___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node491.cluster Date: Mon Jun 13 18:39:16 2022 Arch: x86_64 Pid: 12279 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: -2816626.798928 Spin-polarized calculation. Magnetic moment: 8.400000 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: 79.76 MiB Calculator: 236.33 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: 0.27 MiB Wavefunctions: 227.87 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.53 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: 75 Number of atomic orbitals: 1353 Number of bands in calculation: 424 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 424 bands from LCAO basis set O ONi O O O Ru Ni O O O O Ru Ni 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 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 1.977059 4.694353 24.568590 ( 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 3.196954 6.216629 20.178554 ( 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 -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 39 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 40 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 41 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 42 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 43 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194183 -0.040978 24.854392 ( 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 -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193349 3.143284 24.852528 ( 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 -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 68 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 69 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 70 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 71 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003532 1.552595 24.740909 ( 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 18:41:25 +0.46 +inf -675.214491 4 1 +0.0425 iter: 2 18:42:29 +0.03 -1.07 -888.322001 37 1 +0.0170 iter: 3 18:43:32 -0.01 -0.93 -831.989872 38 1 +6.8629 iter: 4 18:44:36 -0.55 -0.87 -581.561217 30 1 +0.2962 iter: 5 18:45:40 -0.58 -1.20 -692.503880 36 1 +7.2541 iter: 6 18:46:43 -0.95 -1.03 -600.311722 4 1 +3.1303 iter: 7 18:47:47 -0.91 -1.16 -535.361857 38 1 +3.4511 iter: 8 18:48:51 -1.00 -1.37 -541.483186 35 1 +3.4640 iter: 9 18:49:54 -1.25 -1.33 -538.515616 3 1 +4.9906 iter: 10 18:50:57 -1.72 -1.39 -531.438840 36 1 +2.9381 iter: 11 18:52:01 -2.13 -1.44 -528.655106 33 1 +3.6015 iter: 12 18:53:05 -2.22 -1.47 -537.085294 4 1 +5.2824 iter: 13 18:54:09 -2.03 -1.42 -523.432708 3 1 +3.7865 iter: 14 18:55:13 -1.46 -1.57 -584.084984 4 1 +0.3884 iter: 15 18:56:18 -1.75 -1.26 -527.576827 4 1 +2.2318 iter: 16 18:57:21 -2.23 -1.56 -525.311971 3 1 +3.0768 iter: 17 18:58:24 -2.05 -1.59 -526.347861 36 1 +3.5459 iter: 18 18:59:27 -1.84 -1.58 -549.212222 36 1 +4.7057 iter: 19 19:00:31 -1.86 -1.37 -522.967301 4 1 +2.5738 iter: 20 19:01:35 -1.80 -1.67 -531.285249 3 1 +2.3059 iter: 21 19:02:38 -2.09 -1.51 -523.863060 4 1 +3.1977 iter: 22 19:03:42 -2.16 -1.71 -528.902914 4 1 +3.9543 iter: 23 19:04:45 -2.27 -1.64 -525.601036 3 1 +4.1287 iter: 24 19:05:48 -2.42 -1.84 -525.438275 4 1 +3.9595 iter: 25 19:06:52 -2.48 -1.84 -523.221832 3 1 +3.3039 iter: 26 19:07:56 -1.87 -2.08 -557.826323 3 1 +1.1749 iter: 27 19:08:59 -1.64 -1.35 -525.492109 37 1 +2.9342 iter: 28 19:10:03 -2.53 -1.87 -523.611656 3 1 +2.9653 iter: 29 19:11:06 -2.72 -2.07 -524.796753 3 1 +3.4760 iter: 30 19:12:10 -3.06 -1.94 -524.542012 3 1 +3.6784 iter: 31 19:13:14 -3.30 -2.00 -524.614273 3 1 +3.7990 iter: 32 19:14:18 -2.49 -1.97 -527.426757 3 1 +2.3315 iter: 33 19:15:21 -2.30 -1.71 -522.901931 4 1 +2.3827 iter: 34 19:16:25 -3.19 -2.18 -522.805189 3 1 +2.3979 iter: 35 19:17:28 -3.46 -2.20 -522.871409 3 1 +2.3562 iter: 36 19:18:32 -3.90 -2.19 -522.746103 3 1 +2.4018 iter: 37 19:19:35 -2.79 -2.21 -525.027981 34 1 +2.9956 iter: 38 19:20:39 -2.17 -2.00 -523.663253 36 1 +2.4483 iter: 39 19:21:43 -2.59 -1.98 -522.645770 4 1 +2.4465 iter: 40 19:22:47 -2.81 -2.27 -523.540232 3 1 +2.6648 iter: 41 19:23:50 -3.17 -2.13 -523.119669 3 1 +3.1477 iter: 42 19:24:54 -3.18 -2.23 -523.651578 4 1 +3.5679 iter: 43 19:25:57 -3.18 -2.08 -522.796782 3 1 +3.8593 iter: 44 19:27:01 -3.00 -2.28 -522.634484 3 1 +3.3684 iter: 45 19:28:05 -3.02 -2.22 -522.457495 3 1 +3.1350 iter: 46 19:29:09 -3.67 -2.46 -522.407066 3 1 +2.9454 iter: 47 19:30:13 -3.66 -2.50 -522.450103 3 1 +2.7753 iter: 48 19:31:16 -3.85 -2.43 -522.447355 3 1 +2.7050 iter: 49 19:32:20 -4.27 -2.47 -522.493087 3 1 +2.6725 iter: 50 19:33:23 -3.72 -2.40 -522.713538 3 1 +2.5153 iter: 51 19:34:26 -3.60 -2.26 -522.504828 3 1 +2.4275 iter: 52 19:35:30 -3.77 -2.38 -522.769798 3 1 +2.4594 iter: 53 19:36:34 -3.85 -2.27 -522.918511 3 1 +2.4706 iter: 54 19:37:38 -3.80 -2.19 -522.488492 2 1 +2.4152 iter: 55 19:38:42 -3.06 -2.42 -522.762262 4 1 +2.8688 iter: 56 19:39:45 -2.78 -2.29 -522.568091 4 1 +3.0947 iter: 57 19:40:48 -3.25 -2.40 -522.368122 3 1 +3.0124 iter: 58 19:41:52 -3.78 -2.58 -522.427361 3 1 +2.9341 iter: 59 19:42:56 -3.75 -2.54 -522.338129 3 1 +2.9382 iter: 60 19:44:00 -3.96 -2.79 -522.351203 3 1 +2.9055 iter: 61 19:45:04 -4.17 -2.73 -522.417459 3 1 +2.9611 iter: 62 19:46:07 -4.19 -2.65 -522.366956 3 1 +3.0691 iter: 63 19:47:11 -4.40 -2.80 -522.364559 3 1 +3.1742 iter: 64 19:48:15 -4.54 -2.85 -522.342099 2 1 +3.2429 iter: 65 19:49:18 -4.41 -2.97 -522.357554 3 1 +3.2077 iter: 66 19:50:22 -4.33 -2.74 -522.328550 3 1 +3.1282 iter: 67 19:51:25 -4.48 -3.14 -522.328241 3 1 +3.0385 iter: 68 19:52:29 -4.50 -3.00 -522.328758 2 1 +2.9695 iter: 69 19:53:33 -4.52 -3.24 -522.329229 3 1 +2.9090 iter: 70 19:54:37 -4.97 -3.25 -522.332338 3 1 +2.8670 iter: 71 19:55:41 -4.76 -3.31 -522.336767 3 1 +2.8114 iter: 72 19:56:45 -4.72 -3.08 -522.336418 2 1 +2.7511 iter: 73 19:57:47 -4.92 -3.21 -522.333288 3 1 +2.7349 iter: 74 19:58:51 -5.37 -3.26 -522.336501 2 1 +2.7009 iter: 75 19:59:54 -5.39 -3.24 -522.334283 2 1 +2.6866 iter: 76 20:00:58 -5.09 -3.20 -522.345682 2 1 +2.6570 iter: 77 20:02:01 -5.00 -2.86 -522.351626 2 1 +2.6095 iter: 78 20:03:05 -4.80 -2.80 -522.344188 2 1 +2.5284 iter: 79 20:04:09 -4.67 -2.98 -522.344472 3 1 +2.5130 iter: 80 20:05:13 -4.79 -2.85 -522.343438 3 1 +2.5023 iter: 81 20:06:16 -4.75 -2.85 -522.331988 3 1 +2.4705 iter: 82 20:07:20 -4.69 -3.03 -522.338023 3 1 +2.4864 iter: 83 20:08:23 -4.54 -3.00 -522.342595 2 1 +2.4774 iter: 84 20:09:26 -4.95 -2.87 -522.339419 2 1 +2.5060 iter: 85 20:10:31 -4.79 -2.93 -522.349855 3 1 +2.5898 iter: 86 20:11:34 -4.39 -3.09 -522.353096 3 1 +2.6368 iter: 87 20:12:38 -4.27 -2.80 -522.335817 3 1 +2.6282 iter: 88 20:13:41 -4.73 -3.15 -522.345901 3 1 +2.5831 iter: 89 20:14:45 -5.08 -2.96 -522.344334 3 1 +2.5421 iter: 90 20:15:48 -5.03 -2.97 -522.350999 2 1 +2.4850 iter: 91 20:16:52 -5.06 -2.87 -522.351520 2 1 +2.4493 iter: 92 20:17:56 -4.97 -2.93 -522.359692 2 1 +2.4098 iter: 93 20:18:59 -4.89 -2.86 -522.343244 2 1 +2.3610 iter: 94 20:20:03 -4.65 -3.03 -522.350376 3 1 +2.3661 iter: 95 20:21:06 -5.02 -2.89 -522.340484 3 1 +2.3721 iter: 96 20:22:10 -4.96 -3.04 -522.364180 3 1 +2.3859 iter: 97 20:23:13 -4.36 -2.77 -522.336196 3 1 +2.3123 iter: 98 20:24:17 -4.39 -2.93 -522.347131 2 1 +2.3452 iter: 99 20:25:20 -4.57 -2.81 -522.342493 2 1 +2.4175 iter: 100 20:26:24 -4.28 -3.05 -522.347149 3 1 +2.5607 iter: 101 20:27:28 -4.25 -3.07 -522.339509 3 1 +2.6167 iter: 102 20:28:32 -4.57 -3.34 -522.340163 2 1 +2.6366 iter: 103 20:29:35 -5.26 -3.53 -522.339732 2 1 +2.6314 iter: 104 20:30:38 -5.79 -3.37 -522.340799 2 1 +2.6319 iter: 105 20:31:42 -5.67 -3.51 -522.342808 2 1 +2.6372 iter: 106 20:32:45 -5.62 -3.67 -522.340945 2 1 +2.6410 iter: 107 20:33:49 -6.08 -3.63 -522.341690 2 1 +2.6492 iter: 108 20:34:52 -6.28 -3.56 -522.341990 2 1 +2.6589 iter: 109 20:35:56 -6.41 -3.49 -522.342294 2 1 +2.6664 iter: 110 20:37:00 -6.44 -3.55 -522.341312 2 1 +2.6759 iter: 111 20:38:04 -6.19 -3.46 -522.342144 2 1 +2.6741 iter: 112 20:39:07 -6.01 -3.61 -522.341138 2 1 +2.6741 iter: 113 20:40:11 -5.70 -3.51 -522.341895 3 1 +2.6485 iter: 114 20:41:15 -5.84 -3.63 -522.343796 3 1 +2.6384 iter: 115 20:42:19 -6.15 -3.68 -522.342340 2 1 +2.6269 iter: 116 20:43:23 -5.98 -3.65 -522.342585 2 1 +2.6162 iter: 117 20:44:26 -6.37 -3.67 -522.343063 2 1 +2.6047 iter: 118 20:45:27 -6.47 -3.72 -522.342824 2 1 +2.5991 iter: 119 20:46:29 -6.67 -3.70 -522.342585 2 1 +2.5911 iter: 120 20:47:30 -6.41 -3.68 -522.342887 2 1 +2.5822 iter: 121 20:48:31 -6.21 -3.74 -522.344739 3 1 +2.5783 iter: 122 20:49:32 -6.31 -3.85 -522.343246 2 1 +2.5750 iter: 123 20:50:33 -6.04 -3.71 -522.346194 2 1 +2.5659 iter: 124 20:51:34 -6.10 -3.82 -522.344969 2 1 +2.5714 iter: 125 20:52:35 -6.55 -3.96 -522.345161 2 1 +2.5746 iter: 126 20:53:36 -6.50 -3.94 -522.346225 2 1 +2.5607 iter: 127 20:54:37 -6.12 -3.98 -522.345054 2 1 +2.5310 iter: 128 20:55:37 -6.22 -3.79 -522.344737 2 1 +2.5369 iter: 129 20:56:38 -6.04 -3.77 -522.346897 2 1 +2.4918 iter: 130 20:57:39 -5.72 -3.79 -522.350943 3 1 +2.4419 iter: 131 20:58:40 -5.78 -3.54 -522.349498 2 1 +2.4169 iter: 132 20:59:41 -5.66 -3.85 -522.359160 3 1 +2.4083 iter: 133 21:00:43 -5.19 -3.41 -522.342831 3 1 +2.5248 iter: 134 21:01:44 -5.50 -3.52 -522.343104 2 1 +2.5403 iter: 135 21:02:45 -5.85 -3.62 -522.343427 2 1 +2.5424 iter: 136 21:03:46 -5.65 -3.55 -522.345952 3 1 +2.4747 iter: 137 21:04:47 -5.70 -3.79 -522.348006 3 1 +2.4413 iter: 138 21:05:47 -5.73 -4.08 -522.351618 2 1 +2.4001 iter: 139 21:06:49 -6.04 -3.84 -522.348616 2 1 +2.4275 iter: 140 21:07:50 -6.77 -4.23 -522.348676 2 1 +2.4266 iter: 141 21:08:51 -7.31 -4.23 -522.349090 2 1 +2.4248 iter: 142 21:09:52 -6.08 -4.21 -522.350445 2 1 +2.3675 iter: 143 21:10:53 -6.26 -4.06 -522.349264 2 1 +2.3830 iter: 144 21:11:54 -6.58 -3.99 -522.348704 2 1 +2.3661 iter: 145 21:12:55 -6.67 -3.96 -522.348763 2 1 +2.3596 iter: 146 21:13:56 -6.10 -3.99 -522.351183 2 1 +2.3071 iter: 147 21:14:57 -6.24 -3.98 -522.350622 2 1 +2.2899 iter: 148 21:15:58 -6.55 -4.03 -522.350264 2 1 +2.2837 iter: 149 21:16:59 -6.37 -3.95 -522.349430 2 1 +2.2899 iter: 150 21:18:00 -6.21 -3.84 -522.349383 2 1 +2.2576 iter: 151 21:19:02 -5.82 -3.65 -522.350186 2 1 +2.2044 iter: 152 21:20:03 -5.84 -3.57 -522.349973 2 1 +2.2350 iter: 153 21:21:04 -5.93 -3.62 -522.351410 2 1 +2.1964 iter: 154 21:22:05 -5.97 -3.67 -522.353366 3 1 +2.1627 iter: 155 21:23:06 -5.34 -3.66 -522.356507 3 1 +2.2776 iter: 156 21:24:07 -4.93 -3.25 -522.352892 2 1 +2.1485 iter: 157 21:25:08 -5.06 -3.77 -522.352118 2 1 +2.1751 iter: 158 21:26:09 -5.30 -3.72 -522.353858 2 1 +2.1231 iter: 159 21:27:10 -5.34 -3.72 -522.351867 3 1 +2.0554 iter: 160 21:28:11 -5.31 -3.63 -522.352916 2 1 +1.9723 iter: 161 21:29:12 -5.76 -3.75 -522.354138 2 1 +1.9665 iter: 162 21:30:13 -5.86 -3.68 -522.354663 2 1 +1.9294 iter: 163 21:31:14 -6.16 -3.65 -522.356629 3 1 +1.9361 iter: 164 21:32:15 -6.24 -3.70 -522.355162 2 1 +1.9186 iter: 165 21:33:16 -6.14 -3.79 -522.356335 2 1 +1.8912 iter: 166 21:34:17 -6.34 -3.75 -522.354263 2 1 +1.8687 iter: 167 21:35:18 -6.39 -3.87 -522.355095 2 1 +1.8487 iter: 168 21:36:19 -6.18 -3.79 -522.353381 2 1 +1.8399 iter: 169 21:37:20 -5.74 -3.64 -522.353576 2 1 +1.8366 iter: 170 21:38:21 -5.41 -3.29 -522.354150 2 1 +1.7458 iter: 171 21:39:22 -5.26 -3.44 -522.354887 2 1 +1.7799 iter: 172 21:40:23 -5.80 -3.58 -522.355650 2 1 +1.7396 iter: 173 21:41:24 -5.95 -3.56 -522.354624 2 1 +1.7251 iter: 174 21:42:25 -4.95 -3.55 -522.362093 3 1 +1.7308 iter: 175 21:43:26 -4.69 -3.45 -522.372834 3 1 +1.9604 iter: 176 21:44:27 -4.53 -3.05 -522.349130 2 1 +2.0475 iter: 177 21:45:28 -4.93 -3.46 -522.353761 2 1 +2.0344 iter: 178 21:46:29 -5.31 -3.92 -522.354631 2 1 +2.0075 iter: 179 21:47:30 -5.47 -3.82 -522.352171 3 1 +1.9776 iter: 180 21:48:31 -5.62 -3.63 -522.354740 3 1 +1.9748 iter: 181 21:49:32 -5.98 -3.80 -522.352776 3 1 +1.9657 iter: 182 21:50:33 -6.18 -3.99 -522.353105 2 1 +1.9514 iter: 183 21:51:34 -6.39 -4.01 -522.352657 2 1 +1.9425 iter: 184 21:52:36 -6.35 -3.87 -522.352419 2 1 +1.9317 iter: 185 21:53:37 -5.84 -3.62 -522.353253 2 1 +1.9097 iter: 186 21:54:38 -6.21 -3.88 -522.353669 2 1 +1.9067 iter: 187 21:55:39 -6.84 -3.91 -522.353206 2 1 +1.9056 iter: 188 21:56:40 -6.64 -3.87 -522.354886 2 1 +1.9050 iter: 189 21:57:41 -5.36 -3.89 -522.351985 2 1 +1.9044 iter: 190 21:58:42 -5.35 -3.72 -522.354479 2 1 +1.9374 iter: 191 21:59:42 -5.41 -3.96 -522.353113 2 1 +1.9535 iter: 192 22:00:44 -5.93 -4.01 -522.354309 2 1 +1.9622 iter: 193 22:01:45 -6.20 -3.97 -522.354149 2 1 +1.9722 iter: 194 22:02:45 -6.24 -3.95 -522.354786 2 1 +1.9801 iter: 195 22:03:46 -5.98 -3.71 -522.354781 2 1 +2.0000 iter: 196 22:04:47 -5.84 -3.71 -522.354878 2 1 +2.0197 iter: 197 22:05:48 -5.54 -3.66 -522.349046 3 1 +2.0224 iter: 198 22:06:49 -5.35 -3.41 -522.353162 3 1 +2.0073 iter: 199 22:07:51 -5.83 -4.10 -522.353228 1 1 +1.9902 iter: 200 22:08:52 -5.82 -4.12 -522.354276 2 1 +1.9811 iter: 201 22:09:53 -5.44 -3.94 -522.352787 2 1 +1.9879 iter: 202 22:10:54 -5.50 -3.70 -522.353458 2 1 +1.9578 iter: 203 22:11:55 -5.45 -3.96 -522.351377 2 1 +1.9232 iter: 204 22:12:55 -5.06 -3.40 -522.354860 3 1 +1.8867 iter: 205 22:13:56 -5.40 -4.06 -522.353450 2 1 +1.9021 iter: 206 22:14:57 -6.08 -4.24 -522.352289 2 1 +1.9011 iter: 207 22:15:58 -6.25 -4.06 -522.352004 2 1 +1.8966 iter: 208 22:17:00 -6.42 -3.75 -522.352279 2 1 +1.8973 iter: 209 22:18:00 -6.23 -3.83 -522.353524 2 1 +1.9027 iter: 210 22:19:01 -5.68 -3.90 -522.352613 2 1 +1.9229 iter: 211 22:20:02 -6.01 -4.03 -522.355898 2 1 +1.9327 iter: 212 22:21:03 -6.14 -3.84 -522.355687 2 1 +1.9423 iter: 213 22:22:04 -5.97 -3.64 -522.355394 2 1 +1.9583 iter: 214 22:23:04 -5.01 -3.72 -522.353426 2 1 +1.9840 iter: 215 22:24:05 -5.25 -3.83 -522.354028 2 1 +1.9533 iter: 216 22:25:06 -5.50 -3.97 -522.350006 3 1 +1.9235 iter: 217 22:26:06 -5.38 -3.46 -522.354896 3 1 +1.8972 iter: 218 22:27:07 -5.62 -3.91 -522.353605 2 1 +1.8844 iter: 219 22:28:08 -5.69 -4.04 -522.355891 2 1 +1.8864 iter: 220 22:29:08 -5.08 -3.75 -522.353567 2 1 +1.8531 iter: 221 22:30:09 -5.74 -4.26 -522.353883 2 1 +1.8588 iter: 222 22:31:10 -6.12 -4.27 -522.353738 2 1 +1.8660 iter: 223 22:32:11 -6.23 -4.39 -522.354701 2 1 +1.8746 iter: 224 22:33:12 -6.39 -4.03 -522.352041 2 1 +1.8715 iter: 225 22:34:12 -6.48 -3.82 -522.353524 2 1 +1.8655 iter: 226 22:35:13 -6.51 -4.24 -522.353636 2 1 +1.8621 iter: 227 22:36:14 -6.71 -4.47 -522.353757 2 1 +1.8658 iter: 228 22:37:14 -6.76 -4.41 -522.353855 2 1 +1.8710 iter: 229 22:38:15 -6.72 -4.44 -522.354271 2 1 +1.8770 iter: 230 22:39:16 -6.41 -4.16 -522.353450 2 1 +1.8867 iter: 231 22:40:17 -6.44 -4.15 -522.354056 2 1 +1.8956 iter: 232 22:41:18 -6.63 -4.08 -522.354200 2 1 +1.9020 iter: 233 22:42:19 -6.36 -3.96 -522.354200 2 1 +1.9104 iter: 234 22:43:20 -6.23 -3.88 -522.354607 2 1 +1.9256 iter: 235 22:44:22 -6.07 -3.81 -522.354887 2 1 +1.9459 iter: 236 22:45:23 -6.28 -3.78 -522.354302 2 1 +1.9448 iter: 237 22:46:24 -6.21 -3.78 -522.353760 2 1 +1.9509 iter: 238 22:47:25 -5.92 -3.83 -522.362442 2 1 +1.9729 iter: 239 22:48:26 -5.07 -3.28 -522.353785 2 1 +2.0172 iter: 240 22:49:27 -4.89 -3.73 -522.355597 2 1 +1.9959 iter: 241 22:50:28 -5.14 -3.61 -522.351293 2 1 +1.9306 iter: 242 22:51:29 -5.09 -3.90 -522.353605 3 1 +1.8881 iter: 243 22:52:31 -5.11 -3.96 -522.353488 2 1 +1.8563 iter: 244 22:53:38 -5.27 -4.27 -522.354106 2 1 +1.8484 iter: 245 22:54:38 -5.64 -4.36 -522.353626 2 1 +1.8466 iter: 246 22:55:39 -6.14 -4.26 -522.353785 2 1 +1.8545 iter: 247 22:56:40 -6.65 -4.45 -522.353474 2 1 +1.8558 iter: 248 22:57:41 -6.94 -4.38 -522.353983 2 1 +1.8596 iter: 249 22:58:42 -6.83 -4.24 -522.353722 2 1 +1.8630 iter: 250 22:59:43 -6.70 -4.17 -522.353733 2 1 +1.8650 iter: 251 23:00:44 -6.71 -4.23 -522.353240 1 1 +1.8642 iter: 252 23:01:46 -6.99 -4.29 -522.354211 2 1 +1.8709 iter: 253 23:02:47 -6.99 -4.15 -522.353342 2 1 +1.8783 iter: 254 23:03:47 -5.74 -4.24 -522.358230 2 1 +1.8939 iter: 255 23:04:49 -5.79 -3.62 -522.352789 3 1 +1.8739 iter: 256 23:05:50 -5.93 -4.26 -522.353390 2 1 +1.8506 iter: 257 23:06:51 -5.97 -4.42 -522.353401 2 1 +1.8347 iter: 258 23:07:52 -6.22 -4.55 -522.353478 2 1 +1.8265 iter: 259 23:08:53 -6.56 -4.61 -522.353693 2 1 +1.8232 iter: 260 23:09:54 -6.93 -4.72 -522.354171 2 1 +1.8211 iter: 261 23:10:55 -7.17 -4.49 -522.353586 2 1 +1.8205 iter: 262 23:11:56 -7.31 -4.57 -522.353755 2 1 +1.8191 iter: 263 23:12:57 -7.43 -4.70 -522.353647 2 1 +1.8177 Converged after 263 iterations. Dipole moment: (-56.571928, -48.860014, -0.513611) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.860213) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000895) 1 O ( 0.000000, 0.000000, -0.001453) 2 O ( 0.000000, 0.000000, -0.000384) 3 O ( 0.000000, 0.000000, -0.000385) 4 O ( 0.000000, 0.000000, 0.001332) 5 O ( 0.000000, 0.000000, -0.001372) 6 O ( 0.000000, 0.000000, -0.000099) 7 O ( 0.000000, 0.000000, -0.000094) 8 O ( 0.000000, 0.000000, 0.013937) 9 O ( 0.000000, 0.000000, -0.006084) 10 O ( 0.000000, 0.000000, -0.001188) 11 O ( 0.000000, 0.000000, -0.001251) 12 O ( 0.000000, 0.000000, 0.267227) 13 O ( 0.000000, 0.000000, 0.000176) 14 O ( 0.000000, 0.000000, 0.000945) 15 O ( 0.000000, 0.000000, -0.001474) 16 O ( 0.000000, 0.000000, -0.000612) 17 O ( 0.000000, 0.000000, -0.000613) 18 O ( 0.000000, 0.000000, 0.001387) 19 O ( 0.000000, 0.000000, -0.001352) 20 O ( 0.000000, 0.000000, -0.000113) 21 O ( 0.000000, 0.000000, -0.000107) 22 O ( 0.000000, 0.000000, 0.012831) 23 O ( 0.000000, 0.000000, -0.006085) 24 O ( 0.000000, 0.000000, -0.000047) 25 O ( 0.000000, 0.000000, -0.000072) 26 O ( 0.000000, 0.000000, 0.260067) 27 O ( 0.000000, 0.000000, 0.001339) 28 O ( 0.000000, 0.000000, 0.001209) 29 O ( 0.000000, 0.000000, 0.001429) 30 O ( 0.000000, 0.000000, -0.001472) 31 O ( 0.000000, 0.000000, -0.000610) 32 O ( 0.000000, 0.000000, -0.000611) 33 O ( 0.000000, 0.000000, 0.001814) 34 O ( 0.000000, 0.000000, -0.000804) 35 O ( 0.000000, 0.000000, -0.000116) 36 O ( 0.000000, 0.000000, -0.000108) 37 O ( 0.000000, 0.000000, -0.000691) 38 O ( 0.000000, 0.000000, -0.004413) 39 O ( 0.000000, 0.000000, -0.000113) 40 O ( 0.000000, 0.000000, -0.000130) 41 O ( 0.000000, 0.000000, 0.086690) 42 O ( 0.000000, 0.000000, 0.001689) 43 O ( 0.000000, 0.000000, 0.001541) 44 O ( 0.000000, 0.000000, -0.006271) 45 O ( 0.000000, 0.000000, -0.006062) 46 O ( 0.000000, 0.000000, -0.004054) 47 Ru ( 0.000000, 0.000000, -0.005591) 48 Ru ( 0.000000, 0.000000, -0.033035) 49 Ru ( 0.000000, 0.000000, 0.005405) 50 Ru ( 0.000000, 0.000000, 0.007734) 51 Ru ( 0.000000, 0.000000, -0.036965) 52 Ru ( 0.000000, 0.000000, -0.028395) 53 Ru ( 0.000000, 0.000000, 0.045740) 54 Ru ( 0.000000, 0.000000, -0.005559) 55 Ru ( 0.000000, 0.000000, -0.016270) 56 Ru ( 0.000000, 0.000000, 0.004894) 57 Ru ( 0.000000, 0.000000, 0.010493) 58 Ru ( 0.000000, 0.000000, -0.037121) 59 Ru ( 0.000000, 0.000000, 0.004849) 60 Ru ( 0.000000, 0.000000, 0.044083) 61 Ru ( 0.000000, 0.000000, -0.010625) 62 Ru ( 0.000000, 0.000000, -0.017801) 63 Ru ( 0.000000, 0.000000, 0.001726) 64 Ru ( 0.000000, 0.000000, 0.010184) 65 Ru ( 0.000000, 0.000000, -0.087958) 66 Ru ( 0.000000, 0.000000, 0.004348) 67 Ru ( 0.000000, 0.000000, 0.048628) 68 O ( 0.000000, 0.000000, 0.028768) 69 O ( 0.000000, 0.000000, 0.030505) 70 O ( 0.000000, 0.000000, 0.031125) 71 O ( 0.000000, 0.000000, 0.000191) 72 Ni ( 0.000000, 0.000000, 0.337047) 73 Ni ( 0.000000, 0.000000, 0.325480) 74 Ni ( 0.000000, 0.000000, 0.341509) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.089224 Potential: -532.876548 External: +0.000000 XC: -385.597608 Entropy (-ST): -1.902206 Local: +24.982388 -------------------------- Free energy: -523.304750 Extrapolated: -522.353647 Dipole-layer corrected work functions: 5.687244, 7.245495 eV Spin contamination: 0.499982 electrons Fermi level: -6.46637 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.59696 0.26228 -6.50006 0.19448 0 344 -6.52326 0.21283 -6.48943 0.18580 0 345 -6.52135 0.21136 -6.46216 0.16316 0 346 -6.48806 0.18467 -6.39222 0.10756 1 343 -6.52965 0.21771 -6.47600 0.17469 1 344 -6.50507 0.19852 -6.44310 0.14736 1 345 -6.47038 0.17001 -6.41391 0.12392 1 346 -6.45128 0.15412 -6.33934 0.07307 No gap Forces in eV/Ang: 0 O -0.00012 0.00360 -0.39043 1 O -0.00005 -0.01182 0.44987 2 O -0.46246 -0.00012 -0.66612 3 O 0.46253 -0.00006 -0.66601 4 O -0.00117 0.00736 0.03201 5 O -0.00090 -0.00463 0.45195 6 O -0.01230 0.00002 -0.06644 7 O 0.01216 -0.00043 -0.06779 8 O 0.00169 -0.31939 -0.06776 9 O 0.00012 -0.07120 -0.15709 10 O 0.04877 0.00172 -0.08398 11 O -0.04844 0.00078 -0.08383 12 O -0.01859 -0.78691 0.02922 13 O 0.07633 0.00659 -0.26081 14 O -0.00018 -0.00575 -0.39010 15 O 0.00037 0.01345 0.44925 16 O -0.46127 -0.00373 -0.66195 17 O 0.46131 -0.00371 -0.66191 18 O -0.00029 -0.00587 0.03016 19 O -0.00079 -0.00954 0.44973 20 O -0.03812 -0.00202 -0.03646 21 O 0.03762 -0.00193 -0.03813 22 O 0.00494 0.30998 -0.05257 23 O 0.00226 0.07631 -0.15539 24 O 0.00978 0.03174 -0.02568 25 O -0.01238 0.03205 -0.02444 26 O -0.01753 0.79159 0.02749 27 O 0.12188 0.05595 -0.04079 28 O -0.11633 0.05844 -0.04303 29 O 0.00010 -0.00031 -0.39404 30 O 0.00054 -0.00097 0.45703 31 O -0.46135 0.00383 -0.66224 32 O 0.46130 0.00374 -0.66219 33 O -0.00306 0.00033 0.02589 34 O -0.00207 -0.00292 0.49518 35 O -0.03567 -0.00115 -0.03992 36 O 0.03559 -0.00075 -0.04068 37 O 0.00513 -0.00165 0.17490 38 O 0.00002 0.00145 -0.03280 39 O 0.00987 -0.03226 -0.02818 40 O -0.01282 -0.03219 -0.02640 41 O 0.00256 0.00389 0.00655 42 O 0.11987 -0.05363 -0.04487 43 O -0.11685 -0.05400 -0.04526 44 O 0.00006 0.00073 1.40884 45 O 0.00007 -0.00016 1.40746 46 O 0.00010 0.00025 1.40171 47 Ru 0.00002 -0.00007 1.65651 48 Ru -0.00024 0.00099 -2.37550 49 Ru -0.00015 0.03712 0.34386 50 Ru 0.00054 -0.00043 -0.33958 51 Ru -0.00180 0.27404 0.77112 52 Ru -0.00096 0.00207 0.08462 53 Ru 0.00021 0.82983 0.73032 54 Ru 0.00003 -0.00012 1.65589 55 Ru -0.00045 0.01099 -2.35500 56 Ru -0.00121 -0.04674 0.35341 57 Ru 0.00051 0.02721 -0.35398 58 Ru -0.00255 -0.27923 0.76813 59 Ru -0.00107 -0.01297 0.01666 60 Ru 0.00212 -0.82271 0.73281 61 Ru 0.00003 0.00013 1.65429 62 Ru -0.00016 -0.01206 -2.35801 63 Ru -0.00140 0.00228 0.38951 64 Ru 0.00013 -0.02318 -0.35213 65 Ru -0.00132 0.00449 -0.17342 66 Ru -0.00095 0.01436 0.01465 67 Ru 0.00171 0.00067 0.07460 68 O 0.00227 0.00705 -0.02294 69 O -0.00683 0.07525 -0.26217 70 O -0.00382 -0.06808 -0.26106 71 O -0.07109 0.00488 -0.25567 72 Ni 0.00195 0.83097 0.15862 73 Ni 0.00191 -0.83556 0.16248 74 Ni 0.00228 0.01183 -1.54533 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ni 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 3.197328 0.002989 20.164724 ( 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 -0.001698 0.010113 23.357125 ( 0.0000, 0.0000, 0.0000) 9 O 3.196386 0.004326 22.719867 ( 0.0000, 0.0000, 0.0000) 10 O 1.244408 1.550940 21.415676 ( 0.0000, 0.0000, 0.0000) 11 O 5.149576 1.551160 21.415582 ( 0.0000, 0.0000, 0.0000) 12 O -0.006925 0.060943 25.811079 ( 0.0000, 0.0000, 0.0000) 13 O 4.407612 1.553610 24.656504 ( 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 3.196873 3.102499 20.166444 ( 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 -0.001675 3.091602 23.355141 ( 0.0000, 0.0000, 0.0000) 23 O 3.194640 3.100818 22.715186 ( 0.0000, 0.0000, 0.0000) 24 O 1.245921 4.651139 21.408865 ( 0.0000, 0.0000, 0.0000) 25 O 5.146702 4.650373 21.408172 ( 0.0000, 0.0000, 0.0000) 26 O -0.007535 3.046190 25.809520 ( 0.0000, 0.0000, 0.0000) 27 O 4.411058 4.696297 24.570499 ( 0.0000, 0.0000, 0.0000) 28 O 1.975397 4.695188 24.567975 ( 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 3.196910 6.216633 20.178924 ( 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 -0.003644 6.214903 23.302377 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216407 22.632813 ( 0.0000, 0.0000, 0.0000) 39 O 1.246050 7.781132 21.410254 ( 0.0000, 0.0000, 0.0000) 40 O 5.147023 7.781727 21.409454 ( 0.0000, 0.0000, 0.0000) 41 O -0.003769 6.214431 25.709212 ( 0.0000, 0.0000, 0.0000) 42 O 4.411265 7.731832 24.577019 ( 0.0000, 0.0000, 0.0000) 43 O 1.977096 7.734558 24.574233 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000871 -0.000309 21.450655 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196974 1.551580 21.459983 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194186 -0.029124 24.864825 ( 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 -0.000957 3.105091 21.449428 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196228 4.655275 21.446253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193379 3.131531 24.862997 ( 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 -0.001283 6.215867 21.444627 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196631 7.777742 21.447415 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193294 6.213456 24.934508 ( 0.0000, 0.0000, 0.0000) 68 O 3.181201 6.201028 26.607925 ( 0.0000, 0.0000, 0.0000) 69 O 3.190043 3.157129 26.539441 ( 0.0000, 0.0000, 0.0000) 70 O 3.199109 -0.044455 26.541502 ( 0.0000, 0.0000, 0.0000) 71 O 1.981321 1.552137 24.659101 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003628 7.743087 24.577574 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003820 4.685332 24.575978 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003499 1.552764 24.718833 ( 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 23:15:14 -2.02 +inf -523.026304 3 1 +1.7490 iter: 2 23:16:15 -1.81 -2.27 -577.529973 3 1 +0.2372 iter: 3 23:17:17 -1.99 -1.29 -522.710269 4 1 +0.9448 iter: 4 23:18:18 -2.98 -2.51 -522.549336 3 1 +1.1504 iter: 5 23:19:19 -3.34 -2.75 -522.575118 3 1 +1.3194 iter: 6 23:20:20 -3.56 -2.61 -522.519184 3 1 +1.4548 iter: 7 23:21:21 -4.08 -2.74 -522.473789 3 1 +1.5491 iter: 8 23:22:22 -4.42 -3.20 -522.474231 3 1 +1.5786 iter: 9 23:23:23 -4.61 -3.27 -522.471211 3 1 +1.5639 iter: 10 23:24:24 -4.88 -3.35 -522.465796 2 1 +1.5302 iter: 11 23:25:25 -5.13 -3.29 -522.468165 2 1 +1.4756 iter: 12 23:26:26 -4.84 -3.04 -522.467434 2 1 +1.4080 iter: 13 23:27:27 -4.89 -3.30 -522.470822 3 1 +1.3553 iter: 14 23:28:28 -4.95 -3.02 -522.470200 2 1 +1.3053 iter: 15 23:29:29 -5.03 -3.08 -522.478668 3 1 +1.2815 iter: 16 23:30:30 -4.88 -2.91 -522.482371 2 1 +1.2732 iter: 17 23:31:32 -4.62 -2.89 -522.471347 2 1 +1.2325 iter: 18 23:32:33 -4.12 -3.30 -522.472278 3 1 +1.2074 iter: 19 23:33:34 -4.45 -3.44 -522.470946 3 1 +1.1865 iter: 20 23:34:35 -4.60 -3.04 -522.467037 3 1 +1.1731 iter: 21 23:35:36 -4.77 -3.30 -522.481473 3 1 +1.2349 iter: 22 23:36:37 -4.50 -3.27 -522.466077 3 1 +1.2872 iter: 23 23:37:38 -4.82 -3.22 -522.482978 2 1 +1.3299 iter: 24 23:38:39 -4.67 -3.15 -522.489430 2 1 +1.4074 iter: 25 23:39:40 -4.74 -3.08 -522.469117 2 1 +1.4237 iter: 26 23:40:41 -5.23 -3.61 -522.482640 2 1 +1.4668 iter: 27 23:41:43 -5.11 -3.17 -522.463645 3 1 +1.4522 iter: 28 23:42:44 -5.54 -3.43 -522.464084 2 1 +1.4287 iter: 29 23:43:45 -5.26 -3.44 -522.461363 2 1 +1.4002 iter: 30 23:44:46 -4.90 -3.47 -522.468064 3 1 +1.4020 iter: 31 23:45:47 -5.03 -3.77 -522.467553 3 1 +1.3965 iter: 32 23:46:47 -5.32 -3.34 -522.472402 3 1 +1.3961 iter: 33 23:47:48 -5.58 -3.54 -522.475724 2 1 +1.4084 iter: 34 23:48:49 -5.25 -3.43 -522.478845 3 1 +1.3912 iter: 35 23:49:51 -5.52 -3.22 -522.468782 2 1 +1.3711 iter: 36 23:50:52 -5.74 -4.04 -522.470094 2 1 +1.3418 iter: 37 23:51:53 -5.64 -3.90 -522.467984 2 1 +1.3274 iter: 38 23:52:54 -6.13 -4.29 -522.468958 2 1 +1.3087 iter: 39 23:53:55 -6.46 -4.24 -522.469308 2 1 +1.2969 iter: 40 23:54:56 -6.41 -4.28 -522.466643 2 1 +1.2784 iter: 41 23:55:57 -6.08 -3.68 -522.470494 2 1 +1.2639 iter: 42 23:56:57 -6.46 -4.07 -522.468897 2 1 +1.2583 iter: 43 23:57:59 -6.66 -4.11 -522.469195 2 1 +1.2524 iter: 44 23:59:00 -7.00 -4.33 -522.469141 2 1 +1.2453 iter: 45 00:00:02 -6.92 -4.21 -522.468891 1 1 +1.2425 iter: 46 00:01:03 -7.02 -4.08 -522.468846 2 1 +1.2379 iter: 47 00:02:04 -7.09 -4.04 -522.469086 2 1 +1.2274 iter: 48 00:03:05 -7.02 -4.03 -522.469025 2 1 +1.2170 iter: 49 00:04:06 -6.74 -3.97 -522.471022 2 1 +1.2101 iter: 50 00:05:07 -6.68 -3.83 -522.469176 2 1 +1.2034 iter: 51 00:06:08 -6.52 -3.92 -522.469017 2 1 +1.2293 iter: 52 00:07:09 -6.82 -3.97 -522.469613 2 1 +1.2194 iter: 53 00:08:10 -5.58 -4.03 -522.467186 3 1 +1.3555 iter: 54 00:09:11 -5.65 -3.74 -522.466559 3 1 +1.3652 iter: 55 00:10:12 -5.53 -4.01 -522.479062 2 1 +1.3413 iter: 56 00:11:13 -5.38 -3.31 -522.467380 2 1 +1.3903 iter: 57 00:12:14 -5.81 -3.95 -522.468799 2 1 +1.3588 iter: 58 00:13:15 -6.11 -4.13 -522.467508 2 1 +1.3449 iter: 59 00:14:16 -6.52 -4.08 -522.468271 2 1 +1.3342 iter: 60 00:15:17 -5.94 -3.98 -522.468496 2 1 +1.2489 iter: 61 00:16:19 -5.70 -3.96 -522.471110 2 1 +1.1625 iter: 62 00:17:20 -5.67 -4.32 -522.470180 2 1 +1.1716 iter: 63 00:18:21 -6.02 -4.18 -522.470667 2 1 +1.1724 iter: 64 00:19:22 -6.44 -4.31 -522.469840 2 1 +1.1714 iter: 65 00:20:23 -6.53 -4.09 -522.470935 2 1 +1.1721 iter: 66 00:21:24 -6.38 -3.85 -522.469090 2 1 +1.1745 iter: 67 00:22:25 -6.34 -3.85 -522.470760 2 1 +1.1283 iter: 68 00:23:26 -6.10 -3.97 -522.468929 2 1 +1.1699 iter: 69 00:24:27 -5.65 -3.87 -522.477087 3 1 +1.2488 iter: 70 00:25:28 -5.45 -3.52 -522.467648 3 1 +1.3069 iter: 71 00:26:29 -5.46 -4.17 -522.472890 2 1 +1.2323 iter: 72 00:27:30 -5.60 -3.61 -522.471456 2 1 +1.1639 iter: 73 00:28:31 -5.60 -4.44 -522.472161 2 1 +1.0656 iter: 74 00:29:32 -5.31 -4.03 -522.469489 2 1 +1.1761 iter: 75 00:30:33 -5.86 -4.14 -522.469760 2 1 +1.2049 iter: 76 00:31:34 -6.17 -4.17 -522.469020 2 1 +1.1880 iter: 77 00:32:36 -6.39 -3.96 -522.472049 2 1 +1.1815 iter: 78 00:33:37 -6.29 -3.84 -522.469325 2 1 +1.2174 iter: 79 00:34:38 -6.73 -4.24 -522.469648 2 1 +1.2149 iter: 80 00:35:39 -6.98 -4.40 -522.469727 2 1 +1.2076 iter: 81 00:36:40 -6.97 -4.36 -522.470688 2 1 +1.1882 iter: 82 00:37:41 -6.64 -4.53 -522.471052 2 1 +1.1522 iter: 83 00:38:42 -6.64 -4.58 -522.470533 2 1 +1.1544 iter: 84 00:39:43 -6.93 -4.28 -522.470284 2 1 +1.1542 iter: 85 00:40:45 -7.22 -4.09 -522.470652 2 1 +1.1429 iter: 86 00:41:46 -7.14 -4.14 -522.471116 2 1 +1.1302 iter: 87 00:42:46 -6.67 -4.24 -522.472690 2 1 +1.0944 iter: 88 00:43:47 -6.59 -4.42 -522.471380 2 1 +1.1092 iter: 89 00:44:48 -6.46 -4.30 -522.473023 2 1 +1.0915 iter: 90 00:45:50 -6.38 -3.94 -522.471680 2 1 +1.0867 iter: 91 00:46:51 -6.66 -4.14 -522.472377 2 1 +1.0577 iter: 92 00:47:52 -6.52 -4.34 -522.472859 2 1 +1.0350 iter: 93 00:48:53 -6.64 -4.32 -522.472912 2 1 +1.0489 iter: 94 00:49:54 -7.04 -4.51 -522.472736 2 1 +1.0648 iter: 95 00:50:55 -6.82 -4.54 -522.474084 2 1 +1.0447 iter: 96 00:51:56 -6.53 -4.22 -522.474168 2 1 +1.0108 iter: 97 00:52:57 -6.54 -4.45 -522.474561 2 1 +0.9957 iter: 98 00:53:58 -6.65 -4.46 -522.474320 2 1 +1.0090 iter: 99 00:54:59 -6.31 -4.41 -522.473356 2 1 +1.0672 iter: 100 00:56:00 -6.30 -4.17 -522.475062 2 1 +1.0463 iter: 101 00:57:03 -6.48 -3.98 -522.477419 1 1 +1.0792 iter: 102 00:58:04 -6.17 -3.56 -522.475604 2 1 +1.0529 iter: 103 00:59:05 -5.84 -3.77 -522.474956 2 1 +0.9708 iter: 104 01:00:06 -5.39 -4.15 -522.470039 2 1 +1.1135 iter: 105 01:01:07 -5.55 -4.07 -522.469226 2 1 +1.1828 iter: 106 01:02:08 -5.71 -4.10 -522.467680 2 1 +1.1864 iter: 107 01:03:09 -5.69 -3.88 -522.471342 3 1 +1.2259 iter: 108 01:04:10 -5.88 -4.04 -522.470573 2 1 +1.1798 iter: 109 01:05:12 -6.31 -4.59 -522.471329 2 1 +1.1510 iter: 110 01:06:13 -6.26 -4.58 -522.471753 2 1 +1.1074 iter: 111 01:07:14 -6.36 -4.34 -522.471322 2 1 +1.1181 iter: 112 01:08:15 -6.60 -4.40 -522.472300 2 1 +1.0886 iter: 113 01:09:16 -6.55 -4.42 -522.472525 2 1 +1.0644 iter: 114 01:10:17 -6.66 -4.29 -522.472121 2 1 +1.0674 iter: 115 01:11:18 -6.87 -4.20 -522.472393 2 1 +1.0628 iter: 116 01:12:19 -6.79 -4.23 -522.471704 2 1 +1.0853 iter: 117 01:13:20 -7.00 -4.17 -522.471848 2 1 +1.0865 iter: 118 01:14:22 -5.66 -4.16 -522.476838 2 1 +0.9454 iter: 119 01:15:23 -5.38 -3.92 -522.481291 2 1 +0.7762 iter: 120 01:16:24 -5.13 -3.84 -522.486882 3 1 +0.6818 iter: 121 01:17:25 -4.80 -3.73 -522.470611 3 1 +0.9466 iter: 122 01:18:26 -5.05 -3.89 -522.469204 2 1 +1.0715 iter: 123 01:19:27 -5.22 -3.86 -522.470545 2 1 +1.1704 iter: 124 01:20:29 -5.31 -3.73 -522.470753 2 1 +1.1482 iter: 125 01:21:30 -5.81 -4.32 -522.472408 2 1 +1.1166 iter: 126 01:22:32 -6.16 -4.40 -522.472825 2 1 +1.1010 iter: 127 01:23:33 -6.44 -4.45 -522.471940 2 1 +1.1051 iter: 128 01:24:34 -6.76 -4.59 -522.471948 2 1 +1.1156 iter: 129 01:25:35 -7.19 -4.69 -522.471527 2 1 +1.1256 iter: 130 01:26:36 -7.38 -4.66 -522.471192 2 1 +1.1255 iter: 131 01:27:37 -7.42 -4.30 -522.471562 2 1 +1.1265 Converged after 131 iterations. Dipole moment: (-56.572374, -48.709276, -0.504209) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.212303) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000638) 