___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Fri Jun 10 10:21:58 2022 Arch: x86_64 Pid: 45291 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: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} 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 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization 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 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 104.04 MiB Calculator: 232.73 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 224.27 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1342 Number of bands in calculation: 418 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 418 bands from LCAO basis set ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197402 0.019636 20.162405 ( 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 -0.000723 0.023156 23.368358 ( 0.0000, 0.0000, 0.0000) 9 O 3.196441 0.003426 22.716866 ( 0.0000, 0.0000, 0.0000) 10 O 1.243850 1.552312 21.423284 ( 0.0000, 0.0000, 0.0000) 11 O 5.150426 1.552505 21.423223 ( 0.0000, 0.0000, 0.0000) 12 O -0.013367 0.077425 25.815836 ( 0.0000, 0.0000, 0.0000) 13 O 4.413814 1.552951 24.670715 ( 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 3.197375 3.086587 20.162589 ( 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 -0.000504 3.082530 23.368091 ( 0.0000, 0.0000, 0.0000) 23 O 3.196094 3.103596 22.715167 ( 0.0000, 0.0000, 0.0000) 24 O 1.246086 4.650285 21.411445 ( 0.0000, 0.0000, 0.0000) 25 O 5.147746 4.649860 21.411475 ( 0.0000, 0.0000, 0.0000) 26 O -0.013288 3.027505 25.816667 ( 0.0000, 0.0000, 0.0000) 27 O 4.406288 4.675638 24.676454 ( 0.0000, 0.0000, 0.0000) 28 O 1.986058 4.675359 24.677392 ( 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 3.197455 6.216819 20.157386 ( 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 -0.000589 6.216063 23.331899 ( 0.0000, 0.0000, 0.0000) 38 O 3.197291 6.216112 22.592066 ( 0.0000, 0.0000, 0.0000) 39 O 1.245989 7.782992 21.411733 ( 0.0000, 0.0000, 0.0000) 40 O 5.147797 7.783351 21.411741 ( 0.0000, 0.0000, 0.0000) 41 O -0.001942 6.215176 25.735756 ( 0.0000, 0.0000, 0.0000) 42 O 4.405628 7.753138 24.677094 ( 0.0000, 0.0000, 0.0000) 43 O 1.985796 7.753700 24.677231 ( 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 -0.000645 -0.002440 21.447724 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197174 1.553107 21.463779 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195387 -0.030348 24.915636 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003119 1.552856 24.737829 ( 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 -0.000586 3.109006 21.447496 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196818 4.618268 21.412253 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195737 3.133528 24.917999 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000947 6.216625 21.451990 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196813 7.814482 21.412395 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196290 6.214430 24.438463 ( 0.0000, 0.0000, 0.0000) 69 O 3.196214 3.062353 26.608255 ( 0.0000, 0.0000, 0.0000) 70 O 3.195209 0.042999 26.605861 ( 0.0000, 0.0000, 0.0000) 71 O 1.974935 1.552950 24.673753 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002350 7.744515 24.599289 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001994 4.686077 24.599119 ( 0.0000, 0.0000, 2.8000) 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 10:23:55 +0.44 +inf -651.838114 3 1 +0.0765 iter: 2 10:24:56 +0.21 -1.09 -1026.210762 36 1 +0.3249 iter: 3 10:25:57 -0.14 -0.88 -642.862367 36 1 +0.8882 iter: 4 10:26:59 -0.87 -1.10 -557.282218 37 1 +0.9117 iter: 5 10:28:00 -0.57 -1.27 -629.722034 35 1 +1.4837 iter: 6 10:29:01 -0.66 -1.14 -581.338226 4 1 +0.1142 iter: 7 10:30:02 -1.29 -1.24 -539.508251 38 1 +0.3449 iter: 8 10:31:03 -1.31 -1.40 -529.282569 38 1 +1.8453 iter: 9 10:32:04 -1.53 -1.46 -532.364301 34 1 +1.9968 iter: 10 10:33:06 -2.03 -1.43 -532.819234 4 1 +2.4092 iter: 11 10:34:08 -2.04 -1.43 -523.861311 4 1 +1.7996 iter: 12 10:35:09 -1.65 -1.52 -545.523072 3 1 +1.4876 iter: 13 10:36:10 -1.78 -1.34 -524.555926 4 1 +2.1812 iter: 14 10:37:11 -1.82 -1.55 -526.788358 3 1 +2.6144 iter: 15 10:38:12 -2.26 -1.56 -523.065372 3 1 +2.1332 iter: 16 10:39:14 -2.64 -1.61 -522.516249 3 1 +1.9325 iter: 17 10:40:15 -2.29 -1.65 -524.087151 4 1 +2.1262 iter: 18 10:41:16 -1.79 -1.66 -546.170327 4 1 +1.4912 iter: 19 10:42:18 -1.83 -1.39 -521.854933 4 1 +1.9453 iter: 20 10:43:19 -2.24 -1.80 -521.788423 4 1 +1.6433 iter: 21 10:44:21 -2.27 -1.97 -521.566095 3 1 +1.4157 iter: 22 10:45:22 -2.44 -2.19 -522.100736 4 1 +1.5757 iter: 23 10:46:23 -2.96 -2.10 -521.299613 3 1 +1.4943 iter: 24 10:47:24 -2.63 -2.33 -523.460443 4 1 +1.5929 iter: 25 10:48:26 -2.78 -1.87 -521.271005 4 1 +1.1425 iter: 26 10:49:27 -3.28 -2.33 -521.156728 3 1 +0.9863 iter: 27 10:50:28 -3.58 -2.45 -521.204016 3 1 +0.9604 iter: 28 10:51:30 -3.97 -2.39 -521.152063 3 1 +0.9330 iter: 29 10:52:31 -3.70 -2.44 -521.162974 3 1 +1.0528 iter: 30 10:53:33 -3.43 -2.45 -521.097576 3 1 +1.1765 iter: 31 10:54:34 -3.27 -2.57 -521.834028 3 1 +1.1857 iter: 32 10:55:35 -3.25 -2.10 -521.047400 3 1 +1.0249 iter: 33 10:56:36 -3.47 -2.66 -521.117690 3 1 +1.1329 iter: 34 10:57:37 -3.84 -2.53 -521.066589 3 1 +1.1434 iter: 35 10:58:38 -4.00 -2.63 -521.108061 3 1 +1.2556 iter: 36 10:59:40 -4.22 -2.58 -521.087022 2 1 +1.2977 iter: 37 11:00:41 -3.85 -2.63 -521.054157 3 1 +1.0837 iter: 38 11:01:43 -3.95 -2.64 -521.042494 3 1 +1.0321 iter: 39 11:02:45 -4.38 -2.81 -521.060180 3 1 +0.9510 iter: 40 11:03:47 -4.47 -2.69 -521.038332 3 1 +0.9242 iter: 41 11:04:48 -4.97 -2.81 -521.042481 3 1 +0.8965 iter: 42 11:05:49 -5.16 -2.79 -521.039128 2 1 +0.8869 iter: 43 11:06:50 -4.72 -2.81 -521.032613 3 1 +0.8954 iter: 44 11:07:52 -4.83 -2.80 -521.041561 3 1 +0.9600 iter: 45 11:08:53 -4.51 -2.82 -521.055937 2 1 +0.9221 iter: 46 11:09:54 -4.69 -2.71 -521.036735 3 1 +0.9270 iter: 47 11:10:55 -4.75 -2.87 -521.042289 3 1 +0.8878 iter: 48 11:11:56 -4.74 -2.94 -521.043913 3 1 +0.8409 iter: 49 11:12:58 -4.71 -3.04 -521.057533 3 1 +0.8559 iter: 50 11:13:59 -4.89 -3.02 -521.050325 3 1 +0.8660 iter: 51 11:15:01 -4.87 -3.08 -521.055111 3 1 +0.8175 iter: 52 11:16:02 -4.75 -2.93 -521.056561 3 1 +0.8430 iter: 53 11:17:03 -5.05 -2.99 -521.049206 3 1 +0.7889 iter: 54 11:18:04 -5.01 -3.15 -521.052260 2 1 +0.7382 iter: 55 11:19:05 -4.73 -3.16 -521.050847 3 1 +0.6528 iter: 56 11:20:06 -4.80 -3.37 -521.056251 3 1 +0.6682 iter: 57 11:21:08 -5.12 -3.33 -521.055403 3 1 +0.6506 iter: 58 11:22:09 -5.35 -3.40 -521.055587 2 1 +0.6275 iter: 59 11:23:10 -5.47 -3.56 -521.058270 3 1 +0.6003 iter: 60 11:24:12 -5.35 -3.45 -521.059213 3 1 +0.5359 iter: 61 11:25:13 -5.62 -3.78 -521.059732 3 1 +0.5186 iter: 62 11:26:14 -5.72 -3.74 -521.059954 2 1 +0.5013 iter: 63 11:27:15 -5.75 -3.64 -521.062060 3 1 +0.4627 iter: 64 11:28:17 -5.54 -3.51 -521.065585 2 1 +0.4191 iter: 65 11:29:18 -5.69 -3.41 -521.065550 2 1 +0.4021 iter: 66 11:30:19 -5.96 -3.47 -521.063928 2 1 +0.4096 iter: 67 11:31:21 -5.35 -3.70 -521.063785 3 1 +0.4643 iter: 68 11:32:26 -5.41 -3.32 -521.063187 2 1 +0.4574 iter: 69 11:33:27 -5.82 -3.84 -521.063789 2 1 +0.4620 iter: 70 11:34:29 -5.73 -3.70 -521.065347 3 1 +0.4308 iter: 71 11:35:30 -5.78 -3.91 -521.067585 3 1 +0.4038 iter: 72 11:36:32 -6.08 -3.93 -521.067509 2 1 +0.3915 iter: 73 11:37:33 -6.32 -3.92 -521.067401 2 1 +0.3844 iter: 74 11:38:35 -6.36 -3.92 -521.066846 2 1 +0.3929 iter: 75 11:39:36 -6.57 -3.80 -521.067486 2 1 +0.3856 iter: 76 11:40:37 -6.47 -3.99 -521.068671 2 1 +0.3745 iter: 77 11:41:38 -6.46 -4.02 -521.069355 2 1 +0.3735 iter: 78 11:42:40 -6.15 -3.96 -521.071654 2 1 +0.3495 iter: 79 11:43:42 -5.82 -4.08 -521.073876 2 1 +0.3220 iter: 80 11:44:43 -5.81 -4.00 -521.074947 2 1 +0.3052 iter: 81 11:45:45 -5.72 -4.01 -521.078200 2 1 +0.2693 iter: 82 11:46:46 -5.46 -4.03 -521.081164 2 1 +0.2282 iter: 83 11:47:47 -5.49 -4.19 -521.082711 2 1 +0.2042 iter: 84 11:48:49 -5.72 -4.17 -521.079519 2 1 +0.2228 iter: 85 11:49:50 -5.56 -4.00 -521.085467 2 1 +0.1709 iter: 86 11:50:52 -5.45 -4.13 -521.086932 2 1 +0.1480 iter: 87 11:51:53 -5.87 -4.10 -521.085120 2 1 +0.1573 iter: 88 11:52:54 -6.46 -4.04 -521.085145 2 1 +0.1567 iter: 89 11:53:55 -5.78 -4.07 -521.089325 2 1 +0.1150 iter: 90 11:54:57 -5.71 -3.93 -521.085695 2 1 +0.1442 iter: 91 11:55:58 -5.50 -4.05 -521.091965 2 1 +0.0903 iter: 92 11:57:00 -5.27 -4.09 -521.095046 2 1 +0.0574 iter: 93 11:58:01 -5.55 -4.02 -521.095476 2 1 +0.0509 iter: 94 11:59:02 -5.83 -4.01 -521.095658 2 1 +0.0418 iter: 95 12:00:04 -6.14 -4.07 -521.096220 2 1 +0.0349 iter: 96 12:01:05 -6.24 -3.98 -521.094122 2 1 +0.0512 iter: 97 12:02:07 -6.59 -3.87 -521.095004 2 1 +0.0503 iter: 98 12:03:08 -6.17 -4.00 -521.096868 2 1 +0.0419 iter: 99 12:04:09 -6.11 -4.31 -521.097736 2 1 +0.0395 iter: 100 12:05:10 -6.21 -4.18 -521.098397 2 1 +0.0376 iter: 101 12:06:12 -6.37 -4.37 -521.098842 2 1 +0.0358 iter: 102 12:07:13 -6.24 -4.43 -521.100571 2 1 +0.0274 iter: 103 12:08:15 -6.14 -4.35 -521.100944 2 1 +0.0229 iter: 104 12:09:17 -6.19 -4.26 -521.102005 2 1 +0.0169 iter: 105 12:10:18 -6.14 -4.20 -521.099988 2 1 +0.0272 iter: 106 12:11:20 -6.61 -4.17 -521.099887 2 1 +0.0289 iter: 107 12:12:21 -7.17 -4.26 -521.100271 2 1 +0.0276 iter: 108 12:13:23 -6.24 -4.31 -521.102376 2 1 +0.0172 iter: 109 12:14:25 -6.29 -4.46 -521.102739 2 1 +0.0155 iter: 110 12:15:26 -6.21 -4.46 -521.103889 2 1 +0.0116 iter: 111 12:16:28 -6.27 -4.33 -521.104180 2 1 +0.0120 iter: 112 12:17:30 -6.49 -4.41 -521.104531 2 1 +0.0112 iter: 113 12:18:31 -6.62 -4.27 -521.103434 2 1 +0.0169 iter: 114 12:19:32 -6.74 -4.22 -521.104469 2 1 +0.0119 iter: 115 12:20:33 -6.12 -4.21 -521.106297 2 1 +0.0008 iter: 116 12:21:34 -5.49 -4.18 -521.109219 2 1 -0.0139 iter: 117 12:22:35 -5.19 -4.35 -521.111668 2 1 -0.0202 iter: 118 12:23:37 -5.52 -3.79 -521.110649 2 1 -0.0038 iter: 119 12:24:38 -5.96 -4.43 -521.109903 2 1 +0.0014 iter: 120 12:25:39 -6.47 -4.33 -521.110889 2 1 -0.0027 iter: 121 12:26:40 -6.39 -4.47 -521.111268 