 -519.822467 2 1 -1.0763 iter: 113 16:48:54 -4.66 -3.73 -519.828991 2 1 -1.1553 iter: 114 16:50:01 -5.46 -3.38 -519.823009 2 1 -1.0822 iter: 115 16:51:08 -5.48 -3.77 -519.820437 2 1 -1.0153 iter: 116 16:52:17 -5.01 -3.81 -519.819723 2 1 -0.9326 iter: 117 16:53:25 -5.03 -3.77 -519.823921 2 1 -1.0951 iter: 118 16:54:32 -4.89 -3.78 -519.821517 2 1 -0.9979 iter: 119 16:55:41 -4.52 -3.94 -519.830603 2 1 -1.2241 iter: 120 16:56:48 -5.12 -3.96 -519.830304 2 1 -1.2636 iter: 121 16:57:55 -4.52 -4.01 -519.842990 2 1 -1.2686 iter: 122 16:59:04 -4.66 -3.76 -519.854878 2 1 -1.3799 iter: 123 17:00:11 -4.61 -3.66 -519.832499 2 1 -1.0445 iter: 124 17:01:19 -5.03 -3.69 -519.842852 2 1 -1.0907 iter: 125 17:02:25 -4.60 -3.57 -519.824568 3 1 -0.9319 iter: 126 17:03:34 -5.28 -3.77 -519.826839 2 1 -0.8774 iter: 127 17:04:41 -4.85 -3.85 -519.820582 2 1 -1.0730 iter: 128 17:05:48 -5.18 -3.58 -519.824388 2 1 -1.0320 iter: 129 17:06:56 -5.23 -3.82 -519.827889 2 1 -1.0574 iter: 130 17:08:03 -5.93 -4.01 -519.825433 2 1 -1.0158 iter: 131 17:09:05 -5.94 -4.02 -519.826088 2 1 -0.9389 iter: 132 17:10:03 -5.49 -3.88 -519.830568 2 1 -1.0321 iter: 133 17:11:01 -5.77 -4.05 -519.830543 2 1 -0.9169 iter: 134 17:11:58 -5.23 -4.02 -519.838257 2 1 -1.0477 iter: 135 17:12:56 -5.59 -3.91 -519.837994 2 1 -0.9009 iter: 136 17:13:53 -4.96 -3.85 -519.850550 2 1 -1.1205 iter: 137 17:14:51 -5.26 -3.64 -519.854919 2 1 -0.9783 iter: 138 17:15:49 -4.88 -3.53 -519.865899 2 1 -1.2393 iter: 139 17:16:47 -4.87 -3.46 -519.876338 2 1 -1.1252 iter: 140 17:17:44 -4.79 -3.44 -519.893572 3 1 -1.2622 iter: 141 17:18:41 -4.72 -2.93 -519.894584 3 1 -1.2442 iter: 142 17:19:39 -4.76 -3.33 -519.905228 2 1 -1.3382 iter: 143 17:20:37 -4.81 -3.23 -519.915833 3 1 -1.2574 iter: 144 17:21:34 -4.74 -3.14 -519.920992 2 1 -1.3126 iter: 145 17:22:32 -4.35 -3.28 -519.952281 3 1 -1.3182 iter: 146 17:23:30 -5.04 -2.88 -519.941541 3 1 -1.2847 iter: 147 17:24:25 -4.73 -2.94 -519.930914 3 1 -1.2017 iter: 148 17:25:19 -4.66 -3.27 -519.937818 3 1 -1.1949 iter: 149 17:26:14 -5.18 -3.28 -519.931755 2 1 -1.2135 iter: 150 17:27:08 -4.76 -3.32 -519.949973 2 1 -1.1492 iter: 151 17:28:02 -4.73 -3.14 -519.931180 3 1 -1.2310 iter: 152 17:28:56 -4.55 -3.28 -519.929087 2 1 -1.3403 iter: 153 17:29:51 -4.82 -3.28 -519.930739 2 1 -1.2831 iter: 154 17:30:45 -4.45 -3.38 -519.930524 2 1 -1.2428 iter: 155 17:31:40 -4.46 -3.35 -519.934423 2 1 -1.2428 iter: 156 17:32:34 -4.78 -3.39 -519.930920 2 1 -1.2632 iter: 157 17:33:28 -4.85 -3.28 -519.933366 2 1 -1.2391 iter: 158 17:34:23 -5.02 -3.38 -519.934824 2 1 -1.2317 iter: 159 17:35:17 -5.58 -3.31 -519.933473 2 1 -1.2053 iter: 160 17:36:11 -5.12 -3.25 -519.938923 2 1 -1.2100 iter: 161 17:37:06 -4.99 -3.24 -519.931636 2 1 -1.1946 iter: 162 17:38:00 -4.82 -3.50 -519.932977 2 1 -1.2004 iter: 163 17:38:55 -5.20 -3.53 -519.934852 2 1 -1.2302 iter: 164 17:39:49 -5.68 -3.67 -519.934185 2 1 -1.2201 iter: 165 17:40:43 -5.39 -3.70 -519.937260 2 1 -1.2609 iter: 166 17:41:38 -5.45 -3.65 -519.937503 2 1 -1.2565 iter: 167 17:42:32 -5.17 -3.54 -519.939618 3 1 -1.2766 iter: 168 17:43:27 -5.21 -3.39 -519.939249 3 1 -1.2987 iter: 169 17:44:21 -5.14 -3.73 -519.942835 2 1 -1.3613 iter: 170 17:45:15 -5.09 -3.59 -519.937231 2 1 -1.1971 iter: 171 17:46:09 -5.20 -3.66 -519.938964 2 1 -1.1510 iter: 172 17:47:04 -5.73 -3.70 -519.940444 2 1 -1.2078 iter: 173 17:47:58 -5.72 -3.71 -519.941022 2 1 -1.1626 iter: 174 17:48:53 -5.25 -3.67 -519.943861 3 1 -1.1227 iter: 175 17:49:46 -5.29 -3.42 -519.941476 2 1 -1.1150 iter: 176 17:50:41 -5.28 -3.29 -519.941994 2 1 -1.1442 iter: 177 17:51:35 -5.33 -3.77 -519.943002 2 1 -1.1502 iter: 178 17:52:30 -4.99 -3.76 -519.947041 2 1 -1.1935 iter: 179 17:53:24 -5.34 -3.68 -519.944697 2 1 -1.1627 iter: 180 17:54:18 -5.03 -3.55 -519.951230 2 1 -1.2567 iter: 181 17:55:12 -4.54 -3.54 -519.941725 2 1 -1.0936 iter: 182 17:56:07 -5.52 -3.80 -519.943267 2 1 -1.1190 iter: 183 17:57:01 -5.60 -3.82 -519.943817 2 1 -1.1087 iter: 184 17:57:56 -5.79 -3.57 -519.945236 2 1 -1.1499 iter: 185 17:58:50 -5.97 -3.76 -519.946452 2 1 -1.1755 iter: 186 17:59:44 -5.59 -3.72 -519.944271 2 1 -1.0849 iter: 187 18:00:39 -5.61 -3.76 -519.944001 2 1 -1.0078 iter: 188 18:01:33 -5.79 -3.47 -519.944865 2 1 -1.0456 iter: 189 18:02:27 -5.97 -3.80 -519.945485 2 1 -1.0291 iter: 190 18:03:22 -4.66 -3.77 -519.951147 2 1 -0.8959 iter: 191 18:04:16 -5.40 -3.48 -519.948583 2 1 -0.9235 iter: 192 18:05:10 -5.54 -3.55 -519.951023 2 1 -0.9016 iter: 193 18:06:05 -5.63 -3.48 -519.953783 2 1 -0.9298 iter: 194 18:06:59 -5.52 -3.38 -519.951728 2 1 -0.8885 iter: 195 18:07:53 -5.36 -3.47 -519.950298 3 1 -0.8099 iter: 196 18:08:48 -5.58 -3.44 -519.950697 2 1 -0.8145 iter: 197 18:09:42 -5.72 -3.56 -519.950785 2 1 -0.7722 iter: 198 18:10:36 -5.98 -3.57 -519.951440 2 1 -0.8083 iter: 199 18:11:31 -5.95 -3.57 -519.950368 2 1 -0.7425 iter: 200 18:12:25 -5.77 -3.55 -519.951095 2 1 -0.7713 iter: 201 18:13:19 -5.75 -3.65 -519.951206 2 1 -0.7388 iter: 202 18:14:13 -6.22 -3.68 -519.950812 2 1 -0.7752 iter: 203 18:15:08 -6.08 -3.73 -519.950494 2 1 -0.7807 iter: 204 18:16:02 -5.96 -3.80 -519.951830 2 1 -0.7922 iter: 205 18:16:56 -6.08 -3.66 -519.950654 2 1 -0.7577 iter: 206 18:17:51 -6.45 -3.86 -519.951042 2 1 -0.7545 iter: 207 18:18:45 -6.19 -3.84 -519.951117 2 1 -0.7225 iter: 208 18:19:39 -6.16 -3.87 -519.950893 2 1 -0.7775 iter: 209 18:20:34 -6.45 -3.91 -519.951085 2 1 -0.7817 iter: 210 18:21:28 -5.98 -3.94 -519.950734 2 1 -0.7470 iter: 211 18:22:22 -6.19 -3.63 -519.950850 2 1 -0.7729 iter: 212 18:23:17 -6.48 -4.07 -519.950845 2 1 -0.7653 Converged after 212 iterations. Dipole moment: (-60.674054, -49.090085, -0.216190) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.781555) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003827) 1 O ( 0.000000, 0.000000, -0.014076) 2 O ( 0.000000, 0.000000, 0.005099) 3 O ( 0.000000, 0.000000, 0.005090) 4 O ( 0.000000, 0.000000, 0.015715) 5 O ( 0.000000, 0.000000, -0.002570) 6 O ( 0.000000, 0.000000, -0.001228) 7 O ( 0.000000, 0.000000, -0.001215) 8 O ( 0.000000, 0.000000, 0.000751) 9 O ( 0.000000, 0.000000, 0.011460) 10 O ( 0.000000, 0.000000, 0.003521) 11 O ( 0.000000, 0.000000, 0.003524) 12 O ( 0.000000, 0.000000, -0.036388) 13 O ( 0.000000, 0.000000, 0.002183) 14 O ( 0.000000, 0.000000, 0.006072) 15 O ( 0.000000, 0.000000, -0.013331) 16 O ( 0.000000, 0.000000, 0.017236) 17 O ( 0.000000, 0.000000, 0.017251) 18 O ( 0.000000, 0.000000, 0.005714) 19 O ( 0.000000, 0.000000, 0.000885) 20 O ( 0.000000, 0.000000, 0.002254) 21 O ( 0.000000, 0.000000, 0.002258) 22 O ( 0.000000, 0.000000, -0.017196) 23 O ( 0.000000, 0.000000, 0.001610) 24 O ( 0.000000, 0.000000, -0.000511) 25 O ( 0.000000, 0.000000, -0.000484) 26 O ( 0.000000, 0.000000, 0.013741) 27 O ( 0.000000, 0.000000, -0.001261) 28 O ( 0.000000, 0.000000, -0.001443) 29 O ( 0.000000, 0.000000, 0.007345) 30 O ( 0.000000, 0.000000, -0.019669) 31 O ( 0.000000, 0.000000, 0.016617) 32 O ( 0.000000, 0.000000, 0.016616) 33 O ( 0.000000, 0.000000, 0.006332) 34 O ( 0.000000, 0.000000, -0.003286) 35 O ( 0.000000, 0.000000, 0.001928) 36 O ( 0.000000, 0.000000, 0.001930) 37 O ( 0.000000, 0.000000, 0.029423) 38 O ( 0.000000, 0.000000, -0.060939) 39 O ( 0.000000, 0.000000, 0.000749) 40 O ( 0.000000, 0.000000, 0.000756) 41 O ( 0.000000, 0.000000, 0.100905) 42 O ( 0.000000, 0.000000, -0.024923) 43 O ( 0.000000, 0.000000, -0.024782) 44 O ( 0.000000, 0.000000, -0.042003) 