___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node251.cluster Date: Mon Jun 6 06:05:22 2022 Arch: x86_64 Pid: 19468 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: 105.83 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 O Ni O O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200864 -0.015619 20.177020 ( 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 -0.005569 0.136033 23.259763 ( 0.0000, 0.0000, 0.0000) 9 O 3.198137 0.007703 22.719562 ( 0.0000, 0.0000, 0.0000) 10 O 1.263597 1.551674 21.341364 ( 0.0000, 0.0000, 0.0000) 11 O 5.136416 1.551847 21.338852 ( 0.0000, 0.0000, 0.0000) 12 O -0.010058 0.035364 25.721172 ( 0.0000, 0.0000, 0.0000) 13 O 4.405458 1.551108 24.642983 ( 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 3.200706 3.120203 20.178910 ( 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 -0.005551 2.967786 23.258458 ( 0.0000, 0.0000, 0.0000) 23 O 3.198360 3.095534 22.714811 ( 0.0000, 0.0000, 0.0000) 24 O 1.246275 4.667658 21.443758 ( 0.0000, 0.0000, 0.0000) 25 O 5.155926 4.666627 21.441811 ( 0.0000, 0.0000, 0.0000) 26 O -0.011929 3.069028 25.717301 ( 0.0000, 0.0000, 0.0000) 27 O 4.435620 4.668896 24.626458 ( 0.0000, 0.0000, 0.0000) 28 O 1.938133 4.667069 24.629297 ( 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 3.202417 6.216390 20.181909 ( 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 -0.003826 6.216403 23.457922 ( 0.0000, 0.0000, 0.0000) 38 O 3.196995 6.216139 22.715971 ( 0.0000, 0.0000, 0.0000) 39 O 1.246835 7.763461 21.444443 ( 0.0000, 0.0000, 0.0000) 40 O 5.155031 7.764035 21.442580 ( 0.0000, 0.0000, 0.0000) 41 O 4.433571 7.758889 24.639159 ( 0.0000, 0.0000, 0.0000) 42 O 1.938259 7.759306 24.641960 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002755 -0.002949 21.406931 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201238 1.551319 21.449681 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187299 -0.028468 24.865149 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010865 1.551094 24.643457 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002911 3.108256 21.406119 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201811 4.663179 21.462259 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187272 3.133010 24.858199 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002703 6.216305 21.508756 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201584 7.769581 21.463534 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186840 6.213701 24.873684 ( 0.0000, 0.0000, 0.0000) 68 O 3.191802 6.190985 26.569667 ( 0.0000, 0.0000, 0.0000) 69 O 3.194436 3.082265 26.550233 ( 0.0000, 0.0000, 0.0000) 70 O 3.189782 0.030791 26.557039 ( 0.0000, 0.0000, 0.0000) 71 O 1.969961 1.551040 24.640067 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.009906 7.810298 24.563282 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010353 4.617305 24.556731 ( 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 06:07:08 +0.44 +inf -652.385902 3 1 +0.0898 iter: 2 06:08:03 +0.26 -1.09 -1053.354318 34 1 +0.0759 iter: 3 06:08:59 -0.14 -0.86 -636.669441 37 1 +1.2422 iter: 4 06:09:54 -0.49 -1.12 -560.604114 37 1 +3.8771 iter: 5 06:10:49 -0.73 -1.25 -552.763784 35 1 +6.3387 iter: 6 06:11:43 -1.00 -1.33 -546.344930 4 1 +0.5264 iter: 7 06:12:39 -1.31 -1.32 -557.008437 4 1 +0.9955 iter: 8 06:13:34 -1.28 -1.30 -529.706707 36 1 +2.0158 iter: 9 06:14:29 -1.55 -1.46 -538.154879 3 1 +5.6884 iter: 10 06:15:24 -1.45 -1.42 -528.311424 4 1 +1.1929 iter: 11 06:16:19 -1.69 -1.50 -545.674528 36 1 +0.5008 iter: 12 06:17:14 -2.08 -1.36 -526.248156 3 1 +1.1423 iter: 13 06:18:11 -2.21 -1.57 -527.351103 4 1 +0.9939 iter: 14 06:19:06 -2.28 -1.58 -524.364775 32 1 +1.4356 iter: 15 06:20:01 -1.75 -1.63 -533.361752 3 1 +4.6441 iter: 16 06:20:56 -1.79 -1.56 -524.764686 3 1 +1.2443 iter: 17 06:21:51 -1.73 -1.71 -540.934208 4 1 +0.8381 iter: 18 06:22:46 -2.36 -1.42 -524.576166 3 1 +1.1845 iter: 19 06:23:41 -2.19 -1.82 -526.971414 4 1 +1.1496 iter: 20 06:24:36 -2.15 -1.78 -523.901991 4 1 +1.0335 iter: 21 06:25:31 -2.33 -1.98 -526.499793 4 1 +2.0482 iter: 22 06:26:27 -2.66 -1.87 -523.106073 3 1 +1.3848 iter: 23 06:27:22 -2.43 -2.10 -523.130031 4 1 +1.2597 iter: 24 06:28:17 -2.87 -1.98 -522.771374 3 1 +1.1505 iter: 25 06:29:13 -3.10 -2.11 -522.327829 4 1 +1.1414 iter: 26 06:30:08 -3.26 -2.20 -522.076456 3 1 +1.1625 iter: 27 06:31:03 -2.98 -2.37 -523.363178 3 1 +1.6820 iter: 28 06:31:58 -2.95 -2.04 -521.996472 3 1 +1.2740 iter: 29 06:32:53 -3.18 -2.41 -521.955081 3 1 +1.2033 iter: 30 06:33:48 -3.34 -2.41 -521.901856 3 1 +1.2143 iter: 31 06:34:43 -3.35 -2.60 -521.990551 3 1 +1.3705 iter: 32 06:35:38 -3.48 -2.51 -521.920214 2 1 +1.4051 iter: 33 06:36:33 -3.73 -2.71 -521.913943 3 1 +1.1978 iter: 34 06:37:28 -3.68 -2.67 -521.971234 3 1 +1.3808 iter: 35 06:38:23 -4.03 -2.67 -521.919187 3 1 +1.3451 iter: 36 06:39:18 -4.10 -2.92 -521.943347 2 1 +1.2360 iter: 37 06:40:13 -4.63 -2.68 -521.910164 3 1 +1.2425 iter: 38 06:41:09 -4.61 -2.95 -521.930409 3 1 +1.2948 iter: 39 06:42:04 -4.52 -3.05 -521.931434 3 1 +1.2148 iter: 40 06:43:00 -4.75 -3.01 -521.936246 2 1 +1.1628 iter: 41 06:43:55 -4.69 -2.94 -521.948477 3 1 +1.2201 iter: 42 06:44:50 -4.64 -3.17 -521.950469 2 1 +1.2136 iter: 43 06:45:45 -4.97 -3.25 -521.946822 3 1 +1.1958 iter: 44 06:46:41 -5.14 -3.25 -521.940371 2 1 +1.1632 iter: 45 06:47:36 -5.38 -3.70 -521.940667 2 1 +1.1476 iter: 46 06:48:31 -5.95 -3.72 -521.942293 2 1 +1.1500 iter: 47 06:49:27 -5.75 -3.64 -521.938656 2 1 +1.1202 iter: 48 06:50:22 -5.97 -3.86 -521.938007 2 1 +1.1044 iter: 49 06:51:17 -6.18 -3.80 -521.940051 2 1 +1.1094 iter: 50 06:52:12 -6.25 -4.08 -521.941362 2 1 +1.1097 iter: 51 06:53:07 -6.34 -3.85 -521.940815 2 1 +1.0978 iter: 52 06:54:02 -6.33 -4.30 -521.939574 2 1 +1.0778 iter: 53 06:54:57 -6.60 -4.02 -521.940455 2 1 +1.0754 iter: 54 06:55:53 -6.77 -4.26 -521.941480 2 1 +1.0802 iter: 55 06:56:48 -7.10 -4.34 -521.940809 2 1 +1.0728 iter: 56 06:57:43 -7.38 -4.39 -521.940818 2 1 +1.0686 iter: 57 06:58:38 -7.61 -4.27 -521.940954 2 1 +1.0667 Converged after 57 iterations. Dipole moment: (-53.146475, -58.418831, -0.345114) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.123747) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000602) 1 O ( 0.000000, 0.000000, 0.000676) 2 O ( 0.000000, 0.000000, -0.000286) 3 O ( 0.000000, 0.000000, -0.000282) 4 O ( 0.000000, 0.000000, -0.001170) 5 O ( 0.000000, 0.000000, -0.000467) 6 O ( 0.000000, 0.000000, -0.000048) 7 O ( 0.000000, 0.000000, -0.000056) 8 O ( 0.000000, 0.000000, 0.054885) 9 O ( 0.000000, 0.000000, 0.002656) 10 O ( 0.000000, 0.000000, -0.001951) 11 O ( 0.000000, 0.000000, -0.001780) 12 O ( 0.000000, 0.000000, 0.015216) 13 O ( 0.000000, 0.000000, -0.002799) 14 O ( 0.000000, 0.000000, 0.000610) 15 O ( 0.000000, 0.000000, 0.000679) 16 O ( 0.000000, 0.000000, -0.000355) 17 O ( 0.000000, 0.000000, -0.000360) 18 O ( 0.000000, 0.000000, -0.001169) 19 O ( 0.000000, 0.000000, -0.000478) 20 O ( 0.000000, 0.000000, -0.000452) 21 O ( 0.000000, 0.000000, -0.000460) 22 O ( 0.000000, 0.000000, 0.056050) 23 O ( 0.000000, 0.000000, 0.002558) 24 O ( 0.000000, 0.000000, -0.003831) 25 O ( 0.000000, 0.000000, -0.003677) 26 O ( 0.000000, 0.000000, 0.015381) 27 O ( 0.000000, 0.000000, 0.011233) 28 O ( 0.000000, 0.000000, 0.011320) 29 O ( 0.000000, 0.000000, -0.001501) 30 O ( 0.000000, 0.000000, 0.000085) 31 O ( 0.000000, 0.000000, -0.000359) 32 O ( 0.000000, 0.000000, -0.000363) 33 O ( 0.000000, 0.000000, 0.000736) 34 O ( 0.000000, 0.000000, -0.003709) 35 O ( 0.000000, 0.000000, -0.000446) 36 O ( 0.000000, 0.000000, -0.000452) 37 O ( 0.000000, 0.000000, 0.018193) 38 O ( 0.000000, 0.000000, 0.010161) 39 O ( 0.000000, 0.000000, -0.003750) 40 O ( 0.000000, 0.000000, -0.003586) 41 O ( 0.000000, 0.000000, 0.011363) 42 O ( 0.000000, 0.000000, 0.011596) 43 O ( 0.000000, 0.000000, -0.000579) 44 O ( 0.000000, 0.000000, -0.000649) 45 O ( 0.000000, 0.000000, -0.002624) 46 Ru ( 0.000000, 0.000000, -0.002317) 47 Ru ( 0.000000, 0.000000, 0.002089) 48 Ru ( 0.000000, 0.000000, -0.003356) 49 Ru ( 0.000000, 0.000000, 0.002445) 50 Ru ( 0.000000, 0.000000, -0.076089) 51 Ru ( 0.000000, 0.000000, 0.045075) 52 Ru ( 0.000000, 0.000000, -0.001901) 53 Ru ( 0.000000, 0.000000, -0.051050) 54 Ru ( 0.000000, 0.000000, -0.002247) 55 Ru ( 0.000000, 0.000000, -0.003731) 56 Ru ( 0.000000, 0.000000, -0.003258) 57 Ru ( 0.000000, 0.000000, 0.002813) 58 Ru ( 0.000000, 0.000000, -0.077225) 59 Ru ( 0.000000, 0.000000, 0.027585) 60 Ru ( 0.000000, 0.000000, -0.000384) 61 Ru ( 0.000000, 0.000000, -0.010774) 62 Ru ( 0.000000, 0.000000, -0.003331) 63 Ru ( 0.000000, 0.000000, -0.007018) 64 Ru ( 0.000000, 0.000000, 0.002814) 65 Ru ( 0.000000, 0.000000, -0.032659) 66 Ru ( 0.000000, 0.000000, 0.027171) 67 Ru ( 0.000000, 0.000000, -0.051644) 68 O ( 0.000000, 0.000000, -0.035313) 69 O ( 0.000000, 0.000000, -0.003353) 70 O ( 0.000000, 0.000000, -0.004547) 71 O ( 0.000000, 0.000000, -0.002709) 72 Ni ( 0.000000, 0.000000, 0.590962) 73 Ni ( 0.000000, 0.000000, 0.593007) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.918373 Potential: -548.648840 External: +0.000000 XC: -385.413440 Entropy (-ST): -1.828360 Local: +24.117133 -------------------------- Free energy: -522.855134 Extrapolated: -521.940954 Dipole-layer corrected work functions: 5.684484, 6.731530 eV Spin contamination: 0.562110 electrons Fermi level: -6.20801 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29449 0.23455 -6.25386 0.20422 0 341 -6.28104 0.22496 -6.22018 0.17680 0 342 -6.21749 0.17457 -6.20273 0.16227 0 343 -6.19550 0.15626 -6.12461 0.10093 1 340 -6.28869 0.23048 -6.26862 0.21569 1 341 -6.24262 0.19523 -6.22143 0.17784 1 342 -6.20306 0.16254 -6.19839 0.15866 1 343 -6.18385 0.14664 -6.13747 0.11021 No gap Forces in eV/Ang: 0 O 0.00111 0.01207 -0.33979 1 O -0.00066 -0.00429 0.48439 2 O -0.45683 