___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Mon Jun 13 20:39:26 2022 Arch: x86_64 Pid: 49078 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: -2808454.882194 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: 83.60 MiB Calculator: 227.26 MiB Density: 6.56 MiB Arrays: 2.10 MiB Localized functions: 3.88 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 218.88 MiB Arrays psit_nG: 143.79 MiB Eigensolver: 74.05 MiB Projections: 0.49 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: 71 Number of atomic orbitals: 1301 Number of bands in calculation: 409 Bands to converge: occupied states only Number of valence electrons: 666 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 409 bands from LCAO basis set ORu O O Ni ORu O O O NiO Ru O O ORu O O Ru NiO 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 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 37 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 38 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 39 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 40 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 41 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 42 O 1.999031 7.751599 24.617311 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 2.8000) 69 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.242969 0.018029 24.760681 ( 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 20:41:23 +0.44 +inf -633.398766 3 1 +0.4627 iter: 2 20:42:21 -0.25 -1.13 -604.537824 37 1 +1.0577 iter: 3 20:43:18 -0.45 -1.13 -687.229425 3 1 +0.0523 iter: 4 20:44:16 -0.30 -1.09 -656.704788 36 1 +0.5794 iter: 5 20:45:13 -0.96 -1.10 -514.397372 4 1 +9.5345 iter: 6 20:46:10 -0.94 -1.37 -508.729209 37 1 +6.3045 iter: 7 20:47:08 -1.50 -1.41 -511.153309 35 1 +2.7119 iter: 8 20:48:05 -1.18 -1.41 -546.625395 37 1 +7.9989 iter: 9 20:49:03 -1.59 -1.26 -502.836078 37 1 +4.3943 iter: 10 20:50:00 -2.32 -1.51 -507.126498 3 1 +6.3605 iter: 11 20:50:58 -2.51 -1.47 -501.616215 3 1 +3.8906 iter: 12 20:51:55 -2.52 -1.54 -500.317085 4 1 +4.0050 iter: 13 20:52:53 -2.08 -1.58 -509.694128 4 1 +1.8843 iter: 14 20:53:50 -2.20 -1.46 -502.152607 4 1 +2.5438 iter: 15 20:54:48 -2.13 -1.62 -503.702033 3 1 +2.3001 iter: 16 20:55:45 -1.85 -1.65 -514.139976 3 1 +7.6922 iter: 17 20:56:43 -1.41 -1.48 -517.926023 37 1 +0.6583 iter: 18 20:57:40 -1.86 -1.48 -511.007294 3 1 +1.0802 iter: 19 20:58:38 -2.24 -1.63 -509.071152 4 1 +1.2348 iter: 20 20:59:35 -2.12 -1.72 -502.717014 37 1 +2.1368 iter: 21 21:00:33 -2.06 -1.98 -503.544331 3 1 +3.2254 iter: 22 21:01:30 -2.26 -1.79 -506.203432 4 1 +4.8689 iter: 23 21:02:28 -2.11 -1.72 -502.381482 4 1 +1.9425 iter: 24 21:03:25 -2.29 -1.95 -504.927766 3 1 +1.8353 iter: 25 21:04:22 -2.53 -1.76 -500.785698 3 1 +2.4778 iter: 26 21:05:19 -2.67 -2.04 -500.194370 3 1 +3.0056 iter: 27 21:06:17 -2.60 -2.15 -499.903447 3 1 +3.7962 iter: 28 21:07:14 -2.90 -2.37 -499.806232 3 1 +3.9246 iter: 29 21:08:12 -3.36 -2.49 -499.820522 3 1 +3.7637 iter: 30 21:09:09 -3.66 -2.44 -500.044526 3 1 +3.8014 iter: 31 21:10:07 -3.79 -2.34 -499.917232 3 1 +3.8024 iter: 32 21:11:04 -3.49 -2.47 -499.979038 3 1 +3.8865 iter: 33 21:12:01 -3.69 -2.47 -500.194665 3 1 +3.7561 iter: 34 21:12:59 -3.96 -2.31 -499.896072 3 1 +3.7595 iter: 35 21:13:56 -3.88 -2.62 -499.856307 3 1 +3.8268 iter: 36 21:14:53 -4.20 -2.86 -499.835210 3 1 +3.8498 iter: 37 21:15:50 -4.47 -3.04 -499.843901 3 1 +3.8750 iter: 38 21:16:47 -4.36 -3.09 -499.865211 2 1 +3.9499 iter: 39 21:17:44 -4.54 -3.09 -499.860703 3 1 +3.8976 iter: 40 21:18:43 -4.54 -3.14 -499.873964 3 1 +3.9464 iter: 41 21:19:40 -4.60 -3.34 -499.903611 3 1 +3.9308 iter: 42 21:20:38 -4.95 -3.05 -499.878378 2 1 +3.9497 iter: 43 21:21:35 -5.15 -3.29 -499.890913 2 1 +3.9553 iter: 44 21:22:32 -5.20 -3.42 -499.898813 2 1 +3.9547 iter: 45 21:23:30 -5.18 -3.32 -499.906401 2 1 +3.9494 iter: 46 21:24:27 -5.49 -3.21 -499.906138 3 1 +3.9562 iter: 47 21:25:24 -5.34 -3.29 -499.898652 2 1 +3.9620 iter: 48 21:26:21 -5.37 -3.76 -499.900616 2 1 +3.9805 iter: 49 21:27:19 -5.63 -3.94 -499.903729 2 1 +3.9834 iter: 50 21:28:16 -5.70 -3.81 -499.903500 2 1 +3.9917 iter: 51 21:29:13 -5.83 -3.94 -499.905438 2 1 +3.9891 iter: 52 21:30:11 -5.83 -3.97 -499.907256 2 1 +4.0019 iter: 53 21:31:08 -5.53 -3.85 -499.913444 3 1 +4.0120 iter: 54 21:32:06 -5.39 -4.06 -499.917068 2 1 +4.0124 iter: 55 21:33:03 -5.39 -4.12 -499.922615 2 1 +4.0078 iter: 56 21:34:00 -5.59 -3.87 -499.920330 2 1 +4.0066 iter: 57 21:34:58 -5.85 -4.11 -499.920246 2 1 +4.0057 iter: 58 21:35:55 -6.32 -4.06 -499.921469 2 1 +4.0042 iter: 59 21:36:52 -6.53 -4.03 -499.922163 2 1 +4.0050 iter: 60 21:37:50 -5.72 -4.05 -499.928854 2 1 +4.0045 iter: 61 21:38:47 -5.31 -4.25 -499.939216 2 1 +4.0042 iter: 62 21:39:44 -5.13 -4.02 -499.943954 2 1 +3.9997 iter: 63 21:40:42 -5.25 -3.96 -499.939285 2 1 +3.9940 iter: 64 21:41:39 -5.55 -3.94 -499.932525 2 1 +3.9956 iter: 65 21:42:37 -6.08 -3.96 -499.932630 2 1 +3.9964 iter: 66 21:43:34 -6.05 -4.00 -499.930302 2 1 +3.9969 iter: 67 21:44:31 -6.02 -4.02 -499.934916 2 1 +4.0001 iter: 68 21:45:28 -5.84 -4.08 -499.941805 2 1 +4.0014 iter: 69 21:46:26 -5.53 -3.85 -499.948149 2 1 +3.9996 iter: 70 21:47:23 -5.53 -3.87 -499.950359 2 1 +3.9946 iter: 71 21:48:20 -5.70 -3.77 -499.948360 2 1 +3.9889 iter: 72 21:49:17 -5.43 -3.69 -499.937339 2 1 +3.9817 iter: 73 21:50:15 -5.56 -3.60 -499.935707 2 1 +3.9864 iter: 74 21:51:11 -5.45 -3.81 -499.942585 2 1 +3.9926 iter: 75 21:52:09 -4.75 -4.07 -499.967620 2 1 +4.0019 iter: 76 21:53:07 -4.65 -3.74 -499.977471 2 1 +3.9995 iter: 77 21:54:04 -4.58 -3.91 -499.955092 2 1 +3.9879 iter: 78 21:55:01 -5.42 -3.75 -499.963633 2 1 +3.9958 iter: 79 21:55:58 -5.83 -3.77 -499.956134 2 1 +3.9915 iter: 80 21:56:55 -4.59 -3.82 -499.986409 3 1 +4.0036 iter: 81 21:57:53 -4.83 -3.91 -499.980409 2 1 +4.0184 iter: 82 21:58:50 -4.93 -3.28 -499.993531 2 1 +4.0097 iter: 83 21:59:47 -5.16 -3.72 -499.983256 2 1 +3.9997 iter: 84 22:00:45 -6.01 -3.74 -499.984790 2 1 +3.9961 iter: 85 22:01:42 -5.27 -3.77 -499.999019 2 1 +4.0016 iter: 86 22:02:39 -4.84 -3.77 -500.017470 3 1 +4.0075 iter: 87 22:03:37 -4.96 -3.59 -500.017956 2 1 +3.9938 iter: 88 22:04:34 -4.38 -3.73 -500.042447 3 1 +4.0135 iter: 89 22:05:32 -4.47 -3.69 -500.029577 2 1 +4.0018 iter: 90 22:06:29 -5.44 -3.66 -500.035601 2 1 +3.9805 iter: 91 22:07:26 -4.16 -3.59 -500.058350 3 1 +3.9820 iter: 92 22:08:23 -4.32 -3.45 -500.072274 2 1 +3.9719 iter: 93 22:09:21 -4.50 -3.47 -500.071441 3 1 +3.9921 iter: 94 22:10:18 -4.15 -3.44 -500.039245 3 1 +4.0112 iter: 95 22:11:15 -4.32 -3.36 -500.031635 2 1 +4.0051 iter: 96 22:12:13 -4.73 -3.47 -500.031770 2 1 +4.0166 iter: 97 22:13:10 -5.00 -3.55 -500.039272 2 1 +4.0038 iter: 98 22:14:07 -4.84 -3.57 -500.051294 2 1 +3.9971 iter: 99 22:15:05 -4.93 -3.66 -500.053676 2 1 +3.9918 iter: 100 22:16:03 -5.10 -3.80 -500.059622 2 1 +3.9862 iter: 101 22:17:00 -4.51 -3.68 -500.070977 2 1 +3.9877 iter: 102 22:17:57 -4.66 -3.65 -500.068032 2 1 +3.9819 iter: 103 22:18:54 -5.42 -3.68 -500.069290 2 1 +3.9813 iter: 104 22:19:51 -5.90 -3.58 -500.070748 2 1 +3.9855 iter: 105 22:20:49 -4.55 -3.55 -500.077328 3 1 +3.9897 iter: 106 22:21:46 -4.79 -3.38 -500.082261 2 1 +3.9666 iter: 107 22:22:43 -4.54 -3.73 -500.071914 2 1 +3.9529 iter: 108 22:23:41 -4.55 -3.60 -500.055185 2 1 +3.9633 iter: 109 22:24:38 -4.53 -3.76 -500.047222 3 1 +3.9905 iter: 110 22:25:35 -4.79 -3.76 -500.045347 2 1 +3.9943 iter: 111 22:26:33 -5.06 -3.56 -500.041982 2 1 +4.0158 iter: 112 22:27:30 -4.96 -3.83 -500.026113 2 1 +4.0350 iter: 113 22:28:28 -4.96 -3.88 -500.020160 2 1 +4.0438 iter: 114 22:29:25 -5.09 -3.94 -500.032019 2 1 +4.0459 iter: 115 22:30:22 -5.01 -4.01 -500.044498 2 1 +4.0355 iter: 116 22:31:20 -5.09 -3.94 -500.048643 2 1 +4.0217 iter: 117 22:32:17 -5.31 -3.93 -500.049487 1 1 +4.0174 iter: 118 22:33:14 -5.20 -3.66 -500.040980 2 1 +4.0175 iter: 119 22:34:11 -5.78 -3.81 -500.040889 2 1 +4.0147 iter: 120 22:35:09 -5.10 -3.84 -500.053534 2 1 +4.0239 iter: 121 22:36:06 -5.31 -3.74 -500.049786 2 1 +4.0071 iter: 122 22:37:03 -5.37 -3.74 -500.043561 2 1 +3.9976 iter: 123 22:38:01 -5.60 -3.98 -500.047172 2 1 +3.9888 iter: 124 22:38:58 -5.58 -3.77 -500.039982 2 1 +3.9738 iter: 125 22:39:55 -5.72 -4.02 -500.039302 2 1 +3.9675 iter: 126 22:40:52 -5.87 -4.13 -500.043249 2 1 +3.9570 iter: 127 22:41:50 -6.42 -4.18 -500.042841 2 1 +3.9535 iter: 128 22:42:47 -6.26 -4.10 -500.043675 2 1 +3.9708 iter: 129 22:43:44 -6.30 -3.85 -500.044216 2 1 +3.9778 iter: 130 22:44:41 -6.51 -4.02 -500.043868 2 1 +3.9830 iter: 131 22:45:39 -6.20 -4.02 -500.046181 2 1 +3.9730 iter: 132 22:46:36 -5.93 -3.91 -500.043782 2 1 +3.9412 iter: 133 22:47:33 -6.22 -4.01 -500.043992 2 1 +3.9482 iter: 134 22:48:30 -6.58 -4.12 -500.044064 2 1 +3.9489 iter: 135 22:49:28 -6.68 -4.16 -500.045157 2 1 +3.9494 iter: 136 22:50:25 -6.49 -4.18 -500.047227 2 1 +3.9436 iter: 137 22:51:22 -5.61 -4.20 -500.053663 2 1 +3.9224 iter: 138 22:52:20 -5.05 -4.16 -500.062911 2 1 +3.8883 iter: 139 22:53:17 -5.01 -4.16 -500.067575 2 1 +3.8721 iter: 140 22:54:14 -5.03 -4.19 -500.058361 2 1 +3.8964 iter: 141 22:55:11 -5.31 -3.89 -500.053786 2 1 +3.9124 iter: 142 22:56:09 -5.70 -3.72 -500.059509 2 1 +3.9055 iter: 143 22:57:06 -5.52 -4.06 -500.064694 2 1 +3.8811 iter: 144 22:58:03 -5.82 -4.08 -500.065400 2 1 +3.8725 iter: 145 22:59:01 -6.21 -4.04 -500.064672 2 1 +3.8685 iter: 146 22:59:58 -6.18 -4.02 -500.062355 2 1 +3.8704 iter: 147 23:00:55 -5.69 -4.00 -500.056254 2 1 +3.8793 iter: 148 23:01:52 -5.83 -3.97 -500.061072 2 1 +3.8778 iter: 149 23:02:50 -5.05 -4.07 -500.071307 2 1 +3.8529 iter: 150 23:03:47 -5.53 -3.74 -500.070267 2 1 +3.8498 iter: 151 23:04:44 -5.70 -3.97 -500.071954 2 1 +3.8451 iter: 152 23:05:41 -4.93 -3.97 -500.056017 2 1 +3.8880 iter: 153 23:06:39 -4.86 -3.37 -500.070328 2 1 +3.8765 iter: 154 23:07:36 -5.68 -4.10 -500.069854 2 1 +3.8664 iter: 155 23:08:33 -5.90 -4.11 -500.070455 2 1 +3.8578 iter: 156 23:09:31 -5.90 -4.04 -500.072820 2 1 +3.8499 iter: 157 23:10:28 -5.37 -4.21 -500.077276 2 1 +3.8318 iter: 158 23:11:25 -5.40 -4.22 -500.078607 2 1 +3.8231 iter: 159 23:12:22 -5.54 -4.25 -500.080135 2 1 +3.8161 iter: 160 23:13:20 -5.81 -4.09 -500.079158 2 1 +3.8179 iter: 161 23:14:17 -5.69 -4.22 -500.075638 2 1 +3.8212 iter: 162 23:15:14 -5.96 -4.05 -500.078097 2 1 +3.8181 iter: 163 23:16:12 -6.71 -4.18 -500.078043 2 1 +3.8171 iter: 164 23:17:09 -5.45 -4.15 -500.082533 2 1 +3.8070 iter: 165 23:18:07 -5.84 -4.17 -500.081663 2 1 +3.8082 iter: 166 23:19:04 -5.69 -3.84 -500.084359 2 1 +3.8015 iter: 167 23:20:01 -5.76 -4.35 -500.085306 2 1 +3.7953 iter: 168 23:20:58 -5.93 -4.36 -500.083898 2 1 +3.7965 iter: 169 23:21:56 -6.44 -4.23 -500.085107 2 1 +3.7950 iter: 170 23:22:53 -5.83 -4.23 -500.086593 2 1 +3.7871 iter: 171 23:23:50 -5.93 -4.26 -500.085830 2 1 +3.7917 iter: 172 23:24:47 -5.67 -4.18 -500.086834 2 1 +3.7815 iter: 173 23:25:45 -5.95 -4.51 -500.087893 2 1 +3.7756 iter: 174 23:26:42 -5.95 -4.33 -500.088025 2 1 +3.7648 iter: 175 23:27:39 -6.29 -4.58 -500.087726 2 1 +3.7614 iter: 176 23:28:36 -6.69 -4.56 -500.087882 2 1 +3.7584 iter: 177 23:29:33 -6.62 -4.71 -500.087312 2 1 +3.7579 iter: 178 23:30:30 -6.69 -4.47 -500.087025 2 1 +3.7551 iter: 179 23:31:28 -6.57 -4.77 -500.086767 2 1 +3.7532 iter: 180 23:32:25 -6.58 -4.77 -500.086011 2 1 +3.7528 iter: 181 23:33:22 -6.76 -4.76 -500.085893 2 1 +3.7516 iter: 182 23:34:19 -7.02 -4.99 -500.085802 2 1 +3.7503 iter: 183 23:35:17 -7.16 -4.93 -500.085597 2 1 +3.7483 iter: 184 23:36:14 -7.31 -5.05 -500.085474 2 1 +3.7471 iter: 185 23:37:11 -7.72 -4.97 -500.085495 2 1 +3.7474 Converged after 185 iterations. Dipole moment: (-79.832526, -50.205029, 0.038573) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.757151) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001323) 1 O ( 0.000000, 0.000000, 0.024442) 2 O ( 0.000000, 0.000000, -0.004539) 3 O ( 0.000000, 0.000000, -0.004456) 4 O ( 0.000000, 0.000000, -0.000465) 5 O ( 0.000000, 0.000000, -0.000470) 6 O ( 0.000000, 0.000000, -0.001558) 7 O ( 0.000000, 0.000000, -0.001141) 8 O ( 0.000000, 0.000000, -0.002815) 9 O ( 0.000000, 0.000000, 0.108778) 10 O ( 0.000000, 0.000000, 0.003818) 11 O ( 0.000000, 0.000000, 0.002068) 12 O ( 0.000000, 0.000000, -0.122523) 13 O ( 0.000000, 0.000000, 0.059132) 14 O ( 0.000000, 0.000000, 0.001628) 15 O ( 0.000000, 0.000000, 0.024074) 16 O ( 0.000000, 0.000000, -0.004657) 17 O ( 0.000000, 0.000000, -0.004713) 18 O ( 0.000000, 0.000000, 0.000846) 19 O ( 0.000000, 0.000000, -0.000144) 20 O ( 0.000000, 0.000000, -0.001578) 21 O ( 0.000000, 0.000000, -0.000946) 22 O ( 0.000000, 0.000000, -0.021293) 23 O ( 0.000000, 0.000000, 0.095284) 24 O ( 0.000000, 0.000000, 0.005946) 25 O ( 0.000000, 0.000000, 0.002243) 26 O ( 0.000000, 0.000000, -0.123720) 27 O ( 0.000000, 0.000000, -0.042148) 28 O ( 0.000000, 0.000000, 0.002472) 29 O ( 0.000000, 0.000000, 0.023984) 30 O ( 0.000000, 0.000000, -0.004442) 31 O ( 0.000000, 0.000000, -0.004451) 32 O ( 0.000000, 0.000000, 0.000846) 33 O ( 0.000000, 0.000000, 0.000424) 34 O ( 0.000000, 0.000000, -0.001578) 35 O ( 0.000000, 0.000000, -0.001216) 36 O ( 0.000000, 0.000000, -0.022569) 37 O ( 0.000000, 0.000000, 0.094222) 38 O ( 0.000000, 0.000000, 0.004253) 39 O ( 0.000000, 0.000000, 0.001340) 40 O ( 0.000000, 0.000000, -0.150504) 41 O ( 0.000000, 0.000000, 0.053555) 42 O ( 0.000000, 0.000000, 0.071729) 43 O ( 0.000000, 0.000000, 0.133030) 44 O ( 0.000000, 0.000000, 0.134156) 45 O ( 0.000000, 0.000000, 0.134161) 46 Ru ( 0.000000, 0.000000, -0.072846) 47 Ru ( 0.000000, 0.000000, 0.542595) 48 Ru ( 0.000000, 0.000000, -0.086733) 49 Ru ( 0.000000, 0.000000, 0.022292) 50 Ru ( 0.000000, 0.000000, 0.047779) 51 Ru ( 0.000000, 0.000000, 0.076885) 52 Ru ( 0.000000, 0.000000, -0.340050) 53 Ru ( 0.000000, 0.000000, -0.071643) 54 Ru ( 0.000000, 0.000000, 0.545068) 55 Ru ( 0.000000, 0.000000, -0.088852) 56 Ru ( 0.000000, 0.000000, -0.004350) 57 Ru ( 0.000000, 0.000000, 0.117925) 58 Ru ( 0.000000, 0.000000, 0.049295) 59 Ru ( 0.000000, 0.000000, -1.106957) 60 Ru ( 0.000000, 0.000000, -0.067656) 61 Ru ( 0.000000, 0.000000, 0.543654) 62 Ru ( 0.000000, 0.000000, -0.089693) 63 Ru ( 0.000000, 0.000000, 0.015994) 64 Ru ( 0.000000, 0.000000, 0.136770) 65 Ru ( 0.000000, 0.000000, 0.126731) 66 Ru ( 0.000000, 0.000000, -0.411511) 67 Ni ( 0.000000, 0.000000, 1.096679) 68 Ni ( 0.000000, 0.000000, 1.069253) 69 O ( 0.000000, 0.000000, 0.074918) 70 Ni ( 0.000000, 0.000000, 1.015067) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +373.008012 Potential: -520.684334 External: +0.000000 XC: -374.301870 Entropy (-ST): -1.679953 Local: +22.732673 -------------------------- Free energy: -500.925472 Extrapolated: -500.085495 Dipole-layer corrected work functions: 5.647545, 5.530519 eV Spin contamination: 3.375078 electrons Fermi level: -5.58903 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.79546 0.29580 -5.55150 0.13575 0 332 -5.75809 0.28143 -5.52582 0.11568 0 333 -5.71587 0.26015 -5.50211 0.09847 0 334 -5.62814 0.19885 -5.46504 0.07482 1 331 -5.73105 0.26846 -5.56862 0.14972 1 332 -5.70411 0.25322 -5.51052 0.10440 1 333 -5.65658 0.22091 -5.47099 0.07833 1 334 -5.62202 0.19391 -5.46090 0.07244 Gap: 0.045 eV Transition (v -> c): (s=1, k=2, n=330, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00124 0.00002 -0.31320 1 O 0.00057 0.00305 0.38290 2 O -0.47168 -0.00053 -0.66950 3 O 0.47465 0.00015 -0.66730 4 O -0.00161 -0.04752 -0.19659 5 O -0.06636 -0.02583 0.39364 6 O -0.04791 0.00199 -0.02718 7 O 0.03554 0.00126 -0.04904 8 O -0.21938 -0.29273 -0.07371 9 O 0.01946 -0.34031 -1.69884 10 O -0.13197 0.00211 -0.06413 11 O 0.05158 0.00351 -0.08232 12 O -0.39197 -0.28329 0.60201 13 O 0.82976 -0.40264 1.18443 14 O -0.00351 0.00423 -0.31968 15 O 0.00026 -0.00487 0.38134 16 O -0.47256 0.00062 -0.66967 17 O 0.47443 -0.00068 -0.66843 18 O -0.00874 0.03868 -0.26764 19 O -0.06186 0.03733 0.37512 20 O -0.04699 -0.00407 -0.03252 21 O 0.03603 0.00577 -0.03613 22 O 0.01797 0.61468 -0.07084 23 O -0.17544 0.69646 -1.16572 24 O -0.05480 0.01691 0.01482 25 O 0.05235 0.02163 -0.08556 26 O 0.12236 0.82608 0.62339 27 O -1.03425 0.08347 1.09582 28 O -0.00275 -0.00261 -0.32958 29 O -0.00730 0.00110 0.42195 30 O -0.47261 -0.00022 -0.66945 31 O 0.47468 0.00055 -0.66761 32 O -0.06114 0.00799 -0.24964 33 O -0.07429 -0.00331 0.35202 34 O -0.04558 0.00158 -0.02993 35 O 0.03869 -0.00696 -0.03787 36 O 0.27390 -0.26632 0.11065 37 O -0.20663 -0.32617 -0.82707 38 O -0.09327 -0.02181 -0.03975 39 O 0.07653 -0.03102 -0.07860 40 O 0.55236 -0.34574 0.10331 41 O 0.91370 0.28215 1.01661 42 O -0.40607 -0.14237 1.17199 43 O -0.00099 -0.00202 1.51320 44 O -0.00071 0.00299 1.51271 45 O 0.00014 -0.00086 1.51272 46 Ru -0.00197 0.00026 1.63941 47 Ru -0.00308 -0.00066 -2.42962 48 Ru 0.00218 -0.01683 0.34053 49 Ru 0.02600 -0.00272 -0.35119 50 Ru -0.02109 0.02223 0.12230 51 Ru 0.21993 -0.09253 1.65177 52 Ru 0.08696 -0.25431 -1.17532 53 Ru -0.00260 0.00106 1.64105 54 Ru -0.00259 -0.00504 -2.43967 55 Ru 0.00801 0.01778 0.35253 56 Ru 0.02580 -0.02744 -0.34348 57 Ru -0.02748 -0.06978 0.02167 58 Ru 0.23265 -0.24590 1.27049 59 Ru -1.44202 -0.29630 0.28076 60 Ru -0.00278 -0.00134 1.64356 61 Ru -0.00128 0.00570 -2.43702 62 Ru 0.03311 0.00095 0.38194 63 Ru 0.02062 0.02557 -0.35192 64 Ru 0.05216 0.03592 -0.05712 65 Ru 0.12523 0.32909 1.40394 66 Ru -0.27836 0.56961 -0.18776 67 Ni 0.79389 0.07712 -2.02873 68 Ni 0.49960 0.06461 -1.72344 69 O -0.02889 -0.06990 1.20343 70 Ni -0.25736 -0.15400 -1.87438 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O NiO Ru O O ORu O O Ru NiO 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 3.192200 -0.000952 20.168970 ( 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 0.065111 0.029779 23.376687 ( 0.0000, 0.0000, 0.0000) 9 O 3.182832 0.027160 22.693971 ( 0.0000, 0.0000, 0.0000) 10 O 1.242394 1.554346 21.387259 ( 0.0000, 0.0000, 0.0000) 11 O 5.149108 1.554394 21.420613 ( 0.0000, 0.0000, 0.0000) 12 O 0.127723 0.005161 25.791241 ( 0.0000, 0.0000, 0.0000) 13 O 4.473289 1.549278 24.609326 ( 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 3.192068 3.109547 20.168113 ( 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 0.068719 3.083123 23.376670 ( 0.0000, 0.0000, 0.0000) 23 O 3.179766 3.086512 22.700654 ( 0.0000, 0.0000, 0.0000) 24 O 1.235340 4.663312 21.409224 ( 0.0000, 0.0000, 0.0000) 25 O 5.145257 4.650965 21.430968 ( 0.0000, 0.0000, 0.0000) 26 O 0.136524 3.111025 25.794501 ( 0.0000, 0.0000, 0.0000) 27 O 4.436206 4.641909 24.607798 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203291 6.217562 20.178447 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.016211 6.214181 23.366581 ( 0.0000, 0.0000, 0.0000) 37 O 3.189673 6.212368 22.698753 ( 0.0000, 0.0000, 0.0000) 38 O 1.234869 7.771772 21.408426 ( 0.0000, 0.0000, 0.0000) 39 O 5.145509 7.783991 21.431045 ( 0.0000, 0.0000, 0.0000) 40 O 0.011029 6.211968 25.815675 ( 0.0000, 0.0000, 0.0000) 41 O 4.463230 7.797727 24.608472 ( 0.0000, 0.0000, 0.0000) 42 O 1.993230 7.749565 24.634054 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000478 0.005287 21.425451 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185492 1.552917 21.456201 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.032096 1.551420 24.720417 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000491 3.102812 21.423901 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.187864 4.664542 21.467135 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.008257 4.668764 24.681574 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.010919 6.218076 21.414900 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.186295 7.771719 21.469120 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024917 7.769095 24.674509 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.217461 6.218940 24.800766 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.249311 3.092999 24.735722 ( 0.0000, 0.0000, 2.8000) 69 O 1.997961 1.581947 24.631731 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.239293 0.015829 24.733904 ( 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 23:39:27 -1.55 +inf -501.350258 3 1 +3.1968 iter: 2 23:40:25 -1.54 -2.18 -559.870268 36 1 -0.0653 iter: 3 23:41:22 -1.76 -1.31 -500.494136 3 1 +2.8348 iter: 4 23:42:20 -2.33 -2.39 -501.164110 3 1 +3.6786 iter: 5 23:43:18 -3.01 -2.25 -500.605914 3 1 +3.5695 iter: 6 23:44:15 -3.38 -2.80 -500.598576 3 1 +3.6311 iter: 7 23:45:13 -3.73 -2.79 -500.593944 3 1 +3.5942 iter: 8 23:46:10 -4.12 -3.01 -500.593868 2 1 +3.5925 iter: 9 23:47:08 -4.44 -3.12 -500.594991 2 1 +3.6201 iter: 10 23:48:05 -4.49 -3.09 -500.597965 3 1 +3.5496 iter: 11 23:49:03 -4.50 -3.14 -500.594589 2 1 +3.5684 iter: 12 23:50:01 -4.76 -3.45 -500.594021 2 1 +3.5704 iter: 13 23:50:58 -4.79 -3.56 -500.590746 3 1 +3.5701 iter: 14 23:51:56 -4.94 -3.33 -500.599042 3 1 +3.5639 iter: 15 23:52:53 -5.48 -3.49 -500.595783 2 1 +3.5587 iter: 16 23:53:51 -5.95 -3.75 -500.595596 2 1 +3.5476 iter: 17 23:54:48 -6.09 -3.70 -500.594264 2 1 +3.5578 iter: 18 23:55:46 -6.11 -3.89 -500.595383 2 1 +3.5529 iter: 19 23:56:44 -5.84 -3.98 -500.594464 2 1 +3.5473 iter: 20 23:57:42 -6.13 -4.17 -500.595267 2 1 +3.5454 iter: 21 23:58:40 -6.19 -4.34 -500.595472 2 1 +3.5422 iter: 22 23:59:38 -6.62 -4.39 -500.595518 2 1 +3.5386 iter: 23 00:00:36 -7.03 -4.43 -500.595825 2 1 +3.5380 iter: 24 00:01:33 -6.74 -4.49 -500.597795 2 1 +3.5278 iter: 25 00:02:31 -6.61 -3.84 -500.595798 2 1 +3.5302 iter: 26 00:03:28 -6.85 -4.56 -500.596373 2 1 +3.5298 iter: 27 00:04:26 -6.95 -4.71 -500.596934 2 1 +3.5274 iter: 28 00:05:23 -7.28 -4.68 -500.596919 2 1 +3.5244 iter: 29 00:06:21 -7.54 -4.79 -500.597078 2 1 +3.5219 Converged after 29 iterations. Dipole moment: (-79.346236, -49.075295, 0.011792) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.531020) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000599) 1 O ( 0.000000, 0.000000, 0.024260) 2 O ( 0.000000, 0.000000, -0.006318) 3 O ( 0.000000, 0.000000, -0.006270) 4 O ( 0.000000, 0.000000, -0.001793) 5 O ( 0.000000, 0.000000, 0.000098) 6 O ( 0.000000, 0.000000, -0.001491) 7 O ( 0.000000, 0.000000, -0.001015) 8 O ( 0.000000, 0.000000, -0.005084) 9 O ( 0.000000, 0.000000, 0.101511) 10 O ( 0.000000, 0.000000, 0.004200) 11 O ( 0.000000, 0.000000, 0.001935) 12 O ( 0.000000, 0.000000, -0.125952) 13 O ( 0.000000, 0.000000, 0.054615) 14 O ( 0.000000, 0.000000, 0.000710) 15 O ( 0.000000, 0.000000, 0.023982) 16 O ( 0.000000, 0.000000, -0.006473) 17 O ( 0.000000, 0.000000, -0.006502) 18 O ( 0.000000, 0.000000, -0.000937) 19 O ( 0.000000, 0.000000, 0.000327) 20 O ( 0.000000, 0.000000, -0.001475) 21 O ( 0.000000, 0.000000, -0.000862) 22 O ( 0.000000, 0.000000, -0.023702) 23 O ( 0.000000, 0.000000, 0.089571) 24 O ( 0.000000, 0.000000, 0.006248) 25 O ( 0.000000, 0.000000, 0.002282) 26 O ( 0.000000, 0.000000, -0.130235) 27 O ( 0.000000, 0.000000, -0.039016) 28 O ( 0.000000, 0.000000, 0.001325) 29 O ( 0.000000, 0.000000, 0.023855) 30 O ( 0.000000, 0.000000, -0.006222) 31 O ( 0.000000, 0.000000, -0.006245) 32 O ( 0.000000, 0.000000, -0.000747) 33 O ( 0.000000, 0.000000, 0.000623) 34 O ( 0.000000, 0.000000, -0.001538) 35 O ( 0.000000, 0.000000, -0.001162) 36 O ( 0.000000, 0.000000, -0.023967) 37 O ( 0.000000, 0.000000, 0.089874) 38 O ( 0.000000, 0.000000, 0.004370) 39 O ( 0.000000, 0.000000, 0.001014) 40 O ( 0.000000, 0.000000, -0.151794) 41 O ( 0.000000, 0.000000, 0.048123) 42 O ( 0.000000, 0.000000, 0.072969) 43 O ( 0.000000, 0.000000, 0.134222) 44 O ( 0.000000, 0.000000, 0.135417) 45 O ( 0.000000, 0.000000, 0.135233) 46 Ru ( 0.000000, 0.000000, -0.097985) 47 Ru ( 0.000000, 0.000000, 0.549628) 48 Ru ( 0.000000, 0.000000, -0.093748) 49 Ru ( 0.000000, 0.000000, 0.026001) 50 Ru ( 0.000000, 0.000000, 0.046178) 51 Ru ( 0.000000, 0.000000, 0.073617) 52 Ru ( 0.000000, 0.000000, -0.363488) 53 Ru ( 0.000000, 0.000000, -0.097033) 54 Ru ( 0.000000, 0.000000, 0.550672) 55 Ru ( 0.000000, 0.000000, -0.094817) 56 Ru ( 0.000000, 0.000000, -0.003104) 57 Ru ( 0.000000, 0.000000, 0.129435) 58 Ru ( 0.000000, 0.000000, 0.029588) 59 Ru ( 0.000000, 0.000000, -1.114367) 60 Ru ( 0.000000, 0.000000, -0.093046) 61 Ru ( 0.000000, 0.000000, 0.549577) 62 Ru ( 0.000000, 0.000000, -0.095951) 63 Ru ( 0.000000, 0.000000, 0.019684) 64 Ru ( 0.000000, 0.000000, 0.141348) 65 Ru ( 0.000000, 0.000000, 0.118511) 66 Ru ( 0.000000, 0.000000, -0.418835) 67 Ni ( 0.000000, 0.000000, 1.088585) 68 Ni ( 0.000000, 0.000000, 1.061074) 69 O ( 0.000000, 0.000000, 0.076045) 70 Ni ( 0.000000, 0.000000, 1.008919) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +375.285817 Potential: -522.792474 External: +0.000000 XC: -375.038244 Entropy (-ST): -1.668989 Local: +22.782317 -------------------------- Free energy: -501.431572 Extrapolated: -500.597078 Dipole-layer corrected work functions: 5.647050, 5.611274 eV Spin contamination: 3.549877 electrons Fermi level: -5.62916 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.82525 0.29221 -5.60410 0.14589 0 332 -5.79846 0.28154 -5.57125 0.11971 0 333 -5.73745 0.24901 -5.56134 0.11222 0 334 -5.66753 0.19825 -5.50485 0.07463 1 331 -5.76915 0.26739 -5.61060 0.15125 1 332 -5.74694 0.25485 -5.54835 0.10276 1 333 -5.69531 0.21987 -5.51468 0.08048 1 334 -5.65670 0.18947 -5.50229 0.07316 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=331, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00163 0.00061 -0.31452 1 O 0.00149 0.00262 0.41218 2 O -0.47096 -0.00045 -0.66891 3 O 0.47330 0.00039 -0.66675 4 O 0.01376 -0.02208 0.02071 5 O -0.06797 -0.02107 0.39938 6 O -0.04444 0.00184 -0.04203 7 O 0.03321 0.00169 -0.06404 8 O -0.18446 -0.24207 -0.04049 9 O 0.03666 -0.28629 -1.10486 10 O -0.07591 0.00485 0.03539 11 O 0.02760 0.00603 0.01058 12 O -0.34280 -0.15961 0.43868 13 O 0.69601 -0.37533 0.96217 14 O -0.00319 0.00193 -0.32031 15 O 0.00186 -0.00410 0.40508 16 O -0.47148 0.00050 -0.66903 17 O 0.47344 -0.00067 -0.66796 18 O 0.01202 0.00561 -0.04165 19 O -0.06810 0.02682 0.36928 20 O -0.04532 -0.00228 -0.04873 21 O 0.03440 0.00721 -0.05248 22 O -0.02475 0.50571 -0.05067 23 O -0.14460 0.53508 -0.66963 24 O -0.03625 0.01242 0.03590 25 O 0.06585 0.02210 -0.03287 26 O 0.06443 0.65644 0.36480 27 O -0.93618 0.12630 0.99372 28 O -0.00243 -0.00149 -0.32907 29 O -0.00543 0.00092 0.43602 30 O -0.47169 -0.00019 -0.66866 31 O 0.47323 0.00028 -0.66707 32 O -0.03492 0.01375 -0.02738 33 O -0.07930 -0.00086 0.34054 34 O -0.04396 -0.00011 -0.04601 35 O 0.03810 -0.00886 -0.05366 36 O 0.18305 -0.23617 0.08061 37 O -0.16224 -0.23366 -0.47042 38 O -0.06575 -0.01944 0.02432 39 O 0.06629 -0.03257 -0.01275 40 O 0.48295 -0.30682 -0.01119 41 O 0.69838 0.25930 0.87372 42 O -0.28735 -0.11637 1.01963 43 O -0.00080 -0.00175 1.51434 44 O -0.00047 0.00265 1.51361 45 O 0.00043 -0.00081 1.51343 46 Ru -0.00197 0.00023 1.64190 47 Ru -0.00288 -0.00009 -2.44903 48 Ru -0.00220 -0.01674 0.39923 49 Ru 0.02573 -0.00172 -0.34106 50 Ru 0.00389 -0.01805 -0.08520 51 Ru 0.14062 0.01459 0.72051 52 Ru 0.16313 -0.09947 -0.68511 53 Ru -0.00279 0.00121 1.64257 54 Ru -0.00364 -0.00442 -2.45221 55 Ru 0.00236 0.01672 0.41008 56 Ru 0.02628 -0.02572 -0.33658 57 Ru 0.02764 0.01759 -0.11805 58 Ru 0.14505 -0.12924 0.55620 59 Ru -1.30892 -0.18104 0.37645 60 Ru -0.00291 -0.00143 1.64493 61 Ru -0.00118 0.00445 -2.45120 62 Ru 0.02727 0.00204 0.45549 63 Ru 0.01932 0.02425 -0.34431 64 Ru 0.09179 -0.00162 -0.09677 65 Ru 0.07614 0.11887 0.61178 66 Ru -0.13491 0.31314 0.01193 67 Ni 0.63578 0.11349 -1.87561 68 Ni 0.40699 -0.03011 -1.53261 69 O 0.00542 -0.06337 1.05425 70 Ni -0.19255 -0.14346 -1.58525 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O ORu O O Ru NiO 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 3.192436 -0.001455 20.168841 ( 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 0.061350 0.024830 23.375797 ( 0.0000, 0.0000, 0.0000) 9 O 3.183520 0.021322 22.670482 ( 0.0000, 0.0000, 0.0000) 10 O 1.240742 1.554436 21.387716 ( 0.0000, 0.0000, 0.0000) 11 O 5.149717 1.554508 21.420593 ( 0.0000, 0.0000, 0.0000) 12 O 0.120771 0.001673 25.800386 ( 0.0000, 0.0000, 0.0000) 13 O 4.487487 1.541733 24.629047 ( 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 3.192256 3.109742 20.166721 ( 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 0.068332 3.093469 23.375611 ( 0.0000, 0.0000, 0.0000) 23 O 3.176809 3.097574 22.686079 ( 0.0000, 0.0000, 0.0000) 24 O 1.234572 4.663571 21.409887 ( 0.0000, 0.0000, 0.0000) 25 O 5.146536 4.651404 21.430182 ( 0.0000, 0.0000, 0.0000) 26 O 0.137952 3.124524 25.802412 ( 0.0000, 0.0000, 0.0000) 27 O 4.417312 4.644319 24.627849 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202530 6.217822 20.177348 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.020084 6.209401 23.368261 ( 0.0000, 0.0000, 0.0000) 37 O 3.186330 6.207483 22.688493 ( 0.0000, 0.0000, 0.0000) 38 O 1.233490 7.771379 21.408751 ( 0.0000, 0.0000, 0.0000) 39 O 5.146855 7.783346 21.430627 ( 0.0000, 0.0000, 0.0000) 40 O 0.020823 6.205759 25.815737 ( 0.0000, 0.0000, 0.0000) 41 O 4.477679 7.802950 24.626233 ( 0.0000, 0.0000, 0.0000) 42 O 1.987210 7.747182 24.654745 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000463 0.005027 21.424271 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188491 1.552941 21.472873 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.035156 1.549052 24.705548 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000078 3.102945 21.421897 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.190971 4.661676 21.479994 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.018150 4.664871 24.688835 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.009189 6.218137 21.413071 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187934 7.774611 21.483280 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.021872 7.775972 24.674249 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230521 6.221111 24.763020 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.257650 3.092635 24.704715 ( 0.0000, 0.0000, 2.8000) 69 O 1.997984 1.580669 24.653105 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.235295 0.012945 24.701603 ( 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 00:08:34 -1.51 +inf -502.075777 3 1 +3.1485 iter: 2 00:09:32 -1.41 -2.12 -578.873239 35 1 -0.1298 iter: 3 00:10:30 -1.67 -1.28 -500.899334 36 1 +2.7579 iter: 4 00:11:28 -2.16 -2.41 -501.501720 3 1 +3.5910 iter: 5 00:12:26 -2.93 -2.28 -501.112784 3 1 +3.4203 iter: 6 00:13:23 -3.30 -2.63 -501.025746 3 1 +3.4634 iter: 7 00:14:21 -3.76 -2.76 -501.022025 3 1 +3.4423 iter: 8 00:15:19 -4.09 -2.96 -501.021985 3 1 +3.4292 iter: 9 00:16:17 -4.40 -3.14 -501.024076 2 1 +3.4723 iter: 10 00:17:14 -4.42 -3.07 -501.030211 3 1 +3.3949 iter: 11 00:18:11 -4.43 -3.13 -501.019970 2 1 +3.4285 iter: 12 00:19:09 -4.71 -3.26 -501.030599 2 1 +3.4124 iter: 13 00:20:07 -5.09 -3.28 -501.022233 3 1 +3.3972 iter: 14 00:21:05 -4.97 -3.50 -501.025824 2 1 +3.4014 iter: 15 00:22:03 -5.21 -3.53 -501.023057 2 1 +3.4073 iter: 16 00:23:01 -5.73 -3.84 -501.023623 2 1 +3.4007 iter: 17 00:23:58 -6.11 -3.78 -501.022939 2 1 +3.4044 iter: 18 00:24:56 -5.99 -3.92 -501.023381 2 1 +3.3983 iter: 19 00:25:54 -5.59 -3.93 -501.021552 2 1 +3.3997 iter: 20 00:26:51 -6.14 -3.98 -501.024059 2 1 +3.3983 iter: 21 00:27:49 -6.31 -3.99 -501.022684 2 1 +3.3967 iter: 22 00:28:46 -6.60 -4.21 -501.022845 2 1 +3.3926 iter: 23 00:29:44 -6.70 -4.24 -501.022699 2 1 +3.3984 iter: 24 00:30:41 -6.94 -4.05 -501.023255 2 1 +3.3950 iter: 25 00:31:39 -7.09 -4.32 -501.023409 2 1 +3.3920 iter: 26 00:32:37 -6.60 -4.39 -501.024419 2 1 +3.3865 iter: 27 00:33:35 -7.01 -4.49 -501.024217 2 1 +3.3837 iter: 28 00:34:33 -7.04 -4.68 -501.024815 2 1 +3.3795 iter: 29 00:35:30 -7.37 -4.42 -501.024455 2 1 +3.3806 iter: 30 00:36:28 -7.45 -4.66 -501.024687 2 1 +3.3774 Converged after 30 iterations. Dipole moment: (-78.786667, -47.797626, -0.013323) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.384407) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000230) 1 O ( 0.000000, 0.000000, 0.024317) 2 O ( 0.000000, 0.000000, -0.007228) 3 O ( 0.000000, 0.000000, -0.007243) 4 O ( 0.000000, 0.000000, -0.003325) 5 O ( 0.000000, 0.000000, 0.000258) 6 O ( 0.000000, 0.000000, -0.001421) 7 O ( 0.000000, 0.000000, -0.000913) 8 O ( 0.000000, 0.000000, -0.006743) 9 O ( 0.000000, 0.000000, 0.093535) 10 O ( 0.000000, 0.000000, 0.004293) 11 O ( 0.000000, 0.000000, 0.001582) 12 O ( 0.000000, 0.000000, -0.125742) 13 O ( 0.000000, 0.000000, 0.049166) 14 O ( 0.000000, 0.000000, 0.000270) 15 O ( 0.000000, 0.000000, 0.024127) 16 O ( 0.000000, 0.000000, -0.007406) 17 O ( 0.000000, 0.000000, -0.007420) 18 O ( 0.000000, 0.000000, -0.002816) 19 O ( 0.000000, 0.000000, 0.000571) 20 O ( 0.000000, 0.000000, -0.001328) 21 O ( 0.000000, 0.000000, -0.000718) 22 O ( 0.000000, 0.000000, -0.025635) 23 O ( 0.000000, 0.000000, 0.083754) 24 O ( 0.000000, 0.000000, 0.006167) 25 O ( 0.000000, 0.000000, 0.002274) 26 O ( 0.000000, 0.000000, -0.133025) 27 O ( 0.000000, 0.000000, -0.032433) 28 O ( 0.000000, 0.000000, 0.000656) 29 O ( 0.000000, 0.000000, 0.023967) 30 O ( 0.000000, 0.000000, -0.007121) 31 O ( 0.000000, 0.000000, -0.007189) 