45 O ( 0.000000, 0.000000, -0.044167) 46 O ( 0.000000, 0.000000, -0.165539) 47 Ru ( 0.000000, 0.000000, 0.028666) 48 Ru ( 0.000000, 0.000000, 0.401584) 49 Ru ( 0.000000, 0.000000, 0.032059) 50 Ru ( 0.000000, 0.000000, -0.048171) 51 Ru ( 0.000000, 0.000000, 0.058487) 52 Ru ( 0.000000, 0.000000, 0.046595) 53 Ru ( 0.000000, 0.000000, 0.011249) 54 Ru ( 0.000000, 0.000000, -0.498828) 55 Ru ( 0.000000, 0.000000, 0.076819) 56 Ru ( 0.000000, 0.000000, -0.730371) 57 Ru ( 0.000000, 0.000000, 0.054774) 58 Ru ( 0.000000, 0.000000, -0.021030) 59 Ru ( 0.000000, 0.000000, 0.127502) 60 Ru ( 0.000000, 0.000000, -0.056061) 61 Ru ( 0.000000, 0.000000, 0.232973) 62 Ru ( 0.000000, 0.000000, 0.567465) 63 Ru ( 0.000000, 0.000000, 0.425236) 64 Ru ( 0.000000, 0.000000, -0.708905) 65 Ru ( 0.000000, 0.000000, 0.103526) 66 Ru ( 0.000000, 0.000000, -0.005712) 67 Ru ( 0.000000, 0.000000, -0.112613) 68 Ru ( 0.000000, 0.000000, 0.150484) 69 Ru ( 0.000000, 0.000000, 0.369692) 70 O ( 0.000000, 0.000000, 0.021467) 71 Ni ( 0.000000, 0.000000, -1.075389) 72 O ( 0.000000, 0.000000, 0.002213) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.788503 Potential: -546.215617 External: +0.000000 XC: -382.340756 Entropy (-ST): -0.417673 Local: +23.025862 -------------------------- Free energy: -520.159681 Extrapolated: -519.950845 Dipole-layer corrected work functions: 5.657422, 6.313324 eV Spin contamination: 3.395075 electrons Fermi level: -5.98537 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06094 0.27309 -6.06251 0.27463 0 338 -5.97406 0.14789 -6.01748 0.21841 0 339 -5.96885 0.13937 -6.00947 0.20607 0 340 -5.92642 0.07841 -5.94959 0.10945 1 337 -6.01489 0.21448 -6.06469 0.27670 1 338 -5.99770 0.18711 -5.99961 0.19024 1 339 -5.95643 0.11974 -5.97582 0.15080 1 340 -5.87111 0.03079 -5.95874 0.12329 No gap Forces in eV/Ang: 0 O 0.00020 -0.01602 -0.30429 1 O -0.00007 -0.00476 0.44864 2 O -0.49562 -0.01058 -0.68320 3 O 0.49555 -0.01061 -0.68323 4 O -0.00037 0.01317 0.04899 5 O 0.00234 0.02487 0.50174 6 O -0.00055 0.01486 -0.09066 7 O 0.00067 0.01465 -0.08948 8 O 0.00037 0.00942 0.00766 9 O 0.00205 -0.01052 -0.02201 10 O 0.00172 -0.00779 -0.00027 11 O -0.00284 -0.00744 -0.00008 12 O -0.00032 0.01531 -0.01320 13 O -0.00342 0.00533 0.00159 14 O 0.00001 0.02040 -0.33608 15 O -0.00016 0.00642 0.41719 16 O -0.48861 0.02785 -0.68110 17 O 0.48866 0.02777 -0.68111 18 O -0.00020 -0.05899 -0.02125 19 O 0.00413 -0.05128 0.51663 20 O -0.03841 -0.00487 -0.03100 21 O 0.03844 -0.00474 -0.03018 22 O 0.00115 -0.00840 -0.00987 23 O -0.00159 0.00024 0.00614 24 O 0.00096 0.00137 -0.00126 25 O -0.00322 0.00083 -0.00029 26 O -0.00145 0.00794 0.00518 27 O -0.00638 -0.00746 -0.01011 28 O 0.00219 -0.00727 -0.00987 29 O 0.00002 -0.00030 -0.27490 30 O -0.00008 0.00739 0.61729 31 O -0.50599 -0.01301 -0.68024 32 O 0.50580 -0.01302 -0.68031 33 O -0.00051 0.02589 -0.04040 34 O 0.00416 0.06084 0.44801 35 O -0.00106 -0.00747 -0.06119 36 O 0.00128 -0.00747 -0.06031 37 O -0.00026 0.00323 0.01005 38 O -0.00177 0.01166 0.02283 39 O -0.00040 -0.00267 -0.00606 40 O -0.00185 -0.00250 -0.00699 41 O -0.00397 -0.01851 -0.03603 42 O -0.00337 -0.00810 0.00584 43 O 0.00047 -0.00476 0.00474 44 O -0.00005 -0.11364 1.49701 45 O -0.00001 0.09384 1.47730 46 O -0.00008 0.02370 1.39419 47 Ru 0.00009 0.01657 1.65673 48 Ru 0.00032 0.04332 -2.28992 49 Ru 0.00007 0.00106 0.08359 50 Ru -0.00086 0.03795 -0.27389 51 Ru -0.00020 -0.01449 0.00813 52 Ru 0.00004 0.01066 -0.00188 53 Ru 0.00432 -0.01126 -0.04705 54 Ru -0.00109 -0.02581 -0.00049 55 Ru 0.00012 -0.01563 1.69952 56 Ru 0.00004 -0.09278 -2.46668 57 Ru 0.00038 -0.06703 0.30616 58 Ru -0.00155 -0.08669 -0.34179 59 Ru -0.00032 0.01335 0.01258 60 Ru -0.00066 -0.01082 0.03040 61 Ru 0.00182 0.00867 0.00096 62 Ru -0.00170 0.04098 0.01161 63 Ru 0.00002 -0.00595 1.59509 64 Ru 0.00038 0.03898 -2.49780 65 Ru 0.00003 0.06211 0.20900 66 Ru -0.00086 0.03596 -0.31083 67 Ru -0.00078 -0.01362 0.01637 68 Ru -0.00032 -0.01021 0.06188 69 Ru -0.00135 -0.02616 -0.01147 70 O 0.00320 0.00493 0.06917 71 Ni 0.00074 0.00199 0.01371 72 O -0.00017 0.00162 0.00309 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198062 -0.001939 20.153411 ( 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 -0.000689 0.031252 23.406963 ( 0.0000, 0.0000, 0.0000) 9 O 3.202114 -0.001388 22.770486 ( 0.0000, 0.0000, 0.0000) 10 O 1.246142 1.546654 21.426084 ( 0.0000, 0.0000, 0.0000) 11 O 5.150850 1.547012 21.425316 ( 0.0000, 0.0000, 0.0000) 12 O 0.000586 -0.006092 25.781730 ( 0.0000, 0.0000, 0.0000) 13 O 4.410453 1.573992 24.711415 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197900 3.100415 20.159039 ( 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 -0.000501 3.081380 23.405882 ( 0.0000, 0.0000, 0.0000) 23 O 3.199452 3.105538 22.630466 ( 0.0000, 0.0000, 0.0000) 24 O 1.239600 4.660000 21.415459 ( 0.0000, 0.0000, 0.0000) 25 O 5.157794 4.660218 21.413868 ( 0.0000, 0.0000, 0.0000) 26 O 0.004334 3.136813 25.830652 ( 0.0000, 0.0000, 0.0000) 27 O 4.434933 4.655938 24.698575 ( 0.0000, 0.0000, 0.0000) 28 O 1.961731 4.657108 24.695034 ( 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 3.197976 6.235326 20.163935 ( 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 -0.000404 6.245695 23.378250 ( 0.0000, 0.0000, 0.0000) 38 O 3.199841 6.228387 22.576832 ( 0.0000, 0.0000, 0.0000) 39 O 1.241473 7.785640 21.425373 ( 0.0000, 0.0000, 0.0000) 40 O 5.156010 7.785268 21.425125 ( 0.0000, 0.0000, 0.0000) 41 O 0.001930 6.216706 26.018295 ( 0.0000, 0.0000, 0.0000) 42 O 4.417580 7.742156 24.728467 ( 0.0000, 0.0000, 0.0000) 43 O 1.976246 7.741989 24.720981 ( 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 0.000750 0.003141 21.443075 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198703 1.507496 21.446347 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196651 -0.059586 24.936876 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000584 1.575265 24.736093 ( 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 0.000733 3.102310 21.442812 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198730 4.676420 21.391062 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198313 3.132830 24.504615 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001087 4.759250 24.792370 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000986 6.222615 21.421052 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198878 7.810493 21.453397 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000259 7.726110 24.725585 ( 0.0000, 0.0000, 0.0000) 70 O 3.183969 0.027390 26.629288 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197969 6.204561 24.528229 ( 0.0000, 0.0000, 1.1000) 72 O 1.985142 1.575546 24.707422 ( 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 magmom iter: 1 18:25:36 -3.44 +inf -521.325291 3 1 -1.4038 iter: 2 18:26:29 -2.20 -2.02 -537.331890 3 1 -0.3806 iter: 3 18:27:21 -2.48 -1.51 -520.008885 4 1 -0.6845 iter: 4 18:28:14 -3.17 -2.68 -519.959940 3 1 -0.6166 iter: 5 18:29:06 -3.55 -3.10 -519.957654 2 1 -0.5396 iter: 6 18:29:59 -4.32 -3.39 -519.956545 2 1 -0.4300 iter: 7 18:30:51 -4.43 -3.38 -519.960247 3 1 -0.4160 iter: 8 18:31:44 -4.94 -3.46 -519.960799 2 1 -0.3281 iter: 9 18:32:37 -5.20 -3.53 -519.968645 2 1 -0.2022 iter: 10 18:33:30 -4.89 -3.37 -519.955876 2 1 -0.4151 iter: 11 18:34:22 -5.22 -3.42 -519.956005 2 1 -0.4229 iter: 12 18:35:15 -5.67 -3.68 -519.956524 2 1 -0.3450 iter: 