0.00000 -0.66121 3 O 0.45645 -0.00004 -0.66156 4 O -0.01168 -0.00024 -0.01633 5 O 0.01182 -0.00898 0.10062 6 O -0.02531 -0.00051 -0.03233 7 O 0.02778 -0.00053 -0.02459 8 O -0.00173 -0.09181 0.08932 9 O -0.00718 0.00790 -0.00933 10 O 0.00293 -0.00539 0.03155 11 O 0.00132 -0.00675 0.02943 12 O -0.00847 0.02989 -0.00930 13 O -0.02500 0.00077 0.02916 14 O 0.00108 -0.01478 -0.33961 15 O -0.00067 0.00556 0.48367 16 O -0.45505 -0.00409 -0.66229 17 O 0.45454 -0.00406 -0.66271 18 O -0.00900 0.00089 -0.01852 19 O 0.01226 -0.00438 0.09523 20 O -0.02764 -0.00924 -0.04584 21 O 0.02995 -0.00795 -0.03700 22 O -0.00322 0.09553 0.09349 23 O -0.00614 -0.02747 -0.01649 24 O -0.00384 0.00441 -0.00788 25 O 0.01182 0.01304 -0.01032 26 O -0.00335 -0.02157 0.00127 27 O -0.07299 0.02918 0.00260 28 O 0.07360 0.02739 0.01993 29 O 0.00100 -0.00033 -0.39141 30 O -0.00139 -0.00078 0.49378 31 O -0.45512 0.00410 -0.66250 32 O 0.45460 0.00413 -0.66295 33 O -0.01451 0.00134 -0.00222 34 O 0.01117 -0.00544 0.85902 35 O -0.02586 0.00578 -0.04915 36 O 0.02826 0.00457 -0.04022 37 O -0.00515 -0.00483 -0.05602 38 O -0.00035 -0.00242 0.00294 39 O -0.00300 -0.00223 -0.00950 40 O 0.01494 -0.00845 -0.01433 41 O -0.07748 -0.02720 0.00152 42 O 0.06685 -0.01843 0.00897 43 O 0.00005 0.00012 1.40025 44 O -0.00006 0.00097 1.39907 45 O -0.00012 0.00031 1.40132 46 Ru 0.00043 -0.00335 1.65074 47 Ru 0.00090 0.00043 -2.37280 48 Ru 0.00272 -0.02946 0.40778 49 Ru -0.00786 -0.00016 -0.46973 50 Ru -0.00536 0.04728 -0.15176 51 Ru -0.00968 -0.00409 -0.00788 52 Ru -0.00807 0.02059 0.00637 53 Ru -0.00787 -0.00217 0.02424 54 Ru 0.00043 0.00307 1.65032 55 Ru 0.00132 0.00324 -2.36053 56 Ru 0.00256 0.01828 0.41744 57 Ru -0.00715 0.21453 -0.26755 58 Ru -0.00571 -0.05673 -0.15434 59 Ru -0.00325 0.00949 -0.00321 60 Ru 0.00321 -0.03424 0.01335 61 Ru 0.00039 0.00009 1.67226 62 Ru 0.00122 -0.00385 -2.36328 63 Ru 0.00625 0.00097 0.43416 64 Ru -0.00720 -0.21028 -0.26698 65 Ru 0.00320 -0.00494 -0.05046 66 Ru -0.00230 -0.01154 -0.00129 67 Ru -0.00489 0.00177 -0.05073 68 O 0.01078 0.00086 0.00402 69 O 0.00205 0.00834 0.02267 70 O 0.01703 -0.02341 0.01506 71 O 0.02453 0.00384 0.01164 72 Ni -0.00441 0.13253 -0.03032 73 Ni 0.00348 -0.14270 -0.01268 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200697 -0.015622 20.176787 ( 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 -0.005594 0.134722 23.261039 ( 0.0000, 0.0000, 0.0000) 9 O 3.198034 0.007816 22.719428 ( 0.0000, 0.0000, 0.0000) 10 O 1.263639 1.551597 21.341815 ( 0.0000, 0.0000, 0.0000) 11 O 5.136434 1.551751 21.339273 ( 0.0000, 0.0000, 0.0000) 12 O -0.010179 0.035791 25.721039 ( 0.0000, 0.0000, 0.0000) 13 O 4.405101 1.551119 24.643399 ( 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 3.200577 3.120216 20.178646 ( 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 -0.005597 2.969151 23.259793 ( 0.0000, 0.0000, 0.0000) 23 O 3.198272 3.095142 22.714575 ( 0.0000, 0.0000, 0.0000) 24 O 1.246220 4.667721 21.443645 ( 0.0000, 0.0000, 0.0000) 25 O 5.156094 4.666814 21.441664 ( 0.0000, 0.0000, 0.0000) 26 O -0.011977 3.068719 25.717319 ( 0.0000, 0.0000, 0.0000) 27 O 4.434577 4.669313 24.626495 ( 0.0000, 0.0000, 0.0000) 28 O 1.939184 4.667460 24.629581 ( 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 3.202209 6.216409 20.181878 ( 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 -0.003900 6.216334 23.457121 ( 0.0000, 0.0000, 0.0000) 38 O 3.196990 6.216104 22.716013 ( 0.0000, 0.0000, 0.0000) 39 O 1.246792 7.763429 21.444307 ( 0.0000, 0.0000, 0.0000) 40 O 5.155244 7.763915 21.442375 ( 0.0000, 0.0000, 0.0000) 41 O 4.432464 7.758500 24.639181 ( 0.0000, 0.0000, 0.0000) 42 O 1.939214 7.759043 24.642088 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002679 -0.002273 21.404763 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201100 1.551260 21.449569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187184 -0.028174 24.865240 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010978 1.551063 24.643803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002829 3.107446 21.403915 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201764 4.663314 21.462213 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187318 3.132521 24.858390 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002748 6.216235 21.508035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201551 7.769416 21.463515 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186770 6.213726 24.872959 ( 0.0000, 0.0000, 0.0000) 68 O 3.191956 6.190997 26.569724 ( 0.0000, 0.0000, 0.0000) 69 O 3.194465 3.082384 26.550557 ( 0.0000, 0.0000, 0.0000) 70 O 3.190025 0.030457 26.557255 ( 0.0000, 0.0000, 0.0000) 71 O 1.970311 1.551095 24.640234 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.009969 7.812191 24.562849 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010303 4.615266 24.556550 ( 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 07:01:01 -3.49 +inf -522.761343 3 1 +1.4156 iter: 2 07:01:57 -1.72 -2.20 -597.328328 35 1 -0.0132 iter: 3 07:02:52 -1.94 -1.27 -522.079559 33 1 +0.7632 iter: 4 07:03:48 -2.72 -2.58 -521.980019 3 1 +0.9455 iter: 5 07:04:43 -3.30 -2.87 -521.949709 3 1 +0.9583 iter: 6 07:05:39 -3.84 -3.17 -521.948356 3 1 +0.9742 iter: 7 07:06:34 -4.23 -3.21 -521.940608 3 1 +0.9761 iter: 8 07:07:30 -4.01 -3.30 -522.063429 3 1 +1.1193 iter: 9 07:08:25 -4.32 -2.62 -521.944633 2 1 +1.0503 iter: 10 07:09:20 -4.99 -3.83 -521.942505 2 1 +1.0145 iter: 11 07:10:15 -5.70 -3.55 -521.945728 2 1 +1.0183 iter: 12 07:11:11 -5.89 -4.06 -521.948243 2 1 +1.0270 iter: 13 07:12:06 -6.24 -3.68 -521.945643 2 1 +1.0175 iter: 14 07:13:01 -6.45 -4.04 -521.945816 2 1 +1.0105 iter: 15 07:13:57 -6.63 -4.12 -521.945792 2 1 +1.0060 iter: 16 07:14:52 -6.82 -3.99 -521.946601 2 1 +1.0054 iter: 17 07:15:47 -6.97 -3.91 -521.945726 2 1 +0.9990 iter: 18 07:16:42 -6.84 -4.03 -521.944181 2 1 +0.9873 iter: 19 07:17:38 -6.83 -4.31 -521.945574 2 1 +0.9871 iter: 20 07:18:33 -7.05 -4.14 -521.945274 2 1 +0.9805 iter: 21 07:19:28 -7.12 -4.42 -521.944535 2 1 +0.9717 iter: 22 07:20:23 -7.36 -4.60 -521.944588 2 1 +0.9675 iter: 23 07:21:18 -7.64 -4.54 -521.944755 2 1 +0.9661 Converged after 23 iterations. Dipole moment: (-53.118745, -58.467118, -0.345909) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.991215) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000600) 1 O ( 0.000000, 0.000000, 0.000342) 2 O ( 0.000000, 0.000000, -0.000343) 3 O ( 0.000000, 0.000000, -0.000340) 4 O ( 0.000000, 0.000000, -0.000762) 5 O ( 0.000000, 0.000000, -0.000440) 6 O ( 0.000000, 0.000000, -0.000116) 7 O ( 0.000000, 0.000000, -0.000126) 8 O ( 0.000000, 0.000000, 0.055508) 9 O ( 0.000000, 0.000000, 0.003412) 10 O ( 0.000000, 0.000000, -0.001655) 11 O ( 0.000000, 0.000000, -0.001470) 12 O ( 0.000000, 0.000000, 0.006596) 13 O ( 0.000000, 0.000000, -0.002857) 14 O ( 0.000000, 0.000000, 0.000602) 15 O ( 0.000000, 0.000000, 0.000353) 16 O ( 0.000000, 0.000000, -0.000509) 17 O ( 0.000000, 0.000000, -0.000513) 18 O ( 0.000000, 0.000000, -0.000779) 19 O ( 0.000000, 0.000000, -0.000459) 20 O ( 0.000000, 0.000000, -0.000579) 21 O ( 0.000000, 0.000000, -0.000589) 22 O ( 0.000000, 0.000000, 0.056901) 23 O ( 0.000000, 0.000000, 0.003244) 24 O ( 0.000000, 0.000000, -0.003834) 25 O ( 0.000000, 0.000000, -0.003686) 26 O ( 0.000000, 0.000000, 0.007052) 27 O ( 0.000000, 0.000000, 0.009948) 28 O ( 0.000000, 0.000000, 0.010061) 29 O ( 0.000000, 0.000000, -0.001500) 30 O ( 0.000000, 0.000000, -0.000181) 31 O ( 0.000000, 0.000000, -0.000513) 32 O ( 0.000000, 0.000000, -0.000518) 33 O ( 0.000000, 0.000000, 0.001072) 34 O ( 0.000000, 0.000000, -0.002939) 35 O ( 0.000000, 0.000000, -0.000575) 36 O ( 0.000000, 0.000000, -0.000583) 37 O ( 0.000000, 0.000000, 0.012252) 38 O ( 0.000000, 0.000000, 0.011682) 39 O ( 0.000000, 0.000000, -0.003748) 40 O ( 0.000000, 0.000000, -0.003590) 41 O ( 0.000000, 0.000000, 0.010137) 42 O ( 0.000000, 0.000000, 0.010367) 43 O ( 0.000000, 0.000000, -0.001575) 44 O ( 0.000000, 0.000000, -0.001712) 45 O ( 0.000000, 0.000000, -0.004006) 46 Ru ( 0.000000, 0.000000, -0.003237) 47 Ru ( 0.000000, 0.000000, 0.001005) 48 Ru ( 0.000000, 0.000000, -0.006129) 49 Ru ( 0.000000, 0.000000, 0.004153) 50 Ru ( 0.000000, 0.000000, -0.082346) 51 Ru ( 0.000000, 0.000000, 0.061744) 52 Ru ( 0.000000, 0.000000, 0.002219) 53 Ru ( 0.000000, 0.000000, -0.076878) 54 Ru ( 0.000000, 0.000000, -0.003119) 55 Ru ( 0.000000, 0.000000, -0.008577) 56 Ru ( 0.000000, 0.000000, -0.005937) 57 Ru ( 0.000000, 0.000000, 0.003465) 58 Ru ( 0.000000, 0.000000, -0.083836) 59 Ru ( 0.000000, 0.000000, 0.039321) 60 Ru ( 0.000000, 0.000000, 0.004462) 61 Ru ( 0.000000, 0.000000, -0.013678) 62 Ru ( 0.000000, 0.000000, -0.007628) 63 Ru ( 0.000000, 0.000000, -0.010434) 64 Ru ( 0.000000, 0.000000, 0.003488) 65 Ru ( 0.000000, 0.000000, -0.028443) 66 Ru ( 0.000000, 0.000000, 0.039205) 67 Ru ( 0.000000, 0.000000, -0.061294) 68 O ( 0.000000, 0.000000, -0.040897) 69 O ( 0.000000, 0.000000, -0.001096) 70 O ( 0.000000, 0.000000, -0.002784) 71 O ( 0.000000, 0.000000, -0.002752) 72 Ni ( 0.000000, 0.000000, 0.548490) 73 Ni ( 0.000000, 0.000000, 0.552397) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.282190 Potential: -548.077603 External: +0.000000 XC: -385.375732 Entropy (-ST): -1.827665 Local: +24.140222 -------------------------- Free energy: -522.858587 Extrapolated: -521.944755 Dipole-layer corrected work functions: 5.684326, 6.733783 eV Spin contamination: 0.634747 electrons Fermi level: -6.20905 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28896 0.22992 -6.25781 0.20651 0 341 -6.27882 0.22256 -6.22405 0.17914 0 342 -6.21463 0.17131 -6.20540 0.16363 0 343 -6.19550 0.15539 -6.12691 0.10182 1 340 -6.28761 0.22896 -6.27154 0.21711 1 341 -6.24009 0.19232 -6.22404 0.17913 1 342 -6.20297 0.16160 -6.20090 0.15988 1 343 -6.18220 0.14442 -6.14044 