32 O ( 0.000000, 0.000000, -0.002412) 33 O ( 0.000000, 0.000000, 0.000573) 34 O ( 0.000000, 0.000000, -0.001439) 35 O ( 0.000000, 0.000000, -0.001080) 36 O ( 0.000000, 0.000000, -0.024593) 37 O ( 0.000000, 0.000000, 0.084747) 38 O ( 0.000000, 0.000000, 0.004239) 39 O ( 0.000000, 0.000000, 0.000612) 40 O ( 0.000000, 0.000000, -0.150721) 41 O ( 0.000000, 0.000000, 0.043541) 42 O ( 0.000000, 0.000000, 0.072896) 43 O ( 0.000000, 0.000000, 0.136112) 44 O ( 0.000000, 0.000000, 0.137346) 45 O ( 0.000000, 0.000000, 0.137048) 46 Ru ( 0.000000, 0.000000, -0.110814) 47 Ru ( 0.000000, 0.000000, 0.558570) 48 Ru ( 0.000000, 0.000000, -0.096207) 49 Ru ( 0.000000, 0.000000, 0.025223) 50 Ru ( 0.000000, 0.000000, 0.050914) 51 Ru ( 0.000000, 0.000000, 0.064203) 52 Ru ( 0.000000, 0.000000, -0.391712) 53 Ru ( 0.000000, 0.000000, -0.109969) 54 Ru ( 0.000000, 0.000000, 0.558076) 55 Ru ( 0.000000, 0.000000, -0.097757) 56 Ru ( 0.000000, 0.000000, -0.001723) 57 Ru ( 0.000000, 0.000000, 0.136780) 58 Ru ( 0.000000, 0.000000, 0.009882) 59 Ru ( 0.000000, 0.000000, -1.102349) 60 Ru ( 0.000000, 0.000000, -0.105918) 61 Ru ( 0.000000, 0.000000, 0.556963) 62 Ru ( 0.000000, 0.000000, -0.098540) 63 Ru ( 0.000000, 0.000000, 0.020268) 64 Ru ( 0.000000, 0.000000, 0.139311) 65 Ru ( 0.000000, 0.000000, 0.098461) 66 Ru ( 0.000000, 0.000000, -0.424628) 67 Ni ( 0.000000, 0.000000, 1.081473) 68 Ni ( 0.000000, 0.000000, 1.055205) 69 O ( 0.000000, 0.000000, 0.074550) 70 Ni ( 0.000000, 0.000000, 1.007966) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +379.080018 Potential: -526.106069 External: +0.000000 XC: -375.975783 Entropy (-ST): -1.665087 Local: +22.809691 -------------------------- Free energy: -501.857231 Extrapolated: -501.024687 Dipole-layer corrected work functions: 5.646357, 5.686779 eV Spin contamination: 3.628919 electrons Fermi level: -5.66657 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.84555 0.28564 -5.64986 0.15277 0 332 -5.83012 0.27898 -5.61308 0.12312 0 333 -5.76051 0.23966 -5.61089 0.12143 0 334 -5.70726 0.20012 -5.54377 0.07551 1 331 -5.80467 0.26638 -5.64635 0.14988 1 332 -5.78468 0.25505 -5.58345 0.10113 1 333 -5.72980 0.21767 -5.55613 0.08297 1 334 -5.69166 0.18746 -5.54005 0.07336 Gap: 0.042 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=331, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00213 0.00126 -0.31473 1 O 0.00218 0.00186 0.43552 2 O -0.47187 -0.00028 -0.66842 3 O 0.47342 0.00068 -0.66637 4 O 0.01843 -0.00674 0.13777 5 O -0.06680 -0.01741 0.39354 6 O -0.04386 0.00111 -0.05086 7 O 0.03387 0.00159 -0.07210 8 O -0.12373 -0.18197 -0.00898 9 O 0.04279 -0.25392 -0.54901 10 O -0.03317 0.01009 0.10491 11 O 0.02007 0.01300 0.06739 12 O -0.28878 -0.06582 0.27473 13 O 0.52165 -0.24524 0.83141 14 O -0.00274 -0.00010 -0.31980 15 O 0.00294 -0.00334 0.42446 16 O -0.47181 0.00048 -0.66853 17 O 0.47387 -0.00053 -0.66762 18 O 0.02391 -0.00998 0.08663 19 O -0.07241 0.01752 0.35579 20 O -0.04484 -0.00014 -0.05872 21 O 0.03429 0.00862 -0.06209 22 O -0.06156 0.41704 -0.02221 23 O -0.09480 0.36940 -0.30628 24 O 0.00042 0.01012 0.02372 25 O 0.06736 0.02548 -0.00224 26 O 0.05504 0.48511 0.16865 27 O -0.78247 0.08963 0.86686 28 O -0.00196 -0.00056 -0.32687 29 O -0.00395 0.00108 0.44630 30 O -0.47225 -0.00034 -0.66793 31 O 0.47310 -0.00012 -0.66663 32 O -0.01930 0.01469 0.07925 33 O -0.08246 0.00172 0.32773 34 O -0.04444 -0.00150 -0.05594 35 O 0.03973 -0.01028 -0.06269 36 O 0.10347 -0.20847 0.05661 37 O -0.11886 -0.11159 -0.16432 38 O -0.03053 -0.02075 0.05841 39 O 0.05627 -0.04019 0.02764 40 O 0.41631 -0.30815 -0.06046 41 O 0.47515 0.22419 0.71017 42 O -0.11959 -0.07716 0.83527 43 O -0.00058 -0.00145 1.51957 44 O -0.00038 0.00237 1.51839 45 O 0.00052 -0.00086 1.51852 46 Ru -0.00182 0.00017 1.64395 47 Ru -0.00230 0.00041 -2.45942 48 Ru -0.00595 -0.01543 0.44754 49 Ru 0.02413 0.00005 -0.34139 50 Ru 0.01273 -0.03776 -0.19045 51 Ru 0.07238 0.10071 -0.04828 52 Ru 0.19751 -0.03480 -0.30053 53 Ru -0.00292 0.00125 1.64367 54 Ru -0.00416 -0.00367 -2.45883 55 Ru -0.00162 0.01415 0.45071 56 Ru 0.02595 -0.02173 -0.33811 57 Ru 0.06118 0.07104 -0.17916 58 Ru 0.06955 -0.00924 -0.03559 59 Ru -1.16289 -0.06234 0.36836 60 Ru -0.00300 -0.00142 1.64556 61 Ru -0.00062 0.00315 -2.45826 62 Ru 0.02260 0.00312 0.51021 63 Ru 0.01669 0.01977 -0.34565 64 Ru 0.10855 -0.02830 -0.08530 65 Ru 0.04042 -0.07521 -0.04159 66 Ru 0.02051 0.11968 0.12819 67 Ni 0.45083 0.17586 -1.61285 68 Ni 0.28693 -0.14195 -1.32692 69 O 0.04860 -0.05171 0.84310 70 Ni -0.11327 -0.12451 -1.28124 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O ORu O O Ru NiO 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 3.192750 -0.001810 20.170229 ( 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 0.058065 0.020198 23.375254 ( 0.0000, 0.0000, 0.0000) 9 O 3.184356 0.015269 22.652220 ( 0.0000, 0.0000, 0.0000) 10 O 1.239496 1.554613 21.389170 ( 0.0000, 0.0000, 0.0000) 11 O 5.150309 1.554738 21.421328 ( 0.0000, 0.0000, 0.0000) 12 O 0.113822 -0.000910 25.808221 ( 0.0000, 0.0000, 0.0000) 13 O 4.500735 1.535327 24.649215 ( 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 3.192622 3.109759 20.166866 ( 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 0.067388 3.103729 23.374848 ( 0.0000, 0.0000, 0.0000) 23 O 3.174254 3.107506 22.674869 ( 0.0000, 0.0000, 0.0000) 24 O 1.234261 4.663829 21.410408 ( 0.0000, 0.0000, 0.0000) 25 O 5.147961 4.651943 21.429715 ( 0.0000, 0.0000, 0.0000) 26 O 0.139467 3.137088 25.808500 ( 0.0000, 0.0000, 0.0000) 27 O 4.398577 4.646373 24.648289 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201893 6.218117 20.177490 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.023272 6.204482 23.369796 ( 0.0000, 0.0000, 0.0000) 37 O 3.183231 6.203825 22.681371 ( 0.0000, 0.0000, 0.0000) 38 O 1.232468 7.770919 21.409556 ( 0.0000, 0.0000, 0.0000) 39 O 5.148209 7.782514 21.430702 ( 0.0000, 0.0000, 0.0000) 40 O 0.030760 6.198792 25.815192 ( 0.0000, 0.0000, 0.0000) 41 O 4.490554 7.808237 24.643617 ( 0.0000, 0.0000, 0.0000) 42 O 1.982963 7.745108 24.675074 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000342 0.004486 21.421599 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190869 1.554161 21.480706 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.038989 1.547224 24.694347 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000829 3.103806 21.418906 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.193369 4.660199 21.486048 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.045393 4.662233 24.696652 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.007059 6.217841 21.411267 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189266 7.775093 21.489928 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.020708 7.780949 24.675501 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.242370 6.224438 24.724961 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.265175 3.090625 24.673211 ( 0.0000, 0.0000, 2.8000) 69 O 1.998632 1.579420 24.673773 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.231998 0.010021 24.670055 ( 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 00:38:40 -1.59 +inf -502.341546 3 1 +3.2237 iter: 2 00:39:38 -1.45 -2.14 -575.113481 33 1 -0.1780 iter: 3 00:40:36 -1.70 -1.28 -501.355449 37 1 +2.6877 iter: 4 00:41:33 -2.18 -2.31 -501.548173 3 1 +3.3932 iter: 5 00:42:31 -2.90 -2.43 -501.435460 3 1 +3.3076 iter: 6 00:43:29 -3.34 -2.63 -501.326552 3 1 +3.3722 iter: 7 00:44:26 -3.86 -2.84 -501.326496 3 1 +3.3665 iter: 8 00:45:24 -4.17 -3.01 -501.326812 2 1 +3.3567 iter: 9 00:46:22 -4.44 -3.19 -501.329956 2 1 +3.3855 iter: 10 00:47:20 -4.49 -3.24 -501.336820 3 1 +3.3107 iter: 11 00:48:18 -4.52 -3.14 -501.324600 2 1 +3.3557 iter: 12 00:49:15 -4.82 -3.29 -501.335048 2 1 +3.3401 iter: 13 00:50:13 -5.05 -3.32 -501.326729 3 1 +3.3348 iter: 14 00:51:11 -5.03 -3.63 -501.329795 2 1 +3.3410 iter: 15 00:52:09 -5.36 -3.68 -501.327299 2 1 +3.3458 iter: 16 00:53:06 -5.87 -3.90 -501.328754 2 1 +3.3397 iter: 17 00:54:04 -6.24 -3.83 -501.328136 2 1 +3.3449 iter: 18 00:55:01 -6.20 -3.98 -501.327243 2 1 +3.3422 iter: 19 00:55:59 -5.94 -4.10 -501.329022 2 1 +3.3405 iter: 20 00:56:57 -6.02 -3.99 -501.327875 2 1 +3.3412 iter: 21 00:57:54 -6.29 -4.30 -501.327139 2 1 +3.3439 iter: 22 00:58:52 -6.76 -4.15 -501.328016 2 1 +3.3413 iter: 23 00:59:50 -6.95 -4.30 -501.327756 2 1 +3.3465 iter: 24 01:00:48 -7.16 -4.19 -501.327729 2 1 +3.3448 iter: 25 01:01:45 -7.02 -4.34 -501.327917 2 1 +3.3442 iter: 26 01:02:43 -6.95 -4.40 -501.328481 2 1 +3.3425 iter: 27 01:03:41 -7.24 -4.66 -501.328214 2 1 +3.3417 iter: 28 01:04:38 -7.25 -4.62 -501.328730 2 1 +3.3397 iter: 29 01:05:35 -7.43 -4.75 -501.328838 2 1 +3.3398 Converged after 29 iterations. Dipole moment: (-78.242908, -46.580401, -0.034705) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.339975) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000145) 1 O ( 0.000000, 0.000000, 0.024415) 2 O ( 0.000000, 0.000000, -0.007706) 3 O ( 0.000000, 0.000000, -0.007794) 4 O ( 0.000000, 0.000000, -0.004695) 5 O ( 0.000000, 0.000000, 0.000262) 6 O ( 0.000000, 0.000000, -0.001396) 7 O ( 0.000000, 0.000000, -0.000912) 8 O ( 0.000000, 0.000000, -0.007804) 9 O ( 0.000000, 0.000000, 0.086364) 10 O ( 0.000000, 0.000000, 0.004073) 11 O ( 0.000000, 0.000000, 0.001087) 12 O ( 0.000000, 0.000000, -0.118791) 13 O ( 0.000000, 0.000000, 0.045887) 14 O ( 0.000000, 0.000000, -0.000030) 15 O ( 0.000000, 0.000000, 0.024263) 16 O ( 0.000000, 0.000000, -0.007897) 17 O ( 0.000000, 0.000000, -0.007915) 18 O ( 0.000000, 0.000000, -0.004281) 19 O ( 0.000000, 0.000000, 0.000666) 20 O ( 0.000000, 0.000000, -0.001243) 21 O ( 0.000000, 0.000000, -0.000650) 22 O ( 0.000000, 0.000000, -0.026139) 23 O ( 0.000000, 0.000000, 0.078450) 24 O ( 0.000000, 0.000000, 0.005766) 25 O ( 0.000000, 0.000000, 0.002362) 26 O ( 0.000000, 0.000000, -0.129741) 27 O ( 0.000000, 0.000000, -0.024170) 28 O ( 0.000000, 0.000000, 0.000215) 29 O ( 0.000000, 0.000000, 0.024088) 30 O ( 0.000000, 0.000000, -0.007592) 31 O ( 0.000000, 0.000000, -0.007721) 32 O ( 0.000000, 0.000000, -0.003793) 33 O ( 0.000000, 0.000000, 0.000447) 34 O ( 0.000000, 0.000000, -0.001363) 35 O ( 0.000000, 0.000000, -0.001050) 36 O ( 0.000000, 0.000000, -0.024069) 37 O ( 0.000000, 0.000000, 0.079915) 38 O ( 0.000000, 0.000000, 0.003962) 39 O ( 0.000000, 0.000000, 0.000251) 40 O ( 0.000000, 0.000000, -0.145429) 41 O ( 0.000000, 0.000000, 0.041986) 42 O ( 0.000000, 0.000000, 0.071021) 43 O ( 0.000000, 0.000000, 0.137137) 44 O ( 0.000000, 0.000000, 0.138371) 45 O ( 0.000000, 0.000000, 0.138040) 46 Ru ( 0.000000, 0.000000, -0.117834) 47 Ru ( 0.000000, 0.000000, 0.563696) 48 Ru ( 0.000000, 0.000000, -0.095651) 49 Ru ( 0.000000, 0.000000, 0.022544) 50 Ru ( 0.000000, 0.000000, 0.055266) 51 Ru ( 0.000000, 0.000000, 0.051828) 52 Ru ( 0.000000, 0.000000, -0.400643) 53 Ru ( 0.000000, 0.000000, -0.116822) 54 Ru ( 0.000000, 0.000000, 0.562483) 55 Ru ( 0.000000, 0.000000, -0.098678) 56 Ru ( 0.000000, 0.000000, -0.000352) 57 Ru ( 0.000000, 0.000000, 0.138660) 58 Ru ( 0.000000, 0.000000, -0.005988) 59 Ru ( 0.000000, 0.000000, -1.069213) 60 Ru ( 0.000000, 0.000000, -0.112836) 61 Ru ( 0.000000, 0.000000, 0.560977) 62 Ru ( 0.000000, 0.000000, -0.099303) 63 Ru ( 0.000000, 0.000000, 0.019431) 64 Ru ( 0.000000, 0.000000, 0.134390) 65 Ru ( 0.000000, 0.000000, 0.076626) 66 Ru ( 0.000000, 0.000000, -0.420587) 67 Ni ( 0.000000, 0.000000, 1.077682) 68 Ni ( 0.000000, 0.000000, 1.051343) 69 O ( 0.000000, 0.000000, 0.070600) 70 Ni ( 0.000000, 0.000000, 1.009215) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +383.024675 Potential: -529.481158 External: +0.000000 XC: -376.855596 Entropy (-ST): -1.668085 Local: +22.817283 -------------------------- Free energy: -502.162880 Extrapolated: -501.328838 Dipole-layer corrected work functions: 5.646715, 5.752006 eV Spin contamination: 3.597055 electrons Fermi level: -5.69936 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.87239 0.28315 -5.68729 0.15662 0 332 -5.84692 0.27130 -5.64927 0.12577 0 333 -5.79093 0.23805 -5.64348 0.12127 0 334 -5.73661 0.19735 -5.57989 0.07747 1 331 -5.83674 0.26600 -5.67200 0.14401 1 332 -5.81806 0.25540 -5.61441 0.09984 1 333 -5.75743 0.21374 -5.59069 0.08408 1 334 -5.72260 0.18595 -5.57321 0.07357 Gap: 0.032 eV Transition (v -> c): (s=1, k=1, n=330, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=331, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00257 0.00192 -0.31637 1 O 0.00272 0.00138 0.44918 2 O -0.47321 -0.00020 -0.66928 3 O 0.47403 0.00090 -0.66735 4 O 0.01687 0.00309 0.17466 5 O -0.06457 -0.01449 0.38108 6 O -0.04480 -0.00009 -0.05432 7 O 0.03577 0.00103 -0.07436 8 O -0.07784 -0.14596 0.00650 9 O 0.05673 -0.17287 -0.13255 10 O -0.00476 0.01601 0.14205 11 O 0.02141 0.01979 0.08880 12 O -0.25173 -0.00578 0.18956 13 O 0.38780 -0.19791 0.63706 14 O -0.00228 -0.00187 -0.32080 15 O 0.00344 -0.00291 0.43640 16 O -0.47268 0.00040 -0.66945 17 O 0.47486 -0.00046 -0.66858 18 O 0.02757 -0.01647 0.13310 19 O -0.07509 0.00928 0.33803 20 O -0.04493 0.00149 -0.06274 21 O 0.03472 0.00935 -0.06566 22 O -0.09862 0.34406 -0.00010 23 O -0.04764 0.19182 -0.00539 24 O 0.04037 0.00927 -0.00331 25 O 0.05985 0.03004 0.00914 26 O 0.07321 0.33966 0.06588 27 O -0.62611 0.11277 0.78307 28 O -0.00145 0.00024 -0.32594 29 O -0.00291 0.00124 0.45140 30 O -0.47328 -0.00034 -0.66864 31 O 0.47345 -0.00037 -0.66756 32 O -0.00971 0.01304 0.10794 33 O -0.08403 0.00485 0.31592 34 O -0.04570 -0.00182 -0.06005 35 O 0.04175 -0.01058 -0.06578 36 O 0.05169 -0.19453 0.04361 37 O -0.09631 -0.02139 0.06178 38 O 0.00272 -0.02360 0.06517 39 O 0.04671 -0.04713 0.04350 40 O 0.35044 -0.24761 -0.05314 41 O 0.26939 0.14476 0.59557 42 O -0.01166 -0.04883 0.64027 43 O -0.00041 -0.00113 1.52092 44 O -0.00042 0.00225 1.51931 45 O 0.00044 -0.00105 1.51975 46 Ru -0.00158 0.00032 1.64358 47 Ru -0.00160 0.00069 -2.46667 48 Ru -0.00863 -0.01409 0.47299 49 Ru 0.02180 0.00231 -0.34881 50 Ru 0.01268 -0.04345 -0.21384 51 Ru 0.02756 0.12856 -0.52094 52 Ru 0.20359 -0.00716 -0.03600 53 Ru -0.00302 0.00108 1.64256 54 Ru -0.00420 -0.00312 -2.46478 55 Ru -0.00372 0.01153 0.46447 56 Ru 0.02540 -0.01696 -0.34481 57 Ru 0.07613 0.09731 -0.17562 58 Ru 0.01901 0.08487 -0.42744 59 Ru -1.02770 0.01118 0.33914 60 Ru -0.00306 -0.00144 1.64376 61 Ru 0.00007 0.00230 -2.46381 62 Ru 0.01919 0.00403 0.53317 63 Ru 0.01362 0.01373 -0.35271 64 Ru 0.10958 -0.04467 -0.04735 65 Ru 0.02006 -0.19460 -0.46721 66 Ru 0.14394 0.00668 0.17990 67 Ni 0.32074 0.26014 -1.39108 68 Ni 0.16372 -0.24651 -1.09287 69 O 0.07563 -0.04056 0.65397 70 Ni -0.04435 -0.10148 -0.94790 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O OOu O Ru NiO 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 3.193059 -0.002057 20.172192 ( 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 0.055183 0.015678 23.374884 ( 0.0000, 0.0000, 0.0000) 9 O 3.185478 0.009905 22.638491 ( 0.0000, 0.0000, 0.0000) 10 O 1.238550 1.554898 21.391283 ( 0.0000, 0.0000, 0.0000) 11 O 5.150990 1.555096 21.422413 ( 0.0000, 0.0000, 0.0000) 12 O 0.106790 -0.002858 25.815528 ( 0.0000, 0.0000, 0.0000) 13 O 4.513166 1.529068 24.668307 ( 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 3.193066 3.109695 20.167621 ( 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 0.065800 3.113846 23.374351 ( 0.0000, 0.0000, 0.0000) 23 O 3.172190 3.115648 22.667072 ( 0.0000, 0.0000, 0.0000) 24 O 1.234541 4.664099 21.410537 ( 0.0000, 0.0000, 0.0000) 25 O 5.149391 4.652604 21.429352 ( 0.0000, 0.0000, 0.0000) 26 O 0.141443 3.148613 25.813682 ( 0.0000, 0.0000, 0.0000) 27 O 4.380529 4.648953 24.669344 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201332 6.218410 20.177961 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.025991 6.199312 23.371284 ( 0.0000, 0.0000, 0.0000) 37 O 3.180177 6.201198 22.676944 ( 0.0000, 0.0000, 0.0000) 38 O 1.231860 7.770371 21.410503 ( 0.0000, 0.0000, 0.0000) 39 O 5.149542 7.781497 21.430995 ( 0.0000, 0.0000, 0.0000) 40 O 0.040612 6.192115 25.814782 ( 0.0000, 0.0000, 0.0000) 41 O 4.501495 7.812771 24.660873 ( 0.0000, 0.0000, 0.0000) 42 O 1.979959 7.743274 24.694285 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000225 0.003831 21.418440 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192806 1.555867 21.482368 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.043222 1.545569 24.685992 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.002021 3.105108 21.415782 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.195242 4.659999 