1 O ( 0.000000, 0.000000, -0.004744) 2 O ( 0.000000, 0.000000, -0.000179) 3 O ( 0.000000, 0.000000, -0.000180) 4 O ( 0.000000, 0.000000, 0.001286) 5 O ( 0.000000, 0.000000, -0.001321) 6 O ( 0.000000, 0.000000, -0.000132) 7 O ( 0.000000, 0.000000, -0.000127) 8 O ( 0.000000, 0.000000, 0.010955) 9 O ( 0.000000, 0.000000, -0.004631) 10 O ( 0.000000, 0.000000, -0.001509) 11 O ( 0.000000, 0.000000, -0.001564) 12 O ( 0.000000, 0.000000, 0.224653) 13 O ( 0.000000, 0.000000, 0.000774) 14 O ( 0.000000, 0.000000, 0.000692) 15 O ( 0.000000, 0.000000, -0.004780) 16 O ( 0.000000, 0.000000, -0.000500) 17 O ( 0.000000, 0.000000, -0.000501) 18 O ( 0.000000, 0.000000, 0.001324) 19 O ( 0.000000, 0.000000, -0.001305) 20 O ( 0.000000, 0.000000, -0.000176) 21 O ( 0.000000, 0.000000, -0.000171) 22 O ( 0.000000, 0.000000, 0.009957) 23 O ( 0.000000, 0.000000, -0.004608) 24 O ( 0.000000, 0.000000, -0.000407) 25 O ( 0.000000, 0.000000, -0.000430) 26 O ( 0.000000, 0.000000, 0.217937) 27 O ( 0.000000, 0.000000, 0.000702) 28 O ( 0.000000, 0.000000, 0.000585) 29 O ( 0.000000, 0.000000, 0.001151) 30 O ( 0.000000, 0.000000, -0.004910) 31 O ( 0.000000, 0.000000, -0.000487) 32 O ( 0.000000, 0.000000, -0.000487) 33 O ( 0.000000, 0.000000, 0.001690) 34 O ( 0.000000, 0.000000, -0.000749) 35 O ( 0.000000, 0.000000, -0.000175) 36 O ( 0.000000, 0.000000, -0.000168) 37 O ( 0.000000, 0.000000, -0.003887) 38 O ( 0.000000, 0.000000, -0.003339) 39 O ( 0.000000, 0.000000, -0.000491) 40 O ( 0.000000, 0.000000, -0.000506) 41 O ( 0.000000, 0.000000, 0.074953) 42 O ( 0.000000, 0.000000, 0.000967) 43 O ( 0.000000, 0.000000, 0.000838) 44 O ( 0.000000, 0.000000, -0.025591) 45 O ( 0.000000, 0.000000, -0.025019) 46 O ( 0.000000, 0.000000, -0.019331) 47 Ru ( 0.000000, 0.000000, -0.001809) 48 Ru ( 0.000000, 0.000000, -0.112528) 49 Ru ( 0.000000, 0.000000, 0.008608) 50 Ru ( 0.000000, 0.000000, 0.005058) 51 Ru ( 0.000000, 0.000000, -0.036658) 52 Ru ( 0.000000, 0.000000, -0.023560) 53 Ru ( 0.000000, 0.000000, 0.039071) 54 Ru ( 0.000000, 0.000000, -0.002112) 55 Ru ( 0.000000, 0.000000, -0.066799) 56 Ru ( 0.000000, 0.000000, 0.007999) 57 Ru ( 0.000000, 0.000000, 0.008661) 58 Ru ( 0.000000, 0.000000, -0.036551) 59 Ru ( 0.000000, 0.000000, 0.006713) 60 Ru ( 0.000000, 0.000000, 0.037105) 61 Ru ( 0.000000, 0.000000, -0.009921) 62 Ru ( 0.000000, 0.000000, -0.070984) 63 Ru ( 0.000000, 0.000000, 0.003103) 64 Ru ( 0.000000, 0.000000, 0.008375) 65 Ru ( 0.000000, 0.000000, -0.076980) 66 Ru ( 0.000000, 0.000000, 0.006256) 67 Ru ( 0.000000, 0.000000, 0.043405) 68 O ( 0.000000, 0.000000, 0.025727) 69 O ( 0.000000, 0.000000, 0.024116) 70 O ( 0.000000, 0.000000, 0.024881) 71 O ( 0.000000, 0.000000, 0.000790) 72 Ni ( 0.000000, 0.000000, 0.283856) 73 Ni ( 0.000000, 0.000000, 0.272330) 74 Ni ( 0.000000, 0.000000, 0.291670) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.217548 Potential: -533.032383 External: +0.000000 XC: -385.635086 Entropy (-ST): -1.892454 Local: +24.924586 -------------------------- Free energy: -523.417789 Extrapolated: -522.471562 Dipole-layer corrected work functions: 5.684941, 7.214667 eV Spin contamination: 0.806873 electrons Fermi level: -6.44980 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.57284 0.25796 -6.50314 0.21009 0 344 -6.49635 0.20477 -6.47391 0.18666 0 345 -6.46983 0.18330 -6.45557 0.17147 0 346 -6.46374 0.17826 -6.40257 0.12802 1 343 -6.47960 0.19132 -6.46559 0.17980 1 344 -6.47365 0.18644 -6.44479 0.16249 1 345 -6.44722 0.16451 -6.41173 0.13531 1 346 -6.40764 0.13204 -6.33122 0.07800 No gap Forces in eV/Ang: 0 O -0.00013 0.00362 -0.39372 1 O -0.00005 -0.01262 0.44791 2 O -0.46279 -0.00011 -0.66563 3 O 0.46286 -0.00005 -0.66553 4 O -0.00113 0.00325 0.01544 5 O -0.00096 0.00522 0.51062 6 O -0.01320 0.00002 -0.06852 7 O 0.01307 -0.00042 -0.06990 8 O 0.00210 -0.20277 0.05566 9 O 0.00054 -0.05976 -0.12171 10 O 0.04748 0.00186 -0.00646 11 O -0.04937 0.00083 -0.00659 12 O -0.00120 -0.59715 -0.12201 13 O 0.06362 0.00158 -0.23656 14 O -0.00019 -0.00569 -0.39346 15 O 0.00037 0.01444 0.44690 16 O -0.45941 -0.00342 -0.66148 17 O 0.45946 -0.00339 -0.66143 18 O -0.00036 -0.00209 0.01542 19 O -0.00089 -0.01950 0.50858 20 O -0.03872 -0.00070 -0.03817 21 O 0.03821 -0.00062 -0.03990 22 O 0.00465 0.19822 0.07476 23 O 0.00251 0.06379 -0.12215 24 O -0.01868 0.01756 -0.00032 25 O 0.01535 0.01771 0.00058 26 O 0.00243 0.60681 -0.12749 27 O 0.05305 -0.05943 -0.00933 28 O -0.04791 -0.05985 -0.01182 29 O 0.00009 -0.00040 -0.39458 30 O 0.00056 -0.00117 0.44882 31 O -0.45964 0.00351 -0.66179 32 O 0.45959 0.00342 -0.66173 33 O -0.00271 0.00004 0.02372 34 O -0.00212 -0.00298 0.48668 35 O -0.03622 -0.00245 -0.04156 36 O 0.03614 -0.00206 -0.04241 37 O 0.00247 -0.00069 0.21442 38 O 0.00035 0.00102 -0.03913 39 O -0.01804 -0.01887 -0.00218 40 O 0.01439 -0.01885 -0.00103 41 O 0.00260 0.00358 0.00654 42 O 0.05013 0.06215 -0.01170 43 O -0.04779 0.06721 -0.01245 44 O 0.00005 0.00303 1.41277 45 O 0.00007 -0.00254 1.41153 46 O 0.00009 0.00029 1.40747 47 Ru 0.00001 0.00060 1.65855 48 Ru -0.00024 0.00100 -2.38284 49 Ru -0.00016 0.03885 0.35668 50 Ru 0.00055 -0.00036 -0.30378 51 Ru -0.00126 0.11318 0.43917 52 Ru -0.00120 0.00117 0.02100 53 Ru -0.00105 0.44683 0.09971 54 Ru 0.00003 -0.00066 1.65799 55 Ru -0.00046 0.00909 -2.35494 56 Ru -0.00122 -0.04836 0.36603 57 Ru 0.00058 0.00219 -0.33280 58 Ru -0.00180 -0.11714 0.43715 59 Ru -0.00143 -0.02561 0.01095 60 Ru 0.00306 -0.43618 0.10227 61 Ru 0.00003 0.00000 1.65570 62 Ru -0.00016 -0.01014 -2.35822 63 Ru -0.00148 0.00228 0.39606 64 Ru 0.00020 0.00183 -0.33111 65 Ru -0.00142 0.00243 -0.11283 66 Ru -0.00133 0.02818 0.00854 67 Ru 0.00276 0.00219 0.00308 68 O 0.00221 0.00662 0.02447 69 O -0.00893 0.07628 0.27657 70 O -0.00078 -0.06096 0.28314 71 O -0.06936 -0.00114 -0.23682 72 Ni 0.00283 0.56146 0.15533 73 Ni 0.00240 -0.54905 0.15648 74 Ni -0.00052 -0.00489 -1.23248 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197292 0.003113 20.165299 ( 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 -0.001635 0.003153 23.358130 ( 0.0000, 0.0000, 0.0000) 9 O 3.196400 0.002409 22.715891 ( 0.0000, 0.0000, 0.0000) 10 O 1.245887 1.550997 21.415024 ( 0.0000, 0.0000, 0.0000) 11 O 5.148053 1.551185 21.414928 ( 0.0000, 0.0000, 0.0000) 12 O -0.007063 0.041340 25.808181 ( 0.0000, 0.0000, 0.0000) 13 O 4.409656 1.553689 24.649035 ( 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 3.196863 3.102412 20.167007 ( 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 -0.001530 3.098394 23.356715 ( 0.0000, 0.0000, 0.0000) 23 O 3.194716 3.102866 22.711208 ( 0.0000, 0.0000, 0.0000) 24 O 1.245508 4.651766 21.408708 ( 0.0000, 0.0000, 0.0000) 25 O 5.147016 4.651006 21.408044 ( 0.0000, 0.0000, 0.0000) 26 O -0.007576 3.066063 25.806474 ( 0.0000, 0.0000, 0.0000) 27 O 4.413103 4.695129 24.570027 ( 0.0000, 0.0000, 0.0000) 28 O 1.973515 4.694023 24.567427 ( 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 3.196825 6.216636 20.179672 ( 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 -0.003552 6.214876 23.308788 ( 0.0000, 0.0000, 0.0000) 38 O 3.195850 6.216442 22.631638 ( 0.0000, 0.0000, 0.0000) 39 O 1.245654 7.780470 21.410035 ( 0.0000, 0.0000, 0.0000) 40 O 5.147310 7.781066 21.409275 ( 0.0000, 0.0000, 0.0000) 41 O -0.003688 6.214544 25.709414 ( 0.0000, 0.0000, 0.0000) 42 O 4.413224 7.733083 24.576463 ( 0.0000, 0.0000, 0.0000) 43 O 1.975213 7.735934 24.573656 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000913 0.004134 21.466193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196938 1.551621 21.461004 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194161 -0.013051 24.871588 ( 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 -0.001017 3.100518 21.464897 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196186 4.654556 21.446626 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193468 3.115767 24.869839 ( 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 -0.001327 6.215954 21.440779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196592 7.778535 21.447715 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193373 6.213515 24.935021 ( 0.0000, 0.0000, 0.0000) 68 O 3.181270 6.201235 26.608407 ( 0.0000, 0.0000, 0.0000) 69 O 3.189778 3.159486 26.544869 ( 0.0000, 0.0000, 0.0000) 70 O 3.199067 -0.046385 26.547101 ( 0.0000, 0.0000, 0.0000) 71 O 1.979162 1.552136 24.651656 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003546 7.762049 24.582405 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003749 4.666656 24.580860 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003499 1.552710 24.678833 ( 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 01:29:55 -1.71 +inf -522.753495 3 1 +0.7621 iter: 2 01:30:55 -2.08 -2.43 -538.318866 3 1 +0.4715 iter: 3 01:31:56 -2.38 -1.53 -522.702079 3 1 +0.6493 iter: 4 01:32:56 -2.85 -2.61 -522.660482 3 1 +0.6352 iter: 5 01:33:57 -3.51 -2.58 -522.677871 3 1 +0.5442 iter: 6 01:34:57 -3.69 -2.56 -522.708974 3 1 +0.6294 iter: 7 01:35:58 -3.77 -2.62 -522.621202 2 1 +0.6330 iter: 8 01:36:58 -4.06 -2.66 -522.594975 3 1 +0.6276 iter: 9 01:37:59 -4.44 -3.12 -522.584848 3 1 +0.6453 iter: 10 01:38:59 -4.49 -3.14 -522.613674 3 1 +0.6990 iter: 11 01:40:00 -4.62 -2.90 -522.609851 3 1 +0.7387 iter: 12 01:41:01 -4.68 -3.02 -522.599850 3 1 +0.7610 iter: 13 01:42:01 -5.04 -3.05 -522.596776 2 1 +0.7586 iter: 14 01:43:02 -5.17 -3.10 -522.581742 3 1 +0.6991 iter: 15 01:44:02 -5.16 -3.44 -522.580515 2 1 +0.6210 iter: 16 01:45:02 -4.85 -3.27 -522.583480 3 1 +0.5886 iter: 17 01:46:03 -5.36 -3.38 -522.582769 3 1 +0.5705 iter: 18 01:47:03 -5.24 -3.45 -522.582732 3 1 +0.5616 iter: 19 01:48:04 -5.39 -3.42 -522.598580 3 1 +0.5863 iter: 20 01:49:04 -5.32 -3.21 -522.589207 3 1 +0.5843 iter: 21 01:50:05 -5.26 -3.46 -522.586136 2 1 +0.5418 iter: 22 01:51:05 -5.31 -3.73 -522.585888 3 1 +0.4765 iter: 23 01:52:06 -5.50 -3.67 -522.586176 2 1 +0.4248 iter: 24 01:53:06 -5.45 -3.39 -522.589399 3 1 +0.4070 iter: 25 01:54:07 -5.81 -3.53 -522.588760 2 1 +0.3918 iter: 26 01:55:07 -5.87 -3.43 -522.589385 2 1 +0.3923 iter: 27 01:56:08 -5.49 -3.51 -522.591675 3 1 +0.3845 iter: 28 01:57:09 -5.14 -3.19 -522.589921 3 1 +0.3629 iter: 29 01:58:10 -5.20 -3.59 -522.590026 2 1 +0.3050 iter: 30 01:59:11 -5.10 -3.53 -522.599824 3 1 +0.3226 iter: 31 02:00:11 -5.23 -3.46 -522.593019 3 1 +0.3056 iter: 32 02:01:12 -5.58 -4.05 -522.593596 2 1 +0.3065 iter: 33 02:02:13 -5.84 -4.02 -522.593335 2 1 +0.3135 iter: 34 02:03:13 -6.29 -4.02 -522.594857 2 1 +0.3319 iter: 35 02:04:14 -5.92 -3.72 -522.600714 2 1 +0.3723 iter: 36 02:05:15 -5.51 -3.26 -522.593025 2 1 +0.3309 iter: 37 02:06:15 -6.10 -3.91 -522.593741 2 1 +0.3167 iter: 38 02:07:16 -6.12 -3.89 -522.594239 2 1 +0.3367 iter: 39 02:08:16 -6.25 -3.82 -522.594671 2 1 +0.3612 iter: 40 02:09:17 -5.22 -3.58 -522.593833 3 1 +0.3153 iter: 41 02:10:17 -5.33 -3.44 -522.594419 3 1 +0.2751 iter: 42 02:11:18 -5.32 -3.95 -522.595804 2 1 +0.2519 iter: 43 02:12:19 -5.84 -4.10 -522.593168 2 1 +0.2217 iter: 44 02:13:23 -5.80 -3.56 -522.595542 2 1 +0.2072 iter: 45 02:14:23 -6.26 -3.95 -522.595893 2 1 +0.1979 iter: 46 02:15:24 -6.29 -3.92 -522.596471 2 1 +0.1939 iter: 47 02:16:24 -6.78 -3.92 -522.595923 2 1 +0.1952 iter: 48 02:17:25 -6.79 -3.98 -522.596187 2 1 +0.1983 iter: 49 02:18:26 -6.60 -4.13 -522.597556 2 1 +0.1943 iter: 50 02:19:26 -6.56 -4.23 -522.596989 2 1 +0.1803 iter: 51 02:20:27 -6.55 -4.06 -522.598740 2 1 +0.1628 iter: 52 02:21:27 -6.60 -4.30 -522.598298 2 1 +0.1467 iter: 53 02:22:28 -6.75 -4.11 -522.599310 2 1 +0.1323 iter: 54 02:23:29 -6.87 -4.11 -522.599436 2 1 +0.1269 iter: 55 02:24:29 -7.04 -4.14 -522.599037 2 1 +0.1314 iter: 56 02:25:30 -7.11 -4.10 -522.600349 2 1 +0.1208 iter: 57 02:26:31 -6.39 -4.27 -522.602043 2 1 +0.0773 iter: 58 02:27:32 -6.37 -4.20 -522.600252 2 1 +0.0934 iter: 59 02:28:32 -7.01 -4.12 -522.601168 2 1 +0.0920 iter: 60 02:29:33 -6.56 -4.27 -522.602606 2 1 +0.0627 iter: 61 02:30:34 -6.60 -4.32 -522.603525 2 1 +0.0534 iter: 62 02:31:34 -6.50 -4.38 -522.604810 2 1 +0.0243 iter: 63 02:32:35 -6.12 -4.43 -522.606814 2 1 -0.0244 iter: 64 02:33:35 -5.75 -4.40 -522.610488 2 1 -0.0943 iter: 65 02:34:36 -5.88 -4.39 -522.609597 2 1 -0.0905 iter: 66 02:35:36 -6.24 -4.26 -522.609005 2 1 -0.0791 iter: 67 02:36:37 -5.85 -4.22 -522.613346 2 1 -0.1533 iter: 68 02:37:37 -5.92 -4.41 -522.610134 2 1 -0.1318 iter: 69 02:38:38 -5.38 -3.97 -522.617447 2 1 -0.2592 iter: 70 02:39:38 -5.25 -4.36 -522.621293 2 1 -0.3405 iter: 71 02:40:39 -5.57 -4.36 -522.620489 2 1 -0.3362 iter: 72 02:41:40 -5.75 -4.20 -522.622971 2 1 -0.3719 iter: 73 02:42:40 -5.84 -4.17 -522.619033 2 1 -0.3259 iter: 74 02:43:41 -6.30 -4.12 -522.620820 2 1 -0.3518 iter: 75 02:44:42 -5.47 -4.20 -522.625716 2 1 -0.4469 iter: 76 02:45:42 -5.55 -4.48 -522.626588 2 1 -0.4791 iter: 77 02:46:43 -5.89 -4.19 -522.627330 2 1 -0.4879 iter: 78 02:47:43 -6.23 -4.18 -522.627604 2 1 -0.4938 iter: 79 02:48:44 -6.60 -4.14 -522.627277 2 1 -0.4864 iter: 80 02:49:45 -7.12 -4.00 -522.627171 2 1 -0.4833 iter: 81 02:50:45 -6.87 -4.19 -522.628490 2 1 -0.4818 iter: 82 02:51:46 -6.84 -4.17 -522.628886 2 1 -0.4710 iter: 83 02:52:46 -6.71 -4.02 -522.627057 2 1 -0.4627 iter: 84 02:53:47 -6.69 -4.28 -522.629746 2 1 -0.4657 iter: 85 02:54:47 -6.60 -3.89 -522.629288 2 1 -0.4726 iter: 86 02:55:48 -6.66 -3.93 -522.627578 2 1 -0.4628 iter: 87 02:56:48 -6.25 -4.07 -522.631486 2 1 -0.4246 iter: 88 02:57:51 -5.97 -3.43 -522.625733 2 1 -0.4329 iter: 89 02:58:55 -5.82 -4.29 -522.624382 2 1 -0.4314 iter: 90 02:59:58 -5.82 -4.00 -522.626141 2 1 -0.4640 iter: 91 03:01:00 -5.77 -4.09 -522.627757 2 1 -0.4877 iter: 92 03:02:03 -6.14 -4.54 -522.627842 2 1 -0.5014 iter: 93 03:03:06 -6.48 -4.41 -522.628500 2 1 -0.5050 iter: 94 03:04:08 -6.83 -4.46 -522.628712 2 1 -0.5081 iter: 95 03:05:11 -7.15 -4.44 -522.628640 2 1 -0.5059 iter: 96 03:06:15 -7.20 -4.35 -522.628420 2 1 -0.5034 iter: 97 03:07:17 -6.62 -4.36 -522.628894 2 1 -0.4920 iter: 98 03:08:21 -6.67 -4.14 -522.628005 2 1 -0.4882 iter: 99 03:09:24 -6.53 -4.16 -522.628893 2 1 -0.5015 iter: 100 03:10:27 -6.96 -4.26 -522.629260 2 1 -0.4993 iter: 101 03:11:28 -6.92 -4.17 -522.628351 2 1 -0.4955 iter: 102 03:12:30 -6.62 -4.32 -522.628004 2 1 -0.4878 iter: 103 03:13:32 -6.88 -4.48 -522.627682 2 1 -0.4994 iter: 104 03:14:33 -6.26 -4.15 -522.629792 2 1 -0.5315 iter: 105 03:15:35 -6.26 -4.36 -522.630831 2 1 -0.5513 iter: 106 03:16:38 -5.98 -4.36 -522.632114 2 1 -0.5802 iter: 107 03:17:40 -6.03 -4.60 -522.633961 2 1 -0.5897 iter: 108 03:18:42 -6.13 -4.26 -522.633119 2 1 -0.6092 iter: 109 03:19:44 -6.15 -4.20 -522.634430 2 1 -0.6328 iter: 110 03:20:46 -6.37 -4.43 -522.634173 2 1 -0.6277 iter: 111 03:21:46 -6.26 -4.33 -522.635539 2 1 -0.6537 iter: 112 03:22:49 -6.13 -4.65 -522.636239 2 1 -0.6696 iter: 113 03:23:52 -6.29 -4.70 -522.636687 1 1 -0.6774 iter: 114 03:24:53 -6.65 -4.71 -522.636843 2 1 -0.6807 iter: 115 03:25:53 -6.71 -4.70 -522.636554 2 1 -0.6941 iter: 116 03:26:54 -6.83 -4.31 -522.637119 2 1 -0.6876 iter: 117 03:27:54 -6.63 -4.48 -522.636299 2 1 -0.6716 iter: 118 03:28:55 -6.34 -4.32 -522.635434 2 1 -0.6517 iter: 119 03:29:55 -5.48 -4.24 -522.637905 2 1 -0.7128 iter: 120 03:30:55 -5.80 -4.48 -522.638405 2 1 -0.7181 iter: 121 03:31:56 -5.97 -4.54 -522.638469 2 1 -0.7311 iter: 122 03:32:56 -6.15 -4.55 -522.639790 2 1 -0.7430 iter: 123 03:33:57 -5.65 -4.28 -522.640624 2 1 -0.7882 iter: 124 03:34:57 -5.75 -4.44 -522.640336 2 1 -0.7706 iter: 125 03:35:58 -6.20 -4.68 -522.640047 2 1 -0.7636 iter: 126 03:36:58 -6.31 -4.72 -522.639710 2 1 -0.7583 iter: 127 03:37:59 -6.98 -4.74 -522.639896 2 1 -0.7593 iter: 128 03:39:00 -7.22 -4.91 -522.639802 2 1 -0.7587 iter: 129 03:40:01 -7.47 -4.88 -522.639987 2 1 -0.7592 Converged after 129 iterations. Dipole moment: (-56.618196, -47.871775, -0.516689) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.766825) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000802) 1 O ( 0.000000, 0.000000, -0.023260) 2 O ( 0.000000, 0.000000, 0.005599) 3 O ( 0.000000, 0.000000, 0.005597) 4 O ( 0.000000, 0.000000, 0.003747) 5 O ( 0.000000, 0.000000, -0.001179) 6 O ( 0.000000, 0.000000, 0.000463) 7 O ( 0.000000, 0.000000, 0.000467) 8 O ( 0.000000, 0.000000, 0.006910) 9 O ( 0.000000, 0.000000, 0.000645) 10 O ( 0.000000, 0.000000, -0.001770) 11 O ( 0.000000, 0.000000, -0.001801) 12 O ( 0.000000, 0.000000, 0.164148) 13 O ( 0.000000, 0.000000, 0.001011) 14 O ( 0.000000, 0.000000, 0.000770) 15 O ( 0.000000, 0.000000, -0.023211) 16 O ( 0.000000, 0.000000, 0.004572) 17 O ( 0.000000, 0.000000, 0.004568) 18 O ( 0.000000, 0.000000, 0.003523) 19 O ( 0.000000, 0.000000, -0.001190) 20 O ( 0.000000, 0.000000, 0.000428) 21 O ( 0.000000, 0.000000, 0.000433) 22 O ( 0.000000, 0.000000, 0.006294) 23 O ( 0.000000, 0.000000, 0.000721) 24 O ( 0.000000, 0.000000, -0.000763) 25 O ( 0.000000, 0.000000, -0.000783) 26 O ( 0.000000, 0.000000, 0.158533) 27 O ( 0.000000, 0.000000, 0.000047) 28 O ( 0.000000, 0.000000, -0.000010) 29 O ( 0.000000, 0.000000, 0.000551) 30 O ( 0.000000, 0.000000, -0.022904) 31 O ( 0.000000, 0.000000, 0.004654) 32 O ( 0.000000, 0.000000, 0.004652) 33 O ( 0.000000, 0.000000, 0.002020) 34 O ( 0.000000, 0.000000, -0.001035) 35 O ( 0.000000, 0.000000, 0.000425) 36 O ( 0.000000, 0.000000, 0.000433) 37 O ( 0.000000, 0.000000, -0.004563) 38 O ( 0.000000, 0.000000, 0.004500) 39 O ( 0.000000, 0.000000, -0.000828) 40 O ( 0.000000, 0.000000, -0.000841) 41 O ( 0.000000, 0.000000, 0.055947) 42 O ( 0.000000, 0.000000, 0.000114) 43 O ( 0.000000, 0.000000, 0.000038) 44 O ( 0.000000, 0.000000, -0.133612) 45 O ( 0.000000, 0.000000, -0.132923) 46 O ( 0.000000, 0.000000, -0.125926) 47 Ru ( 0.000000, 0.000000, 0.093245) 48 Ru ( 0.000000, 0.000000, -0.560000) 49 Ru ( 0.000000, 0.000000, 0.060816) 50 Ru ( 0.000000, 0.000000, -0.020581) 51 Ru ( 0.000000, 0.000000, -0.028091) 52 Ru ( 0.000000, 0.000000, 0.012098) 53 Ru ( 0.000000, 0.000000, 0.015939) 54 Ru ( 0.000000, 0.000000, 0.090099) 55 Ru ( 0.000000, 0.000000, -0.500470) 56 Ru ( 0.000000, 0.000000, 0.059864) 57 Ru ( 0.000000, 0.000000, -0.015475) 58 Ru ( 0.000000, 0.000000, -0.027835) 59 Ru ( 0.000000, 0.000000, 0.027398) 60 Ru ( 0.000000, 0.000000, 0.014234) 61 Ru ( 0.000000, 0.000000, 0.058055) 62 Ru ( 0.000000, 0.000000, -0.506856) 63 Ru ( 0.000000, 0.000000, 0.048021) 64 Ru ( 0.000000, 0.000000, -0.015869) 65 Ru ( 0.000000, 0.000000, -0.037474) 66 Ru ( 0.000000, 0.000000, 0.029000) 67 Ru ( 0.000000, 0.000000, 0.020823) 68 O ( 0.000000, 0.000000, 0.014592) 69 O ( 0.000000, 0.000000, 0.011869) 70 O ( 0.000000, 0.000000, 0.012615) 71 O ( 0.000000, 0.000000, 0.000988) 72 Ni ( 0.000000, 0.000000, 0.136195) 73 Ni ( 0.000000, 0.000000, 0.129827) 74 Ni ( 0.000000, 0.000000, 0.168648) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +370.352216 Potential: -531.405216 External: +0.000000 XC: -385.594396 Entropy (-ST): -1.811929 Local: +24.913374 -------------------------- Free energy: -523.545951 Extrapolated: -522.639987 Dipole-layer corrected work functions: 5.656331, 7.223920 eV Spin contamination: 1.779244 electrons Fermi level: -6.44013 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.53108 0.23764 -6.53221 0.23840 0 344 -6.47001 0.19139 -6.49073 0.20796 0 345 -6.43300 0.16073 -6.47694 0.19700 0 346 -6.38180 0.11939 -6.44744 0.17276 1 343 -6.43968 0.16630 -6.49833 0.21385 1 344 -6.41778 0.14812 -6.47206 0.19305 1 345 -6.36556 0.10725 -6.44286 0.16894 1 346 -6.34445 0.09251 -6.34962 0.09601 No gap Forces in eV/Ang: 0 O -0.00014 0.00362 -0.39738 1 O -0.00002 -0.01549 0.40226 2 O -0.48180 -0.00018 -0.67216 3 O 0.48188 -0.00013 -0.67208 4 O -0.00118 -0.00286 -0.03542 5 O -0.00106 0.02038 0.58338 6 O -0.02012 -0.00002 -0.08244 7 O 0.02000 -0.00046 -0.08386 8 O 0.00026 -0.01236 0.17096 9 O 0.00157 -0.03620 -0.04997 10 O 0.03548 0.00068 0.09472 11 O -0.04047 -0.00009 0.09379 12 O -0.00031 -0.41666 -0.32771 13 O 0.06065 -0.00355 -0.23413 14 O -0.00020 -0.00560 -0.39732 15 O 0.00040 0.01768 0.40014 16 O -0.47236 -0.00322 -0.66921 17 O 0.47243 -0.00320 -0.66913 18 O -0.00053 0.00396 -0.03323 19 O -0.00105 -0.03480 0.58209 20 O -0.04685 0.00043 -0.05073 21 O 0.04633 0.00046 -0.05259 22 O 0.00265 0.03239 0.18453 23 O 0.00409 0.03815 -0.04757 24 O -0.04621 0.00974 0.03734 25 O 0.04279 0.00918 0.03870 26 O 0.00002 0.41428 -0.32266 27 O -0.01830 -0.15690 0.01821 28 O 0.02059 -0.15989 0.01614 29 O 0.00007 -0.00056 -0.39552 30 O 0.00061 -0.00128 0.39366 31 O -0.47334 0.00337 -0.66943 32 O 0.47331 0.00330 -0.66938 33 O -0.00197 -0.00002 -0.00292 34 O -0.00225 -0.00328 0.47684 35 O -0.04409 -0.00349 -0.05405 36 O 0.04398 -0.00306 -0.05504 37 O 0.00114 0.00634 0.20045 38 O 0.00100 0.00122 -0.04842 39 O -0.04470 -0.01174 0.03529 40 O 0.04164 -0.01170 0.03662 41 O 0.00275 0.00466 0.04337 42 O -0.02270 0.16222 0.01320 43 O 0.02116 0.16888 0.01328 44 O 0.00006 0.00901 1.48524 45 O 0.00006 -0.00955 1.48534 46 O 0.00007 0.00120 1.49221 47 Ru 0.00001 -0.00015 1.66573 48 Ru -0.00022 0.00109 -2.44091 49 Ru -0.00023 0.04009 0.43530 50 Ru 0.00055 -0.00038 -0.24443 51 Ru -0.00105 -0.06967 -0.03079 52 Ru -0.00141 -0.00085 -0.06758 53 Ru -0.00075 -0.02420 0.01681 54 Ru 0.00002 0.00021 1.66530 55 Ru -0.00051 0.00805 -2.40316 56 Ru -0.00125 -0.04971 0.44450 57 Ru 0.00068 -0.03247 -0.29379 58 Ru -0.00124 0.06823 -0.02881 59 Ru -0.00189 -0.02129 -0.00182 60 Ru 0.00261 0.04336 0.01217 61 Ru 0.00002 -0.00010 1.66248 62 Ru -0.00014 -0.00920 -2.40767 63 Ru -0.00168 0.00230 0.47067 64 Ru 0.00033 0.03671 -0.29240 65 Ru -0.00187 0.00067 0.00687 66 Ru -0.00175 0.02547 -0.00309 67 Ru 0.00326 0.00268 -0.00182 68 O 0.00226 0.00629 -0.01265 69 O -0.00830 0.05611 0.26637 70 O -0.00157 -0.04738 0.26842 71 O -0.08288 -0.00959 -0.24055 72 Ni 0.00263 0.09489 0.12415 73 Ni 0.00227 -0.07500 0.12667 74 Ni -0.00479 -0.00655 -0.66941 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197245 0.003128 20.164818 ( 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 -0.001598 -0.001310 23.362246 ( 0.0000, 0.0000, 0.0000) 9 O 3.196444 0.000478 22.712442 ( 0.0000, 0.0000, 0.0000) 10 O 1.247525 1.551042 21.416629 ( 0.0000, 0.0000, 0.0000) 11 O 5.146280 1.551196 21.416511 ( 0.0000, 0.0000, 0.0000) 12 O -0.007219 0.020160 25.799409 ( 0.0000, 0.0000, 0.0000) 13 O 4.412250 1.553666 24.639355 ( 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 3.196845 3.102446 20.166565 ( 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 -0.001388 3.103230 23.361440 ( 0.0000, 0.0000, 0.0000) 23 O 3.194854 3.104918 22.707826 ( 0.0000, 0.0000, 0.0000) 24 O 1.244300 4.652392 21.409416 ( 0.0000, 0.0000, 0.0000) 25 O 5.148093 4.651622 21.408802 ( 0.0000, 0.0000, 0.0000) 26 O -0.007684 3.087306 25.797762 ( 0.0000, 0.0000, 0.0000) 27 O 4.414035 4.691231 24.570081 ( 0.0000, 0.0000, 0.0000) 28 O 1.972724 4.690068 24.567392 ( 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 3.196730 6.216638 20.180004 ( 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 -0.003465 6.215010 23.316822 ( 0.0000, 0.0000, 0.0000) 38 O 3.195877 6.216491 22.629880 ( 0.0000, 0.0000, 0.0000) 39 O 1.244489 7.779780 21.410658 ( 0.0000, 0.0000, 0.0000) 40 O 5.148347 7.780378 21.409953 ( 0.0000, 0.0000, 0.0000) 41 O -0.003580 6.214717 25.710567 ( 0.0000, 0.0000, 0.0000) 42 O 4.414009 7.737150 24.576345 ( 0.0000, 0.0000, 0.0000) 43 O 1.974434 7.740204 24.573531 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000963 0.005488 21.475059 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196886 1.551626 21.460187 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194135 -0.003523 24.878293 ( 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 -0.001082 3.099056 21.473771 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196120 4.653719 21.446802 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193574 3.106848 24.876473 ( 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 -0.001394 6.216025 21.438660 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196531 7.779506 21.447825 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193489 6.213604 24.935557 ( 0.0000, 0.0000, 0.0000) 68 O 3.181361 6.201498 26.608148 ( 0.0000, 0.0000, 0.0000) 69 O 3.189448 3.162074 26.551802 ( 0.0000, 0.0000, 0.0000) 70 O 3.198994 -0.048573 26.554151 ( 0.0000, 0.0000, 0.0000) 71 O 1.976021 1.551931 24.641857 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003443 7.775475 24.587953 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003659 4.653785 24.586508 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003602 1.552596 24.640301 ( 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 03:42:17 -1.87 +inf -522.781091 3 1 -0.9718 iter: 2 03:43:18 -2.30 -2.55 -531.456637 3 1 +0.1094 iter: 3 03:44:19 -2.67 -1.64 -523.083471 3 1 +0.0999 iter: 4 03:45:20 -2.80 -2.35 -522.702365 3 1 -0.5243 iter: 5 03:46:21 -3.43 -2.62 -522.910831 3 1 -0.2865 iter: 6 03:47:22 -3.82 -2.44 -522.708910 3 1 -0.4590 iter: 7 03:48:23 -4.13 -2.95 -522.674375 3 1 -0.6366 iter: 8 03:49:23 -4.27 -3.24 -522.693865 3 1 -0.6999 iter: 9 03:50:24 -4.55 -3.24 -522.681652 3 1 -0.7840 iter: 10 03:51:25 -4.73 -3.22 -522.684383 2 1 -0.8387 iter: 11 03:52:25 -4.91 -3.26 -522.686664 3 1 -0.8375 iter: 12 03:53:26 -5.38 -3.28 -522.687766 3 1 -0.8643 iter: 13 03:54:27 -5.33 -3.32 -522.691663 3 1 -0.8717 iter: 14 03:55:27 -4.84 -3.33 -522.685174 3 1 -0.8847 iter: 15 03:56:28 -4.45 -3.38 -522.690147 3 1 -0.8529 iter: 16 03:57:28 -4.58 -3.59 -522.697420 2 1 -0.9529 iter: 17 03:58:29 -4.81 -2.86 -522.685845 2 1 -0.9121 iter: 18 03:59:30 -5.20 -3.63 -522.684525 2 1 -0.8867 iter: 19 04:00:31 -5.55 -3.68 -522.687199 3 1 -0.8845 iter: 20 04:01:32 -5.81 -3.50 -522.685255 3 1 -0.8625 iter: 21 04:02:32 -5.64 -3.84 -522.688712 2 1 -0.8427 iter: 22 04:03:33 -5.66 -3.83 -522.683470 2 1 -0.8697 iter: 23 04:04:34 -5.74 -3.45 -522.686429 2 1 -0.8666 iter: 24 04:05:34 -6.13 -4.06 -522.685003 2 1 -0.8775 iter: 25 04:06:35 -6.57 -3.56 -522.684673 2 1 -0.8801 iter: 26 04:07:35 -6.67 -3.61 -522.684675 2 1 -0.8826 iter: 27 04:08:36 -6.80 -3.67 -522.684825 2 1 -0.8827 iter: 28 04:09:37 -6.36 -3.73 -522.684436 2 1 -0.8838 iter: 29 04:10:37 -5.51 -3.77 -522.688808 2 1 -0.8628 iter: 30 04:11:38 -5.54 -3.80 -522.685971 2 1 -0.8560 iter: 31 04:12:39 -6.04 -4.22 -522.686251 2 1 -0.8511 iter: 32 04:13:40 -6.46 -4.59 -522.686214 2 1 -0.8504 iter: 33 04:14:41 -7.18 -4.68 -522.686366 2 1 -0.8498 iter: 34 04:15:42 -7.31 -4.73 -522.686101 2 1 -0.8532 iter: 35 04:16:42 -7.47 -4.55 -522.686460 2 1 -0.8556 Converged after 35 iterations. Dipole moment: (-56.632133, -46.306510, -0.516345) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.843655) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001826) 1 O ( 0.000000, 0.000000, -0.022303) 2 O ( 0.000000, 0.000000, 0.007721) 3 O ( 0.000000, 0.000000, 0.007719) 4 O ( 0.000000, 0.000000, 0.003450) 5 O ( 0.000000, 0.000000, -0.001898) 6 O ( 0.000000, 0.000000, 0.000726) 7 O ( 0.000000, 0.000000, 0.000730) 8 O ( 0.000000, 0.000000, 0.006823) 9 O ( 0.000000, 0.000000, 0.001863) 10 O ( 0.000000, 0.000000, -0.001676) 11 O ( 0.000000, 0.000000, -0.001701) 12 O ( 0.000000, 0.000000, 0.134389) 13 O ( 0.000000, 0.000000, 0.001450) 14 O ( 0.000000, 0.000000, 0.001767) 15 O ( 0.000000, 0.000000, -0.022280) 16 O ( 0.000000, 0.000000, 0.006721) 17 O ( 0.000000, 0.000000, 0.006716) 18 O ( 0.000000, 0.000000, 0.003217) 19 O ( 0.000000, 0.000000, -0.001912) 20 O ( 0.000000, 0.000000, 0.000708) 21 O ( 0.000000, 0.000000, 0.000713) 22 O ( 0.000000, 0.000000, 0.006397) 23 O ( 0.000000, 0.000000, 0.001901) 24 O ( 0.000000, 0.000000, -0.000849) 25 O ( 0.000000, 0.000000, -0.000868) 26 O ( 0.000000, 0.000000, 0.130055) 27 O ( 0.000000, 0.000000, 0.000319) 28 O ( 0.000000, 0.000000, 0.000271) 29 O ( 0.000000, 0.000000, 0.001450) 30 O ( 0.000000, 0.000000, -0.022243) 31 O ( 0.000000, 0.000000, 0.006800) 32 O ( 0.000000, 0.000000, 0.006798) 33 O ( 0.000000, 0.000000, 0.001572) 34 O ( 0.000000, 0.000000, -0.001694) 35 O ( 0.000000, 0.000000, 0.000702) 36 O ( 0.000000, 0.000000, 0.000710) 37 O ( 0.000000, 0.000000, -0.001861) 38 O ( 0.000000, 0.000000, 0.005320) 39 O ( 0.000000, 0.000000, -0.000895) 40 O ( 0.000000, 0.000000, -0.000908) 41 O ( 0.000000, 0.000000, 0.059065) 42 O ( 0.000000, 0.000000, 0.000352) 43 O ( 0.000000, 0.000000, 0.000285) 44 O ( 0.000000, 0.000000, -0.132786) 45 O ( 0.000000, 0.000000, -0.132279) 46 O ( 0.000000, 0.000000, -0.126499) 47 Ru ( 0.000000, 0.000000, 0.124893) 48 Ru ( 0.000000, 0.000000, -0.555157) 49 Ru ( 0.000000, 0.000000, 0.066929) 50 Ru ( 0.000000, 0.000000, -0.027082) 51 Ru ( 0.000000, 0.000000, -0.021946) 52 Ru ( 0.000000, 0.000000, 0.012620) 53 Ru ( 0.000000, 0.000000, 0.007895) 54 Ru ( 0.000000, 0.000000, 0.121913) 55 Ru ( 0.000000, 0.000000, -0.509766) 56 Ru ( 0.000000, 0.000000, 0.066394) 57 Ru ( 0.000000, 0.000000, -0.021824) 58 Ru ( 0.000000, 0.000000, -0.021621) 59 Ru ( 0.000000, 0.000000, 0.026535) 60 Ru ( 0.000000, 0.000000, 0.006647) 61 Ru ( 0.000000, 0.000000, 0.091350) 62 Ru ( 0.000000, 0.000000, -0.514151) 63 Ru ( 0.000000, 0.000000, 0.056342) 64 Ru ( 0.000000, 0.000000, -0.022215) 65 Ru ( 0.000000, 0.000000, -0.026306) 66 Ru ( 0.000000, 0.000000, 0.028926) 67 Ru ( 0.000000, 0.000000, 0.015202) 68 O ( 0.000000, 0.000000, 0.011265) 69 O ( 0.000000, 0.000000, 0.006858) 70 O ( 0.000000, 0.000000, 0.007369) 71 O ( 0.000000, 0.000000, 0.001425) 72 Ni ( 0.000000, 0.000000, 0.111688) 73 Ni ( 0.000000, 0.000000, 0.106881) 74 Ni ( 0.000000, 0.000000, 0.132377) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +368.768223 Potential: -530.088929 External: +0.000000 XC: -385.360982 Entropy (-ST): -1.803757 Local: +24.897106 -------------------------- Free energy: -523.588339 Extrapolated: -522.686460 Dipole-layer corrected work functions: 5.656825, 7.223372 eV Spin contamination: 1.699559 electrons Fermi level: -6.44010 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.52992 0.23686 -6.54367 0.24601 0 344 -6.46992 0.19134 -6.48959 0.20709 0 345 -6.42785 0.15647 -6.47988 0.19939 0 346 -6.37770 0.11629 -6.46173 0.18463 1 343 -6.44022 0.16677 -6.49689 0.21276 1 344 -6.41183 0.14327 -6.46381 0.18633 1 345 -6.36728 0.10853 -6.45027 0.17514 1 346 -6.34693 0.09419 -6.35494 0.09970 No gap Forces in eV/Ang: 0 O -0.00016 0.00416 -0.39766 1 O -0.00002 -0.01579 0.40288 2 O -0.47907 -0.00025 -0.67164 3 O 0.47915 -0.00020 -0.67156 4 O -0.00105 -0.00546 -0.03426 5 O -0.00117 0.02988 0.62366 6 O -0.02108 0.00000 -0.08495 7 O 0.02095 -0.00044 -0.08644 8 O -0.00482 0.10523 0.09745 9 O 0.00097 -0.01086 -0.01752 10 O 0.01067 -0.00114 0.13223 11 O -0.01560 -0.00117 0.13077 12 O 0.01017 -0.17410 -0.44157 13 O 0.03497 -0.00392 -0.26687 14 O -0.00022 -0.00614 -0.39758 15 O 0.00039 0.01781 0.40114 16 O -0.47243 -0.00243 -0.66864 17 O 0.47250 -0.00239 -0.66855 18 O -0.00052 0.00712 -0.03316 19 O -0.00121 -0.04481 0.62292 20 O -0.04683 0.00216 -0.05155 21 O 0.04629 0.00212 -0.05355 22 O -0.00303 -0.07969 0.09375 23 O 0.00427 0.01473 -0.01824 24 O -0.05035 0.01178 0.05335 25 O 0.04879 0.01085 0.05702 26 O 0.01678 0.16823 -0.42976 27 O -0.07782 -0.16424 0.04114 28 O 0.07539 -0.16676 0.03827 29 O 0.00004 -0.00067 -0.39490 30 O 0.00063 -0.00116 0.39527 31 O -0.47305 0.00264 -0.66887 32 O 0.47303 0.00256 -0.66881 33 O -0.00163 0.00022 -0.00583 34 O -0.00244 -0.00326 0.46761 35 O -0.04409 -0.00517 -0.05482 36 O 0.04395 -0.00472 -0.05598 37 O 0.00570 0.01067 0.09369 38 O 0.00187 0.00110 -0.02266 39 O -0.04784 -0.01336 0.05029 40 O 0.04741 -0.01317 0.05382 41 O 0.00344 0.00586 0.08714 42 O -0.07789 0.17044 0.02743 43 O 0.07247 0.17236 0.03359 44 O 0.00005 0.00674 1.48574 45 O 0.00007 -0.00700 1.48558 46 O 0.00006 0.00091 1.48981 47 Ru 0.00001 -0.00000 1.66528 48 Ru -0.00023 0.00074 -2.43860 49 Ru -0.00023 0.04073 0.42928 50 Ru 0.00057 -0.00044 -0.21383 51 Ru -0.00121 -0.13372 -0.27006 52 Ru -0.00171 -0.00056 -0.08224 53 Ru -0.00332 -0.27466 -0.01235 54 Ru 0.00003 -0.00008 1.66495 55 Ru -0.00052 0.00693 -2.40378 56 Ru -0.00122 -0.05024 0.43916 57 Ru 0.00080 -0.05269 -0.27435 58 Ru -0.00107 0.13611 -0.26244 59 Ru -0.00204 -0.00478 -0.01478 60 Ru -0.00255 0.28822 -0.01886 61 Ru 0.00002 0.00003 1.66176 62 Ru -0.00015 -0.00774 -2.40774 63 Ru -0.00182 0.00239 0.47350 64 Ru 0.00047 0.05716 -0.27333 65 Ru -0.00220 -0.00177 0.14197 66 Ru -0.00183 0.00850 -0.01503 67 Ru 0.00251 0.00675 -0.05508 68 O 0.00171 0.00541 0.00074 69 O -0.00449 0.01607 0.18259 70 O -0.00164 -0.01610 0.17941 71 O -0.05673 -0.01386 -0.27680 72 Ni 0.00070 -0.25187 0.07664 73 Ni 0.00105 0.26889 0.07736 74 Ni -0.00414 -0.00331 -0.05125 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197213 0.003056 20.164198 ( 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 -0.001669 -0.001408 23.364745 ( 0.0000, 0.0000, 0.0000) 9 O 3.196471 -0.000367 22.710881 ( 0.0000, 0.0000, 0.0000) 10 O 1.248236 1.551038 21.419096 ( 0.0000, 0.0000, 0.0000) 11 O 5.145452 1.551181 21.418947 ( 0.0000, 0.0000, 0.0000) 12 O -0.007125 0.009942 25.789673 ( 0.0000, 0.0000, 0.0000) 13 O 4.413684 1.553610 24.631670 ( 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 3.196830 3.102562 20.165968 ( 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 -0.001394 3.103835 23.364061 ( 0.0000, 0.0000, 0.0000) 23 O 3.194967 3.105873 22.706272 ( 0.0000, 0.0000, 0.0000) 24 O 1.243157 4.652833 21.410447 ( 0.0000, 0.0000, 0.0000) 25 O 5.149170 4.652045 21.409913 ( 0.0000, 0.0000, 0.0000) 26 O -0.007458 3.097453 25.788240 ( 0.0000, 0.0000, 0.0000) 27 O 4.413223 4.687576 24.570705 ( 0.0000, 0.0000, 0.0000) 28 O 1.973542 4.686362 24.567939 ( 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 3.196671 6.216644 20.180056 ( 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 -0.003330 6.215224 23.320856 ( 0.0000, 0.0000, 0.0000) 38 O 3.195917 6.216526 22.628977 ( 0.0000, 0.0000, 0.0000) 39 O 1.243400 7.779295 21.411609 ( 0.0000, 0.0000, 0.0000) 40 O 5.149390 7.779897 21.410984 ( 0.0000, 0.0000, 0.0000) 41 O -0.003487 6.214871 25.712381 ( 0.0000, 0.0000, 0.0000) 42 O 4.413157 7.740960 24.576678 ( 0.0000, 0.0000, 0.0000) 43 O 1.975202 7.744095 24.573968 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001001 0.004216 21.474555 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196841 1.551624 21.458787 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194071 -0.003800 24.881554 ( 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 -0.001123 3.100330 21.473395 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196065 4.653399 21.446632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193560 3.107526 24.879611 ( 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 -0.001452 6.216023 21.440164 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196482 7.779927 21.447628 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193565 6.213745 24.934908 ( 0.0000, 0.0000, 0.0000) 68 O 3.181418 6.201674 26.608055 ( 0.0000, 0.0000, 0.0000) 69 O 3.189272 3.163178 26.556039 ( 0.0000, 0.0000, 0.0000) 70 O 3.198938 -0.049561 26.558364 ( 0.0000, 0.0000, 0.0000) 71 O 1.974091 1.551653 24.633983 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003401 7.776544 24.591051 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003614 4.653136 24.589651 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003693 1.552541 24.626007 ( 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 04:18:59 -2.66 +inf -522.836275 3 1 -0.5053 iter: 2 04:20:01 -2.44 -2.59 -537.331455 3 1 -0.3995 iter: 3 04:21:02 -2.57 -1.50 -522.695016 3 1 -0.9009 iter: 4 04:22:03 -3.40 -3.05 -522.714405 2 1 -1.0379 iter: 5 04:23:03 -3.82 -3.00 -522.709765 3 1 -1.0440 iter: 6 04:24:04 -4.30 -3.15 -522.712254 3 1 -1.0424 iter: 7 04:25:05 -4.23 -3.12 -522.731429 2 1 -0.9092 iter: 8 04:26:05 -4.75 -3.05 -522.709529 2 1 -0.9046 iter: 9 04:27:06 -5.07 -3.65 -522.711428 2 1 -0.9137 iter: 10 04:28:07 -5.13 -3.64 -522.709690 2 1 -0.9270 iter: 11 04:29:07 -5.33 -3.62 -522.710158 2 1 -0.9283 iter: 12 04:30:08 -5.30 -3.85 -522.712257 3 1 -0.9202 iter: 13 04:31:08 -5.34 -3.58 -522.707427 3 1 -0.9158 iter: 14 04:32:09 -5.64 -3.95 -522.711682 2 1 -0.8942 iter: 15 04:33:10 -6.21 -3.75 -522.709689 2 1 -0.8950 iter: 16 04:34:11 -6.39 -4.07 -522.709910 2 1 -0.8986 iter: 17 04:35:12 -6.70 -4.16 -522.708953 2 1 -0.9089 iter: 18 04:36:12 -6.45 -4.08 -522.709501 2 1 -0.9084 iter: 19 04:37:12 -6.48 -4.34 -522.710084 2 1 -0.9073 iter: 20 04:38:13 -6.80 -4.30 -522.709593 2 1 -0.9077 iter: 21 04:39:14 -7.25 -4.43 -522.710120 2 1 -0.9091 iter: 22 04:40:15 -7.19 -4.44 -522.709200 2 1 -0.9175 iter: 23 04:41:15 -7.23 -4.17 -522.709838 2 1 -0.9174 iter: 24 04:42:16 -7.55 -4.53 -522.709701 2 1 -0.9176 Converged after 24 iterations. Dipole moment: (-56.660583, -45.251262, -0.515805) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.907522) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002283) 1 O ( 0.000000, 0.000000, -0.022379) 2 O ( 0.000000, 0.000000, 0.008831) 3 O ( 0.000000, 0.000000, 0.008829) 4 O ( 0.000000, 0.000000, 0.003353) 5 O ( 0.000000, 0.000000, -0.002184) 6 O ( 0.000000, 0.000000, 0.000784) 7 O ( 0.000000, 0.000000, 0.000789) 8 O ( 0.000000, 0.000000, 0.006881) 9 O ( 0.000000, 0.000000, 0.002410) 10 O ( 0.000000, 0.000000, -0.001508) 11 O ( 0.000000, 0.000000, -0.001528) 12 O ( 0.000000, 0.000000, 0.115543) 13 O ( 0.000000, 0.000000, 0.001335) 14 O ( 0.000000, 0.000000, 0.002218) 15 O ( 0.000000, 0.000000, -0.022362) 16 O ( 0.000000, 0.000000, 0.007879) 17 O ( 0.000000, 0.000000, 0.007874) 18 O ( 0.000000, 0.000000, 0.003111) 19 O ( 0.000000, 0.000000, -0.002195) 20 O ( 0.000000, 0.000000, 0.000785) 21 O ( 0.000000, 0.000000, 0.000791) 22 O ( 0.000000, 0.000000, 0.006577) 23 O ( 0.000000, 0.000000, 0.002431) 24 O ( 0.000000, 0.000000, -0.000878) 25 O ( 0.000000, 0.000000, -0.000894) 26 O ( 0.000000, 0.000000, 0.112295) 27 O ( 0.000000, 0.000000, 0.000395) 28 O ( 0.000000, 0.000000, 0.000354) 29 O ( 0.000000, 0.000000, 0.001873) 30 O ( 0.000000, 0.000000, -0.022369) 31 O ( 0.000000, 0.000000, 0.007953) 32 O ( 0.000000, 0.000000, 0.007951) 33 O ( 0.000000, 0.000000, 0.001428) 34 O ( 0.000000, 0.000000, -0.001944) 35 O ( 0.000000, 0.000000, 0.000777) 36 O ( 0.000000, 0.000000, 0.000785) 37 O ( 0.000000, 0.000000, 0.000681) 38 O ( 0.000000, 0.000000, 0.005876) 39 O ( 0.000000, 0.000000, -0.000909) 40 O ( 0.000000, 0.000000, -0.000920) 41 O ( 0.000000, 0.000000, 0.060581) 42 O ( 0.000000, 0.000000, 0.000412) 43 O ( 0.000000, 0.000000, 0.000354) 44 O ( 0.000000, 0.000000, -0.134222) 45 O ( 0.000000, 0.000000, -0.133771) 46 O ( 0.000000, 0.000000, -0.128369) 47 Ru ( 0.000000, 0.000000, 0.140054) 48 Ru ( 0.000000, 0.000000, -0.559877) 49 Ru ( 0.000000, 0.000000, 0.069037) 50 Ru ( 0.000000, 0.000000, -0.030186) 51 Ru ( 0.000000, 0.000000, -0.017283) 52 Ru ( 0.000000, 0.000000, 0.012963) 53 Ru ( 0.000000, 0.000000, 0.004628) 54 Ru ( 0.000000, 0.000000, 0.137301) 55 Ru ( 0.000000, 0.000000, -0.518807) 56 Ru ( 0.000000, 0.000000, 0.068720) 57 Ru ( 0.000000, 0.000000, -0.025358) 58 Ru ( 0.000000, 0.000000, -0.016897) 59 Ru ( 0.000000, 0.000000, 0.027096) 60 Ru ( 0.000000, 0.000000, 0.003654) 61 Ru ( 0.000000, 0.000000, 0.108527) 62 Ru ( 0.000000, 0.000000, -0.522525) 63 Ru ( 0.000000, 0.000000, 0.059657) 64 Ru ( 0.000000, 0.000000, -0.025698) 65 Ru ( 0.000000, 0.000000, -0.019374) 66 Ru ( 0.000000, 0.000000, 0.029831) 67 Ru ( 0.000000, 0.000000, 0.012717) 68 O ( 0.000000, 0.000000, 0.009719) 69 O ( 0.000000, 0.000000, 0.004745) 70 O ( 0.000000, 0.000000, 0.005122) 71 O ( 0.000000, 0.000000, 0.001310) 72 Ni ( 0.000000, 0.000000, 0.096405) 73 Ni ( 0.000000, 0.000000, 0.092731) 74 Ni ( 0.000000, 0.000000, 0.109843) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +368.189439 Potential: -529.583671 External: +0.000000 XC: -385.306274 Entropy (-ST): -1.800053 Local: +24.890832 -------------------------- Free energy: -523.609727 Extrapolated: -522.709701 Dipole-layer corrected work functions: 5.656600, 7.221509 eV Spin contamination: 1.647893 electrons Fermi level: -6.43905 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.52745 0.23588 -6.54830 0.24962 0 344 -6.46951 0.19186 -6.49015 0.20834 0 345 -6.42407 0.15420 -6.48086 0.20100 0 346 -6.37361 0.11399 -6.46541 0.18851 1 343 -6.44068 0.16802 -6.49558 0.21256 1 344 -6.40629 0.13960 -6.45948 0.18363 1 345 -6.36735 0.10935 -6.45236 0.17773 1 346 -6.34672 0.09476 -6.35814 0.10269 No gap Forces in eV/Ang: 0 O -0.00017 0.00431 -0.39796 1 O -0.00002 -0.01569 0.40130 2 O -0.47835 -0.00022 -0.67234 3 O 0.47843 -0.00017 -0.67226 4 O -0.00090 -0.00759 -0.03028 5 O -0.00126 0.03073 0.62788 6 O -0.02071 0.00005 -0.08549 7 O 0.02056 -0.00037 -0.08701 8 O -0.00829 0.08465 -0.00575 9 O -0.00049 -0.00530 -0.03121 10 O -0.00807 -0.00186 0.10125 11 O 0.00645 -0.00174 0.09949 12 O 0.03852 -0.11520 -0.41247 13 O -0.01935 -0.00333 -0.19862 14 O -0.00023 -0.00638 -0.39792 15 O 0.00038 0.01772 0.39967 16 O -0.47234 -0.00230 -0.66925 17 O 0.47242 -0.00225 -0.66916 18 O -0.00046 0.01017 -0.03047 19 O -0.00131 -0.04598 0.62741 20 O -0.04651 0.00272 -0.05193 21 O 0.04596 0.00262 -0.05407 22 O -0.00508 -0.06904 -0.01230 23 O 0.00431 0.00860 -0.03378 24 O -0.02990 0.01783 0.04846 25 O 0.03074 0.01788 0.05463 26 O 0.04216 0.10813 -0.40686 27 O -0.07869 -0.11340 0.03397 28 O 0.07515 -0.11259 0.03188 29 O 0.00003 -0.00071 -0.39589 30 O 0.00064 -0.00118 0.39402 31 O -0.47285 0.00248 -0.66949 32 O 0.47284 0.00239 -0.66943 33 O -0.00149 0.00023 -0.01380 34 O -0.00269 -0.00343 0.47556 35 O -0.04377 -0.00573 -0.05518 36 O 0.04362 -0.00523 -0.05650 37 O 0.00496 0.00968 0.07070 38 O 0.00178 0.00075 0.00386 39 O -0.02741 -0.01900 0.04495 40 O 0.02905 -0.01910 0.04994 41 O 0.00380 0.00657 0.12356 42 O -0.07520 0.11235 0.01656 43 O 0.06923 0.11253 0.02826 44 O 0.00005 0.00619 1.48673 45 O 0.00006 -0.00631 1.48640 46 O 0.00006 0.00077 1.48940 47 Ru 0.00001 0.00030 1.66419 48 Ru -0.00022 0.00080 -2.44014 49 Ru -0.00021 0.04099 0.42059 50 Ru 0.00059 -0.00010 -0.21486 51 Ru -0.00133 -0.08393 -0.23443 52 Ru -0.00168 0.00026 -0.04243 53 Ru -0.00510 -0.19443 0.00254 54 Ru 0.00003 -0.00034 1.66389 55 Ru -0.00053 0.00650 -2.40605 56 Ru -0.00116 -0.05037 0.43087 57 Ru 0.00086 -0.04975 -0.27238 58 Ru -0.00118 0.08702 -0.22751 59 Ru -0.00164 -0.00164 -0.01494 60 Ru -0.00537 0.20138 0.00063 61 Ru 0.00001 -0.00001 1.66008 62 Ru -0.00017 -0.00737 -2.40977 63 Ru -0.00188 0.00240 0.47355 64 Ru 0.00053 0.05402 -0.27163 65 Ru -0.00195 -0.00178 0.14689 66 Ru -0.00134 0.00458 -0.01422 67 Ru 0.00058 0.00680 -0.05760 68 O 0.00156 0.00572 -0.01909 69 O -0.00424 -0.01850 0.10483 70 O -0.00126 0.01877 0.10325 71 O 0.00863 -0.01087 -0.20205 72 Ni -0.00027 -0.27569 -0.00788 73 Ni 0.00073 0.29062 -0.00648 74 Ni -0.00296 -0.00030 0.09628 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O O Ru Ni O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197130 0.002697 20.162335 ( 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 -0.002066 -0.000088 23.367546 ( 0.0000, 0.0000, 0.0000) 9 O 3.196486 -0.002052 22.706819 ( 0.0000, 0.0000, 0.0000) 10 O 1.249088 1.550973 21.425664 ( 0.0000, 0.0000, 0.0000) 11 O 5.144396 1.551099 21.425409 ( 0.0000, 0.0000, 0.0000) 12 O -0.005507 -0.011829 25.761611 ( 0.0000, 0.0000, 0.0000) 13 O 4.415009 1.553434 24.613327 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196793 3.103085 20.164122 ( 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 -0.001560 3.103683 23.366904 ( 0.0000, 0.0000, 0.0000) 23 O 3.195291 3.107839 22.702132 ( 0.0000, 0.0000, 0.0000) 24 O 1.240624 4.654232 21.413495 ( 0.0000, 0.0000, 0.0000) 25 O 5.151640 4.653430 21.413308 ( 0.0000, 0.0000, 0.0000) 26 O -0.005564 3.118888 25.760610 ( 0.0000, 0.0000, 0.0000) 27 O 4.409831 4.678780 24.572559 ( 0.0000, 0.0000, 0.0000) 28 O 1.976846 4.677549 24.569608 ( 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 3.196522 6.216659 20.179669 ( 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 -0.002969 6.215848 23.330019 ( 0.0000, 0.0000, 0.0000) 38 O 3.196033 6.216605 22.627793 ( 0.0000, 0.0000, 0.0000) 39 O 1.241031 7.777789 21.414409 ( 0.0000, 0.0000, 0.0000) 40 O 5.151746 7.778390 21.414084 ( 0.0000, 0.0000, 0.0000) 41 O -0.003209 6.215340 25.719511 ( 0.0000, 0.0000, 0.0000) 42 O 4.409830 7.749894 24.577486 ( 0.0000, 0.0000, 0.0000) 43 O 1.978214 7.753160 24.575359 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001109 0.000783 21.468927 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196715 1.551640 21.455832 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193794 -0.007142 24.888628 ( 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 -0.001233 3.103850 21.468160 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195928 4.652789 21.445953 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193357 3.111694 24.886487 ( 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 -0.001607 6.215979 21.446553 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196364 7.780788 21.446934 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193690 6.214178 24.932325 ( 0.0000, 0.0000, 0.0000) 68 O 3.181565 6.202160 26.606980 ( 0.0000, 0.0000, 0.0000) 69 O 3.188831 3.164257 26.565026 ( 0.0000, 0.0000, 0.0000) 70 O 3.198805 -0.050400 26.567299 ( 0.0000, 0.0000, 0.0000) 71 O 1.971756 1.550915 24.615321 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003343 7.771930 24.595310 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003514 4.658876 24.594050 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003917 1.552489 24.602739 ( 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 04:44:32 -1.98 +inf -523.777074 3 1 +0.2442 iter: 2 04:45:33 -1.46 -2.11 -624.260358 35 1 -0.4419 iter: 3 04:46:34 -1.60 -1.21 -524.092274 36 1 -0.2316 iter: 4 04:47:35 -2.40 -2.04 -523.644093 3 1 -0.8463 iter: 5 04:48:35 -3.04 -2.11 -522.907081 4 1 -1.1312 iter: 6 04:49:36 -3.44 -2.44 -522.795764 3 1 -1.2092 iter: 7 04:50:36 -3.49 -2.69 -522.746390 3 1 -1.1026 iter: 8 04:51:37 -4.04 -3.15 -522.757234 3 1 -1.0192 iter: 9 04:52:38 -4.44 -3.18 -522.752762 3 1 -0.9693 iter: 10 04:53:39 -4.39 -3.19 -522.756035 3 1 -1.0804 iter: 11 04:54:40 -4.42 -2.91 -522.755581 2 1 -0.9915 iter: 12 04:55:41 -4.54 -3.17 -522.757634 2 1 -1.1073 iter: 13 04:56:41 -4.42 -2.85 -522.759401 3 1 -1.0164 iter: 14 04:57:42 -4.52 -3.21 -522.748766 3 1 -0.9584 iter: 15 04:58:43 -4.99 -3.37 -522.745436 2 1 -0.9597 iter: 16 04:59:44 -5.16 -3.71 -522.743821 2 1 -0.9682 iter: 17 05:00:44 -5.59 -3.82 -522.741140 2 1 -1.0058 iter: 18 05:01:45 -5.95 -3.46 -522.742928 2 1 -1.0045 iter: 19 05:02:45 -6.36 -3.75 -522.742430 2 1 -1.0041 iter: 20 05:03:46 -6.23 -3.74 -522.743317 2 1 -0.9924 iter: 21 05:04:46 -6.21 -4.05 -522.743866 2 1 -0.9898 iter: 22 05:05:47 -6.54 -4.12 -522.742804 2 1 -0.9926 iter: 23 05:06:48 -6.99 -4.07 -522.743375 2 1 -0.9929 iter: 24 05:07:49 -6.82 -4.17 -522.744250 2 1 -0.9837 iter: 25 05:08:49 -6.81 -3.96 -522.743393 2 1 -0.9869 iter: 26 05:09:50 -7.15 -4.35 -522.744062 2 1 -0.9858 iter: 27 05:10:51 -6.77 -4.24 -522.743930 2 1 -0.9891 iter: 28 05:11:52 -6.68 -4.37 -522.743006 2 1 -0.9959 iter: 29 05:12:53 -7.04 -4.28 -522.743758 2 1 -0.9966 iter: 30 05:13:53 -7.18 -4.69 -522.743829 2 1 -0.9940 iter: 31 05:14:54 -7.23 -4.51 -522.743861 2 1 -0.9949 iter: 32 05:15:55 -7.49 -4.76 -522.744148 2 1 -0.9923 Converged after 32 iterations. Dipole moment: (-56.865094, -42.932050, -0.512739) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.988130) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002631) 1 O ( 0.000000, 0.000000, -0.022198) 2 O ( 0.000000, 0.000000, 0.009592) 3 O ( 0.000000, 0.000000, 0.009589) 4 O ( 0.000000, 0.000000, 0.003122) 5 O ( 0.000000, 0.000000, -0.002407) 6 O ( 0.000000, 0.000000, 0.000814) 7 O ( 0.000000, 0.000000, 0.000822) 8 O ( 0.000000, 0.000000, 0.007026) 9 O ( 0.000000, 0.000000, 0.003125) 10 O ( 0.000000, 0.000000, -0.001202) 11 O ( 0.000000, 0.000000, -0.001209) 12 O ( 0.000000, 0.000000, 0.088720) 13 O ( 0.000000, 0.000000, 0.001113) 14 O ( 0.000000, 0.000000, 0.002564) 15 O ( 0.000000, 0.000000, -0.022185) 16 O ( 0.000000, 0.000000, 0.008762) 17 O ( 0.000000, 0.000000, 0.008757) 18 O ( 0.000000, 0.000000, 0.002871) 19 O ( 0.000000, 0.000000, -0.002411) 20 O ( 0.000000, 0.000000, 0.000841) 21 O ( 0.000000, 0.000000, 0.000848) 22 O ( 0.000000, 0.000000, 0.006866) 23 O ( 0.000000, 0.000000, 0.003127) 24 O ( 0.000000, 0.000000, -0.000876) 25 O ( 0.000000, 0.000000, -0.000887) 26 O ( 0.000000, 0.000000, 0.087237) 27 O ( 0.000000, 0.000000, 0.000584) 28 O ( 0.000000, 0.000000, 0.000560) 29 O ( 0.000000, 0.000000, 0.002202) 30 O ( 0.000000, 0.000000, -0.022121) 31 O ( 0.000000, 0.000000, 0.008825) 32 O ( 0.000000, 0.000000, 0.008823) 33 O ( 0.000000, 0.000000, 0.001266) 34 O ( 0.000000, 0.000000, -0.002197) 35 O ( 0.000000, 0.000000, 0.000830) 36 O ( 0.000000, 0.000000, 0.000838) 37 O ( 0.000000, 0.000000, 0.003963) 38 O ( 0.000000, 0.000000, 0.006652) 39 O ( 0.000000, 0.000000, -0.000889) 40 O ( 0.000000, 0.000000, -0.000896) 41 O ( 0.000000, 0.000000, 0.064500) 42 O ( 0.000000, 0.000000, 0.000589) 43 O ( 0.000000, 0.000000, 0.000553) 44 O ( 0.000000, 0.000000, -0.133754) 45 O ( 0.000000, 0.000000, -0.133338) 46 O ( 0.000000, 0.000000, -0.128422) 47 Ru ( 0.000000, 0.000000, 0.151055) 48 Ru ( 0.000000, 0.000000, -0.558662) 49 Ru ( 0.000000, 0.000000, 0.069342) 50 Ru ( 0.000000, 0.000000, -0.032551) 51 Ru ( 0.000000, 0.000000, -0.009885) 52 Ru ( 0.000000, 0.000000, 0.011292) 53 Ru ( 0.000000, 0.000000, 0.000780) 54 Ru ( 0.000000, 0.000000, 0.148686) 55 Ru ( 0.000000, 0.000000, -0.520833) 56 Ru ( 0.000000, 0.000000, 0.069270) 57 Ru ( 0.000000, 0.000000, -0.028724) 58 Ru ( 0.000000, 0.000000, -0.009421) 59 Ru ( 0.000000, 0.000000, 0.029040) 60 Ru ( 0.000000, 0.000000, 0.000207) 61 Ru ( 0.000000, 0.000000, 0.123630) 62 Ru ( 0.000000, 0.000000, -0.524078) 63 Ru ( 0.000000, 0.000000, 0.061899) 64 Ru ( 0.000000, 0.000000, -0.028954) 65 Ru ( 0.000000, 0.000000, -0.011468) 66 Ru ( 0.000000, 0.000000, 0.031935) 67 Ru ( 0.000000, 0.000000, 0.008742) 68 O ( 0.000000, 0.000000, 0.007186) 69 O ( 0.000000, 0.000000, 0.002169) 70 O ( 0.000000, 0.000000, 0.002345) 71 O ( 0.000000, 0.000000, 0.001100) 72 Ni ( 0.000000, 0.000000, 0.077879) 73 Ni ( 0.000000, 0.000000, 0.075722) 74 Ni ( 0.000000, 0.000000, 0.077643) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +367.825063 Potential: -529.201538 External: +0.000000 XC: -385.349530 Entropy (-ST): -1.795232 Local: +24.879474 -------------------------- Free energy: -523.641764 Extrapolated: -522.744148 Dipole-layer corrected work functions: 5.655484, 7.211091 eV Spin contamination: 1.545241 electrons Fermi level: -6.43329 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51994 0.23467 -6.55078 0.25468 0 344 -6.46402 0.19208 -6.48666 0.21012 0 345 -6.41357 0.15029 -6.47586 0.20162 0 346 -6.36325 0.11057 -6.46298 0.19123 1 343 -6.43790 0.17051 -6.48935 0.21220 1 344 -6.39347 0.13392 -6.45282 0.18289 1 345 -6.36368 0.11089 -6.44758 0.17855 1 346 -6.34094 0.09475 -6.35797 0.10671 No gap Forces in eV/Ang: 0 O -0.00016 0.00406 -0.39397 1 O -0.00000 -0.01534 0.40011 2 O -0.47567 -0.00022 -0.67150 3 O 0.47574 -0.00017 -0.67141 4 O 0.00003 -0.00972 0.00448 5 O -0.00144 0.02349 0.62094 6 O -0.01971 0.00014 -0.08460 7 O 0.01946 -0.00028 -0.08616 8 O -0.01394 -0.01314 -0.20101 9 O -0.00221 0.00808 -0.05029 10 O -0.04056 -0.00407 0.00346 11 O 0.04016 -0.00374 0.00534 12 O 0.00639 0.05789 -0.16305 13 O -0.11622 0.00411 -0.07109 14 O -0.00022 -0.00640 -0.39385 15 O 0.00035 0.01737 0.39843 16 O -0.47029 -0.00220 -0.66822 17 O 0.47039 -0.00214 -0.66811 18 O 0.00023 0.01537 0.00010 19 O -0.00154 -0.03928 0.62147 20 O -0.04556 0.00397 -0.05192 21 O 0.04496 0.00374 -0.05427 22 O -0.00880 0.01187 -0.20544 23 O 0.00407 -0.01072 -0.05911 24 O 0.03615 0.02075 0.01251 25 O -0.03072 0.02460 0.02164 26 O 0.00796 -0.06927 -0.16097 27 O -0.03000 -0.00290 0.00809 28 O 0.04350 -0.00563 0.00923 29 O 0.00001 -0.00069 -0.39217 30 O 0.00070 -0.00122 0.39101 31 O -0.47073 0.00237 -0.66849 32 O 0.47074 0.00227 -0.66840 33 O -0.00146 0.00020 -0.02091 34 O -0.00326 -0.00391 0.51549 35 O -0.04281 -0.00690 -0.05506 36 O 0.04257 -0.00630 -0.05666 37 O 0.00253 0.00107 0.04732 38 O 0.00022 -0.00012 0.05633 39 O 0.03797 -0.02210 0.00800 40 O -0.03233 -0.02452 0.01471 41 O 0.00240 0.00438 0.15207 42 O -0.03221 -0.01774 -0.00446 43 O 0.03108 -0.01830 0.00239 44 O 0.00004 0.00543 1.48783 45 O 0.00006 -0.00550 1.48734 46 O 0.00006 0.00070 1.48886 47 Ru 0.00001 0.00044 1.66085 48 Ru -0.00021 0.00083 -2.43734 49 Ru -0.00023 0.04111 0.40076 50 Ru 0.00057 0.00084 -0.23462 51 Ru -0.00068 0.04209 -0.05736 52 Ru -0.00027 0.00088 0.05982 53 Ru -0.00803 0.00805 0.03014 54 Ru 0.00003 -0.00051 1.66049 55 Ru -0.00056 0.00624 -2.40251 56 Ru -0.00107 -0.05028 0.41157 57 Ru 0.00106 -0.02926 -0.26735 58 Ru -0.00084 -0.04013 -0.05379 59 Ru 0.00008 -0.00334 0.00311 60 Ru -0.00778 -0.01369 0.03462 61 Ru 0.00000 0.00000 1.65533 62 Ru -0.00023 -0.00715 -2.40622 63 Ru -0.00222 0.00261 0.47271 64 Ru 0.00075 0.03285 -0.26717 65 Ru 0.00025 -0.00023 0.09110 66 Ru 0.00015 0.00507 0.00517 67 Ru -0.00300 0.00337 -0.02373 68 O 0.00115 0.00564 -0.06712 69 O -0.01124 -0.05687 -0.01772 70 O 0.00215 0.05641 -0.00035 71 O 0.11732 -0.00350 -0.09735 72 Ni -0.00067 -0.15799 -0.17581 73 Ni 0.00118 0.16571 -0.17367 74 Ni 0.00145 0.00253 0.15839 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O O Ru Ni O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197119 0.002479 20.162063 ( 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 -0.002351 0.000383 23.365019 ( 0.0000, 0.0000, 0.0000) 9 O 3.196457 -0.002106 22.705598 ( 0.0000, 0.0000, 0.0000) 10 O 1.248544 1.550895 21.426952 ( 0.0000, 0.0000, 0.0000) 11 O 5.144889 1.551024 21.426712 ( 0.0000, 0.0000, 0.0000) 12 O -0.005235 -0.013510 25.754379 ( 0.0000, 0.0000, 0.0000) 13 O 4.413389 1.553466 24.609318 ( 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 3.196791 3.103419 20.163786 ( 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 -0.001733 3.103427 23.364290 ( 0.0000, 0.0000, 0.0000) 23 O 3.195407 3.107890 22.700758 ( 0.0000, 0.0000, 0.0000) 24 O 1.240752 4.654743 21.414227 ( 0.0000, 0.0000, 0.0000) 25 O 5.151588 4.653998 21.414236 ( 0.0000, 0.0000, 0.0000) 26 O -0.005213 3.120318 25.753513 ( 0.0000, 0.0000, 0.0000) 27 O 4.408661 4.677155 24.573054 ( 0.0000, 0.0000, 0.0000) 28 O 1.978221 4.675863 24.570093 ( 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 3.196478 6.216665 20.179252 ( 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 -0.002870 6.215972 23.332031 ( 0.0000, 0.0000, 0.0000) 38 O 3.196055 6.216615 22.628499 ( 0.0000, 0.0000, 0.0000) 39 O 1.241215 7.777238 21.415032 ( 0.0000, 0.0000, 0.0000) 40 O 5.151651 7.777801 21.414859 ( 0.0000, 0.0000, 0.0000) 41 O -0.003130 6.215480 25.723037 ( 0.0000, 0.0000, 0.0000) 42 O 4.408626 7.751222 24.577622 ( 0.0000, 0.0000, 0.0000) 43 O 1.979346 7.754501 24.575683 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001135 0.000467 21.466033 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196692 1.551651 21.456130 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193624 -0.008796 24.889695 ( 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 -0.001261 3.104217 21.465396 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195908 4.652660 21.445873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193200 3.113396 24.887576 ( 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 -0.001626 6.215963 21.449304 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196347 7.780986 21.446886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193664 6.214302 24.931471 ( 0.0000, 0.0000, 0.0000) 68 O 3.181605 6.202320 26.605762 ( 0.0000, 0.0000, 0.0000) 69 O 3.188586 3.163493 26.566326 ( 0.0000, 0.0000, 0.0000) 70 O 3.198821 -0.049628 26.568864 ( 0.0000, 0.0000, 0.0000) 71 O 1.973193 1.550725 24.610798 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003345 7.767579 24.593147 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003481 4.663533 24.591939 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003934 1.552511 24.603269 ( 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 05:18:12 -3.05 +inf -523.176116 3 1 -1.3156 iter: 2 05:19:13 -1.77 -2.23 -582.389154 35 1 +0.4765 iter: 3 05:20:14 -2.09 -1.28 -525.581608 36 1 +0.3370 iter: 4 05:21:15 -2.67 -1.90 -523.863271 4 1 +0.5677 iter: 5 05:22:16 -3.10 -2.12 -524.142735 3 1 +1.2439 iter: 6 05:23:16 -3.16 -2.05 -523.681606 3 1 +1.5547 iter: 7 05:24:17 -2.67 -2.13 -523.994933 3 1 -0.0246 iter: 8 05:25:18 -2.59 -1.98 -523.088675 3 1 -0.0135 iter: 9 05:26:19 -3.33 -2.43 -522.764127 3 1 -0.6567 iter: 10 05:27:20 -3.39 -2.68 -522.812357 3 1 -0.9906 iter: 11 05:28:21 -3.46 -2.71 -522.816059 3 1 -0.9117 iter: 12 05:29:22 -3.73 -2.71 -522.845771 3 1 -1.1608 iter: 13 05:30:23 -4.02 -2.55 -522.766527 3 1 -1.1776 iter: 14 05:31:24 -4.02 -3.12 -522.759502 3 1 -1.1267 iter: 15 05:32:24 -4.76 -3.23 -522.750867 3 1 -1.1076 iter: 16 05:33:25 -5.34 -3.27 -522.752648 3 1 -1.0799 iter: 17 05:34:26 -5.23 -3.56 -522.755657 3 1 -1.0441 iter: 18 05:35:26 -5.29 -3.57 -522.751254 2 1 -1.0801 iter: 19 05:36:27 -5.32 -3.25 -522.752732 3 1 -1.0491 iter: 20 05:37:28 -5.65 -3.86 -522.750586 2 1 -1.0375 iter: 21 05:38:29 -5.91 -4.00 -522.752602 3 1 -1.0281 iter: 22 05:39:30 -6.29 -3.91 -522.750994 2 1 -1.0212 iter: 23 05:40:31 -6.48 -4.09 -522.751095 2 1 -1.0198 iter: 24 05:41:32 -6.66 -4.21 -522.751316 2 1 -1.0196 iter: 25 05:42:33 -6.66 -4.26 -522.750381 2 1 -1.0312 iter: 26 05:43:33 -6.60 -4.00 -522.750365 2 1 -1.0299 iter: 27 05:44:34 -6.84 -4.46 -522.750967 2 1 -1.0292 iter: 28 05:45:35 -7.22 -4.60 -522.750548 2 1 -1.0309 iter: 29 05:46:36 -7.49 -4.57 -522.750782 2 1 -1.0314 Converged after 29 iterations. Dipole moment: (-56.884355, -42.764082, -0.511163) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.023268) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002665) 1 O ( 0.000000, 0.000000, -0.021839) 2 O ( 0.000000, 0.000000, 0.009660) 3 O ( 0.000000, 0.000000, 0.009658) 4 O ( 0.000000, 0.000000, 0.002963) 5 O ( 0.000000, 0.000000, -0.002427) 6 O ( 0.000000, 0.000000, 0.000819) 7 O ( 0.000000, 0.000000, 0.000827) 8 O ( 0.000000, 0.000000, 0.006803) 9 O ( 0.000000, 0.000000, 0.003508) 10 O ( 0.000000, 0.000000, -0.001055) 11 O ( 0.000000, 0.000000, -0.001058) 12 O ( 0.000000, 0.000000, 0.082187) 13 O ( 0.000000, 0.000000, 0.001116) 14 O ( 0.000000, 0.000000, 0.002601) 15 O ( 0.000000, 0.000000, -0.021829) 16 O ( 0.000000, 0.000000, 0.008902) 17 O ( 0.000000, 0.000000, 0.008897) 18 O ( 0.000000, 0.000000, 0.002709) 19 O ( 0.000000, 0.000000, -0.002428) 20 O ( 0.000000, 0.000000, 0.000853) 21 O ( 0.000000, 0.000000, 0.000859) 22 O ( 0.000000, 0.000000, 0.006700) 23 O ( 0.000000, 0.000000, 0.003501) 24 O ( 0.000000, 0.000000, -0.000800) 25 O ( 0.000000, 0.000000, -0.000809) 26 O ( 0.000000, 0.000000, 0.081255) 27 O ( 0.000000, 0.000000, 0.000730) 28 O ( 0.000000, 0.000000, 0.000713) 29 O ( 0.000000, 0.000000, 0.002273) 30 O ( 0.000000, 0.000000, -0.021734) 31 O ( 0.000000, 0.000000, 0.008960) 32 O ( 0.000000, 0.000000, 0.008958) 33 O ( 0.000000, 0.000000, 0.001170) 34 O ( 0.000000, 0.000000, -0.002243) 35 O ( 0.000000, 0.000000, 0.000841) 36 O ( 0.000000, 0.000000, 0.000848) 37 O ( 0.000000, 0.000000, 0.004564) 38 O ( 0.000000, 0.000000, 0.007061) 39 O ( 0.000000, 0.000000, -0.000804) 40 O ( 0.000000, 0.000000, -0.000810) 41 O ( 0.000000, 0.000000, 0.063421) 42 O ( 0.000000, 0.000000, 0.000739) 43 O ( 0.000000, 0.000000, 0.000710) 44 O ( 0.000000, 0.000000, -0.132380) 45 O ( 0.000000, 0.000000, -0.131978) 46 O ( 0.000000, 0.000000, -0.127332) 47 Ru ( 0.000000, 0.000000, 0.153528) 48 Ru ( 0.000000, 0.000000, -0.554495) 49 Ru ( 0.000000, 0.000000, 0.068670) 50 Ru ( 0.000000, 0.000000, -0.033070) 51 Ru ( 0.000000, 0.000000, -0.006220) 52 Ru ( 0.000000, 0.000000, 0.010634) 53 Ru ( 0.000000, 0.000000, -0.002846) 54 Ru ( 0.000000, 0.000000, 0.151380) 55 Ru ( 0.000000, 0.000000, -0.518327) 56 Ru ( 0.000000, 0.000000, 0.068704) 57 Ru ( 0.000000, 0.000000, -0.029767) 58 Ru ( 0.000000, 0.000000, -0.005758) 59 Ru ( 0.000000, 0.000000, 0.030128) 60 Ru ( 0.000000, 0.000000, -0.003210) 61 Ru ( 0.000000, 0.000000, 0.128550) 62 Ru ( 0.000000, 0.000000, -0.521384) 63 Ru ( 0.000000, 0.000000, 0.062142) 64 Ru ( 0.000000, 0.000000, -0.029941) 65 Ru ( 0.000000, 0.000000, -0.008438) 66 Ru ( 0.000000, 0.000000, 0.033101) 67 Ru ( 0.000000, 0.000000, 0.004480) 68 O ( 0.000000, 0.000000, 0.004856) 69 O ( 0.000000, 0.000000, 0.000320) 70 O ( 0.000000, 0.000000, 0.000390) 71 O ( 0.000000, 0.000000, 0.001103) 72 Ni ( 0.000000, 0.000000, 0.068362) 73 Ni ( 0.000000, 0.000000, 0.066850) 74 Ni ( 0.000000, 0.000000, 0.065434) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +368.263228 Potential: -529.556467 External: +0.000000 XC: -385.431629 Entropy (-ST): -1.795608 Local: +24.871890 -------------------------- Free energy: -523.648586 Extrapolated: -522.750782 Dipole-layer corrected work functions: 5.656590, 7.207416 eV Spin contamination: 1.493336 electrons Fermi level: -6.43200 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51767 0.23399 -6.55397 0.25733 0 344 -6.46208 0.19155 -6.48959 0.21337 0 345 -6.41144 0.14959 -6.47431 0.20140 0 346 -6.36050 0.10949 -6.46183 0.19134 1 343 -6.43662 0.17052 -6.48852 0.21255 1 344 -6.38991 0.13210 -6.45326 0.18431 1 345 -6.36223 0.11077 -6.44606 0.17837 1 346 -6.33876 0.09414 -6.36021 0.10928 No gap Forces in eV/Ang: 0 O -0.00016 0.00316 -0.39231 1 O -0.00001 -0.01509 0.39923 2 O -0.47664 -0.00023 -0.67094 3 O 0.47670 -0.00017 -0.67085 4 O 0.00032 -0.00578 0.01151 5 O -0.00163 0.02145 0.61747 6 O -0.02035 0.00013 -0.08295 7 O 0.02008 -0.00029 -0.08450 8 O -0.01007 -0.02768 -0.19729 9 O -0.00183 0.00168 -0.06601 10 O -0.02760 -0.00386 -0.02474 11 O 0.02473 -0.00378 -0.02418 12 O 0.02049 0.02904 -0.09398 13 O -0.08730 0.00358 -0.03245 14 O -0.00021 -0.00557 -0.39220 15 O 0.00035 0.01716 0.39750 16 O -0.47169 -0.00231 -0.66752 17 O 0.47179 -0.00225 -0.66741 18 O 0.00055 0.01181 0.00747 19 O -0.00176 -0.03723 0.61814 20 O -0.04621 0.00407 -0.05222 21 O 0.04561 0.00378 -0.05472 22 O -0.00551 0.02920 -0.19675 23 O 0.00395 -0.00551 -0.08091 24 O 0.03366 0.01916 0.00953 25 O -0.02829 0.02314 0.01665 26 O 0.02283 -0.04252 -0.09156 27 O -0.01126 0.01789 0.00386 28 O 0.02926 0.01248 0.00072 29 O -0.00001 -0.00064 -0.39217 30 O 0.00072 -0.00125 0.38893 31 O -0.47211 0.00248 -0.66780 32 O 0.47212 0.00237 -0.66772 33 O -0.00166 0.00000 -0.02032 34 O -0.00351 -0.00412 0.52755 35 O -0.04353 -0.00691 -0.05527 36 O 0.04327 -0.00624 -0.05702 37 O 0.00159 0.00022 0.06744 38 O -0.00031 -0.00069 0.06452 39 O 0.03366 -0.02068 0.00543 40 O -0.02920 -0.02367 0.00995 41 O 0.00260 0.00191 0.11035 42 O -0.02149 -0.03259 -0.00728 43 O 0.02312 -0.03000 -0.00605 44 O 0.00004 0.00497 1.48694 45 O 0.00006 -0.00504 1.48641 46 O 0.00006 0.00068 1.48755 47 Ru 0.00001 0.00026 1.66362 48 Ru -0.00019 0.00084 -2.44089 49 Ru -0.00019 0.04091 0.39790 50 Ru 0.00057 0.00106 -0.24548 51 Ru 0.00000 0.04750 -0.00207 52 Ru 0.00014 0.00070 0.05477 53 Ru -0.00503 0.08282 0.03982 54 Ru 0.00003 -0.00034 1.66322 55 Ru -0.00057 0.00610 -2.40652 56 Ru -0.00104 -0.05001 0.40826 57 Ru 0.00109 -0.02049 -0.27026 58 Ru -0.00016 -0.04860 -0.00066 59 Ru 0.00109 0.00913 0.00116 60 Ru -0.00334 -0.09234 0.03471 61 Ru -0.00000 0.00001 1.65878 62 Ru -0.00024 -0.00704 -2.41018 63 Ru -0.00228 0.00271 0.47065 64 Ru 0.00077 0.02386 -0.27017 65 Ru 0.00168 0.00035 0.02772 66 Ru 0.00114 -0.00818 0.00327 67 Ru -0.00033 -0.00088 -0.04544 68 O 0.00081 0.00536 -0.03343 69 O -0.01121 -0.07628 -0.01566 70 O 0.00157 0.07502 -0.00904 71 O 0.09238 0.00207 -0.07420 72 Ni -0.00068 -0.04523 -0.16285 73 Ni 0.00165 0.04710 -0.15951 74 Ni 0.00083 0.00239 0.04787 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197102 0.002039 20.161802 ( 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 -0.002989 0.000252 23.357544 ( 0.0000, 0.0000, 0.0000) 9 O 3.196383 -0.002487 22.701580 ( 0.0000, 0.0000, 0.0000) 10 O 1.247462 1.550690 21.428770 ( 0.0000, 0.0000, 0.0000) 11 O 5.145767 1.550821 21.428541 ( 0.0000, 0.0000, 0.0000) 12 O -0.004142 -0.018858 25.739102 ( 0.0000, 0.0000, 0.0000) 13 O 4.409704 1.553572 24.600659 ( 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 3.196800 3.104187 20.163348 ( 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 -0.002083 3.104097 23.356797 ( 0.0000, 0.0000, 0.0000) 23 O 3.195705 3.108198 22.696101 ( 0.0000, 0.0000, 0.0000) 24 O 1.241330 4.656066 21.415835 ( 0.0000, 0.0000, 0.0000) 25 O 5.151225 4.655495 21.416305 ( 0.0000, 0.0000, 0.0000) 26 O -0.003901 3.124939 25.738554 ( 0.0000, 0.0000, 0.0000) 27 O 4.406595 4.674204 24.574034 ( 0.0000, 0.0000, 0.0000) 28 O 1.981060 4.672651 24.570914 ( 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 3.196353 6.216673 20.178182 ( 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 -0.002658 6.216218 23.338124 ( 0.0000, 0.0000, 0.0000) 38 O 3.196088 6.216619 22.630853 ( 0.0000, 0.0000, 0.0000) 39 O 1.241874 7.775806 21.416361 ( 0.0000, 0.0000, 0.0000) 40 O 5.151200 7.776236 21.416520 ( 0.0000, 0.0000, 0.0000) 41 O -0.002920 6.215754 25.730956 ( 0.0000, 0.0000, 0.0000) 42 O 4.406171 7.753502 24.577734 ( 0.0000, 0.0000, 0.0000) 43 O 1.981736 7.756924 24.576077 