0.11163 No gap Forces in eV/Ang: 0 O 0.00111 0.01202 -0.33842 1 O -0.00058 -0.00418 0.48060 2 O -0.45828 0.00000 -0.66150 3 O 0.45789 -0.00003 -0.66182 4 O -0.01019 -0.00211 -0.01173 5 O 0.01166 -0.00357 0.08764 6 O -0.02612 -0.00055 -0.03159 7 O 0.02851 -0.00054 -0.02419 8 O -0.00207 -0.07359 0.03978 9 O -0.00642 0.00506 -0.01093 10 O 0.00214 -0.00505 0.02489 11 O -0.00457 -0.00674 0.02347 12 O -0.00794 0.02072 0.01480 13 O -0.01451 0.00085 0.02874 14 O 0.00108 -0.01482 -0.33822 15 O -0.00060 0.00552 0.47992 16 O -0.45663 -0.00411 -0.66245 17 O 0.45613 -0.00410 -0.66284 18 O -0.00767 0.00208 -0.01269 19 O 0.01206 -0.00999 0.08211 20 O -0.02849 -0.00905 -0.04560 21 O 0.03069 -0.00779 -0.03721 22 O -0.00145 0.08270 0.04288 23 O -0.00555 -0.02360 -0.01831 24 O -0.00631 -0.00007 -0.01517 25 O 0.00992 0.00780 -0.01755 26 O -0.00326 -0.01691 0.02492 27 O -0.05057 0.01363 -0.00003 28 O 0.05008 0.01338 0.00347 29 O 0.00096 -0.00034 -0.38853 30 O -0.00129 -0.00076 0.49065 31 O -0.45670 0.00411 -0.66267 32 O 0.45619 0.00415 -0.66309 33 O -0.01287 0.00095 -0.00067 34 O 0.01145 -0.00555 0.85506 35 O -0.02671 0.00565 -0.04890 36 O 0.02899 0.00443 -0.04045 37 O -0.00251 -0.00459 -0.03834 38 O -0.00060 -0.00202 -0.00559 39 O -0.00568 0.00020 -0.01634 40 O 0.01297 -0.00461 -0.02117 41 O -0.04952 -0.00961 -0.00787 42 O 0.04385 -0.00768 0.00233 43 O 0.00005 -0.00007 1.40468 44 O -0.00005 0.00118 1.40347 45 O -0.00012 0.00030 1.40582 46 Ru 0.00044 -0.00340 1.65392 47 Ru 0.00086 0.00047 -2.37255 48 Ru 0.00250 -0.03002 0.40592 49 Ru -0.00775 -0.00008 -0.47976 50 Ru -0.00324 0.01848 -0.06476 51 Ru -0.00687 -0.00395 -0.00450 52 Ru -0.00672 0.00777 0.01104 53 Ru -0.00602 0.00117 -0.00971 54 Ru 0.00043 0.00313 1.65350 55 Ru 0.00126 0.00301 -2.36059 56 Ru 0.00238 0.01872 0.41543 57 Ru -0.00706 0.21851 -0.27356 58 Ru -0.00396 -0.02464 -0.06496 59 Ru -0.00203 0.00172 0.00061 60 Ru 0.00277 -0.01538 0.01798 61 Ru 0.00039 0.00008 1.67508 62 Ru 0.00117 -0.00367 -2.36330 63 Ru 0.00588 0.00096 0.43332 64 Ru -0.00711 -0.21430 -0.27294 65 Ru 0.00400 -0.00322 -0.03777 66 Ru -0.00086 -0.00451 0.00160 67 Ru -0.00401 0.00027 -0.00682 68 O 0.01019 0.00161 -0.02419 69 O 0.00199 0.00727 0.01566 70 O 0.01642 -0.02142 0.00882 71 O 0.01063 0.00237 0.00875 72 Ni -0.00537 0.10585 -0.04356 73 Ni 0.00214 -0.11519 -0.02907 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200250 -0.015702 20.176255 ( 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 -0.005681 0.131447 23.263041 ( 0.0000, 0.0000, 0.0000) 9 O 3.197754 0.008050 22.718967 ( 0.0000, 0.0000, 0.0000) 10 O 1.263736 1.551377 21.342925 ( 0.0000, 0.0000, 0.0000) 11 O 5.136272 1.551460 21.340318 ( 0.0000, 0.0000, 0.0000) 12 O -0.010524 0.036736 25.721535 ( 0.0000, 0.0000, 0.0000) 13 O 4.404415 1.551155 24.644639 ( 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 3.200239 3.120298 20.178066 ( 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 -0.005670 2.972786 23.261935 ( 0.0000, 0.0000, 0.0000) 23 O 3.198030 3.094104 22.713798 ( 0.0000, 0.0000, 0.0000) 24 O 1.245963 4.667744 21.443035 ( 0.0000, 0.0000, 0.0000) 25 O 5.156533 4.667180 21.440951 ( 0.0000, 0.0000, 0.0000) 26 O -0.012118 3.067964 25.718254 ( 0.0000, 0.0000, 0.0000) 27 O 4.432269 4.669990 24.626509 ( 0.0000, 0.0000, 0.0000) 28 O 1.941478 4.668118 24.629827 ( 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 3.201646 6.216452 20.181840 ( 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 -0.004023 6.216135 23.455368 ( 0.0000, 0.0000, 0.0000) 38 O 3.196966 6.216015 22.715823 ( 0.0000, 0.0000, 0.0000) 39 O 1.246563 7.763423 21.443644 ( 0.0000, 0.0000, 0.0000) 40 O 5.155814 7.763694 21.441504 ( 0.0000, 0.0000, 0.0000) 41 O 4.430169 7.757984 24.638897 ( 0.0000, 0.0000, 0.0000) 42 O 1.941236 7.758650 24.642227 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002527 -0.001309 21.401466 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200788 1.551090 21.449355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186887 -0.027764 24.865688 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011248 1.551094 24.643584 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002649 3.106197 21.400596 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201670 4.663434 21.462217 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187440 3.131749 24.859137 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002916 6.216086 21.506335 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201505 7.769181 21.463567 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186593 6.213746 24.872409 ( 0.0000, 0.0000, 0.0000) 68 O 3.192397 6.191062 26.568848 ( 0.0000, 0.0000, 0.0000) 69 O 3.194551 3.082703 26.551272 ( 0.0000, 0.0000, 0.0000) 70 O 3.190736 0.029523 26.557671 ( 0.0000, 0.0000, 0.0000) 71 O 1.970850 1.551205 24.640627 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.010195 7.816903 24.561052 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010203 4.610147 24.555395 ( 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 07:23:34 -3.23 +inf -522.242453 3 1 +1.2133 iter: 2 07:24:29 -2.15 -2.43 -554.479343 3 1 +0.2785 iter: 3 07:25:25 -2.28 -1.39 -521.962933 4 1 +0.8873 iter: 4 07:26:20 -3.10 -2.93 -521.971071 3 1 +1.0008 iter: 5 07:27:15 -3.68 -3.20 -521.950085 3 1 +0.9600 iter: 6 07:28:11 -4.33 -3.22 -521.949806 3 1 +0.9225 iter: 7 07:29:06 -4.92 -3.10 -521.950159 3 1 +0.8935 iter: 8 07:30:01 -5.17 -3.02 -521.949554 2 1 +0.8706 iter: 9 07:30:57 -4.78 -2.99 -521.953689 3 1 +0.9463 iter: 10 07:31:53 -5.30 -3.49 -521.947484 3 1 +0.9409 iter: 11 07:32:48 -5.63 -3.95 -521.949529 2 1 +0.9460 iter: 12 07:33:43 -5.80 -3.75 -521.951122 2 1 +0.9504 iter: 13 07:34:38 -5.84 -3.61 -521.950168 2 1 +0.9457 iter: 14 07:35:33 -6.08 -3.87 -521.949968 2 1 +0.9398 iter: 15 07:36:28 -6.10 -3.71 -521.946480 2 1 +0.9220 iter: 16 07:37:23 -6.41 -3.96 -521.948487 2 1 +0.9225 iter: 17 07:38:18 -6.61 -4.16 -521.947734 2 1 +0.9152 iter: 18 07:39:13 -6.82 -4.59 -521.947205 2 1 +0.9072 iter: 19 07:40:08 -7.25 -4.41 -521.947677 2 1 +0.9043 iter: 20 07:41:03 -7.49 -4.66 -521.947766 2 1 +0.9016 Converged after 20 iterations. Dipole moment: (-53.051983, -58.493628, -0.346025) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.918483) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000678) 1 O ( 0.000000, 0.000000, -0.000118) 2 O ( 0.000000, 0.000000, -0.000357) 3 O ( 0.000000, 0.000000, -0.000354) 4 O ( 0.000000, 0.000000, -0.000530) 5 O ( 0.000000, 0.000000, -0.000503) 6 O ( 0.000000, 0.000000, -0.000139) 7 O ( 0.000000, 0.000000, -0.000152) 8 O ( 0.000000, 0.000000, 0.056723) 9 O ( 0.000000, 0.000000, 0.004047) 10 O ( 0.000000, 0.000000, -0.001445) 11 O ( 0.000000, 0.000000, -0.001267) 12 O ( 0.000000, 0.000000, -0.000631) 13 O ( 0.000000, 0.000000, -0.003078) 14 O ( 0.000000, 0.000000, 0.000671) 15 O ( 0.000000, 0.000000, -0.000103) 16 O ( 0.000000, 0.000000, -0.000541) 17 O ( 0.000000, 0.000000, -0.000545) 18 O ( 0.000000, 0.000000, -0.000565) 19 O ( 0.000000, 0.000000, -0.000533) 20 O ( 0.000000, 0.000000, -0.000636) 21 O ( 0.000000, 0.000000, -0.000647) 22 O ( 0.000000, 0.000000, 0.058284) 23 O ( 0.000000, 0.000000, 0.003838) 24 O ( 0.000000, 0.000000, -0.003732) 25 O ( 0.000000, 0.000000, -0.003588) 26 O ( 0.000000, 0.000000, 0.000203) 27 O ( 0.000000, 0.000000, 0.010067) 28 O ( 0.000000, 0.000000, 0.010204) 29 O ( 0.000000, 0.000000, -0.001433) 30 O ( 0.000000, 0.000000, -0.000605) 31 O ( 0.000000, 0.000000, -0.000548) 32 O ( 0.000000, 0.000000, -0.000551) 33 O ( 0.000000, 0.000000, 0.001279) 34 O ( 0.000000, 0.000000, -0.002717) 35 O ( 0.000000, 0.000000, -0.000634) 36 O ( 0.000000, 0.000000, -0.000644) 37 O ( 0.000000, 0.000000, 0.011009) 38 O ( 0.000000, 0.000000, 0.012569) 39 O ( 0.000000, 0.000000, -0.003645) 40 O ( 0.000000, 0.000000, -0.003493) 41 O ( 0.000000, 0.000000, 0.010273) 42 O ( 0.000000, 0.000000, 0.010507) 43 O ( 0.000000, 0.000000, -0.003475) 44 O ( 0.000000, 0.000000, -0.003704) 45 O ( 0.000000, 0.000000, -0.006504) 46 Ru ( 0.000000, 0.000000, -0.003134) 47 Ru ( 0.000000, 0.000000, -0.003436) 48 Ru ( 0.000000, 0.000000, -0.007461) 49 Ru ( 0.000000, 0.000000, 0.003657) 50 Ru ( 0.000000, 0.000000, -0.080646) 51 Ru ( 0.000000, 0.000000, 0.069756) 52 Ru ( 0.000000, 0.000000, 0.002738) 53 Ru ( 0.000000, 0.000000, -0.107915) 54 Ru ( 0.000000, 0.000000, -0.002956) 55 Ru ( 0.000000, 0.000000, -0.017851) 56 Ru ( 0.000000, 0.000000, -0.007168) 57 Ru ( 0.000000, 0.000000, 0.003604) 58 Ru ( 0.000000, 0.000000, -0.082239) 59 Ru ( 0.000000, 0.000000, 0.046316) 60 Ru ( 0.000000, 0.000000, 0.005396) 61 Ru ( 0.000000, 0.000000, -0.014152) 62 Ru ( 0.000000, 0.000000, -0.016121) 63 Ru ( 0.000000, 0.000000, -0.012264) 64 Ru ( 0.000000, 0.000000, 0.003662) 65 Ru ( 0.000000, 0.000000, -0.026493) 66 Ru ( 0.000000, 0.000000, 0.046767) 67 Ru ( 0.000000, 0.000000, -0.064694) 68 O ( 0.000000, 0.000000, -0.043039) 69 O ( 0.000000, 0.000000, -0.000746) 70 O ( 0.000000, 0.000000, -0.002707) 71 O ( 0.000000, 0.000000, -0.002949) 72 Ni ( 0.000000, 0.000000, 0.542746) 73 Ni ( 0.000000, 0.000000, 0.548098) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.702805 Potential: -548.430745 External: +0.000000 XC: -385.443097 Entropy (-ST): -1.827156 Local: +24.136850 -------------------------- Free energy: -522.861344 Extrapolated: -521.947766 Dipole-layer corrected work functions: 5.683695, 6.733506 eV Spin contamination: 0.717818 electrons Fermi level: -6.20860 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28635 0.22838 -6.25899 0.20779 0 341 -6.27483 0.21992 -6.22543 0.18066 0 342 -6.21293 0.17028 -6.20569 0.16424 0 343 -6.19406 0.15457 -6.12793 0.10286 1 340 -6.28329 0.22617 -6.26822 0.21493 1 341 -6.23889 0.19171 -6.22449 0.17988 1 342 -6.20179 0.16100 -6.20186 0.16105 1 343 -6.18179 0.14446 -6.14173 0.11293 No gap Forces in eV/Ang: 0 O 0.00109 