21.486911 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.073085 4.660443 24.704666 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004742 6.217282 21.409922 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.190428 7.773864 21.490953 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.021297 7.784757 24.677562 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.253350 6.229378 24.686816 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.271503 3.086837 24.642390 ( 0.0000, 0.0000, 2.8000) 69 O 1.999746 1.578229 24.693443 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.229445 0.007185 24.640693 ( 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 01:07:48 -1.65 +inf -502.863507 3 1 +3.0691 iter: 2 01:08:46 -1.36 -2.08 -597.316805 36 1 -0.1020 iter: 3 01:09:44 -1.64 -1.25 -501.667700 36 1 +2.8796 iter: 4 01:10:42 -2.11 -2.30 -501.737912 3 1 +3.5172 iter: 5 01:11:39 -2.78 -2.47 -501.698031 3 1 +3.3022 iter: 6 01:12:38 -3.39 -2.59 -501.550660 3 1 +3.3352 iter: 7 01:13:35 -3.85 -3.13 -501.556601 3 1 +3.3476 iter: 8 01:14:33 -4.19 -3.05 -501.557674 2 1 +3.3600 iter: 9 01:15:31 -4.42 -3.24 -501.563196 2 1 +3.3902 iter: 10 01:16:29 -4.60 -3.34 -501.560988 3 1 +3.3540 iter: 11 01:17:27 -4.68 -3.41 -501.563245 2 1 +3.4222 iter: 12 01:18:24 -4.66 -2.97 -501.564767 2 1 +3.3859 iter: 13 01:19:22 -4.98 -3.42 -501.565211 2 1 +3.3528 iter: 14 01:20:20 -4.99 -3.43 -501.566063 2 1 +3.3494 iter: 15 01:21:18 -5.32 -3.42 -501.558531 2 1 +3.3563 iter: 16 01:22:16 -5.84 -3.86 -501.561924 2 1 +3.3640 iter: 17 01:23:14 -6.16 -3.72 -501.561545 2 1 +3.3604 iter: 18 01:24:11 -6.07 -3.74 -501.559285 2 1 +3.3726 iter: 19 01:25:10 -6.12 -4.06 -501.558850 2 1 +3.3751 iter: 20 01:26:08 -6.06 -4.18 -501.559233 2 1 +3.3776 iter: 21 01:27:05 -6.43 -4.35 -501.559240 2 1 +3.3782 iter: 22 01:28:03 -7.02 -4.44 -501.559091 2 1 +3.3802 iter: 23 01:29:00 -7.15 -4.35 -501.560040 2 1 +3.3767 iter: 24 01:29:58 -7.15 -4.29 -501.559663 2 1 +3.3808 iter: 25 01:30:56 -7.33 -4.51 -501.559351 2 1 +3.3805 iter: 26 01:31:53 -7.55 -4.59 -501.559476 2 1 +3.3819 Converged after 26 iterations. Dipole moment: (-77.698285, -45.470135, -0.053870) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.376424) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000537) 1 O ( 0.000000, 0.000000, 0.024510) 2 O ( 0.000000, 0.000000, -0.007928) 3 O ( 0.000000, 0.000000, -0.008083) 4 O ( 0.000000, 0.000000, -0.005791) 5 O ( 0.000000, 0.000000, 0.000272) 6 O ( 0.000000, 0.000000, -0.001376) 7 O ( 0.000000, 0.000000, -0.000962) 8 O ( 0.000000, 0.000000, -0.008539) 9 O ( 0.000000, 0.000000, 0.080353) 10 O ( 0.000000, 0.000000, 0.003621) 11 O ( 0.000000, 0.000000, 0.000502) 12 O ( 0.000000, 0.000000, -0.106947) 13 O ( 0.000000, 0.000000, 0.045355) 14 O ( 0.000000, 0.000000, -0.000244) 15 O ( 0.000000, 0.000000, 0.024361) 16 O ( 0.000000, 0.000000, -0.008116) 17 O ( 0.000000, 0.000000, -0.008155) 18 O ( 0.000000, 0.000000, -0.005250) 19 O ( 0.000000, 0.000000, 0.000658) 20 O ( 0.000000, 0.000000, -0.001195) 21 O ( 0.000000, 0.000000, -0.000650) 22 O ( 0.000000, 0.000000, -0.025482) 23 O ( 0.000000, 0.000000, 0.073732) 24 O ( 0.000000, 0.000000, 0.005036) 25 O ( 0.000000, 0.000000, 0.002465) 26 O ( 0.000000, 0.000000, -0.122233) 27 O ( 0.000000, 0.000000, -0.015953) 28 O ( 0.000000, 0.000000, -0.000058) 29 O ( 0.000000, 0.000000, 0.024181) 30 O ( 0.000000, 0.000000, -0.007815) 31 O ( 0.000000, 0.000000, -0.008004) 32 O ( 0.000000, 0.000000, -0.004836) 33 O ( 0.000000, 0.000000, 0.000261) 34 O ( 0.000000, 0.000000, -0.001304) 35 O ( 0.000000, 0.000000, -0.001059) 36 O ( 0.000000, 0.000000, -0.022523) 37 O ( 0.000000, 0.000000, 0.075722) 38 O ( 0.000000, 0.000000, 0.003588) 39 O ( 0.000000, 0.000000, -0.000120) 40 O ( 0.000000, 0.000000, -0.136678) 41 O ( 0.000000, 0.000000, 0.043458) 42 O ( 0.000000, 0.000000, 0.067701) 43 O ( 0.000000, 0.000000, 0.137221) 44 O ( 0.000000, 0.000000, 0.138420) 45 O ( 0.000000, 0.000000, 0.138084) 46 Ru ( 0.000000, 0.000000, -0.121433) 47 Ru ( 0.000000, 0.000000, 0.564450) 48 Ru ( 0.000000, 0.000000, -0.093280) 49 Ru ( 0.000000, 0.000000, 0.019669) 50 Ru ( 0.000000, 0.000000, 0.057125) 51 Ru ( 0.000000, 0.000000, 0.039940) 52 Ru ( 0.000000, 0.000000, -0.392661) 53 Ru ( 0.000000, 0.000000, -0.120015) 54 Ru ( 0.000000, 0.000000, 0.563061) 55 Ru ( 0.000000, 0.000000, -0.097963) 56 Ru ( 0.000000, 0.000000, 0.001134) 57 Ru ( 0.000000, 0.000000, 0.135539) 58 Ru ( 0.000000, 0.000000, -0.018439) 59 Ru ( 0.000000, 0.000000, -1.021857) 60 Ru ( 0.000000, 0.000000, -0.116267) 61 Ru ( 0.000000, 0.000000, 0.561143) 62 Ru ( 0.000000, 0.000000, -0.098707) 63 Ru ( 0.000000, 0.000000, 0.018289) 64 Ru ( 0.000000, 0.000000, 0.127480) 65 Ru ( 0.000000, 0.000000, 0.058061) 66 Ru ( 0.000000, 0.000000, -0.406758) 67 Ni ( 0.000000, 0.000000, 1.075700) 68 Ni ( 0.000000, 0.000000, 1.048791) 69 O ( 0.000000, 0.000000, 0.065291) 70 Ni ( 0.000000, 0.000000, 1.011596) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +386.578011 Potential: -532.485095 External: +0.000000 XC: -377.620290 Entropy (-ST): -1.673901 Local: +22.804848 -------------------------- Free energy: -502.396427 Extrapolated: -501.559476 Dipole-layer corrected work functions: 5.647021, 5.810457 eV Spin contamination: 3.482320 electrons Fermi level: -5.72874 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.90001 0.28240 -5.71818 0.15788 0 332 -5.86796 0.26698 -5.67661 0.12418 0 333 -5.83256 0.24617 -5.66657 0.11647 0 334 -5.75147 0.18553 -5.61123 0.07865 1 331 -5.86535 0.26558 -5.69070 0.13535 1 332 -5.85138 0.25773 -5.64267 0.09906 1 333 -5.78005 0.20851 -5.61796 0.08276 1 334 -5.75080 0.18498 -5.60371 0.07421 Gap: 0.023 eV Transition (v -> c): (s=1, k=1, n=330, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00285 0.00230 -0.31714 1 O 0.00326 0.00102 0.45712 2 O -0.47347 -0.00010 -0.66975 3 O 0.47361 0.00119 -0.66789 4 O 0.01452 0.00867 0.16359 5 O -0.06184 -0.01223 0.36453 6 O -0.04686 -0.00144 -0.05363 7 O 0.03863 0.00032 -0.07233 8 O -0.03723 -0.12418 0.00626 9 O 0.03529 -0.07121 0.07663 10 O 0.01385 0.02186 0.15489 11 O 0.02577 0.02588 0.08664 12 O -0.16178 0.05716 0.15663 13 O 0.25404 -0.13870 0.52906 14 O -0.00188 -0.00308 -0.32119 15 O 0.00358 -0.00269 0.44359 16 O -0.47268 0.00045 -0.67002 17 O 0.47501 -0.00028 -0.66904 18 O 0.02739 -0.01607 0.12801 19 O -0.07629 0.00145 0.31875 20 O -0.04548 0.00256 -0.06295 21 O 0.03553 0.00957 -0.06529 22 O -0.12974 0.24837 0.03240 23 O -0.04298 0.02855 0.18264 24 O 0.07560 0.00910 -0.03447 25 O 0.04717 0.03515 0.00790 26 O 0.06999 0.24838 -0.02393 27 O -0.47886 0.11143 0.68992 28 O -0.00093 0.00081 -0.32445 29 O -0.00212 0.00144 0.45417 30 O -0.47334 -0.00047 -0.66898 31 O 0.47290 -0.00081 -0.66805 32 O -0.00307 0.00865 0.08893 33 O -0.08420 0.00876 0.30700 34 O -0.04747 -0.00138 -0.05981 35 O 0.04398 -0.01020 -0.06462 36 O 0.01290 -0.19514 0.05487 37 O -0.08003 0.03102 0.15201 38 O 0.03052 -0.02744 0.05413 39 O 0.03788 -0.05294 0.04277 40 O 0.31229 -0.19698 -0.04277 41 O 0.10695 0.09127 0.48370 42 O 0.08427 -0.02447 0.51278 43 O -0.00029 -0.00105 1.51927 44 O -0.00052 0.00242 1.51740 45 O 0.00028 -0.00130 1.51817 46 Ru -0.00129 0.00029 1.64466 47 Ru -0.00091 0.00088 -2.46811 48 Ru -0.01074 -0.01294 0.48418 49 Ru 0.01897 0.00504 -0.35694 50 Ru 0.01008 -0.04160 -0.19346 51 Ru -0.00304 0.11814 -0.76704 52 Ru 0.19680 0.00443 0.13046 53 Ru -0.00310 0.00125 1.64303 54 Ru -0.00389 -0.00263 -2.46629 55 Ru -0.00477 0.00931 0.46239 56 Ru 0.02474 -0.01180 -0.35089 57 Ru 0.08030 0.10772 -0.14103 58 Ru -0.01308 0.13782 -0.64643 59 Ru -0.90031 0.05457 0.31561 60 Ru -0.00308 -0.00162 1.64357 61 Ru 0.00074 0.00164 -2.46465 62 Ru 0.01638 0.00479 0.53353 63 Ru 0.01029 0.00665 -0.35967 64 Ru 0.10261 -0.05466 -0.00500 65 Ru 0.00853 -0.24081 -0.70594 66 Ru 0.23045 -0.05147 0.18926 67 Ni 0.17300 0.34723 -1.15456 68 Ni 0.07905 -0.34296 -0.86568 69 O 0.09151 -0.03031 0.50211 70 Ni 0.01931 -0.08276 -0.64130 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.193362 -0.002233 20.174214 ( 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 0.052696 0.011060 23.374485 ( 0.0000, 0.0000, 0.0000) 9 O 3.186374 0.005679 22.627034 ( 0.0000, 0.0000, 0.0000) 10 O 1.237828 1.555315 21.393864 ( 0.0000, 0.0000, 0.0000) 11 O 5.151819 1.555598 21.423596 ( 0.0000, 0.0000, 0.0000) 12 O 0.100511 -0.003935 25.823008 ( 0.0000, 0.0000, 0.0000) 13 O 4.524631 1.523172 24.687577 ( 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 3.193558 3.109628 20.168408 ( 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 0.063502 3.123430 23.374355 ( 0.0000, 0.0000, 0.0000) 23 O 3.170015 3.121859 22.661732 ( 0.0000, 0.0000, 0.0000) 24 O 1.235461 4.664395 21.410146 ( 0.0000, 0.0000, 0.0000) 25 O 5.150761 4.653423 21.428938 ( 0.0000, 0.0000, 0.0000) 26 O 0.143593 3.159775 25.817862 ( 0.0000, 0.0000, 0.0000) 27 O 4.363071 4.651781 24.691070 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200826 6.218661 20.178191 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.028325 6.193586 23.373108 ( 0.0000, 0.0000, 0.0000) 37 O 3.177080 6.199224 22.673690 ( 0.0000, 0.0000, 0.0000) 38 O 1.231669 7.769697 21.411377 ( 0.0000, 0.0000, 0.0000) 39 O 5.150867 7.780268 21.431319 ( 0.0000, 0.0000, 0.0000) 40 O 0.050856 6.185573 25.814500 ( 0.0000, 0.0000, 0.0000) 41 O 4.510797 7.816868 24.678060 ( 0.0000, 0.0000, 0.0000) 42 O 1.978305 7.741668 24.713336 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000139 0.003131 21.415256 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194414 1.557615 21.479789 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.047805 1.543940 24.679670 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.003422 3.106741 21.412890 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196751 4.660721 21.483964 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.101574 4.659235 24.713129 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002289 6.216487 21.409156 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.191511 7.771645 21.487834 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023468 7.787932 24.680037 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.262977 6.236344 24.648621 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.277032 3.080975 24.612138 ( 0.0000, 0.0000, 2.8000) 69 O 2.001265 1.577087 24.712595 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.227718 0.004368 24.613434 ( 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 01:34:06 -1.66 +inf -504.334749 3 1 +3.2774 iter: 2 01:35:04 -1.05 -1.93 -673.493910 37 1 +0.8356 iter: 3 01:36:02 -1.45 -1.10 -508.618294 38 1 +2.8306 iter: 4 01:37:00 -1.68 -1.68 -502.009560 3 1 +3.3195 iter: 5 01:37:58 -2.37 -2.32 -502.271149 3 1 +3.2683 iter: 6 01:38:56 -3.07 -2.28 -501.876853 3 1 +3.1682 iter: 7 01:39:53 -3.60 -2.56 -501.764865 3 1 +3.3224 iter: 8 01:40:51 -3.88 -2.96 -501.823916 3 1 +3.2634 iter: 9 01:41:49 -4.08 -2.71 -501.739837 2 1 +3.3421 iter: 10 01:42:47 -4.43 -3.14 -501.746892 2 1 +3.3709 iter: 11 01:43:44 -4.56 -3.19 -501.743082 2 1 +3.4168 iter: 12 01:44:42 -4.77 -3.37 -501.739777 3 1 +3.4238 iter: 13 01:45:40 -4.78 -3.34 -501.747322 2 1 +3.4251 iter: 14 01:46:38 -4.85 -3.47 -501.740191 3 1 +3.4238 iter: 15 01:47:35 -5.23 -3.66 -501.741395 2 1 +3.4405 iter: 16 01:48:33 -5.61 -3.69 -501.743383 2 1 +3.4300 iter: 17 01:49:31 -5.89 -3.74 -501.743927 2 1 +3.4392 iter: 18 01:50:28 -6.22 -3.83 -501.742544 2 1 +3.4393 iter: 19 01:51:26 -6.18 -3.90 -501.745625 2 1 +3.4384 iter: 20 01:52:23 -6.49 -3.74 -501.743991 2 1 +3.4361 iter: 21 01:53:22 -6.60 -3.86 -501.744698 2 1 +3.4416 iter: 22 01:54:19 -6.60 -3.87 -501.745045 2 1 +3.4411 iter: 23 01:55:18 -6.75 -3.83 -501.744292 2 1 +3.4465 iter: 24 01:56:15 -6.53 -3.99 -501.742883 2 1 +3.4530 iter: 25 01:57:13 -6.56 -4.20 -501.744623 2 1 +3.4543 iter: 26 01:58:11 -6.35 -4.04 -501.742868 2 1 +3.4612 iter: 27 01:59:09 -6.46 -4.17 -501.743625 2 1 +3.4623 iter: 28 02:00:07 -6.95 -4.58 -501.743773 2 1 +3.4639 iter: 29 02:01:05 -7.34 -4.65 -501.743961 2 1 +3.4634 iter: 30 02:02:03 -7.58 -4.53 -501.743997 2 1 +3.4651 Converged after 30 iterations. Dipole moment: (-77.178060, -44.509383, -0.072846) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.455602) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001005) 1 O ( 0.000000, 0.000000, 0.024778) 2 O ( 0.000000, 0.000000, -0.008140) 3 O ( 0.000000, 0.000000, -0.008359) 4 O ( 0.000000, 0.000000, -0.006726) 5 O ( 0.000000, 0.000000, 0.000353) 6 O ( 0.000000, 0.000000, -0.001336) 7 O ( 0.000000, 0.000000, -0.001025) 8 O ( 0.000000, 0.000000, -0.009194) 9 O ( 0.000000, 0.000000, 0.075219) 10 O ( 0.000000, 0.000000, 0.003067) 11 O ( 0.000000, 0.000000, -0.000094) 12 O ( 0.000000, 0.000000, -0.092710) 13 O ( 0.000000, 0.000000, 0.046949) 14 O ( 0.000000, 0.000000, -0.000442) 15 O ( 0.000000, 0.000000, 0.024613) 16 O ( 0.000000, 0.000000, -0.008317) 17 O ( 0.000000, 0.000000, -0.008381) 18 O ( 0.000000, 0.000000, -0.005880) 19 O ( 0.000000, 0.000000, 0.000582) 20 O ( 0.000000, 0.000000, -0.001147) 21 O ( 0.000000, 0.000000, -0.000684) 22 O ( 0.000000, 0.000000, -0.024067) 23 O ( 0.000000, 0.000000, 0.069583) 24 O ( 0.000000, 0.000000, 0.004046) 25 O ( 0.000000, 0.000000, 0.002547) 26 O ( 0.000000, 0.000000, -0.113042) 27 O ( 0.000000, 0.000000, -0.009667) 28 O ( 0.000000, 0.000000, -0.000268) 29 O ( 0.000000, 0.000000, 0.024432) 30 O ( 0.000000, 0.000000, -0.008034) 31 O ( 0.000000, 0.000000, -0.008284) 32 O ( 0.000000, 0.000000, -0.005639) 33 O ( 0.000000, 0.000000, 0.000015) 34 O ( 0.000000, 0.000000, -0.001244) 35 O ( 0.000000, 0.000000, -0.001084) 36 O ( 0.000000, 0.000000, -0.020281) 37 O ( 0.000000, 0.000000, 0.072080) 38 O ( 0.000000, 0.000000, 0.003139) 39 O ( 0.000000, 0.000000, -0.000528) 40 O ( 0.000000, 0.000000, -0.126290) 41 O ( 0.000000, 0.000000, 0.047221) 42 O ( 0.000000, 0.000000, 0.063185) 43 O ( 0.000000, 0.000000, 0.137528) 44 O ( 0.000000, 0.000000, 0.138687) 45 O ( 0.000000, 0.000000, 0.138345) 46 Ru ( 0.000000, 0.000000, -0.124832) 47 Ru ( 0.000000, 0.000000, 0.565491) 48 Ru ( 0.000000, 0.000000, -0.089257) 49 Ru ( 0.000000, 0.000000, 0.016505) 50 Ru ( 0.000000, 0.000000, 0.058473) 51 Ru ( 0.000000, 0.000000, 0.028057) 52 Ru ( 0.000000, 0.000000, -0.379184) 53 Ru ( 0.000000, 0.000000, -0.122768) 54 Ru ( 0.000000, 0.000000, 0.564266) 55 Ru ( 0.000000, 0.000000, -0.096003) 56 Ru ( 0.000000, 0.000000, 0.003102) 57 Ru ( 0.000000, 0.000000, 0.129937) 58 Ru ( 0.000000, 0.000000, -0.029403) 59 Ru ( 0.000000, 0.000000, -0.969021) 60 Ru ( 0.000000, 0.000000, -0.119478) 61 Ru ( 0.000000, 0.000000, 0.561864) 62 Ru ( 0.000000, 0.000000, -0.096954) 63 Ru ( 0.000000, 0.000000, 0.016966) 64 Ru ( 0.000000, 0.000000, 0.119327) 65 Ru ( 0.000000, 0.000000, 0.041268) 66 Ru ( 0.000000, 0.000000, -0.389150) 67 Ni ( 0.000000, 0.000000, 1.075507) 68 Ni ( 0.000000, 0.000000, 1.047729) 69 O ( 0.000000, 0.000000, 0.058834) 70 Ni ( 0.000000, 0.000000, 1.015992) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +390.050031 Potential: -535.399203 External: +0.000000 XC: -378.336894 Entropy (-ST): -1.675757 Local: +22.779948 -------------------------- Free energy: -502.581876 Extrapolated: -501.743997 Dipole-layer corrected work functions: 5.645688, 5.866696 eV Spin contamination: 3.337707 electrons Fermi level: -5.75619 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.92763 0.28247 -5.74381 0.15637 0 332 -5.90161 0.27021 -5.70401 0.12414 0 333 -5.87258 0.25401 -5.68055 0.10647 0 334 -5.76067 0.17040 -5.64052 0.07975 1 331 -5.89377 0.26610 -5.70791 0.12720 1 332 -5.88347 0.26040 -5.67014 0.09908 1 333 -5.80150 0.20379 -5.63997 0.07942 1 334 -5.77852 0.18519 -5.63293 0.07524 No gap Forces in eV/Ang: 0 O -0.00293 0.00261 -0.31776 1 O 0.00395 0.00088 0.45735 2 O -0.47300 -0.00033 -0.66871 3 O 0.47250 0.00118 -0.66686 4 O 0.01471 0.01054 0.12406 5 O -0.05837 -0.01049 0.35015 6 O -0.04874 -0.00288 -0.04967 7 O 0.04121 -0.00047 -0.06661 8 O -0.00284 -0.10546 0.00665 9 O 0.04349 -0.02443 0.25388 10 O 0.01958 0.02794 0.16035 11 O 0.02814 0.03306 0.08049 12 O -0.05788 0.08643 0.13147 13 O 0.15572 -0.03863 0.40159 14 O -0.00132 -0.00405 -0.32111 15 O 0.00358 -0.00322 0.44349 16 O -0.47198 0.00042 -0.66916 17 O 0.47441 -0.00023 -0.66801 18 O 0.02819 -0.01168 0.09806 19 O -0.07596 -0.00585 0.30287 20 O -0.04536 0.00302 -0.05974 21 O 0.03577 0.00906 -0.06160 22 O -0.13798 0.19319 0.07016 23 O -0.05650 -0.05191 0.22937 24 O 0.09450 0.00990 -0.06492 25 O 0.03279 0.04008 0.00024 26 O 0.09386 0.17119 -0.08553 