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001177 0.000731 21.462087 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196651 1.551682 21.457341 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193266 -0.008639 24.893042 ( 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 -0.001312 3.103970 21.461690 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195898 4.652706 21.445707 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192936 3.113173 24.890695 ( 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 -0.001619 6.215953 21.453801 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196345 7.781087 21.446809 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193671 6.214462 24.928678 ( 0.0000, 0.0000, 0.0000) 68 O 3.181698 6.202735 26.603532 ( 0.0000, 0.0000, 0.0000) 69 O 3.187906 3.160718 26.569521 ( 0.0000, 0.0000, 0.0000) 70 O 3.198858 -0.046833 26.572485 ( 0.0000, 0.0000, 0.0000) 71 O 1.976614 1.550465 24.600181 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003351 7.761628 24.587253 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003373 4.670059 24.586226 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003977 1.552571 24.599439 ( 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 05:48:53 -2.54 +inf -523.207173 3 1 -0.3595 iter: 2 05:49:54 -1.87 -2.28 -575.526573 4 1 -0.0788 iter: 3 05:50:55 -1.99 -1.30 -522.862448 4 1 -0.6414 iter: 4 05:51:56 -3.10 -2.57 -522.782754 3 1 -1.0664 iter: 5 05:52:56 -3.41 -2.75 -522.764226 3 1 -1.1559 iter: 6 05:53:57 -3.81 -3.01 -522.772334 3 1 -1.1896 iter: 7 05:54:58 -4.03 -3.04 -522.766630 3 1 -1.0948 iter: 8 05:55:59 -4.72 -3.23 -522.757406 3 1 -1.0989 iter: 9 05:56:59 -5.04 -3.35 -522.763901 2 1 -1.0566 iter: 10 05:58:00 -5.39 -3.49 -522.758870 2 1 -1.0678 iter: 11 05:59:01 -5.42 -3.54 -522.759431 3 1 -1.0541 iter: 12 06:00:02 -5.48 -3.65 -522.757386 2 1 -1.0759 iter: 13 06:01:03 -5.72 -3.58 -522.756054 2 1 -1.0896 iter: 14 06:02:04 -5.47 -3.52 -522.764499 2 1 -1.0348 iter: 15 06:03:04 -5.46 -3.36 -522.757949 2 1 -1.0619 iter: 16 06:04:05 -5.91 -3.63 -522.758554 3 1 -1.0513 iter: 17 06:05:06 -6.41 -4.07 -522.758896 2 1 -1.0503 iter: 18 06:06:06 -6.64 -4.15 -522.757817 2 1 -1.0570 iter: 19 06:07:07 -6.63 -4.16 -522.758965 2 1 -1.0526 iter: 20 06:08:08 -6.85 -4.23 -522.758428 2 1 -1.0535 iter: 21 06:09:09 -7.28 -4.50 -522.758606 2 1 -1.0541 iter: 22 06:10:10 -7.37 -4.51 -522.758054 2 1 -1.0582 iter: 23 06:11:11 -7.16 -4.39 -522.759251 2 1 -1.0510 iter: 24 06:12:12 -6.94 -4.10 -522.758567 2 1 -1.0552 iter: 25 06:13:13 -7.14 -4.60 -522.758734 2 1 -1.0561 iter: 26 06:14:13 -7.44 -4.82 -522.758927 2 1 -1.0553 Converged after 26 iterations. Dipole moment: (-56.990789, -42.523004, -0.509654) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.052820) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002841) 1 O ( 0.000000, 0.000000, -0.022159) 2 O ( 0.000000, 0.000000, 0.010038) 3 O ( 0.000000, 0.000000, 0.010035) 4 O ( 0.000000, 0.000000, 0.002936) 5 O ( 0.000000, 0.000000, -0.002482) 6 O ( 0.000000, 0.000000, 0.000813) 7 O ( 0.000000, 0.000000, 0.000822) 8 O ( 0.000000, 0.000000, 0.006725) 9 O ( 0.000000, 0.000000, 0.003847) 10 O ( 0.000000, 0.000000, -0.000993) 11 O ( 0.000000, 0.000000, -0.000987) 12 O ( 0.000000, 0.000000, 0.079940) 13 O ( 0.000000, 0.000000, 0.001154) 14 O ( 0.000000, 0.000000, 0.002780) 15 O ( 0.000000, 0.000000, -0.022154) 16 O ( 0.000000, 0.000000, 0.009354) 17 O ( 0.000000, 0.000000, 0.009350) 18 O ( 0.000000, 0.000000, 0.002668) 19 O ( 0.000000, 0.000000, -0.002478) 20 O ( 0.000000, 0.000000, 0.000861) 21 O ( 0.000000, 0.000000, 0.000865) 22 O ( 0.000000, 0.000000, 0.006666) 23 O ( 0.000000, 0.000000, 0.003852) 24 O ( 0.000000, 0.000000, -0.000792) 25 O ( 0.000000, 0.000000, -0.000796) 26 O ( 0.000000, 0.000000, 0.079601) 27 O ( 0.000000, 0.000000, 0.000917) 28 O ( 0.000000, 0.000000, 0.000907) 29 O ( 0.000000, 0.000000, 0.002440) 30 O ( 0.000000, 0.000000, -0.022000) 31 O ( 0.000000, 0.000000, 0.009407) 32 O ( 0.000000, 0.000000, 0.009406) 33 O ( 0.000000, 0.000000, 0.001222) 34 O ( 0.000000, 0.000000, -0.002399) 35 O ( 0.000000, 0.000000, 0.000848) 36 O ( 0.000000, 0.000000, 0.000854) 37 O ( 0.000000, 0.000000, 0.005254) 38 O ( 0.000000, 0.000000, 0.007272) 39 O ( 0.000000, 0.000000, -0.000790) 40 O ( 0.000000, 0.000000, -0.000791) 41 O ( 0.000000, 0.000000, 0.065358) 42 O ( 0.000000, 0.000000, 0.000924) 43 O ( 0.000000, 0.000000, 0.000908) 44 O ( 0.000000, 0.000000, -0.133572) 45 O ( 0.000000, 0.000000, -0.133158) 46 O ( 0.000000, 0.000000, -0.128873) 47 Ru ( 0.000000, 0.000000, 0.157184) 48 Ru ( 0.000000, 0.000000, -0.557307) 49 Ru ( 0.000000, 0.000000, 0.069193) 50 Ru ( 0.000000, 0.000000, -0.033980) 51 Ru ( 0.000000, 0.000000, -0.003375) 52 Ru ( 0.000000, 0.000000, 0.010369) 53 Ru ( 0.000000, 0.000000, -0.005587) 54 Ru ( 0.000000, 0.000000, 0.155241) 55 Ru ( 0.000000, 0.000000, -0.522855) 56 Ru ( 0.000000, 0.000000, 0.069258) 57 Ru ( 0.000000, 0.000000, -0.031007) 58 Ru ( 0.000000, 0.000000, -0.002937) 59 Ru ( 0.000000, 0.000000, 0.030697) 60 Ru ( 0.000000, 0.000000, -0.005775) 61 Ru ( 0.000000, 0.000000, 0.134602) 62 Ru ( 0.000000, 0.000000, -0.525857) 63 Ru ( 0.000000, 0.000000, 0.063377) 64 Ru ( 0.000000, 0.000000, -0.031130) 65 Ru ( 0.000000, 0.000000, -0.007061) 66 Ru ( 0.000000, 0.000000, 0.033598) 67 Ru ( 0.000000, 0.000000, 0.000077) 68 O ( 0.000000, 0.000000, 0.002457) 69 O ( 0.000000, 0.000000, -0.001123) 70 O ( 0.000000, 0.000000, -0.001153) 71 O ( 0.000000, 0.000000, 0.001142) 72 Ni ( 0.000000, 0.000000, 0.060577) 73 Ni ( 0.000000, 0.000000, 0.059584) 74 Ni ( 0.000000, 0.000000, 0.057695) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +369.435840 Potential: -530.523852 External: +0.000000 XC: -385.644558 Entropy (-ST): -1.793303 Local: +24.870294 -------------------------- Free energy: -523.655579 Extrapolated: -522.758927 Dipole-layer corrected work functions: 5.655891, 7.202136 eV Spin contamination: 1.479723 electrons Fermi level: -6.42901 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51325 0.23299 -6.55663 0.26060 0 344 -6.45804 0.19068 -6.48589 0.21283 0 345 -6.40563 0.14727 -6.46949 0.19994 0 346 -6.35815 0.10997 -6.45931 0.19172 1 343 -6.43477 0.17147 -6.48776 0.21426 1 344 -6.38478 0.13039 -6.44953 0.18370 1 345 -6.35969 0.11110 -6.44311 0.17839 1 346 -6.33456 0.09333 -6.35910 0.11067 No gap Forces in eV/Ang: 0 O -0.00010 -0.00006 -0.39234 1 O 0.00001 -0.01371 0.40016 2 O -0.47513 -0.00024 -0.67170 3 O 0.47516 -0.00018 -0.67162 4 O 0.00069 0.00071 0.02541 5 O -0.00187 0.01733 0.59789 6 O -0.01956 0.00013 -0.08276 7 O 0.01925 -0.00029 -0.08417 8 O 0.00590 -0.06074 -0.10207 9 O 0.00027 -0.00145 -0.04568 10 O -0.00166 -0.00135 -0.06622 11 O -0.00228 -0.00170 -0.06710 12 O 0.00048 0.01314 0.00450 13 O -0.02116 0.00384 0.02917 14 O -0.00016 -0.00243 -0.39214 15 O 0.00035 0.01588 0.39827 16 O -0.47051 -0.00241 -0.66857 17 O 0.47062 -0.00234 -0.66845 18 O 0.00106 0.00307 0.02560 19 O -0.00211 -0.03332 0.60013 20 O -0.04533 0.00467 -0.05461 21 O 0.04470 0.00427 -0.05720 22 O 0.00350 0.06681 -0.09874 23 O 0.00692 -0.00509 -0.06999 24 O 0.02760 0.00617 -0.00884 25 O -0.02443 0.00886 -0.00928 26 O 0.00329 -0.02034 0.00310 27 O 0.04071 0.05526 -0.01362 28 O -0.02487 0.05237 -0.02745 29 O -0.00001 -0.00064 -0.39182 30 O 0.00081 -0.00131 0.38745 31 O -0.47096 0.00258 -0.66887 32 O 0.47097 0.00246 -0.66878 33 O -0.00213 0.00001 -0.01731 34 O -0.00377 -0.00447 0.55998 35 O -0.04270 -0.00728 -0.05744 36 O 0.04238 -0.00649 -0.05930 37 O 0.00188 -0.00332 0.01432 38 O -0.00229 -0.00181 0.05757 39 O 0.02340 -0.00763 -0.01113 40 O -0.02319 -0.01079 -0.01308 41 O 0.00005 -0.00179 -0.01024 42 O 0.02618 -0.05436 -0.01992 43 O -0.01579 -0.04681 -0.02859 44 O 0.00004 0.00448 1.48792 45 O 0.00007 -0.00464 1.48735 46 O 0.00006 0.00070 1.48802 47 Ru 0.00000 0.00003 1.65999 48 Ru -0.00016 0.00095 -2.43856 49 Ru -0.00022 0.03909 0.39963 50 Ru 0.00054 0.00156 -0.26356 51 Ru 0.00083 0.02534 0.02625 52 Ru 0.00022 -0.00236 0.01865 53 Ru 0.00035 0.10379 0.03376 54 Ru 0.00001 -0.00010 1.65953 55 Ru -0.00058 0.00606 -2.40487 56 Ru -0.00110 -0.04792 0.40870 57 Ru 0.00118 -0.00695 -0.27092 58 Ru 0.00062 -0.03071 0.02615 59 Ru 0.00293 0.02540 -0.00120 60 Ru 0.00505 -0.11678 0.02857 61 Ru -0.00002 0.00001 1.65631 62 Ru -0.00026 -0.00713 -2.40856 63 Ru -0.00267 0.00293 0.47157 64 Ru 0.00084 0.00987 -0.27108 65 Ru 0.00397 -0.00007 -0.04891 66 Ru 0.00257 -0.02351 0.00218 67 Ru 0.00480 -0.00861 -0.03012 68 O 0.00049 0.00345 -0.03954 69 O -0.00733 -0.08741 -0.02676 70 O -0.00141 0.08120 -0.03387 71 O 0.00782 0.00783 0.04264 72 Ni 0.00044 0.07415 -0.09810 73 Ni 0.00395 -0.08301 -0.09206 74 Ni 0.00173 0.00244 -0.08428 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197114 0.001989 20.162244 ( 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 -0.002986 -0.000738 23.354678 ( 0.0000, 0.0000, 0.0000) 9 O 3.196374 -0.002453 22.700533 ( 0.0000, 0.0000, 0.0000) 10 O 1.247184 1.550641 21.427759 ( 0.0000, 0.0000, 0.0000) 11 O 5.145971 1.550768 21.427530 ( 0.0000, 0.0000, 0.0000) 12 O -0.004126 -0.018135 25.738167 ( 0.0000, 0.0000, 0.0000) 13 O 4.408641 1.553660 24.600658 ( 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 3.196819 3.104337 20.163763 ( 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 -0.002085 3.105190 23.353967 ( 0.0000, 0.0000, 0.0000) 23 O 3.195840 3.108039 22.694602 ( 0.0000, 0.0000, 0.0000) 24 O 1.241996 4.656287 21.415784 ( 0.0000, 0.0000, 0.0000) 25 O 5.150645 4.655786 21.416304 ( 0.0000, 0.0000, 0.0000) 26 O -0.003823 3.124021 25.737623 ( 0.0000, 0.0000, 0.0000) 27 O 4.407034 4.674993 24.573890 ( 0.0000, 0.0000, 0.0000) 28 O 1.980982 4.673361 24.570556 ( 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 3.196310 6.216674 20.177774 ( 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 -0.002614 6.216171 23.338741 ( 0.0000, 0.0000, 0.0000) 38 O 3.196052 6.216588 22.632142 ( 0.0000, 0.0000, 0.0000) 39 O 1.242484 7.775551 21.416244 ( 0.0000, 0.0000, 0.0000) 40 O 5.150630 7.775913 21.416414 ( 0.0000, 0.0000, 0.0000) 41 O -0.002904 6.215749 25.731745 ( 0.0000, 0.0000, 0.0000) 42 O 4.406343 7.752594 24.577416 ( 0.0000, 0.0000, 0.0000) 43 O 1.981725 7.756140 24.575650 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001167 0.001313 21.461997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196654 1.551650 21.457992 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193221 -0.007124 24.893461 ( 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 -0.001306 3.103313 21.461620 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195946 4.653091 21.445713 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192971 3.111415 24.891041 ( 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 -0.001552 6.215951 21.453577 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196388 7.780743 21.446880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193731 6.214343 24.927985 ( 0.0000, 0.0000, 0.0000) 68 O 3.181712 6.202826 26.602543 ( 0.0000, 0.0000, 0.0000) 69 O 3.187708 3.158956 26.569294 ( 0.0000, 0.0000, 0.0000) 70 O 3.198853 -0.045172 26.572259 ( 0.0000, 0.0000, 0.0000) 71 O 1.977466 1.550567 24.600141 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003347 7.761768 24.584554 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003302 4.669832 24.583636 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003942 1.552615 24.599129 ( 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 06:16:30 -3.57 +inf -522.950929 3 1 -1.3264 iter: 2 06:17:31 -2.13 -2.40 -551.316071 4 1 +0.4497 iter: 3 06:18:32 -2.43 -1.39 -524.237853 4 1 +0.2419 iter: 4 06:19:33 -2.90 -2.04 -523.186678 3 1 +0.0425 iter: 5 06:20:33 -3.09 -2.31 -522.877558 3 1 -0.1952 iter: 6 06:21:34 -3.41 -2.54 -522.747116 3 1 -0.5536 iter: 7 06:22:35 -3.88 -3.20 -522.747305 3 1 -0.7687 iter: 8 06:23:35 -4.17 -3.53 -522.752859 2 1 -0.9356 iter: 9 06:24:36 -4.45 -3.31 -522.763654 3 1 -0.9828 iter: 10 06:25:36 -4.83 -3.70 -522.760983 2 1 -1.0342 iter: 11 06:26:37 -5.06 -3.58 -522.761217 2 1 -1.0685 iter: 12 06:27:38 -5.32 -3.55 -522.762507 2 1 -1.0898 iter: 13 06:28:38 -5.37 -3.45 -522.766180 2 1 -1.0541 iter: 14 06:29:39 -5.22 -3.52 -522.761914 2 1 -1.1176 iter: 15 06:30:40 -5.36 -3.15 -522.764509 2 1 -1.1009 iter: 16 06:31:41 -5.68 -3.70 -522.761697 2 1 -1.0846 iter: 17 06:32:41 -6.13 -3.99 -522.762735 2 1 -1.0702 iter: 18 06:33:42 -6.43 -4.06 -522.761619 2 1 -1.0666 iter: 19 06:34:43 -6.46 -4.14 -522.761322 2 1 -1.0771 iter: 20 06:35:43 -6.58 -3.88 -522.762018 2 1 -1.0739 iter: 21 06:36:44 -6.96 -4.32 -522.760798 2 1 -1.0798 iter: 22 06:37:45 -6.92 -3.93 -522.761104 2 1 -1.0802 iter: 23 06:38:45 -6.59 -4.06 -522.761914 2 1 -1.0724 iter: 24 06:39:46 -7.21 -4.43 -522.761713 2 1 -1.0686 iter: 25 06:40:47 -7.40 -4.55 -522.761645 2 1 -1.0663 Converged after 25 iterations. Dipole moment: (-57.005290, -42.783613, -0.509411) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.064838) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002914) 1 O ( 0.000000, 0.000000, -0.022014) 2 O ( 0.000000, 0.000000, 0.010151) 3 O ( 0.000000, 0.000000, 0.010149) 4 O ( 0.000000, 0.000000, 0.002865) 5 O ( 0.000000, 0.000000, -0.002530) 6 O ( 0.000000, 0.000000, 0.000835) 7 O ( 0.000000, 0.000000, 0.000843) 8 O ( 0.000000, 0.000000, 0.006658) 9 O ( 0.000000, 0.000000, 0.004054) 10 O ( 0.000000, 0.000000, -0.000980) 11 O ( 0.000000, 0.000000, -0.000972) 12 O ( 0.000000, 0.000000, 0.080532) 13 O ( 0.000000, 0.000000, 0.001240) 14 O ( 0.000000, 0.000000, 0.002855) 15 O ( 0.000000, 0.000000, -0.022010) 16 O ( 0.000000, 0.000000, 0.009499) 17 O ( 0.000000, 0.000000, 0.009496) 18 O ( 0.000000, 0.000000, 0.002590) 19 O ( 0.000000, 0.000000, -0.002525) 20 O ( 0.000000, 0.000000, 0.000882) 21 O ( 0.000000, 0.000000, 0.000886) 22 O ( 0.000000, 0.000000, 0.006619) 23 O ( 0.000000, 0.000000, 0.004063) 24 O ( 0.000000, 0.000000, -0.000780) 25 O ( 0.000000, 0.000000, -0.000785) 26 O ( 0.000000, 0.000000, 0.080372) 27 O ( 0.000000, 0.000000, 0.001049) 28 O ( 0.000000, 0.000000, 0.001040) 29 O ( 0.000000, 0.000000, 0.002536) 30 O ( 0.000000, 0.000000, -0.021853) 31 O ( 0.000000, 0.000000, 0.009551) 32 O ( 0.000000, 0.000000, 0.009550) 33 O ( 0.000000, 0.000000, 0.001165) 34 O ( 0.000000, 0.000000, -0.002449) 35 O ( 0.000000, 0.000000, 0.000869) 36 O ( 0.000000, 0.000000, 0.000875) 37 O ( 0.000000, 0.000000, 0.005280) 38 O ( 0.000000, 0.000000, 0.007398) 39 O ( 0.000000, 0.000000, -0.000777) 40 O ( 0.000000, 0.000000, -0.000778) 41 O ( 0.000000, 0.000000, 0.066772) 42 O ( 0.000000, 0.000000, 0.001058) 43 O ( 0.000000, 0.000000, 0.001045) 44 O ( 0.000000, 0.000000, -0.133850) 45 O ( 0.000000, 0.000000, -0.133432) 46 O ( 0.000000, 0.000000, -0.129356) 47 Ru ( 0.000000, 0.000000, 0.159407) 48 Ru ( 0.000000, 0.000000, -0.558365) 49 Ru ( 0.000000, 0.000000, 0.069588) 50 Ru ( 0.000000, 0.000000, -0.034287) 51 Ru ( 0.000000, 0.000000, -0.002379) 52 Ru ( 0.000000, 0.000000, 0.010494) 53 Ru ( 0.000000, 0.000000, -0.007785) 54 Ru ( 0.000000, 0.000000, 0.157537) 55 Ru ( 0.000000, 0.000000, -0.525166) 56 Ru ( 0.000000, 0.000000, 0.069665) 57 Ru ( 0.000000, 0.000000, -0.031362) 58 Ru ( 0.000000, 0.000000, -0.001953) 59 Ru ( 0.000000, 0.000000, 0.030771) 60 Ru ( 0.000000, 0.000000, -0.007903) 61 Ru ( 0.000000, 0.000000, 0.137861) 62 Ru ( 0.000000, 0.000000, -0.528162) 63 Ru ( 0.000000, 0.000000, 0.064015) 64 Ru ( 0.000000, 0.000000, -0.031469) 65 Ru ( 0.000000, 0.000000, -0.006489) 66 Ru ( 0.000000, 0.000000, 0.033655) 67 Ru ( 0.000000, 0.000000, -0.002738) 68 O ( 0.000000, 0.000000, 0.001016) 69 O ( 0.000000, 0.000000, -0.002207) 70 O ( 0.000000, 0.000000, -0.002281) 71 O ( 0.000000, 0.000000, 0.001230) 72 Ni ( 0.000000, 0.000000, 0.057156) 73 Ni ( 0.000000, 0.000000, 0.056348) 74 Ni ( 0.000000, 0.000000, 0.054931) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +369.843792 Potential: -530.866807 External: +0.000000 XC: -385.704609 Entropy (-ST): -1.792631 Local: +24.862294 -------------------------- Free energy: -523.657961 Extrapolated: -522.761645 Dipole-layer corrected work functions: 5.655405, 7.200913 eV Spin contamination: 1.482490 electrons Fermi level: -6.42816 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51174 0.23253 -6.55729 0.26146 0 344 -6.45679 0.19037 -6.48550 0.21318 0 345 -6.40390 0.14655 -6.46801 0.19944 0 346 -6.35764 0.11022 -6.45858 0.19183 1 343 -6.43401 0.17154 -6.48801 0.21511 1 344 -6.38300 0.12966 -6.44926 0.18418 1 345 -6.35859 0.11093 -6.44199 0.17817 1 346 -6.33345 0.09315 -6.35904 0.11126 No gap Forces in eV/Ang: 0 O -0.00011 -0.00083 -0.39305 1 O 0.00000 -0.01332 0.39970 2 O -0.47516 -0.00026 -0.66992 3 O 0.47518 -0.00019 -0.66985 4 O 0.00050 -0.00158 0.01644 5 O -0.00201 0.01548 0.59804 6 O -0.02111 0.00014 -0.08040 7 O 0.02084 -0.00027 -0.08176 8 O 0.01014 -0.04598 -0.06249 9 O 0.00113 -0.00082 -0.05471 10 O -0.00167 -0.00101 -0.06427 11 O 0.00052 -0.00158 -0.06634 12 O -0.00008 0.00878 -0.02569 13 O -0.01061 0.00362 0.01819 14 O -0.00016 -0.00169 -0.39285 15 O 0.00035 0.01559 0.39773 16 O -0.47085 -0.00235 -0.66681 17 O 0.47096 -0.00228 -0.66669 18 O 0.00090 0.00452 0.01795 19 O -0.00227 -0.03168 0.60044 20 O -0.04553 0.00435 -0.05410 21 O 0.04494 0.00389 -0.05680 22 O 0.00768 0.04965 -0.06257 23 O 0.00780 -0.00492 -0.07756 24 O 0.01538 0.01018 -0.00889 25 O -0.01211 0.01292 -0.01067 26 O 0.00328 -0.01901 -0.02547 27 O 0.03007 0.03386 -0.01194 28 O -0.01712 0.03067 -0.02311 29 O -0.00003 -0.00069 -0.39275 30 O 0.00084 -0.00138 0.38649 31 O -0.47129 0.00253 -0.66713 32 O 0.47130 0.00241 -0.66704 33 O -0.00243 -0.00016 -0.01739 34 O -0.00367 -0.00466 0.55868 35 O -0.04293 -0.00689 -0.05682 36 O 0.04263 -0.00605 -0.05878 37 O 0.00295 -0.00314 0.02033 38 O -0.00305 -0.00227 0.05812 39 O 0.01182 -0.01237 -0.01098 40 O -0.01122 -0.01564 -0.01345 41 O 0.00120 -0.00231 -0.03373 42 O 0.01987 -0.03710 -0.01712 43 O -0.01170 -0.03016 -0.02384 44 O 0.00004 0.00429 1.49278 45 O 0.00007 -0.00448 1.49222 46 O 0.00005 0.00070 1.49312 47 Ru 0.00000 -0.00013 1.65946 48 Ru -0.00015 0.00099 -2.43534 49 Ru -0.00018 0.03846 0.40785 50 Ru 0.00049 0.00159 -0.26485 51 Ru 0.00031 -0.00765 -0.00835 52 Ru 0.00003 -0.00435 -0.01633 53 Ru 0.00062 0.03019 0.00227 54 Ru 0.00002 0.00006 1.65900 55 Ru -0.00059 0.00594 -2.40257 56 Ru -0.00110 -0.04743 0.41666 57 Ru 0.00112 -0.00798 -0.27090 58 Ru 0.00059 0.00386 -0.00832 59 Ru 0.00244 0.02538 -0.00313 60 Ru 0.00529 -0.03809 0.00292 61 Ru -0.00002 0.00001 1.65652 62 Ru -0.00027 -0.00707 -2.40634 63 Ru -0.00279 0.00314 0.47197 64 Ru 0.00077 0.01091 -0.27112 65 Ru 0.00323 -0.00100 -0.04950 66 Ru 0.00183 -0.02286 0.00039 67 Ru 0.00592 -0.00735 -0.03028 68 O 0.00062 0.00289 -0.02599 69 O -0.00579 -0.08815 -0.00371 70 O -0.00116 0.08048 -0.00705 71 O -0.00270 0.00665 0.03137 72 Ni 0.00127 0.06174 -0.04660 73 Ni 0.00429 -0.06878 -0.04159 74 Ni 0.00077 0.00186 -0.09913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197142 0.001609 20.163506 ( 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 -0.002858 -0.004603 23.344044 ( 0.0000, 0.0000, 0.0000) 9 O 3.196375 -0.002677 22.694510 ( 0.0000, 0.0000, 0.0000) 10 O 1.246163 1.550423 21.424463 ( 0.0000, 0.0000, 0.0000) 11 O 5.146731 1.550519 21.424159 ( 0.0000, 0.0000, 0.0000) 12 O -0.003757 -0.020086 25.727369 ( 0.0000, 0.0000, 0.0000) 13 O 4.404695 1.554015 24.596489 ( 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 3.196890 3.105159 20.164966 ( 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 -0.001932 3.109640 23.343375 ( 0.0000, 0.0000, 0.0000) 23 O 3.196551 3.107790 22.686592 ( 0.0000, 0.0000, 0.0000) 24 O 1.243972 4.657746 21.416114 ( 0.0000, 0.0000, 0.0000) 25 O 5.149043 4.657555 21.416870 ( 0.0000, 0.0000, 0.0000) 26 O -0.003100 3.124899 25.726989 ( 0.0000, 0.0000, 0.0000) 27 O 4.408040 4.676003 24.573623 ( 0.0000, 0.0000, 0.0000) 28 O 1.981463 4.673999 24.569398 ( 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 3.196070 6.216674 20.175881 ( 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 -0.002299 6.216083 23.343729 ( 0.0000, 0.0000, 0.0000) 38 O 3.195882 6.216449 22.637698 ( 0.0000, 0.0000, 0.0000) 39 O 1.244266 7.773889 21.416237 ( 0.0000, 0.0000, 0.0000) 40 O 5.149034 7.773940 21.416490 ( 0.0000, 0.0000, 0.0000) 41 O -0.002724 6.215797 25.735595 ( 0.0000, 0.0000, 0.0000) 42 O 4.406340 7.750915 24.576216 ( 0.0000, 0.0000, 0.0000) 43 O 1.982303 7.755021 24.574144 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001165 0.002092 21.459776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196634 1.551423 21.458901 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192984 -0.003272 24.896087 ( 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 -0.001303 3.102268 21.459565 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196115 4.654703 21.445535 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193111 3.106852 24.893541 ( 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 -0.001313 6.215898 21.453523 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196525 7.779391 21.447001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194078 6.213940 24.924435 ( 0.0000, 0.0000, 0.0000) 68 O 3.181815 6.203312 26.598466 ( 0.0000, 0.0000, 0.0000) 69 O 3.186796 3.151270 26.570709 ( 0.0000, 0.0000, 0.0000) 70 O 3.198811 -0.037945 26.573817 ( 0.0000, 0.0000, 0.0000) 71 O 1.980281 1.550847 24.595733 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003282 7.761879 24.575637 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002945 4.669615 24.575197 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003870 1.552788 24.591020 ( 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 06:43:03 -2.54 +inf -522.792303 2 1 -1.2069 iter: 2 06:44:04 -2.85 -2.79 -526.159170 3 1 +0.3058 iter: 3 06:45:05 -2.99 -1.84 -522.971468 3 1 +0.1247 iter: 4 06:46:06 -3.29 -2.43 -522.740611 3 1 -0.3213 iter: 5 06:47:07 -4.04 -2.97 -522.813299 3 1 -0.3761 iter: 6 06:48:08 -4.08 -2.70 -522.735334 2 1 -0.6530 iter: 7 06:49:08 -4.36 -3.18 -522.764004 3 1 -0.7517 iter: 8 06:50:09 -4.44 -3.18 -522.767907 3 1 -0.7918 iter: 9 06:51:10 -4.66 -3.09 -522.764201 3 1 -0.8827 iter: 10 06:52:10 -4.80 -3.44 -522.760502 2 1 -0.9755 iter: 11 06:53:11 -4.91 -3.39 -522.764728 2 1 -0.9982 iter: 12 06:54:11 -5.15 -3.61 -522.763737 2 1 -1.0229 iter: 13 06:55:12 -5.52 -3.59 -522.765196 2 1 -1.0425 iter: 14 06:56:12 -5.77 -3.56 -522.765670 2 1 -1.0581 iter: 15 06:57:13 -5.67 -3.52 -522.766002 2 1 -1.0580 iter: 16 06:58:14 -5.73 -3.61 -522.763708 2 1 -1.0686 iter: 17 06:59:14 -5.89 -3.52 -522.767494 2 1 -1.0413 iter: 18 07:00:15 -5.88 -3.57 -522.764709 2 1 -1.0417 iter: 19 07:01:16 -5.16 -3.74 -522.763039 2 1 -1.0674 iter: 20 07:02:16 -5.44 -3.58 -522.763617 2 1 -1.0739 iter: 21 07:03:17 -5.79 -3.67 -522.762856 2 1 -1.0700 iter: 22 07:04:17 -5.87 -3.87 -522.766324 2 1 -1.0501 iter: 23 07:05:18 -6.06 -3.86 -522.763433 2 1 -1.0559 iter: 24 07:06:19 -6.45 -4.09 -522.764495 2 1 -1.0551 iter: 25 07:07:20 -7.03 -4.38 -522.764184 2 1 -1.0565 iter: 26 07:08:21 -7.31 -4.45 -522.764144 2 1 -1.0554 iter: 27 07:09:21 -7.43 -4.41 -522.764174 2 1 -1.0580 Converged after 27 iterations. Dipole moment: (-57.131491, -43.191671, -0.506113) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.049863) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003128) 1 O ( 0.000000, 0.000000, -0.022156) 2 O ( 0.000000, 0.000000, 0.010381) 3 O ( 0.000000, 0.000000, 0.010380) 4 O ( 0.000000, 0.000000, 0.002794) 5 O ( 0.000000, 0.000000, -0.002611) 6 O ( 0.000000, 0.000000, 0.000859) 7 O ( 0.000000, 0.000000, 0.000870) 8 O ( 0.000000, 0.000000, 0.006355) 9 O ( 0.000000, 0.000000, 0.004224) 10 O ( 0.000000, 0.000000, -0.001065) 11 O ( 0.000000, 0.000000, -0.001055) 12 O ( 0.000000, 0.000000, 0.091234) 13 O ( 0.000000, 0.000000, 0.001466) 14 O ( 0.000000, 0.000000, 0.003068) 15 O ( 0.000000, 0.000000, -0.022157) 16 O ( 0.000000, 0.000000, 0.009770) 17 O ( 0.000000, 0.000000, 0.009767) 18 O ( 0.000000, 0.000000, 0.002486) 19 O ( 0.000000, 0.000000, -0.002604) 20 O ( 0.000000, 0.000000, 0.000899) 21 O ( 0.000000, 0.000000, 0.000902) 22 O ( 0.000000, 0.000000, 0.006307) 23 O ( 0.000000, 0.000000, 0.004284) 24 O ( 0.000000, 0.000000, -0.000844) 25 O ( 0.000000, 0.000000, -0.000850) 26 O ( 0.000000, 0.000000, 0.090868) 27 O ( 0.000000, 0.000000, 0.001314) 28 O ( 0.000000, 0.000000, 0.001298) 29 O ( 0.000000, 0.000000, 0.002735) 30 O ( 0.000000, 0.000000, -0.022000) 31 O ( 0.000000, 0.000000, 0.009824) 32 O ( 0.000000, 0.000000, 0.009822) 33 O ( 0.000000, 0.000000, 0.001230) 34 O ( 0.000000, 0.000000, -0.002646) 35 O ( 0.000000, 0.000000, 0.000884) 36 O ( 0.000000, 0.000000, 0.000890) 37 O ( 0.000000, 0.000000, 0.005274) 38 O ( 0.000000, 0.000000, 0.007059) 39 O ( 0.000000, 0.000000, -0.000846) 40 O ( 0.000000, 0.000000, -0.000846) 41 O ( 0.000000, 0.000000, 0.073904) 42 O ( 0.000000, 0.000000, 0.001325) 43 O ( 0.000000, 0.000000, 0.001311) 44 O ( 0.000000, 0.000000, -0.134165) 45 O ( 0.000000, 0.000000, -0.133688) 46 O ( 0.000000, 0.000000, -0.130174) 47 Ru ( 0.000000, 0.000000, 0.162145) 48 Ru ( 0.000000, 0.000000, -0.558846) 49 Ru ( 0.000000, 0.000000, 0.070570) 50 Ru ( 0.000000, 0.000000, -0.034579) 51 Ru ( 0.000000, 0.000000, -0.002985) 52 Ru ( 0.000000, 0.000000, 0.011094) 53 Ru ( 0.000000, 0.000000, -0.010899) 54 Ru ( 0.000000, 0.000000, 0.160282) 55 Ru ( 0.000000, 0.000000, -0.528169) 56 Ru ( 0.000000, 0.000000, 0.070628) 57 Ru ( 0.000000, 0.000000, -0.031472) 58 Ru ( 0.000000, 0.000000, -0.002556) 59 Ru ( 0.000000, 0.000000, 0.029440) 60 Ru ( 0.000000, 0.000000, -0.010989) 61 Ru ( 0.000000, 0.000000, 0.141579) 62 Ru ( 0.000000, 0.000000, -0.531423) 63 Ru ( 0.000000, 0.000000, 0.065023) 64 Ru ( 0.000000, 0.000000, -0.031574) 65 Ru ( 0.000000, 0.000000, -0.007745) 66 Ru ( 0.000000, 0.000000, 0.032212) 67 Ru ( 0.000000, 0.000000, -0.006688) 68 O ( 0.000000, 0.000000, -0.000914) 69 O ( 0.000000, 0.000000, -0.003602) 70 O ( 0.000000, 0.000000, -0.003712) 71 O ( 0.000000, 0.000000, 0.001467) 72 Ni ( 0.000000, 0.000000, 0.056300) 73 Ni ( 0.000000, 0.000000, 0.055439) 74 Ni ( 0.000000, 0.000000, 0.057051) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +371.442391 Potential: -532.187786 External: +0.000000 XC: -385.975308 Entropy (-ST): -1.791126 Local: +24.852092 -------------------------- Free energy: -523.659737 Extrapolated: -522.764174 Dipole-layer corrected work functions: 5.657288, 7.192792 eV Spin contamination: 1.524174 electrons Fermi level: -6.42504 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50750 0.23173 -6.55799 0.26359 0 344 -6.45195 0.18895 -6.47939 0.21087 0 345 -6.39769 0.14402 -6.46132 0.19657 0 346 -6.35419 0.10998 -6.45484 0.19132 1 343 -6.43081 0.17148 -6.48979 0.21881 1 344 -6.38114 0.13066 -6.44422 0.18260 1 345 -6.35519 0.11071 -6.43700 0.17662 1 346 -6.32896 0.09224 -6.35688 0.11197 No gap Forces in eV/Ang: 0 O -0.00009 -0.00392 -0.39389 1 O -0.00002 -0.01065 0.39982 2 O -0.47506 -0.00033 -0.67269 3 O 0.47505 -0.00026 -0.67263 4 O -0.00018 -0.00083 -0.01119 5 O -0.00216 0.00825 0.57980 6 O -0.02331 0.00023 -0.07914 7 O 0.02316 -0.00016 -0.08022 8 O 0.00367 0.01620 0.06298 9 O 0.00685 0.00416 -0.00948 10 O 0.02383 0.00314 -0.04347 11 O -0.01220 0.00273 -0.04676 12 O -0.01382 0.02897 0.01503 13 O 0.08262 -0.00339 -0.02639 14 O -0.00012 0.00133 -0.39363 15 O 0.00032 0.01337 0.39738 16 O -0.47128 -0.00218 -0.67010 17 O 0.47139 -0.00212 -0.66997 18 O 0.00030 -0.00476 -0.00095 19 O -0.00255 -0.02519 0.58405 20 O -0.04431 0.00357 -0.05768 21 O 0.04369 0.00292 -0.06071 22 O 0.00011 -0.03040 0.06155 23 O -0.00101 0.00342 0.01987 24 O -0.03395 0.00090 -0.01741 25 O 0.03316 0.00234 -0.02514 26 O -0.01082 -0.04021 0.00821 27 O -0.01246 -0.04803 -0.00556 28 O 0.00613 -0.04391 -0.00756 29 O -0.00008 -0.00087 -0.39387 30 O 0.00103 -0.00167 0.38552 31 O -0.47177 0.00240 -0.67050 32 O 0.47179 0.00228 -0.67040 33 O -0.00288 0.00057 -0.01899 34 O -0.00313 -0.00536 0.56213 35 O -0.04160 -0.00584 -0.06015 36 O 0.04118 -0.00482 -0.06244 37 O 0.00792 -0.00368 -0.07179 38 O -0.00067 -0.00221 0.03238 39 O -0.03292 -0.00601 -0.01534 40 O 0.03133 -0.00856 -0.02007 41 O 0.00503 -0.00489 -0.14479 42 O -0.00116 0.04073 -0.00426 43 O 0.00287 0.03850 -0.00513 44 O 0.00004 0.00385 1.48962 45 O 0.00010 -0.00422 1.48892 46 O 0.00003 0.00078 1.49002 47 Ru 0.00002 -0.00062 1.65771 48 Ru -0.00009 0.00124 -2.43908 49 Ru -0.00008 0.03353 0.41928 50 Ru 0.00039 0.00201 -0.27949 51 Ru -0.00043 -0.08284 -0.10993 52 Ru -0.00056 -0.01002 -0.11190 53 Ru -0.00026 -0.13189 -0.07751 54 Ru 0.00003 0.00058 1.65726 55 Ru -0.00062 0.00521 -2.40996 56 Ru -0.00112 -0.04322 0.42701 57 Ru 0.00109 -0.00776 -0.27858 58 Ru 0.00084 0.08030 -0.11186 59 Ru 0.00189 0.05036 -0.01559 60 Ru 0.00392 0.13276 -0.06900 61 Ru -0.00001 -0.00002 1.65713 62 Ru -0.00031 -0.00664 -2.41423 63 Ru -0.00337 0.00413 0.46070 64 Ru 0.00073 0.01061 -0.27901 65 Ru 0.00251 -0.00382 -0.03014 66 Ru 0.00005 -0.04661 -0.01027 67 Ru 0.00930 -0.00523 -0.05012 68 O 0.00232 -0.00202 0.02410 69 O 0.00649 -0.07225 0.03785 70 O -0.00151 0.04954 0.02917 71 O -0.06932 0.00126 0.00665 72 Ni 0.00442 0.00731 0.09561 73 Ni 0.00618 -0.01339 0.09713 74 Ni -0.00156 -0.00019 -0.10622 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197139 0.001724 20.163266 ( 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 -0.002768 -0.003876 23.347057 ( 0.0000, 0.0000, 0.0000) 9 O 3.196446 -0.002547 22.695877 ( 0.0000, 0.0000, 0.0000) 10 O 1.246672 1.550511 21.424256 ( 0.0000, 0.0000, 0.0000) 11 O 5.146394 1.550608 21.423932 ( 0.0000, 0.0000, 0.0000) 12 O -0.004045 -0.018708 25.731377 ( 0.0000, 0.0000, 0.0000) 13 O 4.406512 1.553916 24.598174 ( 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 3.196882 3.104883 20.164850 ( 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 -0.001915 3.108617 23.346374 ( 0.0000, 0.0000, 0.0000) 23 O 3.196391 3.107811 22.688615 ( 0.0000, 0.0000, 0.0000) 24 O 1.243318 4.657354 21.415679 ( 0.0000, 0.0000, 0.0000) 25 O 5.149606 4.657107 21.416268 ( 0.0000, 0.0000, 0.0000) 26 O -0.003448 3.123676 25.730860 ( 0.0000, 0.0000, 0.0000) 27 O 4.408074 4.675919 24.573467 ( 0.0000, 0.0000, 0.0000) 28 O 1.981047 4.674046 24.569376 ( 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 3.196097 6.216678 20.176127 ( 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 -0.002305 6.216028 23.341435 ( 0.0000, 0.0000, 0.0000) 38 O 3.195899 6.216450 22.636874 ( 0.0000, 0.0000, 0.0000) 39 O 1.243638 7.774281 21.415910 ( 0.0000, 0.0000, 0.0000) 40 O 5.149592 7.774373 21.416063 ( 0.0000, 0.0000, 0.0000) 41 O -0.002734 6.215707 25.732644 ( 0.0000, 0.0000, 0.0000) 42 O 4.406675 7.751127 24.576327 ( 0.0000, 0.0000, 0.0000) 43 O 1.981908 7.755107 24.574254 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001162 0.001281 21.459744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196638 1.551365 21.457655 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193067 -0.004855 24.894702 ( 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 -0.001289 3.103090 21.459454 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196110 4.654941 21.445439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193161 3.108541 24.892269 ( 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 -0.001324 6.215874 21.452613 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196507 7.779125 21.446897 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194108 6.213926 24.924865 ( 0.0000, 0.0000, 0.0000) 68 O 3.181807 6.203163 26.599603 ( 0.0000, 0.0000, 0.0000) 69 O 3.187087 3.152083 26.570161 ( 0.0000, 0.0000, 0.0000) 70 O 3.198798 -0.038904 26.573092 ( 0.0000, 0.0000, 0.0000) 71 O 1.978818 1.550862 24.598003 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003253 7.762772 24.578506 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002958 4.668590 24.577986 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003887 1.552760 24.592002 ( 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 07:11:37 -3.44 +inf -522.967327 3 1 -0.6424 iter: 2 07:12:38 -2.31 -2.47 -547.305108 3 1 -0.0283 iter: 3 07:13:39 -2.44 -1.41 -522.782765 3 1 -0.8721 iter: 4 07:14:40 -3.09 -2.71 -522.765832 3 1 -1.0375 iter: 5 07:15:41 -3.82 -3.05 -522.768841 3 1 -1.1503 iter: 6 07:16:42 -4.12 -3.25 -522.765730 3 1 -1.1616 iter: 7 07:17:42 -4.24 -3.36 -522.770476 2 1 -1.0887 iter: 8 07:18:43 -5.03 -3.36 -522.763560 2 1 -1.1033 iter: 9 07:19:44 -5.38 -3.64 -522.767162 2 1 -1.0913 iter: 10 07:20:45 -5.59 -3.97 -522.765471 3 1 -1.0785 iter: 11 07:21:45 -5.94 -3.83 -522.765859 2 1 -1.0849 iter: 12 07:22:46 -6.44 -4.13 -522.764586 2 