0.01164 -0.33614 1 O -0.00037 -0.00405 0.48067 2 O -0.45761 -0.00002 -0.66045 3 O 0.45720 -0.00005 -0.66072 4 O -0.00657 -0.00435 -0.00597 5 O 0.01115 0.00525 0.06667 6 O -0.02582 -0.00065 -0.02845 7 O 0.02807 -0.00056 -0.02210 8 O -0.00356 -0.02884 -0.02870 9 O -0.00444 -0.00040 -0.00738 10 O -0.00306 -0.00351 0.01927 11 O -0.01109 -0.00598 0.01992 12 O -0.00491 0.01492 0.03764 13 O 0.00732 0.00182 0.02583 14 O 0.00106 -0.01469 -0.33588 15 O -0.00041 0.00553 0.48010 16 O -0.45616 -0.00415 -0.66126 17 O 0.45567 -0.00416 -0.66158 18 O -0.00439 0.00203 -0.00409 19 O 0.01128 -0.01967 0.06156 20 O -0.02809 -0.00844 -0.04366 21 O 0.03008 -0.00727 -0.03656 22 O -0.00242 0.04028 -0.02736 23 O -0.00361 -0.01519 -0.01417 24 O -0.00614 -0.00752 -0.02568 25 O -0.00085 -0.00159 -0.02603 26 O -0.00162 -0.01992 0.04665 27 O -0.00403 -0.01304 0.00322 28 O 0.00660 -0.00815 -0.01950 29 O 0.00087 -0.00037 -0.38399 30 O -0.00100 -0.00070 0.49186 31 O -0.45622 0.00416 -0.66149 32 O 0.45573 0.00420 -0.66183 33 O -0.00876 -0.00014 0.00041 34 O 0.01214 -0.00581 0.84691 35 O -0.02630 0.00521 -0.04695 36 O 0.02831 0.00398 -0.03990 37 O 0.00244 -0.00422 -0.01269 38 O -0.00073 -0.00107 -0.01376 39 O -0.00586 0.00333 -0.02530 40 O 0.00223 0.00177 -0.02874 41 O 0.00539 0.01605 -0.01821 42 O -0.00070 0.00625 -0.00300 43 O 0.00005 -0.00038 1.40511 44 O 0.00000 0.00149 1.40384 45 O -0.00013 0.00031 1.40626 46 Ru 0.00046 -0.00344 1.65302 47 Ru 0.00074 0.00050 -2.36891 48 Ru 0.00194 -0.03098 0.40429 49 Ru -0.00758 0.00020 -0.49032 50 Ru -0.00005 -0.02160 0.04776 51 Ru -0.00198 -0.00388 -0.00102 52 Ru -0.00391 -0.01143 0.01443 53 Ru -0.00256 0.00506 -0.02854 54 Ru 0.00045 0.00315 1.65259 55 Ru 0.00109 0.00255 -2.35764 56 Ru 0.00194 0.01925 0.41360 57 Ru -0.00701 0.22261 -0.27976 58 Ru -0.00160 0.02152 0.05089 59 Ru 0.00027 -0.00908 0.00325 60 Ru 0.00020 0.01515 0.01990 61 Ru 0.00041 0.00007 1.67354 62 Ru 0.00102 -0.00332 -2.36031 63 Ru 0.00490 0.00090 0.43453 64 Ru -0.00707 -0.21846 -0.27908 65 Ru 0.00366 -0.00041 -0.00759 66 Ru 0.00188 0.00491 0.00276 67 Ru -0.00176 0.00116 0.00737 68 O 0.00812 0.00248 -0.00345 69 O 0.00089 0.00585 0.01808 70 O 0.01413 -0.01751 0.01257 71 O -0.01593 -0.00071 0.00336 72 Ni -0.00639 0.05612 -0.05506 73 Ni -0.00059 -0.05915 -0.04710 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199959 -0.015805 20.175932 ( 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 -0.005778 0.129654 23.263430 ( 0.0000, 0.0000, 0.0000) 9 O 3.197566 0.008139 22.718670 ( 0.0000, 0.0000, 0.0000) 10 O 1.263716 1.551231 21.343715 ( 0.0000, 0.0000, 0.0000) 11 O 5.136030 1.551244 21.341094 ( 0.0000, 0.0000, 0.0000) 12 O -0.010742 0.037396 25.722318 ( 0.0000, 0.0000, 0.0000) 13 O 4.404263 1.551202 24.645571 ( 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 3.200030 3.120361 20.177756 ( 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 -0.005749 2.974901 23.262404 ( 0.0000, 0.0000, 0.0000) 23 O 3.197872 3.093429 22.713260 ( 0.0000, 0.0000, 0.0000) 24 O 1.245766 4.667630 21.442363 ( 0.0000, 0.0000, 0.0000) 25 O 5.156681 4.667304 21.440236 ( 0.0000, 0.0000, 0.0000) 26 O -0.012199 3.067297 25.719366 ( 0.0000, 0.0000, 0.0000) 27 O 4.431271 4.670053 24.626587 ( 0.0000, 0.0000, 0.0000) 28 O 1.942524 4.668260 24.629618 ( 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 3.201272 6.216467 20.181827 ( 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 -0.004033 6.215983 23.454425 ( 0.0000, 0.0000, 0.0000) 38 O 3.196944 6.215961 22.715532 ( 0.0000, 0.0000, 0.0000) 39 O 1.246382 7.763473 21.442958 ( 0.0000, 0.0000, 0.0000) 40 O 5.156068 7.763632 21.440679 ( 0.0000, 0.0000, 0.0000) 41 O 4.429330 7.758026 24.638493 ( 0.0000, 0.0000, 0.0000) 42 O 1.942045 7.758581 24.642249 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002462 -0.001248 21.400812 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200627 1.550955 21.449245 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186701 -0.027778 24.866100 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011401 1.551186 24.643115 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002546 3.106018 21.399982 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201636 4.663339 21.462263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187489 3.131677 24.859759 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003041 6.216018 21.505530 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201518 7.769159 21.463625 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186492 6.213782 24.872158 ( 0.0000, 0.0000, 0.0000) 68 O 3.192711 6.191129 26.568596 ( 0.0000, 0.0000, 0.0000) 69 O 3.194599 3.082932 26.551900 ( 0.0000, 0.0000, 0.0000) 70 O 3.191259 0.028850 26.558084 ( 0.0000, 0.0000, 0.0000) 71 O 1.970802 1.551238 24.640844 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.010392 7.819763 24.559427 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010173 4.607081 24.554164 ( 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 07:43:17 -3.78 +inf -522.040718 2 1 +0.7761 iter: 2 07:44:11 -2.39 -2.53 -536.266670 4 1 +1.5731 iter: 3 07:45:05 -2.55 -1.57 -522.023146 4 1 +0.9922 iter: 4 07:45:59 -3.30 -2.73 -522.000475 3 1 +0.9951 iter: 5 07:46:53 -3.63 -2.84 -521.955476 2 1 +0.9390 iter: 6 07:47:47 -4.11 -3.55 -521.948985 3 1 +0.8928 iter: 7 07:48:41 -4.59 -3.88 -521.948030 2 1 +0.8678 iter: 8 07:49:35 -5.36 -3.77 -521.954171 2 1 +0.8771 iter: 9 07:50:29 -5.66 -3.58 -521.949916 2 1 +0.8616 iter: 10 07:51:23 -5.99 -4.14 -521.950050 2 1 +0.8507 iter: 11 07:52:17 -6.17 -4.13 -521.951764 2 1 +0.8485 iter: 12 07:53:11 -6.61 -3.88 -521.950548 2 1 +0.8408 iter: 13 07:54:05 -6.58 -3.91 -521.949745 2 1 +0.8295 iter: 14 07:54:59 -6.64 -4.50 -521.949651 2 1 +0.8195 iter: 15 07:55:53 -6.75 -4.72 -521.949755 2 1 +0.8097 iter: 16 07:56:47 -7.01 -4.81 -521.949682 2 1 +0.8013 iter: 17 07:57:40 -7.23 -4.83 -521.950034 2 1 +0.7961 iter: 18 07:58:34 -7.35 -4.83 -521.949871 2 1 +0.7897 iter: 19 07:59:28 -7.37 -4.93 -521.950080 2 1 +0.7816 iter: 20 08:00:22 -7.22 -4.90 -521.950310 2 1 +0.7723 iter: 21 08:01:16 -7.00 -4.99 -521.950393 2 1 +0.7564 iter: 22 08:02:10 -6.73 -5.01 -521.950931 2 1 +0.7389 iter: 23 08:03:04 -6.63 -4.95 -521.950921 2 1 +0.7204 iter: 24 08:03:58 -6.76 -5.03 -521.951064 2 1 +0.7097 iter: 25 08:04:52 -6.95 -5.13 -521.951038 2 1 +0.7062 iter: 26 08:05:46 -7.30 -5.09 -521.950916 2 1 +0.7088 iter: 27 08:06:40 -7.79 -5.07 -521.951044 2 1 +0.7042 Converged after 27 iterations. Dipole moment: (-53.010358, -58.452554, -0.346049) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.738273) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000839) 1 O ( 0.000000, 0.000000, -0.001450) 2 O ( 0.000000, 0.000000, -0.000262) 3 O ( 0.000000, 0.000000, -0.000257) 4 O ( 0.000000, 0.000000, -0.000480) 5 O ( 0.000000, 0.000000, -0.000701) 6 O ( 0.000000, 0.000000, -0.000138) 7 O ( 0.000000, 0.000000, -0.000158) 8 O ( 0.000000, 0.000000, 0.059184) 9 O ( 0.000000, 0.000000, 0.005087) 10 O ( 0.000000, 0.000000, -0.001280) 11 O ( 0.000000, 0.000000, -0.001088) 12 O ( 0.000000, 0.000000, -0.013573) 13 O ( 0.000000, 0.000000, -0.003481) 14 O ( 0.000000, 0.000000, 0.000819) 15 O ( 0.000000, 0.000000, -0.001432) 16 O ( 0.000000, 0.000000, -0.000413) 17 O ( 0.000000, 0.000000, -0.000415) 18 O ( 0.000000, 0.000000, -0.000548) 19 O ( 0.000000, 0.000000, -0.000749) 20 O ( 0.000000, 0.000000, -0.000678) 21 O ( 0.000000, 0.000000, -0.000695) 22 O ( 0.000000, 0.000000, 0.060903) 23 O ( 0.000000, 0.000000, 0.004841) 24 O ( 0.000000, 0.000000, -0.003736) 25 O ( 0.000000, 0.000000, -0.003580) 26 O ( 0.000000, 0.000000, -0.012174) 27 O ( 0.000000, 0.000000, 0.010402) 28 O ( 0.000000, 0.000000, 0.010554) 29 O ( 0.000000, 0.000000, -0.001311) 30 O ( 0.000000, 0.000000, -0.001899) 31 O ( 0.000000, 0.000000, -0.000424) 32 O ( 0.000000, 0.000000, -0.000426) 33 O ( 0.000000, 0.000000, 0.001384) 34 O ( 0.000000, 0.000000, -0.002705) 35 O ( 0.000000, 0.000000, -0.000682) 36 O ( 0.000000, 0.000000, -0.000696) 37 O ( 0.000000, 0.000000, 0.010808) 38 O ( 0.000000, 0.000000, 0.013840) 39 O ( 0.000000, 0.000000, -0.003644) 40 O ( 0.000000, 0.000000, -0.003483) 41 O ( 0.000000, 0.000000, 0.010621) 42 O ( 0.000000, 0.000000, 0.010863) 43 O ( 0.000000, 0.000000, -0.009858) 44 O ( 0.000000, 0.000000, -0.010271) 45 O ( 0.000000, 0.000000, -0.014081) 46 Ru ( 0.000000, 0.000000, -0.000850) 47 Ru ( 0.000000, 0.000000, -0.022644) 48 Ru ( 0.000000, 0.000000, -0.007439) 49 Ru ( 0.000000, 0.000000, 0.000382) 50 Ru ( 0.000000, 0.000000, -0.073446) 51 Ru ( 0.000000, 0.000000, 0.075695) 52 Ru ( 0.000000, 0.000000, 0.001895) 53 Ru ( 0.000000, 0.000000, -0.165562) 54 Ru ( 0.000000, 0.000000, -0.000516) 55 Ru ( 0.000000, 0.000000, -0.046597) 56 Ru ( 0.000000, 0.000000, -0.006957) 57 Ru ( 0.000000, 0.000000, 0.002464) 58 Ru ( 0.000000, 0.000000, -0.074998) 59 Ru ( 0.000000, 0.000000, 0.054095) 60 Ru ( 0.000000, 0.000000, 0.005024) 61 Ru ( 0.000000, 0.000000, -0.011187) 62 Ru ( 0.000000, 0.000000, -0.043195) 63 Ru ( 0.000000, 0.000000, -0.013081) 64 Ru ( 0.000000, 0.000000, 0.002617) 65 Ru ( 0.000000, 0.000000, -0.026227) 66 Ru ( 0.000000, 0.000000, 0.055601) 67 Ru ( 0.000000, 0.000000, -0.069120) 68 O ( 0.000000, 0.000000, -0.045869) 69 O ( 0.000000, 0.000000, -0.001367) 70 O ( 0.000000, 0.000000, -0.003618) 71 O ( 0.000000, 0.000000, -0.003318) 72 Ni ( 0.000000, 0.000000, 0.550210) 73 Ni ( 0.000000, 0.000000, 0.557138) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.901412 Potential: -548.583224 External: +0.000000 XC: -385.491927 Entropy (-ST): -1.824473 Local: +24.134931 -------------------------- Free energy: -522.863281 Extrapolated: -521.951044 Dipole-layer corrected work functions: 5.683922, 6.733806 eV Spin contamination: 0.941826 electrons Fermi level: -6.20886 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28440 0.22678 -6.26284 0.21059 0 341 -6.26180 0.20978 -6.23080 0.18488 0 342 -6.21208 0.16934 -6.20793 0.16589 0 343 -6.19208 0.15271 -6.13146 0.10520 1 340 -6.26935 0.21559 -6.26703 0.21381 1 341 -6.23762 0.19047 -6.22702 0.18176 1 342 -6.19954 0.15890 -6.20611 0.16437 1 343 -6.17815 0.14127 -6.14850 0.11783 No gap Forces in eV/Ang: 0 O 0.00111 0.01167 -0.33797 1 O -0.00019 -0.00360 0.47942 2 O -0.45704 -0.00003 -0.66146 3 O 0.45662 -0.00005 -0.66168 4 O -0.00520 -0.00487 -0.00323 5 O 0.01133 0.00872 0.06386 6 O -0.02603 -0.00072 -0.02913 7 O 0.02814 -0.00062 -0.02274 8 O -0.00309 -0.02487 -0.02118 9 O -0.00426 -0.00311 -0.00044 10 O -0.00489 -0.00173 0.00796 11 O -0.00958 -0.00459 0.00946 12 O -0.00347 0.01496 0.02920 13 O 0.01103 0.00213 0.02593 14 O 0.00109 -0.01480 -0.33767 15 O -0.00025 0.00517 0.47908 16 O -0.45590 -0.00421 -0.66234 17 O 0.45542 -0.00423 -0.66261 18 O -0.00337 0.00109 0.00013 19 O 0.01128 -0.02350 0.05941 20 O -0.02823 -0.00819 -0.04402 21 O 0.03009 -0.00703 -0.03707 22 O -0.00287 0.03120 -0.01984 23 O -0.00339 -0.01014 -0.00586 24 O -0.00542 -0.00827 -0.02659 25 O -0.00482 -0.00254 -0.02368 26 O -0.00030 -0.02275 0.03717 27 O 0.00619 -0.02615 0.00489 28 O 0.00008 -0.01930 -0.02690 29 O 0.00085 -0.00036 -0.38418 30 O -0.00077 -0.00065 0.49202 31 O -0.45591 0.00421 -0.66258 32 O 0.45543 0.00426 -0.66287 33 O -0.00662 -0.00091 0.00170 34 O 0.01276 -0.00583 0.84226 35 O -0.02639 0.00494 -0.04734 36 O 0.02825 0.00371 -0.04050 37 O 0.00410 -0.00268 -0.01464 38 O -0.00082 -0.00084 -0.01073 39 O -0.00509 0.00257 -0.02542 40 O -0.00237 0.00156 -0.02545 41 O 0.01420 0.02619 -0.01926 42 O -0.00872 0.01482 -0.00549 43 O 0.00008 -0.00075 1.40331 44 O 0.00005 0.00198 1.40188 45 O -0.00012 0.00021 1.40361 46 Ru 0.00047 -0.00321 1.65213 47 Ru 0.00065 0.00061 -2.37318 48 Ru 0.00087 -0.03209 0.40366 49 Ru -0.00720 0.00048 -0.49124 50 Ru 0.00062 -0.03406 0.03288 51 Ru -0.00424 -0.00392 -0.00046 52 Ru -0.00083 -0.01902 0.01464 53 Ru -0.00352 0.00350 -0.02369 54 Ru 0.00045 0.00293 1.65168 55 Ru 0.00099 0.00242 -2.36327 56 Ru 0.00104 0.02021 0.41316 57 Ru -0.00672 0.22306 -0.28142 58 Ru -0.00053 0.03452 0.03492 59 Ru -0.00195 -0.00760 -0.00152 60 Ru -0.00001 0.02324 0.02127 61 Ru 0.00042 0.00006 1.67231 62 Ru 0.00094 -0.00334 -2.36564 63 Ru 0.00358 0.00085 0.43529 64 Ru -0.00680 -0.21904 -0.28064 65 Ru 0.00151 -0.00064 0.00049 66 Ru -0.00027 0.00352 -0.00163 67 Ru 0.00117 0.00153 0.00817 68 O 0.00669 0.00248 0.00161 69 O 0.00025 0.00532 0.01526 70 O 0.01244 -0.01486 0.01101 71 O -0.01928 -0.00186 0.00345 72 Ni -0.00580 0.04781 -0.05615 73 Ni -0.00099 -0.04673 -0.05023 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198236 -0.016526 20.174135 ( 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 -0.006374 0.118826 23.265947 ( 0.0000, 0.0000, 0.0000) 9 O 3.196393 0.008439 22.717356 ( 0.0000, 0.0000, 0.0000) 10 O 1.263397 1.550451 21.347806 ( 0.0000, 0.0000, 0.0000) 11 O 5.134543 1.549972 21.345180 ( 0.0000, 0.0000, 0.0000) 12 O -0.012002 0.041578 25.726867 ( 0.0000, 0.0000, 0.0000) 13 O 4.403770 1.551536 24.651546 ( 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 3.198795 3.120688 20.176186 ( 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 -0.006302 2.987400 23.265419 ( 0.0000, 0.0000, 0.0000) 23 O 3.196895 3.089580 22.710519 ( 0.0000, 0.0000, 0.0000) 24 O 1.244557 4.666771 21.437885 ( 0.0000, 0.0000, 0.0000) 25 O 5.157225 4.667941 21.435760 ( 0.0000, 0.0000, 0.0000) 26 O -0.012599 3.062768 25.725932 ( 0.0000, 0.0000, 0.0000) 27 O 4.426088 4.669157 24.627242 ( 0.0000, 0.0000, 0.0000) 28 O 1.948342 4.668071 24.627467 ( 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 3.199079 6.216487 20.181863 ( 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 -0.003916 6.215137 23.448429 ( 0.0000, 0.0000, 0.0000) 38 O 3.196798 6.215641 22.713836 ( 0.0000, 0.0000, 0.0000) 39 O 1.245278 7.763762 21.438469 ( 0.0000, 0.0000, 0.0000) 40 O 5.157238 7.763270 21.435586 ( 0.0000, 0.0000, 0.0000) 41 O 4.425120 7.759352 24.635715 ( 0.0000, 0.0000, 0.0000) 42 O 1.946210 7.758962 24.642135 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002130 -0.002224 21.396378 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199448 1.550086 21.448614 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185783 -0.028656 24.868798 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012433 1.551684 24.640301 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001997 3.106337 21.395749 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201255 4.662756 21.462194 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187767 3.132142 24.863893 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003670 6.215583 21.501266 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201448 7.768986 21.463651 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186106 6.214047 24.870802 ( 0.0000, 0.0000, 0.0000) 68 O 3.194593 6.191565 26.567485 ( 0.0000, 0.0000, 0.0000) 69 O 3.194845 3.084348 26.555707 ( 0.0000, 0.0000, 0.0000) 70 O 3.194463 0.024779 26.560629 ( 0.0000, 0.0000, 0.0000) 71 O 1.969995 1.551326 24.642198 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.011619 7.837030 24.548794 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010033 4.588877 24.545836 ( 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 08:08:55 -2.34 +inf -521.986055 2 1 +0.7665 iter: 2 08:09:49 -2.92 -2.90 -523.155250 2 1 +0.5117 iter: 3 08:10:43 -3.31 -2.01 -521.987434 3 1 +0.6895 iter: 4 08:11:37 -3.97 -2.97 -521.964963 3 1 +0.6788 iter: 5 08:12:31 -4.50 -3.10 -521.959321 3 1 +0.6543 iter: 6 08:13:25 -4.71 -3.23 -521.949441 3 1 +0.6117 iter: 7 08:14:19 -4.77 -3.22 -521.953041 3 1 +0.6232 iter: 8 08:15:13 -5.12 -3.51 -521.952643 2 1 +0.6020 iter: 9 08:16:07 -5.08 -3.56 -521.966661 3 1 +0.6320 iter: 10 08:17:02 -5.04 -3.23 -521.963011 3 1 +0.6214 iter: 11 08:17:56 -5.03 -3.32 -521.953026 2 1 +0.5647 iter: 12 08:18:50 -5.27 -3.50 -521.952319 2 1 +0.5313 iter: 13 08:19:44 -5.71 -3.59 -521.955233 3 1 +0.5272 iter: 14 08:20:38 -5.98 -3.98 -521.957434 2 1 +0.5273 iter: 15 08:21:32 -6.40 -3.86 -521.955952 2 1 +0.5137 iter: 16 08:22:26 -6.41 -4.24 -521.956133 2 1 +0.4939 iter: 17 08:23:21 -6.36 -4.17 -521.958713 2 1 +0.4862 iter: 18 08:24:14 -6.27 -3.98 -521.958209 2 1 +0.4604 iter: 19 08:25:08 -6.22 -4.32 -521.958543 2 1 +0.4360 iter: 20 08:26:02 -6.20 -4.20 -521.958680 2 1 +0.4079 iter: 21 08:26:57 -6.18 -4.12 -521.960128 2 1 +0.3869 iter: 22 08:27:51 -6.20 -4.50 -521.961168 2 1 +0.3646 iter: 23 08:28:45 -6.33 -4.63 -521.961299 2 1 +0.3445 iter: 24 08:29:39 -6.53 -4.42 -521.961266 2 1 +0.3366 iter: 25 08:30:33 -6.60 -4.37 -521.962584 2 1 +0.3216 iter: 26 08:31:27 -6.61 -4.50 -521.962797 2 1 +0.3087 iter: 27 08:32:21 -6.59 -4.58 -521.963565 2 1 +0.2894 iter: 28 08:33:15 -6.68 -4.62 -521.963566 2 1 +0.2805 iter: 29 08:34:09 -6.83 -4.60 -521.963723 2 1 +0.2751 iter: 30 08:35:04 -6.74 -4.57 -521.963315 2 1 +0.2510 iter: 31 08:35:58 -6.30 -4.02 -521.965740 2 1 +0.2232 iter: 32 08:36:52 -6.02 -4.48 -521.967433 2 1 +0.1859 iter: 33 08:37:46 -5.92 -4.56 -521.965076 2 1 +0.2065 iter: 34 08:38:40 -6.17 -4.47 -521.963446 2 1 +0.2311 iter: 35 08:39:34 -5.96 -4.20 -521.966989 2 1 +0.1950 iter: 36 08:40:28 -5.97 -4.57 -521.968736 2 1 +0.1587 iter: 37 08:41:22 -5.84 -4.55 -521.970443 2 1 +0.1071 iter: 38 08:42:16 -5.64 -4.11 -521.972937 2 1 +0.0501 iter: 39 08:43:10 -5.54 -4.27 -521.969195 2 1 +0.0840 iter: 40 08:44:04 -5.91 -4.28 -521.972218 2 1 +0.0549 iter: 41 08:44:58 -5.74 -4.31 -521.974784 2 1 -0.0049 iter: 42 08:45:52 -5.44 -4.10 -521.978564 2 1 -0.0776 iter: 43 08:46:46 -5.47 -4.21 -521.980176 2 1 -0.1187 iter: 44 08:47:40 -5.49 -4.16 -521.982513 2 1 -0.1740 iter: 45 08:48:34 -5.27 -4.10 -521.976042 2 1 -0.1063 iter: 46 08:49:28 -5.07 -4.22 -521.986013 2 1 -0.2050 iter: 47 08:50:22 -5.42 -4.10 -521.986959 2 1 -0.2456 iter: 48 08:51:16 -5.63 -4.23 -521.985498 2 1 -0.2631 iter: 49 08:52:10 -5.92 -3.66 -521.986419 2 1 -0.2572 iter: 50 08:53:04 -6.55 -4.25 -521.987137 2 1 -0.2635 iter: 51 08:53:58 -5.73 -4.25 -521.990669 2 1 -0.3245 iter: 52 08:54:52 -4.92 -4.21 -521.998669 2 1 -0.4858 iter: 53 08:55:46 -4.97 -3.89 -522.001344 2 1 -0.5403 iter: 54 08:56:40 -4.82 -3.93 -521.990210 3 1 -0.4174 iter: 55 08:57:34 -5.38 -3.89 -521.991237 2 1 -0.3864 iter: 56 08:58:28 -5.60 -3.98 -521.990745 2 1 -0.3646 iter: 57 08:59:22 -5.71 -4.16 -521.994156 2 1 -0.4057 iter: 58 09:00:16 -5.84 -4.20 -521.995511 2 1 -0.4378 iter: 59 09:01:10 -6.35 -4.22 -521.994849 2 1 -0.4413 iter: 60 09:02:04 -5.68 -4.13 -521.999041 2 1 -0.5068 iter: 61 09:02:58 -5.48 -4.17 -522.002461 2 1 -0.5532 iter: 62 09:03:52 -5.75 -4.32 -522.002390 2 1 -0.5633 iter: 63 09:04:46 -6.12 -4.32 -522.002167 2 1 -0.5703 iter: 64 09:05:40 -5.65 -4.29 -522.006876 2 1 -0.6233 iter: 65 09:06:34 -5.72 -4.27 -522.004551 2 1 -0.6061 iter: 66 09:07:29 -5.77 -4.14 -522.007462 2 1 -0.6546 iter: 67 09:08:22 -5.31 -4.22 -522.012679 2 1 -0.7340 iter: 68 09:09:16 -5.40 -4.26 -522.009585 2 1 -0.7110 iter: 69 09:10:11 -6.14 -3.91 -522.010055 2 1 -0.7033 iter: 70 09:11:05 -5.39 -3.96 -522.015296 2 1 -0.7787 iter: 71 09:11:59 -5.67 -4.31 -522.014517 2 1 -0.7917 iter: 72 09:12:53 -5.33 -4.08 -522.019152 2 1 -0.8607 iter: 73 09:13:47 -5.12 -4.32 -522.022652 2 1 -0.9270 iter: 74 09:14:41 -5.08 -4.28 -522.025774 2 1 -0.9875 iter: 75 09:15:35 -5.30 -4.44 -522.027213 2 1 -1.0181 iter: 76 09:16:29 -5.69 -4.35 -522.027624 2 1 -1.0075 iter: 77 09:17:23 -6.15 -4.16 -522.025909 2 1 -0.9997 iter: 78 09:18:17 -5.98 -4.25 -522.024101 2 1 -0.9731 iter: 79 09:19:11 -5.89 -4.17 -522.023115 2 1 -0.9519 iter: 80 09:20:05 -5.90 -4.18 -522.025121 2 1 -0.9772 iter: 81 09:20:59 -5.72 -4.38 -522.022455 2 1 -0.9411 iter: 82 09:21:53 -5.93 -4.27 -522.024193 2 1 -0.9596 iter: 83 09:22:48 -6.22 -4.32 -522.025048 2 1 -0.9772 iter: 84 09:23:42 -6.18 -4.30 -522.026331 