2 1 -0.0033 iter: 122 12:27:41 -5.96 -4.46 -521.112820 2 1 -0.0052 iter: 123 12:28:43 -6.03 -4.55 -521.113084 2 1 +0.0018 iter: 124 12:29:44 -6.39 -4.52 -521.113145 2 1 +0.0105 iter: 125 12:30:46 -6.41 -4.56 -521.113740 2 1 +0.0164 iter: 126 12:31:47 -6.39 -4.67 -521.114077 2 1 +0.0267 iter: 127 12:32:49 -6.58 -4.35 -521.114242 2 1 +0.0348 iter: 128 12:33:50 -6.81 -4.70 -521.114482 2 1 +0.0428 iter: 129 12:34:51 -6.65 -4.69 -521.115075 2 1 +0.0595 iter: 130 12:35:52 -6.44 -4.84 -521.115617 2 1 +0.0772 iter: 131 12:36:54 -6.42 -4.64 -521.115982 2 1 +0.0923 iter: 132 12:37:55 -6.64 -4.61 -521.115987 2 1 +0.0974 iter: 133 12:38:57 -6.92 -4.81 -521.116011 2 1 +0.0998 iter: 134 12:39:58 -7.29 -4.87 -521.116084 2 1 +0.1026 iter: 135 12:41:00 -7.30 -4.83 -521.116277 2 1 +0.1078 iter: 136 12:42:01 -7.29 -4.54 -521.116350 2 1 +0.1143 iter: 137 12:43:02 -7.32 -4.59 -521.116406 2 1 +0.1195 iter: 138 12:44:03 -7.42 -4.70 -521.116659 2 1 +0.1288 Converged after 138 iterations. Dipole moment: (-56.924791, -59.055355, -0.393961) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.075919) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004006) 1 O ( 0.000000, 0.000000, 0.004319) 2 O ( 0.000000, 0.000000, 0.001021) 3 O ( 0.000000, 0.000000, 0.001022) 4 O ( 0.000000, 0.000000, -0.000844) 5 O ( 0.000000, 0.000000, -0.006549) 6 O ( 0.000000, 0.000000, -0.000113) 7 O ( 0.000000, 0.000000, -0.000117) 8 O ( 0.000000, 0.000000, 0.022497) 9 O ( 0.000000, 0.000000, 0.005354) 10 O ( 0.000000, 0.000000, 0.003345) 11 O ( 0.000000, 0.000000, 0.003266) 12 O ( 0.000000, 0.000000, -0.180944) 13 O ( 0.000000, 0.000000, -0.012840) 14 O ( 0.000000, 0.000000, 0.003998) 15 O ( 0.000000, 0.000000, 0.004316) 16 O ( 0.000000, 0.000000, 0.002349) 17 O ( 0.000000, 0.000000, 0.002351) 18 O ( 0.000000, 0.000000, -0.000824) 19 O ( 0.000000, 0.000000, -0.006553) 20 O ( 0.000000, 0.000000, 0.000176) 21 O ( 0.000000, 0.000000, 0.000169) 22 O ( 0.000000, 0.000000, 0.022474) 23 O ( 0.000000, 0.000000, 0.005454) 24 O ( 0.000000, 0.000000, 0.000907) 25 O ( 0.000000, 0.000000, 0.000948) 26 O ( 0.000000, 0.000000, -0.180685) 27 O ( 0.000000, 0.000000, -0.006319) 28 O ( 0.000000, 0.000000, -0.006159) 29 O ( 0.000000, 0.000000, 0.004284) 30 O ( 0.000000, 0.000000, 0.005108) 31 O ( 0.000000, 0.000000, 0.002346) 32 O ( 0.000000, 0.000000, 0.002348) 33 O ( 0.000000, 0.000000, -0.001122) 34 O ( 0.000000, 0.000000, 0.000850) 35 O ( 0.000000, 0.000000, 0.000172) 36 O ( 0.000000, 0.000000, 0.000166) 37 O ( 0.000000, 0.000000, 0.034821) 38 O ( 0.000000, 0.000000, -0.002188) 39 O ( 0.000000, 0.000000, 0.000925) 40 O ( 0.000000, 0.000000, 0.000971) 41 O ( 0.000000, 0.000000, 0.137980) 42 O ( 0.000000, 0.000000, -0.006269) 43 O ( 0.000000, 0.000000, -0.006112) 44 O ( 0.000000, 0.000000, 0.019384) 45 O ( 0.000000, 0.000000, 0.019332) 46 O ( 0.000000, 0.000000, 0.011635) 47 Ru ( 0.000000, 0.000000, 0.018276) 48 Ru ( 0.000000, 0.000000, 0.116187) 49 Ru ( 0.000000, 0.000000, -0.012601) 50 Ru ( 0.000000, 0.000000, -0.035586) 51 Ru ( 0.000000, 0.000000, 0.107944) 52 Ru ( 0.000000, 0.000000, -0.001955) 53 Ru ( 0.000000, 0.000000, 0.022848) 54 Ru ( 0.000000, 0.000000, -0.898653) 55 Ru ( 0.000000, 0.000000, 0.018311) 56 Ru ( 0.000000, 0.000000, 0.038594) 57 Ru ( 0.000000, 0.000000, -0.012669) 58 Ru ( 0.000000, 0.000000, -0.013175) 59 Ru ( 0.000000, 0.000000, 0.107895) 60 Ru ( 0.000000, 0.000000, 0.048832) 61 Ru ( 0.000000, 0.000000, 0.022955) 62 Ru ( 0.000000, 0.000000, 0.057861) 63 Ru ( 0.000000, 0.000000, 0.038879) 64 Ru ( 0.000000, 0.000000, -0.009507) 65 Ru ( 0.000000, 0.000000, -0.013250) 66 Ru ( 0.000000, 0.000000, -0.065556) 67 Ru ( 0.000000, 0.000000, 0.049189) 68 Ru ( 0.000000, 0.000000, -0.263839) 69 O ( 0.000000, 0.000000, 0.006736) 70 O ( 0.000000, 0.000000, 0.006670) 71 O ( 0.000000, 0.000000, -0.013128) 72 Ni ( 0.000000, 0.000000, 0.435618) 73 Ni ( 0.000000, 0.000000, 0.436230) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.957806 Potential: -549.194076 External: +0.000000 XC: -385.955238 Entropy (-ST): -1.757629 Local: +23.953664 -------------------------- Free energy: -521.995473 Extrapolated: -521.116659 Dipole-layer corrected work functions: 5.683667, 6.878910 eV Spin contamination: 2.140348 electrons Fermi level: -6.28129 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38380 0.24532 -6.34694 0.21949 0 341 -6.34195 0.21573 -6.32909 0.20576 0 342 -6.32387 0.20162 -6.31530 0.19474 0 343 -6.20569 0.10650 -6.22282 0.11928 1 340 -6.36160 0.23021 -6.35811 0.22771 1 341 -6.33181 0.20790 -6.31288 0.19277 1 342 -6.29123 0.17495 -6.26804 0.15564 1 343 -6.27535 0.16172 -6.24343 0.13549 No gap Forces in eV/Ang: 0 O -0.00024 0.01890 -0.36214 1 O 0.00011 0.00180 0.47592 2 O -0.45926 -0.00005 -0.66266 3 O 0.45930 -0.00005 -0.66257 4 O 0.00010 -0.00310 0.00404 5 O -0.00111 0.07550 0.44246 6 O 0.00191 -0.00096 -0.06403 7 O -0.00218 -0.00099 -0.06496 8 O -0.00012 -0.13639 -0.09130 9 O 0.00005 -0.00640 -0.00901 10 O 0.00345 0.00041 -0.00568 11 O -0.00192 -0.00039 -0.00456 12 O 0.00182 0.03656 0.10690 13 O -0.07871 0.00067 -0.06630 14 O -0.00027 -0.02006 -0.36204 15 O 0.00009 -0.00133 0.47605 16 O -0.45663 -0.00013 -0.66553 17 O 0.45670 -0.00007 -0.66553 18 O -0.00001 0.00269 0.00478 19 O -0.00090 -0.08336 0.44445 20 O -0.03220 -0.00386 -0.03664 21 O 0.03215 -0.00410 -0.03735 22 O -0.00037 0.13683 -0.09062 23 O 0.00045 0.00296 -0.01047 24 O -0.01494 0.00053 0.00762 25 O 0.01593 0.00049 0.00802 26 O 0.00689 -0.04013 0.11054 27 O -0.05297 0.00071 0.00232 28 O 0.04851 -0.00131 -0.00467 29 O -0.00008 -0.00038 -0.34525 30 O -0.00007 -0.00022 0.42390 31 O -0.45671 0.00020 -0.66560 32 O 0.45676 0.00013 -0.66560 33 O 0.00009 -0.00012 0.01331 34 O -0.00248 -0.00224 0.51906 35 O -0.03162 0.00237 -0.03788 36 O 0.03161 0.00262 -0.03852 37 O 0.00139 -0.00119 -0.16156 38 O -0.00114 0.00113 0.01231 39 O -0.01534 -0.00091 0.00764 40 O 0.01612 -0.00049 0.00792 41 O 0.00104 -0.00151 -0.01725 42 O -0.04961 -0.00112 -0.00116 43 O 0.04794 -0.00202 -0.00508 44 O 0.00000 0.01220 1.41456 45 O -0.00000 -0.01184 1.41433 46 O -0.00001 0.00036 1.42098 47 Ru -0.00004 0.00026 1.65683 48 Ru -0.00022 0.00043 -2.41341 49 Ru -0.00033 0.01406 0.16838 50 Ru 0.00034 0.00061 -0.29534 51 Ru 0.00011 -0.01108 0.00258 52 Ru -0.00070 0.00093 0.00819 53 Ru -0.00211 -0.02955 0.09529 54 Ru -0.00400 0.00147 0.14384 55 Ru -0.00004 -0.00036 1.65669 56 Ru -0.00004 0.00897 -2.37653 57 Ru -0.00030 -0.01941 0.16917 58 Ru 0.00126 0.03515 -0.32489 59 Ru -0.00011 0.01001 0.00281 60 Ru 0.00163 -0.00867 0.00625 61 Ru -0.00219 0.03048 0.10433 62 Ru -0.00006 -0.00000 1.65773 63 Ru -0.00003 -0.00945 -2.37686 64 Ru 0.00014 0.00023 0.25376 65 Ru 0.00117 -0.03358 -0.32464 66 Ru 0.00125 -0.00005 0.06970 67 Ru 0.00159 0.00635 0.00504 68 Ru -0.00349 0.00073 -0.00585 69 O -0.00309 -0.00126 -0.06117 70 O -0.00340 -0.00724 -0.04792 71 O 0.08069 0.00060 -0.06839 72 Ni -0.00049 0.00042 0.04656 73 Ni -0.00137 0.00193 0.04534 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197404 0.019591 20.162463 ( 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 -0.000725 0.021207 23.367054 ( 0.0000, 0.0000, 0.0000) 9 O 3.196442 0.003335 22.716737 ( 0.0000, 0.0000, 0.0000) 10 O 1.243900 1.552318 21.423203 ( 0.0000, 0.0000, 0.0000) 11 O 5.150399 1.552500 21.423158 ( 0.0000, 0.0000, 0.0000) 12 O -0.013341 0.077947 25.817363 ( 0.0000, 0.0000, 0.0000) 13 O 4.412689 1.552961 24.669768 ( 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 3.197374 3.086626 20.162657 ( 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 -0.000509 3.084485 23.366796 ( 0.0000, 0.0000, 0.0000) 23 O 3.196100 3.103639 22.715017 ( 0.0000, 0.0000, 0.0000) 24 O 1.245873 4.650292 21.411553 ( 0.0000, 0.0000, 0.0000) 25 O 5.147973 4.649867 21.411589 ( 0.0000, 0.0000, 0.0000) 26 O -0.013189 3.026932 25.818246 ( 0.0000, 0.0000, 0.0000) 27 O 4.405531 4.675649 24.676487 ( 0.0000, 0.0000, 0.0000) 28 O 1.986751 4.675340 24.677325 ( 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 3.197457 6.216818 20.157576 ( 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 -0.000569 6.216046 23.329591 ( 0.0000, 0.0000, 0.0000) 38 O 3.197275 6.216128 22.592242 ( 0.0000, 0.0000, 0.0000) 39 O 1.245770 7.782979 21.411842 ( 0.0000, 0.0000, 0.0000) 40 O 5.148027 7.783344 21.411854 ( 0.0000, 0.0000, 0.0000) 41 O -0.001927 6.215154 25.735509 ( 0.0000, 0.0000, 0.0000) 42 O 4.404920 7.753122 24.677077 ( 0.0000, 0.0000, 0.0000) 43 O 1.986480 7.753671 24.677159 ( 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 -0.000644 -0.002598 21.447760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197164 1.553120 21.463896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195357 -0.030770 24.916997 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003176 1.552877 24.739884 ( 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 -0.000587 3.109149 21.447536 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196841 4.618144 21.412342 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195706 3.133964 24.919489 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000930 6.216624 21.452986 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196836 7.814572 21.412467 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196241 6.214440 24.438379 ( 0.0000, 0.0000, 0.0000) 69 O 3.196170 3.062335 26.607381 ( 0.0000, 0.0000, 0.0000) 70 O 3.195161 0.042895 26.605176 ( 0.0000, 0.0000, 0.0000) 71 O 1.976087 1.552959 24.672776 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002357 7.744521 24.599954 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002013 4.686105 24.599766 ( 0.0000, 0.0000, 2.8000) 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 12:46:31 -3.79 +inf -521.200084 3 1 +0.1579 iter: 2 12:47:32 -2.65 -2.63 -531.611161 3 1 +0.4001 iter: 3 12:48:34 -2.72 -1.57 -521.120719 4 1 +0.2489 iter: 4 12:49:35 -3.45 -2.93 -521.126284 3 1 +0.1927 iter: 5 12:50:37 -3.99 -3.18 -521.128283 3 1 +0.2146 iter: 6 12:51:38 -4.34 -3.39 -521.124556 3 1 +0.2444 iter: 7 