13 18:36:07 -6.04 -3.70 -519.955264 2 1 -0.4264 iter: 14 18:37:00 -5.33 -3.78 -519.953492 2 1 -0.5352 iter: 15 18:37:53 -5.60 -3.93 -519.954804 2 1 -0.3873 iter: 16 18:38:45 -5.86 -3.49 -519.953474 2 1 -0.5016 iter: 17 18:39:38 -5.71 -3.93 -519.952928 2 1 -0.5618 iter: 18 18:40:30 -5.63 -3.97 -519.953420 2 1 -0.5722 iter: 19 18:41:23 -5.52 -3.98 -519.955632 2 1 -0.5406 iter: 20 18:42:16 -5.66 -3.72 -519.954678 2 1 -0.5350 iter: 21 18:43:09 -5.24 -3.84 -519.958200 2 1 -0.4714 iter: 22 18:44:01 -4.46 -3.58 -519.952565 3 1 -0.5515 iter: 23 18:44:54 -4.92 -3.32 -519.953159 3 1 -0.4815 iter: 24 18:45:46 -5.64 -4.03 -519.953142 2 1 -0.4834 iter: 25 18:46:39 -5.83 -3.91 -519.953880 2 1 -0.4177 iter: 26 18:47:32 -5.51 -3.92 -519.952070 2 1 -0.5746 iter: 27 18:48:25 -5.27 -4.05 -519.952583 2 1 -0.6705 iter: 28 18:49:17 -6.04 -3.83 -519.951678 2 1 -0.5878 iter: 29 18:50:09 -6.20 -3.89 -519.952386 2 1 -0.6135 iter: 30 18:51:02 -6.41 -4.13 -519.952731 2 1 -0.5734 Converged after 30 iterations. Dipole moment: (-60.667784, -49.148918, -0.214602) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.612966) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003964) 1 O ( 0.000000, 0.000000, -0.012327) 2 O ( 0.000000, 0.000000, 0.004436) 3 O ( 0.000000, 0.000000, 0.004426) 4 O ( 0.000000, 0.000000, 0.016127) 5 O ( 0.000000, 0.000000, -0.002223) 6 O ( 0.000000, 0.000000, -0.001204) 7 O ( 0.000000, 0.000000, -0.001191) 8 O ( 0.000000, 0.000000, 0.000296) 9 O ( 0.000000, 0.000000, 0.011753) 10 O ( 0.000000, 0.000000, 0.003556) 11 O ( 0.000000, 0.000000, 0.003561) 12 O ( 0.000000, 0.000000, -0.033324) 13 O ( 0.000000, 0.000000, 0.002208) 14 O ( 0.000000, 0.000000, 0.005495) 15 O ( 0.000000, 0.000000, -0.010968) 16 O ( 0.000000, 0.000000, 0.015996) 17 O ( 0.000000, 0.000000, 0.016011) 18 O ( 0.000000, 0.000000, 0.005753) 19 O ( 0.000000, 0.000000, 0.000925) 20 O ( 0.000000, 0.000000, 0.002299) 21 O ( 0.000000, 0.000000, 0.002304) 22 O ( 0.000000, 0.000000, -0.016597) 23 O ( 0.000000, 0.000000, 0.000648) 24 O ( 0.000000, 0.000000, -0.000382) 25 O ( 0.000000, 0.000000, -0.000353) 26 O ( 0.000000, 0.000000, 0.008597) 27 O ( 0.000000, 0.000000, -0.001904) 28 O ( 0.000000, 0.000000, -0.002093) 29 O ( 0.000000, 0.000000, 0.007093) 30 O ( 0.000000, 0.000000, -0.015257) 31 O ( 0.000000, 0.000000, 0.016118) 32 O ( 0.000000, 0.000000, 0.016117) 33 O ( 0.000000, 0.000000, 0.006238) 34 O ( 0.000000, 0.000000, -0.003171) 35 O ( 0.000000, 0.000000, 0.001946) 36 O ( 0.000000, 0.000000, 0.001947) 37 O ( 0.000000, 0.000000, 0.029114) 38 O ( 0.000000, 0.000000, -0.059874) 39 O ( 0.000000, 0.000000, 0.000650) 40 O ( 0.000000, 0.000000, 0.000656) 41 O ( 0.000000, 0.000000, 0.098942) 42 O ( 0.000000, 0.000000, -0.024430) 43 O ( 0.000000, 0.000000, -0.024263) 44 O ( 0.000000, 0.000000, -0.022447) 45 O ( 0.000000, 0.000000, -0.025035) 46 O ( 0.000000, 0.000000, -0.160691) 47 Ru ( 0.000000, 0.000000, 0.026917) 48 Ru ( 0.000000, 0.000000, 0.496295) 49 Ru ( 0.000000, 0.000000, 0.027336) 50 Ru ( 0.000000, 0.000000, -0.044857) 51 Ru ( 0.000000, 0.000000, 0.058006) 52 Ru ( 0.000000, 0.000000, 0.046151) 53 Ru ( 0.000000, 0.000000, 0.008970) 54 Ru ( 0.000000, 0.000000, -0.500995) 55 Ru ( 0.000000, 0.000000, 0.052811) 56 Ru ( 0.000000, 0.000000, -0.699946) 57 Ru ( 0.000000, 0.000000, 0.051347) 58 Ru ( 0.000000, 0.000000, -0.018747) 59 Ru ( 0.000000, 0.000000, 0.129806) 60 Ru ( 0.000000, 0.000000, -0.052409) 61 Ru ( 0.000000, 0.000000, 0.227500) 62 Ru ( 0.000000, 0.000000, 0.543954) 63 Ru ( 0.000000, 0.000000, 0.416950) 64 Ru ( 0.000000, 0.000000, -0.682848) 65 Ru ( 0.000000, 0.000000, 0.100423) 66 Ru ( 0.000000, 0.000000, -0.003497) 67 Ru ( 0.000000, 0.000000, -0.112315) 68 Ru ( 0.000000, 0.000000, 0.151941) 69 Ru ( 0.000000, 0.000000, 0.389616) 70 O ( 0.000000, 0.000000, 0.019662) 71 Ni ( 0.000000, 0.000000, -1.078274) 72 O ( 0.000000, 0.000000, 0.002211) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.593337 Potential: -546.029937 External: +0.000000 XC: -382.327885 Entropy (-ST): -0.416425 Local: +23.019966 -------------------------- Free energy: -520.160943 Extrapolated: -519.952731 Dipole-layer corrected work functions: 5.662226, 6.313310 eV Spin contamination: 3.441221 electrons Fermi level: -5.98777 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06708 0.27669 -6.06241 0.27217 0 338 -5.98621 0.16406 -6.01693 0.21394 0 339 -5.97961 0.15311 -6.00988 0.20294 0 340 -5.92570 0.07474 -5.94368 0.09761 1 337 -6.02485 0.22578 -6.06761 0.27719 1 338 -6.00574 0.19630 -5.98826 0.16749 1 339 -5.96316 0.12647 -5.97110 0.13913 1 340 -5.87534 0.03183 -5.95821 0.11878 No gap Forces in eV/Ang: 0 O 0.00022 -0.01245 -0.31128 1 O -0.00006 -0.00177 0.47688 2 O -0.52722 -0.00976 -0.68484 3 O 0.52715 -0.00980 -0.68485 4 O -0.00043 0.02353 0.04587 5 O 0.00234 0.02523 0.50424 6 O 0.00265 0.01417 -0.09298 7 O -0.00253 0.01396 -0.09184 8 O 0.00009 0.01543 0.01557 9 O 0.00215 -0.02235 -0.01749 10 O 0.00105 -0.00970 -0.00065 11 O -0.00210 -0.00926 -0.00048 12 O -0.00063 0.01973 -0.00289 13 O -0.00156 0.00193 0.00029 14 O 0.00001 0.01640 -0.34406 15 O -0.00014 0.01115 0.44002 16 O -0.48794 0.02926 -0.67934 17 O 0.48799 0.02916 -0.67935 18 O -0.00034 -0.07230 -0.02170 19 O 0.00407 -0.05197 0.51320 20 O -0.03820 -0.00475 -0.03178 21 O 0.03823 -0.00462 -0.03099 22 O 0.00143 -0.01928 -0.01241 23 O -0.00222 0.00730 -0.00935 24 O -0.00492 -0.00013 -0.00533 25 O 0.00183 -0.00103 -0.00396 26 O -0.00251 0.00035 0.00588 27 O 0.00556 -0.02340 -0.01956 28 O -0.01234 -0.02210 -0.01896 29 O 0.00004 -0.00041 -0.28055 30 O -0.00006 -0.00494 0.56478 31 O -0.49111 -0.01503 -0.68260 32 O 0.49092 -0.01503 -0.68267 33 O -0.00070 0.02917 -0.05010 34 O 0.00412 0.05988 0.44844 35 O 0.00072 -0.00701 -0.05799 36 O -0.00051 -0.00700 -0.05714 37 O -0.00048 0.00805 0.00616 38 O -0.00246 0.01676 -0.01710 39 O -0.00295 -0.00195 -0.00588 40 O -0.00024 -0.00148 -0.00706 41 O -0.00494 -0.02374 0.00244 42 O -0.00238 0.00182 0.01238 43 O -0.00161 0.00518 0.01129 44 O -0.00005 -0.04592 1.43674 45 O 0.00001 0.04033 1.42677 46 O -0.00010 0.00953 1.39366 47 Ru 0.00010 0.01270 1.65729 48 Ru 0.00033 0.02546 -2.37241 49 Ru 0.00005 0.01198 0.09043 50 Ru -0.00086 0.03835 -0.27941 51 Ru -0.00019 -0.00594 0.00080 52 Ru 0.00019 -0.00048 -0.01205 53 Ru 0.00226 0.00136 -0.03727 54 Ru -0.00059 -0.00394 -0.00532 55 Ru 0.00012 -0.00849 1.69733 56 Ru 0.00003 -0.09404 -2.44099 57 Ru 0.00039 -0.07198 0.30684 58 Ru -0.00153 -0.08421 -0.34773 59 Ru -0.00065 0.00920 0.00724 60 Ru -0.00064 -0.00301 -0.01065 61 Ru -0.00037 0.00394 0.00490 62 Ru -0.00211 0.02444 -0.00133 63 Ru 0.00002 -0.01062 1.60991 64 Ru 0.00038 0.05847 -2.47378 65 Ru 0.00001 0.05880 0.20766 66 Ru -0.00087 0.03288 -0.31580 67 Ru -0.00103 -0.01380 0.00511 68 Ru -0.00066 0.00529 0.02086 69 Ru -0.00086 -0.02194 -0.01206 70 O 0.00483 0.00916 0.07054 71 Ni -0.00002 0.00359 0.00419 72 O -0.00391 -0.00285 0.00190 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197873 0.021797 20.180692 ( 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 -0.000151 0.033312 23.419286 ( 0.0000, 0.0000, 0.0000) 9 O 3.203570 -0.007060 22.769770 ( 0.0000, 0.0000, 0.0000) 10 O 1.249788 1.540557 21.423535 ( 0.0000, 0.0000, 0.0000) 11 O 5.147444 1.541112 21.423153 ( 0.0000, 0.0000, 0.0000) 12 O 0.001133 0.002498 25.779818 ( 0.0000, 0.0000, 0.0000) 13 O 4.403467 1.577778 24.715995 ( 