2 1 -0.9995 iter: 85 09:24:36 -6.02 -4.23 -522.027476 2 1 -1.0209 iter: 86 09:25:30 -5.56 -4.28 -522.025525 2 1 -0.9596 iter: 87 09:26:24 -4.84 -3.92 -522.013286 2 1 -0.8405 iter: 88 09:27:18 -4.62 -4.20 -522.025155 2 1 -0.9434 iter: 89 09:28:12 -5.30 -4.17 -522.021929 2 1 -0.9331 iter: 90 09:29:06 -5.73 -4.14 -522.024936 2 1 -0.9699 iter: 91 09:30:00 -5.60 -4.29 -522.026943 2 1 -1.0008 iter: 92 09:30:54 -6.03 -4.47 -522.026750 2 1 -1.0003 iter: 93 09:31:48 -6.40 -4.37 -522.027371 2 1 -1.0082 iter: 94 09:32:42 -5.66 -4.41 -522.029544 2 1 -1.0437 iter: 95 09:33:36 -5.42 -4.61 -522.031412 2 1 -1.0769 iter: 96 09:34:30 -5.34 -4.65 -522.032870 2 1 -1.1053 iter: 97 09:35:24 -5.69 -4.81 -522.033548 2 1 -1.1161 iter: 98 09:36:18 -6.07 -4.66 -522.033746 2 1 -1.1118 iter: 99 09:37:12 -6.27 -4.43 -522.032607 2 1 -1.1021 iter: 100 09:38:06 -5.98 -4.50 -522.031464 2 1 -1.0773 iter: 101 09:39:00 -6.25 -4.48 -522.032112 2 1 -1.0740 iter: 102 09:39:54 -6.53 -4.58 -522.032489 2 1 -1.0743 iter: 103 09:40:48 -6.86 -4.72 -522.032185 2 1 -1.0697 iter: 104 09:41:42 -6.87 -4.88 -522.032678 2 1 -1.0717 iter: 105 09:42:36 -7.06 -4.82 -522.032686 2 1 -1.0682 iter: 106 09:43:30 -7.01 -4.82 -522.032434 2 1 -1.0614 iter: 107 09:44:24 -7.03 -4.90 -522.032272 2 1 -1.0545 iter: 108 09:45:18 -7.31 -4.90 -522.032426 2 1 -1.0525 iter: 109 09:46:12 -7.45 -5.01 -522.032347 2 1 -1.0494 Converged after 109 iterations. Dipole moment: (-52.770574, -58.006043, -0.356224) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.057175) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002912) 1 O ( 0.000000, 0.000000, -0.020945) 2 O ( 0.000000, 0.000000, 0.006540) 3 O ( 0.000000, 0.000000, 0.006564) 4 O ( 0.000000, 0.000000, -0.000710) 5 O ( 0.000000, 0.000000, -0.003659) 6 O ( 0.000000, 0.000000, 0.001002) 7 O ( 0.000000, 0.000000, 0.000924) 8 O ( 0.000000, 0.000000, 0.078996) 9 O ( 0.000000, 0.000000, 0.014766) 10 O ( 0.000000, 0.000000, -0.000435) 11 O ( 0.000000, 0.000000, -0.000061) 12 O ( 0.000000, 0.000000, -0.111694) 13 O ( 0.000000, 0.000000, -0.005838) 14 O ( 0.000000, 0.000000, 0.002852) 15 O ( 0.000000, 0.000000, -0.020983) 16 O ( 0.000000, 0.000000, 0.006756) 17 O ( 0.000000, 0.000000, 0.006776) 18 O ( 0.000000, 0.000000, -0.001097) 19 O ( 0.000000, 0.000000, -0.003753) 20 O ( 0.000000, 0.000000, -0.000121) 21 O ( 0.000000, 0.000000, -0.000197) 22 O ( 0.000000, 0.000000, 0.080614) 23 O ( 0.000000, 0.000000, 0.014344) 24 O ( 0.000000, 0.000000, -0.004293) 25 O ( 0.000000, 0.000000, -0.003982) 26 O ( 0.000000, 0.000000, -0.107368) 27 O ( 0.000000, 0.000000, 0.013617) 28 O ( 0.000000, 0.000000, 0.013784) 29 O ( 0.000000, 0.000000, 0.000613) 30 O ( 0.000000, 0.000000, -0.020976) 31 O ( 0.000000, 0.000000, 0.006731) 32 O ( 0.000000, 0.000000, 0.006750) 33 O ( 0.000000, 0.000000, 0.002249) 34 O ( 0.000000, 0.000000, -0.004062) 35 O ( 0.000000, 0.000000, -0.000149) 36 O ( 0.000000, 0.000000, -0.000225) 37 O ( 0.000000, 0.000000, 0.015923) 38 O ( 0.000000, 0.000000, 0.023519) 39 O ( 0.000000, 0.000000, -0.004186) 40 O ( 0.000000, 0.000000, -0.003877) 41 O ( 0.000000, 0.000000, 0.013977) 42 O ( 0.000000, 0.000000, 0.014335) 43 O ( 0.000000, 0.000000, -0.129012) 44 O ( 0.000000, 0.000000, -0.128884) 45 O ( 0.000000, 0.000000, -0.130143) 46 Ru ( 0.000000, 0.000000, 0.109102) 47 Ru ( 0.000000, 0.000000, -0.517213) 48 Ru ( 0.000000, 0.000000, 0.044392) 49 Ru ( 0.000000, 0.000000, -0.051736) 50 Ru ( 0.000000, 0.000000, -0.009703) 51 Ru ( 0.000000, 0.000000, 0.090383) 52 Ru ( 0.000000, 0.000000, -0.011558) 53 Ru ( 0.000000, 0.000000, -0.605297) 54 Ru ( 0.000000, 0.000000, 0.109877) 55 Ru ( 0.000000, 0.000000, -0.511775) 56 Ru ( 0.000000, 0.000000, 0.046092) 57 Ru ( 0.000000, 0.000000, -0.031085) 58 Ru ( 0.000000, 0.000000, -0.009648) 59 Ru ( 0.000000, 0.000000, 0.105763) 60 Ru ( 0.000000, 0.000000, -0.007464) 61 Ru ( 0.000000, 0.000000, 0.107892) 62 Ru ( 0.000000, 0.000000, -0.510945) 63 Ru ( 0.000000, 0.000000, 0.029196) 64 Ru ( 0.000000, 0.000000, -0.030265) 65 Ru ( 0.000000, 0.000000, -0.039612) 66 Ru ( 0.000000, 0.000000, 0.118066) 67 Ru ( 0.000000, 0.000000, -0.088200) 68 O ( 0.000000, 0.000000, -0.060018) 69 O ( 0.000000, 0.000000, -0.013455) 70 O ( 0.000000, 0.000000, -0.016454) 71 O ( 0.000000, 0.000000, -0.005417) 72 Ni ( 0.000000, 0.000000, 0.672212) 73 Ni ( 0.000000, 0.000000, 0.679862) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +392.730126 Potential: -551.532112 External: +0.000000 XC: -386.479844 Entropy (-ST): -1.729482 Local: +24.114224 -------------------------- Free energy: -522.897089 Extrapolated: -522.032347 Dipole-layer corrected work functions: 5.654407, 6.735161 eV Spin contamination: 2.828519 electrons Fermi level: -6.19478 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26543 0.22321 -6.28985 0.24041 0 341 -6.19451 0.16644 -6.22469 0.19141 0 342 -6.15293 0.13228 -6.22219 0.18936 0 343 -6.11816 0.10576 -6.16768 0.14421 1 340 -6.22290 0.18995 -6.26742 0.22467 1 341 -6.18180 0.15586 -6.24995 0.21151 1 342 -6.13230 0.11623 -6.22543 0.19201 1 343 -6.09047 0.08685 -6.17332 0.14885 Gap: 0.028 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=341, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00108 0.00875 -0.34150 1 O 0.00068 -0.00250 0.42785 2 O -0.47285 -0.00011 -0.66833 3 O 0.47236 -0.00009 -0.66832 4 O 0.00439 -0.00350 -0.01398 5 O 0.01037 0.02452 0.03662 6 O -0.03562 -0.00116 -0.03760 7 O 0.03742 -0.00083 -0.03401 8 O -0.02346 -0.02940 -0.05226 9 O -0.00102 -0.01463 0.01153 10 O -0.04013 0.00349 -0.00138 11 O 0.02395 0.00366 0.00310 12 O 0.00120 0.03017 0.07445 13 O 0.00671 0.00679 -0.01487 14 O 0.00111 -0.01271 -0.34086 15 O 0.00046 0.00517 0.42841 16 O -0.46998 -0.00438 -0.66926 17 O 0.46954 -0.00446 -0.66924 18 O 0.00324 -0.00668 -0.00412 19 O 0.00874 -0.04219 0.03680 20 O -0.03667 -0.00570 -0.05541 21 O 0.03802 -0.00491 -0.05226 22 O -0.01750 -0.00933 -0.05151 23 O 0.00121 0.01442 0.00700 24 O 0.00750 -0.01431 -0.03263 25 O -0.03757 -0.01371 -0.01420 26 O 0.00246 -0.05222 0.07738 27 O 0.07695 -0.07006 -0.01026 28 O -0.04787 -0.05626 -0.05131 29 O 0.00058 -0.00038 -0.37996 30 O 0.00046 -0.00036 0.43719 31 O -0.47003 0.00440 -0.66957 32 O 0.46963 0.00446 -0.66954 33 O 0.00422 -0.00491 -0.02189 34 O 0.01476 -0.00677 0.81431 35 O -0.03437 0.00269 -0.05901 36 O 0.03546 0.00154 -0.05643 37 O 0.00624 -0.00109 -0.02705 38 O -0.00026 0.00005 -0.01240 39 O 0.00377 0.00032 -0.03048 40 O -0.03851 0.00215 -0.00943 41 O 0.06094 0.04143 -0.02965 42 O -0.05648 0.03405 -0.02772 43 O 0.00006 0.00064 1.48597 44 O 0.00015 0.00037 1.48465 45 O -0.00014 0.00037 1.49030 46 Ru 0.00057 -0.00375 1.65846 47 Ru 0.00033 0.00048 -2.43421 48 Ru -0.00264 -0.03541 0.46560 49 Ru -0.00664 0.00188 -0.49170 50 Ru -0.00250 -0.03563 0.06044 51 Ru 0.00158 -0.00558 0.01685 52 Ru 0.00796 -0.01440 0.03998 53 Ru 0.00238 -0.00218 0.05070 54 Ru 0.00053 0.00337 1.65797 55 Ru 0.00046 -0.00183 -2.41941 56 Ru -0.00163 0.02099 0.47673 57 Ru -0.00639 0.22002 -0.28622 58 Ru -0.00461 0.04085 0.06163 59 Ru -0.00298 -0.01631 -0.00631 60 Ru -0.00607 0.03240 0.04006 61 Ru 0.00051 0.00015 1.67465 62 Ru 0.00038 0.00072 -2.42175 63 Ru -0.00157 0.00024 0.51025 64 Ru -0.00657 -0.21657 -0.28539 65 Ru -0.01272 0.00229 0.04445 66 Ru -0.00083 0.01179 -0.00730 67 Ru 0.01233 0.00468 0.03964 68 O 0.00038 0.00296 0.01950 69 O -0.00798 -0.00134 0.00157 70 O -0.00499 -0.00023 -0.00514 71 O -0.00549 -0.00794 -0.01962 72 Ni 0.00790 -0.03984 -0.07100 73 Ni -0.00122 0.07837 -0.07449 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198235 -0.016598 20.173902 ( 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 -0.006690 0.118192 23.265229 ( 0.0000, 0.0000, 0.0000) 9 O 3.196344 0.008263 22.717449 ( 0.0000, 0.0000, 0.0000) 10 O 1.262879 1.550466 21.347960 ( 0.0000, 0.0000, 0.0000) 11 O 5.134770 1.549971 21.345393 ( 0.0000, 0.0000, 0.0000) 12 O -0.012025 0.042098 25.728001 ( 0.0000, 0.0000, 0.0000) 13 O 4.403883 1.551635 24.651565 ( 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 3.198797 3.120617 20.176087 ( 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 -0.006543 2.987626 23.264724 ( 0.0000, 0.0000, 0.0000) 23 O 3.196880 3.089629 22.710504 ( 0.0000, 0.0000, 0.0000) 24 O 1.244610 4.666549 21.437303 ( 0.0000, 0.0000, 0.0000) 25 O 5.156756 4.667774 21.435405 ( 0.0000, 0.0000, 0.0000) 26 O -0.012581 3.061950 25.727173 ( 0.0000, 0.0000, 0.0000) 27 O 4.426946 4.668234 24.627152 ( 0.0000, 0.0000, 0.0000) 28 O 1.947869 4.667354 24.626731 ( 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 3.199059 6.216426 20.181591 ( 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 -0.003827 6.215090 23.447943 ( 0.0000, 0.0000, 0.0000) 38 O 3.196790 6.215632 22.713603 ( 0.0000, 0.0000, 0.0000) 39 O 1.245289 7.763785 21.437916 ( 0.0000, 0.0000, 0.0000) 40 O 5.156783 7.763299 21.435267 ( 0.0000, 0.0000, 0.0000) 41 O 4.425838 7.759937 24.635237 ( 0.0000, 0.0000, 0.0000) 42 O 1.945571 7.759399 24.641791 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002093 -0.002748 21.397229 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199444 1.549986 21.448803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185847 -0.028886 24.869388 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012429 1.551686 24.640819 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001923 3.106914 21.396631 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201216 4.662507 21.462128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187694 3.132606 24.864527 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003538 6.215603 21.501723 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201448 7.769149 21.463572 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186242 6.214119 24.871195 ( 0.0000, 0.0000, 0.0000) 68 O 3.194662 6.191619 26.567812 ( 0.0000, 0.0000, 0.0000) 69 O 3.194754 3.084381 