12:52:40 -4.76 -3.73 -521.122815 3 1 +0.2754 iter: 8 12:53:42 -5.22 -3.94 -521.123907 3 1 +0.2955 iter: 9 12:54:43 -5.70 -3.60 -521.124013 2 1 +0.3057 iter: 10 12:55:44 -5.87 -3.66 -521.123652 2 1 +0.3202 iter: 11 12:56:46 -6.05 -3.99 -521.123569 2 1 +0.3364 iter: 12 12:57:48 -6.35 -4.00 -521.123851 2 1 +0.3484 iter: 13 12:58:49 -6.54 -4.13 -521.123849 2 1 +0.3546 iter: 14 12:59:51 -6.68 -4.11 -521.124068 2 1 +0.3594 iter: 15 13:00:52 -6.37 -3.87 -521.124634 2 1 +0.3804 iter: 16 13:01:53 -6.39 -4.30 -521.125238 2 1 +0.4012 iter: 17 13:02:54 -6.24 -4.28 -521.125856 2 1 +0.4288 iter: 18 13:03:55 -6.18 -4.32 -521.126898 2 1 +0.4594 iter: 19 13:05:03 -6.30 -4.41 -521.127341 2 1 +0.4779 iter: 20 13:06:04 -6.47 -4.40 -521.127332 2 1 +0.4832 iter: 21 13:07:05 -6.74 -4.25 -521.127582 2 1 +0.4903 iter: 22 13:08:07 -6.99 -4.42 -521.127654 2 1 +0.4921 iter: 23 13:09:08 -7.32 -4.45 -521.127703 2 1 +0.4929 iter: 24 13:10:10 -7.13 -4.46 -521.128203 2 1 +0.5064 iter: 25 13:11:12 -6.77 -4.37 -521.129152 2 1 +0.5225 iter: 26 13:12:14 -6.54 -4.01 -521.129700 2 1 +0.5430 iter: 27 13:13:15 -6.49 -4.57 -521.130164 2 1 +0.5602 iter: 28 13:14:17 -6.73 -4.58 -521.130064 2 1 +0.5625 iter: 29 13:15:18 -6.96 -4.56 -521.130323 2 1 +0.5688 iter: 30 13:16:20 -6.66 -4.57 -521.131674 2 1 +0.5984 iter: 31 13:17:21 -5.99 -4.64 -521.134384 2 1 +0.6611 iter: 32 13:18:23 -5.81 -4.69 -521.135554 2 1 +0.6929 iter: 33 13:19:25 -5.96 -4.02 -521.136120 2 1 +0.7175 iter: 34 13:20:27 -6.19 -4.49 -521.136498 2 1 +0.7268 iter: 35 13:21:29 -6.43 -4.08 -521.135915 2 1 +0.7189 iter: 36 13:22:30 -6.74 -4.15 -521.137101 2 1 +0.7401 iter: 37 13:23:32 -6.07 -4.25 -521.133672 2 1 +0.6853 iter: 38 13:24:33 -6.23 -4.33 -521.135063 2 1 +0.6922 iter: 39 13:25:34 -6.06 -4.30 -521.137272 2 1 +0.7367 iter: 40 13:26:36 -5.88 -4.12 -521.139751 2 1 +0.7898 iter: 41 13:27:38 -5.84 -4.44 -521.140952 2 1 +0.8226 iter: 42 13:28:40 -6.08 -4.41 -521.141096 2 1 +0.8330 iter: 43 13:29:41 -6.08 -4.38 -521.139095 2 1 +0.8001 iter: 44 13:30:42 -6.41 -4.07 -521.141039 2 1 +0.8230 iter: 45 13:31:43 -6.06 -3.98 -521.143446 2 1 +0.8735 iter: 46 13:32:44 -5.78 -4.38 -521.146283 2 1 +0.9303 iter: 47 13:33:47 -5.76 -4.33 -521.147307 2 1 +0.9576 iter: 48 13:34:48 -5.97 -4.01 -521.147884 2 1 +0.9764 iter: 49 13:35:49 -6.14 -3.99 -521.146337 2 1 +0.9602 iter: 50 13:36:50 -6.65 -4.07 -521.146215 2 1 +0.9534 iter: 51 13:37:52 -6.61 -3.98 -521.147741 2 1 +0.9742 iter: 52 13:38:55 -6.06 -3.92 -521.150724 2 1 +1.0264 iter: 53 13:39:57 -5.22 -3.94 -521.158243 2 1 +1.1644 iter: 54 13:40:59 -4.95 -4.13 -521.163547 3 1 +1.2481 iter: 55 13:42:01 -4.25 -3.53 -521.128040 3 1 +0.8619 iter: 56 13:43:02 -4.58 -3.75 -521.137705 2 1 +0.8045 iter: 57 13:44:03 -4.75 -4.01 -521.146793 2 1 +0.9355 iter: 58 13:45:05 -5.14 -4.46 -521.152121 2 1 +1.0345 iter: 59 13:46:06 -5.45 -4.08 -521.154325 2 1 +1.0784 iter: 60 13:47:07 -5.60 -3.95 -521.152041 2 1 +1.0536 iter: 61 13:48:09 -6.41 -3.93 -521.151887 2 1 +1.0481 iter: 62 13:49:11 -6.89 -4.03 -521.152678 2 1 +1.0583 iter: 63 13:50:13 -6.86 -4.02 -521.153354 2 1 +1.0703 iter: 64 13:51:14 -4.93 -4.05 -521.164326 3 1 +1.2625 iter: 65 13:52:16 -4.96 -3.80 -521.171235 3 1 +1.3971 iter: 66 13:53:17 -4.51 -4.06 -521.179364 3 1 +1.6015 iter: 67 13:54:18 -4.70 -3.78 -521.179270 3 1 +1.5348 iter: 68 13:55:20 -5.53 -3.76 -521.179504 2 1 +1.5347 iter: 69 13:56:22 -5.46 -3.63 -521.176599 3 1 +1.4946 iter: 70 13:57:23 -5.35 -3.58 -521.171545 2 1 +1.4312 iter: 71 13:58:25 -4.54 -3.70 -521.180640 3 1 +1.6472 iter: 72 13:59:27 -4.97 -3.81 -521.184029 2 1 +1.6589 iter: 73 14:00:29 -4.83 -3.94 -521.175746 2 1 +1.5198 iter: 74 14:01:31 -5.04 -3.91 -521.173828 3 1 +1.4613 iter: 75 14:02:32 -5.01 -3.67 -521.167238 2 1 +1.3731 iter: 76 14:03:34 -4.81 -3.68 -521.155452 3 1 +1.2179 iter: 77 14:04:36 -4.95 -3.63 -521.156216 2 1 +1.1708 iter: 78 14:05:37 -5.15 -3.61 -521.157531 2 1 +1.1766 iter: 79 14:06:39 -5.62 -3.93 -521.158535 2 1 +1.1833 iter: 80 14:07:42 -6.04 -3.98 -521.159903 2 1 +1.1953 iter: 81 14:08:43 -6.29 -3.85 -521.160120 2 1 +1.1937 iter: 82 14:09:45 -6.39 -3.83 -521.160412 2 1 +1.1968 iter: 83 14:10:47 -6.17 -4.11 -521.162613 2 1 +1.2324 iter: 84 14:11:49 -5.82 -4.18 -521.166168 2 1 +1.2922 iter: 85 14:12:50 -5.79 -4.19 -521.163883 2 1 +1.2645 iter: 86 14:13:51 -5.02 -3.98 -521.173074 2 1 +1.4198 iter: 87 14:14:53 -4.95 -4.03 -521.179472 3 1 +1.5342 iter: 88 14:15:54 -5.15 -3.68 -521.180723 2 1 +1.5505 iter: 89 14:16:55 -5.40 -3.77 -521.181805 2 1 +1.5699 iter: 90 14:17:58 -5.53 -3.81 -521.184167 2 1 +1.6262 iter: 91 14:18:59 -5.34 -3.81 -521.180268 2 1 +1.5601 iter: 92 14:20:01 -4.55 -3.70 -521.186034 2 1 +1.7612 iter: 93 14:21:03 -4.96 -3.75 -521.189046 3 1 +1.7654 iter: 94 14:22:04 -5.34 -3.84 -521.188691 2 1 +1.7384 iter: 95 14:23:06 -5.36 -3.87 -521.186132 3 1 +1.6528 iter: 96 14:24:08 -4.82 -3.59 -521.176482 3 1 +1.5014 iter: 97 14:25:10 -4.62 -4.06 -521.164619 2 1 +1.3157 iter: 98 14:26:12 -4.84 -4.13 -521.166200 3 1 +1.2728 iter: 99 14:27:14 -5.14 -3.89 -521.167262 2 1 +1.2780 iter: 100 14:28:16 -5.45 -4.07 -521.171011 2 1 +1.3331 iter: 101 14:29:17 -5.58 -4.26 -521.174143 2 1 +1.3875 iter: 102 14:30:19 -5.81 -4.27 -521.175171 2 1 +1.4076 iter: 103 14:31:20 -6.14 -4.34 -521.175453 2 1 +1.4113 iter: 104 14:32:23 -6.53 -4.24 -521.175534 2 1 +1.4121 iter: 105 14:33:25 -6.92 -4.19 -521.175029 2 1 +1.4036 iter: 106 14:34:27 -7.08 -4.32 -521.175759 2 1 +1.4148 iter: 107 14:35:29 -6.29 -4.28 -521.173386 2 1 +1.3810 iter: 108 14:36:30 -5.53 -4.34 -521.167308 2 1 +1.2978 iter: 109 14:37:32 -5.27 -4.47 -521.161405 2 1 +1.2096 iter: 110 14:38:33 -5.23 -4.32 -521.158901 2 1 +1.1556 iter: 111 14:39:35 -5.58 -4.47 -521.160329 2 1 +1.1598 iter: 112 14:40:37 -6.08 -4.43 -521.160305 2 1 +1.1587 iter: 113 14:41:39 -5.78 -4.41 -521.164353 2 1 +1.2157 iter: 114 14:42:40 -6.00 -4.52 -521.165303 2 1 +1.2366 iter: 115 14:43:42 -5.86 -4.58 -521.168467 2 1 +1.2843 iter: 116 14:44:44 -5.75 -4.63 -521.169986 2 1 +1.3113 iter: 117 14:45:45 -6.12 -4.56 -521.169918 2 1 +1.3142 iter: 118 14:46:46 -6.24 -4.52 -521.168269 2 1 +1.2930 iter: 119 14:47:48 -6.30 -4.42 -521.166500 2 1 +1.2659 iter: 120 14:48:50 -6.55 -4.44 -521.167478 2 1 +1.2737 iter: 121 14:49:51 -6.45 -4.58 -521.165462 2 1 +1.2481 iter: 122 14:50:53 -6.33 -4.40 -521.164500 2 1 +1.2297 iter: 123 14:51:54 -6.66 -4.51 -521.165326 2 1 +1.2370 iter: 124 14:52:56 -6.88 -4.50 -521.166026 2 1 +1.2465 iter: 125 14:53:57 -6.29 -4.50 -521.168393 2 1 +1.2819 iter: 126 14:54:59 -6.19 -4.59 -521.169549 2 1 +1.3038 iter: 127 14:56:01 -6.47 -4.58 -521.168913 2 1 +1.2978 iter: 128 14:57:03 -7.11 -4.48 -521.168700 2 1 +1.2938 iter: 129 14:58:05 -5.92 -4.54 -521.172372 2 1 +1.3469 iter: 130 14:59:06 -6.00 -4.42 -521.173861 2 1 +1.3729 iter: 131 15:00:08 -5.91 -4.45 -521.171222 2 1 +1.3387 iter: 132 15:01:08 -6.03 -4.39 -521.168729 2 1 +1.3009 iter: 133 15:02:09 -6.31 -4.33 -521.169859 3 1 +1.3057 iter: 134 15:03:12 -6.32 -4.09 -521.168082 2 1 +1.2876 iter: 135 15:04:13 -5.58 -4.52 -521.173217 2 1 +1.3592 iter: 136 15:05:15 -5.58 -4.51 -521.176392 2 1 +1.4117 iter: 137 15:06:16 -5.74 -4.45 -521.174857 2 1 +1.3940 iter: 138 15:07:18 -6.44 -4.30 -521.175677 2 1 +1.3981 iter: 139 15:08:19 -6.61 -4.34 -521.175761 2 1 +1.3941 iter: 140 15:09:21 -6.95 -4.07 -521.175450 2 1 +1.3898 iter: 141 15:10:23 -5.22 -4.26 -521.181443 2 1 +1.4953 iter: 142 15:11:24 -5.52 -4.27 -521.183508 2 1 +1.5191 iter: 143 15:12:26 -5.52 -4.10 -521.185139 2 1 +1.5583 iter: 144 15:13:29 -4.88 -4.17 -521.188630 2 1 +1.6842 iter: 145 15:14:31 -4.30 -4.05 -521.172867 3 1 +1.4526 iter: 146 15:15:32 -4.32 -3.88 -521.186548 2 1 +1.6478 iter: 147 15:16:33 -4.71 -3.92 -521.190335 3 1 +1.7111 iter: 148 15:17:35 -4.78 -3.88 -521.192010 2 1 +1.8116 iter: 149 15:18:36 -4.28 -3.64 -521.176907 3 1 +1.9932 iter: 150 15:19:38 -4.41 -3.76 -521.193892 2 1 +1.8718 iter: 151 15:20:40 -4.11 -3.59 -521.182273 3 1 +1.6145 iter: 152 15:21:42 -3.98 -3.66 -521.161372 3 1 +1.3425 iter: 153 15:22:43 -3.92 -3.55 -521.147359 3 1 +1.1249 iter: 154 15:23:45 -4.35 -3.56 -521.153984 3 1 +1.0962 iter: 155 15:24:47 -4.39 -3.71 -521.167766 2 1 +1.2880 iter: 156 15:25:49 -4.21 -3.76 -521.177394 3 1 +1.5789 iter: 157 15:26:50 -4.24 -4.50 -521.187517 2 1 +1.6781 iter: 158 15:27:52 -4.51 -4.11 -521.191083 2 1 +1.7254 iter: 159 15:28:53 -4.85 -3.85 -521.190325 3 1 +1.6556 iter: 160 15:29:54 -4.57 -3.80 -521.178476 2 1 +1.4946 iter: 161 15:30:56 -4.43 -3.77 -521.187613 3 1 +1.6507 iter: 162 15:31:57 -4.47 -3.89 -521.189197 3 1 +1.7911 iter: 163 15:32:59 -4.37 -3.85 -521.186330 2 1 +1.9382 iter: 164 15:34:01 -4.27 -3.56 -521.197426 3 1 +1.7728 iter: 165 15:35:02 -4.78 -3.32 -521.195521 2 1 +1.7203 iter: 166 15:36:04 -4.83 -3.45 -521.193647 2 1 +1.8181 iter: 167 15:37:05 -4.87 -3.59 -521.195776 3 1 +1.7209 iter: 168 15:38:06 -3.85 -3.44 -521.153675 3 1 +2.0323 iter: 169 15:39:08 -4.35 -3.80 -521.176071 2 1 +2.0364 iter: 170 15:40:09 -4.55 -3.75 -521.167270 3 1 +2.0801 iter: 171 15:41:10 -5.09 -3.79 -521.169613 2 1 +2.0819 iter: 172 15:42:12 -5.17 -3.81 -521.179340 2 1 +2.0299 iter: 173 15:43:13 -5.66 -3.74 -521.174124 2 1 +2.0449 iter: 174 15:44:14 -4.53 -3.68 -521.189730 3 1 +1.8982 iter: 175 15:45:15 -4.68 -3.78 -521.193120 3 1 +1.8505 iter: 176 15:46:17 -4.95 -3.71 -521.192798 2 1 +1.8168 iter: 177 15:47:18 -5.04 -3.52 -521.189920 3 1 +1.8765 iter: 178 15:48:20 -4.88 -3.63 -521.189424 3 1 +1.9836 iter: 179 15:49:22 -5.19 -3.29 -521.187983 3 1 +1.9604 iter: 180 15:50:24 -5.87 -3.66 -521.188476 2 1 +1.9533 iter: 181 15:51:25 -5.32 -3.65 -521.191973 2 1 +1.8915 iter: 182 15:52:27 -5.10 -3.86 -521.192953 2 1 +1.8233 iter: 183 15:53:29 -5.13 -4.13 -521.189158 3 1 +1.8602 iter: 184 15:54:30 -5.18 -4.21 -521.185868 2 1 +1.9008 iter: 185 15:55:33 -5.62 -4.21 -521.189312 2 1 +1.8780 iter: 186 15:56:35 -6.47 -3.96 -521.189127 2 1 +1.8770 iter: 187 15:57:37 -6.55 -3.96 -521.188865 2 1 +1.8841 iter: 188 15:58:40 -6.23 -4.25 -521.187730 2 1 +1.9031 iter: 189 15:59:42 -5.92 -4.13 -521.186447 2 1 +1.9244 iter: 