27 O -0.38727 0.03381 0.62119 28 O -0.00025 0.00129 -0.32264 29 O -0.00145 0.00211 0.45137 30 O -0.47266 -0.00014 -0.66787 31 O 0.47166 -0.00085 -0.66700 32 O 0.00405 0.00373 0.04865 33 O -0.08328 0.01323 0.30170 34 O -0.04848 -0.00020 -0.05597 35 O 0.04538 -0.00896 -0.06000 36 O -0.03267 -0.17749 0.06769 37 O -0.06364 0.06405 0.18153 38 O 0.04514 -0.03438 0.04019 39 O 0.03200 -0.06107 0.03703 40 O 0.25145 -0.19167 -0.04823 41 O -0.01700 0.04789 0.38910 42 O 0.17234 0.04569 0.33693 43 O -0.00021 -0.00097 1.52192 44 O -0.00057 0.00226 1.51955 45 O 0.00014 -0.00123 1.52061 46 Ru -0.00097 0.00042 1.64464 47 Ru -0.00035 0.00062 -2.46423 48 Ru -0.01292 -0.01188 0.48475 49 Ru 0.01587 0.00790 -0.36410 50 Ru 0.01048 -0.03497 -0.14143 51 Ru -0.02540 0.09224 -0.85119 52 Ru 0.17311 0.00640 0.25154 53 Ru -0.00312 0.00083 1.64253 54 Ru -0.00345 -0.00252 -2.46286 55 Ru -0.00546 0.00778 0.45078 56 Ru 0.02340 -0.00686 -0.35425 57 Ru 0.07563 0.10643 -0.08440 58 Ru -0.03056 0.14347 -0.72677 59 Ru -0.77304 0.07693 0.29021 60 Ru -0.00303 -0.00134 1.64242 61 Ru 0.00124 0.00186 -2.46076 62 Ru 0.01367 0.00499 0.51783 63 Ru 0.00668 -0.00040 -0.36496 64 Ru 0.08786 -0.05988 0.03869 65 Ru 0.00125 -0.22829 -0.80126 66 Ru 0.27687 -0.06990 0.20023 67 Ni 0.05768 0.42415 -0.86485 68 Ni 0.03021 -0.43447 -0.64987 69 O 0.11694 -0.04059 0.32546 70 Ni 0.06193 -0.06118 -0.39910 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.193715 -0.002371 20.175976 ( 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 0.050588 0.006216 23.374077 ( 0.0000, 0.0000, 0.0000) 9 O 3.187541 0.001877 22.618130 ( 0.0000, 0.0000, 0.0000) 10 O 1.237189 1.555913 21.397024 ( 0.0000, 0.0000, 0.0000) 11 O 5.152801 1.556316 21.424915 ( 0.0000, 0.0000, 0.0000) 12 O 0.095340 -0.004445 25.830861 ( 0.0000, 0.0000, 0.0000) 13 O 4.535606 1.518394 24.706937 ( 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 3.194151 3.109605 20.168952 ( 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 0.060636 3.133165 23.375100 ( 0.0000, 0.0000, 0.0000) 23 O 3.167373 3.127081 22.657246 ( 0.0000, 0.0000, 0.0000) 24 O 1.236942 4.664744 21.409107 ( 0.0000, 0.0000, 0.0000) 25 O 5.152059 4.654458 21.428371 ( 0.0000, 0.0000, 0.0000) 26 O 0.146462 3.170803 25.821184 ( 0.0000, 0.0000, 0.0000) 27 O 4.345138 4.653643 24.714412 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200406 6.218857 20.177871 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030031 6.187392 23.375398 ( 0.0000, 0.0000, 0.0000) 37 O 3.173905 6.197779 22.671053 ( 0.0000, 0.0000, 0.0000) 38 O 1.231793 7.768799 21.412162 ( 0.0000, 0.0000, 0.0000) 39 O 5.152251 7.778704 21.431644 ( 0.0000, 0.0000, 0.0000) 40 O 0.061334 6.178299 25.814035 ( 0.0000, 0.0000, 0.0000) 41 O 4.518708 7.820637 24.695680 ( 0.0000, 0.0000, 0.0000) 42 O 1.978294 7.741153 24.731554 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000024 0.002422 21.412419 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195726 1.559250 21.473994 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.052664 1.542228 24.675339 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.004992 3.108672 21.410549 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.198022 4.661881 21.478078 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.131514 4.658459 24.722322 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000269 6.215435 21.409123 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.192556 7.769009 21.481380 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.027092 7.790895 24.683237 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.271526 6.245868 24.610724 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.282203 3.072382 24.581981 ( 0.0000, 0.0000, 2.8000) 69 O 2.003524 1.575628 24.730877 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.226684 0.001582 24.587411 ( 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 02:04:15 -1.64 +inf -502.133920 3 1 +3.5856 iter: 2 02:05:13 -2.03 -2.50 -515.945548 4 1 +2.9468 iter: 3 02:06:11 -2.22 -1.54 -501.991381 3 1 +3.2534 iter: 4 02:07:10 -2.78 -2.39 -502.012335 3 1 +3.4582 iter: 5 02:08:08 -3.38 -2.58 -501.954234 3 1 +3.4516 iter: 6 02:09:06 -3.75 -2.75 -501.890199 3 1 +3.5109 iter: 7 02:10:03 -4.26 -3.12 -501.905017 2 1 +3.5284 iter: 8 02:11:01 -4.43 -3.11 -501.891191 3 1 +3.5251 iter: 9 02:11:59 -4.74 -3.29 -501.894266 2 1 +3.5505 iter: 10 02:13:00 -4.82 -3.41 -501.893487 3 1 +3.5291 iter: 11 02:14:01 -4.98 -3.32 -501.896670 2 1 +3.5506 iter: 12 02:14:59 -4.98 -3.43 -501.890148 3 1 +3.5727 iter: 13 02:15:57 -4.89 -3.19 -501.897756 2 1 +3.5602 iter: 14 02:16:55 -5.19 -3.41 -501.894601 2 1 +3.5518 iter: 15 02:17:53 -5.53 -3.66 -501.894554 2 1 +3.5594 iter: 16 02:18:51 -5.94 -3.69 -501.893703 2 1 +3.5568 iter: 17 02:19:48 -6.31 -3.73 -501.893882 2 1 +3.5662 iter: 18 02:20:46 -5.70 -3.85 -501.890046 2 1 +3.5823 iter: 19 02:21:44 -5.58 -3.53 -501.894375 2 1 +3.5778 iter: 20 02:22:41 -6.08 -3.80 -501.892897 2 1 +3.5782 iter: 21 02:23:39 -6.30 -4.21 -501.892287 2 1 +3.5832 iter: 22 02:24:38 -6.40 -4.41 -501.891506 2 1 +3.5881 iter: 23 02:25:35 -6.84 -4.17 -501.891872 2 1 +3.5933 iter: 24 02:26:33 -6.75 -4.21 -501.893030 2 1 +3.5896 iter: 25 02:27:31 -6.78 -4.22 -501.891944 2 1 +3.5926 iter: 26 02:28:29 -7.20 -4.41 -501.892269 2 1 +3.5951 iter: 27 02:29:26 -7.38 -4.70 -501.892404 2 1 +3.5967 iter: 28 02:30:24 -7.63 -4.78 -501.892393 2 1 +3.5977 Converged after 28 iterations. Dipole moment: (-76.669478, -43.606895, -0.090079) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.588558) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001510) 1 O ( 0.000000, 0.000000, 0.024865) 2 O ( 0.000000, 0.000000, -0.008398) 3 O ( 0.000000, 0.000000, -0.008670) 4 O ( 0.000000, 0.000000, -0.007310) 5 O ( 0.000000, 0.000000, 0.000598) 6 O ( 0.000000, 0.000000, -0.001312) 7 O ( 0.000000, 0.000000, -0.001140) 8 O ( 0.000000, 0.000000, -0.009463) 9 O ( 0.000000, 0.000000, 0.071143) 10 O ( 0.000000, 0.000000, 0.002406) 11 O ( 0.000000, 0.000000, -0.000665) 12 O ( 0.000000, 0.000000, -0.072570) 13 O ( 0.000000, 0.000000, 0.049759) 14 O ( 0.000000, 0.000000, -0.000645) 15 O ( 0.000000, 0.000000, 0.024675) 16 O ( 0.000000, 0.000000, -0.008560) 17 O ( 0.000000, 0.000000, -0.008651) 18 O ( 0.000000, 0.000000, -0.006023) 19 O ( 0.000000, 0.000000, 0.000520) 20 O ( 0.000000, 0.000000, -0.001138) 21 O ( 0.000000, 0.000000, -0.000800) 22 O ( 0.000000, 0.000000, -0.021554) 23 O ( 0.000000, 0.000000, 0.065817) 24 O ( 0.000000, 0.000000, 0.002769) 25 O ( 0.000000, 0.000000, 0.002540) 26 O ( 0.000000, 0.000000, -0.101119) 27 O ( 0.000000, 0.000000, -0.004769) 28 O ( 0.000000, 0.000000, -0.000462) 29 O ( 0.000000, 0.000000, 0.024499) 30 O ( 0.000000, 0.000000, -0.008305) 31 O ( 0.000000, 0.000000, -0.008609) 32 O ( 0.000000, 0.000000, -0.006002) 33 O ( 0.000000, 0.000000, -0.000173) 34 O ( 0.000000, 0.000000, -0.001224) 35 O ( 0.000000, 0.000000, -0.001167) 36 O ( 0.000000, 0.000000, -0.017178) 37 O ( 0.000000, 0.000000, 0.068886) 38 O ( 0.000000, 0.000000, 0.002569) 39 O ( 0.000000, 0.000000, -0.000971) 40 O ( 0.000000, 0.000000, -0.112577) 41 O ( 0.000000, 0.000000, 0.052373) 42 O ( 0.000000, 0.000000, 0.057564) 43 O ( 0.000000, 0.000000, 0.137843) 44 O ( 0.000000, 0.000000, 0.138931) 45 O ( 0.000000, 0.000000, 0.138597) 46 Ru ( 0.000000, 0.000000, -0.129408) 47 Ru ( 0.000000, 0.000000, 0.567631) 48 Ru ( 0.000000, 0.000000, -0.085695) 49 Ru ( 0.000000, 0.000000, 0.014468) 50 Ru ( 0.000000, 0.000000, 0.057324) 51 Ru ( 0.000000, 0.000000, 0.019038) 52 Ru ( 0.000000, 0.000000, -0.353016) 53 Ru ( 0.000000, 0.000000, -0.126738) 54 Ru ( 0.000000, 0.000000, 0.566942) 55 Ru ( 0.000000, 0.000000, -0.094548) 56 Ru ( 0.000000, 0.000000, 0.005637) 57 Ru ( 0.000000, 0.000000, 0.120674) 58 Ru ( 0.000000, 0.000000, -0.036489) 59 Ru ( 0.000000, 0.000000, -0.904020) 60 Ru ( 0.000000, 0.000000, -0.123991) 61 Ru ( 0.000000, 0.000000, 0.564000) 62 Ru ( 0.000000, 0.000000, -0.095769) 63 Ru ( 0.000000, 0.000000, 0.016437) 64 Ru ( 0.000000, 0.000000, 0.108851) 65 Ru ( 0.000000, 0.000000, 0.029340) 66 Ru ( 0.000000, 0.000000, -0.359549) 67 Ni ( 0.000000, 0.000000, 1.073952) 68 Ni ( 0.000000, 0.000000, 1.043371) 69 O ( 0.000000, 0.000000, 0.051467) 70 Ni ( 0.000000, 0.000000, 1.016722) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +393.380729 Potential: -538.202034 External: +0.000000 XC: -378.975999 Entropy (-ST): -1.677690 Local: +22.743758 -------------------------- Free energy: -502.731238 Extrapolated: -501.892393 Dipole-layer corrected work functions: 5.645904, 5.919195 eV Spin contamination: 3.150206 electrons Fermi level: -5.78255 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.95908 0.28462 -5.76487 0.15197 0 332 -5.94262 0.27737 -5.73001 0.12387 0 333 -5.90338 0.25666 -5.69104 0.09532 0 334 -5.79656 0.17832 -5.66816 0.08053 1 331 -5.92690 0.26967 -5.72791 0.12224 1 332 -5.91049 0.26078 -5.69760 0.09985 1 333 -5.82767 0.20364 -5.66640 0.07946 1 334 -5.80414 0.18459 -5.65732 0.07410 No gap Forces in eV/Ang: 0 O -0.00246 0.00286 -0.31794 1 O 0.00466 0.00079 0.45705 2 O -0.47332 -0.00026 -0.66860 3 O 0.47221 0.00153 -0.66674 4 O 0.01864 0.01280 0.06789 5 O -0.05503 -0.00877 0.33803 6 O -0.05093 -0.00407 -0.04571 7 O 0.04417 -0.00100 -0.06076 8 O 0.03567 -0.06310 0.01008 9 O 0.04469 0.02463 0.31129 10 O 0.02601 0.03103 0.14397 11 O 0.02872 0.03916 0.06581 12 O 0.02015 0.07806 0.09992 13 O 0.05040 0.00395 0.31178 14 O -0.00089 -0.00464 -0.32078 15 O 0.00343 -0.00350 0.44281 16 O -0.47242 0.00041 -0.66918 17 O 0.47498 -0.00016 -0.66775 18 O 0.02868 -0.00518 0.05052 19 O -0.07463 -0.01332 0.29003 20 O -0.04564 0.00316 -0.05686 21 O 0.03658 0.00831 -0.05807 22 O -0.14057 0.14374 0.10942 23 O -0.06034 -0.11360 0.17386 24 O 0.10316 0.00993 -0.08784 25 O 0.01544 0.04171 -0.01077 26 O 0.11136 0.09935 -0.14451 27 O -0.32190 -0.00385 0.52791 28 O 0.00031 0.00155 -0.32037 29 O -0.00086 0.00249 0.44877 30 O -0.47286 -0.00012 -0.66774 31 O 0.47134 -0.00130 -0.66687 32 O 0.01138 -0.00311 -0.00886 33 O -0.08104 0.01851 0.30106 34 O -0.04971 0.00104 -0.05199 35 O 0.04700 -0.00765 -0.05531 36 O -0.07715 -0.12706 0.09015 37 O -0.05166 0.08100 0.09805 38 O 0.05689 -0.03949 0.02149 39 O 0.02464 -0.06699 0.02534 40 O 0.20322 -0.18144 -0.05975 41 O -0.08057 0.00671 0.28530 42 O 0.24996 0.06606 0.18516 43 O -0.00015 -0.00096 1.52144 44 O -0.00058 0.00261 1.51860 45 O 0.00006 -0.00163 1.51995 46 Ru -0.00065 0.00057 1.64401 47 Ru 0.00013 0.00155 -2.46053 48 Ru -0.01490 -0.01086 0.47391 49 Ru 0.01214 0.01225 -0.36922 50 Ru 0.01052 -0.02838 -0.08059 51 Ru -0.03984 0.05135 -0.82941 52 Ru 0.15128 0.00857 0.31674 53 Ru -0.00307 0.00133 1.64150 54 Ru -0.00294 -0.00244 -2.46057 55 Ru -0.00549 0.00736 0.42816 56 Ru 0.02117 -0.00180 -0.35419 57 Ru 0.06543 0.10042 -0.02289 58 Ru -0.03744 0.12840 -0.71425 59 Ru -0.62325 0.08375 0.23544 60 Ru -0.00285 -0.00197 1.64078 61 Ru 0.00158 0.00092 -2.45736 62 Ru 0.01106 0.00417 0.48745 63 Ru 0.00253 -0.00922 -0.36740 64 Ru 0.06977 -0.06262 0.07371 65 Ru -0.00159 -0.17947 -0.79206 66 Ru 0.29323 -0.06327 0.18959 67 Ni -0.01958 0.49200 -0.56998 68 Ni -0.01727 -0.49763 -0.41391 69 O 0.11441 -0.04849 0.20691 70 Ni 0.09082 -0.03340 -0.13667 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O OOu O ORu NiO O O Ru O Ru O O ORu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O 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 3.194209 -0.002436 20.177183 ( 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 0.049110 0.001573 23.373738 ( 0.0000, 0.0000, 0.0000) 9 O 3.188940 -0.001250 22.610842 ( 0.0000, 0.0000, 0.0000) 10 O 1.236711 1.556699 21.400592 ( 0.0000, 0.0000, 0.0000) 11 O 5.153944 1.557302 21.426301 ( 0.0000, 0.0000, 0.0000) 12 O 0.091217 -0.004824 25.838951 ( 0.0000, 0.0000, 0.0000) 13 O 4.545633 1.514086 24.726917 ( 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 3.194880 3.109664 20.168956 ( 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 0.057091 3.143100 23.376882 ( 0.0000, 0.0000, 0.0000) 23 O 3.164334 3.131170 22.652331 ( 0.0000, 0.0000, 0.0000) 24 O 1.239002 4.665146 21.407342 ( 0.0000, 0.0000, 0.0000) 25 O 5.153202 4.655716 21.427567 ( 0.0000, 0.0000, 0.0000) 26 O 0.150141 3.181582 25.823235 ( 0.0000, 0.0000, 0.0000) 27 O 4.326249 4.654983 24.739285 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200119 6.218945 20.176602 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030852 6.181228 23.378463 ( 0.0000, 0.0000, 0.0000) 37 O 3.170584 6.196828 22.667373 ( 0.0000, 0.0000, 0.0000) 38 O 1.232311 7.767637 21.412767 ( 0.0000, 0.0000, 0.0000) 39 O 5.153674 7.776734 21.431891 ( 0.0000, 0.0000, 0.0000) 40 O 0.072276 6.170197 25.813168 ( 0.0000, 0.0000, 0.0000) 41 O 4.525694 7.823960 24.713530 ( 0.0000, 0.0000, 0.0000) 42 O 1.980388 7.741176 24.748918 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000132 0.001684 21.410114 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196731 1.560509 21.465289 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.057946 1.540492 24.672954 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.006710 3.110957 21.408980 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.199110 4.663329 21.469543 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.162756 4.658056 24.731931 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.002912 6.214069 21.409904 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193600 7.766358 21.471920 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032199 7.793873 24.687094 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.279193 6.258657 24.573607 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.286809 3.060619 24.552603 ( 0.0000, 0.0000, 2.8000) 69 O 2.006266 1.573806 24.748892 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.226381 -0.001022 24.563766 ( 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 02:32:37 -1.62 +inf -502.501415 3 1 +3.7236 iter: 2 02:33:34 -1.71 -2.32 -539.343034 37 1 +0.3169 iter: 3 02:34:33 -1.93 -1.37 -502.033920 4 1 +2.8247 iter: 4 02:35:31 -2.48 -2.34 -502.063894 3 1 +3.5164 iter: 5 02:36:29 -3.16 -2.65 -502.028926 3 1 +3.6045 iter: 6 02:37:27 -3.66 -2.90 -502.005271 3 1 +3.6152 iter: 7 02:38:25 -4.10 -3.15 -502.010984 2 1 +3.6300 iter: 8 02:39:22 -4.42 -3.15 -502.003773 3 1 +3.6461 iter: 9 02:40:20 -4.49 -3.26 -502.006156 3 1 +3.6437 iter: 10 02:41:18 -4.64 -3.31 -502.003855 2 1 +3.6734 iter: 11 02:42:16 -5.07 -3.48 -502.008976 3 1 +3.6626 iter: 12 02:43:14 -5.09 -3.38 -502.002043 3 1 +3.6579 iter: 13 02:44:11 -5.01 -3.37 -502.007419 2 1 +3.6840 iter: 14 02:45:09 -5.38 -3.68 -502.008793 2 1 +3.6882 iter: 15 02:46:07 -5.83 -3.59 -502.006401 2 1 +3.6843 iter: 16 02:47:05 -6.01 -3.83 -502.006297 2 1 +3.6927 iter: 17 02:48:03 -6.18 -3.99 -502.007250 2 1 +3.6886 iter: 18 02:49:01 -6.17 -3.77 -502.005983 2 1 +3.6937 iter: 19 02:49:59 -6.46 -4.16 -502.005460 2 1 +3.6973 iter: 20 02:50:57 -6.61 -4.28 -502.006451 2 1 +3.7020 iter: 21 02:51:54 -6.38 -4.17 -502.005149 2 1 +3.7039 iter: 22 02:52:52 -6.79 -4.20 -502.005266 2 1 +3.7079 iter: 23 02:53:50 -7.10 -4.22 -502.005353 2 1 +3.7082 iter: 24 02:54:48 -7.38 -4.35 -502.005481 2 1 +3.7114 iter: 25 02:55:45 -7.14 -4.36 -502.005798 2 1 +3.7150 iter: 26 02:56:43 -7.29 -4.76 -502.005641 2 1 +3.7170 iter: 27 02:57:41 -7.16 -4.57 -502.006177 2 1 +3.7203 iter: 28 02:58:39 -7.53 -4.58 -502.005944 2 1 +3.7210 Converged after 28 iterations. Dipole moment: (-76.213485, -42.789033, -0.106204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.712126) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001986) 1 O ( 0.000000, 0.000000, 0.025031) 2 O ( 0.000000, 0.000000, -0.008606) 3 O ( 0.000000, 0.000000, -0.008916) 4 O ( 0.000000, 0.000000, -0.007750) 5 O ( 0.000000, 0.000000, 0.000863) 6 O ( 0.000000, 0.000000, -0.001257) 7 O ( 0.000000, 0.000000, -0.001237) 8 O ( 0.000000, 0.000000, -0.009423) 9 O ( 0.000000, 0.000000, 0.067989) 10 O ( 0.000000, 0.000000, 0.001724) 11 O ( 0.000000, 0.000000, -0.001189) 12 O ( 0.000000, 0.000000, -0.050995) 13 O ( 0.000000, 0.000000, 0.052345) 14 O ( 0.000000, 0.000000, -0.000824) 15 O ( 0.000000, 0.000000, 0.024806) 16 O ( 0.000000, 0.000000, -0.008748) 17 O ( 0.000000, 0.000000, -0.008860) 18 O ( 0.000000, 0.000000, -0.005880) 19 O ( 0.000000, 0.000000, 0.000371) 20 O ( 0.000000, 0.000000, -0.001113) 21 O ( 0.000000, 0.000000, -0.000918) 22 O ( 0.000000, 0.000000, -0.018600) 23 O ( 0.000000, 0.000000, 0.062464) 24 O ( 0.000000, 0.000000, 0.001319) 25 O ( 0.000000, 0.000000, 0.002434) 26 O ( 0.000000, 