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 3.197622 3.060420 20.158417 ( 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 0.000098 3.078154 23.399173 ( 0.0000, 0.0000, 0.0000) 23 O 3.199186 3.098456 22.599302 ( 0.0000, 0.0000, 0.0000) 24 O 1.235947 4.659669 21.413428 ( 0.0000, 0.0000, 0.0000) 25 O 5.159487 4.659371 21.412894 ( 0.0000, 0.0000, 0.0000) 26 O 0.003154 3.139179 25.839000 ( 0.0000, 0.0000, 0.0000) 27 O 4.431424 4.648334 24.693803 ( 0.0000, 0.0000, 0.0000) 28 O 1.961203 4.650599 24.690180 ( 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 3.197568 6.247791 20.128437 ( 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 -0.001165 6.251016 23.384723 ( 0.0000, 0.0000, 0.0000) 38 O 3.199595 6.238622 22.582191 ( 0.0000, 0.0000, 0.0000) 39 O 1.238674 7.785045 21.422905 ( 0.0000, 0.0000, 0.0000) 40 O 5.157634 7.785026 21.421533 ( 0.0000, 0.0000, 0.0000) 41 O -0.000283 6.206623 26.020664 ( 0.0000, 0.0000, 0.0000) 42 O 4.414404 7.741991 24.735192 ( 0.0000, 0.0000, 0.0000) 43 O 1.976245 7.742970 24.727905 ( 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 0.000678 -0.004446 21.438295 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198732 1.517898 21.439742 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197191 -0.057797 24.930363 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000163 1.565460 24.734753 ( 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 0.000770 3.105829 21.442867 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198294 4.669000 21.403806 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199266 3.135292 24.500137 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001586 4.776339 24.797670 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000684 6.218891 21.423104 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199141 7.798868 21.473886 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000773 7.717947 24.713878 ( 0.0000, 0.0000, 0.0000) 70 O 3.186432 0.031212 26.650343 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198507 6.207109 24.522086 ( 0.0000, 0.0000, 1.1000) 72 O 1.987031 1.576904 24.714695 ( 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 magmom iter: 1 18:53:22 -1.62 +inf -520.330281 4 1 -0.6864 iter: 2 18:54:16 -2.49 -2.31 -520.105065 3 1 -1.2718 iter: 3 18:55:10 -2.85 -2.42 -520.856990 3 1 -0.0976 iter: 4 18:56:04 -3.23 -2.09 -519.939724 3 1 -1.1417 iter: 5 18:56:59 -3.73 -2.65 -519.891444 3 1 -1.0641 iter: 6 18:57:53 -3.90 -2.81 -519.878385 3 1 -1.0280 iter: 7 18:58:48 -4.09 -2.90 -519.910321 3 1 -1.2846 iter: 8 18:59:42 -4.25 -2.73 -519.874389 3 1 -0.9721 iter: 9 19:00:37 -4.29 -2.88 -519.867688 2 1 -1.0227 iter: 10 19:01:31 -4.26 -2.98 -519.865607 2 1 -1.0756 iter: 11 19:02:25 -4.31 -3.04 -519.884457 2 1 -1.1545 iter: 12 19:03:20 -4.58 -2.88 -519.862271 3 1 -1.1018 iter: 13 19:04:14 -4.55 -3.13 -519.862021 3 1 -1.1643 iter: 14 19:05:08 -4.27 -3.23 -519.861091 2 1 -1.1855 iter: 15 19:06:03 -4.33 -3.33 -519.865852 2 1 -1.2434 iter: 16 19:06:57 -4.90 -3.21 -519.860436 2 1 -1.1805 iter: 17 19:07:51 -4.96 -3.35 -519.862354 2 1 -1.2476 iter: 18 19:08:45 -5.04 -3.43 -519.862818 2 1 -1.2650 iter: 19 19:09:40 -5.07 -3.47 -519.862117 2 1 -1.1568 iter: 20 19:10:34 -5.37 -3.38 -519.860758 2 1 -1.1413 iter: 21 19:11:28 -5.86 -3.47 -519.861990 2 1 -1.1480 iter: 22 19:12:23 -5.69 -3.43 -519.860006 2 1 -1.1150 iter: 23 19:13:17 -5.88 -3.55 -519.860263 2 1 -1.1240 iter: 24 19:14:12 -5.90 -3.59 -519.859663 2 1 -1.1074 iter: 25 19:15:06 -5.49 -3.63 -519.866498 2 1 -1.2342 iter: 26 19:16:00 -5.25 -3.32 -519.861352 2 1 -1.1743 iter: 27 19:16:55 -5.50 -3.75 -519.862605 2 1 -1.2255 iter: 28 19:17:49 -5.11 -3.74 -519.858592 2 1 -1.0118 iter: 29 19:18:44 -5.56 -3.80 -519.858315 2 1 -0.9546 iter: 30 19:19:38 -5.77 -3.47 -519.858804 2 1 -1.0008 iter: 31 19:20:32 -6.05 -3.82 -519.858865 2 1 -1.0023 iter: 32 19:21:27 -6.11 -3.89 -519.858511 2 1 -1.0036 iter: 33 19:22:21 -6.40 -4.07 -519.859097 2 1 -1.0171 Converged after 33 iterations. Dipole moment: (-60.474639, -51.394103, -0.245097) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.001039) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004769) 1 O ( 0.000000, 0.000000, -0.014597) 2 O ( 0.000000, 0.000000, 0.005143) 3 O ( 0.000000, 0.000000, 0.005133) 4 O ( 0.000000, 0.000000, 0.010226) 5 O ( 0.000000, 0.000000, -0.002656) 6 O ( 0.000000, 0.000000, -0.001535) 7 O ( 0.000000, 0.000000, -0.001541) 8 O ( 0.000000, 0.000000, 0.000801) 9 O ( 0.000000, 0.000000, 0.007955) 10 O ( 0.000000, 0.000000, 0.003826) 11 O ( 0.000000, 0.000000, 0.003824) 12 O ( 0.000000, 0.000000, -0.053713) 13 O ( 0.000000, 0.000000, 0.006426) 14 O ( 0.000000, 0.000000, 0.006168) 15 O ( 0.000000, 0.000000, -0.013452) 16 O ( 0.000000, 0.000000, 0.015682) 17 O ( 0.000000, 0.000000, 0.015709) 18 O ( 0.000000, 0.000000, 0.004617) 19 O ( 0.000000, 0.000000, -0.000020) 20 O ( 0.000000, 0.000000, 0.001911) 21 O ( 0.000000, 0.000000, 0.001907) 22 O ( 0.000000, 0.000000, -0.013630) 23 O ( 0.000000, 0.000000, -0.000288) 24 O ( 0.000000, 0.000000, -0.000610) 25 O ( 0.000000, 0.000000, -0.000570) 26 O ( 0.000000, 0.000000, 0.000096) 27 O ( 0.000000, 0.000000, 0.005756) 28 O ( 0.000000, 0.000000, 0.005463) 29 O ( 0.000000, 0.000000, 0.007906) 30 O ( 0.000000, 0.000000, -0.020852) 31 O ( 0.000000, 0.000000, 0.016433) 32 O ( 0.000000, 0.000000, 0.016438) 33 O ( 0.000000, 0.000000, 0.006921) 34 O ( 0.000000, 0.000000, -0.003894) 35 O ( 0.000000, 0.000000, 0.001922) 36 O ( 0.000000, 0.000000, 0.001908) 37 O ( 0.000000, 0.000000, 0.030927) 38 O ( 0.000000, 0.000000, -0.066411) 39 O ( 0.000000, 0.000000, 0.000639) 40 O ( 0.000000, 0.000000, 0.000657) 41 O ( 0.000000, 0.000000, 0.081659) 42 O ( 0.000000, 0.000000, -0.025296) 43 O ( 0.000000, 0.000000, -0.024375) 44 O ( 0.000000, 0.000000, -0.046968) 45 O ( 0.000000, 0.000000, -0.051970) 46 O ( 0.000000, 0.000000, -0.166930) 47 Ru ( 0.000000, 0.000000, 0.045408) 48 Ru ( 0.000000, 0.000000, 0.363878) 49 Ru ( 0.000000, 0.000000, 0.032645) 50 Ru ( 0.000000, 0.000000, -0.055711) 51 Ru ( 0.000000, 0.000000, 0.077571) 52 Ru ( 0.000000, 0.000000, 0.007860) 53 Ru ( 0.000000, 0.000000, 0.011969) 54 Ru ( 0.000000, 0.000000, -0.545661) 55 Ru ( 0.000000, 0.000000, 0.065655) 56 Ru ( 0.000000, 0.000000, -0.735114) 57 Ru ( 0.000000, 0.000000, 0.048240) 58 Ru ( 0.000000, 0.000000, -0.020759) 59 Ru ( 0.000000, 0.000000, 0.154622) 60 Ru ( 0.000000, 0.000000, -0.077082) 61 Ru ( 0.000000, 0.000000, 0.341357) 62 Ru ( 0.000000, 0.000000, 0.494982) 63 Ru ( 0.000000, 0.000000, 0.402348) 64 Ru ( 0.000000, 0.000000, -0.696329) 65 Ru ( 0.000000, 0.000000, 0.105389) 66 Ru ( 0.000000, 0.000000, 0.000441) 67 Ru ( 0.000000, 0.000000, -0.119926) 68 Ru ( 0.000000, 0.000000, 0.093196) 69 Ru ( 0.000000, 0.000000, 0.373502) 70 O ( 0.000000, 0.000000, 0.027067) 71 Ni ( 0.000000, 0.000000, -1.076060) 72 O ( 0.000000, 0.000000, 0.005824) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +384.296950 Potential: -544.934892 External: +0.000000 XC: -382.065135 Entropy (-ST): -0.410654 Local: +23.049307 -------------------------- Free energy: -520.064424 Extrapolated: -519.859097 Dipole-layer corrected work functions: 5.657694, 6.401299 eV Spin contamination: 3.307040 electrons Fermi level: -6.02950 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10689 0.27487 -6.11083 0.27857 0 338 -6.00072 0.11999 -6.07332 0.23536 0 339 -5.99565 0.11232 -6.05367 0.20618 0 340 -5.96593 0.07301 -5.98974 0.10369 1 337 -6.05514 0.20850 -6.11355 0.28101 1 338 -6.03762 0.18018 -6.05794 0.21283 1 339 -5.99597 0.11279 -6.02189 0.15402 1 340 -5.91517 0.03075 -6.00479 0.12631 No gap Forces in eV/Ang: 0 O 0.00013 -0.02808 -0.30811 1 O 0.00005 0.02343 0.41858 2 O -0.49720 -0.00993 -0.68785 3 O 0.49718 -0.00996 -0.68788 4 O 0.00194 -0.42460 -0.41964 5 O 0.00221 0.01045 0.47817 6 O -0.00632 -0.01751 -0.12729 7 O 0.00654 -0.01803 -0.12676 8 O -0.01261 -0.11385 -0.23302 9 O -0.02035 0.05881 0.01293 10 O -0.14942 0.05944 0.03502 11 O 0.14684 0.05673 0.02886 12 O -0.01897 -0.25294 0.07322 13 O 0.15773 -0.04471 -0.06616 14 O -0.00004 0.02054 -0.33831 15 O -0.00017 -0.01909 0.42358 16 O -0.49725 0.03042 -0.68610 17 O 0.49721 0.03038 -0.68606 18 O -0.00038 0.55307 -0.04622 19 O 0.00302 -0.05586 0.50920 20 O -0.02880 -0.03485 -0.02348 21 O 0.02883 -0.03475 -0.02333 22 O -0.00531 0.00935 0.07944 23 O -0.00794 0.20319 0.80473 24 O 0.11998 -0.01532 0.02758 25 O -0.09178 -0.01401 0.02651 26 O -0.01216 -0.02645 -0.27415 27 O 0.20199 0.17585 -0.01355 28 O -0.11025 0.14350 -0.02690 29 O -0.00005 0.00481 -0.28346 30 O 0.00013 -0.00688 0.62124 31 O -0.49649 -0.01620 -0.68673 32 O 0.49621 -0.01630 -0.68681 33 O 0.00092 -0.25213 0.82513 34 O 0.00344 0.04997 0.45230 35 O -0.00248 0.04942 -0.06929 36 O 0.00257 0.04946 -0.06909 37 O 0.00078 -0.11073 -0.25450 38 O -0.01020 -0.34596 0.04071 39 O 0.11484 -0.05796 0.07952 40 O -0.09199 -0.06230 0.08123 41 O -0.00368 0.16513 0.15951 42 O 0.12190 -0.03898 -0.04862 43 O -0.04694 -0.03364 -0.03960 44 O -0.00015 -0.09017 1.52337 45 O -0.00023 0.08365 1.49894 46 O -0.00009 0.00792 1.39738 47 Ru 0.00013 -0.00313 1.66393 48 Ru 0.00038 0.03639 -2.29228 49 Ru -0.00090 0.04732 0.32784 50 Ru -0.00079 0.06434 -0.25855 51 Ru -0.00062 0.24647 0.05310 52 Ru 0.00443 -0.38754 0.13231 53 Ru -0.06113 0.04176 1.06988 54 Ru -0.00687 0.53160 0.08310 55 Ru 0.00010 0.00467 1.70157 56 Ru 0.00025 -0.05552 -2.53302 57 Ru 0.00033 -0.12367 0.28943 58 Ru -0.00096 -0.07686 -0.36092 59 Ru -0.00881 -0.23625 0.01600 60 Ru -0.00567 0.26487 -0.73444 61 Ru -0.08921 -0.15937 -0.21709 62 Ru -0.02605 -0.62487 0.02228 63 Ru 0.00011 -0.00874 1.61561 64 Ru 0.00047 0.01309 -2.53838 65 Ru -0.00062 0.07926 0.02415 66 Ru -0.00106 0.00877 -0.31747 67 Ru -0.01282 0.07708 -0.13158 68 Ru -0.01294 0.37013 -0.55892 69 Ru -0.00151 0.33805 0.24756 70 O 0.01754 -0.02716 -0.94597 71 Ni -0.03236 -0.04661 0.09170 72 O -0.05013 -0.00818 -0.10050 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198043 -0.000763 20.155148 ( 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 -0.000654 0.031402 23.407760 ( 0.0000, 0.0000, 0.0000) 9 O 3.202213 -0.001924 22.770427 ( 0.0000, 0.0000, 0.0000) 10 O 1.246278 1.546171 21.425979 ( 0.0000, 0.0000, 0.0000) 11 O 5.150687 1.546539 21.425234 ( 0.0000, 0.0000, 0.0000) 12 O 0.000597 -0.005423 25.781542 ( 0.0000, 0.0000, 0.0000) 13 O 4.410116 1.574194 24.711715 ( 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 3.197875 3.097566 20.158573 ( 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 -0.000431 3.080930 23.405296 ( 0.0000, 0.0000, 0.0000) 23 O 3.199378 3.105314 22.629382 ( 0.0000, 0.0000, 0.0000) 24 O 1.239439 4.659955 21.415359 ( 0.0000, 0.0000, 0.0000) 25 O 5.157793 4.660122 21.413862 ( 0.0000, 0.0000, 0.0000) 26 O 0.004214 3.137154 25.830991 ( 0.0000, 0.0000, 0.0000) 27 O 4.434804 4.655421 24.697990 ( 0.0000, 0.0000, 0.0000) 28 O 1.961579 4.656691 24.694498 ( 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 3.197943 6.236225 20.161808 ( 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 -0.000443 6.246024 23.378557 ( 0.0000, 0.0000, 0.0000) 38 O 3.199774 6.228944 22.577122 ( 0.0000, 0.0000, 0.0000) 39 O 1.241367 7.785536 21.425162 ( 0.0000, 0.0000, 0.0000) 40 O 5.155990 7.785197 21.424858 ( 0.0000, 0.0000, 0.0000) 41 O 0.001670 6.215790 26.018206 ( 0.0000, 0.0000, 0.0000) 42 O 4.417407 7.742089 24.729088 ( 0.0000, 0.0000, 0.0000) 43 O 1.976244 7.741978 24.721578 ( 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 0.000745 0.002631 21.442955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198703 1.507961 21.446086 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196676 -0.059537 24.936902 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000546 1.574857 24.736174 ( 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 0.000718 3.102435 21.443011 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198680 4.675932 21.391312 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198256 3.132904 24.503997 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001070 4.760067 24.793042 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000934 6.222391 21.421251 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198863 7.810120 21.454911 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000296 7.725673 24.725076 ( 0.0000, 0.0000, 0.0000) 70 O 3.184197 0.027748 26.630925 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197969 6.204748 24.528102 ( 0.0000, 0.0000, 1.1000) 72 O 1.985177 1.575591 24.707860 ( 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 magmom iter: 1 19:24:39 -1.63 +inf -527.525057 3 1 -0.2539 iter: 2 19:25:32 -1.38 -1.68 -591.359283 35 1 +0.0283 iter: 3 19:26:25 -1.73 -1.26 -520.187432 30 1 -0.6799 iter: 4 19:27:17 -2.40 -2.38 -520.023153 4 1 -0.6330 iter: 5 19:28:10 -2.91 -2.57 -519.971685 3 1 -0.7170 iter: 6 19:29:03 -3.37 -2.68 -519.950317 3 1 -0.9860 iter: 7 19:29:55 -3.86 -2.78 -519.930104 3 1 -0.7925 iter: 8 19:30:48 -4.36 -2.85 -519.931328 2 1 -0.9046 iter: 9 19:31:41 -4.25 -2.87 -519.922771 2 1 -0.8538 iter: 10 19:32:33 -4.05 -2.97 -519.928609 2 1 -0.9102 iter: 11 19:33:26 -4.18 -3.06 -519.937144 3 1 -0.9234 iter: 12 19:34:19 -4.26 -3.07 -519.955405 2 1 -1.0533 iter: 13 19:35:11 -4.75 -3.00 -519.938078 3 1 -0.9661 iter: 14 19:36:04 -4.90 -3.17 -519.936486 3 1 -0.9466 iter: 15 19:36:56 -5.13 -3.11 -519.942514 3 1 -1.0770 iter: 16 19:37:49 -4.87 -3.15 -519.936044 3 1 -0.9848 iter: 17 19:38:42 -4.88 -3.30 -519.935383 2 1 -0.9066 iter: 18 19:39:34 -4.82 -3.32 -519.939028 2 1 -1.0797 iter: 19 19:40:27 -4.81 -3.40 -519.940947 2 1 -1.0832 iter: 20 19:41:20 -4.69 -3.40 -519.952728 2 1 -1.2519 iter: 21 19:42:12 -4.61 -3.25 -519.940242 2 1 -1.0590 iter: 22 19:43:05 -5.11 -3.40 -519.938524 2 1 -0.9974 iter: 23 19:43:57 -5.31 -3.50 -519.941356 2 1 -0.9450 iter: 24 19:44:50 -5.28 -3.46 -519.945203 2 1 -0.9287 iter: 25 19:45:43 -5.35 -3.38 -519.941321 2 1 -1.0103 iter: 26 19:46:36 -5.14 -3.42 -519.945017 2 1 -0.9510 iter: 27 19:47:28 -4.85 -3.41 -519.947080 2 1 -0.8404 iter: 28 19:48:21 -5.09 -3.26 -519.952268 2 1 -0.8626 iter: 29 19:49:13 -5.57 -3.30 -519.953393 2 1 -0.8522 iter: 30 19:50:06 -4.86 -3.27 -519.946294 2 1 -1.0019 iter: 31 19:50:58 -4.92 -3.58 -519.947979 3 1 -0.9359 iter: 32 19:51:51 -5.32 -3.19 -519.945646 3 1 -0.9632 iter: 33 19:52:44 -5.59 -3.78 -519.946660 2 1 -0.9547 iter: 34 19:53:36 -5.18 -3.74 -519.949706 2 1 -0.9471 iter: 35 19:54:29 -5.62 -3.57 -519.949114 1 1 -0.9645 iter: 36 19:55:21 -5.01 -3.60 -519.952586 2 1 -0.9489 iter: 37 19:56:14 -5.57 -3.43 -519.951441 2 1 -0.9683 iter: 38 19:57:07 -5.09 -3.44 -519.957025 2 1 -0.9563 iter: 39 19:57:59 -4.82 -3.23 -519.949859 3 1 -0.9407 iter: 40 19:58:52 -5.04 -3.38 -519.948776 2 1 -0.9329 iter: 41 19:59:44 -5.88 -3.57 -519.949738 2 1 -0.9213 iter: 42 20:00:37 -5.00 -3.55 -519.958021 2 1 -0.8989 iter: 43 20:01:29 -4.92 -3.27 -519.956276 2 1 -0.9934 iter: 44 20:02:22 -4.52 -3.26 -519.956871 2 1 -0.8321 iter: 45 20:03:15 -4.28 -3.27 -519.968790 3 1 -0.5457 iter: 46 20:04:07 -4.67 -2.90 -519.960365 2 1 -0.7958 iter: 47 20:05:00 -4.93 -3.22 -519.956892 2 1 -0.7069 iter: 48 20:05:52 -5.18 -3.23 -519.958120 2 1 -0.6640 iter: 49 20:06:45 -5.20 -3.26 -519.958626 3 1 -0.6143 iter: 50 20:07:38 -4.98 -3.06 -519.958015 2 1 -0.6466 iter: 51 20:08:30 -5.17 -3.28 -519.954504 2 1 -0.5939 iter: 52 20:09:23 -5.09 -3.46 -519.955750 2 1 -0.5621 iter: 53 20:10:15 -5.45 -3.50 -519.954007 2 1 -0.5888 iter: 54 20:11:08 -5.78 -3.60 -519.953340 2 1 -0.5657 iter: 55 20:12:00 -5.78 -3.69 -519.956270 2 1 -0.5531 iter: 56 20:12:53 -5.83 -3.50 -519.953939 2 1 -0.5229 iter: 57 20:13:46 -5.79 -3.74 -519.954801 2 1 -0.4584 iter: 58 20:14:38 -5.07 -3.72 -519.953968 2 1 -0.7625 iter: 59 20:15:31 -5.61 -3.58 -519.952298 2 1 -0.6731 iter: 60 20:16:23 -5.80 -3.42 -519.953463 2 1 -0.7502 iter: 61 20:17:16 -6.05 -3.66 -519.952039 2 1 -0.7071 iter: 62 20:18:08 -5.94 -3.80 -519.952167 2 1 -0.6923 iter: 63 20:19:01 -6.18 -3.86 -519.952160 2 1 -0.6629 iter: 64 20:19:54 -6.01 -3.91 -519.952785 2 1 -0.7003 iter: 65 20:20:46 -5.68 -3.77 -519.952115 2 1 -0.6022 iter: 66 20:21:39 -5.73 -3.88 -519.953855 2 1 -0.6621 iter: 67 20:22:34 -5.78 -3.71 -519.952935 2 1 -0.5638 iter: 68 20:23:34 -5.92 -4.09 -519.953729 2 1 -0.5729 iter: 69 20:24:34 -5.08 -3.93 -519.952995 3 1 -0.5151 iter: 70 20:25:34 -5.40 -3.65 -519.953463 2 1 -0.4853 iter: 71 20:26:35 -5.68 -3.62 -519.953601 2 1 -0.4795 iter: 72 20:27:35 -5.31 -3.62 -519.956710 2 1 -0.5100 iter: 73 20:28:35 -5.26 -3.38 -519.954167 2 1 -0.3955 iter: 74 20:29:36 -5.58 -3.67 -519.953573 3 1 -0.3826 iter: 75 20:30:37 -5.37 -3.71 -519.954840 2 1 -0.3598 iter: 76 20:31:37 -6.07 -3.75 -519.954449 2 1 -0.3703 iter: 77 20:32:37 -5.99 -3.80 -519.953674 2 1 -0.3895 iter: 78 20:33:37 -5.75 -3.84 -519.955119 2 1 -0.4396 iter: 79 20:34:38 -5.84 -3.68 -519.954202 2 1 -0.3538 iter: 80 20:35:38 -6.03 -3.90 -519.954904 2 1 -0.3410 iter: 81 20:36:39 -5.18 -3.89 -519.953203 3 1 -0.4008 iter: 82 20:37:40 -5.86 -3.66 -519.954387 2 1 -0.4366 iter: 83 20:38:41 -5.94 -3.61 -519.953480 2 1 -0.4034 iter: 84 20:39:42 -5.91 -3.61 -519.952876 2 1 -0.3973 iter: 85 20:40:43 -6.22 -3.66 -519.952650 2 1 -0.3924 iter: 86 20:41:44 -5.75 -3.70 -519.956578 2 1 -0.4502 iter: 87 20:42:45 -5.89 -3.43 -519.952552 2 1 -0.3789 iter: 88 20:43:45 -6.29 -3.77 -519.952952 2 1 -0.3653 iter: 89 20:44:46 -6.22 -3.88 -519.952558 2 1 -0.4176 iter: 90 20:45:47 -5.96 -3.91 -519.952248 2 1 -0.4390 iter: 91 20:46:48 -6.12 -3.68 -519.953095 2 1 -0.4653 iter: 92 20:47:48 -6.37 -3.89 -519.952309 2 1 -0.4361 iter: 93 20:48:49 -6.47 -3.89 -519.952864 2 1 -0.4293 iter: 94 20:49:49 -6.36 -4.04 -519.952297 2 1 -0.4619 Converged after 94 iterations. Dipole moment: (-60.647466, -49.271733, -0.214974) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.446696) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005111) 1 O ( 0.000000, 0.000000, -0.012551) 2 O ( 0.000000, 0.000000, 0.005243) 3 O ( 0.000000, 0.000000, 0.005232) 4 O ( 0.000000, 0.000000, 0.016395) 5 O ( 0.000000, 0.000000, -0.002526) 6 O ( 0.000000, 0.000000, -0.001158) 7 O ( 0.000000, 0.000000, -0.001143) 8 O ( 0.000000, 0.000000, 0.000105) 9 O ( 0.000000, 0.000000, 0.013415) 10 O ( 0.000000, 0.000000, 0.004051) 11 O ( 0.000000, 0.000000, 0.004056) 12 O ( 0.000000, 0.000000, -0.030867) 13 O ( 0.000000, 0.000000, 0.003570) 14 O ( 0.000000, 0.000000, 0.005510) 15 O ( 0.000000, 0.000000, -0.011192) 16 O ( 0.000000, 0.000000, 0.016469) 17 O ( 0.000000, 0.000000, 0.016484) 18 O ( 0.000000, 0.000000, 0.005362) 19 O ( 0.000000, 0.000000, 0.000467) 20 O ( 0.000000, 0.000000, 0.002465) 21 O ( 0.000000, 0.000000, 0.002471) 22 O ( 0.000000, 0.000000, -0.016182) 23 O ( 0.000000, 0.000000, 0.001611) 24 O ( 0.000000, 0.000000, -0.000255) 25 O ( 0.000000, 0.000000, -0.000227) 26 O ( 0.000000, 0.000000, -0.000555) 27 O ( 0.000000, 0.000000, 0.000297) 28 O ( 0.000000, 0.000000, 0.000097) 29 O ( 0.000000, 0.000000, 0.008705) 30 O ( 0.000000, 0.000000, -0.014667) 31 O ( 0.000000, 0.000000, 0.017871) 32 O ( 0.000000, 0.000000, 0.017870) 33 O ( 0.000000, 0.000000, 0.006319) 34 O ( 0.000000, 0.000000, -0.003923) 35 O ( 0.000000, 0.000000, 0.001988) 36 O ( 0.000000, 0.000000, 0.001991) 37 O ( 0.000000, 0.000000, 0.033792) 38 O ( 0.000000, 0.000000, -0.058291) 39 O ( 0.000000, 0.000000, 0.000643) 40 O ( 0.000000, 0.000000, 0.000649) 41 O ( 0.000000, 0.000000, 0.109877) 42 O ( 0.000000, 0.000000, -0.021924) 43 O ( 0.000000, 0.000000, -0.021627) 44 O ( 0.000000, 0.000000, -0.020396) 45 O ( 0.000000, 0.000000, -0.034159) 46 O ( 0.000000, 0.000000, -0.157838) 47 Ru ( 0.000000, 0.000000, 0.047975) 48 Ru ( 0.000000, 0.000000, 0.444016) 49 Ru ( 0.000000, 0.000000, 0.026327) 50 Ru ( 0.000000, 0.000000, -0.053938) 51 Ru ( 0.000000, 0.000000, 0.067957) 52 Ru ( 0.000000, 0.000000, 0.035256) 53 Ru ( 0.000000, 0.000000, 0.001436) 54 Ru ( 0.000000, 0.000000, -0.583859) 55 Ru ( 0.000000, 0.000000, 0.058269) 56 Ru ( 0.000000, 0.000000, -0.728945) 57 Ru ( 0.000000, 0.000000, 0.056724) 58 Ru ( 0.000000, 0.000000, -0.017627) 59 Ru ( 0.000000, 0.000000, 0.157532) 60 Ru ( 0.000000, 0.000000, -0.063674) 61 Ru ( 0.000000, 0.000000, 0.284657) 62 Ru ( 0.000000, 0.000000, 0.559567) 63 Ru ( 0.000000, 0.000000, 0.426922) 64 Ru ( 0.000000, 0.000000, -0.610842) 65 Ru ( 0.000000, 0.000000, 0.102865) 66 Ru ( 0.000000, 0.000000, 0.001035) 67 Ru ( 0.000000, 0.000000, -0.133233) 68 Ru ( 0.000000, 0.000000, 0.174639) 69 Ru ( 0.000000, 0.000000, 0.490989) 70 O ( 0.000000, 0.000000, 0.016676) 71 Ni ( 0.000000, 0.000000, -1.083353) 72 O ( 0.000000, 0.000000, 0.003558) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.349397 Potential: -545.770448 External: +0.000000 XC: -382.351239 Entropy (-ST): -0.416797 Local: +23.028391 -------------------------- Free energy: -520.160696 Extrapolated: -519.952297 Dipole-layer corrected work functions: 5.662804, 6.315017 eV Spin contamination: 3.697722 electrons Fermi level: -5.98891 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07257 0.28066 -6.05740 0.26578 0 338 -5.99023 0.16887 -6.01371 0.20717 0 339 -5.98013 0.15207 -6.00972 0.20086 0 340 -5.92904 0.07732 -5.94215 0.09396 1 337 -6.02755 0.22804 -6.06089 0.26946 1 338 -6.01026 0.20172 -5.99425 0.17555 1 339 -5.96674 0.13032 -5.97375 0.14158 1 340 -5.88015 0.03400 -5.95669 0.11475 No gap Forces in eV/Ang: 0 O 0.00020 -0.01557 -0.30470 1 O -0.00005 -0.00639 0.45683 2 O -0.52645 -0.00964 -0.68512 3 O 0.52639 -0.00968 -0.68515 4 O -0.00029 -0.00691 0.03281 5 O 0.00233 0.02350 0.50683 6 O 0.00394 0.01262 -0.09641 7 O -0.00381 0.01240 -0.09533 8 O -0.00116 -0.01103 -0.01123 9 O 0.00072 -0.01431 -0.00735 10 O -0.00386 -0.00689 0.00624 11 O 0.00369 -0.00631 0.00595 12 O -0.00192 -0.00171 0.02330 13 O 0.00178 0.00242 -0.00118 14 O 0.00001 0.01846 -0.33992 15 O -0.00014 0.02036 0.46025 16 O -0.49271 0.02608 -0.68204 17 O 0.49275 0.02598 -0.68205 18 O -0.00028 -0.03512 -0.00317 19 O 0.00387 -0.05203 0.51465 20 O -0.03683 -0.00677 -0.02813 21 O 0.03687 -0.00665 -0.02746 22 O 0.00081 -0.00220 -0.00457 23 O -0.00278 0.02009 0.01194 24 O 0.00079 0.00001 -0.00107 25 O -0.00207 -0.00063 0.00016 26 O -0.00325 -0.00859 -0.00139 27 O 0.01639 -0.00825 -0.01365 28 O -0.01940 -0.00874 -0.01432 29 O 0.00002 -0.00070 -0.27719 30 O -0.00008 -0.00657 0.58007 31 O -0.47415 -0.01212 -0.67969 32 O 0.47395 -0.01213 -0.67975 33 O -0.00077 0.01214 0.01289 34 O 0.00388 0.05816 0.44900 35 O -0.00134 -0.00323 -0.06276 36 O 0.00154 -0.00322 -0.06194 37 O -0.00080 0.00685 0.00204 38 O -0.00309 -0.00216 -0.00458 39 O 0.00162 -0.00529 0.00290 40 O -0.00315 -0.00526 0.00156 41 O -0.00408 -0.00042 0.03065 42 O -0.00204 -0.00239 0.01694 43 O 0.00129 0.00125 0.01671 44 O -0.00006 -0.05463 1.49581 45 O -0.00001 0.07863 1.44460 46 O -0.00010 -0.02260 1.42861 47 Ru 0.00009 0.00636 1.65253 48 Ru 0.00032 0.03992 -2.30764 49 Ru -0.00003 0.01607 0.09891 50 Ru -0.00085 0.03874 -0.27893 51 Ru -0.00067 0.01460 -0.00340 52 Ru 0.00006 -0.02521 0.00616 53 Ru -0.00068 -0.00430 0.04894 54 Ru -0.00170 0.02812 0.01338 55 Ru 0.00012 -0.01066 1.70047 56 Ru 0.00006 -0.10631 -2.46414 57 Ru 0.00037 -0.07767 0.30436 58 Ru -0.00148 -0.08195 -0.35206 59 Ru -0.00096 -0.01073 -0.00164 60 Ru -0.00106 0.01723 -0.04248 61 Ru -0.00354 -0.00330 0.00112 62 Ru -0.00363 -0.06379 0.00315 63 Ru 0.00002 -0.00270 1.60450 64 Ru 0.00039 0.05940 -2.42372 65 Ru -0.00003 0.05675 0.19150 66 Ru -0.00088 0.03037 -0.32130 67 Ru -0.00158 -0.00677 -0.00866 68 Ru -0.00134 0.01894 -0.01131 69 Ru -0.00091 0.03290 0.04169 70 O 0.00771 0.00477 -0.01182 71 Ni -0.00126 -0.00004 -0.00796 72 O -0.00162 -0.00052 -0.00103 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru OO O O O Ru Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198043 -0.000868 20.155758 ( 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 -0.000670 0.031197 23.407467 ( 0.0000, 0.0000, 0.0000) 9 O 3.202226 -0.002045 22.770235 ( 0.0000, 0.0000, 0.0000) 10 O 1.246217 1.546095 21.426044 ( 0.0000, 0.0000, 0.0000) 11 O 5.150747 1.546473 21.425295 ( 0.0000, 0.0000, 0.0000) 12 O 0.000569 -0.005474 25.781774 ( 0.0000, 0.0000, 0.0000) 13 O 4.410153 1.574268 24.711731 ( 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 3.197874 3.097082 20.158521 ( 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 -0.000426 3.081078 23.405250 ( 0.0000, 0.0000, 0.0000) 23 O 3.199346 3.105574 22.629785 ( 0.0000, 0.0000, 0.0000) 24 O 1.239507 4.659954 21.415368 ( 0.0000, 0.0000, 0.0000) 25 O 5.157719 4.660116 21.413889 ( 0.0000, 0.0000, 0.0000) 26 O 0.004166 3.136973 25.830912 ( 0.0000, 0.0000, 0.0000) 27 O 4.434967 4.655483 24.697911 ( 0.0000, 0.0000, 0.0000) 28 O 1.961433 4.656716 24.694389 ( 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 3.197931 6.236344 20.162136 ( 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 -0.000460 6.246077 23.378598 ( 0.0000, 0.0000, 0.0000) 38 O 3.199743 6.228842 22.577547 ( 0.0000, 0.0000, 0.0000) 39 O 1.241444 7.785421 21.425191 ( 0.0000, 0.0000, 0.0000) 40 O 5.155908 7.785079 21.424859 ( 0.0000, 0.0000, 0.0000) 41 O 0.001619 6.215863 26.018160 ( 0.0000, 0.0000, 0.0000) 42 O 4.417317 7.741901 24.729292 ( 0.0000, 0.0000, 0.0000) 43 O 1.976340 7.741866 24.721786 ( 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 0.000737 0.002723 21.442978 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198702 1.507685 21.446342 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196666 -0.059706 24.937429 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000520 1.575110 24.736493 ( 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 0.000705 3.102259 21.442982 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198657 4.676020 21.390995 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198189 3.132870 24.503751 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.001019 4.759184 24.793210 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000906 6.222368 21.421182 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198840 7.810345 21.455038 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000310 7.726171 24.725759 ( 0.0000, 0.0000, 0.0000) 70 O 3.184334 0.027804 26.630787 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197954 6.204758 24.528018 ( 0.0000, 0.0000, 1.1000) 72 O 1.985180 1.575614 24.707890 ( 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 magmom iter: 1 20:52:29 -3.43 +inf -521.283707 3 1 -1.3286 iter: 2 20:53:30 -2.25 -2.05 -535.052630 3 1 -0.3326 iter: 3 20:54:34 -2.54 -1.54 -520.008192 4 1 -0.5321 iter: 4 20:55:35 -3.29 -2.75 -519.979937 3 1 -0.3722 iter: 5 20:56:38 -3.61 -3.02 -519.978407 2 1 -0.2101 iter: 6 20:57:40 -3.90 -3.23 -519.989732 3 1 +0.1415 iter: 7 20:58:43 -4.37 -3.03 -519.994051 2 1 +0.2379 iter: 8 20:59:45 -4.20 -3.02 -520.005060 2 1 +0.5325 iter: 9 21:00:45 -4.13 -3.00 -519.999748 3 1 +0.3032 iter: 10 21:01:47 -4.49 -2.95 -520.001005 3 1 +0.5659 iter: 11 21:02:49 -4.36 -2.92 -519.976554 2 1 +0.2906 iter: 12 21:03:50 -4.82 -3.18 -519.972435 2 1 +0.2904 iter: 13 21:04:51 -4.73 -3.32 -519.972375 2 1 +0.1363 iter: 14 21:05:52 -4.89 -3.28 -519.968077 2 1 +0.1944 iter: 15 21:06:53 -4.98 -3.37 -519.967860 2 1 +0.0820 iter: 16 21:07:55 -5.21 -3.46 -519.965792 2 1 +0.1002 iter: 17 21:08:55 -5.35 -3.66 -519.965280 2 1 +0.0591 iter: 18 21:09:57 -5.38 -3.72 -519.964611 2 1 +0.0992 iter: 19 21:10:57 -5.64 -3.63 -519.964446 2 1 +0.0597 iter: 20 21:11:59 -5.69 -3.84 -519.963863 2 1 +0.0769 iter: 21 21:13:00 -5.70 -3.64 -519.963757 2 1 +0.0280 iter: 22 21:13:56 -5.94 -4.00 -519.963419 2 1 +0.0299 iter: 23 21:14:50 -5.68 -3.93 -519.964327 2 1 +0.0089 iter: 24 21:15:44 -5.76 -3.96 -519.965077 2 1 -0.0424 iter: 25 21:16:38 -5.98 -3.75 -519.963639 2 1 +0.0096 iter: 26 21:17:32 -6.06 -3.96 -519.963470 2 1 -0.0394 iter: 27 21:18:27 -5.14 -4.02 -519.963486 2 1 +0.1255 iter: 28 21:19:20 -4.92 -3.78 -519.963570 2 1 -0.0966 iter: 29 21:20:15 -5.58 -3.97 -519.963516 2 1 -0.0743 iter: 30 21:21:09 -4.80 -4.00 -519.963796 2 1 -0.1682 iter: 31 21:22:03 -5.49 -3.65 -519.962610 2 1 -0.1414 iter: 32 21:22:57 -6.00 -3.66 -519.963019 2 1 -0.1583 iter: 33 21:23:52 -5.79 -3.74 -519.962052 2 1 -0.1344 iter: 34 21:24:46 -5.87 -3.72 -519.962425 2 1 -0.1194 iter: 35 21:25:40 -5.92 -3.80 -519.961775 2 1 -0.1373 iter: 36 21:26:34 -6.17 -4.00 -519.962396 2 1 -0.1259 Converged after 36 iterations. Dipole moment: (-60.636108, -49.239907, -0.216243) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.129449) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001843) 1 O ( 0.000000, 0.000000, -0.005656) 2 O ( 0.000000, 0.000000, -0.002262) 3 O ( 0.000000, 0.000000, -0.002272) 4 O ( 0.000000, 0.000000, 0.016373) 5 O ( 0.000000, 0.000000, -0.000955) 6 O ( 0.000000, 0.000000, -0.001494) 7 O ( 0.000000, 0.000000, -0.001489) 8 O ( 0.000000, 0.000000, -0.000890) 9 O ( 0.000000, 0.000000, 0.014442) 10 O ( 0.000000, 0.000000, 0.004015) 11 O ( 0.000000, 0.000000, 0.004028) 12 O ( 0.000000, 0.000000, -0.034173) 13 O ( 0.000000, 0.000000, 0.002244) 14 O ( 0.000000, 0.000000, 0.002832) 15 O ( 0.000000, 0.000000, -0.004393) 16 O ( 0.000000, 0.000000, 0.010740) 17 O ( 0.000000, 0.000000, 0.010757) 18 O ( 0.000000, 0.000000, 0.005638) 19 O ( 0.000000, 0.000000, 0.001856) 20 O ( 0.000000, 0.000000, 0.002074) 21 O ( 0.000000, 0.000000, 0.002077) 22 O ( 0.000000, 0.000000, -0.017340) 23 O ( 0.000000, 0.000000, -0.000919) 24 O ( 0.000000, 0.000000, -0.000594) 25 O ( 0.000000, 0.000000, -0.000553) 26 O ( 0.000000, 0.000000, 0.000586) 27 O ( 0.000000, 0.000000, -0.001831) 28 O ( 0.000000, 0.000000, -0.002051) 29 O ( 0.000000, 0.000000, 0.006360) 30 O ( 0.000000, 0.000000, -0.004045) 