190 16:00:44 -5.96 -3.87 -521.188727 2 1 +1.9164 iter: 191 16:01:46 -5.68 -3.80 -521.190408 2 1 +1.8755 iter: 192 16:02:48 -5.63 -4.32 -521.191504 2 1 +1.8456 iter: 193 16:03:50 -5.61 -4.28 -521.192410 2 1 +1.8147 iter: 194 16:04:52 -5.68 -4.29 -521.192456 2 1 +1.7987 iter: 195 16:05:53 -6.00 -4.37 -521.192591 2 1 +1.7833 iter: 196 16:06:55 -6.51 -4.45 -521.192257 2 1 +1.7836 iter: 197 16:07:57 -6.75 -4.40 -521.192450 2 1 +1.7727 iter: 198 16:08:59 -6.41 -4.47 -521.191857 2 1 +1.7878 iter: 199 16:10:01 -6.60 -4.27 -521.192584 2 1 +1.7775 iter: 200 16:11:03 -6.28 -4.41 -521.192844 2 1 +1.7591 iter: 201 16:12:04 -6.23 -4.50 -521.192830 2 1 +1.7451 iter: 202 16:13:06 -6.57 -4.49 -521.192475 2 1 +1.7500 iter: 203 16:14:07 -7.47 -4.44 -521.192492 2 1 +1.7475 Converged after 203 iterations. Dipole moment: (-56.929673, -58.881392, -0.402393) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.879494) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003294) 1 O ( 0.000000, 0.000000, 0.029996) 2 O ( 0.000000, 0.000000, -0.005157) 3 O ( 0.000000, 0.000000, -0.005155) 4 O ( 0.000000, 0.000000, -0.002313) 5 O ( 0.000000, 0.000000, -0.007134) 6 O ( 0.000000, 0.000000, -0.001291) 7 O ( 0.000000, 0.000000, -0.001297) 8 O ( 0.000000, 0.000000, 0.024346) 9 O ( 0.000000, 0.000000, 0.001587) 10 O ( 0.000000, 0.000000, 0.003972) 11 O ( 0.000000, 0.000000, 0.003890) 12 O ( 0.000000, 0.000000, -0.184443) 13 O ( 0.000000, 0.000000, -0.013304) 14 O ( 0.000000, 0.000000, 0.003295) 15 O ( 0.000000, 0.000000, 0.029985) 16 O ( 0.000000, 0.000000, -0.002026) 17 O ( 0.000000, 0.000000, -0.002022) 18 O ( 0.000000, 0.000000, -0.002243) 19 O ( 0.000000, 0.000000, -0.007141) 20 O ( 0.000000, 0.000000, -0.000822) 21 O ( 0.000000, 0.000000, -0.000834) 22 O ( 0.000000, 0.000000, 0.024306) 23 O ( 0.000000, 0.000000, 0.001737) 24 O ( 0.000000, 0.000000, 0.001643) 25 O ( 0.000000, 0.000000, 0.001682) 26 O ( 0.000000, 0.000000, -0.184249) 27 O ( 0.000000, 0.000000, -0.010108) 28 O ( 0.000000, 0.000000, -0.009903) 29 O ( 0.000000, 0.000000, 0.005972) 30 O ( 0.000000, 0.000000, 0.029831) 31 O ( 0.000000, 0.000000, -0.002043) 32 O ( 0.000000, 0.000000, -0.002039) 33 O ( 0.000000, 0.000000, -0.002959) 34 O ( 0.000000, 0.000000, 0.000969) 35 O ( 0.000000, 0.000000, -0.000830) 36 O ( 0.000000, 0.000000, -0.000842) 37 O ( 0.000000, 0.000000, 0.033761) 38 O ( 0.000000, 0.000000, -0.005619) 39 O ( 0.000000, 0.000000, 0.001668) 40 O ( 0.000000, 0.000000, 0.001710) 41 O ( 0.000000, 0.000000, 0.143118) 42 O ( 0.000000, 0.000000, -0.010101) 43 O ( 0.000000, 0.000000, -0.009913) 44 O ( 0.000000, 0.000000, 0.151864) 45 O ( 0.000000, 0.000000, 0.151716) 46 O ( 0.000000, 0.000000, 0.148360) 47 Ru ( 0.000000, 0.000000, -0.096694) 48 Ru ( 0.000000, 0.000000, 0.693904) 49 Ru ( 0.000000, 0.000000, -0.081402) 50 Ru ( 0.000000, 0.000000, -0.018825) 51 Ru ( 0.000000, 0.000000, 0.135345) 52 Ru ( 0.000000, 0.000000, -0.083998) 53 Ru ( 0.000000, 0.000000, 0.034184) 54 Ru ( 0.000000, 0.000000, -0.926519) 55 Ru ( 0.000000, 0.000000, -0.096073) 56 Ru ( 0.000000, 0.000000, 0.661706) 57 Ru ( 0.000000, 0.000000, -0.081201) 58 Ru ( 0.000000, 0.000000, 0.013049) 59 Ru ( 0.000000, 0.000000, 0.134861) 60 Ru ( 0.000000, 0.000000, 0.078759) 61 Ru ( 0.000000, 0.000000, 0.033929) 62 Ru ( 0.000000, 0.000000, 0.008196) 63 Ru ( 0.000000, 0.000000, 0.662925) 64 Ru ( 0.000000, 0.000000, -0.099222) 65 Ru ( 0.000000, 0.000000, 0.013029) 66 Ru ( 0.000000, 0.000000, -0.084336) 67 Ru ( 0.000000, 0.000000, 0.078714) 68 Ru ( 0.000000, 0.000000, -0.356353) 69 O ( 0.000000, 0.000000, 0.010149) 70 O ( 0.000000, 0.000000, 0.010307) 71 O ( 0.000000, 0.000000, -0.013581) 72 Ni ( 0.000000, 0.000000, 0.451371) 73 Ni ( 0.000000, 0.000000, 0.453045) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +393.846708 Potential: -551.413019 External: +0.000000 XC: -386.744084 Entropy (-ST): -1.661466 Local: +23.948636 -------------------------- Free energy: -522.023225 Extrapolated: -521.192492 Dipole-layer corrected work functions: 5.649011, 6.869835 eV Spin contamination: 2.911920 electrons Fermi level: -6.25942 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44893 0.28978 -6.32196 0.21715 0 341 -6.34890 0.23662 -6.29766 0.19815 0 342 -6.30312 0.20252 -6.19789 0.11695 0 343 -6.23852 0.14931 -6.17536 0.10047 1 340 -6.38482 0.25933 -6.33182 0.22449 1 341 -6.33081 0.22375 -6.23921 0.14988 1 342 -6.31880 0.21474 -6.19437 0.11429 1 343 -6.30121 0.20099 -6.13912 0.07698 No gap Forces in eV/Ang: 0 O -0.00024 0.01963 -0.36079 1 O 0.00015 0.00679 0.41265 2 O -0.48570 -0.00009 -0.67362 3 O 0.48575 -0.00008 -0.67357 4 O 0.00011 0.00005 -0.02692 5 O -0.00113 0.07633 0.44262 6 O -0.00595 -0.00099 -0.07816 7 O 0.00569 -0.00102 -0.07905 8 O -0.00055 -0.12986 -0.06805 9 O 0.00016 0.00016 -0.01126 10 O -0.00081 0.00032 -0.00532 11 O 0.00199 -0.00047 -0.00422 12 O 0.00243 0.04841 0.11587 13 O -0.05133 0.00143 -0.05817 14 O -0.00027 -0.02081 -0.36071 15 O 0.00014 -0.00589 0.41255 16 O -0.48534 -0.00065 -0.67642 17 O 0.48541 -0.00061 -0.67642 18 O 0.00005 -0.00029 -0.02608 19 O -0.00093 -0.08417 0.44470 20 O -0.03966 -0.00491 -0.05163 21 O 0.03961 -0.00513 -0.05235 22 O -0.00052 0.12495 -0.06563 23 O 0.00057 -0.00312 -0.01357 24 O -0.00493 0.00180 -0.00032 25 O 0.00611 0.00174 0.00030 26 O 0.00855 -0.05412 0.12101 27 O -0.03967 -0.00056 0.00688 28 O 0.03382 -0.00296 -0.00016 29 O -0.00007 -0.00040 -0.34654 30 O -0.00005 -0.00031 0.36912 31 O -0.48558 0.00072 -0.67647 32 O 0.48564 0.00067 -0.67647 33 O 0.00021 -0.00014 -0.01986 34 O -0.00243 -0.00230 0.51989 35 O -0.03903 0.00345 -0.05287 36 O 0.03902 0.00369 -0.05350 37 O 0.00186 -0.00004 -0.13962 38 O -0.00084 0.00082 -0.01572 39 O -0.00526 -0.00228 -0.00046 40 O 0.00640 -0.00193 0.00008 41 O 0.00092 -0.00116 -0.02117 42 O -0.03791 0.00013 0.00304 43 O 0.03426 0.00044 -0.00126 44 O 0.00002 0.01282 1.49048 45 O 0.00002 -0.01269 1.49081 46 O 0.00001 0.00045 1.48438 47 Ru -0.00005 -0.00146 1.67026 48 Ru -0.00024 0.00020 -2.45747 49 Ru -0.00034 0.00783 0.27373 50 Ru 0.00035 0.00060 -0.28134 51 Ru 0.00035 -0.00281 0.00442 52 Ru -0.00033 -0.00013 0.03207 53 Ru -0.00138 -0.01891 0.01210 54 Ru -0.00239 0.00091 0.09748 55 Ru -0.00005 0.00139 1.67013 56 Ru -0.00007 0.02768 -2.42249 57 Ru -0.00032 -0.01342 0.27451 58 Ru 0.00123 0.03867 -0.31091 59 Ru 0.00016 0.00212 0.00447 60 Ru 0.00114 -0.00505 0.00533 61 Ru -0.00188 0.01948 0.01056 62 Ru -0.00006 -0.00002 1.67405 63 Ru -0.00006 -0.02795 -2.42298 64 Ru 0.00007 0.00018 0.36351 65 Ru 0.00115 -0.03707 -0.31069 66 Ru 0.00097 0.00005 0.03218 67 Ru 0.00113 0.00372 0.00422 68 Ru -0.00263 0.00048 0.00945 69 O -0.00345 -0.00615 0.02157 70 O -0.00387 -0.00417 0.02181 71 O 0.06191 0.00068 -0.06357 72 Ni -0.00059 -0.00755 0.03362 73 Ni -0.00139 0.00910 0.03287 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197412 0.019512 20.161149 ( 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 -0.000757 0.010732 23.361038 ( 0.0000, 0.0000, 0.0000) 9 O 3.196452 0.003173 22.715904 ( 0.0000, 0.0000, 0.0000) 10 O 1.243948 1.552346 21.422771 ( 0.0000, 0.0000, 0.0000) 11 O 5.150453 1.552464 21.422814 ( 0.0000, 0.0000, 0.0000) 12 O -0.013165 0.081473 25.826317 ( 0.0000, 0.0000, 0.0000) 13 O 4.407890 1.553054 24.664937 ( 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 3.197376 3.086682 20.161408 ( 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 -0.000547 3.094713 23.360926 ( 0.0000, 0.0000, 0.0000) 23 O 3.196143 3.103552 22.714023 ( 0.0000, 0.0000, 0.0000) 24 O 1.245216 4.650401 21.411739 ( 0.0000, 0.0000, 0.0000) 25 O 5.148719 4.649971 21.411818 ( 0.0000, 0.0000, 0.0000) 26 O -0.012555 3.023010 25.827569 ( 0.0000, 0.0000, 0.0000) 27 O 4.402031 4.675638 24.676912 ( 0.0000, 0.0000, 0.0000) 28 O 1.989824 4.675149 24.677193 ( 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 3.197470 6.216807 20.156881 ( 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 -0.000434 6.216013 23.317933 ( 0.0000, 0.0000, 0.0000) 38 O 3.197200 6.216201 22.591739 ( 0.0000, 0.0000, 0.0000) 39 O 1.245085 7.782834 21.412021 ( 0.0000, 0.0000, 0.0000) 40 O 5.148793 7.783229 21.412068 ( 0.0000, 0.0000, 0.0000) 41 O -0.001851 6.215053 25.733934 ( 0.0000, 0.0000, 0.0000) 42 O 4.401601 7.753099 24.677207 ( 0.0000, 0.0000, 0.0000) 43 O 1.989562 7.753641 24.676957 ( 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 -0.000622 -0.003041 21.448062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197128 1.553138 21.465807 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195229 -0.032553 24.920166 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003408 1.552964 24.748848 ( 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 -0.000582 3.109527 21.447847 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196944 4.617647 21.412790 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195549 3.135801 24.922816 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000845 6.216625 21.456535 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196938 7.814938 21.412823 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196009 6.214485 24.438723 ( 0.0000, 0.0000, 0.0000) 69 O 3.195906 3.061977 26.606896 ( 0.0000, 0.0000, 0.0000) 70 O 3.194866 0.042483 26.605056 ( 0.0000, 0.0000, 0.0000) 71 O 1.981497 1.553011 24.667605 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002401 7.744133 24.602965 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002123 4.686636 24.602705 ( 0.0000, 0.0000, 2.8000) 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 16:16:20 -2.61 +inf -521.404583 3 1 +1.8120 iter: 2 16:17:20 -2.26 -2.50 -538.498442 3 1 +0.6067 iter: 3 16:18:20 -2.38 -1.51 -521.204036 4 1 +1.0384 iter: 4 16:19:20 -2.91 -2.51 -521.161993 3 1 +1.4152 iter: 5 16:20:20 -3.38 -2.99 -521.189790 3 1 +1.4873 iter: 6 16:21:20 -3.73 -3.17 -521.200059 3 1 +1.5841 iter: 7 16:22:20 -4.20 -3.22 -521.197437 3 1 +1.5783 iter: 8 16:23:20 -4.72 -3.37 -521.196680 2 1 +1.5985 iter: 9 16:24:22 -4.98 -3.46 -521.196460 2 1 +1.6174 iter: 10 16:25:27 -5.29 -3.51 -521.196457 2 1 +1.6287 iter: 11 16:26:27 -5.70 -3.52 -521.196605 2 1 +1.6293 iter: 12 16:27:27 -5.59 -3.56 -521.195264 3 1 +1.6083 iter: 13 16:28:27 -5.16 -3.57 -521.200856 3 1 +1.6163 iter: 14 16:29:27 -5.20 -3.27 -521.196255 2 1 +1.5908 iter: 15 16:30:27 -5.54 -3.74 -521.196670 3 1 +1.5929 iter: 16 16:31:27 -5.46 -3.58 -521.196085 3 1 +1.5867 iter: 17 16:32:26 -5.76 -3.84 -521.195266 3 1 +1.5766 iter: 18 16:33:26 -5.68 -3.58 -521.195225 2 1 +1.5720 iter: 19 16:34:27 -5.76 -3.52 -521.194675 2 1 +1.5662 iter: 20 16:35:26 -5.51 -3.67 -521.195154 2 1 +1.5632 iter: 21 16:36:26 -5.78 -3.98 -521.195685 2 1 +1.5493 iter: 22 16:37:25 -5.92 -3.66 -521.194888 2 1 +1.5496 iter: 23 16:38:25 -6.37 -4.28 -521.195234 2 1 +1.5457 iter: 24 16:39:25 -6.80 -4.26 -521.195298 1 1 +1.5424 iter: 25 16:40:25 -7.00 -4.27 -521.195336 2 1 +1.5382 iter: 26 16:41:25 -7.22 -4.25 -521.195284 2 1 +1.5361 iter: 27 16:42:25 -7.16 -4.27 -521.195252 2 1 +1.5352 iter: 28 16:43:25 -7.64 -4.20 -521.195156 2 1 +1.5342 Converged after 28 iterations. Dipole moment: (-56.967885, -58.059499, -0.394303) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.567000) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002305) 1 O ( 0.000000, 0.000000, 0.025147) 2 O ( 0.000000, 0.000000, -0.008192) 3 O ( 0.000000, 0.000000, -0.008189) 4 O ( 0.000000, 0.000000, -0.001903) 5 O ( 0.000000, 0.000000, -0.006695) 6 O ( 0.000000, 0.000000, -0.001457) 7 O ( 0.000000, 0.000000, -0.001462) 8 O ( 0.000000, 0.000000, 0.025475) 9 O ( 0.000000, 0.000000, 0.001392) 10 O ( 0.000000, 0.000000, 0.003637) 11 O ( 0.000000, 0.000000, 0.003558) 12 O ( 0.000000, 0.000000, -0.185740) 13 O ( 0.000000, 0.000000, -0.014085) 14 O ( 0.000000, 0.000000, 0.002311) 15 O ( 0.000000, 0.000000, 0.025139) 16 O ( 0.000000, 0.000000, -0.005168) 17 O ( 0.000000, 0.000000, -0.005163) 18 O ( 0.000000, 0.000000, -0.001833) 19 O ( 0.000000, 0.000000, -0.006691) 20 O ( 0.000000, 0.000000, -0.001058) 21 O ( 0.000000, 0.000000, -0.001068) 22 O ( 0.000000, 0.000000, 0.025385) 23 O ( 0.000000, 0.000000, 0.001552) 24 O ( 0.000000, 0.000000, 0.001630) 25 O ( 0.000000, 0.000000, 0.001669) 26 O ( 0.000000, 0.000000, -0.185718) 27 O ( 0.000000, 0.000000, -0.009996) 28 O ( 0.000000, 0.000000, -0.009805) 29 O ( 0.000000, 0.000000, 0.005112) 30 O ( 0.000000, 0.000000, 0.025398) 31 O ( 0.000000, 0.000000, -0.005187) 32 O ( 0.000000, 0.000000, -0.005183) 33 O ( 0.000000, 0.000000, -0.002998) 34 O ( 0.000000, 0.000000, 0.001920) 35 O ( 0.000000, 0.000000, -0.001066) 36 O ( 0.000000, 0.000000, -0.001076) 37 O ( 0.000000, 0.000000, 0.033869) 38 O ( 0.000000, 0.000000, -0.005787) 39 O ( 0.000000, 0.000000, 0.001656) 40 O ( 0.000000, 0.000000, 0.001695) 41 O ( 0.000000, 0.000000, 0.158441) 42 O ( 0.000000, 0.000000, -0.010029) 43 O ( 0.000000, 0.000000, -0.009858) 44 O ( 0.000000, 0.000000, 0.145031) 45 O ( 0.000000, 0.000000, 0.144912) 46 O ( 0.000000, 0.000000, 0.142216) 47 Ru ( 0.000000, 0.000000, -0.124949) 48 Ru ( 0.000000, 0.000000, 0.606820) 49 Ru ( 0.000000, 0.000000, -0.080685) 50 Ru ( 0.000000, 0.000000, -0.012675) 51 Ru ( 0.000000, 0.000000, 0.126970) 52 Ru ( 0.000000, 0.000000, -0.081679) 53 Ru ( 0.000000, 0.000000, 0.033159) 54 Ru ( 0.000000, 0.000000, -0.940490) 55 Ru ( 0.000000, 0.000000, -0.124323) 56 Ru ( 0.000000, 0.000000, 0.589795) 57 Ru ( 0.000000, 0.000000, -0.080515) 58 Ru ( 0.000000, 0.000000, 0.018047) 59 Ru ( 0.000000, 0.000000, 0.126629) 60 Ru ( 0.000000, 0.000000, 0.082745) 61 Ru ( 0.000000, 0.000000, 0.032805) 62 Ru ( 0.000000, 0.000000, -0.031289) 63 Ru ( 0.000000, 0.000000, 0.590556) 64 Ru ( 0.000000, 0.000000, -0.104216) 65 Ru ( 0.000000, 0.000000, 0.018049) 66 Ru ( 0.000000, 0.000000, -0.090409) 67 Ru ( 0.000000, 0.000000, 0.082749) 68 Ru ( 0.000000, 0.000000, -0.357276) 69 O ( 0.000000, 0.000000, 0.010662) 70 O ( 0.000000, 0.000000, 0.010884) 71 O ( 0.000000, 0.000000, -0.014303) 72 Ni ( 0.000000, 0.000000, 0.469014) 73 Ni ( 0.000000, 0.000000, 0.470760) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +395.061372 Potential: -552.498372 External: +0.000000 XC: -386.863961 Entropy (-ST): -1.670515 Local: +23.941063 -------------------------- Free energy: -522.030413 Extrapolated: -521.195156 Dipole-layer corrected work functions: 5.651732, 6.848012 eV Spin contamination: 3.013191 electrons Fermi level: -6.24987 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.43507 0.28812 -6.30996 0.21529 0 341 -6.33104 0.23083 -6.28735 0.19754 0 342 -6.30431 0.21094 -6.19090 0.11890 0 343 -6.21958 0.14162 -6.17111 0.10423 1 340 -6.37702 0.26033 -6.32148 0.22391 1 341 -6.32036 0.22309 -6.23304 0.15267 1 342 -6.30029 0.20781 -6.18900 0.11745 1 343 -6.27839 0.19028 -6.13647 0.08114 No gap Forces in eV/Ang: 0 O -0.00023 0.02054 -0.35872 1 O 0.00015 0.00678 0.40875 2 O -0.47502 -0.00009 -0.67158 3 O 0.47506 -0.00008 -0.67153 4 O 0.00038 0.00172 0.01030 5 O -0.00113 0.07945 0.44416 6 O -0.00515 -0.00098 -0.07870 7 O 0.00493 -0.00101 -0.07955 8 O -0.00068 -0.02793 0.11027 9 O 0.00074 -0.00658 -0.01684 10 O -0.01405 -0.00033 0.00702 11 O 0.01300 -0.00072 0.00766 12 O 0.00747 0.08123 0.09200 13 O 0.11033 0.00077 -0.01823 14 O -0.00024 -0.02158 -0.35870 15 O 0.00015 -0.00593 0.40893 16 O -0.47881 -0.00089 -0.67388 17 O 0.47887 -0.00084 -0.67388 18 O 0.00042 -0.00214 0.00862 19 O -0.00101 -0.08701 0.44649 20 O -0.03765 -0.00406 -0.05244 21 O 0.03762 -0.00422 -0.05316 22 O -0.00125 0.02220 0.11431 23 O 0.00078 0.00587 -0.01588 24 O 0.02677 0.00294 -0.02578 25 O -0.02533 0.00371 -0.02457 26 O 0.01628 -0.07921 0.08380 27 O 0.04082 0.00386 0.02696 28 O -0.05280 -0.00031 0.02221 29 O -0.00006 -0.00043 -0.34337 30 O -0.00002 -0.00030 0.36698 31 O -0.47894 0.00096 -0.67394 32 O 0.47900 0.00091 -0.67393 33 O 0.00065 -0.00060 0.00063 34 O -0.00226 -0.00225 0.52606 35 O -0.03702 0.00255 -0.05376 36 O 0.03701 0.00274 -0.05439 37 O 0.00078 0.00366 0.13476 38 O 0.00072 -0.00114 -0.00601 39 O 0.02722 -0.00386 -0.02687 40 O -0.02514 -0.00481 -0.02566 41 O 0.00002 0.00172 0.00031 42 O 0.03954 -0.00180 0.02372 43 O -0.04853 0.00240 0.01995 44 O 0.00002 0.01088 1.50356 45 O 0.00002 -0.01062 1.50376 46 O 0.00001 0.00034 1.49466 47 Ru -0.00004 -0.00078 1.67174 48 Ru -0.00022 0.00013 -2.45610 49 Ru -0.00036 0.00880 0.25334 50 Ru 0.00035 0.00047 -0.28884 51 Ru 0.00130 -0.00658 -0.04100 52 Ru 0.00114 -0.00334 -0.02440 53 Ru 0.00286 0.03601 -0.11570 54 Ru 0.00750 -0.00295 -0.05601 55 Ru -0.00004 0.00071 1.67166 56 Ru -0.00008 0.02477 -2.42375 57 Ru -0.00037 -0.01433 0.25447 58 Ru 0.00106 0.04618 -0.31695 59 Ru 0.00104 0.00630 -0.04062 60 Ru -0.00038 0.00132 -0.02428 61 Ru 0.00130 -0.03708 -0.13404 62 Ru -0.00005 -0.00003 1.67714 63 Ru -0.00007 -0.02497 -2.42403 64 Ru -0.00005 0.00010 0.34916 65 Ru 0.00103 -0.04461 -0.31683 66 Ru 0.00007 -0.00047 -0.18278 67 Ru -0.00030 0.00097 -0.02380 68 Ru -0.00097 -0.00092 -0.03017 69 O -0.00402 -0.01820 0.17263 70 O -0.00440 0.00582 0.15030 71 O -0.10675 0.00116 -0.00904 72 Ni -0.00095 -0.02081 -0.02257 73 Ni -0.00159 0.01748 -0.02075 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197415 0.019520 20.161622 ( 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 -0.000757 0.011775 23.362814 ( 0.0000, 0.0000, 0.0000) 9 O 3.196457 0.003085 22.715854 ( 0.0000, 0.0000, 0.0000) 10 O 1.243824 1.552339 21.422897 ( 0.0000, 0.0000, 0.0000) 11 O 5.150555 1.552462 21.422936 ( 0.0000, 0.0000, 0.0000) 12 O -0.013115 0.081773 25.826035 ( 0.0000, 0.0000, 0.0000) 13 O 4.409481 1.553045 24.665331 ( 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 3.197380 3.086671 20.161854 ( 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 -0.000554 3.093677 23.362713 ( 0.0000, 0.0000, 0.0000) 23 O 3.196144 3.103662 22.714009 ( 0.0000, 0.0000, 0.0000) 24 O 1.245514 4.650409 21.411499 ( 0.0000, 0.0000, 0.0000) 25 O 5.148422 4.649988 21.411584 ( 0.0000, 0.0000, 0.0000) 26 O -0.012481 3.022796 25.827145 ( 0.0000, 0.0000, 0.0000) 27 O 4.402825 4.675687 24.677105 ( 0.0000, 0.0000, 0.0000) 28 O 1.988970 4.675181 24.677411 ( 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 3.197474 6.216802 20.157188 ( 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 -0.000447 6.216047 23.320707 ( 0.0000, 0.0000, 0.0000) 38 O 3.197215 6.216182 22.591920 ( 0.0000, 0.0000, 0.0000) 39 O 1.245391 7.782822 21.411772 ( 0.0000, 0.0000, 0.0000) 40 O 5.148495 7.783203 21.411826 ( 0.0000, 0.0000, 0.0000) 41 O -0.001860 6.215082 25.734168 ( 0.0000, 0.0000, 0.0000) 42 O 4.402369 7.753076 24.677408 ( 0.0000, 0.0000, 0.0000) 43 O 1.988745 7.753654 24.677165 ( 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 -0.000613 -0.003103 21.447589 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197142 1.553108 21.465155 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195270 -0.032016 24.919084 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003311 1.552926 24.747391 ( 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 -0.000573 3.109592 21.447378 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196930 4.617703 21.412487 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195581 3.135248 24.921592 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000854 6.216620 21.454425 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196924 7.814916 21.412537 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196024 6.214471 24.438271 ( 0.0000, 0.0000, 0.0000) 69 O 3.195902 3.061868 26.608214 ( 0.0000, 0.0000, 0.0000) 70 O 3.194862 0.042578 26.606179 ( 0.0000, 0.0000, 0.0000) 71 O 1.979809 1.553016 24.668158 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002404 7.744020 24.602420 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002125 4.686701 24.602185 ( 0.0000, 0.0000, 2.8000) 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 16:45:38 -3.71 +inf -521.278899 3 1 +1.7026 iter: 2 16:46:38 -2.89 -2.67 -525.084539 4 1 +1.1184 iter: 3 16:47:37 -2.88 -1.81 -521.206500 4 1 +1.3696 iter: 4 16:48:37 -3.66 -2.52 -521.272428 3 1 +1.4495 iter: 5 16:49:36 -4.09 -2.56 -521.303313 3 