26.555894 ( 0.0000, 0.0000, 0.0000) 70 O 3.194513 0.024634 26.560689 ( 0.0000, 0.0000, 0.0000) 71 O 1.969841 1.551226 24.641990 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.011568 7.837052 24.547531 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.010049 4.589307 24.544600 ( 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 09:48:25 -4.16 +inf -522.030614 3 1 -1.0687 iter: 2 09:49:19 -4.46 -3.55 -522.088445 3 1 -0.9219 iter: 3 09:50:13 -4.51 -2.89 -522.043209 3 1 -1.0974 iter: 4 09:51:07 -4.80 -2.97 -522.035827 3 1 -1.0535 iter: 5 09:52:02 -5.52 -3.85 -522.038206 2 1 -1.0298 iter: 6 09:52:56 -6.00 -3.65 -522.034191 2 1 -1.0450 iter: 7 09:53:51 -6.60 -4.26 -522.035001 2 1 -1.0474 iter: 8 09:54:45 -6.72 -4.39 -522.035030 2 1 -1.0481 iter: 9 09:55:39 -6.90 -4.46 -522.035197 2 1 -1.0453 iter: 10 09:56:33 -6.87 -4.36 -522.034801 2 1 -1.0513 iter: 11 09:57:27 -6.95 -4.24 -522.035263 2 1 -1.0505 iter: 12 09:58:21 -6.89 -4.52 -522.035517 2 1 -1.0485 iter: 13 09:59:15 -7.05 -4.85 -522.035337 2 1 -1.0492 iter: 14 10:00:09 -7.44 -4.67 -522.035550 2 1 -1.0492 Converged after 14 iterations. Dipole moment: (-52.734911, -57.948128, -0.355743) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.049739) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003757) 1 O ( 0.000000, 0.000000, -0.020739) 2 O ( 0.000000, 0.000000, 0.008511) 3 O ( 0.000000, 0.000000, 0.008539) 4 O ( 0.000000, 0.000000, -0.001025) 5 O ( 0.000000, 0.000000, -0.004422) 6 O ( 0.000000, 0.000000, 0.001254) 7 O ( 0.000000, 0.000000, 0.001171) 8 O ( 0.000000, 0.000000, 0.080033) 9 O ( 0.000000, 0.000000, 0.015539) 10 O ( 0.000000, 0.000000, -0.000393) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.120023) 13 O ( 0.000000, 0.000000, -0.005812) 14 O ( 0.000000, 0.000000, 0.003686) 15 O ( 0.000000, 0.000000, -0.020759) 16 O ( 0.000000, 0.000000, 0.008680) 17 O ( 0.000000, 0.000000, 0.008703) 18 O ( 0.000000, 0.000000, -0.001443) 19 O ( 0.000000, 0.000000, -0.004509) 20 O ( 0.000000, 0.000000, 0.000073) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, 0.081594) 23 O ( 0.000000, 0.000000, 0.015082) 24 O ( 0.000000, 0.000000, -0.004240) 25 O ( 0.000000, 0.000000, -0.003904) 26 O ( 0.000000, 0.000000, -0.115929) 27 O ( 0.000000, 0.000000, 0.013680) 28 O ( 0.000000, 0.000000, 0.013819) 29 O ( 0.000000, 0.000000, 0.001453) 30 O ( 0.000000, 0.000000, -0.020642) 31 O ( 0.000000, 0.000000, 0.008668) 32 O ( 0.000000, 0.000000, 0.008690) 33 O ( 0.000000, 0.000000, 0.001889) 34 O ( 0.000000, 0.000000, -0.004693) 35 O ( 0.000000, 0.000000, 0.000045) 36 O ( 0.000000, 0.000000, -0.000036) 37 O ( 0.000000, 0.000000, 0.016701) 38 O ( 0.000000, 0.000000, 0.024008) 39 O ( 0.000000, 0.000000, -0.004130) 40 O ( 0.000000, 0.000000, -0.003794) 41 O ( 0.000000, 0.000000, 0.014054) 42 O ( 0.000000, 0.000000, 0.014424) 43 O ( 0.000000, 0.000000, -0.131484) 44 O ( 0.000000, 0.000000, -0.131266) 45 O ( 0.000000, 0.000000, -0.132010) 46 Ru ( 0.000000, 0.000000, 0.137421) 47 Ru ( 0.000000, 0.000000, -0.529433) 48 Ru ( 0.000000, 0.000000, 0.051032) 49 Ru ( 0.000000, 0.000000, -0.059197) 50 Ru ( 0.000000, 0.000000, -0.001307) 51 Ru ( 0.000000, 0.000000, 0.085753) 52 Ru ( 0.000000, 0.000000, -0.015215) 53 Ru ( 0.000000, 0.000000, -0.634124) 54 Ru ( 0.000000, 0.000000, 0.137607) 55 Ru ( 0.000000, 0.000000, -0.517062) 56 Ru ( 0.000000, 0.000000, 0.052783) 57 Ru ( 0.000000, 0.000000, -0.036761) 58 Ru ( 0.000000, 0.000000, -0.001122) 59 Ru ( 0.000000, 0.000000, 0.105617) 60 Ru ( 0.000000, 0.000000, -0.011075) 61 Ru ( 0.000000, 0.000000, 0.133374) 62 Ru ( 0.000000, 0.000000, -0.517114) 63 Ru ( 0.000000, 0.000000, 0.033568) 64 Ru ( 0.000000, 0.000000, -0.035973) 65 Ru ( 0.000000, 0.000000, -0.035849) 66 Ru ( 0.000000, 0.000000, 0.118913) 67 Ru ( 0.000000, 0.000000, -0.090060) 68 O ( 0.000000, 0.000000, -0.061432) 69 O ( 0.000000, 0.000000, -0.016272) 70 O ( 0.000000, 0.000000, -0.019313) 71 O ( 0.000000, 0.000000, -0.005381) 72 Ni ( 0.000000, 0.000000, 0.666806) 73 Ni ( 0.000000, 0.000000, 0.674070) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +392.783538 Potential: -551.574593 External: +0.000000 XC: -386.493897 Entropy (-ST): -1.726903 Local: +24.112853 -------------------------- Free energy: -522.899002 Extrapolated: -522.035550 Dipole-layer corrected work functions: 5.654688, 6.733982 eV Spin contamination: 2.935498 electrons Fermi level: -6.19433 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26354 0.22214 -6.29288 0.24273 0 341 -6.19358 0.16604 -6.22534 0.19230 0 342 -6.15069 0.13087 -6.22257 0.19004 0 343 -6.12122 0.10831 -6.16852 0.14527 1 340 -6.22318 0.19054 -6.26744 0.22501 1 341 -6.18240 0.15674 -6.25191 0.21336 1 342 -6.13165 0.11607 -6.21961 0.18762 1 343 -6.08824 0.08571 -6.17297 0.14893 Gap: 0.026 eV Transition (v -> c): (s=1, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=341, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00102 0.00861 -0.34257 1 O 0.00071 -0.00321 0.42955 2 O -0.47140 -0.00013 -0.66832 3 O 0.47093 -0.00010 -0.66831 4 O 0.00381 -0.00038 -0.01077 5 O 0.01012 0.02452 0.04233 6 O -0.03586 -0.00112 -0.03844 7 O 0.03777 -0.00084 -0.03474 8 O -0.02310 -0.02724 -0.03119 9 O -0.00181 -0.01300 0.01054 10 O -0.03110 0.00263 -0.00170 11 O 0.02033 0.00324 0.00052 12 O 0.00036 0.02517 0.05950 13 O -0.00327 0.00533 -0.01457 14 O 0.00106 -0.01240 -0.34200 15 O 0.00048 0.00598 0.42991 16 O -0.46823 -0.00442 -0.66919 17 O 0.46779 -0.00450 -0.66917 18 O 0.00283 -0.00971 -0.00252 19 O 0.00836 -0.04185 0.04277 20 O -0.03694 -0.00586 -0.05666 21 O 0.03840 -0.00509 -0.05351 22 O -0.01595 -0.00955 -0.02981 23 O 0.00026 0.01224 0.00618 24 O 0.00738 -0.01010 -0.02863 25 O -0.03254 -0.00906 -0.01195 26 O 0.00282 -0.04464 0.06088 27 O 0.05914 -0.05585 -0.00477 28 O -0.03413 -0.04569 -0.04275 29 O 0.00056 -0.00037 -0.38097 30 O 0.00050 -0.00046 0.43656 31 O -0.46831 0.00447 -0.66951 32 O 0.46792 0.00452 -0.66948 33 O 0.00419 -0.00496 -0.01668 34 O 0.01383 -0.00680 0.81411 35 O -0.03454 0.00262 -0.06037 36 O 0.03573 0.00153 -0.05778 37 O 0.00477 0.00037 -0.02727 38 O -0.00072 -0.00124 -0.00814 39 O 0.00488 -0.00246 -0.02697 40 O -0.03385 -0.00181 -0.00779 41 O 0.04162 0.02887 -0.01946 42 O -0.04368 0.02637 -0.02243 43 O 0.00006 0.00123 1.48295 44 O 0.00016 -0.00024 1.48176 45 O -0.00013 0.00043 1.48897 46 Ru 0.00056 -0.00416 1.65780 47 Ru 0.00034 0.00050 -2.43918 48 Ru -0.00272 -0.03512 0.46297 49 Ru -0.00681 0.00179 -0.48732 50 Ru -0.00487 -0.02289 0.01776 51 Ru -0.00135 -0.00557 0.01215 52 Ru 0.00634 -0.00463 0.01393 53 Ru 0.00166 -0.00413 0.04456 54 Ru 0.00052 0.00382 1.65730 55 Ru 0.00047 -0.00198 -2.42165 56 Ru -0.00165 0.02040 0.47518 57 Ru -0.00633 0.21950 -0.28469 58 Ru -0.00618 0.02295 0.01855 59 Ru -0.00633 -0.00728 -0.00981 60 Ru -0.00363 0.01512 0.01833 61 Ru 0.00048 0.00011 1.67374 62 Ru 0.00037 0.00086 -2.42436 63 Ru -0.00167 0.00024 0.50790 64 Ru -0.00650 -0.21609 -0.28381 65 Ru -0.01328 -0.00043 0.02001 66 Ru -0.00520 0.00397 -0.01063 67 Ru 0.01259 0.00131 0.01628 68 O 0.00021 0.00149 0.02057 69 O -0.00884 -0.00099 0.01536 70 O -0.00527 -0.00078 0.01284 71 O 0.00356 -0.00691 -0.01926 72 Ni 0.00825 -0.03321 -0.05148 73 Ni 0.00100 0.06084 -0.05236 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197924 -0.016855 20.172750 ( 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 -0.008131 0.113684 23.263754 ( 0.0000, 0.0000, 0.0000) 9 O 3.195906 0.007654 22.717561 ( 0.0000, 0.0000, 0.0000) 10 O 1.261052 1.550361 21.349260 ( 0.0000, 0.0000, 0.0000) 11 O 5.135378 1.549748 21.346825 ( 0.0000, 0.0000, 0.0000) 12 O -0.012380 0.044738 25.732846 ( 0.0000, 0.0000, 0.0000) 13 O 4.403695 1.552033 24.652569 ( 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 3.198584 3.120217 20.175452 ( 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 -0.007586 2.990724 23.263461 ( 0.0000, 0.0000, 0.0000) 23 O 3.196614 3.089111 22.709935 ( 0.0000, 0.0000, 0.0000) 24 O 1.244644 4.665693 21.434346 ( 0.0000, 0.0000, 0.0000) 25 O 5.155121 4.667416 21.433323 ( 0.0000, 0.0000, 0.0000) 26 O -0.012558 3.058132 25.732719 ( 0.0000, 0.0000, 0.0000) 27 O 4.428787 4.664927 24.627087 ( 0.0000, 0.0000, 0.0000) 28 O 1.947563 4.664835 24.623731 ( 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 3.198616 6.216171 20.180664 ( 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 -0.003522 6.214826 23.444826 ( 0.0000, 0.0000, 0.0000) 38 O 3.196711 6.215478 22.712560 ( 0.0000, 0.0000, 0.0000) 39 O 1.245212 7.763780 21.435047 ( 0.0000, 0.0000, 0.0000) 40 O 5.155278 7.763152 21.433217 ( 0.0000, 0.0000, 0.0000) 41 O 4.427108 7.761941 24.633272 ( 0.0000, 0.0000, 0.0000) 42 O 1.944265 7.760912 24.640551 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001751 -0.004361 21.397811 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199090 1.549424 21.449293 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185890 -0.029444 24.871086 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012613 1.551665 24.642331 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001429 3.108387 21.397352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200824 4.661818 21.461671 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187554 3.133701 24.866845 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003043 6.215482 21.501713 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201218 7.769416 21.463084 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186772 6.214298 24.871652 ( 0.0000, 0.0000, 0.0000) 68 O 3.195250 6.191843 26.568842 ( 0.0000, 0.0000, 0.0000) 69 O 3.194358 3.084756 26.557905 ( 0.0000, 0.0000, 0.0000) 70 O 3.195211 0.023346 26.562150 ( 0.0000, 0.0000, 0.0000) 71 O 1.969626 1.550874 24.641331 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.011512 7.840289 24.541430 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.009976 4.587314 