0.000000, -0.088671) 27 O ( 0.000000, 0.000000, -0.002267) 28 O ( 0.000000, 0.000000, -0.000629) 29 O ( 0.000000, 0.000000, 0.024648) 30 O ( 0.000000, 0.000000, -0.008529) 31 O ( 0.000000, 0.000000, -0.008876) 32 O ( 0.000000, 0.000000, -0.006104) 33 O ( 0.000000, 0.000000, -0.000387) 34 O ( 0.000000, 0.000000, -0.001191) 35 O ( 0.000000, 0.000000, -0.001236) 36 O ( 0.000000, 0.000000, -0.013855) 37 O ( 0.000000, 0.000000, 0.066182) 38 O ( 0.000000, 0.000000, 0.001911) 39 O ( 0.000000, 0.000000, -0.001466) 40 O ( 0.000000, 0.000000, -0.097949) 41 O ( 0.000000, 0.000000, 0.057373) 42 O ( 0.000000, 0.000000, 0.050983) 43 O ( 0.000000, 0.000000, 0.137804) 44 O ( 0.000000, 0.000000, 0.138784) 45 O ( 0.000000, 0.000000, 0.138470) 46 Ru ( 0.000000, 0.000000, -0.133009) 47 Ru ( 0.000000, 0.000000, 0.566819) 48 Ru ( 0.000000, 0.000000, -0.080614) 49 Ru ( 0.000000, 0.000000, 0.012668) 50 Ru ( 0.000000, 0.000000, 0.055545) 51 Ru ( 0.000000, 0.000000, 0.010571) 52 Ru ( 0.000000, 0.000000, -0.330836) 53 Ru ( 0.000000, 0.000000, -0.129657) 54 Ru ( 0.000000, 0.000000, 0.566890) 55 Ru ( 0.000000, 0.000000, -0.091851) 56 Ru ( 0.000000, 0.000000, 0.008341) 57 Ru ( 0.000000, 0.000000, 0.109335) 58 Ru ( 0.000000, 0.000000, -0.041896) 59 Ru ( 0.000000, 0.000000, -0.833597) 60 Ru ( 0.000000, 0.000000, -0.127569) 61 Ru ( 0.000000, 0.000000, 0.563501) 62 Ru ( 0.000000, 0.000000, -0.093294) 63 Ru ( 0.000000, 0.000000, 0.015929) 64 Ru ( 0.000000, 0.000000, 0.096733) 65 Ru ( 0.000000, 0.000000, 0.019100) 66 Ru ( 0.000000, 0.000000, -0.330842) 67 Ni ( 0.000000, 0.000000, 1.071919) 68 Ni ( 0.000000, 0.000000, 1.037638) 69 O ( 0.000000, 0.000000, 0.043115) 70 Ni ( 0.000000, 0.000000, 1.013206) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +396.474429 Potential: -540.791840 External: +0.000000 XC: -379.557194 Entropy (-ST): -1.677638 Local: +22.707479 -------------------------- Free energy: -502.844763 Extrapolated: -502.005944 Dipole-layer corrected work functions: 5.646096, 5.968310 eV Spin contamination: 2.955932 electrons Fermi level: -5.80720 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.99839 0.29041 -5.78227 0.14600 0 332 -5.97091 0.27904 -5.75437 0.12364 0 333 -5.92903 0.25725 -5.70434 0.08779 0 334 -5.83595 0.19046 -5.69486 0.08179 1 331 -5.95751 0.27268 -5.75059 0.12071 1 332 -5.93356 0.25988 -5.72776 0.10374 1 333 -5.86636 0.21457 -5.69836 0.08397 1 334 -5.82792 0.18387 -5.68522 0.07599 No gap Forces in eV/Ang: 0 O -0.00159 0.00293 -0.31999 1 O 0.00538 0.00075 0.45153 2 O -0.47328 -0.00046 -0.66868 3 O 0.47159 0.00161 -0.66675 4 O 0.02364 0.01362 -0.00696 5 O -0.05168 -0.00692 0.33046 6 O -0.05193 -0.00531 -0.04145 7 O 0.04603 -0.00150 -0.05415 8 O 0.07644 -0.00481 0.02316 9 O 0.03278 0.06265 0.31390 10 O 0.03007 0.03224 0.11652 11 O 0.02639 0.04407 0.04918 12 O 0.09227 0.05562 0.08323 13 O -0.07395 0.07350 0.16196 14 O -0.00027 -0.00466 -0.32176 15 O 0.00322 -0.00416 0.43655 16 O -0.47265 0.00043 -0.66939 17 O 0.47533 -0.00009 -0.66765 18 O 0.03060 0.00010 -0.01184 19 O -0.07106 -0.02054 0.28154 20 O -0.04475 0.00291 -0.05410 21 O 0.03642 0.00716 -0.05441 22 O -0.16856 0.04925 0.13490 23 O -0.04488 -0.17633 0.09102 24 O 0.09672 0.01030 -0.10453 25 O -0.00085 0.04109 -0.02253 26 O 0.10947 0.04016 -0.17683 27 O -0.29678 -0.00050 0.36930 28 O 0.00099 0.00152 -0.31980 29 O -0.00033 0.00322 0.44123 30 O -0.47277 0.00015 -0.66784 31 O 0.47079 -0.00151 -0.66684 32 O 0.02016 -0.00805 -0.07857 33 O -0.07632 0.02402 0.30390 34 O -0.04958 0.00271 -0.04767 35 O 0.04738 -0.00588 -0.05024 36 O -0.11788 -0.06843 0.11576 37 O -0.03986 0.09256 -0.04405 38 O 0.06096 -0.04197 0.00338 39 O 0.01849 -0.07384 0.01335 40 O 0.17262 -0.11257 -0.06533 41 O -0.16008 -0.09095 0.19440 42 O 0.26227 0.05893 0.07163 43 O -0.00013 -0.00100 1.52174 44 O -0.00054 0.00266 1.51850 45 O 0.00004 -0.00168 1.52006 46 Ru -0.00032 0.00065 1.64326 47 Ru 0.00043 0.00222 -2.45720 48 Ru -0.01664 -0.00998 0.44966 49 Ru 0.00792 0.01677 -0.37454 50 Ru 0.01280 -0.02087 -0.01323 51 Ru -0.04734 0.00869 -0.71959 52 Ru 0.12428 0.01631 0.35679 53 Ru -0.00291 0.00160 1.64046 54 Ru -0.00240 -0.00233 -2.45864 55 Ru -0.00496 0.00738 0.39389 56 Ru 0.01732 0.00293 -0.35337 57 Ru 0.04771 0.08668 0.03767 58 Ru -0.03691 0.09380 -0.63164 59 Ru -0.49162 0.08630 0.20984 60 Ru -0.00255 -0.00228 1.63925 61 Ru 0.00170 0.00021 -2.45473 62 Ru 0.00868 0.00313 0.44141 63 Ru -0.00209 -0.01818 -0.36999 64 Ru 0.04519 -0.05969 0.09868 65 Ru -0.00122 -0.10644 -0.69867 66 Ru 0.28942 -0.05231 0.18103 67 Ni -0.07867 0.52286 -0.25049 68 Ni -0.04823 -0.54226 -0.15924 69 O 0.08618 -0.06810 0.05095 70 Ni 0.13334 -0.00420 0.14700 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O O OOu O ORu Ni O O Ru O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O 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 3.194954 -0.002402 20.177256 ( 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 0.048690 -0.002418 23.373732 ( 0.0000, 0.0000, 0.0000) 9 O 3.190439 -0.003522 22.605362 ( 0.0000, 0.0000, 0.0000) 10 O 1.236471 1.557750 21.404662 ( 0.0000, 0.0000, 0.0000) 11 O 5.155276 1.558695 21.427813 ( 0.0000, 0.0000, 0.0000) 12 O 0.088618 -0.005193 25.847673 ( 0.0000, 0.0000, 0.0000) 13 O 4.553719 1.511137 24.746557 ( 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 3.195869 3.109809 20.167931 ( 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 0.051872 3.152363 23.380014 ( 0.0000, 0.0000, 0.0000) 23 O 3.161103 3.133326 22.646543 ( 0.0000, 0.0000, 0.0000) 24 O 1.241691 4.665638 21.404559 ( 0.0000, 0.0000, 0.0000) 25 O 5.154139 4.657289 21.426400 ( 0.0000, 0.0000, 0.0000) 26 O 0.154679 3.192180 25.823724 ( 0.0000, 0.0000, 0.0000) 27 O 4.305007 4.656407 24.765251 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200084 6.218909 20.173699 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030317 6.175239 23.382805 ( 0.0000, 0.0000, 0.0000) 37 O 3.167039 6.196623 22.661109 ( 0.0000, 0.0000, 0.0000) 38 O 1.233316 7.766112 21.413142 ( 0.0000, 0.0000, 0.0000) 39 O 5.155186 7.774092 21.432051 ( 0.0000, 0.0000, 0.0000) 40 O 0.084345 6.162036 25.811757 ( 0.0000, 0.0000, 0.0000) 41 O 4.530722 7.825360 24.732032 ( 0.0000, 0.0000, 0.0000) 42 O 1.984499 7.741491 24.765750 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000412 0.000893 21.408656 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197354 1.561231 21.453151 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.063855 1.538895 24.673414 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008545 3.113698 21.408518 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200010 4.664934 21.457748 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.196550 4.658242 24.742919 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.005591 6.212297 21.411754 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194686 7.763999 21.458882 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.039371 7.796806 24.692164 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.285767 6.275900 24.538118 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.290817 3.044113 24.524789 ( 0.0000, 0.0000, 2.8000) 69 O 2.009270 1.571166 24.765641 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.227583 -0.003321 24.544376 ( 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 03:00:52 -1.57 +inf -502.335229 3 1 +3.8828 iter: 2 03:01:50 -1.93 -2.47 -520.374375 3 1 +2.4935 iter: 3 03:02:50 -2.16 -1.50 -502.053563 4 1 +3.4934 iter: 4 03:03:47 -2.72 -2.52 -502.175435 3 1 +3.8294 iter: 5 03:04:45 -3.34 -2.64 -502.124038 3 1 +3.8035 iter: 6 03:05:43 -3.78 -2.86 -502.090263 3 1 +3.7693 iter: 7 03:06:41 -4.27 -3.09 -502.095157 2 1 +3.7870 iter: 8 03:07:39 -4.49 -3.20 -502.089893 3 1 +3.7719 iter: 9 03:08:37 -4.61 -3.26 -502.091754 2 1 +3.7981 iter: 10 03:09:35 -4.79 -3.41 -502.091992 3 1 +3.7722 iter: 11 03:10:32 -4.97 -3.33 -502.095164 3 1 +3.8085 iter: 12 03:11:30 -5.06 -3.42 -502.090427 3 1 +3.7829 iter: 13 03:12:28 -4.94 -3.18 -502.095168 2 1 +3.8009 iter: 14 03:13:26 -5.20 -3.41 -502.094028 2 1 +3.8008 iter: 15 03:14:23 -5.52 -3.57 -502.092779 2 1 +3.8025 iter: 16 03:15:21 -5.98 -3.69 -502.092819 2 1 +3.8005 iter: 17 03:16:19 -6.21 -3.70 -502.092463 2 1 +3.8064 iter: 18 03:17:17 -5.60 -3.86 -502.089881 2 1 +3.7965 iter: 19 03:18:15 -5.54 -3.52 -502.092597 2 1 +3.8076 iter: 20 03:19:13 -6.23 -3.86 -502.091822 2 1 +3.8083 iter: 21 03:20:10 -6.27 -4.22 -502.091052 2 1 +3.8077 iter: 22 03:21:09 -6.43 -4.22 -502.091004 2 1 +3.8079 iter: 23 03:22:06 -6.99 -4.20 -502.091084 2 1 +3.8101 iter: 24 03:23:04 -7.07 -4.20 -502.091535 2 1 +3.8116 iter: 25 03:24:02 -7.41 -4.56 -502.091324 2 1 +3.8119 Converged after 25 iterations. Dipole moment: (-75.813899, -42.106663, -0.119391) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.806769) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002381) 1 O ( 0.000000, 0.000000, 0.025215) 2 O ( 0.000000, 0.000000, -0.008811) 3 O ( 0.000000, 0.000000, -0.009143) 4 O ( 0.000000, 0.000000, -0.007968) 5 O ( 0.000000, 0.000000, 0.001127) 6 O ( 0.000000, 0.000000, -0.001222) 7 O ( 0.000000, 0.000000, -0.001337) 8 O ( 0.000000, 0.000000, -0.009368) 9 O ( 0.000000, 0.000000, 0.066348) 10 O ( 0.000000, 0.000000, 0.001140) 11 O ( 0.000000, 0.000000, -0.001569) 12 O ( 0.000000, 0.000000, -0.034087) 13 O ( 0.000000, 0.000000, 0.054590) 14 O ( 0.000000, 0.000000, -0.001033) 15 O ( 0.000000, 0.000000, 0.024960) 16 O ( 0.000000, 0.000000, -0.008937) 17 O ( 0.000000, 0.000000, -0.009065) 18 O ( 0.000000, 0.000000, -0.005459) 19 O ( 0.000000, 0.000000, 0.000252) 20 O ( 0.000000, 0.000000, -0.001122) 21 O ( 0.000000, 0.000000, -0.001058) 22 O ( 0.000000, 0.000000, -0.015939) 23 O ( 0.000000, 0.000000, 0.060364) 24 O ( 0.000000, 0.000000, 0.000017) 25 O ( 0.000000, 0.000000, 0.002314) 26 O ( 0.000000, 0.000000, -0.077439) 27 O ( 0.000000, 0.000000, -0.001747) 28 O ( 0.000000, 0.000000, -0.000837) 29 O ( 0.000000, 0.000000, 0.024829) 30 O ( 0.000000, 0.000000, -0.008746) 31 O ( 0.000000, 0.000000, -0.009122) 32 O ( 0.000000, 0.000000, -0.005871) 33 O ( 0.000000, 0.000000, -0.000494) 34 O ( 0.000000, 0.000000, -0.001187) 35 O ( 0.000000, 0.000000, -0.001314) 36 O ( 0.000000, 0.000000, -0.011163) 37 O ( 0.000000, 0.000000, 0.064341) 38 O ( 0.000000, 0.000000, 0.001300) 39 O ( 0.000000, 0.000000, -0.001873) 40 O ( 0.000000, 0.000000, -0.084684) 41 O ( 0.000000, 0.000000, 0.061511) 42 O ( 0.000000, 0.000000, 0.044519) 43 O ( 0.000000, 0.000000, 0.137418) 44 O ( 0.000000, 0.000000, 0.138273) 45 O ( 0.000000, 0.000000, 0.137983) 46 Ru ( 0.000000, 0.000000, -0.136638) 47 Ru ( 0.000000, 0.000000, 0.566203) 48 Ru ( 0.000000, 0.000000, -0.076179) 49 Ru ( 0.000000, 0.000000, 0.011757) 50 Ru ( 0.000000, 0.000000, 0.053726) 51 Ru ( 0.000000, 0.000000, 0.005288) 52 Ru ( 0.000000, 0.000000, -0.324777) 53 Ru ( 0.000000, 0.000000, -0.132923) 54 Ru ( 0.000000, 0.000000, 0.567300) 55 Ru ( 0.000000, 0.000000, -0.089709) 56 Ru ( 0.000000, 0.000000, 0.010778) 57 Ru ( 0.000000, 0.000000, 0.098782) 58 Ru ( 0.000000, 0.000000, -0.043500) 59 Ru ( 0.000000, 0.000000, -0.765371) 60 Ru ( 0.000000, 0.000000, -0.131365) 61 Ru ( 0.000000, 0.000000, 0.563374) 62 Ru ( 0.000000, 0.000000, -0.091233) 63 Ru ( 0.000000, 0.000000, 0.015813) 64 Ru ( 0.000000, 0.000000, 0.085814) 65 Ru ( 0.000000, 0.000000, 0.012383) 66 Ru ( 0.000000, 0.000000, -0.317588) 67 Ni ( 0.000000, 0.000000, 1.071850) 68 Ni ( 0.000000, 0.000000, 1.035586) 69 O ( 0.000000, 0.000000, 0.035608) 70 Ni ( 0.000000, 0.000000, 1.008832) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +399.319340 Potential: -543.173276 External: +0.000000 XC: -380.074950 Entropy (-ST): -1.677369 Local: +22.676247 -------------------------- Free energy: -502.930009 Extrapolated: -502.091324 Dipole-layer corrected work functions: 5.647442, 6.009664 eV Spin contamination: 2.808358 electrons Fermi level: -5.82855 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.03002 0.29411 -5.79472 0.13874 0 332 -5.99248 0.27915 -5.77462 0.12278 0 333 -5.95045 0.25729 -5.72287 0.08597 0 334 -5.87473 0.20448 -5.71482 0.08094 1 331 -5.98058 0.27353 -5.77769 0.12517 1 332 -5.95375 0.25921 -5.76408 0.11473 1 333 -5.90656 0.22857 -5.72633 0.08820 1 334 -5.84680 0.18183 -5.71009 0.07807 No gap Forces in eV/Ang: 0 O -0.00015 0.00295 -0.32258 1 O 0.00599 0.00081 0.44363 2 O -0.47300 -0.00062 -0.66975 3 O 0.47080 0.00164 -0.66769 4 O 0.02706 0.01233 -0.09806 5 O -0.04881 -0.00486 0.33125 6 O -0.05231 -0.00647 -0.03859 7 O 0.04760 -0.00173 -0.04832 8 O 0.10179 0.04331 0.05498 9 O 0.02613 0.07873 0.23232 10 O 0.03265 0.03464 0.07158 11 O 0.02256 0.04469 0.02343 12 O 0.13921 0.05157 0.08834 13 O -0.12473 0.10270 0.11654 14 O 0.00033 -0.00422 -0.32294 15 O 0.00292 -0.00482 0.42733 16 O -0.47296 0.00039 -0.67054 17 O 0.47575 -0.00008 -0.66854 18 O 0.03274 0.00346 -0.08912 19 O -0.06437 -0.02734 0.27971 20 O -0.04358 0.00217 -0.05305 21 O 0.03635 0.00561 -0.05202 22 O -0.19698 -0.00406 0.17020 23 O -0.01505 -0.20242 -0.03906 24 O 0.08729 0.00974 -0.11705 25 O -0.01412 0.03871 -0.03748 26 O 0.10298 -0.06014 -0.15980 27 O -0.35548 0.02940 0.23157 28 O 0.00160 0.00123 -0.31945 29 O 0.00014 0.00394 0.43111 30 O -0.47250 0.00043 -0.66902 31 O 0.47011 -0.00164 -0.66779 32 O 0.02704 -0.01168 -0.16637 33 O -0.06882 0.02971 0.31121 34 O -0.04878 0.00477 -0.04470 35 O 0.04734 -0.00387 -0.04625 36 O -0.15080 -0.04557 0.14490 37 O -0.03214 0.09408 -0.22505 38 O 0.05595 -0.03889 -0.01483 39 O 0.01235 -0.07661 -0.00168 40 O 0.12307 -0.06014 -0.03773 41 O -0.17885 -0.13923 0.12321 42 O 0.26349 0.11270 -0.04720 43 O -0.00011 -0.00091 1.51771 44 O -0.00045 0.00260 1.51424 45 O 0.00008 -0.00175 1.51594 46 Ru 0.00001 0.00076 1.64108 47 Ru 0.00058 0.00323 -2.45637 48 Ru -0.01799 -0.00892 0.40673 49 Ru 0.00275 0.02214 -0.37704 50 Ru 0.01517 -0.01104 0.05372 51 Ru -0.04400 -0.03346 -0.51183 52 Ru 0.09043 0.03417 0.34874 53 Ru -0.00254 0.00207 1.63813 54 Ru -0.00192 -0.00218 -2.45942 55 Ru -0.00383 0.00805 0.34277 56 Ru 0.01156 0.00746 -0.34926 57 Ru 0.02204 0.06167 0.09518 58 Ru -0.02934 0.03374 -0.47021 59 Ru -0.29195 0.08868 0.16387 60 Ru -0.00206 -0.00281 1.63651 61 Ru 0.00165 -0.00093 -2.45492 62 Ru 0.00657 0.00105 0.37329 63 Ru -0.00718 -0.02809 -0.36968 64 Ru 0.01736 -0.04968 0.11478 65 Ru 0.00180 -0.01013 -0.51224 66 Ru 0.25419 -0.05387 0.15026 67 Ni -0.12207 0.51772 0.07580 68 Ni -0.06618 -0.54024 0.08329 69 O 0.09564 -0.11642 -0.06983 70 Ni 0.18279 0.01497 0.37735 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ni Ru O O O Ni Ru OO OOu O Ru Ni O O Ru O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O 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 3.196056 -0.002252 20.175206 ( 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 0.049622 -0.005523 23.374717 ( 0.0000, 0.0000, 0.0000) 9 O 3.192196 -0.004895 22.601091 ( 0.0000, 0.0000, 0.0000) 10 O 1.236600 1.559235 21.409094 ( 0.0000, 0.0000, 0.0000) 11 O 5.156847 1.560616 21.429324 ( 0.0000, 0.0000, 0.0000) 12 O 0.087909 -0.005067 25.857731 ( 0.0000, 0.0000, 0.0000) 13 O 4.560248 1.509476 24.767720 ( 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 3.197272 3.110031 20.165006 ( 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 0.044015 3.161327 23.385491 ( 0.0000, 0.0000, 0.0000) 23 O 3.157979 3.133150 22.638529 ( 0.0000, 0.0000, 0.0000) 24 O 1.245284 4.666244 21.400293 ( 0.0000, 0.0000, 0.0000) 25 O 5.154812 4.659300 21.424616 ( 0.0000, 0.0000, 0.0000) 26 O 0.160386 3.201304 25.822787 ( 0.0000, 0.0000, 0.0000) 27 O 4.278376 4.658609 24.793006 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200416 6.218706 20.167876 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.027775 6.168790 23.389195 ( 0.0000, 0.0000, 0.0000) 37 O 3.163109 6.197422 22.650019 ( 0.0000, 0.0000, 0.0000) 38 O 1.234880 7.764161 21.413167 ( 0.0000, 0.0000, 0.0000) 39 O 5.156813 7.770508 21.432026 ( 0.0000, 0.0000, 0.0000) 40 O 0.097577 6.153556 25.810245 ( 0.0000, 0.0000, 0.0000) 41 O 4.533881 7.824790 24.751718 ( 0.0000, 0.0000, 0.0000) 42 O 1.991539 7.743691 24.781322 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000894 0.000070 21.408486 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197583 1.561140 21.437660 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.070546 1.537837 24.677460 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.010372 3.116892 21.409708 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200727 4.666218 21.442500 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.232287 4.659412 