1 -1.0937 iter: 13 07:23:46 -6.66 -3.84 -522.765704 2 1 -1.0891 iter: 14 07:24:47 -6.35 -4.19 -522.766817 2 1 -1.0773 iter: 15 07:25:47 -6.81 -3.98 -522.766025 2 1 -1.0748 iter: 16 07:26:48 -6.94 -4.20 -522.766072 2 1 -1.0781 iter: 17 07:27:49 -7.25 -4.35 -522.765959 2 1 -1.0777 iter: 18 07:28:50 -7.52 -4.42 -522.765738 2 1 -1.0810 Converged after 18 iterations. Dipole moment: (-57.102241, -43.154717, -0.507679) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.074236) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003104) 1 O ( 0.000000, 0.000000, -0.022103) 2 O ( 0.000000, 0.000000, 0.010368) 3 O ( 0.000000, 0.000000, 0.010366) 4 O ( 0.000000, 0.000000, 0.002703) 5 O ( 0.000000, 0.000000, -0.002562) 6 O ( 0.000000, 0.000000, 0.000870) 7 O ( 0.000000, 0.000000, 0.000881) 8 O ( 0.000000, 0.000000, 0.006317) 9 O ( 0.000000, 0.000000, 0.004270) 10 O ( 0.000000, 0.000000, -0.001001) 11 O ( 0.000000, 0.000000, -0.000992) 12 O ( 0.000000, 0.000000, 0.083589) 13 O ( 0.000000, 0.000000, 0.001400) 14 O ( 0.000000, 0.000000, 0.003046) 15 O ( 0.000000, 0.000000, -0.022102) 16 O ( 0.000000, 0.000000, 0.009783) 17 O ( 0.000000, 0.000000, 0.009780) 18 O ( 0.000000, 0.000000, 0.002396) 19 O ( 0.000000, 0.000000, -0.002555) 20 O ( 0.000000, 0.000000, 0.000914) 21 O ( 0.000000, 0.000000, 0.000916) 22 O ( 0.000000, 0.000000, 0.006263) 23 O ( 0.000000, 0.000000, 0.004331) 24 O ( 0.000000, 0.000000, -0.000796) 25 O ( 0.000000, 0.000000, -0.000803) 26 O ( 0.000000, 0.000000, 0.083071) 27 O ( 0.000000, 0.000000, 0.001286) 28 O ( 0.000000, 0.000000, 0.001272) 29 O ( 0.000000, 0.000000, 0.002727) 30 O ( 0.000000, 0.000000, -0.021976) 31 O ( 0.000000, 0.000000, 0.009837) 32 O ( 0.000000, 0.000000, 0.009835) 33 O ( 0.000000, 0.000000, 0.001174) 34 O ( 0.000000, 0.000000, -0.002571) 35 O ( 0.000000, 0.000000, 0.000898) 36 O ( 0.000000, 0.000000, 0.000905) 37 O ( 0.000000, 0.000000, 0.005357) 38 O ( 0.000000, 0.000000, 0.006983) 39 O ( 0.000000, 0.000000, -0.000799) 40 O ( 0.000000, 0.000000, -0.000800) 41 O ( 0.000000, 0.000000, 0.068893) 42 O ( 0.000000, 0.000000, 0.001297) 43 O ( 0.000000, 0.000000, 0.001284) 44 O ( 0.000000, 0.000000, -0.133348) 45 O ( 0.000000, 0.000000, -0.132852) 46 O ( 0.000000, 0.000000, -0.129494) 47 Ru ( 0.000000, 0.000000, 0.162560) 48 Ru ( 0.000000, 0.000000, -0.556378) 49 Ru ( 0.000000, 0.000000, 0.070699) 50 Ru ( 0.000000, 0.000000, -0.034904) 51 Ru ( 0.000000, 0.000000, -0.001953) 52 Ru ( 0.000000, 0.000000, 0.011376) 53 Ru ( 0.000000, 0.000000, -0.011128) 54 Ru ( 0.000000, 0.000000, 0.160685) 55 Ru ( 0.000000, 0.000000, -0.527109) 56 Ru ( 0.000000, 0.000000, 0.070743) 57 Ru ( 0.000000, 0.000000, -0.031830) 58 Ru ( 0.000000, 0.000000, -0.001538) 59 Ru ( 0.000000, 0.000000, 0.028476) 60 Ru ( 0.000000, 0.000000, -0.011196) 61 Ru ( 0.000000, 0.000000, 0.142879) 62 Ru ( 0.000000, 0.000000, -0.530537) 63 Ru ( 0.000000, 0.000000, 0.065352) 64 Ru ( 0.000000, 0.000000, -0.031932) 65 Ru ( 0.000000, 0.000000, -0.006420) 66 Ru ( 0.000000, 0.000000, 0.031157) 67 Ru ( 0.000000, 0.000000, -0.007287) 68 O ( 0.000000, 0.000000, -0.001314) 69 O ( 0.000000, 0.000000, -0.003779) 70 O ( 0.000000, 0.000000, -0.003891) 71 O ( 0.000000, 0.000000, 0.001403) 72 Ni ( 0.000000, 0.000000, 0.052359) 73 Ni ( 0.000000, 0.000000, 0.051516) 74 Ni ( 0.000000, 0.000000, 0.053526) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +370.752826 Potential: -531.627918 External: +0.000000 XC: -385.862329 Entropy (-ST): -1.791571 Local: +24.867469 -------------------------- Free energy: -523.661523 Extrapolated: -522.765738 Dipole-layer corrected work functions: 5.656949, 7.197205 eV Spin contamination: 1.492080 electrons Fermi level: -6.42708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50961 0.23179 -6.55910 0.26307 0 344 -6.45422 0.18915 -6.48482 0.21349 0 345 -6.40012 0.14434 -6.46486 0.19779 0 346 -6.35648 0.11016 -6.45711 0.19151 1 343 -6.43282 0.17145 -6.49124 0.21837 1 344 -6.38160 0.12941 -6.44863 0.18456 1 345 -6.35733 0.11079 -6.43934 0.17687 1 346 -6.33130 0.09244 -6.35971 0.11256 No gap Forces in eV/Ang: 0 O -0.00009 -0.00260 -0.39209 1 O -0.00003 -0.01094 0.39986 2 O -0.47604 -0.00031 -0.67138 3 O 0.47603 -0.00024 -0.67131 4 O -0.00006 0.00102 -0.00399 5 O -0.00195 0.01145 0.58560 6 O -0.02312 0.00025 -0.07959 7 O 0.02296 -0.00014 -0.08074 8 O 0.00950 0.01337 0.06716 9 O 0.00514 0.00285 -0.01245 10 O 0.01849 0.00283 -0.04060 11 O -0.00821 0.00280 -0.04308 12 O -0.00939 0.01858 0.01252 13 O 0.05873 -0.00242 -0.00732 14 O -0.00013 0.00004 -0.39183 15 O 0.00032 0.01358 0.39741 16 O -0.47236 -0.00211 -0.66872 17 O 0.47248 -0.00205 -0.66859 18 O 0.00031 -0.00539 0.00456 19 O -0.00228 -0.02830 0.58912 20 O -0.04503 0.00361 -0.05598 21 O 0.04441 0.00305 -0.05885 22 O 0.00543 -0.02461 0.06773 23 O 0.00105 0.00069 0.00481 24 O -0.02058 -0.00276 -0.01473 25 O 0.02071 -0.00202 -0.02046 26 O -0.00807 -0.02808 0.00478 27 O -0.00691 -0.03274 -0.00550 28 O 0.00299 -0.03071 -0.00650 29 O -0.00008 -0.00083 -0.39182 30 O 0.00101 -0.00161 0.38755 31 O -0.47287 0.00232 -0.66909 32 O 0.47290 0.00220 -0.66899 33 O -0.00311 0.00016 -0.01754 34 O -0.00303 -0.00504 0.55842 35 O -0.04217 -0.00608 -0.05875 36 O 0.04178 -0.00516 -0.06091 37 O 0.00391 -0.00392 -0.07530 38 O -0.00112 -0.00107 0.03176 39 O -0.01996 -0.00152 -0.01349 40 O 0.02006 -0.00340 -0.01713 41 O 0.00216 -0.00292 -0.11758 42 O 0.00061 0.02626 -0.00589 43 O 0.00175 0.02611 -0.00661 44 O 0.00004 0.00358 1.48450 45 O 0.00009 -0.00392 1.48381 46 O 0.00003 0.00078 1.48428 47 Ru 0.00002 -0.00041 1.66110 48 Ru -0.00010 0.00122 -2.43638 49 Ru -0.00008 0.03397 0.41278 50 Ru 0.00040 0.00191 -0.27208 51 Ru 0.00038 -0.03300 -0.05857 52 Ru 0.00102 -0.00263 -0.04687 53 Ru -0.00130 -0.04469 -0.03141 54 Ru 0.00002 0.00035 1.66065 55 Ru -0.00062 0.00512 -2.40778 56 Ru -0.00107 -0.04326 0.42180 57 Ru 0.00114 -0.00787 -0.27921 58 Ru 0.00099 0.03085 -0.05862 59 Ru 0.00113 0.01166 -0.00660 60 Ru 0.00158 0.03971 -0.02358 61 Ru -0.00001 -0.00001 1.65962 62 Ru -0.00030 -0.00651 -2.41213 63 Ru -0.00344 0.00374 0.46292 64 Ru 0.00077 0.01077 -0.27928 65 Ru 0.00168 -0.00225 -0.01743 66 Ru -0.00013 -0.01224 -0.00375 67 Ru 0.00707 -0.00228 -0.03665 68 O 0.00180 -0.00140 -0.00348 69 O 0.00536 -0.07545 0.00887 70 O -0.00112 0.05473 0.00318 71 O -0.05504 0.00092 0.01981 72 Ni 0.00336 -0.00185 0.03257 73 Ni 0.00459 -0.00294 0.03330 74 Ni 0.00044 -0.00002 -0.07731 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197141 0.002000 20.163042 ( 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 -0.002233 -0.002661 23.353726 ( 0.0000, 0.0000, 0.0000) 9 O 3.196645 -0.002214 22.698094 ( 0.0000, 0.0000, 0.0000) 10 O 1.247828 1.550722 21.422572 ( 0.0000, 0.0000, 0.0000) 11 O 5.145726 1.550826 21.422173 ( 0.0000, 0.0000, 0.0000) 12 O -0.004768 -0.015051 25.740261 ( 0.0000, 0.0000, 0.0000) 13 O 4.410466 1.553731 24.602513 ( 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 3.196877 3.104253 20.164990 ( 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 -0.001628 3.106661 23.353056 ( 0.0000, 0.0000, 0.0000) 23 O 3.196172 3.107706 22.692029 ( 0.0000, 0.0000, 0.0000) 24 O 1.242140 4.656483 21.414449 ( 0.0000, 0.0000, 0.0000) 25 O 5.150649 4.656142 21.414629 ( 0.0000, 0.0000, 0.0000) 26 O -0.004285 3.120151 25.739313 ( 0.0000, 0.0000, 0.0000) 27 O 4.408459 4.676036 24.572920 ( 0.0000, 0.0000, 0.0000) 28 O 1.979972 4.674398 24.569032 ( 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 3.196085 6.216680 20.176259 ( 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 -0.002322 6.215805 23.335404 ( 0.0000, 0.0000, 0.0000) 38 O 3.195878 6.216436 22.636175 ( 0.0000, 0.0000, 0.0000) 39 O 1.242486 7.775087 21.414892 ( 0.0000, 0.0000, 0.0000) 40 O 5.150646 7.775220 21.414781 ( 0.0000, 0.0000, 0.0000) 41 O -0.002776 6.215487 25.724916 ( 0.0000, 0.0000, 0.0000) 42 O 4.407646 7.751136 24.576273 ( 0.0000, 0.0000, 0.0000) 43 O 1.980934 7.754945 24.574128 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001130 0.000168 21.459880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196699 1.551318 21.455668 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193200 -0.006759 24.891992 ( 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 -0.001233 3.104171 21.459459 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196125 4.655023 21.445324 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193281 3.110385 24.889928 ( 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 -0.001310 6.215813 21.450228 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196482 7.778903 21.446792 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194275 6.213858 24.925304 ( 0.0000, 0.0000, 0.0000) 68 O 3.181812 6.202860 26.601099 ( 0.0000, 0.0000, 0.0000) 69 O 3.187705 3.151794 26.568418 ( 0.0000, 0.0000, 0.0000) 70 O 3.198759 -0.039261 26.570963 ( 0.0000, 0.0000, 0.0000) 71 O 1.975375 1.550965 24.603962 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003153 7.764920 24.583076 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002913 4.666047 24.582421 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003862 1.552717 24.593323 ( 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 07:31:06 -2.92 +inf -522.835676 3 1 -0.8777 iter: 2 07:32:07 -2.75 -2.76 -529.148005 3 1 -0.9836 iter: 3 07:33:08 -2.83 -1.66 -522.786682 3 1 -1.0439 iter: 4 07:34:09 -3.66 -2.85 -522.778373 3 1 -1.1635 iter: 5 07:35:10 -4.11 -3.07 -522.770204 3 1 -1.1376 iter: 6 07:36:11 -4.56 -3.41 -522.766074 3 1 -1.1507 iter: 7 07:37:12 -4.97 -3.38 -522.763520 3 1 -1.1422 iter: 8 07:38:12 -4.88 -3.48 -522.784502 2 1 -1.0460 iter: 9 07:39:13 -5.08 -3.09 -522.764907 2 1 -1.0630 iter: 10 07:40:14 -5.58 -3.74 -522.765969 2 1 -1.0800 iter: 11 07:41:14 -5.63 -3.78 -522.768000 3 1 -1.0682 iter: 12 07:42:15 -5.85 -3.57 -522.764029 2 1 -1.1010 iter: 13 07:43:16 -5.77 -3.62 -522.766411 2 1 -1.0911 iter: 14 07:44:16 -5.65 -3.86 -522.766290 3 1 -1.0747 iter: 15 07:45:16 -5.89 -3.81 -522.767303 2 1 -1.0647 iter: 16 07:46:17 -6.15 -3.72 -522.765120 2 1 -1.0756 iter: 17 07:47:17 -6.42 -4.20 -522.764522 2 1 -1.0905 iter: 18 07:48:18 -6.53 -3.96 -522.765614 2 1 -1.0870 iter: 19 07:49:19 -7.21 -4.31 -522.764813 2 1 -1.0894 iter: 20 07:50:19 -7.33 -4.49 -522.765318 2 1 -1.0883 iter: 21 07:51:20 -7.81 -4.54 -522.765239 2 1 -1.0880 Converged after 21 iterations. Dipole moment: (-57.064924, -43.392034, -0.510376) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.086045) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003099) 1 O ( 0.000000, 0.000000, -0.022160) 2 O ( 0.000000, 0.000000, 0.010480) 3 O ( 0.000000, 0.000000, 0.010478) 4 O ( 0.000000, 0.000000, 0.002638) 5 O ( 0.000000, 0.000000, -0.002614) 6 O ( 0.000000, 0.000000, 0.000881) 7 O ( 0.000000, 0.000000, 0.000892) 8 O ( 0.000000, 0.000000, 0.006413) 9 O ( 0.000000, 0.000000, 0.004285) 10 O ( 0.000000, 0.000000, -0.000959) 11 O ( 0.000000, 0.000000, -0.000955) 12 O ( 0.000000, 0.000000, 0.082272) 13 O ( 0.000000, 0.000000, 0.001397) 14 O ( 0.000000, 0.000000, 0.003041) 15 O ( 0.000000, 0.000000, -0.022152) 16 O ( 0.000000, 0.000000, 0.009915) 17 O ( 0.000000, 0.000000, 0.009910) 18 O ( 0.000000, 0.000000, 0.002343) 19 O ( 0.000000, 0.000000, -0.002609) 20 O ( 0.000000, 0.000000, 0.000927) 21 O ( 0.000000, 0.000000, 0.000931) 22 O ( 0.000000, 0.000000, 0.006356) 23 O ( 0.000000, 0.000000, 0.004324) 24 O ( 0.000000, 0.000000, -0.000776) 25 O ( 0.000000, 0.000000, -0.000786) 26 O ( 0.000000, 0.000000, 0.081579) 27 O ( 0.000000, 0.000000, 0.001282) 28 O ( 0.000000, 0.000000, 0.001268) 29 O ( 0.000000, 0.000000, 0.002776) 30 O ( 0.000000, 0.000000, -0.022077) 31 O ( 0.000000, 0.000000, 0.009967) 32 O ( 0.000000, 0.000000, 0.009964) 33 O ( 0.000000, 0.000000, 0.001070) 34 O ( 0.000000, 0.000000, -0.002516) 35 O ( 0.000000, 0.000000, 0.000910) 36 O ( 0.000000, 0.000000, 0.000917) 37 O ( 0.000000, 0.000000, 0.005245) 38 O ( 0.000000, 0.000000, 0.007051) 39 O ( 0.000000, 0.000000, -0.000778) 40 O ( 0.000000, 0.000000, -0.000784) 41 O ( 0.000000, 0.000000, 0.070993) 42 O ( 0.000000, 0.000000, 0.001296) 43 O ( 0.000000, 0.000000, 0.001278) 44 O ( 0.000000, 0.000000, -0.133880) 45 O ( 0.000000, 0.000000, -0.133392) 46 O ( 0.000000, 0.000000, -0.129939) 47 Ru ( 0.000000, 0.000000, 0.163791) 48 Ru ( 0.000000, 0.000000, -0.557644) 49 Ru ( 0.000000, 0.000000, 0.070828) 50 Ru ( 0.000000, 0.000000, -0.035150) 51 Ru ( 0.000000, 0.000000, -0.001230) 52 Ru ( 0.000000, 0.000000, 0.011342) 53 Ru ( 0.000000, 0.000000, -0.012044) 54 Ru ( 0.000000, 0.000000, 0.161903) 55 Ru ( 0.000000, 0.000000, -0.529088) 56 Ru ( 0.000000, 0.000000, 0.070906) 57 Ru ( 0.000000, 0.000000, -0.032355) 58 Ru ( 0.000000, 0.000000, -0.000843) 59 Ru ( 0.000000, 0.000000, 0.027964) 60 Ru ( 0.000000, 0.000000, -0.012061) 61 Ru ( 0.000000, 0.000000, 0.145146) 62 Ru ( 0.000000, 0.000000, -0.532580) 63 Ru ( 0.000000, 0.000000, 0.065669) 64 Ru ( 0.000000, 0.000000, -0.032452) 65 Ru ( 0.000000, 0.000000, -0.004862) 66 Ru ( 0.000000, 0.000000, 0.030647) 67 Ru ( 0.000000, 0.000000, -0.007912) 68 O ( 0.000000, 0.000000, -0.001667) 69 O ( 0.000000, 0.000000, -0.004295) 70 O ( 0.000000, 0.000000, -0.004419) 71 O ( 0.000000, 0.000000, 0.001396) 72 Ni ( 0.000000, 0.000000, 0.050612) 73 Ni ( 0.000000, 0.000000, 0.049880) 74 Ni ( 0.000000, 0.000000, 0.049542) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +369.602098 Potential: -530.646128 External: +0.000000 XC: -385.694902 Entropy (-ST): -1.791671 Local: +24.869529 -------------------------- Free energy: -523.661074 Extrapolated: -522.765239 Dipole-layer corrected work functions: 5.656045, 7.204482 eV Spin contamination: 1.489846 electrons Fermi level: -6.43026 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51394 0.23259 -6.55902 0.26125 0 344 -6.45853 0.19006 -6.48772 0.21327 0 345 -6.40449 0.14531 -6.46997 0.19933 0 346 -6.36050 0.11078 -6.46063 0.19178 1 343 -6.43601 0.17145 -6.49385 0.21794 1 344 -6.38295 0.12796 -6.45272 0.18530 1 345 -6.36092 0.11109 -6.44262 0.17695 1 346 -6.33554 0.09315 -6.36286 0.11253 No gap Forces in eV/Ang: 0 O -0.00012 0.00035 -0.39228 1 O -0.00005 -0.01177 0.39752 2 O -0.47568 -0.00028 -0.67125 3 O 0.47569 -0.00022 -0.67117 4 O 0.00020 -0.01369 -0.00394 5 O -0.00159 0.01242 0.58335 6 O -0.02306 0.00037 -0.08027 7 O 0.02293 0.00001 -0.08151 8 O 0.00708 0.00542 -0.06419 9 O 0.00100 0.00282 -0.05002 10 O -0.02043 -0.00027 -0.01653 11 O 0.02178 -0.00029 -0.01666 12 O 0.00640 0.00483 -0.06133 13 O -0.03138 -0.00085 -0.01692 14 O -0.00016 -0.00287 -0.39203 15 O 0.00031 0.01424 0.39514 16 O -0.47177 -0.00196 -0.66849 17 O 0.47189 -0.00189 -0.66834 18 O 0.00022 0.01302 -0.00614 19 O -0.00174 -0.02890 0.58486 20 O -0.04474 0.00281 -0.05414 21 O 0.04403 0.00224 -0.05698 22 O 0.00515 0.00140 -0.06484 23 O 0.00530 -0.00857 -0.06405 24 O 0.01902 0.00806 -0.00562 25 O -0.01521 0.00908 -0.00315 26 O 0.00823 -0.01483 -0.05081 27 O 0.00116 -0.01593 -0.00225 28 O 0.01208 -0.01924 -0.00095 29 O -0.00007 -0.00077 -0.39120 30 O 0.00102 -0.00149 0.38726 31 O -0.47227 0.00216 -0.66883 32 O 0.47231 0.00204 -0.66871 33 O -0.00347 -0.00065 -0.01615 34 O -0.00264 -0.00486 0.53548 35 O -0.04169 -0.00568 -0.05735 36 O 0.04129 -0.00479 -0.05948 37 O 0.00031 0.00065 0.00681 38 O -0.00076 -0.00036 0.03449 39 O 0.01918 -0.01101 -0.00642 40 O -0.01554 -0.01223 -0.00433 41 O 0.00317 0.00016 0.01853 42 O -0.00315 0.00538 -0.00843 43 O 0.00878 0.00801 -0.00580 44 O 0.00004 0.00380 1.48644 45 O 0.00008 -0.00400 1.48581 46 O 0.00003 0.00072 1.48638 47 Ru 0.00003 -0.00001 1.66096 48 Ru -0.00011 0.00106 -2.43498 49 Ru -0.00008 0.03380 0.40812 50 Ru 0.00043 0.00159 -0.26833 51 Ru 0.00116 0.02634 0.00949 52 Ru 0.00326 0.00448 0.02227 53 Ru -0.00114 0.01493 0.00533 54 Ru 0.00003 -0.00008 1.66055 55 Ru -0.00064 0.00508 -2.40694 56 Ru -0.00103 -0.04317 0.42016 57 Ru 0.00120 -0.01023 -0.28232 58 Ru 0.00154 -0.02613 0.01103 59 Ru -0.00070 -0.01055 0.00764 60 Ru -0.00151 -0.01799 0.00753 61 Ru -0.00000 0.00002 1.65784 62 Ru -0.00030 -0.00629 -2.41136 63 Ru -0.00345 0.00342 0.46099 64 Ru 0.00083 0.01331 -0.28225 65 Ru -0.00034 -0.00136 -0.00425 66 Ru -0.00062 0.00631 0.00371 67 Ru -0.00025 -0.00010 0.00687 68 O 0.00146 0.00100 -0.05977 69 O 0.00261 -0.06510 -0.01247 70 O 0.00028 0.04913 -0.01432 71 O 0.03049 0.00006 -0.03459 72 Ni 0.00117 -0.01519 -0.05387 73 Ni 0.00082 0.01382 -0.05544 74 Ni 0.00091 -0.00373 0.01073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197147 0.001736 20.163283 ( 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 -0.002281 -0.003645 23.349378 ( 0.0000, 0.0000, 0.0000) 9 O 3.196652 -0.002313 22.695635 ( 0.0000, 0.0000, 0.0000) 10 O 1.247315 1.550637 21.421899 ( 0.0000, 0.0000, 0.0000) 11 O 5.146152 1.550732 21.421481 ( 0.0000, 0.0000, 0.0000) 12 O -0.004505 -0.016409 25.734666 ( 0.0000, 0.0000, 0.0000) 13 O 4.408841 1.553823 24.599800 ( 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 3.196899 3.104667 20.165185 ( 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 -0.001645 3.107929 23.348718 ( 0.0000, 0.0000, 0.0000) 23 O 3.196428 3.107652 22.688931 ( 0.0000, 0.0000, 0.0000) 24 O 1.242816 4.657110 21.414730 ( 0.0000, 0.0000, 0.0000) 25 O 5.150122 4.656884 21.415049 ( 0.0000, 0.0000, 0.0000) 26 O -0.003876 3.121053 25.733880 ( 0.0000, 0.0000, 0.0000) 27 O 4.408414 4.675636 24.572984 ( 0.0000, 0.0000, 0.0000) 28 O 1.980604 4.673855 24.568830 ( 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 3.195978 6.216680 20.175472 ( 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 -0.002186 6.215826 23.337592 ( 0.0000, 0.0000, 0.0000) 38 O 3.195840 6.216395 22.638196 ( 0.0000, 0.0000, 0.0000) 39 O 1.243125 7.774364 21.415042 ( 0.0000, 0.0000, 0.0000) 40 O 5.150100 7.774386 21.415012 ( 0.0000, 0.0000, 0.0000) 41 O -0.002664 6.215535 25.727116 ( 0.0000, 0.0000, 0.0000) 42 O 4.407260 7.751207 24.575917 ( 0.0000, 0.0000, 0.0000) 43 O 1.981510 7.755194 24.573748 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001129 0.000417 21.458537 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196705 1.551268 21.456000 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193079 -0.005877 24.893137 ( 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 -0.001229 3.103847 21.458201 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196167 4.655558 21.445263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193278 3.109298 24.891006 ( 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 -0.001242 6.215782 21.450853 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196516 7.778446 21.446805 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194377 6.213758 24.923935 ( 0.0000, 0.0000, 0.0000) 68 O 3.181867 6.203055 26.599308 ( 0.0000, 0.0000, 0.0000) 69 O 3.187392 3.148915 26.569304 ( 0.0000, 0.0000, 0.0000) 70 O 3.198749 -0.036638 26.571893 ( 0.0000, 0.0000, 0.0000) 71 O 1.976689 1.550997 24.600858 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003124 7.763958 24.579690 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002788 4.667048 24.579183 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003849 1.552743 24.590434 ( 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 07:53:37 -3.32 +inf -522.768100 3 1 -1.1021 iter: 2 07:54:39 -3.97 -3.24 -522.800137 3 1 -1.1455 iter: 3 07:55:40 -4.30 -2.92 -522.842786 3 1 -0.8903 iter: 4 07:56:41 -4.35 -2.72 -522.761134 2 1 -1.0156 iter: 5 07:57:42 -5.01 -3.54 -522.778261 3 1 -1.0000 iter: 6 07:58:43 -5.45 -3.25 -522.768177 2 1 -1.0370 iter: 7 07:59:44 -5.75 -3.81 -522.767840 2 1 -1.0603 iter: 8 08:00:44 -5.81 -4.01 -522.766904 2 1 -1.0866 iter: 9 08:01:45 -6.01 -3.73 -522.767838 2 1 -1.0819 iter: 10 08:02:46 -6.34 -4.03 -522.768258 2 1 -1.0807 iter: 11 08:03:46 -6.68 -4.16 -522.767474 2 1 -1.0826 iter: 12 08:04:47 -6.60 -4.27 -522.769095 2 1 -1.0791 iter: 13 08:05:48 -6.39 -4.11 -522.767121 2 1 -1.0868 iter: 14 08:06:49 -6.99 -4.26 -522.767436 2 1 -1.0873 iter: 15 08:07:49 -7.38 -4.46 -522.767286 2 1 -1.0920 iter: 16 08:08:50 -7.42 -4.21 -522.767265 2 1 -1.0964 Converged after 16 iterations. Dipole moment: (-57.120163, -43.474824, -0.507627) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.085640) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003172) 1 O ( 0.000000, 0.000000, -0.022190) 2 O ( 0.000000, 0.000000, 0.010568) 3 O ( 0.000000, 0.000000, 0.010566) 4 O ( 0.000000, 0.000000, 0.002613) 5 O ( 0.000000, 0.000000, -0.002668) 6 O ( 0.000000, 0.000000, 0.000892) 7 O ( 0.000000, 0.000000, 0.000904) 8 O ( 0.000000, 0.000000, 0.006401) 9 O ( 0.000000, 0.000000, 0.004355) 10 O ( 0.000000, 0.000000, -0.000992) 11 O ( 0.000000, 0.000000, -0.000988) 12 O ( 0.000000, 0.000000, 0.087854) 13 O ( 0.000000, 0.000000, 0.001511) 14 O ( 0.000000, 0.000000, 0.003113) 15 O ( 0.000000, 0.000000, -0.022181) 16 O ( 0.000000, 0.000000, 0.010024) 17 O ( 0.000000, 0.000000, 0.010020) 18 O ( 0.000000, 0.000000, 0.002312) 19 O ( 0.000000, 0.000000, -0.002664) 20 O ( 0.000000, 0.000000, 0.000938) 21 O ( 0.000000, 0.000000, 0.000942) 22 O ( 0.000000, 0.000000, 0.006329) 23 O ( 0.000000, 0.000000, 0.004401) 24 O ( 0.000000, 0.000000, -0.000806) 25 O ( 0.000000, 0.000000, -0.000817) 26 O ( 0.000000, 0.000000, 0.086934) 27 O ( 0.000000, 0.000000, 0.001376) 28 O ( 0.000000, 0.000000, 0.001360) 29 O ( 0.000000, 0.000000, 0.002859) 30 O ( 0.000000, 0.000000, -0.022107) 31 O ( 0.000000, 0.000000, 0.010077) 32 O ( 0.000000, 0.000000, 0.010075) 33 O ( 0.000000, 0.000000, 0.001072) 34 O ( 0.000000, 0.000000, -0.002596) 35 O ( 0.000000, 0.000000, 0.000920) 36 O ( 0.000000, 0.000000, 0.000927) 37 O ( 0.000000, 0.000000, 0.005241) 38 O ( 0.000000, 0.000000, 0.006995) 39 O ( 0.000000, 0.000000, -0.000810) 40 O ( 0.000000, 0.000000, -0.000816) 41 O ( 0.000000, 0.000000, 0.074577) 42 O ( 0.000000, 0.000000, 0.001393) 43 O ( 0.000000, 0.000000, 0.001372) 44 O ( 0.000000, 0.000000, -0.134293) 45 O ( 0.000000, 0.000000, -0.133794) 46 O ( 0.000000, 0.000000, -0.130456) 47 Ru ( 0.000000, 0.000000, 0.164469) 48 Ru ( 0.000000, 0.000000, -0.558083) 49 Ru ( 0.000000, 0.000000, 0.071138) 50 Ru ( 0.000000, 0.000000, -0.035148) 51 Ru ( 0.000000, 0.000000, -0.001289) 52 Ru ( 0.000000, 0.000000, 0.011500) 53 Ru ( 0.000000, 0.000000, -0.013607) 54 Ru ( 0.000000, 0.000000, 0.162565) 55 Ru ( 0.000000, 0.000000, -0.530318) 56 Ru ( 0.000000, 0.000000, 0.071237) 57 Ru ( 0.000000, 0.000000, -0.032485) 58 Ru ( 0.000000, 0.000000, -0.000925) 59 Ru ( 0.000000, 0.000000, 0.027588) 60 Ru ( 0.000000, 0.000000, -0.013589) 61 Ru ( 0.000000, 0.000000, 0.146558) 62 Ru ( 0.000000, 0.000000, -0.533862) 63 Ru ( 0.000000, 0.000000, 0.066093) 64 Ru ( 0.000000, 0.000000, -0.032581) 65 Ru ( 0.000000, 0.000000, -0.004865) 66 Ru ( 0.000000, 0.000000, 0.030263) 67 Ru ( 0.000000, 0.000000, -0.009208) 68 O ( 0.000000, 0.000000, -0.002274) 69 O ( 0.000000, 0.000000, -0.005000) 70 O ( 0.000000, 0.000000, -0.005139) 71 O ( 0.000000, 0.000000, 0.001508) 72 Ni ( 0.000000, 0.000000, 0.050778) 73 Ni ( 0.000000, 0.000000, 0.050062) 74 Ni ( 0.000000, 0.000000, 0.049115) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +370.382683 Potential: -531.287251 External: +0.000000 XC: -385.822513 Entropy (-ST): -1.792041 Local: +24.855836 -------------------------- Free energy: -523.663286 Extrapolated: -522.767265 Dipole-layer corrected work functions: 5.658525, 7.198621 eV Spin contamination: 1.504777 electrons Fermi level: -6.42857 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51132 0.23194 -6.56073 0.26315 0 344 -6.45585 0.18926 -6.48705 0.21405 0 345 -6.40191 0.14458 -6.46693 0.19825 0 346 -6.35726 0.10964 -6.45841 0.19135 1 343 -6.43340 0.17069 -6.49395 0.21928 1 344 -6.38279 0.12917 -6.45205 0.18614 1 345 -6.35859 0.11062 -6.43895 0.17531 1 346 -6.33281 0.09245 -6.36296 0.11387 No gap Forces in eV/Ang: 0 O -0.00011 -0.00118 -0.39388 1 O -0.00005 -0.01118 0.39819 2 O -0.47650 -0.00032 -0.67266 3 O 0.47650 -0.00026 -0.67258 4 O 0.00024 -0.01002 -0.01062 5 O -0.00180 0.00739 0.57660 6 O -0.02486 0.00036 -0.08009 7 O 0.02476 0.00001 -0.08123 8 O 0.00757 0.00471 -0.02616 9 O 0.00332 0.00165 -0.05143 10 O -0.01136 0.00060 -0.02862 11 O 0.01394 0.00018 -0.02870 12 O -0.00300 0.00695 -0.05961 13 O -0.01105 -0.00166 -0.02037 14 O -0.00015 -0.00141 -0.39363 15 O 0.00031 0.01379 0.39574 16 O -0.47292 -0.00169 -0.66995 17 O 0.47305 -0.00162 -0.66980 18 O 0.00030 0.00830 -0.01169 19 O -0.00201 -0.02416 0.57902 20 O -0.04495 0.00270 -0.05749 21 O 0.04427 0.00199 -0.06063 22 O 0.00536 -0.00675 -0.02715 23 O 0.00284 -0.00279 -0.04978 24 O 0.00508 0.01117 -0.01178 25 O -0.00218 0.01260 -0.01221 26 O -0.00081 -0.02043 -0.05856 27 O -0.00869 -0.02919 0.00050 28 O 0.01846 -0.03078 0.00134 29 O -0.00011 -0.00081 -0.39432 30 O 0.00109 -0.00157 0.38692 31 O -0.47344 0.00191 -0.67031 32 O 0.47347 0.00179 -0.67019 33 O -0.00358 -0.00072 -0.01925 34 O -0.00266 -0.00535 0.54092 35 O -0.04200 -0.00539 -0.06046 36 O 0.04158 -0.00436 -0.06286 37 O 0.00267 -0.00045 -0.01896 38 O 0.00040 -0.00183 0.04414 39 O 0.00548 -0.01496 -0.01148 40 O -0.00275 -0.01670 -0.01137 41 O 0.00367 -0.00036 -0.02108 42 O -0.00895 0.01903 -0.00388 43 O 0.01416 0.02146 -0.00160 44 O 0.00004 0.00334 1.48143 45 O 0.00010 -0.00360 1.48073 46 O 0.00002 0.00075 1.48121 47 Ru 0.00004 -0.00076 1.66117 48 Ru -0.00009 0.00107 -2.44133 49 Ru -0.00003 0.03235 0.40936 50 Ru 0.00037 0.00169 -0.27982 51 Ru 0.00101 -0.01393 -0.03735 52 Ru 0.00208 0.00131 -0.03925 53 Ru 0.00096 -0.03300 -0.02738 54 Ru 0.00004 0.00065 1.66075 55 Ru -0.00066 0.00556 -2.41492 56 Ru -0.00103 -0.04216 0.42021 57 Ru 0.00112 -0.00876 -0.28659 58 Ru 0.00180 0.01302 -0.03801 59 Ru -0.00029 0.00925 -0.00429 60 Ru 0.00132 0.03217 -0.02143 61 Ru 0.00000 0.00004 1.65926 62 Ru -0.00033 -0.00680 -2.41945 63 Ru -0.00360 0.00385 0.45232 64 Ru 0.00076 0.01184 -0.28682 65 Ru 0.00018 -0.00188 -0.01522 66 Ru -0.00054 -0.01236 -0.00703 67 Ru 0.00216 -0.00187 -0.01823 68 O 0.00264 -0.00043 -0.02622 69 O 0.00775 -0.06301 -0.00094 70 O -0.00050 0.04588 -0.00405 71 O 0.00447 -0.00137 -0.01621 72 Ni 0.00216 -0.00422 -0.00806 73 Ni 0.00221 0.00110 -0.00911 74 Ni -0.00014 -0.00328 -0.01600 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197180 0.000674 20.163995 ( 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 -0.002026 -0.007561 23.333990 ( 0.0000, 0.0000, 0.0000) 9 O 3.196933 -0.002611 22.684739 ( 0.0000, 0.0000, 0.0000) 10 O 1.245853 1.550417 21.416804 ( 0.0000, 0.0000, 0.0000) 11 O 5.147595 1.550459 21.416247 ( 0.0000, 0.0000, 0.0000) 12 O -0.004028 -0.020655 25.713335 ( 0.0000, 0.0000, 0.0000) 13 O 4.404347 1.554082 24.589381 ( 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 3.197007 3.106149 20.165951 ( 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 -0.001456 3.112435 23.333403 ( 0.0000, 0.0000, 0.0000) 23 O 3.197467 3.107494 22.676285 ( 0.0000, 0.0000, 0.0000) 24 O 1.244921 4.659697 21.414902 ( 0.0000, 0.0000, 0.0000) 25 O 5.148638 4.659982 21.415514 ( 0.0000, 0.0000, 0.0000) 26 O -0.002749 3.122959 25.712732 ( 0.0000, 0.0000, 0.0000) 27 O 4.408145 4.673108 24.572983 ( 0.0000, 0.0000, 0.0000) 28 O 1.983227 4.670848 24.567672 ( 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 3.195402 6.216669 20.171450 ( 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 -0.001451 6.215739 23.342741 ( 0.0000, 0.0000, 0.0000) 38 O 3.195687 6.216130 22.648195 ( 0.0000, 0.0000, 0.0000) 39 O 1.245081 7.771203 21.414773 ( 0.0000, 0.0000, 0.0000) 40 O 5.148525 7.770683 21.414888 ( 0.0000, 0.0000, 0.0000) 41 O -0.002108 6.215605 25.730898 ( 0.0000, 0.0000, 0.0000) 42 O 4.405858 7.752183 24.574231 ( 0.0000, 0.0000, 0.0000) 43 O 1.983892 7.756942 24.571902 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001087 -0.000212 21.450733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196773 1.550955 21.454204 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192665 -0.003979 24.896059 ( 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 -0.001139 3.104035 21.450643 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196390 4.658782 21.444501 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193443 3.106385 24.894011 ( 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 -0.000888 6.215558 21.451697 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196656 7.775474 21.446396 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195078 6.213155 24.916709 ( 0.0000, 0.0000, 0.0000) 68 O 3.182208 6.203735 26.592252 ( 0.0000, 0.0000, 0.0000) 69 O 3.186577 3.134136 26.572354 ( 0.0000, 0.0000, 0.0000) 70 O 3.198635 -0.023803 26.574750 ( 0.0000, 0.0000, 0.0000) 71 O 1.979764 1.551164 24.590470 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002858 7.761292 24.567596 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002089 4.669515 24.567714 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003794 1.552814 24.576092 ( 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 08:11:06 -2.05 +inf -532.046568 3 1 +0.1088 iter: 2 08:12:07 -0.13 -1.62 -1095.156832 38 1 +0.1618 iter: 3 08:13:08 -0.88 -0.85 -542.039172 40 1 -0.7974 iter: 4 08:14:09 -1.05 -1.48 -546.310063 37 1 +0.1769 iter: 5 08:15:09 -1.82 -1.44 -526.707811 3 1 -0.1553 iter: 6 08:16:10 -2.15 -1.86 -524.409962 3 1 -0.9288 iter: 7 08:17:11 -2.39 -2.01 -523.530790 4 1 -1.0149 iter: 8 08:18:12 -2.70 -2.24 -523.609087 3 1 -1.2787 iter: 9 08:19:12 -3.09 -2.18 -523.215651 3 1 -1.3812 iter: 10 08:20:13 -2.89 -2.35 -522.916903 3 1 -1.3434 iter: 11 08:21:13 -3.08 -2.66 -523.108804 3 1 -0.9419 iter: 12 08:22:14 -3.58 -2.43 -522.832345 3 1 -1.1194 iter: 13 08:23:15 -3.61 -2.84 -523.100100 3 1 -1.4186 iter: 14 08:24:15 -3.74 -2.30 -522.821124 2 1 -1.3581 iter: 15 08:25:16 -4.28 -2.89 -522.808286 3 1 -1.3544 iter: 16 08:26:17 -4.19 -2.85 -522.819602 3 1 -1.2148 iter: 17 08:27:17 -4.61 -2.87 -522.794529 3 1 -1.1792 iter: 18 08:28:18 -4.35 -2.97 -522.772674 3 1 -1.2425 iter: 19 08:29:19 -4.03 -3.12 -522.816846 3 1 -1.3938 iter: 20 08:30:20 -4.12 -2.69 -522.802749 3 1 -1.2252 iter: 21 08:31:20 -4.76 -2.89 -522.774202 2 1 -1.2124 iter: 22 08:32:21 -5.36 -3.29 -522.772702 2 1 -1.2108 iter: 23 08:33:22 -5.50 -3.32 -522.769814 2 1 -1.2265 iter: 24 08:34:22 -5.85 -3.59 -522.768509 2 1 -1.2342 iter: 25 08:35:23 -5.81 -3.65 -522.767146 2 1 -1.2456 iter: 26 08:36:24 -5.71 -3.92 -522.768318 2 1 -1.2500 iter: 27 08:37:25 -5.94 -4.00 -522.767118 2 1 -1.2580 iter: 28 08:38:25 -6.15 -3.95 -522.769503 2 1 -1.2421 iter: 29 08:39:26 -6.27 -3.87 -522.768491 2 1 -1.2454 iter: 30 08:40:27 -6.63 -4.32 -522.769068 2 1 -1.2400 iter: 31 08:41:27 -6.75 -4.04 -522.768530 2 1 -1.2425 iter: 32 08:42:28 -6.96 -4.53 -522.768710 2 1 -1.2422 iter: 33 08:43:28 -7.08 -4.54 -522.768412 2 1 -1.2425 iter: 34 08:44:29 -7.44 -4.59 -522.768656 2 1 -1.2406 Converged after 34 iterations. Dipole moment: (-57.362276, -43.911524, -0.507779) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.240573) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002477) 1 O ( 0.000000, 0.000000, -0.021820) 2 O ( 0.000000, 0.000000, 0.009787) 3 O ( 0.000000, 0.000000, 0.009785) 4 O ( 0.000000, 0.000000, 0.002227) 5 O ( 0.000000, 0.000000, -0.002063) 6 O ( 0.000000, 0.000000, 0.000839) 7 O ( 0.000000, 0.000000, 0.000855) 8 O ( 0.000000, 0.000000, 0.005577) 9 O ( 0.000000, 0.000000, 0.004544) 10 O ( 0.000000, 0.000000, -0.000643) 11 O ( 0.000000, 0.000000, -0.000639) 12 O ( 0.000000, 0.000000, 0.049320) 13 O ( 0.000000, 0.000000, 0.000947) 14 O ( 0.000000, 0.000000, 0.002421) 15 O ( 0.000000, 0.000000, -0.021812) 16 O ( 0.000000, 0.000000, 0.009312) 17 O ( 0.000000, 0.000000, 0.009308) 18 O ( 0.000000, 0.000000, 0.001919) 19 O ( 0.000000, 0.000000, -0.002055) 20 O ( 0.000000, 0.000000, 0.000866) 21 O ( 0.000000, 0.000000, 0.000869) 22 O ( 0.000000, 0.000000, 0.005504) 23 O ( 0.000000, 0.000000, 0.004688) 24 O ( 0.000000, 0.000000, -0.000516) 25 O ( 0.000000, 0.000000, -0.000529) 26 O ( 0.000000, 0.000000, 0.048252) 27 O ( 0.000000, 0.000000, 0.000865) 28 O ( 0.000000, 0.000000, 0.000853) 29 O ( 0.000000, 0.000000, 0.002121) 30 O ( 0.000000, 0.000000, -0.021695) 31 O ( 0.000000, 0.000000, 0.009369) 32 O ( 0.000000, 0.000000, 0.009366) 33 O ( 0.000000, 0.000000, 0.001217) 34 O ( 0.000000, 0.000000, -0.002113) 35 O ( 0.000000, 0.000000, 0.000847) 36 O ( 0.000000, 0.000000, 0.000854) 37 O ( 0.000000, 0.000000, 0.005178) 38 O ( 0.000000, 0.000000, 0.006156) 39 O ( 0.000000, 0.000000, -0.000524) 40 O ( 0.000000, 0.000000, -0.000529) 41 O ( 0.000000, 0.000000, 0.041292) 42 O ( 0.000000, 0.000000, 0.000879) 43 O ( 0.000000, 0.000000, 0.000866) 44 O ( 0.000000, 0.000000, -0.130976) 45 O ( 0.000000, 0.000000, -0.130386) 46 O ( 0.000000, 