1 +1.5366 iter: 6 16:50:36 -3.92 -2.55 -521.173167 3 1 +1.7289 iter: 7 16:51:36 -3.94 -3.12 -521.176466 3 1 +1.6708 iter: 8 16:52:35 -3.99 -3.17 -521.193058 3 1 +1.5370 iter: 9 16:53:35 -3.99 -3.55 -521.212088 3 1 +1.5123 iter: 10 16:54:34 -4.07 -3.01 -521.201483 3 1 +1.4770 iter: 11 16:55:34 -4.55 -3.43 -521.199376 2 1 +1.4585 iter: 12 16:56:34 -4.98 -3.70 -521.199138 2 1 +1.4535 iter: 13 16:57:34 -4.61 -3.72 -521.198004 3 1 +1.4898 iter: 14 16:58:34 -4.83 -3.68 -521.197228 2 1 +1.5000 iter: 15 16:59:33 -5.01 -3.79 -521.196319 3 1 +1.4997 iter: 16 17:00:33 -5.63 -4.14 -521.196606 2 1 +1.4962 iter: 17 17:01:33 -5.90 -4.23 -521.196527 2 1 +1.4868 iter: 18 17:02:33 -6.56 -4.24 -521.196851 2 1 +1.4862 iter: 19 17:03:32 -6.41 -4.20 -521.196722 2 1 +1.4833 iter: 20 17:04:32 -6.10 -4.27 -521.196553 2 1 +1.4859 iter: 21 17:05:32 -6.39 -4.15 -521.196442 2 1 +1.4880 iter: 22 17:06:32 -6.01 -4.28 -521.196477 2 1 +1.4847 iter: 23 17:07:31 -5.90 -4.15 -521.196493 2 1 +1.4738 iter: 24 17:08:31 -6.17 -4.30 -521.197009 2 1 +1.4705 iter: 25 17:09:30 -6.15 -4.22 -521.196691 2 1 +1.4669 iter: 26 17:10:30 -6.62 -4.37 -521.196588 2 1 +1.4679 iter: 27 17:11:30 -7.20 -4.83 -521.196604 2 1 +1.4685 iter: 28 17:12:29 -7.72 -4.92 -521.196585 2 1 +1.4684 Converged after 28 iterations. Dipole moment: (-56.976752, -58.184672, -0.397428) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.476736) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001857) 1 O ( 0.000000, 0.000000, 0.024320) 2 O ( 0.000000, 0.000000, -0.009023) 3 O ( 0.000000, 0.000000, -0.009020) 4 O ( 0.000000, 0.000000, -0.001655) 5 O ( 0.000000, 0.000000, -0.006432) 6 O ( 0.000000, 0.000000, -0.001428) 7 O ( 0.000000, 0.000000, -0.001433) 8 O ( 0.000000, 0.000000, 0.025870) 9 O ( 0.000000, 0.000000, 0.001539) 10 O ( 0.000000, 0.000000, 0.003479) 11 O ( 0.000000, 0.000000, 0.003396) 12 O ( 0.000000, 0.000000, -0.187734) 13 O ( 0.000000, 0.000000, -0.014199) 14 O ( 0.000000, 0.000000, 0.001865) 15 O ( 0.000000, 0.000000, 0.024316) 16 O ( 0.000000, 0.000000, -0.006260) 17 O ( 0.000000, 0.000000, -0.006255) 18 O ( 0.000000, 0.000000, -0.001589) 19 O ( 0.000000, 0.000000, -0.006427) 20 O ( 0.000000, 0.000000, -0.001079) 21 O ( 0.000000, 0.000000, -0.001088) 22 O ( 0.000000, 0.000000, 0.025774) 23 O ( 0.000000, 0.000000, 0.001696) 24 O ( 0.000000, 0.000000, 0.001554) 25 O ( 0.000000, 0.000000, 0.001594) 26 O ( 0.000000, 0.000000, -0.187782) 27 O ( 0.000000, 0.000000, -0.009806) 28 O ( 0.000000, 0.000000, -0.009616) 29 O ( 0.000000, 0.000000, 0.004497) 30 O ( 0.000000, 0.000000, 0.024736) 31 O ( 0.000000, 0.000000, -0.006279) 32 O ( 0.000000, 0.000000, -0.006274) 33 O ( 0.000000, 0.000000, -0.002820) 34 O ( 0.000000, 0.000000, 0.002296) 35 O ( 0.000000, 0.000000, -0.001085) 36 O ( 0.000000, 0.000000, -0.001095) 37 O ( 0.000000, 0.000000, 0.034041) 38 O ( 0.000000, 0.000000, -0.005847) 39 O ( 0.000000, 0.000000, 0.001579) 40 O ( 0.000000, 0.000000, 0.001617) 41 O ( 0.000000, 0.000000, 0.161135) 42 O ( 0.000000, 0.000000, -0.009843) 43 O ( 0.000000, 0.000000, -0.009677) 44 O ( 0.000000, 0.000000, 0.140788) 45 O ( 0.000000, 0.000000, 0.140684) 46 O ( 0.000000, 0.000000, 0.138765) 47 Ru ( 0.000000, 0.000000, -0.135209) 48 Ru ( 0.000000, 0.000000, 0.578869) 49 Ru ( 0.000000, 0.000000, -0.077820) 50 Ru ( 0.000000, 0.000000, -0.010875) 51 Ru ( 0.000000, 0.000000, 0.123169) 52 Ru ( 0.000000, 0.000000, -0.080832) 53 Ru ( 0.000000, 0.000000, 0.032505) 54 Ru ( 0.000000, 0.000000, -0.953064) 55 Ru ( 0.000000, 0.000000, -0.134623) 56 Ru ( 0.000000, 0.000000, 0.570180) 57 Ru ( 0.000000, 0.000000, -0.077679) 58 Ru ( 0.000000, 0.000000, 0.020012) 59 Ru ( 0.000000, 0.000000, 0.122932) 60 Ru ( 0.000000, 0.000000, 0.084078) 61 Ru ( 0.000000, 0.000000, 0.032152) 62 Ru ( 0.000000, 0.000000, -0.051201) 63 Ru ( 0.000000, 0.000000, 0.570765) 64 Ru ( 0.000000, 0.000000, -0.103724) 65 Ru ( 0.000000, 0.000000, 0.020023) 66 Ru ( 0.000000, 0.000000, -0.095316) 67 Ru ( 0.000000, 0.000000, 0.084130) 68 Ru ( 0.000000, 0.000000, -0.358194) 69 O ( 0.000000, 0.000000, 0.010329) 70 O ( 0.000000, 0.000000, 0.010556) 71 O ( 0.000000, 0.000000, -0.014414) 72 Ni ( 0.000000, 0.000000, 0.483142) 73 Ni ( 0.000000, 0.000000, 0.484963) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +394.550210 Potential: -552.093914 External: +0.000000 XC: -386.763078 Entropy (-ST): -1.671798 Local: +23.946095 -------------------------- Free energy: -522.032484 Extrapolated: -521.196585 Dipole-layer corrected work functions: 5.653892, 6.859655 eV Spin contamination: 3.063114 electrons Fermi level: -6.25677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44061 0.28758 -6.31892 0.21685 0 341 -6.33753 0.23053 -6.29226 0.19593 0 342 -6.31065 0.21051 -6.19904 0.11985 0 343 -6.22500 0.14041 -6.17789 0.10414 1 340 -6.38269 0.25963 -6.32701 0.22290 1 341 -6.32719 0.22304 -6.24264 0.15491 1 342 -6.30570 0.20664 -6.19796 0.11902 1 343 -6.27991 0.18586 -6.14579 0.08264 No gap Forces in eV/Ang: 0 O -0.00023 0.02031 -0.36173 1 O 0.00014 0.00750 0.40974 2 O -0.47185 -0.00008 -0.67172 3 O 0.47190 -0.00008 -0.67167 4 O 0.00029 0.00188 0.00059 5 O -0.00111 0.07936 0.44285 6 O -0.00504 -0.00100 -0.07656 7 O 0.00482 -0.00102 -0.07736 8 O -0.00078 -0.03523 0.06423 9 O 0.00056 -0.00296 -0.00668 10 O -0.00969 -0.00013 0.00520 11 O 0.00931 -0.00054 0.00569 12 O 0.00733 0.07381 0.09155 13 O 0.05576 0.00021 -0.01579 14 O -0.00024 -0.02139 -0.36171 15 O 0.00014 -0.00667 0.40986 16 O -0.47667 -0.00078 -0.67407 17 O 0.47673 -0.00073 -0.67407 18 O 0.00032 -0.00236 0.00016 19 O -0.00095 -0.08700 0.44514 20 O -0.03751 -0.00410 -0.05014 21 O 0.03748 -0.00428 -0.05084 22 O -0.00097 0.02884 0.06618 23 O 0.00054 0.00222 -0.00563 24 O 0.01590 0.00214 -0.01429 25 O -0.01477 0.00280 -0.01362 26 O 0.01633 -0.07241 0.08437 27 O 0.01879 0.00554 0.01851 28 O -0.02662 0.00238 0.01337 29 O -0.00006 -0.00043 -0.34598 30 O -0.00003 -0.00030 0.37009 31 O -0.47678 0.00085 -0.67413 32 O 0.47683 0.00080 -0.67413 33 O 0.00046 -0.00040 -0.00838 34 O -0.00226 -0.00232 0.51939 35 O -0.03691 0.00261 -0.05136 36 O 0.03691 0.00281 -0.05198 37 O 0.00075 0.00287 0.03953 38 O 0.00032 -0.00069 -0.01244 39 O 0.01625 -0.00289 -0.01500 40 O -0.01468 -0.00362 -0.01432 41 O -0.00013 0.00144 -0.00202 42 O 0.01766 -0.00397 0.01564 43 O -0.02433 -0.00055 0.01194 44 O 0.00002 0.00991 1.50164 45 O 0.00002 -0.00962 1.50179 46 O 0.00001 0.00033 1.49122 47 Ru -0.00004 -0.00040 1.66245 48 Ru -0.00023 0.00014 -2.45660 49 Ru -0.00036 0.00827 0.24989 50 Ru 0.00035 0.00050 -0.29043 51 Ru 0.00065 -0.01832 0.00203 52 Ru 0.00043 -0.00127 0.00209 53 Ru 0.00062 0.01856 -0.02028 54 Ru 0.00306 -0.00139 0.04316 55 Ru -0.00004 0.00033 1.66237 56 Ru -0.00007 0.02391 -2.42724 57 Ru -0.00037 -0.01384 0.25081 58 Ru 0.00107 0.04411 -0.32113 59 Ru 0.00054 0.01743 0.00231 60 Ru 0.00010 0.00168 -0.00381 61 Ru -0.00089 -0.01913 -0.02411 62 Ru -0.00005 -0.00002 1.66810 63 Ru -0.00006 -0.02411 -2.42747 64 Ru -0.00002 0.00014 0.34456 65 Ru 0.00103 -0.04251 -0.32098 66 Ru 0.00065 -0.00010 -0.04047 67 Ru 0.00023 -0.00174 -0.00318 68 Ru -0.00281 -0.00019 -0.00515 69 O -0.00321 -0.01197 0.06258 70 O -0.00342 0.00278 0.05712 71 O -0.04739 -0.00041 -0.01220 72 Ni -0.00081 -0.02285 -0.00516 73 Ni -0.00142 0.02160 -0.00396 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197424 0.019529 20.161907 ( 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 -0.000777 0.009721 23.364085 ( 0.0000, 0.0000, 0.0000) 9 O 3.196474 0.002890 22.715533 ( 0.0000, 0.0000, 0.0000) 10 O 1.243573 1.552338 21.423008 ( 0.0000, 0.0000, 0.0000) 11 O 5.150805 1.552443 21.423070 ( 0.0000, 0.0000, 0.0000) 12 O -0.012899 0.084111 25.829394 ( 0.0000, 0.0000, 0.0000) 13 O 4.410659 1.553056 24.664299 ( 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 3.197389 3.086645 20.162123 ( 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 -0.000585 3.095590 23.364051 ( 0.0000, 0.0000, 0.0000) 23 O 3.196164 3.103807 22.713710 ( 0.0000, 0.0000, 0.0000) 24 O 1.245864 4.650472 21.411120 ( 0.0000, 0.0000, 0.0000) 25 O 5.148113 4.650070 21.411229 ( 0.0000, 0.0000, 0.0000) 26 O -0.011981 3.020484 25.830318 ( 0.0000, 0.0000, 0.0000) 27 O 4.403016 4.675841 24.677677 ( 0.0000, 0.0000, 0.0000) 28 O 1.988503 4.675226 24.677786 ( 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 3.197489 6.216789 20.157304 ( 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 -0.000417 6.216117 23.321099 ( 0.0000, 0.0000, 0.0000) 38 O 3.197217 6.216170 22.591869 ( 0.0000, 0.0000, 0.0000) 39 O 1.245748 7.782734 21.411371 ( 0.0000, 0.0000, 0.0000) 40 O 5.148190 7.783097 21.411449 ( 0.0000, 0.0000, 0.0000) 41 O -0.001854 6.215110 25.734011 ( 0.0000, 0.0000, 0.0000) 42 O 4.402562 7.752966 24.677871 ( 0.0000, 0.0000, 0.0000) 43 O 1.988346 7.753631 24.677495 ( 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 -0.000591 -0.003658 21.447339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197151 1.553070 21.464957 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195283 -0.031664 24.919021 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003233 1.552890 24.749258 ( 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 -0.000557 3.110117 21.447139 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196945 4.617659 21.412285 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195553 3.134886 24.921443 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000829 6.216613 21.453007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196942 7.814953 21.412341 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195927 6.214468 24.437815 ( 0.0000, 0.0000, 0.0000) 69 O 3.195784 3.061504 26.609839 ( 0.0000, 0.0000, 0.0000) 70 O 3.194735 0.042603 26.607702 ( 0.0000, 0.0000, 0.0000) 71 O 1.978798 1.553020 24.667269 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002431 7.743445 24.602589 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002177 4.687249 24.602381 ( 0.0000, 0.0000, 2.8000) 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 17:14:43 -3.76 +inf -521.279959 3 1 +1.5328 iter: 2 17:15:43 -2.63 -2.64 -530.035947 3 1 +0.8951 iter: 3 17:16:43 -2.64 -1.64 -521.119677 4 1 +1.2351 iter: 4 17:17:43 -3.28 -2.81 -521.164753 3 1 +1.3747 iter: 5 17:18:43 -3.65 -3.51 -521.189963 3 1 +1.4067 iter: 6 17:19:43 -3.95 -3.57 -521.198725 3 1 +1.4488 iter: 7 17:20:42 -4.38 -3.48 -521.198059 3 1 +1.4426 iter: 8 17:21:42 -4.96 -3.64 -521.198230 3 1 +1.4388 iter: 9 17:22:41 -5.39 -3.94 -521.199028 3 1 +1.4476 iter: 10 17:23:41 -5.73 -3.67 -521.198333 2 1 +1.4468 iter: 11 17:24:40 -6.21 -4.11 -521.197593 3 1 +1.4459 iter: 12 17:25:40 -6.54 -4.07 -521.197731 2 1 +1.4492 iter: 13 17:26:40 -6.78 -4.20 -521.197596 2 1 +1.4475 iter: 14 17:27:40 -7.04 -4.13 -521.197632 2 1 +1.4479 iter: 15 17:28:40 -7.37 -4.30 -521.197671 2 1 +1.4469 iter: 16 17:29:40 -6.98 -4.35 -521.197578 2 1 +1.4449 iter: 17 17:30:40 -6.51 -4.02 -521.197373 2 1 +1.4472 iter: 18 17:31:40 -6.53 -4.30 -521.197444 2 1 +1.4447 iter: 19 17:32:39 -6.86 -4.61 -521.197380 2 1 +1.4422 iter: 20 17:33:39 -7.29 -4.40 -521.197549 2 1 +1.4434 iter: 21 17:34:39 -7.56 -4.69 -521.197553 2 1 +1.4418 Converged after 21 iterations. Dipole moment: (-57.020619, -58.103506, -0.398602) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.445065) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001688) 1 O ( 0.000000, 0.000000, 0.024097) 2 O ( 0.000000, 0.000000, -0.009253) 3 O ( 0.000000, 0.000000, -0.009251) 4 O ( 0.000000, 0.000000, -0.001562) 5 O ( 0.000000, 0.000000, -0.006269) 6 O ( 0.000000, 0.000000, -0.001395) 7 O ( 0.000000, 0.000000, -0.001399) 8 O ( 0.000000, 0.000000, 0.025959) 9 O ( 0.000000, 0.000000, 0.001599) 10 O ( 0.000000, 0.000000, 0.003365) 11 O ( 0.000000, 0.000000, 0.003281) 12 O ( 0.000000, 0.000000, -0.187712) 13 O ( 0.000000, 0.000000, -0.014154) 14 O ( 0.000000, 0.000000, 0.001694) 15 O ( 0.000000, 0.000000, 0.024095) 16 O ( 0.000000, 0.000000, -0.006711) 17 O ( 0.000000, 0.000000, -0.006706) 18 O ( 0.000000, 0.000000, -0.001500) 19 O ( 0.000000, 0.000000, -0.006263) 20 O ( 0.000000, 0.000000, -0.001069) 21 O ( 0.000000, 0.000000, -0.001078) 22 O ( 0.000000, 0.000000, 0.025872) 23 O ( 0.000000, 0.000000, 0.001748) 24 O ( 0.000000, 0.000000, 0.001494) 25 O ( 0.000000, 0.000000, 0.001533) 26 O ( 0.000000, 0.000000, -0.187772) 27 O ( 0.000000, 0.000000, -0.009614) 28 O ( 0.000000, 0.000000, -0.009424) 29 O ( 0.000000, 0.000000, 0.004156) 30 O ( 0.000000, 0.000000, 0.024575) 31 O ( 0.000000, 0.000000, -0.006729) 32 O ( 0.000000, 0.000000, -0.006724) 33 O ( 0.000000, 0.000000, -0.002723) 34 O ( 0.000000, 0.000000, 0.002429) 35 O ( 0.000000, 0.000000, -0.001075) 36 O ( 0.000000, 0.000000, -0.001085) 37 O ( 0.000000, 0.000000, 0.034310) 38 O ( 0.000000, 0.000000, -0.005834) 39 O ( 0.000000, 0.000000, 0.001519) 40 O ( 0.000000, 0.000000, 0.001554) 41 O ( 0.000000, 0.000000, 0.160737) 42 O ( 0.000000, 0.000000, -0.009642) 43 O ( 0.000000, 0.000000, -0.009478) 44 O ( 0.000000, 0.000000, 0.138750) 45 O ( 0.000000, 0.000000, 0.138654) 46 O ( 0.000000, 0.000000, 0.137175) 47 Ru ( 0.000000, 0.000000, -0.137826) 48 Ru ( 0.000000, 0.000000, 0.566912) 49 Ru ( 0.000000, 0.000000, -0.075773) 50 Ru ( 0.000000, 0.000000, -0.010457) 51 Ru ( 0.000000, 0.000000, 0.120577) 52 Ru ( 0.000000, 0.000000, -0.079953) 53 Ru ( 0.000000, 0.000000, 0.032148) 54 Ru ( 0.000000, 0.000000, -0.953460) 55 Ru ( 0.000000, 0.000000, -0.137289) 56 Ru ( 0.000000, 0.000000, 0.563046) 57 Ru ( 0.000000, 0.000000, -0.075649) 58 Ru ( 0.000000, 0.000000, 0.020808) 59 Ru ( 0.000000, 0.000000, 0.120376) 60 Ru ( 0.000000, 0.000000, 0.084279) 61 Ru ( 0.000000, 0.000000, 0.031819) 62 Ru ( 0.000000, 0.000000, -0.061748) 63 Ru ( 0.000000, 0.000000, 0.563551) 64 Ru ( 0.000000, 0.000000, -0.102564) 65 Ru ( 0.000000, 0.000000, 0.020826) 66 Ru ( 0.000000, 0.000000, -0.098270) 67 Ru ( 0.000000, 0.000000, 0.084355) 68 Ru ( 0.000000, 0.000000, -0.356844) 69 O ( 0.000000, 0.000000, 0.010100) 70 O ( 0.000000, 0.000000, 0.010309) 71 O ( 0.000000, 0.000000, -0.014369) 72 Ni ( 0.000000, 0.000000, 0.489693) 73 Ni ( 0.000000, 0.000000, 0.491466) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +394.017332 Potential: -551.670392 External: +0.000000 XC: -386.663712 Entropy (-ST): -1.672960 Local: +23.955698 -------------------------- Free energy: -522.034033 Extrapolated: -521.197553 Dipole-layer corrected work functions: 5.654517, 6.863841 eV Spin contamination: 3.076324 electrons Fermi level: -6.25918 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44182 0.28711 -6.32243 0.21768 0 341 -6.33969 0.23035 -6.29495 0.19617 0 342 -6.31512 0.21210 -6.20163 0.11999 0 343 -6.22635 0.13955 -6.18024 0.10410 1 340 -6.38523 0.25971 -6.32869 0.22237 1 341 -6.32985 0.22322 -6.24590 0.15562 1 342 -6.30670 0.20554 -6.20145 0.11985 1 343 -6.27984 0.18382 -6.14932 0.08334 No gap Forces in eV/Ang: 0 O -0.00023 0.02033 -0.36097 1 O 0.00014 0.00781 0.40936 2 O -0.47051 -0.00008 -0.67146 3 O 0.47055 -0.00007 -0.67142 4 O 0.00023 0.00353 -0.00889 5 O -0.00108 0.07847 0.44174 6 O -0.00596 -0.00101 -0.07584 7 O 0.00576 -0.00103 -0.07661 8 O -0.00145 -0.02526 0.04300 9 O 0.00065 -0.00154 -0.00295 10 O -0.01220 -0.00029 0.00914 11 O 0.01261 -0.00064 0.00916 12 O 0.01135 0.05606 0.06425 13 O 0.01624 -0.00088 -0.00072 14 O -0.00022 -0.02142 -0.36097 15 O 0.00014 -0.00699 0.40946 16 O -0.47580 -0.00054 -0.67380 17 O 0.47585 -0.00050 -0.67379 18 O 0.00032 -0.00424 -0.00844 19 O -0.00093 -0.08616 0.44405 20 O -0.03809 -0.00404 -0.04961 21 O 0.03806 -0.00420 -0.05028 22 O -0.00139 0.02234 0.04267 23 O 0.00061 0.00109 -0.00163 24 O 0.00999 0.00166 -0.01593 25 O -0.00926 0.00239 -0.01572 26 O 0.01752 -0.05459 0.05749 27 O 0.00538 0.00216 0.01672 28 O -0.00913 0.00003 0.01137 29 O -0.00005 -0.00046 -0.34490 30 O -0.00003 -0.00030 0.37088 31 O -0.47589 0.00061 -0.67386 32 O 0.47594 0.00056 -0.67385 33 O 0.00036 -0.00029 -0.01533 34 O -0.00216 -0.00243 0.51135 35 O -0.03749 0.00254 -0.05080 36 O 0.03750 0.00272 -0.05139 37 O 0.00043 0.00128 -0.00552 38 O 0.00036 -0.00065 -0.01917 39 O 0.01043 -0.00237 -0.01662 40 O -0.00948 -0.00309 -0.01641 41 O -0.00026 0.00142 0.00372 42 O 0.00512 -0.00166 0.01488 43 O -0.00908 0.00122 0.01125 44 O 0.00002 0.00922 1.50050 45 O 0.00002 -0.00892 1.50062 46 O 0.00001 0.00032 1.48922 47 Ru -0.00003 -0.00031 1.66329 48 Ru -0.00023 0.00015 -2.45614 49 Ru -0.00036 0.00825 0.24778 50 Ru 0.00031 0.00053 -0.29101 51 Ru 0.00038 -0.00491 0.02159 52 Ru 0.00041 -0.00056 0.00416 53 Ru 0.00031 0.01354 0.03211 54 Ru 0.00312 -0.00184 0.01164 55 Ru -0.00003 0.00024 1.66322 56 Ru -0.00006 0.02363 -2.42860 57 Ru -0.00036 -0.01384 0.24874 58 Ru 0.00099 0.04183 -0.32456 59 Ru 0.00013 0.00422 0.02244 60 Ru 0.00021 0.00705 -0.00005 61 Ru -0.00073 -0.01305 0.03582 62 Ru -0.00004 -0.00002 1.66873 63 Ru -0.00006 -0.02385 -2.42882 64 Ru -0.00001 0.00010 0.34224 65 Ru 0.00098 -0.04022 -0.32444 66 Ru 0.00044 -0.00013 -0.00555 67 Ru 0.00038 -0.00768 0.00049 68 Ru -0.00400 -0.00012 0.00674 69 O -0.00273 -0.01399 -0.01992 70 O -0.00268 0.00640 -0.01448 71 O -0.01309 -0.00211 -0.00014 72 Ni -0.00123 -0.01100 0.00423 73 Ni -0.00183 0.01055 0.00450 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O 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 3.197441 0.019615 20.161928 ( 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 -0.000838 0.005831 23.365886 ( 0.0000, 0.0000, 0.0000) 9 O 3.196510 0.002598 22.714988 ( 0.0000, 0.0000, 0.0000) 10 O 1.242990 1.552331 21.423326 ( 0.0000, 0.0000, 0.0000) 11 O 5.151409 1.552402 21.423422 ( 0.0000, 0.0000, 0.0000) 12 O -0.012358 0.088244 25.835334 ( 0.0000, 0.0000, 0.0000) 13 O 4.411807 1.553054 24.662684 ( 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 3.197407 3.086520 20.162143 ( 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 -0.000659 3.099269 23.365927 ( 0.0000, 0.0000, 0.0000) 23 O 3.196206 3.104008 22.713203 ( 0.0000, 0.0000, 0.0000) 24 O 1.246410 4.650590 21.410297 ( 0.0000, 0.0000, 0.0000) 25 O 5.147638 4.650226 21.410442 ( 0.0000, 0.0000, 0.0000) 26 O -0.010960 3.016378 25.835935 ( 0.0000, 0.0000, 0.0000) 27 O 4.402979 4.676027 24.678762 ( 0.0000, 0.0000, 0.0000) 28 O 1.988109 4.675226 24.678474 ( 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 3.197514 6.216766 20.157080 ( 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 -0.000363 6.216212 23.320355 ( 0.0000, 0.0000, 0.0000) 38 O 3.197220 6.216149 22.591371 ( 0.0000, 0.0000, 0.0000) 39 O 1.246309 7.782568 21.410505 ( 0.0000, 0.0000, 0.0000) 40 O 5.147715 7.782898 21.410618 ( 0.0000, 0.0000, 0.0000) 41 O -0.001844 6.215163 25.733809 ( 0.0000, 0.0000, 0.0000) 42 O 4.402551 7.752831 24.678768 ( 0.0000, 0.0000, 0.0000) 43 O 1.988024 7.753656 24.678128 ( 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 -0.000554 -0.004282 21.447448 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197171 1.553012 21.464849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195301 -0.031115 24.919951 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003079 1.552808 24.751830 ( 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 -0.000536 3.110688 21.447285 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196976 4.617741 21.412012 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195503 3.134348 24.922363 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000786 6.216601 21.451143 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196980 7.814841 21.412075 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195706 6.214463 24.437400 ( 0.0000, 0.0000, 0.0000) 69 O 3.195562 3.060706 26.611084 ( 0.0000, 0.0000, 0.0000) 70 O 3.194502 0.042767 26.608994 ( 0.0000, 0.0000, 0.0000) 71 O 1.977892 1.552981 24.665806 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002497 7.742629 24.603186 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002291 4.688035 24.603001 ( 0.0000, 0.0000, 2.8000) 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 17:36:51 -3.46 +inf -521.214891 3 1 +1.4103 iter: 2 17:37:51 -3.21 -2.95 -523.135216 