24.755509 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008224 6.210057 21.415058 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195870 7.762601 21.442211 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.049056 7.799229 24.698649 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.290812 6.299164 24.505972 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.294079 3.021338 24.499674 ( 0.0000, 0.0000, 2.8000) 69 O 2.013540 1.566582 24.780878 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.231368 -0.005330 24.530941 ( 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 03:26:15 -1.50 +inf -503.222427 3 1 +3.7988 iter: 2 03:27:13 -1.36 -2.11 -588.953854 35 1 -0.0452 iter: 3 03:28:11 -1.64 -1.26 -502.359125 37 1 +2.8733 iter: 4 03:29:09 -2.15 -2.28 -502.169931 3 1 +3.9147 iter: 5 03:30:07 -2.82 -2.78 -502.179673 3 1 +3.8986 iter: 6 03:31:03 -3.47 -2.88 -502.155284 3 1 +3.8403 iter: 7 03:31:58 -3.91 -3.03 -502.160739 3 1 +3.7834 iter: 8 03:32:53 -4.08 -2.97 -502.158312 3 1 +3.8623 iter: 9 03:33:49 -4.60 -3.18 -502.154903 2 1 +3.8621 iter: 10 03:34:44 -4.79 -3.24 -502.153278 3 1 +3.8347 iter: 11 03:35:40 -4.81 -3.28 -502.154976 3 1 +3.8509 iter: 12 03:36:35 -4.94 -3.47 -502.155906 3 1 +3.8820 iter: 13 03:37:30 -5.26 -3.52 -502.154893 3 1 +3.8663 iter: 14 03:38:26 -5.34 -3.68 -502.154617 2 1 +3.8666 iter: 15 03:39:21 -5.47 -3.81 -502.160873 2 1 +3.8848 iter: 16 03:40:16 -5.80 -3.35 -502.157176 2 1 +3.8786 iter: 17 03:41:11 -6.00 -3.58 -502.155581 2 1 +3.8731 iter: 18 03:42:06 -6.16 -3.84 -502.156038 2 1 +3.8813 iter: 19 03:43:02 -6.21 -3.94 -502.156085 2 1 +3.8740 iter: 20 03:43:57 -6.22 -3.83 -502.155561 2 1 +3.8738 iter: 21 03:44:52 -6.16 -4.17 -502.155220 2 1 +3.8726 iter: 22 03:45:47 -6.50 -4.23 -502.156366 2 1 +3.8781 iter: 23 03:46:43 -6.37 -3.99 -502.155490 2 1 +3.8744 iter: 24 03:47:38 -6.66 -4.53 -502.155526 2 1 +3.8753 iter: 25 03:48:33 -7.12 -4.36 -502.155568 2 1 +3.8741 iter: 26 03:49:29 -7.40 -4.53 -502.155691 2 1 +3.8750 Converged after 26 iterations. Dipole moment: (-75.477353, -41.628856, -0.131475) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.873361) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002729) 1 O ( 0.000000, 0.000000, 0.025397) 2 O ( 0.000000, 0.000000, -0.008977) 3 O ( 0.000000, 0.000000, -0.009322) 4 O ( 0.000000, 0.000000, -0.007932) 5 O ( 0.000000, 0.000000, 0.001398) 6 O ( 0.000000, 0.000000, -0.001151) 7 O ( 0.000000, 0.000000, -0.001418) 8 O ( 0.000000, 0.000000, -0.009459) 9 O ( 0.000000, 0.000000, 0.065785) 10 O ( 0.000000, 0.000000, 0.000554) 11 O ( 0.000000, 0.000000, -0.001899) 12 O ( 0.000000, 0.000000, -0.021806) 13 O ( 0.000000, 0.000000, 0.056230) 14 O ( 0.000000, 0.000000, -0.001283) 15 O ( 0.000000, 0.000000, 0.025121) 16 O ( 0.000000, 0.000000, -0.009080) 17 O ( 0.000000, 0.000000, -0.009223) 18 O ( 0.000000, 0.000000, -0.004686) 19 O ( 0.000000, 0.000000, 0.000106) 20 O ( 0.000000, 0.000000, -0.001129) 21 O ( 0.000000, 0.000000, -0.001201) 22 O ( 0.000000, 0.000000, -0.013239) 23 O ( 0.000000, 0.000000, 0.058870) 24 O ( 0.000000, 0.000000, -0.001239) 25 O ( 0.000000, 0.000000, 0.002139) 26 O ( 0.000000, 0.000000, -0.064825) 27 O ( 0.000000, 0.000000, -0.001697) 28 O ( 0.000000, 0.000000, -0.001101) 29 O ( 0.000000, 0.000000, 0.025042) 30 O ( 0.000000, 0.000000, -0.008922) 31 O ( 0.000000, 0.000000, -0.009315) 32 O ( 0.000000, 0.000000, -0.005253) 33 O ( 0.000000, 0.000000, -0.000522) 34 O ( 0.000000, 0.000000, -0.001145) 35 O ( 0.000000, 0.000000, -0.001370) 36 O ( 0.000000, 0.000000, -0.008931) 37 O ( 0.000000, 0.000000, 0.062619) 38 O ( 0.000000, 0.000000, 0.000650) 39 O ( 0.000000, 0.000000, -0.002215) 40 O ( 0.000000, 0.000000, -0.070649) 41 O ( 0.000000, 0.000000, 0.065152) 42 O ( 0.000000, 0.000000, 0.037020) 43 O ( 0.000000, 0.000000, 0.137219) 44 O ( 0.000000, 0.000000, 0.137893) 45 O ( 0.000000, 0.000000, 0.137650) 46 Ru ( 0.000000, 0.000000, -0.139642) 47 Ru ( 0.000000, 0.000000, 0.564893) 48 Ru ( 0.000000, 0.000000, -0.069996) 49 Ru ( 0.000000, 0.000000, 0.010610) 50 Ru ( 0.000000, 0.000000, 0.053525) 51 Ru ( 0.000000, 0.000000, 0.000048) 52 Ru ( 0.000000, 0.000000, -0.343587) 53 Ru ( 0.000000, 0.000000, -0.135682) 54 Ru ( 0.000000, 0.000000, 0.567470) 55 Ru ( 0.000000, 0.000000, -0.086602) 56 Ru ( 0.000000, 0.000000, 0.013293) 57 Ru ( 0.000000, 0.000000, 0.086592) 58 Ru ( 0.000000, 0.000000, -0.042640) 59 Ru ( 0.000000, 0.000000, -0.677924) 60 Ru ( 0.000000, 0.000000, -0.134639) 61 Ru ( 0.000000, 0.000000, 0.562824) 62 Ru ( 0.000000, 0.000000, -0.088008) 63 Ru ( 0.000000, 0.000000, 0.015181) 64 Ru ( 0.000000, 0.000000, 0.073803) 65 Ru ( 0.000000, 0.000000, 0.005159) 66 Ru ( 0.000000, 0.000000, -0.329745) 67 Ni ( 0.000000, 0.000000, 1.076482) 68 Ni ( 0.000000, 0.000000, 1.040597) 69 O ( 0.000000, 0.000000, 0.027782) 70 Ni ( 0.000000, 0.000000, 1.002502) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +401.589121 Potential: -545.078742 External: +0.000000 XC: -380.487154 Entropy (-ST): -1.676365 Local: +22.659266 -------------------------- Free energy: -502.993873 Extrapolated: -502.155691 Dipole-layer corrected work functions: 5.647386, 6.046271 eV Spin contamination: 2.703584 electrons Fermi level: -5.84683 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.05136 0.29516 -5.80309 0.13079 0 332 -6.01061 0.27908 -5.79097 0.12129 0 333 -5.96819 0.25698 -5.74109 0.08593 0 334 -5.90849 0.21648 -5.72851 0.07816 1 331 -6.00106 0.27460 -5.81931 0.14388 1 332 -5.97166 0.25900 -5.79069 0.12108 1 333 -5.93665 0.23686 -5.74574 0.08894 1 334 -5.86326 0.18033 -5.73031 0.07924 No gap Forces in eV/Ang: 0 O 0.00155 0.00251 -0.32489 1 O 0.00641 0.00078 0.43041 2 O -0.47195 -0.00087 -0.66982 3 O 0.46926 0.00153 -0.66759 4 O 0.02820 0.00890 -0.20006 5 O -0.04635 -0.00268 0.34415 6 O -0.05001 -0.00764 -0.03690 7 O 0.04690 -0.00181 -0.04298 8 O 0.10942 0.08345 0.08120 9 O 0.02469 0.07668 0.09119 10 O 0.02950 0.02850 0.00564 11 O 0.01771 0.03704 -0.00176 12 O 0.12896 0.03304 0.07934 13 O -0.17959 0.13483 0.01273 14 O 0.00100 -0.00246 -0.32342 15 O 0.00238 -0.00527 0.41249 16 O -0.47274 0.00036 -0.67064 17 O 0.47570 -0.00007 -0.66851 18 O 0.03110 -0.00000 -0.15923 19 O -0.05403 -0.03277 0.28872 20 O -0.04015 0.00081 -0.05318 21 O 0.03441 0.00355 -0.05031 22 O -0.18631 -0.02274 0.17004 23 O 0.01510 -0.19668 -0.19432 24 O 0.07959 0.00627 -0.12759 25 O -0.02659 0.03051 -0.05260 26 O 0.07412 -0.12324 -0.10883 27 O -0.34379 -0.02512 0.07284 28 O 0.00216 0.00035 -0.31891 29 O 0.00039 0.00465 0.41523 30 O -0.47154 0.00076 -0.66925 31 O 0.46877 -0.00160 -0.66769 32 O 0.02224 -0.01387 -0.22620 33 O -0.05828 0.03516 0.32706 34 O -0.04534 0.00737 -0.04279 35 O 0.04494 -0.00153 -0.04295 36 O -0.15964 -0.02580 0.14678 37 O -0.01746 0.10213 -0.35713 38 O 0.03723 -0.02299 -0.02620 39 O 0.00293 -0.07201 -0.01522 40 O 0.08896 0.01469 -0.02018 41 O -0.13079 -0.09380 0.02386 42 O 0.22630 0.14833 -0.16562 43 O -0.00009 -0.00064 1.51616 44 O -0.00030 0.00231 1.51248 45 O 0.00015 -0.00172 1.51425 46 Ru 0.00038 0.00064 1.64004 47 Ru 0.00070 0.00420 -2.45100 48 Ru -0.01843 -0.00780 0.34605 49 Ru -0.00336 0.02762 -0.37431 50 Ru 0.01881 -0.00159 0.11401 51 Ru -0.02720 -0.06170 -0.25165 52 Ru 0.06197 0.03337 0.31905 53 Ru -0.00202 0.00273 1.63703 54 Ru -0.00153 -0.00160 -2.45581 55 Ru -0.00129 0.00882 0.27721 56 Ru 0.00412 0.01147 -0.33803 57 Ru -0.00743 0.03338 0.14014 58 Ru -0.01520 -0.03039 -0.27528 59 Ru -0.10670 0.06254 0.04402 60 Ru -0.00149 -0.00327 1.63522 61 Ru 0.00156 -0.00255 -2.45096 62 Ru 0.00560 -0.00149 0.28610 63 Ru -0.01228 -0.03811 -0.36403 64 Ru -0.00926 -0.03684 0.11788 65 Ru 0.00747 0.07624 -0.27034 66 Ru 0.19247 -0.03353 0.12816 67 Ni -0.13412 0.44408 0.33637 68 Ni -0.06104 -0.47173 0.28567 69 O 0.06477 -0.16430 -0.20758 70 Ni 0.22520 0.02522 0.51983 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ni Ru O O O Ni Ru OO OOu O Ru Ni O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.197493 -0.001972 20.169504 ( 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 0.052406 -0.006417 23.377149 ( 0.0000, 0.0000, 0.0000) 9 O 3.194135 -0.004682 22.598827 ( 0.0000, 0.0000, 0.0000) 10 O 1.237253 1.560951 21.412622 ( 0.0000, 0.0000, 0.0000) 11 O 5.158449 1.562844 21.430501 ( 0.0000, 0.0000, 0.0000) 12 O 0.089471 -0.004392 25.867399 ( 0.0000, 0.0000, 0.0000) 13 O 4.562120 1.510717 24.784966 ( 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 3.199004 3.110164 20.159505 ( 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 0.034170 3.168375 23.393086 ( 0.0000, 0.0000, 0.0000) 23 O 3.155822 3.129417 22.627889 ( 0.0000, 0.0000, 0.0000) 24 O 1.249732 4.666840 21.394367 ( 0.0000, 0.0000, 0.0000) 25 O 5.154847 4.661488 21.422131 ( 0.0000, 0.0000, 0.0000) 26 O 0.166304 3.206375 25.820202 ( 0.0000, 0.0000, 0.0000) 27 O 4.250152 4.659567 24.816744 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201059 6.218283 20.158821 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.022719 6.163000 23.397121 ( 0.0000, 0.0000, 0.0000) 37 O 3.159614 6.200085 22.634075 ( 0.0000, 0.0000, 0.0000) 38 O 1.236770 7.762217 21.412716 ( 0.0000, 0.0000, 0.0000) 39 O 5.158171 7.766238 21.431711 ( 0.0000, 0.0000, 0.0000) 40 O 0.110103 6.147127 25.808632 ( 0.0000, 0.0000, 0.0000) 41 O 4.534383 7.823042 24.768023 ( 0.0000, 0.0000, 0.0000) 42 O 2.001378 7.748376 24.790707 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001669 -0.000628 21.410541 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197340 1.559937 21.420766 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.077200 1.537581 24.686762 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.011658 3.120087 21.413335 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.201070 4.666545 21.425188 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.263247 4.661432 24.766146 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010167 6.207556 21.419935 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196998 7.763001 21.424015 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.060431 7.800616 24.706435 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.292513 6.326223 24.486266 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.295696 2.994124 24.484746 ( 0.0000, 0.0000, 2.8000) 69 O 2.018096 1.559554 24.789096 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.238853 -0.006526 24.529724 ( 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 03:51:37 -1.54 +inf -502.385193 3 1 +4.0256 iter: 2 03:52:32 -1.97 -2.51 -517.849375 3 1 +3.1063 iter: 3 03:53:28 -2.24 -1.52 -502.087103 3 1 +3.9442 iter: 4 03:54:23 -2.73 -2.89 -502.360704 3 1 +4.2084 iter: 5 03:55:18 -3.32 -2.54 -502.262650 3 1 +4.0424 iter: 6 03:56:14 -3.68 -2.76 -502.225810 2 1 +3.9395 iter: 7 03:57:09 -4.12 -2.85 -502.238575 3 1 +3.8817 iter: 8 03:58:04 -4.40 -2.80 -502.220608 3 1 +3.9062 iter: 9 03:58:59 -4.43 -2.99 -502.223701 3 1 +3.9908 iter: 10 03:59:54 -4.77 -3.09 -502.214599 3 1 +3.9506 iter: 11 04:00:50 -4.74 -3.32 -502.225037 3 1 +3.9395 iter: 12 04:01:45 -4.65 -2.96 -502.213376 3 1 +3.9435 iter: 13 04:02:40 -4.86 -3.54 -502.217406 2 1 +3.9684 iter: 14 04:03:35 -5.21 -3.40 -502.216321 2 1 +3.9597 iter: 15 04:04:31 -5.26 -3.45 -502.213359 2 1 +3.9469 iter: 16 04:05:26 -5.62 -3.69 -502.214712 2 1 +3.9601 iter: 17 04:06:21 -6.15 -3.88 -502.214614 2 1 +3.9587 iter: 18 04:07:16 -6.41 -3.94 -502.214224 2 1 +3.9566 iter: 19 04:08:11 -6.41 -4.10 -502.214422 2 1 +3.9586 iter: 20 04:09:07 -6.34 -4.13 -502.214430 2 1 +3.9531 iter: 21 04:10:02 -6.29 -4.09 -502.214572 2 1 +3.9570 iter: 22 04:10:57 -6.34 -4.35 -502.214163 2 1 +3.9508 iter: 23 04:11:52 -6.84 -4.06 -502.214506 2 1 +3.9529 iter: 24 04:12:48 -7.01 -4.39 -502.214561 2 1 +3.9530 iter: 25 04:13:43 -7.16 -4.45 -502.214507 2 1 +3.9515 iter: 26 04:14:39 -7.30 -4.26 -502.214610 2 1 +3.9498 iter: 27 04:15:34 -7.42 -4.53 -502.214704 2 1 +3.9504 Converged after 27 iterations. Dipole moment: (-75.246783, -41.562116, -0.136473) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.950243) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002996) 1 O ( 0.000000, 0.000000, 0.025481) 2 O ( 0.000000, 0.000000, -0.009263) 3 O ( 0.000000, 0.000000, -0.009614) 4 O ( 0.000000, 0.000000, -0.007497) 5 O ( 0.000000, 0.000000, 0.001802) 6 O ( 0.000000, 0.000000, -0.001115) 7 O ( 0.000000, 0.000000, -0.001509) 8 O ( 0.000000, 0.000000, -0.010252) 9 O ( 0.000000, 0.000000, 0.066789) 10 O ( 0.000000, 0.000000, 0.000176) 11 O ( 0.000000, 0.000000, -0.002018) 12 O ( 0.000000, 0.000000, -0.019311) 13 O ( 0.000000, 0.000000, 0.059097) 14 O ( 0.000000, 0.000000, -0.001617) 15 O ( 0.000000, 0.000000, 0.025188) 16 O ( 0.000000, 0.000000, -0.009339) 17 O ( 0.000000, 0.000000, -0.009500) 18 O ( 0.000000, 0.000000, -0.003622) 19 O ( 0.000000, 0.000000, 0.000089) 20 O ( 0.000000, 0.000000, -0.001175) 21 O ( 0.000000, 0.000000, -0.001358) 22 O ( 0.000000, 0.000000, -0.011145) 23 O ( 0.000000, 0.000000, 0.058571) 24 O ( 0.000000, 0.000000, -0.001948) 25 O ( 0.000000, 0.000000, 0.002040) 26 O ( 0.000000, 0.000000, -0.053911) 27 O ( 0.000000, 0.000000, -0.000712) 28 O ( 0.000000, 0.000000, -0.001470) 29 O ( 0.000000, 0.000000, 0.025171) 30 O ( 0.000000, 0.000000, -0.009211) 31 O ( 0.000000, 0.000000, -0.009610) 32 O ( 0.000000, 0.000000, -0.004213) 33 O ( 0.000000, 0.000000, -0.000372) 34 O ( 0.000000, 0.000000, -0.001116) 35 O ( 0.000000, 0.000000, -0.001442) 36 O ( 0.000000, 0.000000, -0.007701) 37 O ( 0.000000, 0.000000, 0.061458) 38 O ( 0.000000, 0.000000, 0.000225) 39 O ( 0.000000, 0.000000, -0.002298) 40 O ( 0.000000, 0.000000, -0.059506) 41 O ( 0.000000, 0.000000, 0.069148) 42 O ( 0.000000, 0.000000, 0.033022) 43 O ( 0.000000, 0.000000, 0.137385) 44 O ( 0.000000, 0.000000, 0.137838) 45 O ( 0.000000, 0.000000, 0.137670) 46 Ru ( 0.000000, 0.000000, -0.144437) 47 Ru ( 0.000000, 0.000000, 0.566005) 48 Ru ( 0.000000, 0.000000, -0.065179) 49 Ru ( 0.000000, 0.000000, 0.010203) 50 Ru ( 0.000000, 0.000000, 0.055519) 51 Ru ( 0.000000, 0.000000, -0.001266) 52 Ru ( 0.000000, 0.000000, -0.373274) 53 Ru ( 0.000000, 0.000000, -0.140493) 54 Ru ( 0.000000, 0.000000, 0.570179) 55 Ru ( 0.000000, 0.000000, -0.085054) 56 Ru ( 0.000000, 0.000000, 0.016211) 57 Ru ( 0.000000, 0.000000, 0.074985) 58 Ru ( 0.000000, 0.000000, -0.036288) 59 Ru ( 0.000000, 0.000000, -0.590934) 60 Ru ( 0.000000, 0.000000, -0.139925) 61 Ru ( 0.000000, 0.000000, 0.564972) 62 Ru ( 0.000000, 0.000000, -0.086128) 63 Ru ( 0.000000, 0.000000, 0.014763) 64 Ru ( 0.000000, 0.000000, 0.063189) 65 Ru ( 0.000000, 0.000000, 0.001610) 66 Ru ( 0.000000, 0.000000, -0.360337) 67 Ni ( 0.000000, 0.000000, 1.090875) 68 Ni ( 0.000000, 0.000000, 1.057774) 69 O ( 0.000000, 0.000000, 0.024270) 70 Ni ( 0.000000, 0.000000, 0.998650) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +402.975048 Potential: -546.267072 External: +0.000000 XC: -380.740030 Entropy (-ST): -1.675522 Local: +22.655112 -------------------------- Free energy: -503.052465 Extrapolated: -502.214704 Dipole-layer corrected work functions: 5.647756, 6.061803 eV Spin contamination: 2.648216 electrons Fermi level: -5.85478 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06060 0.29559 -5.80561 0.12650 0 332 -6.01844 0.27902 -5.79305 0.11680 0 333 -5.97750 0.25778 -5.74585 0.08392 0 334 -5.92621 0.22378 -5.73161 0.07530 1 331 -6.01104 0.27557 -5.84100 0.15521 1 332 -5.98054 0.25954 -5.80360 0.12492 1 333 -5.94927 0.24003 -5.75356 0.08885 1 334 -5.86955 0.17896 -5.73676 0.07834 No gap Forces in eV/Ang: 0 O 0.00348 0.00177 -0.32631 1 O 0.00626 0.00070 0.41010 2 O -0.47090 -0.00116 -0.66998 3 O 0.46777 0.00136 -0.66757 4 O 0.03403 0.01121 -0.27248 5 O -0.04434 -0.00136 0.37438 6 O -0.04480 -0.00862 -0.03967 7 O 0.04318 -0.00161 -0.04084 8 O 0.09878 0.08271 0.10790 9 O 0.03018 0.05643 -0.04350 10 O 0.01891 0.01990 -0.03647 11 O 0.01500 0.01995 -0.01583 12 O 0.09525 0.01146 0.13605 13 O -0.15540 0.09079 -0.01205 14 O 0.00166 0.00037 -0.32307 15 O 0.00158 -0.00507 0.39163 16 O -0.47253 0.00022 -0.67069 17 O 0.47565 -0.00016 -0.66864 18 O 0.02141 -0.01159 -0.17380 19 O -0.04320 -0.03499 0.31087 20 O -0.03498 -0.00119 -0.05776 21 O 0.03074 0.00083 -0.05278 22 O -0.17150 -0.04403 0.12902 23 O 0.01979 -0.15409 -0.24226 24 O 0.06255 -0.00657 -0.13103 25 O -0.02577 0.02268 -0.06225 26 O 0.04391 -0.11023 -0.05561 27 O -0.31051 -0.04078 -0.04332 28 O 0.00262 -0.00124 -0.31855 29 O 0.00039 0.00486 0.39283 30 O -0.47058 0.00116 -0.66958 31 O 0.46748 -0.00134 -0.66767 32 O 0.00646 -0.00479 -0.18033 33 O -0.04734 0.03853 0.34594 