0.000000, -0.128222) 47 Ru ( 0.000000, 0.000000, 0.154648) 48 Ru ( 0.000000, 0.000000, -0.542516) 49 Ru ( 0.000000, 0.000000, 0.067566) 50 Ru ( 0.000000, 0.000000, -0.034464) 51 Ru ( 0.000000, 0.000000, 0.003548) 52 Ru ( 0.000000, 0.000000, 0.013499) 53 Ru ( 0.000000, 0.000000, -0.008259) 54 Ru ( 0.000000, 0.000000, 0.152660) 55 Ru ( 0.000000, 0.000000, -0.519950) 56 Ru ( 0.000000, 0.000000, 0.067662) 57 Ru ( 0.000000, 0.000000, -0.032103) 58 Ru ( 0.000000, 0.000000, 0.003846) 59 Ru ( 0.000000, 0.000000, 0.025045) 60 Ru ( 0.000000, 0.000000, -0.008173) 61 Ru ( 0.000000, 0.000000, 0.138335) 62 Ru ( 0.000000, 0.000000, -0.524043) 63 Ru ( 0.000000, 0.000000, 0.063372) 64 Ru ( 0.000000, 0.000000, -0.032200) 65 Ru ( 0.000000, 0.000000, 0.000262) 66 Ru ( 0.000000, 0.000000, 0.027049) 67 Ru ( 0.000000, 0.000000, -0.005237) 68 O ( 0.000000, 0.000000, -0.001177) 69 O ( 0.000000, 0.000000, -0.003027) 70 O ( 0.000000, 0.000000, -0.003183) 71 O ( 0.000000, 0.000000, 0.000949) 72 Ni ( 0.000000, 0.000000, 0.034166) 73 Ni ( 0.000000, 0.000000, 0.033460) 74 Ni ( 0.000000, 0.000000, 0.034033) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.541835 Potential: -533.079485 External: +0.000000 XC: -386.195995 Entropy (-ST): -1.788344 Local: +24.859161 -------------------------- Free energy: -523.662828 Extrapolated: -522.768656 Dipole-layer corrected work functions: 5.657466, 7.198024 eV Spin contamination: 1.259075 electrons Fermi level: -6.42774 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50672 0.22926 -6.56124 0.26389 0 344 -6.44921 0.18449 -6.50774 0.22999 0 345 -6.39459 0.13929 -6.46516 0.19748 0 346 -6.35571 0.10910 -6.45766 0.19141 1 343 -6.43326 0.17126 -6.50002 0.22440 1 344 -6.37888 0.12674 -6.46159 0.19460 1 345 -6.35831 0.11102 -6.44246 0.17890 1 346 -6.32911 0.09054 -6.36543 0.11636 No gap Forces in eV/Ang: 0 O -0.00009 -0.00498 -0.39301 1 O -0.00010 -0.00591 0.40074 2 O -0.47071 -0.00038 -0.67456 3 O 0.47065 -0.00031 -0.67446 4 O 0.00029 -0.01061 -0.01610 5 O -0.00180 -0.00334 0.53649 6 O -0.02481 0.00044 -0.07301 7 O 0.02487 0.00015 -0.07383 8 O -0.00893 0.03820 0.03860 9 O -0.00002 0.01629 0.02383 10 O 0.00636 0.00445 -0.02259 11 O -0.00397 0.00337 -0.02081 12 O -0.02711 0.04160 0.00423 13 O 0.04515 -0.00734 -0.08701 14 O -0.00010 0.00219 -0.39267 15 O 0.00026 0.00893 0.39772 16 O -0.46807 -0.00167 -0.67284 17 O 0.46823 -0.00158 -0.67267 18 O 0.00035 0.00233 -0.01287 19 O -0.00205 -0.01480 0.54011 20 O -0.03868 0.00180 -0.05849 21 O 0.03790 0.00070 -0.06212 22 O -0.00519 -0.05294 0.03442 23 O -0.00813 -0.00051 0.06539 24 O -0.02464 -0.00087 -0.03147 25 O 0.02139 0.00046 -0.03864 26 O -0.01440 -0.06049 0.01213 27 O 0.00450 -0.06126 -0.01421 28 O -0.01478 -0.05321 -0.00911 29 O -0.00018 -0.00110 -0.39268 30 O 0.00150 -0.00180 0.38914 31 O -0.46865 0.00193 -0.67329 32 O 0.46872 0.00176 -0.67315 33 O 0.00077 0.00050 -0.04021 34 O -0.00172 -0.00630 0.55186 35 O -0.03539 -0.00435 -0.06139 36 O 0.03481 -0.00301 -0.06433 37 O 0.00469 -0.00420 -0.07545 38 O 0.01117 -0.00352 0.08176 39 O -0.02040 -0.00755 -0.02556 40 O 0.01754 -0.01011 -0.02903 41 O 0.00318 -0.00337 -0.14310 42 O 0.01420 0.05547 -0.00888 43 O -0.01393 0.05538 -0.00465 44 O 0.00005 0.00267 1.47844 45 O 0.00013 -0.00313 1.47771 46 O 0.00000 0.00085 1.47853 47 Ru 0.00006 -0.00061 1.65268 48 Ru 0.00001 0.00137 -2.42903 49 Ru 0.00010 0.02164 0.41685 50 Ru 0.00014 0.00239 -0.30603 51 Ru 0.00163 -0.04385 -0.03228 52 Ru 0.00355 0.00332 -0.08205 53 Ru 0.00159 -0.07973 -0.03326 54 Ru 0.00004 0.00055 1.65227 55 Ru -0.00075 0.00327 -2.40945 56 Ru -0.00098 -0.03159 0.42779 57 Ru 0.00125 0.00316 -0.30024 58 Ru 0.00232 0.04382 -0.03357 59 Ru -0.00064 -0.01235 0.00115 60 Ru 0.00092 0.07991 -0.01106 61 Ru 0.00002 -0.00002 1.65326 62 Ru -0.00044 -0.00487 -2.41469 63 Ru -0.00533 0.00442 0.44056 64 Ru 0.00088 -0.00023 -0.30033 65 Ru -0.00091 -0.00298 -0.03030 66 Ru -0.00174 0.00317 -0.00260 67 Ru 0.00830 0.00196 -0.02175 68 O 0.01252 0.00030 -0.01481 69 O 0.02941 0.00661 -0.04622 70 O -0.00532 -0.01408 -0.04584 71 O -0.02207 -0.00452 -0.05352 72 Ni 0.00424 0.01967 0.11879 73 Ni 0.00189 -0.02673 0.11333 74 Ni 0.00004 -0.00650 -0.04827 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197180 0.000700 20.163727 ( 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 -0.001997 -0.006369 23.337486 ( 0.0000, 0.0000, 0.0000) 9 O 3.196929 -0.002316 22.686782 ( 0.0000, 0.0000, 0.0000) 10 O 1.246248 1.550534 21.416871 ( 0.0000, 0.0000, 0.0000) 11 O 5.147334 1.550577 21.416333 ( 0.0000, 0.0000, 0.0000) 12 O -0.004433 -0.018818 25.718166 ( 0.0000, 0.0000, 0.0000) 13 O 4.406071 1.553932 24.590957 ( 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 3.196995 3.105905 20.165775 ( 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 -0.001447 3.110934 23.336857 ( 0.0000, 0.0000, 0.0000) 23 O 3.197232 3.107414 22.679090 ( 0.0000, 0.0000, 0.0000) 24 O 1.244300 4.659138 21.414290 ( 0.0000, 0.0000, 0.0000) 25 O 5.149132 4.659344 21.414724 ( 0.0000, 0.0000, 0.0000) 26 O -0.003139 3.121271 25.717618 ( 0.0000, 0.0000, 0.0000) 27 O 4.408414 4.672930 24.572680 ( 0.0000, 0.0000, 0.0000) 28 O 1.982457 4.670846 24.567627 ( 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 3.195471 6.216673 20.171584 ( 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 -0.001525 6.215665 23.340067 ( 0.0000, 0.0000, 0.0000) 38 O 3.195803 6.216137 22.647559 ( 0.0000, 0.0000, 0.0000) 39 O 1.244525 7.771736 21.414320 ( 0.0000, 0.0000, 0.0000) 40 O 5.148998 7.771273 21.414340 ( 0.0000, 0.0000, 0.0000) 41 O -0.002154 6.215514 25.727487 ( 0.0000, 0.0000, 0.0000) 42 O 4.406462 7.752507 24.574287 ( 0.0000, 0.0000, 0.0000) 43 O 1.983189 7.757135 24.572014 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001062 -0.000404 21.451931 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196835 1.551062 21.453704 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192752 -0.004968 24.894929 ( 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 -0.001110 3.104284 21.451783 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196352 4.658069 21.444701 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193436 3.107464 24.893152 ( 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 -0.000946 6.215544 21.450738 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196612 7.776002 21.446488 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195087 6.213247 24.917773 ( 0.0000, 0.0000, 0.0000) 68 O 3.182285 6.203588 26.592934 ( 0.0000, 0.0000, 0.0000) 69 O 3.187102 3.135850 26.570952 ( 0.0000, 0.0000, 0.0000) 70 O 3.198594 -0.025538 26.573276 ( 0.0000, 0.0000, 0.0000) 71 O 1.978613 1.551135 24.592546 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002831 7.762300 24.570915 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002161 4.668372 24.570854 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003784 1.552710 24.578050 ( 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 08:46:46 -3.36 +inf -522.894550 2 1 -1.4411 iter: 2 08:47:46 -2.31 -2.48 -541.666837 3 1 +0.2123 iter: 3 08:48:47 -2.61 -1.48 -524.338419 4 1 +0.0573 iter: 4 08:49:48 -2.88 -2.02 -523.022708 3 1 -0.3067 iter: 5 08:50:49 -3.17 -2.40 -522.762378 3 1 -0.7200 iter: 6 08:51:50 -3.59 -2.96 -522.758615 3 1 -1.0244 iter: 7 08:52:51 -4.06 -3.33 -522.767445 3 1 -1.1404 iter: 8 08:53:52 -4.43 -3.56 -522.770286 2 1 -1.1863 iter: 9 08:54:53 -4.88 -3.64 -522.769687 2 1 -1.2218 iter: 10 08:55:53 -5.10 -3.57 -522.782484 3 1 -1.2002 iter: 11 08:56:54 -5.23 -3.38 -522.772590 3 1 -1.1711 iter: 12 08:57:55 -5.24 -3.50 -522.770371 3 1 -1.2370 iter: 13 08:58:55 -5.43 -3.24 -522.771716 2 1 -1.2178 iter: 14 08:59:56 -6.02 -4.05 -522.771237 2 1 -1.2075 iter: 15 09:00:57 -6.10 -4.09 -522.771435 2 1 -1.1984 iter: 16 09:01:57 -6.23 -3.99 -522.771207 2 1 -1.1991 iter: 17 09:02:58 -6.55 -4.31 -522.770380 2 1 -1.2025 iter: 18 09:03:59 -6.92 -4.49 -522.770559 2 1 -1.2079 iter: 19 09:05:00 -7.19 -4.25 -522.770921 2 1 -1.2043 iter: 20 09:06:01 -7.56 -4.68 -522.770814 2 1 -1.2027 Converged after 20 iterations. Dipole moment: (-57.309831, -43.964633, -0.507416) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.203102) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002669) 1 O ( 0.000000, 0.000000, -0.021990) 2 O ( 0.000000, 0.000000, 0.009905) 3 O ( 0.000000, 0.000000, 0.009903) 4 O ( 0.000000, 0.000000, 0.002323) 5 O ( 0.000000, 0.000000, -0.002195) 6 O ( 0.000000, 0.000000, 0.000840) 7 O ( 0.000000, 0.000000, 0.000856) 8 O ( 0.000000, 0.000000, 0.005677) 9 O ( 0.000000, 0.000000, 0.004431) 10 O ( 0.000000, 0.000000, -0.000709) 11 O ( 0.000000, 0.000000, -0.000704) 12 O ( 0.000000, 0.000000, 0.060435) 13 O ( 0.000000, 0.000000, 0.001040) 14 O ( 0.000000, 0.000000, 0.002612) 15 O ( 0.000000, 0.000000, -0.021976) 16 O ( 0.000000, 0.000000, 0.009454) 17 O ( 0.000000, 0.000000, 0.009449) 18 O ( 0.000000, 0.000000, 0.002021) 19 O ( 0.000000, 0.000000, -0.002191) 20 O ( 0.000000, 0.000000, 0.000871) 21 O ( 0.000000, 0.000000, 0.000875) 22 O ( 0.000000, 0.000000, 0.005569) 23 O ( 0.000000, 0.000000, 0.004572) 24 O ( 0.000000, 0.000000, -0.000589) 25 O ( 0.000000, 0.000000, -0.000601) 26 O ( 0.000000, 0.000000, 0.058899) 27 O ( 0.000000, 0.000000, 0.000994) 28 O ( 0.000000, 0.000000, 0.000980) 29 O ( 0.000000, 0.000000, 0.002321) 30 O ( 0.000000, 0.000000, -0.021900) 31 O ( 0.000000, 0.000000, 0.009513) 32 O ( 0.000000, 0.000000, 0.009509) 33 O ( 0.000000, 0.000000, 0.001269) 34 O ( 0.000000, 0.000000, -0.002241) 35 O ( 0.000000, 0.000000, 0.000853) 36 O ( 0.000000, 0.000000, 0.000861) 37 O ( 0.000000, 0.000000, 0.005269) 38 O ( 0.000000, 0.000000, 0.006082) 39 O ( 0.000000, 0.000000, -0.000600) 40 O ( 0.000000, 0.000000, -0.000606) 41 O ( 0.000000, 0.000000, 0.052074) 42 O ( 0.000000, 0.000000, 0.001011) 43 O ( 0.000000, 0.000000, 0.000994) 44 O ( 0.000000, 0.000000, -0.131635) 45 O ( 0.000000, 0.000000, -0.131044) 46 O ( 0.000000, 0.000000, -0.128981) 47 Ru ( 0.000000, 0.000000, 0.155933) 48 Ru ( 0.000000, 0.000000, -0.543907) 49 Ru ( 0.000000, 0.000000, 0.068422) 50 Ru ( 0.000000, 0.000000, -0.034702) 51 Ru ( 0.000000, 0.000000, 0.002698) 52 Ru ( 0.000000, 0.000000, 0.014272) 53 Ru ( 0.000000, 0.000000, -0.009573) 54 Ru ( 0.000000, 0.000000, 0.153851) 55 Ru ( 0.000000, 0.000000, -0.523104) 56 Ru ( 0.000000, 0.000000, 0.068460) 57 Ru ( 0.000000, 0.000000, -0.032442) 58 Ru ( 0.000000, 0.000000, 0.002952) 59 Ru ( 0.000000, 0.000000, 0.024513) 60 Ru ( 0.000000, 0.000000, -0.009471) 61 Ru ( 0.000000, 0.000000, 0.140550) 62 Ru ( 0.000000, 0.000000, -0.527329) 63 Ru ( 0.000000, 0.000000, 0.064584) 64 Ru ( 0.000000, 0.000000, -0.032545) 65 Ru ( 0.000000, 0.000000, -0.000512) 66 Ru ( 0.000000, 0.000000, 0.026298) 67 Ru ( 0.000000, 0.000000, -0.006876) 68 O ( 0.000000, 0.000000, -0.001846) 69 O ( 0.000000, 0.000000, -0.003486) 70 O ( 0.000000, 0.000000, -0.003640) 71 O ( 0.000000, 0.000000, 0.001042) 72 Ni ( 0.000000, 0.000000, 0.036273) 73 Ni ( 0.000000, 0.000000, 0.035471) 74 Ni ( 0.000000, 0.000000, 0.035810) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +371.921556 Potential: -532.544778 External: +0.000000 XC: -386.114772 Entropy (-ST): -1.789074 Local: +24.861717 -------------------------- Free energy: -523.665351 Extrapolated: -522.770814 Dipole-layer corrected work functions: 5.656431, 7.195888 eV Spin contamination: 1.318657 electrons Fermi level: -6.42616 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50660 0.23030 -6.55994 0.26404 0 344 -6.44890 0.18554 -6.49893 0.22477 0 345 -6.39418 0.14025 -6.46346 0.19740 0 346 -6.35445 0.10935 -6.45621 0.19152 1 343 -6.43140 0.17103 -6.49769 0.22385 1 344 -6.37701 0.12652 -6.45635 0.19164 1 345 -6.35671 0.11101 -6.44009 0.17826 1 346 -6.32824 0.09102 -6.36301 0.11572 No gap Forces in eV/Ang: 0 O -0.00010 -0.00379 -0.39028 1 O -0.00009 -0.00678 0.39403 2 O -0.47402 -0.00037 -0.67058 3 O 0.47397 -0.00030 -0.67051 4 O 0.00034 -0.00892 -0.00869 5 O -0.00166 -0.00129 0.54007 6 O -0.02779 0.00043 -0.07251 7 O 0.02780 0.00014 -0.07339 8 O -0.00648 0.02746 0.01824 9 O 0.00054 0.01131 0.00043 10 O -0.00072 0.00301 -0.01062 11 O 0.00127 0.00243 -0.00921 12 O -0.02779 0.04484 0.01969 13 O 0.01835 -0.00608 -0.07141 14 O -0.00011 0.00103 -0.38997 15 O 0.00026 0.00968 0.39116 16 O -0.47160 -0.00155 -0.66875 17 O 0.47175 -0.00146 -0.66857 18 O 0.00032 0.00312 -0.00991 19 O -0.00184 -0.01671 0.54282 20 O -0.04231 0.00163 -0.05681 21 O 0.04151 0.00054 -0.06031 22 O -0.00399 -0.03982 0.01155 23 O -0.00719 -0.00090 0.04595 24 O -0.01514 -0.00241 -0.02042 25 O 0.01352 -0.00248 -0.02510 26 O -0.01232 -0.06672 0.02046 27 O 0.00631 -0.04814 -0.00475 28 O -0.00936 -0.04244 0.00213 29 O -0.00017 -0.00103 -0.38972 30 O 0.00145 -0.00173 0.38393 31 O -0.47219 0.00179 -0.66916 32 O 0.47226 0.00165 -0.66900 33 O 0.00022 -0.00030 -0.02194 34 O -0.00171 -0.00607 0.54212 35 O -0.03899 -0.00434 -0.05997 36 O 0.03844 -0.00301 -0.06279 37 O 0.00248 -0.00306 -0.06584 38 O 0.00952 -0.00324 0.06022 39 O -0.01296 -0.00420 -0.01584 40 O 0.01193 -0.00539 -0.01795 41 O 0.00365 -0.00228 -0.08973 42 O 0.01227 0.04305 -0.00197 43 O -0.01052 0.04378 0.00250 44 O 0.00005 0.00241 1.48969 45 O 0.00012 -0.00280 1.48907 46 O -0.00000 0.00083 1.48951 47 Ru 0.00006 -0.00051 1.66026 48 Ru -0.00001 0.00125 -2.42905 49 Ru 0.00005 0.02238 0.41483 50 Ru 0.00019 0.00223 -0.29861 51 Ru 0.00135 -0.02440 -0.01975 52 Ru 0.00300 0.00403 -0.04708 53 Ru 0.00329 -0.03903 -0.04335 54 Ru 0.00004 0.00043 1.65987 55 Ru -0.00073 0.00347 -2.40953 56 Ru -0.00098 -0.03215 0.42648 57 Ru 0.00125 0.00042 -0.29789 58 Ru 0.00176 0.02348 -0.02087 59 Ru -0.00064 -0.00202 0.00676 60 Ru 0.00180 0.03815 -0.03379 61 Ru 0.00002 0.00001 1.66010 62 Ru -0.00042 -0.00493 -2.41467 63 Ru -0.00512 0.00409 0.44290 64 Ru 0.00089 0.00259 -0.29785 65 Ru -0.00098 -0.00224 -0.02021 66 Ru -0.00117 -0.00532 0.00224 67 Ru 0.00558 0.00101 -0.05496 68 O 0.01120 -0.00094 0.00242 69 O 0.02837 0.01192 -0.01916 70 O -0.00443 -0.01966 -0.02894 71 O -0.01811 -0.00685 -0.02850 72 Ni 0.00298 0.01192 0.05700 73 Ni 0.00086 -0.01871 0.05453 74 Ni 0.00059 -0.00561 -0.02215 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197195 0.000691 20.163264 ( 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 -0.001845 -0.003048 23.346077 ( 0.0000, 0.0000, 0.0000) 9 O 3.196961 -0.001276 22.691756 ( 0.0000, 0.0000, 0.0000) 10 O 1.246974 1.550855 21.416322 ( 0.0000, 0.0000, 0.0000) 11 O 5.146967 1.550904 21.415834 ( 0.0000, 0.0000, 0.0000) 12 O -0.006072 -0.010410 25.734161 ( 0.0000, 0.0000, 0.0000) 13 O 4.410088 1.553498 24.596444 ( 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 3.196975 3.105302 20.165437 ( 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 -0.001389 3.106565 23.345123 ( 0.0000, 0.0000, 0.0000) 23 O 3.196531 3.106907 22.686835 ( 0.0000, 0.0000, 0.0000) 24 O 1.242911 4.657484 21.412345 ( 0.0000, 0.0000, 0.0000) 25 O 5.150232 4.657459 21.412254 ( 0.0000, 0.0000, 0.0000) 26 O -0.004436 3.112792 25.733536 ( 0.0000, 0.0000, 0.0000) 27 O 4.409564 4.672956 24.571874 ( 0.0000, 0.0000, 0.0000) 28 O 1.980175 4.671348 24.567639 ( 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 3.195641 6.216656 20.172035 ( 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 -0.001755 6.215387 23.331152 ( 0.0000, 0.0000, 0.0000) 38 O 3.196179 6.216091 22.646617 ( 0.0000, 0.0000, 0.0000) 39 O 1.243256 7.773262 21.412845 ( 0.0000, 0.0000, 0.0000) 40 O 5.150090 7.772953 21.412572 ( 0.0000, 0.0000, 0.0000) 41 O -0.002215 6.215204 25.717519 ( 0.0000, 0.0000, 0.0000) 42 O 4.408471 7.752759 24.574480 ( 0.0000, 0.0000, 0.0000) 43 O 1.981041 7.757080 24.572358 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000973 -0.000819 21.454808 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197043 1.551386 21.452566 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193108 -0.007595 24.889982 ( 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 -0.001005 3.104794 21.454462 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196267 4.656711 21.445498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193509 3.110182 24.888751 ( 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 -0.001084 6.215479 21.447497 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196511 7.776802 21.446932 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195144 6.213406 24.918816 ( 0.0000, 0.0000, 0.0000) 68 O 3.182608 6.203103 26.595326 ( 0.0000, 0.0000, 0.0000) 69 O 3.188934 3.140007 26.566720 ( 0.0000, 0.0000, 0.0000) 70 O 3.198451 -0.029994 26.568387 ( 0.0000, 0.0000, 0.0000) 71 O 1.975543 1.550982 24.600383 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002745 7.764846 24.578363 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002351 4.665224 24.577878 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003713 1.552390 24.586726 ( 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 09:08:18 -2.45 +inf -522.946186 3 1 -1.4345 iter: 2 09:09:19 -2.16 -2.42 -545.498097 3 1 +0.3231 iter: 3 09:10:20 -2.46 -1.44 -524.271858 4 1 +0.1260 iter: 4 09:11:21 -2.78 -2.03 -522.983747 3 1 -0.2884 iter: 5 09:12:22 -3.03 -2.43 -522.738344 3 1 -0.8198 iter: 6 09:13:22 -3.47 -2.97 -522.790169 3 1 -1.1578 iter: 7 09:14:23 -3.96 -2.75 -522.772805 3 1 -1.2229 iter: 8 09:15:24 -4.39 -3.21 -522.775728 2 1 -1.2185 iter: 9 09:16:25 -4.90 -3.44 -522.771857 2 1 -1.2242 iter: 10 09:17:25 -5.15 -3.53 -522.771326 2 1 -1.2085 iter: 11 09:18:26 -5.39 -3.65 -522.776194 2 1 -1.1765 iter: 12 09:19:26 -5.80 -3.43 -522.772466 2 1 -1.1681 iter: 13 09:20:27 -5.37 -3.56 -522.773944 3 1 -1.2369 iter: 14 09:21:28 -5.20 -3.15 -522.773469 3 1 -1.1984 iter: 15 09:22:29 -5.64 -3.70 -522.768842 2 1 -1.2055 iter: 16 09:23:30 -5.68 -3.80 -522.768529 2 1 -1.2051 iter: 17 09:24:31 -6.13 -4.01 -522.770757 2 1 -1.1911 iter: 18 09:25:31 -6.61 -4.05 -522.770090 2 1 -1.1882 iter: 19 09:26:32 -6.80 -4.24 -522.769878 2 1 -1.1889 iter: 20 09:27:33 -6.98 -4.42 -522.769762 2 1 -1.1861 iter: 21 09:28:34 -7.22 -4.30 -522.769498 2 1 -1.1899 iter: 22 09:29:35 -7.24 -4.32 -522.770083 2 1 -1.1861 iter: 23 09:30:38 -7.21 -4.45 -522.769820 2 1 -1.1860 iter: 24 09:31:41 -7.29 -4.69 -522.769761 2 1 -1.1863 iter: 25 09:32:44 -7.25 -4.68 -522.770000 2 1 -1.1841 iter: 26 09:33:49 -6.96 -4.89 -522.769996 2 1 -1.1815 iter: 27 09:34:54 -7.25 -4.74 -522.769889 2 1 -1.1814 iter: 28 09:35:57 -7.59 -4.93 -522.769847 1 1 -1.1813 Converged after 28 iterations. Dipole moment: (-57.135279, -44.444204, -0.510007) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.182230) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002775) 1 O ( 0.000000, 0.000000, -0.022108) 2 O ( 0.000000, 0.000000, 0.010092) 3 O ( 0.000000, 0.000000, 0.010090) 4 O ( 0.000000, 0.000000, 0.002274) 5 O ( 0.000000, 0.000000, -0.002358) 6 O ( 0.000000, 0.000000, 0.000861) 7 O ( 0.000000, 0.000000, 0.000875) 8 O ( 0.000000, 0.000000, 0.005887) 9 O ( 0.000000, 0.000000, 0.004403) 10 O ( 0.000000, 0.000000, -0.000759) 11 O ( 0.000000, 0.000000, -0.000761) 12 O ( 0.000000, 0.000000, 0.068729) 13 O ( 0.000000, 0.000000, 0.001207) 14 O ( 0.000000, 0.000000, 0.002718) 15 O ( 0.000000, 0.000000, -0.022085) 16 O ( 0.000000, 0.000000, 0.009660) 17 O ( 0.000000, 0.000000, 0.009655) 18 O ( 0.000000, 0.000000, 0.002022) 19 O ( 0.000000, 0.000000, -0.002355) 20 O ( 0.000000, 0.000000, 0.000894) 21 O ( 0.000000, 0.000000, 0.000898) 22 O ( 0.000000, 0.000000, 0.005750) 23 O ( 0.000000, 0.000000, 0.004468) 24 O ( 0.000000, 0.000000, -0.000643) 25 O ( 0.000000, 0.000000, -0.000655) 26 O ( 0.000000, 0.000000, 0.067260) 27 O ( 0.000000, 0.000000, 0.001121) 28 O ( 0.000000, 0.000000, 0.001105) 29 O ( 0.000000, 0.000000, 0.002520) 30 O ( 0.000000, 0.000000, -0.022090) 31 O ( 0.000000, 0.000000, 0.009716) 32 O ( 0.000000, 0.000000, 0.009713) 33 O ( 0.000000, 0.000000, 0.001091) 34 O ( 0.000000, 0.000000, -0.002270) 35 O ( 0.000000, 0.000000, 0.000878) 36 O ( 0.000000, 0.000000, 0.000884) 37 O ( 0.000000, 0.000000, 0.005083) 38 O ( 0.000000, 0.000000, 0.006299) 39 O ( 0.000000, 0.000000, -0.000650) 40 O ( 0.000000, 0.000000, -0.000661) 41 O ( 0.000000, 0.000000, 0.060532) 42 O ( 0.000000, 0.000000, 0.001142) 43 O ( 0.000000, 0.000000, 0.001117) 44 O ( 0.000000, 0.000000, -0.133104) 45 O ( 0.000000, 0.000000, -0.132603) 46 O ( 0.000000, 0.000000, -0.130126) 47 Ru ( 0.000000, 0.000000, 0.157671) 48 Ru ( 0.000000, 0.000000, -0.548507) 49 Ru ( 0.000000, 0.000000, 0.069199) 50 Ru ( 0.000000, 0.000000, -0.034626) 51 Ru ( 0.000000, 0.000000, 0.001924) 52 Ru ( 0.000000, 0.000000, 0.013839) 53 Ru ( 0.000000, 0.000000, -0.012283) 54 Ru ( 0.000000, 0.000000, 0.155570) 55 Ru ( 0.000000, 0.000000, -0.527721) 56 Ru ( 0.000000, 0.000000, 0.069248) 57 Ru ( 0.000000, 0.000000, -0.032712) 58 Ru ( 0.000000, 0.000000, 0.002117) 59 Ru ( 0.000000, 0.000000, 0.024104) 60 Ru ( 0.000000, 0.000000, -0.012118) 61 Ru ( 0.000000, 0.000000, 0.143606) 62 Ru ( 0.000000, 0.000000, -0.531558) 63 Ru ( 0.000000, 0.000000, 0.065535) 64 Ru ( 0.000000, 0.000000, -0.032814) 65 Ru ( 0.000000, 0.000000, -0.000339) 66 Ru ( 0.000000, 0.000000, 0.025842) 67 Ru ( 0.000000, 0.000000, -0.008936) 68 O ( 0.000000, 0.000000, -0.002686) 69 O ( 0.000000, 0.000000, -0.004671) 70 O ( 0.000000, 0.000000, -0.004843) 71 O ( 0.000000, 0.000000, 0.001202) 72 Ni ( 0.000000, 0.000000, 0.038447) 73 Ni ( 0.000000, 0.000000, 0.037749) 74 Ni ( 0.000000, 0.000000, 0.036568) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +370.584550 Potential: -531.428014 External: +0.000000 XC: -385.891334 Entropy (-ST): -1.790872 Local: +24.860387 -------------------------- Free energy: -523.665284 Extrapolated: -522.769847 Dipole-layer corrected work functions: 5.656964, 7.204281 eV Spin contamination: 1.371388 electrons Fermi level: -6.43062 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51267 0.23144 -6.56215 0.26280 0 344 -6.45528 0.18711 -6.49779 0.22063 0 345 -6.40175 0.14277 -6.46963 0.19876 0 346 -6.35941 0.10971 -6.46128 0.19201 1 343 -6.43497 0.17029 -6.50073 0.22281 1 344 -6.37992 0.12530 -6.46004 0.19101 1 345 -6.36082 0.11075 -6.44384 0.17767 1 346 -6.33403 0.09190 -6.36627 0.11481 No gap Forces in eV/Ang: 0 O -0.00014 -0.00024 -0.39039 1 O -0.00007 -0.00865 0.39469 2 O -0.47450 -0.00028 -0.67221 3 O 0.47449 -0.00022 -0.67213 4 O 0.00048 -0.00488 -0.00090 5 O -0.00141 0.00200 0.55538 6 O -0.02652 0.00036 -0.07531 7 O 0.02647 0.00009 -0.07641 8 O 0.00357 0.00116 -0.00634 9 O 0.00066 -0.00644 -0.06271 10 O -0.00873 -0.00126 0.00796 11 O 0.00490 -0.00119 0.00850 12 O 0.00203 -0.00650 -0.07525 13 O -0.03124 -0.00434 -0.03746 14 O -0.00016 -0.00247 -0.39018 15 O 0.00026 0.01099 0.39259 16 O -0.47158 -0.00148 -0.67007 17 O 0.47172 -0.00138 -0.66990 18 O 0.00024 0.00810 -0.01584 19 O -0.00138 -0.01945 0.55584 20 O -0.04178 0.00107 -0.05726 21 O 0.04102 -0.00006 -0.06059 22 O 0.00251 -0.00413 -0.00580 23 O 0.00090 0.00088 -0.05970 24 O 0.01595 0.00495 -0.00106 25 O -0.01536 0.00367 0.00278 26 O 0.00318 0.00461 -0.07977 27 O -0.00666 -0.02433 0.00509 28 O 0.02239 -0.02524 0.01356 29 O -0.00012 -0.00083 -0.39040 30 O 0.00131 -0.00130 0.38698 31 O -0.47210 0.00166 -0.67037 32 O 0.47215 0.00151 -0.67023 33 O -0.00142 -0.00251 0.00449 34 O -0.00182 -0.00567 0.51505 35 O -0.03892 -0.00412 -0.06046 36 O 0.03848 -0.00277 -0.06308 37 O 0.00202 0.00315 0.03773 38 O 0.00440 -0.00272 0.04108 39 O 0.01413 -0.00750 0.00046 40 O -0.01272 -0.00628 0.00313 41 O 0.00328 0.00275 0.07517 42 O -0.01104 0.01658 -0.00110 43 O 0.01523 0.02065 0.00442 44 O 0.00005 0.00305 1.48391 45 O 0.00008 -0.00318 1.48343 46 O 0.00002 0.00069 1.48376 47 Ru 0.00004 -0.00014 1.65994 48 Ru -0.00005 0.00086 -2.43228 49 Ru -0.00002 0.02365 0.41046 50 Ru 0.00029 0.00167 -0.28570 51 Ru 0.00037 0.01309 -0.00453 52 Ru 0.00071 0.00826 0.00496 53 Ru 0.00352 0.03172 -0.00818 54 Ru 0.00004 0.00005 1.65962 55 Ru -0.00070 0.00395 -2.41206 56 Ru -0.00090 -0.03318 0.42265 57 Ru 0.00112 -0.00845 -0.29672 58 Ru 0.00051 -0.01531 -0.00690 59 Ru -0.00046 0.00825 0.00660 60 Ru 0.00129 -0.02984 -0.00908 61 Ru 0.00002 0.00002 1.65803 62 Ru -0.00038 -0.00496 -2.41646 63 Ru -0.00445 0.00307 0.44649 64 Ru 0.00082 0.01167 -0.29653 65 Ru -0.00171 -0.00143 -0.00257 66 Ru 0.00063 -0.01573 -0.00358 67 Ru -0.00156 -0.00305 -0.01640 68 O 0.00918 -0.00172 -0.05046 69 O 0.01954 -0.00866 0.00618 70 O -0.00046 0.00543 -0.00307 71 O 0.01338 -0.00618 -0.03492 72 Ni -0.00081 0.02115 -0.05957 73 Ni -0.00108 -0.02453 -0.05774 74 Ni -0.00202 -0.00662 0.00442 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197205 0.000269 20.163513 ( 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 -0.001858 -0.004840 23.339470 ( 0.0000, 0.0000, 0.0000) 9 O 3.197042 -0.001602 22.686857 ( 0.0000, 0.0000, 0.0000) 10 O 1.246378 1.550730 21.414956 ( 0.0000, 0.0000, 0.0000) 11 O 5.147461 1.550757 21.414423 ( 0.0000, 0.0000, 0.0000) 12 O -0.005674 -0.014082 25.722834 ( 0.0000, 0.0000, 0.0000) 13 O 4.407869 1.553602 24.590618 ( 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 3.197017 3.105973 20.165599 ( 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 -0.001379 3.108706 23.338597 ( 0.0000, 0.0000, 0.0000) 23 O 3.196979 3.107030 22.681062 ( 0.0000, 0.0000, 0.0000) 24 O 1.243805 4.658692 21.412746 ( 0.0000, 0.0000, 0.0000) 25 O 5.149580 4.658874 21.412861 ( 0.0000, 0.0000, 0.0000) 26 O -0.003802 3.115608 25.722301 ( 0.0000, 0.0000, 0.0000) 27 O 4.409193 4.671458 24.572041 ( 0.0000, 0.0000, 0.0000) 28 O 1.981585 4.669638 24.567338 ( 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 3.195414 6.216645 20.170477 ( 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 -0.001429 6.215429 23.334806 ( 0.0000, 0.0000, 0.0000) 38 O 3.196146 6.215986 22.650663 ( 0.0000, 0.0000, 0.0000) 39 O 1.244090 7.771833 21.413037 ( 0.0000, 0.0000, 0.0000) 40 O 5.149406 7.771315 21.412883 ( 0.0000, 0.0000, 0.0000) 41 O -0.001981 6.215306 25.720838 ( 0.0000, 0.0000, 0.0000) 42 O 4.407571 7.753633 24.573849 ( 0.0000, 0.0000, 0.0000) 43 O 1.982305 7.758295 24.571715 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000970 -0.000967 21.451623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197042 1.551299 21.452032 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192914 -0.006279 24.892133 ( 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 -0.000990 3.104763 21.451394 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196348 4.657955 21.445168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193546 3.108531 24.890889 ( 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 -0.000960 6.215399 21.448499 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196571 7.775667 21.446708 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195395 6.213186 24.915911 ( 0.0000, 0.0000, 0.0000) 68 O 3.182785 6.203434 26.592062 ( 0.0000, 0.0000, 0.0000) 69 O 3.188548 3.134445 26.568644 ( 0.0000, 0.0000, 0.0000) 70 O 3.198407 -0.025033 26.570309 ( 0.0000, 0.0000, 0.0000) 71 O 1.977088 1.550982 24.594285 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002662 7.763669 24.573040 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002081 4.666438 24.572842 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003721 1.552406 24.579101 ( 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 09:38:19 -2.75 +inf -523.252490 3 1 -0.4970 iter: 2 09:39:23 -1.86 -2.27 -578.560707 4 1 -0.1282 iter: 3 09:40:27 -1.99 -1.29 -522.857933 4 1 -0.7569 iter: 4 09:41:31 -3.09 -2.60 -522.798587 3 1 -1.1886 iter: 5 09:42:35 -3.37 -2.76 -522.776567 3 1 -1.2595 iter: 6 09:43:39 -3.79 -3.13 -522.784555 3 1 -1.2870 iter: 7 09:44:43 -4.07 -3.17 -522.781018 3 1 -1.2093 iter: 8 09:45:47 -4.77 -3.25 -522.772286 3 1 -1.2208 iter: 9 09:46:50 -5.17 -3.46 -522.776410 2 1 -1.1962 iter: 10 09:47:54 -5.60 -3.69 -522.774028 2 1 -1.2014 iter: 11 09:48:57 -5.62 -3.67 -522.773849 3 1 -1.1908 iter: 12 09:50:01 -5.72 -3.77 -522.772304 2 1 -1.2063 iter: 13 09:51:04 -5.87 -3.66 -522.771662 2 1 -1.2062 iter: 14 09:52:07 -5.68 -3.83 -522.776743 2 1 -1.1733 iter: 15 09:53:11 -5.80 -3.58 -522.772021 2 1 -1.1906 iter: 16 09:54:14 -6.43 -3.87 -522.773890 2 1 -1.1808 iter: 17 09:55:18 -6.74 -4.09 -522.773478 2 1 -1.1824 iter: 18 09:56:21 -7.04 -4.37 -522.772969 2 1 -1.1851 iter: 19 09:57:25 -7.05 -4.35 -522.773781 2 1 -1.1824 iter: 20 09:58:28 -7.29 -4.42 -522.773571 2 1 -1.1811 iter: 21 09:59:31 -7.46 -4.52 -522.773537 2 1 -1.1817 Converged after 21 iterations. Dipole moment: (-57.241459, -44.444162, -0.508446) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.181316) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002841) 1 O ( 0.000000, 0.000000, -0.022051) 2 O ( 0.000000, 0.000000, 0.010087) 3 O ( 0.000000, 0.000000, 0.010084) 4 O ( 0.000000, 0.000000, 0.002176) 5 O ( 0.000000, 0.000000, -0.002351) 6 O ( 0.000000, 0.000000, 0.000872) 7 O ( 0.000000, 0.000000, 0.000887) 8 O ( 0.000000, 0.000000, 0.005877) 9 O ( 0.000000, 0.000000, 0.004467) 10 O ( 0.000000, 0.000000, -0.000766) 11 O ( 0.000000, 0.000000, -0.000768) 12 O ( 0.000000, 0.000000, 0.068839) 13 O ( 0.000000, 0.000000, 0.001262) 14 O ( 0.000000, 0.000000, 0.002784) 15 O ( 0.000000, 0.000000, -0.022033) 16 O ( 0.000000, 0.000000, 0.009687) 17 O ( 0.000000, 0.000000, 0.009682) 18 O ( 0.000000, 0.000000, 0.001923) 19 O ( 0.000000, 0.000000, -0.002346) 20 O ( 0.000000, 0.000000, 0.000897) 21 O ( 0.000000, 0.000000, 0.000900) 22 O ( 0.000000, 0.000000, 0.005745) 23 O ( 0.000000, 0.000000, 0.004555) 24 O ( 0.000000, 0.000000, -0.000654) 25 O ( 0.000000, 0.000000, -0.000665) 26 O ( 0.000000, 0.000000, 0.067471) 27 O ( 0.000000, 0.000000, 0.001163) 28 O ( 0.000000, 0.000000, 0.001145) 29 O ( 0.000000, 0.000000, 0.002580) 30 O ( 0.000000, 0.000000, -0.022007) 31 O ( 0.000000, 0.000000, 0.009742) 32 O ( 0.000000, 0.000000, 0.009739) 33 O ( 0.000000, 0.000000, 0.001156) 34 O ( 0.000000, 0.000000, -0.002340) 35 O ( 0.000000, 0.000000, 0.000880) 36 O ( 0.000000, 0.000000, 0.000887) 37 O ( 0.000000, 0.000000, 0.005199) 38 O ( 0.000000, 0.000000, 0.006049) 39 O ( 0.000000, 0.000000, -0.000662) 40 O ( 0.000000, 0.000000, -0.000672) 41 O ( 0.000000, 0.000000, 0.059166) 42 O ( 0.000000, 0.000000, 0.001185) 43 O ( 0.000000, 0.000000, 0.001159) 44 O ( 0.000000, 0.000000, -0.132417) 45 O ( 0.000000, 0.000000, -0.131915) 46 O ( 0.000000, 0.000000, -0.129748) 47 Ru ( 0.000000, 0.000000, 0.158015) 48 Ru ( 0.000000, 0.000000, -0.546572) 49 Ru ( 0.000000, 0.000000, 0.069496) 50 Ru ( 0.000000, 0.000000, -0.034689) 51 Ru ( 0.000000, 0.000000, 0.001938) 52 Ru ( 0.000000, 0.000000, 0.013686) 53 Ru ( 0.000000, 0.000000, -0.012852) 54 Ru ( 0.000000, 0.000000, 0.155961) 55 Ru ( 0.000000, 0.000000, -0.527053) 56 Ru ( 0.000000, 0.000000, 0.069554) 57 Ru ( 0.000000, 0.000000, -0.032865) 58 Ru ( 0.000000, 0.000000, 0.002125) 59 Ru ( 0.000000, 0.000000, 0.023314) 60 Ru ( 0.000000, 0.000000, -0.012657) 61 Ru ( 0.000000, 0.000000, 0.144791) 62 Ru ( 0.000000, 0.000000, -0.530768) 63 Ru ( 0.000000, 0.000000, 0.065916) 64 Ru ( 0.000000, 0.000000, -0.032960) 65 Ru ( 0.000000, 0.000000, -0.000463) 66 Ru ( 0.000000, 0.000000, 0.024885) 67 Ru ( 0.000000, 0.000000, -0.009524) 68 O ( 0.000000, 0.000000, -0.003033) 69 O ( 0.000000, 0.000000, -0.004903) 70 O ( 0.000000, 0.000000, -0.005095) 71 O ( 0.000000, 0.000000, 0.001257) 72 Ni ( 0.000000, 0.000000, 0.038135) 73 Ni ( 0.000000, 0.000000, 0.037439) 74 Ni ( 0.000000, 0.000000, 0.036340) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +371.646934 Potential: -532.292181 External: +0.000000 XC: -386.085183 Entropy (-ST): -1.788972 Local: +24.851379 -------------------------- Free energy: -523.668024 Extrapolated: -522.773537 Dipole-layer corrected work functions: 5.656707, 7.199287 eV Spin contamination: 1.369429 electrons Fermi level: -6.42800 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50935 0.23096 -6.56139 0.26383 0 344 -6.45151 0.18617 -6.49517 0.22063 0 345 -6.39681 0.14089 -6.46517 0.19729 0 346 -6.35702 0.10988 -6.45841 0.19182 1 343 -6.43285 0.17071 -6.50069 0.22471 1 344 -6.37748 0.12544 -6.45632 0.19011 1 345 -6.35865 0.11109 -6.44140 0.17782 1 346 -6.33074 0.09145 -6.36405 0.11512 No gap Forces in eV/Ang: 0 O -0.00012 -0.00258 -0.39070 1 O -0.00009 -0.00665 0.39272 2 O -0.47445 -0.00031 -0.67118 3 O 0.47440 -0.00025 -0.67111 4 O 0.00043 -0.00511 -0.00094 5 O -0.00147 -0.00316 0.53472 6 O -0.02842 0.00035 -0.07338 7 O 0.02841 0.00010 -0.07430 8 O -0.00397 0.01106 -0.00660 9 O -0.00082 0.00057 -0.02039 10 O -0.00237 0.00068 0.00595 11 O 0.00067 0.00028 0.00662 12 O -0.01790 0.04347 -0.00274 13 O -0.01124 -0.00604 -0.07685 14 O -0.00013 -0.00022 -0.39046 15 O 0.00024 0.00918 0.39045 16 O -0.47187 -0.00138 -0.66943 17 O 0.47203 -0.00128 -0.66925 18 O 0.00028 0.00424 -0.01147 19 O -0.00149 -0.01496 0.53608 20 O -0.04138 0.00081 -0.05904 21 O 0.04056 -0.00052 -0.06263 22 O -0.00243 -0.01763 -0.01141 23 O -0.00536 0.00266 0.00888 24 O -0.00015 -0.00022 -0.00840 25 O -0.00085 -0.00109 -0.00880 26 O -0.00309 -0.04265 -0.01495 27 O 0.00361 -0.03700 0.00011 28 O 0.00337 -0.03246 0.00977 29 O -0.00015 -0.00098 -0.39136 30 O 0.00147 -0.00139 0.38434 31 O -0.47237 0.00158 -0.66977 32 O 0.47244 0.00142 -0.66961 33 O 0.00227 -0.00124 -0.00063 34 O -0.00156 -0.00621 0.52424 35 O -0.03845 -0.00368 -0.06209 36 O 0.03791 -0.00216 -0.06499 37 O 0.00136 0.00091 -0.02647 38 O 0.00689 -0.00223 0.04482 39 O -0.00039 -0.00441 -0.00555 40 O 0.00025 -0.00416 -0.00563 41 O 0.00457 0.00072 -0.00642 42 O 0.00399 0.03450 -0.00058 43 O -0.00145 0.03539 0.00402 44 O 0.00005 0.00270 1.48765 45 O 0.00010 -0.00288 1.48713 46 O 0.00001 0.00068 1.48791 47 Ru 0.00005 -0.00039 1.66070 48 Ru -0.00001 0.00094 -2.42933 49 Ru 0.00002 0.01903 0.41213 50 Ru 0.00021 0.00194 -0.30027 51 Ru 0.00032 -0.01117 -0.01116 52 Ru 0.00068 0.00672 -0.02574 53 Ru 0.00476 -0.00645 -0.03351 54 Ru 0.00005 0.00032 1.66039 55 Ru -0.00073 0.00325 -2.41164 56 Ru -0.00091 -0.02868 0.42355 57 Ru 0.00117 -0.00371 -0.30270 58 Ru 0.00051 0.00874 -0.01400 59 Ru -0.00021 0.01725 0.00706 60 Ru 0.00257 0.00840 -0.02906 61 Ru 0.00003 0.00000 1.66007 62 Ru -0.00043 -0.00438 -2.41615 63 Ru -0.00502 0.00335 0.43766 64 Ru 0.00087 0.00692 -0.30259 65 Ru -0.00143 -0.00216 -0.00540 66 Ru 0.00031 -0.02539 -0.00141 67 Ru 0.00159 -0.00212 -0.03442 68 O 0.01550 -0.00021 -0.03080 69 O 0.02646 0.01089 -0.00330 70 O -0.00114 -0.01917 -0.01048 71 O -0.00888 -0.00948 -0.03304 72 Ni 0.00053 0.01783 -0.00006 73 Ni -0.00020 -0.02383 0.00049 74 Ni -0.00254 -0.00751 0.00107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197230 -0.000304 20.163639 ( 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 -0.001810 -0.005245 23.335448 ( 0.0000, 0.0000, 0.0000) 9 O 3.197149 -0.001415 22.683284 ( 0.0000, 0.0000, 0.0000) 10 O 1.246010 1.550753 21.412781 ( 0.0000, 0.0000, 0.0000) 11 O 5.147906 1.550752 21.412215 ( 0.0000, 0.0000, 0.0000) 12 O -0.006239 -0.013160 25.717651 ( 0.0000, 0.0000, 0.0000) 13 O 4.407141 1.553448 24.585700 ( 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 3.197063 3.106517 20.165607 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001347 3.108932 23.334450 ( 0.0000, 0.0000, 0.0000) 23 O 3.197121 3.106897 22.678102 ( 0.0000, 0.0000, 0.0000) 24 O 1.244221 4.659305 21.412079 ( 0.0000, 0.0000, 0.0000) 25 O 5.149311 4.659625 21.412154 ( 0.0000, 0.0000, 0.0000) 26 O -0.003713 3.113668 25.717014 ( 0.0000, 0.0000, 0.0000) 27 O 4.409463 4.669397 24.571754 ( 0.0000, 0.0000, 0.0000) 28 O 1.982089 4.667617 24.566973 ( 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 3.195255 6.216615 20.168723 ( 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 -0.001134 6.215327 23.334023 ( 0.0000, 0.0000, 0.0000) 38 O 3.196348 6.215816 22.655753 ( 0.0000, 0.0000, 0.0000) 39 O 1.244488 7.770825 21.412380 ( 0.0000, 0.0000, 0.0000) 40 O 5.149104 7.770117 21.412203 ( 0.0000, 0.0000, 0.0000) 41 O -0.001671 6.215263 25.719254 ( 0.0000, 0.0000, 0.0000) 42 O 4.407631 7.755046 24.573096 ( 0.0000, 0.0000, 0.0000) 43 O 1.982666 7.759971 24.571044 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000918 -0.001507 21.448965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197155 1.551414 21.450499 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192902 -0.006172 24.891764 ( 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 -0.000910 3.105095 21.448745 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196413 4.659076 21.445233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193665 3.108036 24.890864 ( 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 -0.000879 6.215237 21.447902 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196603 7.774306 21.446653 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195769 6.212952 24.912560 ( 0.0000, 0.0000, 0.0000) 68 O 3.183349 6.203601 26.588782 ( 0.0000, 0.0000, 0.0000) 69 O 3.189266 3.129430 26.568564 ( 0.0000, 0.0000, 0.0000) 70 O 3.198278 -0.021101 26.569842 ( 0.0000, 0.0000, 0.0000) 71 O 1.977266 1.550828 24.590824 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002503 7.763639 24.570191 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001832 4.666103 24.570138 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003724 1.552187 24.574614 ( 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 10:01:52 -3.14 +inf -522.836654 3 1 -0.9951 iter: 2 10:02:55 -2.77 -2.74 -529.478418 2 1 -1.0299 iter: 3 10:03:59 -2.86 -1.65 -522.770602 3 1 -1.2059 iter: 4 10:05:03 -3.55 -3.23 -522.791266 3 1 -1.1652 iter: 5 10:06:06 -4.15 -3.09 -522.784534 3 1 -1.1830 iter: 6 10:07:10 -4.65 -3.45 -522.777475 2 1 -1.2064 iter: 7 10:08:13 -5.09 -3.73 -522.777654 2 1 -1.2056 iter: 8 10:09:16 -5.46 -3.80 -522.776402 2 1 -1.1954 iter: 9 10:10:19 -5.83 -3.95 -522.776808 2 1 -1.1898 iter: 10 10:11:22 -6.00 -3.98 -522.775621 2 1 -1.1966 iter: 11 10:12:26 -6.00 -3.90 -522.776960 2 1 -1.1823 iter: 12 10:13:30 -6.33 -3.96 -522.775140 2 1 -1.1840 iter: 13 10:14:33 -6.82 -4.29 -522.775621 2 1 -1.1852 iter: 14 10:15:37 -6.85 -4.42 -522.775548 2 1 -1.1829 iter: 15 10:16:41 -7.07 -4.37 -522.775810 2 1 -1.1813 iter: 16 10:17:44 -7.44 -4.38 -522.775486 2 1 -1.1819 Converged after 16 iterations. Dipole moment: (-57.270830, -44.782085, -0.508257) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.182128) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002918) 1 O ( 0.000000, 0.000000, -0.022108) 2 O ( 0.000000, 0.000000, 0.010163) 3 O ( 0.000000, 0.000000, 0.010161) 4 O ( 0.000000, 0.000000, 0.002065) 5 O ( 0.000000, 0.000000, -0.002360) 6 O ( 0.000000, 0.000000, 0.000887) 7 O ( 0.000000, 0.000000, 0.000903) 8 O ( 0.000000, 0.000000, 0.005852) 9 O ( 0.000000, 0.000000, 0.004519) 10 O ( 0.000000, 0.000000, -0.000769) 11 O ( 0.000000, 0.000000, -0.000771) 12 O ( 0.000000, 0.000000, 0.069554) 13 O ( 0.000000, 0.000000, 0.001290) 14 O ( 0.000000, 0.000000, 0.002862) 15 O ( 0.000000, 0.000000, -0.022088) 16 O ( 0.000000, 0.000000, 0.009788) 17 O ( 0.000000, 0.000000, 0.009782) 18 O ( 0.000000, 0.000000, 0.001832) 19 O ( 0.000000, 0.000000, -0.002354) 20 O ( 0.000000, 0.000000, 0.000900) 21 O ( 0.000000, 0.000000, 0.000903) 22 O ( 0.000000, 0.000000, 0.005715) 23 O ( 0.000000, 0.000000, 0.004615) 24 O ( 0.000000, 0.000000, -0.000666) 25 O ( 0.000000, 0.000000, -0.000678) 26 O ( 0.000000, 0.000000, 0.068188) 27 O ( 0.000000, 0.000000, 0.001203) 28 O ( 0.000000, 0.000000, 0.001181) 29 O ( 0.000000, 0.000000, 0.002653) 30 O ( 0.000000, 0.000000, -0.022047) 31 O ( 0.000000, 0.000000, 0.009843) 32 O ( 0.000000, 0.000000, 0.009839) 33 O ( 0.000000, 0.000000, 0.001241) 34 O ( 0.000000, 0.000000, -0.002389) 35 O ( 0.000000, 0.000000, 0.000884) 36 O ( 0.000000, 0.000000, 0.000891) 37 O ( 0.000000, 0.000000, 0.005220) 38 O ( 0.000000, 0.000000, 0.005781) 39 O ( 0.000000, 0.000000, -0.000675) 40 O ( 0.000000, 0.000000, -0.000686) 41 O ( 0.000000, 0.000000, 0.059833) 42 O ( 0.000000, 0.000000, 0.001226) 43 O ( 0.000000, 0.000000, 0.001198) 44 O ( 0.000000, 0.000000, -0.132325) 45 O ( 0.000000, 0.000000, -0.131838) 46 O ( 0.000000, 0.000000, -0.130043) 47 Ru ( 0.000000, 0.000000, 0.159710) 48 Ru ( 0.000000, 0.000000, -0.547398) 49 Ru ( 0.000000, 0.000000, 0.069921) 50 Ru ( 0.000000, 0.000000, -0.034851) 51 Ru ( 0.000000, 0.000000, 0.001930) 52 Ru ( 0.000000, 0.000000, 0.013751) 53 Ru ( 0.000000, 0.000000, -0.013228) 54 Ru ( 0.000000, 0.000000, 0.157677) 55 Ru ( 0.000000, 0.000000, -0.529861) 56 Ru ( 0.000000, 0.000000, 0.069967) 57 Ru ( 0.000000, 0.000000, -0.033085) 58 Ru ( 0.000000, 0.000000, 0.002116) 59 Ru ( 0.000000, 0.000000, 0.022459) 60 Ru ( 0.000000, 0.000000, -0.013008) 61 Ru ( 0.000000, 0.000000, 0.147121) 62 Ru ( 0.000000, 0.000000, -0.533490) 63 Ru ( 0.000000, 0.000000, 0.066509) 64 Ru ( 0.000000, 0.000000, -0.033172) 65 Ru ( 0.000000, 0.000000, -0.000566) 66 Ru ( 0.000000, 0.000000, 0.023781) 67 Ru ( 0.000000, 0.000000, -0.010166) 68 O ( 0.000000, 0.000000, -0.003413) 69 O ( 0.000000, 0.000000, -0.005052) 70 O ( 0.000000, 0.000000, -0.005255) 71 O ( 0.000000, 0.000000, 0.001290) 72 Ni ( 0.000000, 0.000000, 0.038011) 73 Ni ( 0.000000, 0.000000, 0.037293) 74 Ni ( 0.000000, 0.000000, 0.036379) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.364772 Potential: -532.879236 External: +0.000000 XC: -386.216194 Entropy (-ST): -1.787854 Local: +24.849099 -------------------------- Free energy: -523.669413 Extrapolated: -522.775486 Dipole-layer corrected work functions: 5.655955, 7.197962 eV Spin contamination: 1.378063 electrons Fermi level: -6.42696 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50795 0.23070 -6.56104 0.26421 0 344 -6.44999 0.18577 -6.49379 0.22037 0 345 -6.39462 0.13995 -6.46338 0.19669 0 346 -6.35651 0.11027 -6.45757 0.19198 1 343 -6.43196 0.17083 -6.50197 0.22640 1 344 -6.37626 0.12530 -6.45500 0.18988 1 345 -6.35799 0.11137 -6.44031 0.17778 1 346 -6.32960 0.09139 -6.36304 0.11514 No gap Forces in eV/Ang: 0 O -0.00012 -0.00278 -0.38805 1 O -0.00010 -0.00495 0.39036 2 O -0.47515 -0.00029 -0.66964 3 O 0.47508 -0.00023 -0.66957 4 O 0.00035 -0.00108 0.00121 5 O -0.00140 -0.00834 0.51805 6 O -0.02996 0.00023 -0.07071 7 O 0.02996 0.00002 -0.07149 8 O -0.00619 0.01594 -0.00037 9 O -0.00315 -0.00045 -0.00007 10 O 0.00092 0.00004 0.01146 11 O -0.00213 -0.00051 0.01124 12 O -0.01806 0.04428 0.00689 13 O -0.00867 -0.00630 -0.07932 14 O -0.00012 -0.00019 -0.38778 15 O 0.00022 0.00733 0.38828 16 O -0.47284 -0.00126 -0.66825 17 O 0.47301 -0.00114 -0.66806 18 O 0.00017 0.00054 -0.01113 19 O -0.00132 -0.01059 0.51861 20 O -0.03981 -0.00011 -0.06034 21 O 0.03897 -0.00172 -0.06407 22 O -0.00310 -0.01930 0.00379 23 O -0.00746 0.00198 0.01486 24 O -0.00162 0.00014 -0.00805 25 O -0.00028 -0.00133 -0.00877 26 O -0.00069 -0.03239 0.01025 27 O 0.00797 -0.03005 0.00212 28 O -0.00245 -0.02232 0.01450 29 O -0.00017 -0.00104 -0.38926 30 O 0.00158 -0.00121 0.38387 31 O -0.47334 0.00143 -0.66855 32 O 0.47341 0.00126 -0.66838 33 O 0.00632 -0.00146 0.01572 34 O -0.00118 -0.00679 0.51846 35 O -0.03703 -0.00268 -0.06326 36 O 0.03647 -0.00093 -0.06636 37 O 0.00127 -0.00052 -0.02027 38 O 0.00328 0.00191 0.01386 39 O -0.00184 -0.00523 -0.00475 40 O 0.00027 -0.00444 -0.00575 41 O 0.00440 -0.00034 -0.00962 42 O 0.00903 0.03385 0.00390 43 O -0.00716 0.03256 0.00747 44 O 0.00005 0.00263 1.48855 45 O 0.00009 -0.00280 1.48816 46 O 0.00001 0.00067 1.48948 47 Ru 0.00005 -0.00041 1.66202 48 Ru 0.00002 0.00086 -2.42472 49 Ru 0.00002 0.01377 0.41403 50 Ru 0.00018 0.00201 -0.31009 51 Ru -0.00018 -0.01129 -0.00013 52 Ru -0.00037 0.00886 -0.02097 53 Ru 0.00457 0.00270 -0.03409 54 Ru 0.00005 0.00034 1.66175 55 Ru -0.00075 0.00252 -2.41022 56 Ru -0.00087 -0.02277 0.42466 57 Ru 0.00118 -0.00117 -0.30902 58 Ru -0.00027 0.00907 -0.00355 59 Ru -0.00026 0.02676 0.01211 60 Ru 0.00083 -0.00151 -0.02863 61 Ru 0.00003 -0.00000 1.66204 62 Ru -0.00046 -0.00356 -2.41445 63 Ru -0.00541 0.00266 0.42836 64 Ru 0.00089 0.00454 -0.30871 65 Ru -0.00134 -0.00234 -0.01099 66 Ru 0.00042 -0.03655 0.00397 67 Ru 0.00190 -0.00068 -0.04980 68 O 0.02566 0.00456 -0.03187 69 O 0.02354 0.00739 -0.00234 70 O 0.00152 -0.02122 -0.00659 71 O 0.00166 -0.00812 -0.04989 72 Ni -0.00020 0.02709 0.01188 73 Ni -0.00087 -0.03265 0.01147 74 Ni -0.00372 -0.00793 -0.00345 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O RuO Ni 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 3.197295 -0.001622 20.163853 ( 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 -0.001815 -0.005285 23.327695 ( 0.0000, 0.0000, 0.0000) 9 O 3.197306 -0.000929 22.675742 ( 0.0000, 0.0000, 0.0000) 10 O 1.245360 1.550844 21.408107 ( 0.0000, 0.0000, 0.0000) 11 O 5.148776 1.550765 21.407449 ( 0.0000, 0.0000, 0.0000) 12 O -0.008101 -0.009903 25.707192 ( 0.0000, 0.0000, 0.0000) 13 O 4.405977 1.552875 24.572814 ( 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 3.197169 3.107675 20.165266 ( 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 -0.001316 3.108415 23.326650 ( 0.0000, 0.0000, 0.0000) 23 O 3.197181 3.106601 22.672393 ( 0.0000, 0.0000, 0.0000) 24 O 1.244894 4.660546 21.410119 ( 0.0000, 0.0000, 0.0000) 25 O 5.148883 4.661107 21.410021 ( 0.0000, 0.0000, 0.0000) 26 O -0.003625 3.108423 25.706739 ( 0.0000, 0.0000, 0.0000) 27 O 4.410420 4.663774 24.571085 ( 0.0000, 0.0000, 0.0000) 28 O 1.982880 4.662371 24.566563 ( 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 3.195090 6.216502 20.165294 ( 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 -0.000439 6.215027 23.330938 ( 0.0000, 0.0000, 0.0000) 38 O 3.196880 6.215532 22.667208 ( 0.0000, 0.0000, 0.0000) 39 O 1.245140 7.768516 21.410589 ( 0.0000, 0.0000, 0.0000) 40 O 5.148595 7.767418 21.410293 ( 0.0000, 0.0000, 0.0000) 41 O -0.000862 6.215106 25.714102 ( 0.0000, 0.0000, 0.0000) 42 O 4.408265 7.759357 24.571523 ( 0.0000, 0.0000, 0.0000) 43 O 1.983027 7.764799 24.569772 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000792 -0.002922 21.443561 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197434 1.551987 21.446497 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193003 -0.005721 24.889921 ( 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 -0.000726 3.106001 21.443269 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196537 4.662063 21.445874 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193919 3.106716 24.890045 ( 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 -0.000746 6.214795 21.445798 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196666 7.770426 21.446778 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196698 6.212462 24.903570 ( 0.0000, 0.0000, 0.0000) 68 O 3.185438 6.204110 26.580551 ( 0.0000, 0.0000, 0.0000) 69 O 3.191655 3.118334 26.567901 ( 0.0000, 0.0000, 0.0000) 70 O 3.198029 -0.012987 26.568122 ( 0.0000, 0.0000, 0.0000) 71 O 1.977415 1.550288 24.581890 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002132 7.764833 24.565124 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001307 4.663895 24.565316 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003815 1.551445 24.563992 ( 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 10:20:04 -2.41 +inf -522.955574 3 1 -0.8533 iter: 2 10:21:07 -2.23 -2.51 -541.410947 3 1 -0.4582 iter: 3 10:22:10 -2.34 -1.45 -523.026564 3 1 -0.6834 iter: 4 10:23:13 -3.14 -2.42 -522.843901 3 1 -1.1153 iter: 5 10:24:17 -3.75 -2.74 -522.803407 3 1 -1.1579 iter: 6 10:25:20 -4.22 -3.09 -522.789487 3 1 -1.1996 iter: 7 10:26:24 -4.49 -3.35 -522.781441 3 1 -1.2056 iter: 8 10:27:27 -4.96 -3.50 -522.779361 2 1 -1.2145 iter: 9 10:28:31 -4.95 -3.49 -522.802679 3 1 -1.1161 iter: 10 10:29:35 -5.04 -3.04 -522.779874 2 1 -1.1526 iter: 11 10:30:39 -5.35 -3.61 -522.785098 3 1 -1.1205 iter: 12 10:31:43 -5.55 -3.27 -522.784331 3 1 -1.1289 iter: 13 10:32:47 -5.44 -3.44 -522.777690 3 1 -1.1624 iter: 14 10:33:50 -5.69 -3.86 -522.777199 2 1 -1.1755 iter: 15 10:34:53 -5.69 -3.90 -522.778106 2 1 -1.1731 iter: 16 10:35:56 -5.90 -4.13 -522.779433 2 1 -1.1631 iter: 17 10:36:59 -6.38 -3.85 -522.778094 2 1 -1.1746 iter: 18 10:38:02 -6.53 -4.00 -522.778527 2 1 -1.1678 iter: 19 10:39:05 -7.11 -4.03 -522.778796 2 1 -1.1665 iter: 20 10:40:09 -6.90 -4.12 -522.777935 2 1 -1.1740 iter: 21 10:41:13 -7.08 -4.37 -522.777724 2 1 -1.1797 iter: 22 10:42:17 -7.27 -4.20 -522.778419 2 1 -1.1776 iter: 23 10:43:20 -7.54 -4.52 -522.778302 2 1 -1.1750 Converged after 23 iterations. Dipole moment: (-57.290200, -45.641017, -0.507948) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.174829) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003028) 1 O ( 0.000000, 0.000000, -0.022163) 2 O ( 0.000000, 0.000000, 0.010161) 3 O ( 0.000000, 0.000000, 0.010158) 4 O ( 0.000000, 0.000000, 0.001802) 5 O ( 0.000000, 0.000000, -0.002369) 6 O ( 0.000000, 0.000000, 0.000901) 7 O ( 0.000000, 0.000000, 0.000920) 8 O ( 0.000000, 0.000000, 0.005739) 9 O ( 0.000000, 0.000000, 0.004573) 10 O ( 0.000000, 0.000000, -0.000784) 11 O ( 0.000000, 0.000000, -0.000791) 12 O ( 0.000000, 0.000000, 0.073384) 13 O ( 0.000000, 0.000000, 0.001340) 14 O ( 0.000000, 0.000000, 0.002976) 15 O ( 0.000000, 0.000000, -0.022140) 16 O ( 0.000000, 0.000000, 0.009841) 17 O ( 0.000000, 0.000000, 0.009836) 18 O ( 0.000000, 0.000000, 0.001651) 19 O ( 0.000000, 0.000000, -0.002364) 20 O ( 0.000000, 0.000000, 0.000883) 21 O ( 0.000000, 0.000000, 0.000886) 22 O ( 0.000000, 0.000000, 0.005600) 23 O ( 0.000000, 0.000000, 0.004650) 24 O ( 0.000000, 0.000000, -0.000708) 25 O ( 0.000000, 0.000000, -0.000720) 26 O ( 0.000000, 0.000000, 0.072073) 27 O ( 0.000000, 0.000000, 0.001266) 28 O ( 0.000000, 0.000000, 0.001235) 29 O ( 0.000000, 0.000000, 0.002767) 30 O ( 0.000000, 0.000000, -0.022059) 31 O ( 0.000000, 0.000000, 0.009893) 32 O ( 0.000000, 0.000000, 0.009889) 33 O ( 0.000000, 0.000000, 0.001514) 34 O ( 0.000000, 0.000000, -0.002443) 35 O ( 0.000000, 0.000000, 0.000873) 36 O ( 0.000000, 0.000000, 0.000879) 37 O ( 0.000000, 0.000000, 0.005178) 38 O ( 0.000000, 0.000000, 0.005103) 39 O ( 0.000000, 0.000000, -0.000714) 40 O ( 0.000000, 0.000000, -0.000730) 41 O ( 0.000000, 0.000000, 0.064744) 42 O ( 0.000000, 0.000000, 0.001296) 43 O ( 0.000000, 0.000000, 0.001256) 44 O ( 0.000000, 0.000000, -0.131994) 45 O ( 0.000000, 0.000000, -0.131602) 46 O ( 0.000000, 0.000000, -0.130670) 47 Ru ( 0.000000, 0.000000, 0.158984) 48 Ru ( 0.000000, 0.000000, -0.542955) 49 Ru ( 0.000000, 0.000000, 0.069846) 50 Ru ( 0.000000, 0.000000, -0.034447) 51 Ru ( 0.000000, 0.000000, 0.001303) 52 Ru ( 0.000000, 0.000000, 0.014015) 53 Ru ( 0.000000, 0.000000, -0.013539) 54 Ru ( 0.000000, 0.000000, 0.157062) 55 Ru ( 0.000000, 0.000000, -0.530705) 56 Ru ( 0.000000, 0.000000, 0.069834) 57 Ru ( 0.000000, 0.000000, -0.032929) 58 Ru ( 0.000000, 0.000000, 0.001494) 59 Ru ( 0.000000, 0.000000, 0.020865) 60 Ru ( 0.000000, 0.000000, -0.013275) 61 Ru ( 0.000000, 0.000000, 0.147942) 62 Ru ( 0.000000, 0.000000, -0.533780) 63 Ru ( 0.000000, 0.000000, 0.066885) 64 Ru ( 0.000000, 0.000000, -0.032996) 65 Ru ( 0.000000, 0.000000, -0.000961) 66 Ru ( 0.000000, 0.000000, 0.021657) 67 Ru ( 0.000000, 0.000000, -0.011340) 68 O ( 0.000000, 0.000000, -0.004080) 69 O ( 0.000000, 0.000000, -0.005059) 70 O ( 0.000000, 0.000000, -0.005265) 71 O ( 0.000000, 0.000000, 0.001352) 72 Ni ( 0.000000, 0.000000, 0.039098) 73 Ni ( 0.000000, 0.000000, 0.038344) 74 Ni ( 0.000000, 0.000000, 0.037701) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +373.442235 Potential: -533.724192 External: +0.000000 XC: -386.453647 Entropy (-ST): -1.785627 Local: +24.850115 -------------------------- Free energy: -523.671116 Extrapolated: -522.778302 Dipole-layer corrected work functions: 5.655902, 7.196974 eV Spin contamination: 1.387530 electrons Fermi level: -6.42644 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50764 0.23084 -6.56154 0.26477 0 344 -6.44857 0.18503 -6.49127 0.21888 0 345 -6.39348 0.13945 -6.46128 0.19541 0 346 -6.35589 0.11020 -6.45748 0.19233 1 343 -6.43104 0.17050 -6.50495 0.22893 1 344 -6.37545 0.12508 -6.45333 0.18894 1 345 -6.35807 0.11181 -6.43982 0.17780 1 346 -6.32898 0.09132 -6.36213 0.11485 No gap Forces in eV/Ang: 0 O -0.00015 -0.00354 -0.38854 1 O -0.00010 -0.00091 0.38643 2 O -0.47432 -0.00025 -0.66981 3 O 0.47424 -0.00019 -0.66974 4 O -0.00013 -0.00055 0.02163 5 O -0.00118 -0.01563 0.47798 6 O -0.03406 -0.00023 -0.06616 7 O 0.03408 -0.00037 -0.06681 8 O -0.00432 0.01541 0.04226 9 O -0.00688 -0.01608 0.01661 10 O 0.00281 -0.00485 0.02051 11 O -0.00506 -0.00327 0.01836 12 O -0.00900 0.02755 0.06597 13 O 0.05249 -0.00286 0.00379 14 O -0.00011 0.00027 -0.38831 15 O 0.00015 0.00274 0.38517 16 O -0.47287 -0.00082 -0.66944 17 O 0.47304 -0.00068 -0.66923 18 O -0.00013 0.00276 0.00674 19 O -0.00094 -0.00530 0.47628 20 O -0.03642 -0.00085 -0.06261 21 O 0.03559 -0.00279 -0.06634 22 O 0.00123 -0.01123 0.05042 23 O -0.01045 0.00666 0.00414 24 O 0.00279 -0.00815 -0.00171 25 O -0.00614 -0.01085 -0.00188 26 O -0.00043 -0.00153 0.07562 27 O 0.00175 0.01213 -0.00482 28 O -0.01234 0.01591 0.01112 29 O -0.00019 -0.00129 -0.38997 30 O 0.00170 -0.00064 0.38490 31 O -0.47328 0.00092 -0.66960 32 O 0.47338 0.00074 -0.66943 33 O 0.01362 -0.00306 0.02753 34 O -0.00060 -0.00798 0.49660 35 O -0.03452 -0.00172 -0.06496 36 O 0.03397 0.00026 -0.06815 37 O 0.00124 -0.00271 0.00992 38 O -0.00673 0.00181 -0.06786 39 O 0.00297 0.00433 -0.00078 40 O -0.00671 0.00882 -0.00222 41 O 0.00337 -0.00198 0.01046 42 O 0.01341 0.02006 0.00432 43 O -0.01611 0.00356 0.00679 44 O 0.00004 0.00182 1.48799 45 O 0.00006 -0.00188 1.48799 46 O 0.00003 0.00059 1.49051 47 Ru 0.00005 -0.00040 1.66227 48 Ru 0.00007 0.00048 -2.41974 49 Ru -0.00000 0.00017 0.41349 50 Ru 0.00008 0.00198 -0.33067 51 Ru -0.00099 -0.00415 0.00537 52 Ru -0.00207 0.00516 -0.00669 53 Ru 0.00290 0.02075 -0.02483 54 Ru 0.00005 0.00032 1.66213 55 Ru -0.00073 0.00013 -2.41398 56 Ru -0.00067 -0.00762 0.41995 57 Ru 0.00117 0.00363 -0.32611 58 Ru -0.00182 0.00105 0.00493 59 Ru 0.00012 0.00484 0.00809 60 Ru 0.00100 -0.02304 -0.02521 61 Ru 0.00004 -0.00002 1.66344 62 Ru -0.00050 -0.00080 -2.41691 63 Ru -0.00594 0.00092 0.41149 64 Ru 0.00097 0.00056 -0.32530 65 Ru -0.00146 -0.00195 -0.01527 66 Ru 0.00090 -0.00968 0.00312 67 Ru 0.00462 0.00441 -0.07317 68 O 0.03876 0.02000 -0.05588 69 O -0.00139 -0.00008 -0.00998 70 O 0.00657 -0.00950 -0.01459 71 O 0.03280 0.00394 -0.07398 72 Ni -0.00241 0.02838 0.00929 73 Ni -0.00190 -0.03078 0.00963 74 Ni -0.00558 -0.00357 0.01912 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O RuO Ni 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 3.197284 -0.001345 20.163897 ( 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 -0.001839 -0.004490 23.331465 ( 0.0000, 0.0000, 0.0000) 9 O 3.197201 -0.001069 22.678252 ( 0.0000, 0.0000, 0.0000) 10 O 1.245636 1.550827 21.409500 ( 0.0000, 0.0000, 0.0000) 11 O 5.148463 1.550781 21.408856 ( 0.0000, 0.0000, 0.0000) 12 O -0.008067 -0.009023 25.712572 ( 0.0000, 0.0000, 0.0000) 13 O 4.407261 1.552863 24.576256 ( 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 3.197140 3.107366 20.165203 ( 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 -0.001305 3.107587 23.330451 ( 0.0000, 0.0000, 0.0000) 23 O 3.196924 3.106688 22.674928 ( 0.0000, 0.0000, 0.0000) 24 O 1.244568 4.659915 21.410229 ( 0.0000, 0.0000, 0.0000) 25 O 5.149062 4.660340 21.410102 ( 0.0000, 0.0000, 0.0000) 26 O -0.003854 3.108309 25.712092 ( 0.0000, 0.0000, 0.0000) 27 O 4.410357 4.664926 24.571103 ( 0.0000, 0.0000, 0.0000) 28 O 1.982316 4.663574 24.566901 ( 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 3.195301 6.216481 20.166526 ( 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 -0.000620 6.215052 23.330391 ( 0.0000, 0.0000, 0.0000) 38 O 3.196797 6.215598 22.663905 ( 0.0000, 0.0000, 0.0000) 39 O 1.244835 7.769318 21.410767 ( 0.0000, 0.0000, 0.0000) 40 O 5.148802 7.768393 21.410450 ( 0.0000, 0.0000, 0.0000) 41 O -0.001002 6.215094 25.714147 ( 0.0000, 0.0000, 0.0000) 42 O 4.408528 7.758844 24.571987 ( 0.0000, 0.0000, 0.0000) 43 O 1.982494 7.763966 24.570264 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000817 -0.002689 21.445385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197383 1.552028 21.447105 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193102 -0.005971 24.889206 ( 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 -0.000769 3.105861 21.445048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196488 4.661262 21.445993 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193890 3.107205 24.889199 ( 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 -0.000834 6.214857 21.445637 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196645 7.771228 21.446826 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196520 6.212635 24.905083 ( 0.0000, 0.0000, 0.0000) 68 O 3.185482 6.204093 26.582025 ( 0.0000, 0.0000, 0.0000) 69 O 3.191575 3.121823 26.567281 ( 0.0000, 0.0000, 0.0000) 70 O 3.198127 -0.015946 26.567556 ( 0.0000, 0.0000, 0.0000) 71 O 1.977186 1.550352 24.584224 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002235 7.765424 24.567557 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001495 4.663397 24.567626 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003861 1.551469 24.568099 ( 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 10:45:40 -3.32 +inf -522.986184 3 1 -1.4536 iter: 2 10:46:43 -2.09 -2.39 -552.126472 4 1 +0.3762 iter: 3 10:47:47 -2.39 -1.39 -524.515276 4 1 +0.2167 iter: 4 10:48:50 -2.77 -2.00 -523.107331 3 1 -0.1153 iter: 5 10:49:53 -3.06 -2.36 -522.829996 3 1 -0.4772 iter: 6 10:50:57 -3.37 -2.68 -522.759594 3 1 -0.8782 iter: 7 10:52:00 -3.93 -3.40 -522.773967 2 1 -1.0414 iter: 8 10:53:03 -4.25 -3.66 -522.778092 2 1 -1.1237 iter: 9 10:54:06 -4.63 -3.57 -522.778339 2 1 -1.1872 iter: 10 10:55:10 -4.98 -3.39 -522.782078 3 1 -1.2212 iter: 11 10:56:13 -5.34 -3.41 -522.782247 2 1 -1.2272 iter: 12 10:57:17 -5.70 -3.56 -522.784195 2 1 -1.2123 iter: 13 10:58:20 -5.69 -3.56 -522.780341 2 1 -1.2283 iter: 14 10:59:24 -5.48 -3.52 -522.778888 2 1 -1.2287 iter: 15 11:00:27 -5.88 -3.59 -522.778587 2 1 -1.2192 iter: 16 11:01:30 -6.09 -3.77 -522.780293 2 1 -1.2005 iter: 17 11:02:33 -6.37 -4.12 -522.778336 2 1 -1.1985 iter: 18 11:03:36 -6.66 -4.15 -522.778744 2 1 -1.2040 iter: 19 11:04:39 -6.54 -3.96 -522.779673 2 1 -1.1946 iter: 20 11:05:43 -6.76 -4.19 -522.778471 2 1 -1.1967 iter: 21 11:06:47 -7.02 -4.42 -522.779197 2 1 -1.1937 iter: 22 11:07:51 -7.36 -4.36 -522.778877 2 1 -1.1941 iter: 23 11:08:55 -7.70 -4.65 -522.779038 2 1 -1.1930 Converged after 23 iterations. Dipole moment: (-57.246311, -45.530386, -0.508941) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.194476) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002965) 1 O ( 0.000000, 0.000000, -0.021853) 2 O ( 0.000000, 0.000000, 0.010117) 3 O ( 0.000000, 0.000000, 0.010114) 4 O ( 0.000000, 0.000000, 0.001704) 5 O ( 0.000000, 0.000000, -0.002362) 6 O ( 0.000000, 0.000000, 0.000912) 7 O ( 0.000000, 0.000000, 0.000929) 8 O ( 0.000000, 0.000000, 0.005748) 9 O ( 0.000000, 0.000000, 0.004671) 10 O ( 0.000000, 0.000000, -0.000757) 11 O ( 0.000000, 0.000000, -0.000765) 12 O ( 0.000000, 0.000000, 0.068737) 13 O ( 0.000000, 0.000000, 0.001329) 14 O ( 0.000000, 0.000000, 0.002917) 15 O ( 0.000000, 0.000000, -0.021834) 16 O ( 0.000000, 0.000000, 0.009831) 17 O ( 0.000000, 0.000000, 0.009826) 18 O ( 0.000000, 0.000000, 0.001567) 19 O ( 0.000000, 0.000000, -0.002357) 20 O ( 0.000000, 0.000000, 0.000903) 21 O ( 0.000000, 0.000000, 0.000906) 22 O ( 0.000000, 0.000000, 0.005622) 23 O ( 0.000000, 0.000000, 0.004743) 24 O ( 0.000000, 0.000000, -0.000695) 25 O ( 0.000000, 0.000000, -0.000704) 26 O ( 0.000000, 0.000000, 0.067624) 27 O ( 0.000000, 0.000000, 0.001267) 28 O ( 0.000000, 0.000000, 0.001237) 29 O ( 0.000000, 0.000000, 0.002731) 30 O ( 0.000000, 0.000000, -0.021796) 31 O ( 0.000000, 0.000000, 0.009880) 32 O ( 0.000000, 0.000000, 0.009877) 33 O ( 0.000000, 0.000000, 0.001372) 34 O ( 0.000000, 0.000000, -0.002411) 35 O ( 0.000000, 0.000000, 0.000895) 36 O ( 0.000000, 0.000000, 0.000900) 37 O ( 0.000000, 0.000000, 0.005233) 38 O ( 0.000000, 0.000000, 0.005229) 39 O ( 0.000000, 0.000000, -0.000700) 40 O ( 0.000000, 0.000000, -0.000716) 41 O ( 0.000000, 0.000000, 0.062063) 42 O ( 0.000000, 0.000000, 0.001298) 43 O ( 0.000000, 0.000000, 0.001258) 44 O ( 0.000000, 0.000000, -0.132761) 45 O ( 0.000000, 0.000000, -0.132423) 46 O ( 0.000000, 0.000000, -0.131626) 47 Ru ( 0.000000, 0.000000, 0.159078) 48 Ru ( 0.000000, 0.000000, -0.543306) 49 Ru ( 0.000000, 0.000000, 0.069720) 50 Ru ( 0.000000, 0.000000, -0.034191) 51 Ru ( 0.000000, 0.000000, 0.001800) 52 Ru ( 0.000000, 0.000000, 0.014424) 53 Ru ( 0.000000, 0.000000, -0.013984) 54 Ru ( 0.000000, 0.000000, 0.157266) 55 Ru ( 0.000000, 0.000000, -0.533606) 56 Ru ( 0.000000, 0.000000, 0.069686) 57 Ru ( 0.000000, 0.000000, -0.032884) 58 Ru ( 0.000000, 0.000000, 0.001964) 59 Ru ( 0.000000, 0.000000, 0.020506) 60 Ru ( 0.000000, 0.000000, -0.013683) 61 Ru ( 0.000000, 0.000000, 0.149340) 62 Ru ( 0.000000, 0.000000, -0.536259) 63 Ru ( 0.000000, 0.000000, 0.067284) 64 Ru ( 0.000000, 0.000000, -0.032946) 65 Ru ( 0.000000, 0.000000, -0.000063) 66 Ru ( 0.000000, 0.000000, 0.020981) 67 Ru ( 0.000000, 0.000000, -0.011924) 68 O ( 0.000000, 0.000000, -0.004487) 69 O ( 0.000000, 0.000000, -0.005428) 70 O ( 0.000000, 0.000000, -0.005653) 71 O ( 0.000000, 0.000000, 0.001337) 72 Ni ( 0.000000, 0.000000, 0.037331) 73 Ni ( 0.000000, 0.000000, 0.036672) 74 Ni ( 0.000000, 0.000000, 0.035802) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.899641 Potential: -533.299861 External: +0.000000 XC: -386.346145 Entropy (-ST): -1.785376 Local: +24.860015 -------------------------- Free energy: -523.671726 Extrapolated: -522.779038 Dipole-layer corrected work functions: 5.655474, 7.199556 eV Spin contamination: 1.372823 electrons Fermi level: -6.42752 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50833 0.23057 -6.56162 0.26422 0 344 -6.44982 0.18517 -6.49436 0.22039 0 345 -6.39456 0.13945 -6.46340 0.19626 0 346 -6.35730 0.11045 -6.45873 0.19247 1 343 -6.43222 0.17059 -6.50567 0.22867 1 344 -6.37551 0.12428 -6.45609 0.19032 1 345 -6.35895 0.11167 -6.44099 0.17787 1 346 -6.33001 0.09129 -6.36336 0.11497 No gap Forces in eV/Ang: 0 O -0.00016 -0.00251 -0.38761 1 O -0.00008 -0.00229 0.38693 2 O -0.47304 -0.00023 -0.66910 3 O 0.47297 -0.00017 -0.66903 4 O -0.00007 0.00179 0.01673 5 O -0.00116 -0.01129 0.49930 6 O -0.03300 -0.00026 -0.06696 7 O 0.03302 -0.00043 -0.06773 8 O -0.00388 0.01327 0.02041 9 O -0.00515 -0.01090 0.00556 10 O 0.00099 -0.00302 0.02110 11 O -0.00386 -0.00206 0.02053 12 O -0.00275 0.02896 0.02077 13 O 0.01589 -0.00154 -0.01772 14 O -0.00012 -0.00069 -0.38743 15 O 0.00017 0.00411 0.38571 16 O -0.47201 -0.00075 -0.66840 17 O 0.47217 -0.00062 -0.66821 18 O -0.00002 0.00007 0.00443 19 O -0.00097 -0.00942 0.49787 20 O -0.03739 0.00002 -0.06143 21 O 0.03662 -0.00161 -0.06486 22 O -0.00026 -0.01129 0.02724 23 O -0.00868 0.00610 0.00445 24 O 0.00274 -0.00779 -0.00041 25 O -0.00601 -0.01030 0.00042 26 O 0.00446 0.00401 0.03518 27 O 0.00256 -0.00015 -0.00556 28 O -0.00467 0.00352 0.00835 29 O -0.00015 -0.00128 -0.38786 30 O 0.00156 -0.00065 0.38518 31 O -0.47235 0.00084 -0.66857 32 O 0.47243 0.00067 -0.66841 33 O 0.00998 -0.00151 0.01456 34 O -0.00085 -0.00765 0.50122 35 O -0.03554 -0.00261 -0.06359 36 O 0.03506 -0.00090 -0.06644 37 O 0.00149 -0.00071 0.01798 38 O -0.00450 0.00322 -0.02930 39 O 0.00232 0.00257 0.00068 40 O -0.00544 0.00529 0.00001 41 O 0.00238 -0.00004 0.02062 42 O 0.00821 0.02270 0.00066 43 O -0.00862 0.01390 0.00245 44 O 0.00004 0.00122 1.49122 45 O 0.00007 -0.00120 1.49115 46 O 0.00002 0.00052 1.49245 47 Ru 0.00005 -0.00039 1.66102 48 Ru 0.00004 0.00047 -2.42027 49 Ru -0.00002 0.00437 0.41544 50 Ru 0.00009 0.00189 -0.31898 51 Ru -0.00081 0.00724 0.01360 52 Ru -0.00147 0.00282 0.00961 53 Ru 0.00341 0.02366 -0.00767 54 Ru 0.00004 0.00033 1.66087 55 Ru -0.00070 0.00079 -2.41388 56 Ru -0.00066 -0.01203 0.42195 57 Ru 0.00116 0.00260 -0.31951 58 Ru -0.00148 -0.00972 0.01377 59 Ru -0.00006 -0.02213 0.00085 60 Ru 0.00419 -0.02454 -0.00784 61 Ru 0.00004 -0.00004 1.66139 62 Ru -0.00046 -0.00143 -2.41656 63 Ru -0.00556 0.00103 0.42525 64 Ru 0.00096 0.00159 -0.31874 65 Ru -0.00167 -0.00068 -0.00437 66 Ru 0.00067 0.01799 -0.00260 67 Ru 0.00300 0.00509 -0.06627 68 O 0.04062 0.02048 -0.07065 69 O 0.00431 -0.00104 -0.01729 70 O 0.00449 -0.01467 -0.02112 71 O 0.02949 0.00074 -0.07131 72 Ni -0.00221 0.02388 -0.00386 73 Ni -0.00197 -0.02380 -0.00401 74 Ni -0.00134 -0.00192 0.01380 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O RuO Ni 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 3.197285 -0.001372 20.164175 ( 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 -0.001970 -0.003270 23.334149 ( 0.0000, 0.0000, 0.0000) 9 O 3.197044 -0.001298 22.679067 ( 0.0000, 0.0000, 0.0000) 10 O 1.245776 1.550792 21.410492 ( 0.0000, 0.0000, 0.0000) 11 O 5.148267 1.550776 21.409850 ( 0.0000, 0.0000, 0.0000) 12 O -0.008558 -0.007129 25.715514 ( 0.0000, 0.0000, 0.0000) 13 O 4.408530 1.552655 24.575803 ( 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 3.197133 3.107338 20.164988 ( 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 -0.001318 3.106187 23.333224 ( 0.0000, 0.0000, 0.0000) 23 O 3.196484 3.106881 22.676464 ( 0.0000, 0.0000, 0.0000) 24 O 