31 O ( 0.000000, 0.000000, 0.012835) 32 O ( 0.000000, 0.000000, 0.012839) 33 O ( 0.000000, 0.000000, 0.005312) 34 O ( 0.000000, 0.000000, -0.002252) 35 O ( 0.000000, 0.000000, 0.002189) 36 O ( 0.000000, 0.000000, 0.002189) 37 O ( 0.000000, 0.000000, 0.032105) 38 O ( 0.000000, 0.000000, -0.057083) 39 O ( 0.000000, 0.000000, 0.000275) 40 O ( 0.000000, 0.000000, 0.000284) 41 O ( 0.000000, 0.000000, 0.103051) 42 O ( 0.000000, 0.000000, -0.022368) 43 O ( 0.000000, 0.000000, -0.022115) 44 O ( 0.000000, 0.000000, 0.019841) 45 O ( 0.000000, 0.000000, 0.049852) 46 O ( 0.000000, 0.000000, -0.147717) 47 Ru ( 0.000000, 0.000000, -0.036206) 48 Ru ( 0.000000, 0.000000, 0.850655) 49 Ru ( 0.000000, 0.000000, 0.011635) 50 Ru ( 0.000000, 0.000000, -0.033962) 51 Ru ( 0.000000, 0.000000, 0.054986) 52 Ru ( 0.000000, 0.000000, 0.046851) 53 Ru ( 0.000000, 0.000000, -0.001679) 54 Ru ( 0.000000, 0.000000, -0.558753) 55 Ru ( 0.000000, 0.000000, -0.099400) 56 Ru ( 0.000000, 0.000000, -0.486272) 57 Ru ( 0.000000, 0.000000, 0.028841) 58 Ru ( 0.000000, 0.000000, -0.002958) 59 Ru ( 0.000000, 0.000000, 0.148886) 60 Ru ( 0.000000, 0.000000, -0.053890) 61 Ru ( 0.000000, 0.000000, 0.232393) 62 Ru ( 0.000000, 0.000000, 0.546318) 63 Ru ( 0.000000, 0.000000, 0.431016) 64 Ru ( 0.000000, 0.000000, -0.731949) 65 Ru ( 0.000000, 0.000000, 0.070833) 66 Ru ( 0.000000, 0.000000, 0.014063) 67 Ru ( 0.000000, 0.000000, -0.130048) 68 Ru ( 0.000000, 0.000000, 0.171003) 69 Ru ( 0.000000, 0.000000, 0.449365) 70 O ( 0.000000, 0.000000, 0.012368) 71 Ni ( 0.000000, 0.000000, -1.080982) 72 O ( 0.000000, 0.000000, 0.002198) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +385.520904 Potential: -545.857146 External: +0.000000 XC: -382.448615 Entropy (-ST): -0.402108 Local: +23.023516 -------------------------- Free energy: -520.163450 Extrapolated: -519.962396 Dipole-layer corrected work functions: 5.656659, 6.312721 eV Spin contamination: 3.897316 electrons Fermi level: -5.98469 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07788 0.28858 -6.05173 0.26420 0 338 -6.02711 0.23341 -6.00391 0.19832 0 339 -5.98922 0.17422 -5.99696 0.18702 0 340 -5.90938 0.06050 -5.91675 0.06814 1 337 -6.06181 0.27460 -6.06301 0.27576 1 338 -6.00592 0.20153 -5.98418 0.16583 1 339 -5.96119 0.12821 -5.96129 0.12836 1 340 -5.87605 0.03408 -5.92932 0.08279 No gap Forces in eV/Ang: 0 O 0.00018 -0.00862 -0.31310 1 O -0.00009 -0.02452 0.57701 2 O -0.60143 -0.01835 -0.68390 3 O 0.60137 -0.01840 -0.68389 4 O -0.00013 -0.03918 -0.02672 5 O 0.00233 0.02300 0.49803 6 O 0.01396 0.01009 -0.09103 7 O -0.01383 0.00985 -0.08997 8 O -0.00090 0.00470 -0.01483 9 O 0.00008 -0.00917 -0.01042 10 O -0.00781 -0.00423 0.00547 11 O 0.00717 -0.00380 0.00523 12 O -0.00163 -0.00388 0.01250 13 O 0.00428 -0.00130 -0.00501 14 O 0.00000 0.01028 -0.33809 15 O -0.00014 0.05428 0.45781 16 O -0.41496 0.02165 -0.67883 17 O 0.41502 0.02153 -0.67884 18 O -0.00017 0.02491 -0.02097 19 O 0.00390 -0.04970 0.51421 20 O -0.04506 -0.00699 -0.03507 21 O 0.04508 -0.00690 -0.03437 22 O 0.00065 -0.01173 0.01117 23 O -0.00247 0.01549 0.02889 24 O 0.00449 -0.00168 -0.00011 25 O -0.00505 -0.00201 0.00074 26 O -0.00234 -0.01336 -0.00597 27 O 0.00874 -0.00953 -0.01187 28 O -0.00911 -0.01097 -0.01318 29 O 0.00005 0.00140 -0.26794 30 O -0.00009 -0.02588 0.39597 31 O -0.48108 0.00215 -0.68695 32 O 0.48089 0.00217 -0.68701 33 O -0.00053 -0.00089 0.04066 34 O 0.00390 0.05827 0.45186 35 O -0.00158 -0.00121 -0.06018 36 O 0.00178 -0.00119 -0.05939 37 O -0.00020 -0.00069 -0.00249 38 O -0.00311 -0.01598 -0.03444 39 O 0.00005 -0.00321 0.00261 40 O -0.00109 -0.00337 0.00187 41 O -0.00314 0.00789 -0.00896 42 O -0.00207 0.00458 0.00958 43 O 0.00294 0.00782 0.00924 44 O -0.00004 0.08252 1.34232 45 O -0.00000 -0.15446 1.37293 46 O -0.00013 0.07272 1.45813 47 Ru 0.00012 0.00252 1.68133 48 Ru 0.00031 0.03469 -2.58265 49 Ru 0.00004 0.03220 0.16765 50 Ru -0.00086 0.04276 -0.27751 51 Ru -0.00060 -0.00122 0.00259 52 Ru 0.00021 -0.00409 0.00573 53 Ru 0.00019 0.00248 0.01890 54 Ru -0.00175 0.01041 -0.00942 55 Ru 0.00012 0.01056 1.71380 56 Ru 0.00001 -0.10286 -2.23184 57 Ru 0.00044 -0.10211 0.33017 58 Ru -0.00144 -0.07782 -0.34428 59 Ru -0.00055 0.00256 0.00067 60 Ru -0.00089 0.00091 -0.02393 61 Ru -0.00105 0.00355 0.01142 62 Ru -0.00287 0.00893 -0.02893 63 Ru 0.00001 -0.02257 1.62907 64 Ru 0.00040 0.05798 -2.41481 65 Ru -0.00000 0.06093 0.20354 66 Ru -0.00087 0.02225 -0.31262 67 Ru -0.00097 -0.00748 -0.00173 68 Ru -0.00081 0.00522 -0.00706 69 Ru -0.00134 -0.01046 -0.02478 70 O 0.00655 0.00372 0.00447 71 Ni -0.00132 -0.00708 0.00392 72 O -0.00115 -0.00260 -0.00602 Writing to Ni-B24-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.718 1.717 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 220.401 220.401 0.4% | Hamiltonian: 9.169 0.008 0.0% | Atomic: 1.016 0.009 0.0% | XC Correction: 1.007 1.007 0.0% | Calculate atomic Hamiltonians: 0.121 0.121 0.0% | Communicate: 3.290 3.290 0.0% | Hartree integrate/restrict: 0.078 0.078 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.851 0.852 0.0% | Communicate bwd 0: 0.169 0.169 0.0% | Communicate bwd 1: 0.172 0.172 0.0% | Communicate fwd 0: 0.148 0.148 0.0% | Communicate fwd 1: 0.191 0.191 0.0% | fft: 0.151 0.151 0.0% | fft2: 0.168 0.168 0.0% | XC 3D grid: 2.798 2.798 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 10.362 0.651 0.0% | LCAO eigensolver: 2.465 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.787 1.787 0.0% | Orbital Layouts: 0.668 0.668 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.134 6.134 0.0% | Set positions (LCAO WFS): 1.111 0.905 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.100 0.100 0.0% | mktci: 0.104 0.104 0.0% | Redistribute: 0.010 0.010 0.0% | SCF-cycle: 48658.013 1.084 0.0% | Davidson: 47895.636 7599.760 15.2% |-----| Apply hamiltonian: 919.743 919.743 1.8% || Subspace diag: 7890.269 0.343 0.0% | calc_h_matrix: 2607.607 1807.468 3.6% || Apply hamiltonian: 800.139 800.139 1.6% || diagonalize: 307.656 307.656 0.6% | rotate_psi: 4974.663 4974.663 10.0% |---| calc. matrices: 18925.885 12937.375 25.9% |---------| Apply hamiltonian: 5988.509 5988.509 12.0% |----| diagonalize: 2863.410 2863.410 5.7% |-| rotate_psi: 9696.570 9696.570 19.4% |-------| Density: 114.315 0.020 0.0% | Atomic density matrices: 13.708 13.708 0.0% | Mix: 6.370 6.370 0.0% | Multipole moments: 0.427 0.427 0.0% | Pseudo density: 93.791 93.768 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 552.379 0.414 0.0% | Atomic: 62.483 0.542 0.0% | XC Correction: 61.941 61.941 0.1% | Calculate atomic Hamiltonians: 7.236 7.236 0.0% | Communicate: 197.259 197.259 0.4% | Hartree integrate/restrict: 4.440 4.440 0.0% | Poisson: 111.059 51.516 0.1% | Communicate bwd 0: 10.264 10.264 0.0% | Communicate bwd 1: 10.443 10.443 0.0% | Communicate fwd 0: 8.911 8.911 0.0% | Communicate fwd 1: 11.319 11.319 0.0% | fft: 8.867 8.867 0.0% | fft2: 9.738 9.738 0.0% | XC 3D grid: 168.970 168.970 0.3% | vbar: 0.518 0.518 0.0% | Orthonormalize: 94.598 0.008 0.0% | calc_s_matrix: 14.153 14.153 0.0% | inverse-cholesky: 39.692 39.692 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 40.744 40.744 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 968.777 968.777 1.9% || ------------------------------------------------------------------- Total: 49868.451 100.0% Memory usage: 723.25 MiB Date: Tue Sep 27 21:26:51 2022