3 1 +1.8063 iter: 3 17:38:51 -3.18 -1.93 -521.189629 3 1 +1.4275 iter: 4 17:39:51 -3.92 -3.33 -521.200122 3 1 +1.4002 iter: 5 17:40:51 -4.35 -3.59 -521.200699 2 1 +1.4112 iter: 6 17:41:50 -4.70 -3.68 -521.199574 3 1 +1.4145 iter: 7 17:42:50 -5.09 -3.91 -521.200041 3 1 +1.4270 iter: 8 17:43:49 -5.44 -3.89 -521.199920 3 1 +1.4409 iter: 9 17:44:49 -5.72 -3.69 -521.199160 2 1 +1.4320 iter: 10 17:45:48 -5.90 -3.77 -521.199597 2 1 +1.4423 iter: 11 17:46:48 -6.34 -3.83 -521.199757 2 1 +1.4469 iter: 12 17:47:48 -6.45 -3.88 -521.199195 3 1 +1.4399 iter: 13 17:48:47 -6.63 -4.08 -521.199225 2 1 +1.4364 iter: 14 17:49:47 -6.50 -4.16 -521.199066 2 1 +1.4341 iter: 15 17:50:47 -6.62 -4.05 -521.199099 2 1 +1.4291 iter: 16 17:51:47 -6.55 -4.22 -521.199343 2 1 +1.4328 iter: 17 17:52:47 -6.58 -4.12 -521.199043 2 1 +1.4323 iter: 18 17:53:47 -6.58 -4.29 -521.199333 2 1 +1.4372 iter: 19 17:54:46 -6.76 -4.30 -521.199131 2 1 +1.4375 iter: 20 17:55:47 -7.37 -4.31 -521.199178 2 1 +1.4360 iter: 21 17:56:47 -7.25 -4.42 -521.199232 2 1 +1.4343 iter: 22 17:57:47 -6.82 -4.25 -521.199100 2 1 +1.4317 iter: 23 17:58:47 -6.86 -4.40 -521.199135 2 1 +1.4330 iter: 24 17:59:47 -7.19 -4.74 -521.199126 2 1 +1.4325 iter: 25 18:00:47 -7.53 -4.84 -521.199211 2 1 +1.4320 Converged after 25 iterations. Dipole moment: (-57.111452, -57.963626, -0.399323) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.432622) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001631) 1 O ( 0.000000, 0.000000, 0.024034) 2 O ( 0.000000, 0.000000, -0.009491) 3 O ( 0.000000, 0.000000, -0.009488) 4 O ( 0.000000, 0.000000, -0.001513) 5 O ( 0.000000, 0.000000, -0.006289) 6 O ( 0.000000, 0.000000, -0.001370) 7 O ( 0.000000, 0.000000, -0.001374) 8 O ( 0.000000, 0.000000, 0.026721) 9 O ( 0.000000, 0.000000, 0.001680) 10 O ( 0.000000, 0.000000, 0.003269) 11 O ( 0.000000, 0.000000, 0.003185) 12 O ( 0.000000, 0.000000, -0.190583) 13 O ( 0.000000, 0.000000, -0.014184) 14 O ( 0.000000, 0.000000, 0.001636) 15 O ( 0.000000, 0.000000, 0.024032) 16 O ( 0.000000, 0.000000, -0.007127) 17 O ( 0.000000, 0.000000, -0.007122) 18 O ( 0.000000, 0.000000, -0.001451) 19 O ( 0.000000, 0.000000, -0.006285) 20 O ( 0.000000, 0.000000, -0.001056) 21 O ( 0.000000, 0.000000, -0.001064) 22 O ( 0.000000, 0.000000, 0.026650) 23 O ( 0.000000, 0.000000, 0.001823) 24 O ( 0.000000, 0.000000, 0.001457) 25 O ( 0.000000, 0.000000, 0.001495) 26 O ( 0.000000, 0.000000, -0.190639) 27 O ( 0.000000, 0.000000, -0.009521) 28 O ( 0.000000, 0.000000, -0.009334) 29 O ( 0.000000, 0.000000, 0.004009) 30 O ( 0.000000, 0.000000, 0.024572) 31 O ( 0.000000, 0.000000, -0.007144) 32 O ( 0.000000, 0.000000, -0.007139) 33 O ( 0.000000, 0.000000, -0.002683) 34 O ( 0.000000, 0.000000, 0.002526) 35 O ( 0.000000, 0.000000, -0.001062) 36 O ( 0.000000, 0.000000, -0.001070) 37 O ( 0.000000, 0.000000, 0.035125) 38 O ( 0.000000, 0.000000, -0.005796) 39 O ( 0.000000, 0.000000, 0.001484) 40 O ( 0.000000, 0.000000, 0.001513) 41 O ( 0.000000, 0.000000, 0.162282) 42 O ( 0.000000, 0.000000, -0.009542) 43 O ( 0.000000, 0.000000, -0.009388) 44 O ( 0.000000, 0.000000, 0.138928) 45 O ( 0.000000, 0.000000, 0.138834) 46 O ( 0.000000, 0.000000, 0.137673) 47 Ru ( 0.000000, 0.000000, -0.140412) 48 Ru ( 0.000000, 0.000000, 0.565298) 49 Ru ( 0.000000, 0.000000, -0.075252) 50 Ru ( 0.000000, 0.000000, -0.010197) 51 Ru ( 0.000000, 0.000000, 0.119162) 52 Ru ( 0.000000, 0.000000, -0.078890) 53 Ru ( 0.000000, 0.000000, 0.031717) 54 Ru ( 0.000000, 0.000000, -0.963005) 55 Ru ( 0.000000, 0.000000, -0.139916) 56 Ru ( 0.000000, 0.000000, 0.564777) 57 Ru ( 0.000000, 0.000000, -0.075140) 58 Ru ( 0.000000, 0.000000, 0.021586) 59 Ru ( 0.000000, 0.000000, 0.118950) 60 Ru ( 0.000000, 0.000000, 0.084523) 61 Ru ( 0.000000, 0.000000, 0.031382) 62 Ru ( 0.000000, 0.000000, -0.070392) 63 Ru ( 0.000000, 0.000000, 0.565241) 64 Ru ( 0.000000, 0.000000, -0.102453) 65 Ru ( 0.000000, 0.000000, 0.021608) 66 Ru ( 0.000000, 0.000000, -0.100525) 67 Ru ( 0.000000, 0.000000, 0.084608) 68 Ru ( 0.000000, 0.000000, -0.354820) 69 O ( 0.000000, 0.000000, 0.010208) 70 O ( 0.000000, 0.000000, 0.010416) 71 O ( 0.000000, 0.000000, -0.014394) 72 Ni ( 0.000000, 0.000000, 0.496151) 73 Ni ( 0.000000, 0.000000, 0.497885) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +393.710215 Potential: -551.433258 External: +0.000000 XC: -386.601396 Entropy (-ST): -1.672372 Local: +23.961414 -------------------------- Free energy: -522.035397 Extrapolated: -521.199211 Dipole-layer corrected work functions: 5.654200, 6.865713 eV Spin contamination: 3.107397 electrons Fermi level: -6.25996 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44234 0.28701 -6.32439 0.21858 0 341 -6.33965 0.22978 -6.29441 0.19510 0 342 -6.31839 0.21402 -6.20347 0.12080 0 343 -6.22732 0.13971 -6.18085 0.10398 1 340 -6.38623 0.25983 -6.32722 0.22070 1 341 -6.33007 0.22282 -6.24774 0.15650 1 342 -6.30601 0.20438 -6.20317 0.12058 1 343 -6.27992 0.18325 -6.15082 0.08378 No gap Forces in eV/Ang: 0 O -0.00022 0.02053 -0.36184 1 O 0.00014 0.00813 0.40907 2 O -0.47027 -0.00008 -0.67174 3 O 0.47032 -0.00007 -0.67170 4 O 0.00018 0.00446 -0.01090 5 O -0.00101 0.07867 0.44455 6 O -0.00561 -0.00103 -0.07626 7 O 0.00544 -0.00104 -0.07697 8 O -0.00330 0.00557 0.02260 9 O 0.00077 -0.00033 0.00254 10 O -0.00958 -0.00054 0.01667 11 O 0.01071 -0.00071 0.01579 12 O 0.01411 0.02631 0.01297 13 O -0.02543 -0.00191 0.01533 14 O -0.00018 -0.02164 -0.36185 15 O 0.00013 -0.00730 0.40912 16 O -0.47588 -0.00035 -0.67408 17 O 0.47593 -0.00031 -0.67407 18 O 0.00029 -0.00534 -0.01010 19 O -0.00087 -0.08648 0.44699 20 O -0.03737 -0.00398 -0.04990 21 O 0.03736 -0.00413 -0.05051 22 O -0.00249 -0.00700 0.02188 23 O 0.00063 0.00028 0.00412 24 O 0.00109 -0.00161 -0.01547 25 O -0.00119 -0.00083 -0.01606 26 O 0.01588 -0.02783 0.01401 27 O -0.00041 -0.00201 0.01538 28 O 0.00158 -0.00274 0.01111 29 O -0.00004 -0.00048 -0.34493 30 O -0.00004 -0.00029 0.37153 31 O -0.47597 0.00042 -0.67414 32 O 0.47602 0.00037 -0.67414 33 O 0.00018 -0.00024 -0.01646 34 O -0.00199 -0.00261 0.50273 35 O -0.03677 0.00245 -0.05108 36 O 0.03679 0.00262 -0.05162 37 O -0.00018 -0.00054 -0.02398 38 O 0.00037 -0.00048 -0.00592 39 O 0.00146 0.00124 -0.01571 40 O -0.00156 0.00054 -0.01618 41 O -0.00039 0.00125 0.00625 42 O 0.00054 0.00117 0.01579 43 O -0.00067 0.00335 0.01272 44 O 0.00002 0.00876 1.50029 45 O 0.00002 -0.00845 1.50040 46 O 0.00001 0.00032 1.48834 47 Ru -0.00002 -0.00020 1.66096 48 Ru -0.00023 0.00015 -2.45381 49 Ru -0.00036 0.00806 0.24750 50 Ru 0.00024 0.00063 -0.28828 51 Ru -0.00000 -0.00449 0.04048 52 Ru 0.00041 0.00049 0.00834 53 Ru -0.00063 -0.00237 0.03829 54 Ru 0.00193 -0.00162 0.01461 55 Ru -0.00002 0.00013 1.66089 56 Ru -0.00005 0.02334 -2.42775 57 Ru -0.00035 -0.01372 0.24866 58 Ru 0.00086 0.03833 -0.32620 59 Ru -0.00026 0.00367 0.04145 60 Ru 0.00033 0.00323 0.00341 61 Ru -0.00114 0.00277 0.04065 62 Ru -0.00003 -0.00002 1.66590 63 Ru -0.00005 -0.02356 -2.42798 64 Ru 0.00000 0.00005 0.34043 65 Ru 0.00088 -0.03671 -0.32616 66 Ru 0.00021 0.00002 0.03501 67 Ru 0.00051 -0.00476 0.00384 68 Ru -0.00437 0.00079 0.00793 69 O -0.00268 -0.01856 -0.04330 70 O -0.00226 0.01088 -0.03764 71 O 0.02023 -0.00286 0.01125 72 Ni -0.00149 -0.00890 0.01783 73 Ni -0.00178 0.00911 0.01698 Writing to Ni-AC2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 20.735 20.735 0.1% | Symmetrize density: 0.000 0.000 0.0% | Forces: 86.296 86.296 0.3% | Hamiltonian: 3.949 0.003 0.0% | Atomic: 0.003 0.003 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.003 0.003 0.0% | Communicate: 2.092 2.092 0.0% | Hartree integrate/restrict: 0.025 0.025 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.937 0.344 0.0% | Communicate bwd 0: 0.156 0.156 0.0% | Communicate bwd 1: 0.133 0.133 0.0% | Communicate fwd 0: 0.101 0.101 0.0% | Communicate fwd 1: 0.114 0.114 0.0% | fft: 0.043 0.043 0.0% | fft2: 0.047 0.047 0.0% | XC 3D grid: 0.882 0.882 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 46.398 4.157 0.0% | LCAO eigensolver: 22.560 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.728 7.728 0.0% | Orbital Layouts: 14.754 14.754 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.056 0.056 0.0% | LCAO to grid: 16.522 16.522 0.1% | Set positions (LCAO WFS): 3.159 2.490 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.353 0.353 0.0% | mktci: 0.310 0.310 0.0% | Redistribute: 0.006 0.006 0.0% | SCF-cycle: 27131.927 1437.933 5.2% |-| Davidson: 25308.229 4143.038 15.0% |-----| Apply hamiltonian: 633.364 633.364 2.3% || Subspace diag: 3893.847 0.226 0.0% | calc_h_matrix: 1387.658 934.000 3.4% || Apply hamiltonian: 453.658 453.658 1.6% || diagonalize: 292.203 292.203 1.1% | rotate_psi: 2213.760 2213.760 8.0% |--| calc. matrices: 10079.812 7229.415 26.2% |---------| Apply hamiltonian: 2850.397 2850.397 10.3% |---| diagonalize: 2170.323 2170.323 7.9% |--| rotate_psi: 4387.845 4387.845 15.9% |-----| Density: 60.224 0.013 0.0% | Atomic density matrices: 8.196 8.196 0.0% | Mix: 2.733 2.733 0.0% | Multipole moments: 0.922 0.922 0.0% | Pseudo density: 48.360 48.345 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 289.397 0.242 0.0% | Atomic: 0.213 0.209 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.251 0.251 0.0% | Communicate: 147.604 147.604 0.5% | Hartree integrate/restrict: 1.944 1.944 0.0% | Poisson: 70.514 26.098 0.1% | Communicate bwd 0: 11.714 11.714 0.0% | Communicate bwd 1: 10.005 10.005 0.0% | Communicate fwd 0: 7.694 7.694 0.0% | Communicate fwd 1: 8.220 8.220 0.0% | fft: 3.246 3.246 0.0% | fft2: 3.538 3.538 0.0% | XC 3D grid: 68.343 68.343 0.2% | vbar: 0.285 0.285 0.0% | Orthonormalize: 36.144 0.005 0.0% | calc_s_matrix: 5.959 5.959 0.0% | inverse-cholesky: 15.663 15.663 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 14.516 14.516 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 255.597 255.597 0.9% | ------------------------------------------------------------------- Total: 27544.909 100.0% Memory usage: 527.36 MiB Date: Fri Jun 10 18:01:03 2022