1.244338 4.659407 21.409888 ( 0.0000, 0.0000, 0.0000) 25 O 5.149123 4.659693 21.409711 ( 0.0000, 0.0000, 0.0000) 26 O -0.003993 3.107316 25.715259 ( 0.0000, 0.0000, 0.0000) 27 O 4.410446 4.664338 24.570903 ( 0.0000, 0.0000, 0.0000) 28 O 1.981958 4.663208 24.567402 ( 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 3.195648 6.216406 20.167176 ( 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 -0.000613 6.215023 23.329439 ( 0.0000, 0.0000, 0.0000) 38 O 3.196819 6.215642 22.662898 ( 0.0000, 0.0000, 0.0000) 39 O 1.244626 7.769636 21.410573 ( 0.0000, 0.0000, 0.0000) 40 O 5.148888 7.768852 21.410208 ( 0.0000, 0.0000, 0.0000) 41 O -0.000899 6.215067 25.713475 ( 0.0000, 0.0000, 0.0000) 42 O 4.408998 7.760145 24.572139 ( 0.0000, 0.0000, 0.0000) 43 O 1.981960 7.764920 24.570600 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000824 -0.002706 21.446215 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197381 1.552279 21.446830 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193311 -0.005880 24.887907 ( 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 -0.000791 3.105818 21.445816 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196452 4.660533 21.446265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194009 3.107199 24.888025 ( 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 -0.000945 6.214804 21.445072 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196640 7.771643 21.446799 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196599 6.212814 24.903299 ( 0.0000, 0.0000, 0.0000) 68 O 3.186793 6.204553 26.580281 ( 0.0000, 0.0000, 0.0000) 69 O 3.192294 3.123204 26.566258 ( 0.0000, 0.0000, 0.0000) 70 O 3.198225 -0.017755 26.566235 ( 0.0000, 0.0000, 0.0000) 71 O 1.977397 1.550226 24.582810 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002288 7.766697 24.569112 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001613 4.662003 24.569094 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003949 1.551256 24.569811 ( 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 11:11:17 -3.47 +inf -523.156050 3 1 -1.5017 iter: 2 11:12:21 -1.84 -2.25 -574.204234 37 1 +0.3589 iter: 3 11:13:24 -2.18 -1.29 -525.360765 36 1 +0.2142 iter: 4 11:14:27 -2.75 -1.92 -523.726523 4 1 +0.2714 iter: 5 11:15:31 -3.19 -2.14 -523.673317 3 1 +0.6006 iter: 6 11:16:34 -3.13 -2.14 -523.074841 3 1 +0.4480 iter: 7 11:17:37 -3.19 -2.36 -522.700211 3 1 -0.4428 iter: 8 11:18:41 -3.41 -2.80 -522.813435 3 1 -1.0014 iter: 9 11:19:44 -3.38 -2.63 -522.816003 3 1 -1.1261 iter: 10 11:20:48 -3.76 -3.04 -522.822786 3 1 -1.2966 iter: 11 11:21:52 -4.02 -2.73 -522.814903 3 1 -1.3663 iter: 12 11:22:56 -4.13 -2.77 -522.831181 3 1 -1.1320 iter: 13 11:23:59 -3.92 -2.75 -522.785402 3 1 -1.1733 iter: 14 11:25:03 -4.68 -3.29 -522.779196 3 1 -1.1786 iter: 15 11:26:06 -5.21 -3.76 -522.785212 2 1 -1.1601 iter: 16 11:27:10 -5.60 -3.66 -522.778431 3 1 -1.1773 iter: 17 11:28:13 -6.12 -3.71 -522.779195 2 1 -1.1702 iter: 18 11:29:17 -6.38 -3.84 -522.778740 2 1 -1.1816 iter: 19 11:30:21 -6.35 -3.76 -522.778493 2 1 -1.1785 iter: 20 11:31:24 -6.24 -3.97 -522.777644 2 1 -1.1807 iter: 21 11:32:27 -6.18 -3.85 -522.780383 2 1 -1.1627 iter: 22 11:33:30 -6.57 -4.08 -522.778810 2 1 -1.1609 iter: 23 11:34:34 -6.82 -4.39 -522.779516 2 1 -1.1584 iter: 24 11:35:37 -6.77 -4.48 -522.779265 2 1 -1.1598 iter: 25 11:36:40 -7.11 -4.62 -522.778610 2 1 -1.1673 iter: 26 11:37:43 -7.67 -4.07 -522.778796 2 1 -1.1689 Converged after 26 iterations. Dipole moment: (-57.193496, -45.611997, -0.507994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.159800) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002970) 1 O ( 0.000000, 0.000000, -0.021881) 2 O ( 0.000000, 0.000000, 0.010126) 3 O ( 0.000000, 0.000000, 0.010123) 4 O ( 0.000000, 0.000000, 0.001736) 5 O ( 0.000000, 0.000000, -0.002383) 6 O ( 0.000000, 0.000000, 0.000912) 7 O ( 0.000000, 0.000000, 0.000927) 8 O ( 0.000000, 0.000000, 0.005555) 9 O ( 0.000000, 0.000000, 0.004538) 10 O ( 0.000000, 0.000000, -0.000775) 11 O ( 0.000000, 0.000000, -0.000783) 12 O ( 0.000000, 0.000000, 0.077020) 13 O ( 0.000000, 0.000000, 0.001420) 14 O ( 0.000000, 0.000000, 0.002927) 15 O ( 0.000000, 0.000000, -0.021867) 16 O ( 0.000000, 0.000000, 0.009872) 17 O ( 0.000000, 0.000000, 0.009866) 18 O ( 0.000000, 0.000000, 0.001627) 19 O ( 0.000000, 0.000000, -0.002379) 20 O ( 0.000000, 0.000000, 0.000909) 21 O ( 0.000000, 0.000000, 0.000912) 22 O ( 0.000000, 0.000000, 0.005446) 23 O ( 0.000000, 0.000000, 0.004593) 24 O ( 0.000000, 0.000000, -0.000721) 25 O ( 0.000000, 0.000000, -0.000727) 26 O ( 0.000000, 0.000000, 0.076062) 27 O ( 0.000000, 0.000000, 0.001355) 28 O ( 0.000000, 0.000000, 0.001326) 29 O ( 0.000000, 0.000000, 0.002777) 30 O ( 0.000000, 0.000000, -0.021853) 31 O ( 0.000000, 0.000000, 0.009917) 32 O ( 0.000000, 0.000000, 0.009914) 33 O ( 0.000000, 0.000000, 0.001340) 34 O ( 0.000000, 0.000000, -0.002395) 35 O ( 0.000000, 0.000000, 0.000904) 36 O ( 0.000000, 0.000000, 0.000909) 37 O ( 0.000000, 0.000000, 0.005033) 38 O ( 0.000000, 0.000000, 0.005177) 39 O ( 0.000000, 0.000000, -0.000723) 40 O ( 0.000000, 0.000000, -0.000739) 41 O ( 0.000000, 0.000000, 0.071286) 42 O ( 0.000000, 0.000000, 0.001387) 43 O ( 0.000000, 0.000000, 0.001345) 44 O ( 0.000000, 0.000000, -0.131455) 45 O ( 0.000000, 0.000000, -0.131173) 46 O ( 0.000000, 0.000000, -0.130289) 47 Ru ( 0.000000, 0.000000, 0.158478) 48 Ru ( 0.000000, 0.000000, -0.539646) 49 Ru ( 0.000000, 0.000000, 0.069575) 50 Ru ( 0.000000, 0.000000, -0.033875) 51 Ru ( 0.000000, 0.000000, 0.000942) 52 Ru ( 0.000000, 0.000000, 0.014222) 53 Ru ( 0.000000, 0.000000, -0.014633) 54 Ru ( 0.000000, 0.000000, 0.156821) 55 Ru ( 0.000000, 0.000000, -0.530620) 56 Ru ( 0.000000, 0.000000, 0.069491) 57 Ru ( 0.000000, 0.000000, -0.032760) 58 Ru ( 0.000000, 0.000000, 0.001081) 59 Ru ( 0.000000, 0.000000, 0.020141) 60 Ru ( 0.000000, 0.000000, -0.014347) 61 Ru ( 0.000000, 0.000000, 0.149977) 62 Ru ( 0.000000, 0.000000, -0.532869) 63 Ru ( 0.000000, 0.000000, 0.067441) 64 Ru ( 0.000000, 0.000000, -0.032824) 65 Ru ( 0.000000, 0.000000, -0.000582) 66 Ru ( 0.000000, 0.000000, 0.020436) 67 Ru ( 0.000000, 0.000000, -0.012605) 68 O ( 0.000000, 0.000000, -0.004711) 69 O ( 0.000000, 0.000000, -0.005683) 70 O ( 0.000000, 0.000000, -0.005893) 71 O ( 0.000000, 0.000000, 0.001418) 72 Ni ( 0.000000, 0.000000, 0.040420) 73 Ni ( 0.000000, 0.000000, 0.039868) 74 Ni ( 0.000000, 0.000000, 0.038647) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.537185 Potential: -532.972819 External: +0.000000 XC: -386.305313 Entropy (-ST): -1.787533 Local: +24.855918 -------------------------- Free energy: -523.672562 Extrapolated: -522.778796 Dipole-layer corrected work functions: 5.657670, 7.198881 eV Spin contamination: 1.407841 electrons Fermi level: -6.42828 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.50968 0.23099 -6.56389 0.26504 0 344 -6.45118 0.18567 -6.49242 0.21836 0 345 -6.39680 0.14065 -6.46378 0.19595 0 346 -6.35644 0.10926 -6.45877 0.19188 1 343 -6.43191 0.16969 -6.50591 0.22830 1 344 -6.37828 0.12585 -6.45672 0.19021 1 345 -6.35912 0.11123 -6.43924 0.17579 1 346 -6.33072 0.09126 -6.36477 0.11546 No gap Forces in eV/Ang: 0 O -0.00017 -0.00163 -0.38655 1 O -0.00005 -0.00299 0.38696 2 O -0.47397 -0.00019 -0.67082 3 O 0.47392 -0.00013 -0.67075 4 O -0.00022 0.00438 0.00992 5 O -0.00113 -0.00914 0.50437 6 O -0.03353 -0.00059 -0.06835 7 O 0.03351 -0.00077 -0.06918 8 O -0.00280 0.00008 -0.01678 9 O -0.00397 -0.00895 -0.00803 10 O 0.00110 -0.00226 0.01668 11 O -0.00346 -0.00137 0.01736 12 O 0.00831 0.02768 0.01871 13 O -0.01610 0.00048 -0.01420 14 O -0.00013 -0.00163 -0.38641 15 O 0.00019 0.00455 0.38593 16 O -0.47284 -0.00073 -0.67004 17 O 0.47299 -0.00060 -0.66986 18 O -0.00013 -0.00225 0.00303 19 O -0.00092 -0.01238 0.50232 20 O -0.03836 0.00031 -0.06284 21 O 0.03768 -0.00106 -0.06583 22 O -0.00092 0.00019 -0.00940 23 O -0.00649 0.00591 -0.00349 24 O 0.00482 -0.00702 0.00369 25 O -0.00794 -0.01003 0.00586 26 O 0.00583 0.00583 0.02153 27 O -0.00207 0.00520 -0.00329 28 O 0.00520 0.00601 0.00917 29 O -0.00012 -0.00137 -0.38667 30 O 0.00132 -0.00042 0.38515 31 O -0.47315 0.00078 -0.67016 32 O 0.47322 0.00062 -0.67002 33 O 0.00708 -0.00133 0.01068 34 O -0.00110 -0.00799 0.49593 35 O -0.03692 -0.00265 -0.06448 36 O 0.03656 -0.00118 -0.06690 37 O 0.00113 -0.00142 0.02504 38 O -0.00392 0.00266 -0.00688 39 O 0.00326 0.00167 0.00378 40 O -0.00561 0.00399 0.00404 41 O 0.00159 0.00058 0.03401 42 O 0.00027 0.01669 -0.00122 43 O 0.00416 0.00676 0.00141 44 O 0.00003 0.00120 1.47923 45 O 0.00005 -0.00116 1.47922 46 O 0.00004 0.00052 1.47996 47 Ru 0.00004 -0.00021 1.66854 48 Ru 0.00001 0.00036 -2.42976 49 Ru -0.00012 0.00535 0.41094 50 Ru 0.00015 0.00180 -0.31829 51 Ru -0.00119 0.01302 0.02111 52 Ru -0.00312 -0.00006 0.02067 53 Ru 0.00707 0.03331 -0.00876 54 Ru 0.00004 0.00016 1.66840 55 Ru -0.00063 0.00100 -2.42305 56 Ru -0.00067 -0.01225 0.41442 57 Ru 0.00113 0.00123 -0.32144 58 Ru -0.00180 -0.01582 0.02294 59 Ru -0.00043 -0.01208 -0.01253 60 Ru 0.00697 -0.03046 -0.00775 61 Ru 0.00003 -0.00006 1.66824 62 Ru -0.00040 -0.00152 -2.42497 63 Ru -0.00473 0.00015 0.42361 64 Ru 0.00094 0.00321 -0.32061 65 Ru -0.00067 -0.00076 0.00291 66 Ru 0.00019 0.01077 -0.01081 67 Ru -0.00162 0.00560 -0.06678 68 O 0.04064 0.02419 -0.06329 69 O 0.00491 -0.00648 -0.01266 70 O 0.00301 -0.00998 -0.01105 71 O 0.04794 0.00359 -0.06173 72 Ni -0.00141 0.01023 -0.02064 73 Ni -0.00030 -0.00493 -0.01965 74 Ni 0.00355 0.00400 0.01704 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O RuO Ni 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 3.197297 -0.001617 20.164937 ( 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 -0.002266 -0.001558 23.335748 ( 0.0000, 0.0000, 0.0000) 9 O 3.196722 -0.001809 22.678370 ( 0.0000, 0.0000, 0.0000) 10 O 1.245816 1.550669 21.411296 ( 0.0000, 0.0000, 0.0000) 11 O 5.148112 1.550709 21.410648 ( 0.0000, 0.0000, 0.0000) 12 O -0.009505 -0.002649 25.718187 ( 0.0000, 0.0000, 0.0000) 13 O 4.409818 1.552242 24.572154 ( 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 3.197142 3.107551 20.164679 ( 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 -0.001351 3.104103 23.335121 ( 0.0000, 0.0000, 0.0000) 23 O 3.195670 3.107258 22.677212 ( 0.0000, 0.0000, 0.0000) 24 O 1.244344 4.658814 21.409055 ( 0.0000, 0.0000, 0.0000) 25 O 5.148847 4.658879 21.408829 ( 0.0000, 0.0000, 0.0000) 26 O -0.004076 3.104544 25.718249 ( 0.0000, 0.0000, 0.0000) 27 O 4.410646 4.662577 24.570383 ( 0.0000, 0.0000, 0.0000) 28 O 1.981779 4.661857 24.568301 ( 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 3.196345 6.216219 20.167707 ( 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 -0.000410 6.214864 23.328171 ( 0.0000, 0.0000, 0.0000) 38 O 3.196851 6.215679 22.663629 ( 0.0000, 0.0000, 0.0000) 39 O 1.244619 7.769591 21.409983 ( 0.0000, 0.0000, 0.0000) 40 O 5.148682 7.768999 21.409530 ( 0.0000, 0.0000, 0.0000) 41 O -0.000517 6.214999 25.712461 ( 0.0000, 0.0000, 0.0000) 42 O 4.409790 7.763329 24.572006 ( 0.0000, 0.0000, 0.0000) 43 O 1.981392 7.767366 24.570878 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000845 -0.002976 21.446372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197336 1.552767 21.445716 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193834 -0.005142 24.885062 ( 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 -0.000837 3.105803 21.445905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196420 4.660161 21.446446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194410 3.106480 24.885645 ( 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 -0.001091 6.214596 21.443823 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196658 7.771333 21.446469 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196884 6.213100 24.896907 ( 0.0000, 0.0000, 0.0000) 68 O 3.190236 6.205993 26.574355 ( 0.0000, 0.0000, 0.0000) 69 O 3.193930 3.122625 26.564307 ( 0.0000, 0.0000, 0.0000) 70 O 3.198414 -0.018772 26.563724 ( 0.0000, 0.0000, 0.0000) 71 O 1.979283 1.550056 24.577060 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002328 7.768927 24.569721 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001672 4.659501 24.569672 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.004047 1.550885 24.570999 ( 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 11:40:03 -2.74 +inf -526.875279 3 1 +0.2579 iter: 2 11:41:07 -0.83 -1.80 -830.034104 37 1 -0.2513 iter: 3 11:42:10 -1.26 -1.00 -526.309518 39 1 -1.0224 iter: 4 11:43:13 -1.66 -1.90 -524.982580 37 1 -0.5037 iter: 5 11:44:16 -2.59 -2.04 -523.149548 4 1 -1.1704 iter: 6 11:45:20 -3.04 -2.47 -523.254539 3 1 -1.4471 iter: 7 11:46:23 -3.12 -2.26 -523.006033 3 1 -1.2128 iter: 8 11:47:27 -3.35 -2.42 -522.862822 3 1 -1.3851 iter: 9 11:48:30 -3.78 -2.71 -522.820366 3 1 -1.3546 iter: 10 11:49:33 -3.95 -3.07 -522.794758 3 1 -1.3491 iter: 11 11:50:36 -4.60 -2.91 -522.785062 2 1 -1.3196 iter: 12 11:51:40 -4.85 -3.22 -522.782199 2 1 -1.3119 iter: 13 11:52:43 -4.77 -3.21 -522.780607 3 1 -1.2586 iter: 14 11:53:46 -4.99 -3.46 -522.784492 3 1 -1.2390 iter: 15 11:54:50 -5.35 -3.61 -522.778471 2 1 -1.2552 iter: 16 11:55:53 -5.90 -3.63 -522.779401 2 1 -1.2520 iter: 17 11:56:57 -5.98 -3.84 -522.781309 2 1 -1.2371 iter: 18 11:58:00 -6.12 -3.98 -522.779803 2 1 -1.2430 iter: 19 11:59:03 -6.77 -3.95 -522.780251 2 1 -1.2398 iter: 20 12:00:06 -6.96 -4.19 -522.780881 2 1 -1.2326 iter: 21 12:01:10 -6.96 -4.28 -522.780878 2 1 -1.2276 iter: 22 12:02:13 -6.72 -4.23 -522.780945 2 1 -1.2304 iter: 23 12:03:17 -6.90 -4.35 -522.780284 2 1 -1.2330 iter: 24 12:04:22 -7.28 -4.16 -522.780934 2 1 -1.2298 iter: 25 12:05:25 -7.32 -4.57 -522.781003 2 1 -1.2266 iter: 26 12:06:28 -7.21 -4.76 -522.781216 2 1 -1.2230 iter: 27 12:07:32 -7.27 -4.64 -522.781263 2 1 -1.2203 iter: 28 12:08:35 -7.32 -4.58 -522.781154 2 1 -1.2192 iter: 29 12:09:38 -7.64 -4.85 -522.780860 1 1 -1.2199 Converged after 29 iterations. Dipole moment: (-57.136772, -45.997587, -0.511509) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.221039) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002761) 1 O ( 0.000000, 0.000000, -0.022025) 2 O ( 0.000000, 0.000000, 0.010030) 3 O ( 0.000000, 0.000000, 0.010027) 4 O ( 0.000000, 0.000000, 0.001585) 5 O ( 0.000000, 0.000000, -0.002289) 6 O ( 0.000000, 0.000000, 0.000917) 7 O ( 0.000000, 0.000000, 0.000926) 8 O ( 0.000000, 0.000000, 0.005603) 9 O ( 0.000000, 0.000000, 0.004478) 10 O ( 0.000000, 0.000000, -0.000679) 11 O ( 0.000000, 0.000000, -0.000686) 12 O ( 0.000000, 0.000000, 0.061401) 13 O ( 0.000000, 0.000000, 0.001190) 14 O ( 0.000000, 0.000000, 0.002726) 15 O ( 0.000000, 0.000000, -0.022021) 16 O ( 0.000000, 0.000000, 0.009817) 17 O ( 0.000000, 0.000000, 0.009811) 18 O ( 0.000000, 0.000000, 0.001554) 19 O ( 0.000000, 0.000000, -0.002288) 20 O ( 0.000000, 0.000000, 0.000909) 21 O ( 0.000000, 0.000000, 0.000912) 22 O ( 0.000000, 0.000000, 0.005567) 23 O ( 0.000000, 0.000000, 0.004489) 24 O ( 0.000000, 0.000000, -0.000641) 25 O ( 0.000000, 0.000000, -0.000641) 26 O ( 0.000000, 0.000000, 0.061168) 27 O ( 0.000000, 0.000000, 0.001120) 28 O ( 0.000000, 0.000000, 0.001107) 29 O ( 0.000000, 0.000000, 0.002627) 30 O ( 0.000000, 0.000000, -0.022001) 31 O ( 0.000000, 0.000000, 0.009856) 32 O ( 0.000000, 0.000000, 0.009853) 33 O ( 0.000000, 0.000000, 0.001237) 34 O ( 0.000000, 0.000000, -0.002250) 35 O ( 0.000000, 0.000000, 0.000913) 36 O ( 0.000000, 0.000000, 0.000917) 37 O ( 0.000000, 0.000000, 0.005209) 38 O ( 0.000000, 0.000000, 0.005091) 39 O ( 0.000000, 0.000000, -0.000636) 40 O ( 0.000000, 0.000000, -0.000648) 41 O ( 0.000000, 0.000000, 0.058539) 42 O ( 0.000000, 0.000000, 0.001144) 43 O ( 0.000000, 0.000000, 0.001113) 44 O ( 0.000000, 0.000000, -0.132225) 45 O ( 0.000000, 0.000000, -0.132086) 46 O ( 0.000000, 0.000000, -0.131101) 47 Ru ( 0.000000, 0.000000, 0.157039) 48 Ru ( 0.000000, 0.000000, -0.541653) 49 Ru ( 0.000000, 0.000000, 0.069337) 50 Ru ( 0.000000, 0.000000, -0.034164) 51 Ru ( 0.000000, 0.000000, 0.002898) 52 Ru ( 0.000000, 0.000000, 0.013210) 53 Ru ( 0.000000, 0.000000, -0.012498) 54 Ru ( 0.000000, 0.000000, 0.155663) 55 Ru ( 0.000000, 0.000000, -0.533176) 56 Ru ( 0.000000, 0.000000, 0.069124) 57 Ru ( 0.000000, 0.000000, -0.033347) 58 Ru ( 0.000000, 0.000000, 0.002994) 59 Ru ( 0.000000, 0.000000, 0.019355) 60 Ru ( 0.000000, 0.000000, -0.012305) 61 Ru ( 0.000000, 0.000000, 0.149979) 62 Ru ( 0.000000, 0.000000, -0.534443) 63 Ru ( 0.000000, 0.000000, 0.067469) 64 Ru ( 0.000000, 0.000000, -0.033428) 65 Ru ( 0.000000, 0.000000, 0.001850) 66 Ru ( 0.000000, 0.000000, 0.019432) 67 Ru ( 0.000000, 0.000000, -0.010925) 68 O ( 0.000000, 0.000000, -0.004088) 69 O ( 0.000000, 0.000000, -0.004892) 70 O ( 0.000000, 0.000000, -0.005030) 71 O ( 0.000000, 0.000000, 0.001169) 72 Ni ( 0.000000, 0.000000, 0.034451) 73 Ni ( 0.000000, 0.000000, 0.034242) 74 Ni ( 0.000000, 0.000000, 0.033107) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.561269 Potential: -532.993212 External: +0.000000 XC: -386.307800 Entropy (-ST): -1.784959 Local: +24.851361 -------------------------- Free energy: -523.673339 Extrapolated: -522.780860 Dipole-layer corrected work functions: 5.657268, 7.209142 eV Spin contamination: 1.335222 electrons Fermi level: -6.43320 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51378 0.23040 -6.56664 0.26385 0 344 -6.45576 0.18539 -6.50387 0.22322 0 345 -6.40158 0.14053 -6.47027 0.19721 0 346 -6.36221 0.10987 -6.46529 0.19318 1 343 -6.43719 0.16999 -6.51159 0.22884 1 344 -6.38069 0.12389 -6.46600 0.19375 1 345 -6.36433 0.11144 -6.44601 0.17732 1 346 -6.33581 0.09136 -6.36942 0.11525 No gap Forces in eV/Ang: 0 O -0.00018 -0.00063 -0.38995 1 O 0.00001 -0.00312 0.38937 2 O -0.47343 -0.00014 -0.67081 3 O 0.47340 -0.00008 -0.67077 4 O -0.00052 0.00847 -0.00637 5 O -0.00115 -0.00822 0.50778 6 O -0.03277 -0.00119 -0.06743 7 O 0.03268 -0.00138 -0.06836 8 O 0.00053 -0.02008 -0.04552 9 O -0.00153 -0.00180 -0.03005 10 O 0.00096 -0.00143 0.00388 11 O -0.00277 -0.00091 0.00627 12 O 0.02800 -0.00612 -0.00695 13 O -0.02418 0.00553 -0.00009 14 O -0.00014 -0.00280 -0.38992 15 O 0.00020 0.00411 0.38900 16 O -0.47218 -0.00064 -0.67012 17 O 0.47231 -0.00054 -0.66998 18 O -0.00047 -0.00629 0.00061 19 O -0.00095 -0.01496 0.50484 20 O -0.03664 0.00063 -0.06302 21 O 0.03616 -0.00032 -0.06537 22 O 0.00013 0.01614 -0.03970 23 O -0.00119 0.00128 -0.02563 24 O 0.00524 -0.00327 0.00848 25 O -0.00717 -0.00613 0.01180 26 O 0.00532 0.02518 -0.01154 27 O 0.01124 0.01893 -0.01767 28 O -0.00563 0.01351 -0.01154 29 O -0.00009 -0.00165 -0.39014 30 O 0.00082 0.00012 0.38795 31 O -0.47240 0.00065 -0.67012 32 O 0.47244 0.00050 -0.67002 33 O 0.00183 -0.00140 -0.00404 34 O -0.00165 -0.00909 0.48823 35 O -0.03630 -0.00251 -0.06365 36 O 0.03616 -0.00144 -0.06544 37 O -0.00004 -0.00198 0.04277 38 O -0.00463 0.00038 0.00376 39 O 0.00295 -0.00010 0.00630 40 O -0.00336 0.00138 0.00765 41 O -0.00074 0.00180 0.03165 42 O 0.01096 -0.00282 -0.02317 43 O 0.00129 -0.01729 -0.01958 44 O 0.00003 0.00131 1.48310 45 O 0.00002 -0.00122 1.48332 46 O 0.00006 0.00050 1.48395 47 Ru 0.00002 0.00003 1.65866 48 Ru -0.00006 0.00011 -2.42415 49 Ru -0.00025 0.00417 0.41453 50 Ru 0.00023 0.00177 -0.31629 51 Ru -0.00175 0.01997 0.03683 52 Ru -0.00557 -0.00558 0.04380 53 Ru 0.01663 0.03087 0.03073 54 Ru 0.00003 -0.00006 1.65858 55 Ru -0.00051 0.00094 -2.41790 56 Ru -0.00062 -0.00961 0.41225 57 Ru 0.00100 0.00002 -0.32090 58 Ru -0.00194 -0.02389 0.04156 59 Ru -0.00104 -0.01431 -0.01897 60 Ru 0.01636 -0.02057 0.02479 61 Ru 0.00003 -0.00008 1.65785 62 Ru -0.00029 -0.00120 -2.41827 63 Ru -0.00286 -0.00152 0.42778 64 Ru 0.00079 0.00515 -0.32021 65 Ru 0.00011 -0.00120 0.02750 66 Ru -0.00057 0.01742 -0.01123 67 Ru -0.00515 0.00876 -0.03052 68 O 0.01253 0.01984 -0.04559 69 O 0.00129 -0.01750 -0.03414 70 O 0.00097 0.00314 -0.02705 71 O 0.03176 0.01208 -0.04252 72 Ni 0.00029 -0.00408 -0.01754 73 Ni 0.00206 0.02074 -0.01710 74 Ni 0.01307 0.01362 0.01008 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O RuO Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197293 -0.001617 20.165208 ( 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 -0.002414 -0.001714 23.334475 ( 0.0000, 0.0000, 0.0000) 9 O 3.196577 -0.002142 22.677062 ( 0.0000, 0.0000, 0.0000) 10 O 1.245750 1.550558 21.411559 ( 0.0000, 0.0000, 0.0000) 11 O 5.148068 1.550621 21.410924 ( 0.0000, 0.0000, 0.0000) 12 O -0.009370 -0.002276 25.716814 ( 0.0000, 0.0000, 0.0000) 13 O 4.409658 1.552228 24.569875 ( 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 3.197144 3.107644 20.164662 ( 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 -0.001375 3.104209 23.334063 ( 0.0000, 0.0000, 0.0000) 23 O 3.195449 3.107479 22.676100 ( 0.0000, 0.0000, 0.0000) 24 O 1.244555 4.658834 21.409082 ( 0.0000, 0.0000, 0.0000) 25 O 5.148559 4.658831 21.408929 ( 0.0000, 0.0000, 0.0000) 26 O -0.003909 3.104928 25.716966 ( 0.0000, 0.0000, 0.0000) 27 O 4.410798 4.662158 24.570019 ( 0.0000, 0.0000, 0.0000) 28 O 1.981820 4.661463 24.568385 ( 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 3.196613 6.216135 20.167711 ( 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 -0.000291 6.214797 23.329390 ( 0.0000, 0.0000, 0.0000) 38 O 3.196745 6.215693 22.664069 ( 0.0000, 0.0000, 0.0000) 39 O 1.244788 7.769307 21.410001 ( 0.0000, 0.0000, 0.0000) 40 O 5.148451 7.768771 21.409557 ( 0.0000, 0.0000, 0.0000) 41 O -0.000368 6.215024 25.713470 ( 0.0000, 0.0000, 0.0000) 42 O 4.410060 7.764440 24.571582 ( 0.0000, 0.0000, 0.0000) 43 O 1.981379 7.768044 24.570616 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000887 -0.002990 21.446274 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197217 1.552807 21.445729 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194190 -0.004383 24.884987 ( 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 -0.000891 3.105640 21.445868 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196414 4.660176 21.446197 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194767 3.105831 24.885594 ( 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 -0.001116 6.214504 21.444102 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196673 7.771197 21.446194 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196961 6.213290 24.893870 ( 0.0000, 0.0000, 0.0000) 68 O 3.191548 6.206827 26.571429 ( 0.0000, 0.0000, 0.0000) 69 O 3.194254 3.121462 26.563822 ( 0.0000, 0.0000, 0.0000) 70 O 3.198516 -0.018336 26.563220 ( 0.0000, 0.0000, 0.0000) 71 O 1.980664 1.550188 24.573207 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002338 7.769401 24.568949 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001625 4.659212 24.568952 ( 0.0000, 0.0000, 2.8000) 74 Ni -0.003936 1.550965 24.569917 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:11:58 -3.69 +inf -522.978534 2 1 -0.8393 iter: 2 12:13:02 -2.34 -2.48 -546.610558 3 1 -0.1602 iter: 3 12:14:05 -2.46 -1.41 -522.776563 3 1 -0.9121 iter: 4 12:15:09 -3.34 -3.00 -522.787338 3 1 -1.1147 iter: 5 12:16:13 -3.88 -3.10 -522.793239 3 1 -1.2565 iter: 6 12:17:15 -4.17 -3.16 -522.783394 3 1 -1.2655 iter: 7 12:18:19 -4.42 -3.52 -522.785692 2 1 -1.2191 iter: 8 12:19:22 -5.11 -3.44 -522.780163 2 1 -1.2363 iter: 9 12:20:26 -5.58 -3.68 -522.782436 2 1 -1.2296 iter: 10 12:21:30 -5.84 -4.04 -522.782054 2 1 -1.2208 iter: 11 12:22:33 -6.11 -4.18 -522.781878 2 1 -1.2211 iter: 12 12:23:37 -6.61 -4.14 -522.781118 2 1 -1.2262 iter: 13 12:24:39 -6.91 -3.91 -522.781415 2 1 -1.2228 iter: 14 12:25:43 -6.77 -4.14 -522.782522 2 1 -1.2170 iter: 15 12:26:46 -6.71 -4.23 -522.782197 2 1 -1.2091 iter: 16 12:27:49 -6.91 -4.30 -522.781844 2 1 -1.2106 iter: 17 12:28:53 -7.24 -4.52 -522.782246 2 1 -1.2067 iter: 18 12:29:56 -7.29 -4.45 -522.781736 2 1 -1.2086 iter: 19 12:30:59 -7.77 -4.64 -522.781821 2 1 -1.2088 Converged after 19 iterations. Dipole moment: (-57.158769, -46.072646, -0.511218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.208498) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002837) 1 O ( 0.000000, 0.000000, -0.022061) 2 O ( 0.000000, 0.000000, 0.010067) 3 O ( 0.000000, 0.000000, 0.010064) 4 O ( 0.000000, 0.000000, 0.001602) 5 O ( 0.000000, 0.000000, -0.002318) 6 O ( 0.000000, 0.000000, 0.000917) 7 O ( 0.000000, 0.000000, 0.000925) 8 O ( 0.000000, 0.000000, 0.005575) 9 O ( 0.000000, 0.000000, 0.004410) 10 O ( 0.000000, 0.000000, -0.000695) 11 O ( 0.000000, 0.000000, -0.000702) 12 O ( 0.000000, 0.000000, 0.063297) 13 O ( 0.000000, 0.000000, 0.001209) 14 O ( 0.000000, 0.000000, 0.002807) 15 O ( 0.000000, 0.000000, -0.022064) 16 O ( 0.000000, 0.000000, 0.009878) 17 O ( 0.000000, 0.000000, 0.009873) 18 O ( 0.000000, 0.000000, 0.001586) 19 O ( 0.000000, 0.000000, -0.002317) 20 O ( 0.000000, 0.000000, 0.000907) 21 O ( 0.000000, 0.000000, 0.000911) 22 O ( 0.000000, 0.000000, 0.005569) 23 O ( 0.000000, 0.000000, 0.004416) 24 O ( 0.000000, 0.000000, -0.000661) 25 O ( 0.000000, 0.000000, -0.000658) 26 O ( 0.000000, 0.000000, 0.063322) 27 O ( 0.000000, 0.000000, 0.001145) 28 O ( 0.000000, 0.000000, 0.001135) 29 O ( 0.000000, 0.000000, 0.002722) 30 O ( 0.000000, 0.000000, -0.022034) 31 O ( 0.000000, 0.000000, 0.009912) 32 O ( 0.000000, 0.000000, 0.009909) 33 O ( 0.000000, 0.000000, 0.001288) 34 O ( 0.000000, 0.000000, -0.002277) 35 O ( 0.000000, 0.000000, 0.000914) 36 O ( 0.000000, 0.000000, 0.000917) 37 O ( 0.000000, 0.000000, 0.005306) 38 O ( 0.000000, 0.000000, 0.004977) 39 O ( 0.000000, 0.000000, -0.000653) 40 O ( 0.000000, 0.000000, -0.000664) 41 O ( 0.000000, 0.000000, 0.061361) 42 O ( 0.000000, 0.000000, 0.001167) 43 O ( 0.000000, 0.000000, 0.001137) 44 O ( 0.000000, 0.000000, -0.131636) 45 O ( 0.000000, 0.000000, -0.131550) 46 O ( 0.000000, 0.000000, -0.130590) 47 Ru ( 0.000000, 0.000000, 0.157271) 48 Ru ( 0.000000, 0.000000, -0.540677) 49 Ru ( 0.000000, 0.000000, 0.069688) 50 Ru ( 0.000000, 0.000000, -0.034223) 51 Ru ( 0.000000, 0.000000, 0.002545) 52 Ru ( 0.000000, 0.000000, 0.012950) 53 Ru ( 0.000000, 0.000000, -0.012530) 54 Ru ( 0.000000, 0.000000, 0.156116) 55 Ru ( 0.000000, 0.000000, -0.532661) 56 Ru ( 0.000000, 0.000000, 0.069440) 57 Ru ( 0.000000, 0.000000, -0.033557) 58 Ru ( 0.000000, 0.000000, 0.002623) 59 Ru ( 0.000000, 0.000000, 0.019140) 60 Ru ( 0.000000, 0.000000, -0.012366) 61 Ru ( 0.000000, 0.000000, 0.150987) 62 Ru ( 0.000000, 0.000000, -0.533448) 63 Ru ( 0.000000, 0.000000, 0.067935) 64 Ru ( 0.000000, 0.000000, -0.033641) 65 Ru ( 0.000000, 0.000000, 0.001680) 66 Ru ( 0.000000, 0.000000, 0.019121) 67 Ru ( 0.000000, 0.000000, -0.011226) 68 O ( 0.000000, 0.000000, -0.004162) 69 O ( 0.000000, 0.000000, -0.004844) 70 O ( 0.000000, 0.000000, -0.004964) 71 O ( 0.000000, 0.000000, 0.001179) 72 Ni ( 0.000000, 0.000000, 0.034876) 73 Ni ( 0.000000, 0.000000, 0.034803) 74 Ni ( 0.000000, 0.000000, 0.033874) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +372.844985 Potential: -533.221274 External: +0.000000 XC: -386.361032 Entropy (-ST): -1.784453 Local: +24.847727 -------------------------- Free energy: -523.674047 Extrapolated: -522.781821 Dipole-layer corrected work functions: 5.657128, 7.208119 eV Spin contamination: 1.348534 electrons Fermi level: -6.43262 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.51326 0.23045 -6.56713 0.26444 0 344 -6.45540 0.18557 -6.50183 0.22215 0 345 -6.40097 0.14050 -6.46920 0.19681 0 346 -6.36168 0.10991 -6.46471 0.19318 1 343 -6.43664 0.17002 -6.51118 0.22896 1 344 -6.38030 0.12403 -6.46460 0.19309 1 345 -6.36381 0.11148 -6.44524 0.17717 1 346 -6.33535 0.09144 -6.36858 0.11505 No gap Forces in eV/Ang: 0 O -0.00018 -0.00106 -0.38942 1 O 0.00003 -0.00284 0.38837 2 O -0.47387 -0.00011 -0.67012 3 O 0.47385 -0.00005 -0.67009 4 O -0.00067 0.00792 -0.00946 5 O -0.00125 -0.00838 0.50704 6 O -0.03365 -0.00133 -0.06598 7 O 0.03354 -0.00153 -0.06694 8 O 0.00098 -0.01989 -0.04011 9 O -0.00153 -0.00163 -0.03214 10 O -0.00178 -0.00100 -0.00033 11 O -0.00077 -0.00040 0.00302 12 O 0.03115 -0.00262 -0.00881 13 O -0.01280 0.00585 0.01103 14 O -0.00014 -0.00244 -0.38944 15 O 0.00021 0.00378 0.38799 16 O -0.47274 -0.00054 -0.66951 17 O 0.47287 -0.00046 -0.66938 18 O -0.00063 -0.00752 0.00084 19 O -0.00108 -0.01562 0.50442 20 O -0.03710 0.00071 -0.06280 21 O 0.03665 0.00006 -0.06476 22 O 0.00026 0.01704 -0.03592 23 O -0.00156 0.00178 -0.02712 24 O 0.00003 -0.00084 0.01010 25 O -0.00237 -0.00413 0.01393 26 O 0.00740 0.02127 -0.01297 27 O 0.01255 0.01369 -0.02075 28 O -0.00628 0.01028 -0.01411 29 O -0.00007 -0.00179 -0.38965 30 O 0.00064 0.00020 0.38627 31 O -0.47289 0.00051 -0.66950 32 O 0.47293 0.00038 -0.66942 33 O 0.00131 -0.00078 -0.00941 34 O -0.00174 -0.00981 0.49118 35 O -0.03700 -0.00242 -0.06283 36 O 0.03688 -0.00164 -0.06423 37 O -0.00096 -0.00301 0.02999 38 O -0.00402 0.00023 0.02013 39 O -0.00162 -0.00347 0.00708 40 O 0.00094 -0.00204 0.00902 41 O -0.00147 0.00295 0.02136 42 O 0.01381 0.00256 -0.02809 43 O 0.00078 -0.01494 -0.02186 44 O 0.00003 0.00119 1.48395 45 O 0.00002 -0.00106 1.48416 46 O 0.00006 0.00046 1.48471 47 Ru 0.00001 -0.00005 1.66057 48 Ru -0.00008 0.00008 -2.42292 49 Ru -0.00028 0.00372 0.41630 50 Ru 0.00031 0.00189 -0.31649 51 Ru -0.00157 0.01302 0.02533 52 Ru -0.00496 -0.00541 0.03105 53 Ru 0.01566 0.01264 0.01536 54 Ru 0.00001 0.00006 1.66054 55 Ru -0.00046 0.00101 -2.41701 56 Ru -0.00059 -0.00880 0.41260 57 Ru 0.00106 0.00058 -0.31963 58 Ru -0.00162 -0.01636 0.03034 59 Ru -0.00131 -0.01238 -0.01952 60 Ru 0.01504 0.00129 0.00812 61 Ru 0.00001 -0.00012 1.65999 62 Ru -0.00024 -0.00125 -2.41703 63 Ru -0.00222 -0.00187 0.42757 64 Ru 0.00083 0.00465 -0.31907 65 Ru 0.00020 -0.00167 0.02976 66 Ru -0.00127 0.01560 -0.01188 67 Ru -0.00698 0.00758 -0.00592 68 O 0.00534 0.01659 -0.03934 69 O 0.00017 -0.02519 -0.02032 70 O -0.00094 0.00944 -0.01298 71 O 0.02145 0.01321 -0.02201 72 Ni 0.00273 -0.01274 -0.00215 73 Ni 0.00352 0.02999 -0.00272 74 Ni 0.01576 0.01430 0.00601 Writing to Ni-ACE-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.539 5.538 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 362.033 362.033 0.6% | Hamiltonian: 15.376 0.011 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.435 7.435 0.0% | Hartree integrate/restrict: 0.178 0.178 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.835 1.360 0.0% | Communicate bwd 0: 0.459 0.459 0.0% | Communicate bwd 1: 0.489 0.489 0.0% | Communicate fwd 0: 0.419 0.419 0.0% | Communicate fwd 1: 0.528 0.528 0.0% | fft: 0.254 0.254 0.0% | fft2: 0.325 0.325 0.0% | XC 3D grid: 3.873 3.873 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 55.309 4.080 0.0% | LCAO eigensolver: 24.468 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.504 7.504 0.0% | Orbital Layouts: 16.858 16.858 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.085 0.085 0.0% | LCAO to grid: 23.245 23.245 0.0% | Set positions (LCAO WFS): 3.517 2.807 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.387 0.387 0.0% | mktci: 0.317 0.317 0.0% | Redistribute: 0.031 0.031 0.0% | SCF-cycle: 62694.096 990.335 1.5% || Davidson: 60764.567 10777.223 16.8% |------| Apply hamiltonian: 1485.182 1485.182 2.3% || Subspace diag: 8735.974 0.660 0.0% | calc_h_matrix: 3551.374 2316.929 3.6% || Apply hamiltonian: 1234.444 1234.444 1.9% || diagonalize: 547.871 547.871 0.9% | rotate_psi: 4636.069 4636.069 7.2% |--| calc. matrices: 24619.390 17020.975 26.5% |----------| Apply hamiltonian: 7598.415 7598.415 11.8% |----| diagonalize: 5915.396 5915.396 9.2% |---| rotate_psi: 9231.402 9231.402 14.4% |-----| Density: 140.286 0.033 0.0% | Atomic density matrices: 21.703 21.703 0.0% | Mix: 7.681 7.681 0.0% | Multipole moments: 0.987 0.987 0.0% | Pseudo density: 109.881 109.854 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 653.752 0.475 0.0% | Atomic: 0.529 0.521 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.578 0.578 0.0% | Communicate: 307.553 307.553 0.5% | Hartree integrate/restrict: 7.721 7.721 0.0% | Poisson: 167.720 60.165 0.1% | Communicate bwd 0: 20.114 20.114 0.0% | Communicate bwd 1: 21.712 21.712 0.0% | Communicate fwd 0: 18.298 18.298 0.0% | Communicate fwd 1: 22.899 22.899 0.0% | fft: 10.586 10.586 0.0% | fft2: 13.948 13.948 0.0% | XC 3D grid: 168.415 168.415 0.3% | vbar: 0.762 0.762 0.0% | Orthonormalize: 145.156 0.033 0.0% | calc_s_matrix: 26.001 26.001 0.0% | inverse-cholesky: 64.828 64.828 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 54.290 54.290 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1189.410 1189.410 1.8% || ------------------------------------------------------------------- Total: 64321.796 100.0% Memory usage: 504.42 MiB Date: Tue Jun 14 12:31:18 2022