24.539126 ( 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 10:02:18 -3.08 +inf -522.043250 3 1 -1.0340 iter: 2 10:03:12 -3.52 -2.92 -522.196734 3 1 -1.1998 iter: 3 10:04:06 -3.62 -2.53 -522.378863 3 1 -0.6144 iter: 4 10:05:00 -3.73 -2.39 -522.031625 3 1 -0.9138 iter: 5 10:05:54 -4.57 -3.52 -522.038787 2 1 -0.9952 iter: 6 10:06:47 -4.95 -3.68 -522.038496 2 1 -1.0238 iter: 7 10:07:41 -5.32 -3.85 -522.038420 2 1 -1.0391 iter: 8 10:08:35 -5.55 -3.89 -522.041659 2 1 -1.0326 iter: 9 10:09:29 -5.86 -3.76 -522.038225 2 1 -1.0513 iter: 10 10:10:24 -5.87 -3.87 -522.041426 2 1 -1.0294 iter: 11 10:11:17 -5.69 -3.58 -522.037173 2 1 -1.0595 iter: 12 10:12:11 -5.87 -3.73 -522.039840 2 1 -1.0511 iter: 13 10:13:05 -6.13 -4.18 -522.038497 2 1 -1.0564 iter: 14 10:13:59 -6.45 -4.17 -522.038438 2 1 -1.0612 iter: 15 10:14:53 -6.76 -4.08 -522.039739 2 1 -1.0557 iter: 16 10:15:47 -7.06 -4.53 -522.039438 2 1 -1.0533 iter: 17 10:16:41 -7.41 -4.42 -522.039591 2 1 -1.0543 Converged after 17 iterations. Dipole moment: (-52.533938, -57.699979, -0.356583) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.053182) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004450) 1 O ( 0.000000, 0.000000, -0.020634) 2 O ( 0.000000, 0.000000, 0.009931) 3 O ( 0.000000, 0.000000, 0.009962) 4 O ( 0.000000, 0.000000, -0.001265) 5 O ( 0.000000, 0.000000, -0.005136) 6 O ( 0.000000, 0.000000, 0.001389) 7 O ( 0.000000, 0.000000, 0.001303) 8 O ( 0.000000, 0.000000, 0.080706) 9 O ( 0.000000, 0.000000, 0.016194) 10 O ( 0.000000, 0.000000, -0.000337) 11 O ( 0.000000, 0.000000, 0.000123) 12 O ( 0.000000, 0.000000, -0.126691) 13 O ( 0.000000, 0.000000, -0.005818) 14 O ( 0.000000, 0.000000, 0.004370) 15 O ( 0.000000, 0.000000, -0.020640) 16 O ( 0.000000, 0.000000, 0.010042) 17 O ( 0.000000, 0.000000, 0.010066) 18 O ( 0.000000, 0.000000, -0.001728) 19 O ( 0.000000, 0.000000, -0.005193) 20 O ( 0.000000, 0.000000, 0.000175) 21 O ( 0.000000, 0.000000, 0.000087) 22 O ( 0.000000, 0.000000, 0.082044) 23 O ( 0.000000, 0.000000, 0.015731) 24 O ( 0.000000, 0.000000, -0.004244) 25 O ( 0.000000, 0.000000, -0.003843) 26 O ( 0.000000, 0.000000, -0.123501) 27 O ( 0.000000, 0.000000, 0.014043) 28 O ( 0.000000, 0.000000, 0.014050) 29 O ( 0.000000, 0.000000, 0.002088) 30 O ( 0.000000, 0.000000, -0.020456) 31 O ( 0.000000, 0.000000, 0.010044) 32 O ( 0.000000, 0.000000, 0.010067) 33 O ( 0.000000, 0.000000, 0.001489) 34 O ( 0.000000, 0.000000, -0.005229) 35 O ( 0.000000, 0.000000, 0.000147) 36 O ( 0.000000, 0.000000, 0.000059) 37 O ( 0.000000, 0.000000, 0.017413) 38 O ( 0.000000, 0.000000, 0.024333) 39 O ( 0.000000, 0.000000, -0.004140) 40 O ( 0.000000, 0.000000, -0.003728) 41 O ( 0.000000, 0.000000, 0.014407) 42 O ( 0.000000, 0.000000, 0.014815) 43 O ( 0.000000, 0.000000, -0.132270) 44 O ( 0.000000, 0.000000, -0.131967) 45 O ( 0.000000, 0.000000, -0.132312) 46 Ru ( 0.000000, 0.000000, 0.158764) 47 Ru ( 0.000000, 0.000000, -0.537219) 48 Ru ( 0.000000, 0.000000, 0.054794) 49 Ru ( 0.000000, 0.000000, -0.064835) 50 Ru ( 0.000000, 0.000000, 0.002938) 51 Ru ( 0.000000, 0.000000, 0.083782) 52 Ru ( 0.000000, 0.000000, -0.018827) 53 Ru ( 0.000000, 0.000000, -0.662451) 54 Ru ( 0.000000, 0.000000, 0.158376) 55 Ru ( 0.000000, 0.000000, -0.520141) 56 Ru ( 0.000000, 0.000000, 0.056642) 57 Ru ( 0.000000, 0.000000, -0.041156) 58 Ru ( 0.000000, 0.000000, 0.003678) 59 Ru ( 0.000000, 0.000000, 0.105172) 60 Ru ( 0.000000, 0.000000, -0.014755) 61 Ru ( 0.000000, 0.000000, 0.152175) 62 Ru ( 0.000000, 0.000000, -0.520914) 63 Ru ( 0.000000, 0.000000, 0.035648) 64 Ru ( 0.000000, 0.000000, -0.040441) 65 Ru ( 0.000000, 0.000000, -0.033435) 66 Ru ( 0.000000, 0.000000, 0.119786) 67 Ru ( 0.000000, 0.000000, -0.091663) 68 O ( 0.000000, 0.000000, -0.062734) 69 O ( 0.000000, 0.000000, -0.018953) 70 O ( 0.000000, 0.000000, -0.021951) 71 O ( 0.000000, 0.000000, -0.005399) 72 Ni ( 0.000000, 0.000000, 0.669706) 73 Ni ( 0.000000, 0.000000, 0.675878) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +392.750403 Potential: -551.560082 External: +0.000000 XC: -386.475247 Entropy (-ST): -1.723771 Local: +24.107220 -------------------------- Free energy: -522.901477 Extrapolated: -522.039591 Dipole-layer corrected work functions: 5.654392, 6.736236 eV Spin contamination: 3.037227 electrons Fermi level: -6.19531 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26249 0.22064 -6.29767 0.24522 0 341 -6.19185 0.16378 -6.22727 0.19307 0 342 -6.14937 0.12904 -6.22512 0.19132 0 343 -6.12477 0.11020 -6.17074 0.14629 1 340 -6.22560 0.19171 -6.26896 0.22541 1 341 -6.18443 0.15761 -6.25517 0.21511 1 342 -6.13198 0.11558 -6.21644 0.18421 1 343 -6.08748 0.08461 -6.17187 0.14722 Gap: 0.024 eV Transition (v -> c): (s=1, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=341, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00086 0.00918 -0.34351 1 O 0.00087 -0.00352 0.42843 2 O -0.47069 -0.00017 -0.66839 3 O 0.47023 -0.00013 -0.66840 4 O 0.00383 0.00915 0.00227 5 O 0.00889 0.02861 0.04237 6 O -0.03501 -0.00109 -0.03985 7 O 0.03706 -0.00082 -0.03683 8 O -0.03314 -0.00839 0.01165 9 O -0.00231 -0.00902 0.00456 10 O -0.01145 -0.00157 0.00380 11 O 0.01064 0.00139 0.00031 12 O -0.00287 0.02208 0.00684 13 O -0.00602 0.00179 -0.01868 14 O 0.00100 -0.01262 -0.34314 15 O 0.00057 0.00654 0.42872 16 O -0.46705 -0.00450 -0.66915 17 O 0.46664 -0.00456 -0.66914 18 O 0.00261 -0.01853 0.00617 19 O 0.00628 -0.04560 0.04423 20 O -0.03661 -0.00602 -0.05842 21 O 0.03813 -0.00549 -0.05633 22 O -0.02060 -0.02509 0.01304 23 O -0.00064 0.00979 0.00003 24 O 0.00858 -0.00164 -0.01928 25 O -0.02537 -0.00182 -0.01112 26 O 0.00403 -0.03113 0.00317 27 O 0.02018 -0.02292 -0.00035 28 O -0.00304 -0.02205 -0.02338 29 O 0.00045 -0.00050 -0.38109 30 O 0.00073 -0.00059 0.43388 31 O -0.46717 0.00459 -0.66953 32 O 0.46683 0.00462 -0.66948 33 O 0.00497 -0.00503 -0.00395 34 O 0.01094 -0.00737 0.80561 35 O -0.03384 0.00204 -0.06261 36 O 0.03500 0.00119 -0.06121 37 O -0.00263 0.00389 -0.04233 38 O -0.00202 -0.00428 0.00244 39 O 0.00964 -0.00780 -0.01841 40 O -0.02769 -0.00893 -0.00730 41 O 0.00091 -0.00629 0.00203 42 O -0.01473 0.00348 -0.01345 43 O 0.00008 0.00205 1.48194 44 O 0.00020 -0.00095 1.48075 45 O -0.00011 0.00053 1.48880 46 Ru 0.00055 -0.00434 1.65723 47 Ru 0.00025 0.00062 -2.44059 48 Ru -0.00307 -0.03527 0.45618 49 Ru -0.00716 0.00160 -0.48474 50 Ru -0.01173 0.00890 -0.03000 51 Ru -0.00355 -0.00381 0.00441 52 Ru 0.00055 0.02350 0.00428 53 Ru -0.00027 -0.00862 0.03847 54 Ru 0.00051 0.00403 1.65679 55 Ru 0.00034 -0.00202 -2.42063 56 Ru -0.00176 0.01880 0.47227 57 Ru -0.00580 0.21976 -0.28636 58 Ru -0.01094 -0.02082 -0.02881 59 Ru -0.01216 0.00453 -0.01552 60 Ru 0.00298 -0.03158 0.00683 61 Ru 0.00043 0.00008 1.67263 62 Ru 0.00020 0.00078 -2.42395 63 Ru -0.00239 0.00013 0.50461 64 Ru -0.00599 -0.21654 -0.28526 65 Ru -0.01544 -0.00498 -0.02597 66 Ru -0.01304 -0.00834 -0.01628 67 Ru 0.01083 -0.00670 -0.00119 68 O -0.00198 -0.00192 -0.01147 69 O -0.01436 -0.00096 0.00850 70 O -0.01127 -0.00063 0.00436 71 O 0.00733 -0.00533 -0.01420 72 Ni 0.00871 -0.03723 0.01804 73 Ni 0.00670 0.03737 0.02047 Writing to Ni-AC1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 9.327 9.327 0.1% | Symmetrize density: 0.000 0.000 0.0% | Forces: 91.039 91.039 0.6% | Hamiltonian: 3.998 0.004 0.0% | Atomic: 0.003 0.003 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.004 0.004 0.0% | Communicate: 1.991 1.991 0.0% | Hartree integrate/restrict: 0.031 0.031 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.954 0.360 0.0% | Communicate bwd 0: 0.119 0.119 0.0% | Communicate bwd 1: 0.113 0.113 0.0% | Communicate fwd 0: 0.107 0.107 0.0% | Communicate fwd 1: 0.124 0.124 0.0% | fft: 0.062 0.062 0.0% | fft2: 0.070 0.070 0.0% | XC 3D grid: 1.005 1.005 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 41.045 3.679 0.0% | LCAO eigensolver: 20.079 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.344 6.344 0.0% | Orbital Layouts: 13.662 13.662 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.050 0.050 0.0% | LCAO to grid: 14.255 14.255 0.1% | Set positions (LCAO WFS): 3.033 2.454 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.314 0.314 0.0% | mktci: 0.260 0.260 0.0% | Redistribute: 0.007 0.007 0.0% | SCF-cycle: 14584.288 133.722 0.9% | Davidson: 14229.456 2262.498 15.0% |-----| Apply hamiltonian: 322.435 322.435 2.1% || Subspace diag: 2196.394 0.133 0.0% | calc_h_matrix: 791.742 548.839 3.6% || Apply hamiltonian: 242.903 242.903 1.6% || diagonalize: 121.882 121.882 0.8% | rotate_psi: 1282.637 1282.637 8.5% |--| calc. matrices: 5634.987 4019.132 26.6% |----------| Apply hamiltonian: 1615.855 1615.855 10.7% |---| diagonalize: 1264.373 1264.373 8.4% |--| rotate_psi: 2548.768 2548.768 16.9% |------| Density: 31.719 0.008 0.0% | Atomic density matrices: 4.852 4.852 0.0% | Mix: 1.449 1.449 0.0% | Multipole moments: 0.236 0.236 0.0% | Pseudo density: 25.173 25.165 0.2% | Symmetrize density: 0.008 0.008 0.0% | Hamiltonian: 146.629 0.143 0.0% | Atomic: 0.132 0.130 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.149 0.149 0.0% | Communicate: 72.673 72.673 0.5% | Hartree integrate/restrict: 1.132 1.132 0.0% | Poisson: 35.061 13.381 0.1% | Communicate bwd 0: 4.373 4.373 0.0% | Communicate bwd 1: 4.174 4.174 0.0% | Communicate fwd 0: 3.830 3.830 0.0% | Communicate fwd 1: 4.448 4.448 0.0% | fft: 2.291 2.291 0.0% | fft2: 2.563 2.563 0.0% | XC 3D grid: 37.176 37.176 0.2% | vbar: 0.165 0.165 0.0% | Orthonormalize: 42.762 0.005 0.0% | calc_s_matrix: 6.934 6.934 0.0% | inverse-cholesky: 18.913 18.913 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 16.908 16.908 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 363.328 363.328 2.4% || ------------------------------------------------------------------- Total: 15093.033 100.0% Memory usage: 526.11 MiB Date: Mon Jun 6 10:16:55 2022