34 O -0.03948 0.01022 -0.04569 35 O 0.03986 0.00103 -0.04373 36 O -0.14815 0.00966 0.10780 37 O 0.03807 0.10231 -0.33856 38 O 0.01194 -0.00275 -0.02699 39 O 0.00238 -0.05439 -0.02125 40 O 0.10945 0.04598 0.03752 41 O -0.01818 -0.05950 0.02454 42 O 0.11730 0.19450 -0.17607 43 O -0.00014 -0.00000 1.51681 44 O -0.00013 0.00172 1.51295 45 O 0.00022 -0.00171 1.51461 46 Ru 0.00070 0.00045 1.63863 47 Ru 0.00100 0.00498 -2.44850 48 Ru -0.01764 -0.00615 0.25903 49 Ru -0.00955 0.03220 -0.36208 50 Ru 0.02018 0.00995 0.16047 51 Ru 0.00547 -0.07006 0.01576 52 Ru 0.02371 0.02188 0.21082 53 Ru -0.00147 0.00341 1.63568 54 Ru -0.00130 -0.00099 -2.45422 55 Ru 0.00247 0.00888 0.19253 56 Ru -0.00351 0.01320 -0.31945 57 Ru -0.03254 -0.00257 0.16062 58 Ru 0.01035 -0.07402 -0.07950 59 Ru -0.09465 0.01339 -0.04075 60 Ru -0.00097 -0.00376 1.63402 61 Ru 0.00157 -0.00407 -2.44992 62 Ru 0.00581 -0.00397 0.17836 63 Ru -0.01671 -0.04518 -0.35065 64 Ru -0.03092 -0.01344 0.10254 65 Ru 0.01532 0.12837 -0.02801 66 Ru 0.09545 -0.00791 0.05978 67 Ni -0.10486 0.25039 0.38382 68 Ni -0.04356 -0.29431 0.32519 69 O 0.06954 -0.18315 -0.19999 70 Ni 0.23679 0.03358 0.52720 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru OO OOu O Ru Ni O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.199649 -0.001395 20.158540 ( 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 0.057176 -0.005660 23.381871 ( 0.0000, 0.0000, 0.0000) 9 O 3.196732 -0.003283 22.596709 ( 0.0000, 0.0000, 0.0000) 10 O 1.238325 1.563016 21.415487 ( 0.0000, 0.0000, 0.0000) 11 O 5.160310 1.565364 21.431481 ( 0.0000, 0.0000, 0.0000) 12 O 0.092879 -0.003330 25.879745 ( 0.0000, 0.0000, 0.0000) 13 O 4.560743 1.513566 24.801366 ( 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 3.201109 3.109943 20.151070 ( 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 0.020985 3.174104 23.402943 ( 0.0000, 0.0000, 0.0000) 23 O 3.154102 3.122416 22.613798 ( 0.0000, 0.0000, 0.0000) 24 O 1.255395 4.667208 21.385853 ( 0.0000, 0.0000, 0.0000) 25 O 5.154412 4.664086 21.418488 ( 0.0000, 0.0000, 0.0000) 26 O 0.172877 3.209073 25.816201 ( 0.0000, 0.0000, 0.0000) 27 O 4.216745 4.659699 24.838742 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201768 6.217844 20.147116 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014658 6.157735 23.406760 ( 0.0000, 0.0000, 0.0000) 37 O 3.157387 6.205040 22.612991 ( 0.0000, 0.0000, 0.0000) 38 O 1.238855 7.760330 21.411849 ( 0.0000, 0.0000, 0.0000) 39 O 5.159559 7.761022 21.431083 ( 0.0000, 0.0000, 0.0000) 40 O 0.124770 6.141759 25.807997 ( 0.0000, 0.0000, 0.0000) 41 O 4.534543 7.820113 24.784544 ( 0.0000, 0.0000, 0.0000) 42 O 2.013192 7.757198 24.796250 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002864 -0.001123 21.415649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197208 1.557566 21.403406 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.084173 1.537881 24.700578 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.012291 3.123183 21.419989 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.201554 4.665613 21.405629 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.295940 4.663697 24.775643 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.011450 6.204861 21.426727 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198362 7.765562 21.404631 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.073512 7.801459 24.715241 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.291863 6.357040 24.474550 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.296203 2.962054 24.476725 ( 0.0000, 0.0000, 2.8000) 69 O 2.024209 1.549010 24.793174 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.251141 -0.006955 24.539569 ( 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 04:17:42 -1.44 +inf -502.306128 2 1 +3.9830 iter: 2 04:18:38 -2.23 -2.75 -502.662974 3 1 +4.3145 iter: 3 04:19:34 -2.68 -2.33 -502.888565 3 1 +3.8770 iter: 4 04:20:29 -3.12 -2.18 -502.282100 3 1 +3.9550 iter: 5 04:21:24 -3.51 -2.82 -502.314645 3 1 +4.1491 iter: 6 04:22:19 -3.82 -2.78 -502.262535 3 1 +4.0218 iter: 7 04:23:15 -4.35 -3.20 -502.266640 2 1 +4.0068 iter: 8 04:24:10 -4.67 -3.07 -502.264164 2 1 +4.0355 iter: 9 04:25:05 -4.46 -3.32 -502.272860 3 1 +4.0557 iter: 10 04:26:01 -4.61 -3.16 -502.264117 2 1 +4.0429 iter: 11 04:26:56 -4.76 -3.54 -502.264163 2 1 +4.0388 iter: 12 04:27:51 -5.25 -3.72 -502.263933 2 1 +4.0347 iter: 13 04:28:46 -5.62 -3.84 -502.265317 2 1 +4.0460 iter: 14 04:29:41 -5.94 -3.71 -502.264078 2 1 +4.0350 iter: 15 04:30:37 -6.14 -3.96 -502.264280 2 1 +4.0347 iter: 16 04:31:32 -6.14 -3.91 -502.265048 2 1 +4.0355 iter: 17 04:32:27 -6.03 -3.81 -502.264760 3 1 +4.0407 iter: 18 04:33:22 -6.09 -4.14 -502.264517 2 1 +4.0343 iter: 19 04:34:18 -6.52 -4.12 -502.264718 2 1 +4.0347 iter: 20 04:35:13 -6.72 -4.19 -502.264814 2 1 +4.0343 iter: 21 04:36:09 -6.95 -4.45 -502.264824 2 1 +4.0326 iter: 22 04:37:04 -6.97 -4.45 -502.265051 2 1 +4.0326 iter: 23 04:37:59 -7.28 -4.50 -502.264937 2 1 +4.0326 iter: 24 04:38:54 -7.68 -4.58 -502.264935 2 1 +4.0312 Converged after 24 iterations. Dipole moment: (-74.866160, -41.827748, -0.138970) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.031219) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003265) 1 O ( 0.000000, 0.000000, 0.025652) 2 O ( 0.000000, 0.000000, -0.009612) 3 O ( 0.000000, 0.000000, -0.009970) 4 O ( 0.000000, 0.000000, -0.006842) 5 O ( 0.000000, 0.000000, 0.002374) 6 O ( 0.000000, 0.000000, -0.001063) 7 O ( 0.000000, 0.000000, -0.001582) 8 O ( 0.000000, 0.000000, -0.012202) 9 O ( 0.000000, 0.000000, 0.068474) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, -0.001992) 12 O ( 0.000000, 0.000000, -0.024777) 13 O ( 0.000000, 0.000000, 0.063320) 14 O ( 0.000000, 0.000000, -0.002091) 15 O ( 0.000000, 0.000000, 0.025309) 16 O ( 0.000000, 0.000000, -0.009654) 17 O ( 0.000000, 0.000000, -0.009839) 18 O ( 0.000000, 0.000000, -0.002378) 19 O ( 0.000000, 0.000000, 0.000155) 20 O ( 0.000000, 0.000000, -0.001221) 21 O ( 0.000000, 0.000000, -0.001513) 22 O ( 0.000000, 0.000000, -0.009169) 23 O ( 0.000000, 0.000000, 0.058538) 24 O ( 0.000000, 0.000000, -0.002255) 25 O ( 0.000000, 0.000000, 0.002169) 26 O ( 0.000000, 0.000000, -0.044397) 27 O ( 0.000000, 0.000000, 0.000526) 28 O ( 0.000000, 0.000000, -0.001987) 29 O ( 0.000000, 0.000000, 0.025353) 30 O ( 0.000000, 0.000000, -0.009556) 31 O ( 0.000000, 0.000000, -0.009956) 32 O ( 0.000000, 0.000000, -0.002823) 33 O ( 0.000000, 0.000000, -0.000138) 34 O ( 0.000000, 0.000000, -0.001065) 35 O ( 0.000000, 0.000000, -0.001507) 36 O ( 0.000000, 0.000000, -0.006714) 37 O ( 0.000000, 0.000000, 0.060320) 38 O ( 0.000000, 0.000000, 0.000025) 39 O ( 0.000000, 0.000000, -0.002204) 40 O ( 0.000000, 0.000000, -0.050244) 41 O ( 0.000000, 0.000000, 0.073772) 42 O ( 0.000000, 0.000000, 0.030950) 43 O ( 0.000000, 0.000000, 0.138207) 44 O ( 0.000000, 0.000000, 0.138320) 45 O ( 0.000000, 0.000000, 0.138224) 46 Ru ( 0.000000, 0.000000, -0.149739) 47 Ru ( 0.000000, 0.000000, 0.568942) 48 Ru ( 0.000000, 0.000000, -0.061008) 49 Ru ( 0.000000, 0.000000, 0.010066) 50 Ru ( 0.000000, 0.000000, 0.060511) 51 Ru ( 0.000000, 0.000000, -0.001422) 52 Ru ( 0.000000, 0.000000, -0.414069) 53 Ru ( 0.000000, 0.000000, -0.146037) 54 Ru ( 0.000000, 0.000000, 0.573907) 55 Ru ( 0.000000, 0.000000, -0.084189) 56 Ru ( 0.000000, 0.000000, 0.019037) 57 Ru ( 0.000000, 0.000000, 0.065074) 58 Ru ( 0.000000, 0.000000, -0.026028) 59 Ru ( 0.000000, 0.000000, -0.504350) 60 Ru ( 0.000000, 0.000000, -0.145836) 61 Ru ( 0.000000, 0.000000, 0.569038) 62 Ru ( 0.000000, 0.000000, -0.084708) 63 Ru ( 0.000000, 0.000000, 0.014126) 64 Ru ( 0.000000, 0.000000, 0.055042) 65 Ru ( 0.000000, 0.000000, -0.000655) 66 Ru ( 0.000000, 0.000000, -0.408923) 67 Ni ( 0.000000, 0.000000, 1.113406) 68 Ni ( 0.000000, 0.000000, 1.084685) 69 O ( 0.000000, 0.000000, 0.023606) 70 Ni ( 0.000000, 0.000000, 0.995471) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +403.619636 Potential: -546.816797 External: +0.000000 XC: -380.879843 Entropy (-ST): -1.673930 Local: +22.649034 -------------------------- Free energy: -503.101900 Extrapolated: -502.264935 Dipole-layer corrected work functions: 5.647678, 6.069301 eV Spin contamination: 2.631703 electrons Fermi level: -5.85849 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06583 0.29610 -5.80821 0.12562 0 332 -6.02191 0.27892 -5.78849 0.11060 0 333 -5.98318 0.25892 -5.74468 0.08089 0 334 -5.93734 0.22917 -5.73144 0.07306 1 331 -6.01669 0.27650 -5.84860 0.15844 1 332 -5.98620 0.26065 -5.81322 0.12957 1 333 -5.95547 0.24169 -5.75682 0.08856 1 334 -5.87422 0.17974 -5.73716 0.07637 No gap Forces in eV/Ang: 0 O 0.00501 0.00059 -0.32831 1 O 0.00532 0.00020 0.38375 2 O -0.46982 -0.00156 -0.67004 3 O 0.46623 0.00106 -0.66749 4 O 0.01589 0.01217 -0.18487 5 O -0.04331 -0.00095 0.42984 6 O -0.03651 -0.00877 -0.04765 7 O 0.03673 -0.00047 -0.04257 8 O 0.05930 0.05451 0.10963 9 O 0.03038 0.02330 -0.14861 10 O -0.00505 0.00364 -0.06404 11 O 0.00330 -0.01917 -0.02573 12 O 0.12744 0.00178 0.20991 13 O -0.03820 -0.04197 -0.02414 14 O 0.00228 0.00375 -0.32338 15 O 0.00054 -0.00396 0.36672 16 O -0.47242 0.00013 -0.67058 17 O 0.47563 -0.00017 -0.66876 18 O 0.00388 -0.03034 -0.15837 19 O -0.03121 -0.03615 0.35290 20 O -0.02932 -0.00307 -0.06514 21 O 0.02660 -0.00201 -0.05797 22 O -0.13789 -0.06107 0.10363 23 O 0.05471 -0.06545 -0.14739 24 O -0.02248 -0.03069 -0.06797 25 O -0.01586 0.00063 -0.04851 26 O -0.00870 -0.06606 -0.01159 27 O -0.13321 -0.02667 -0.16491 28 O 0.00294 -0.00315 -0.31973 29 O 0.00038 0.00457 0.36659 30 O -0.46975 0.00159 -0.66982 31 O 0.46628 -0.00097 -0.66758 32 O 0.01536 0.01540 -0.13136 33 O -0.03526 0.04126 0.37679 34 O -0.03180 0.01200 -0.05282 35 O 0.03301 0.00265 -0.04779 36 O -0.12002 0.01700 0.05957 37 O 0.05227 0.05612 -0.16676 38 O -0.02340 0.02635 -0.01595 39 O 0.00503 0.01125 -0.02194 40 O 0.02017 0.03005 0.10311 41 O 0.15070 0.02589 0.05445 42 O -0.02908 0.27974 -0.11872 43 O -0.00008 0.00055 1.51941 44 O 0.00003 0.00132 1.51527 45 O 0.00024 -0.00180 1.51660 46 Ru 0.00104 -0.00006 1.63934 47 Ru 0.00164 0.00516 -2.44889 48 Ru -0.01493 -0.00350 0.13559 49 Ru -0.01590 0.03612 -0.33884 50 Ru 0.02105 0.01682 0.15812 51 Ru 0.04153 -0.06106 0.24568 52 Ru -0.00183 -0.02256 0.07657 53 Ru -0.00085 0.00432 1.63649 54 Ru -0.00104 -0.00001 -2.45333 55 Ru 0.00643 0.00696 0.08795 56 Ru -0.01085 0.01296 -0.29107 57 Ru -0.04045 -0.02420 0.12676 58 Ru 0.03681 -0.08097 0.09162 59 Ru -0.07312 -0.01528 -0.08077 60 Ru -0.00046 -0.00419 1.63539 61 Ru 0.00180 -0.00541 -2.45138 62 Ru 0.00566 -0.00525 0.05122 63 Ru -0.02030 -0.04952 -0.32797 64 Ru -0.03145 0.00750 0.04898 65 Ru 0.02194 0.13977 0.17697 66 Ru -0.00170 0.02730 0.00169 67 Ni -0.05639 -0.03851 0.24360 68 Ni -0.03513 -0.02478 0.21465 69 O 0.02750 -0.24203 -0.13239 70 Ni 0.22052 0.03697 0.42370 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru OO OOu O Ru Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.200647 -0.000895 20.151602 ( 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 0.060370 -0.003674 23.385683 ( 0.0000, 0.0000, 0.0000) 9 O 3.198097 -0.001654 22.596189 ( 0.0000, 0.0000, 0.0000) 10 O 1.238819 1.563760 21.415195 ( 0.0000, 0.0000, 0.0000) 11 O 5.160877 1.565814 21.431377 ( 0.0000, 0.0000, 0.0000) 12 O 0.097432 -0.002468 25.886661 ( 0.0000, 0.0000, 0.0000) 13 O 4.557783 1.514574 24.803768 ( 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 3.201889 3.109238 20.145504 ( 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 0.013941 3.173487 23.408432 ( 0.0000, 0.0000, 0.0000) 23 O 3.155004 3.117463 22.608187 ( 0.0000, 0.0000, 0.0000) 24 O 1.256856 4.666706 21.381727 ( 0.0000, 0.0000, 0.0000) 25 O 5.153815 4.664895 21.416488 ( 0.0000, 0.0000, 0.0000) 26 O 0.174636 3.206920 25.813496 ( 0.0000, 0.0000, 0.0000) 27 O 4.205275 4.659066 24.840323 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202455 6.217966 20.140874 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.009107 6.156916 23.410962 ( 0.0000, 0.0000, 0.0000) 37 O 3.158001 6.208324 22.603949 ( 0.0000, 0.0000, 0.0000) 38 O 1.239262 7.760258 21.411265 ( 0.0000, 0.0000, 0.0000) 39 O 5.159946 7.759603 21.430547 ( 0.0000, 0.0000, 0.0000) 40 O 0.128682 6.141353 25.809597 ( 0.0000, 0.0000, 0.0000) 41 O 4.535661 7.818981 24.788826 ( 0.0000, 0.0000, 0.0000) 42 O 2.017331 7.765816 24.793230 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003699 -0.000975 21.420345 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197544 1.555639 21.399893 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.086175 1.537993 24.708784 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.011715 3.123813 21.424747 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202000 4.664087 21.399026 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.304769 4.664721 24.776551 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.011102 6.204067 21.430064 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199007 7.768732 21.399519 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.078251 7.801274 24.718456 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.288929 6.366338 24.480091 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.294674 2.950868 24.482123 ( 0.0000, 0.0000, 2.8000) 69 O 2.026698 1.540899 24.789284 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.259992 -0.006029 24.555145 ( 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 04:41:03 -2.20 +inf -502.337329 3 1 +3.9796 iter: 2 04:41:59 -2.56 -2.72 -506.355922 3 1 +4.0762 iter: 3 04:42:54 -2.68 -1.82 -502.242689 3 1 +3.9084 iter: 4 04:43:49 -3.33 -2.76 -502.284186 3 1 +3.9583 iter: 5 04:44:45 -3.84 -3.10 -502.289969 3 1 +4.0846 iter: 6 04:45:40 -4.19 -3.24 -502.287952 3 1 +4.0751 iter: 7 04:46:35 -4.71 -3.45 -502.288355 2 1 +4.0729 iter: 8 04:47:31 -5.08 -3.53 -502.288191 2 1 +4.0744 iter: 9 04:48:27 -5.21 -3.52 -502.294662 2 1 +4.0963 iter: 10 04:49:22 -5.13 -3.26 -502.286768 3 1 +4.0501 iter: 11 04:50:17 -5.17 -3.60 -502.287852 3 1 +4.0709 iter: 12 04:51:13 -5.31 -3.73 -502.288371 2 1 +4.0740 iter: 13 04:52:09 -5.82 -3.94 -502.287961 2 1 +4.0733 iter: 14 04:53:04 -6.25 -4.00 -502.288055 2 1 +4.0742 iter: 15 04:53:59 -6.48 -4.06 -502.288713 2 1 +4.0808 iter: 16 04:54:55 -6.81 -4.18 -502.288218 2 1 +4.0760 iter: 17 04:55:50 -6.95 -4.22 -502.288435 2 1 +4.0792 iter: 18 04:56:46 -6.85 -4.23 -502.288628 2 1 +4.0783 iter: 19 04:57:41 -6.90 -4.31 -502.288544 2 1 +4.0787 iter: 20 04:58:37 -6.90 -4.37 -502.288788 2 1 +4.0803 iter: 21 04:59:32 -6.83 -4.73 -502.288806 2 1 +4.0791 iter: 22 05:00:28 -7.12 -4.88 -502.288934 2 1 +4.0794 iter: 23 05:01:23 -7.61 -4.75 -502.288894 2 1 +4.0787 Converged after 23 iterations. Dipole moment: (-74.572263, -42.280344, -0.135740) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.076239) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003336) 1 O ( 0.000000, 0.000000, 0.025720) 2 O ( 0.000000, 0.000000, -0.009749) 3 O ( 0.000000, 0.000000, -0.010105) 4 O ( 0.000000, 0.000000, -0.006604) 5 O ( 0.000000, 0.000000, 0.002696) 6 O ( 0.000000, 0.000000, -0.001004) 7 O ( 0.000000, 0.000000, -0.001560) 8 O ( 0.000000, 0.000000, -0.013544) 9 O ( 0.000000, 0.000000, 0.069363) 10 O ( 0.000000, 0.000000, 0.000090) 11 O ( 0.000000, 0.000000, -0.001826) 12 O ( 0.000000, 0.000000, -0.034931) 13 O ( 0.000000, 0.000000, 0.065901) 14 O ( 0.000000, 0.000000, -0.002271) 15 O ( 0.000000, 0.000000, 0.025334) 16 O ( 0.000000, 0.000000, -0.009739) 17 O ( 0.000000, 0.000000, -0.009935) 18 O ( 0.000000, 0.000000, -0.001862) 19 O ( 0.000000, 0.000000, 0.000158) 20 O ( 0.000000, 0.000000, -0.001225) 21 O ( 0.000000, 0.000000, -0.001556) 22 O ( 0.000000, 0.000000, -0.008184) 23 O ( 0.000000, 0.000000, 0.059019) 24 O ( 0.000000, 0.000000, -0.002231) 25 O ( 0.000000, 0.000000, 0.002055) 26 O ( 0.000000, 0.000000, -0.040099) 27 O ( 0.000000, 0.000000, 0.003261) 28 O ( 0.000000, 0.000000, -0.002192) 29 O ( 0.000000, 0.000000, 0.025404) 30 O ( 0.000000, 0.000000, -0.009692) 31 O ( 0.000000, 0.000000, -0.010083) 32 O ( 0.000000, 0.000000, -0.002121) 33 O ( 0.000000, 0.000000, -0.000064) 34 O ( 0.000000, 0.000000, -0.001000) 35 O ( 0.000000, 0.000000, -0.001500) 36 O ( 0.000000, 0.000000, -0.006389) 37 O ( 0.000000, 0.000000, 0.060344) 38 O ( 0.000000, 0.000000, 0.000079) 39 O ( 0.000000, 0.000000, -0.001967) 40 O ( 0.000000, 0.000000, -0.046392) 41 O ( 0.000000, 0.000000, 0.075008) 42 O ( 0.000000, 0.000000, 0.031062) 43 O ( 0.000000, 0.000000, 0.138457) 44 O ( 0.000000, 0.000000, 0.138353) 45 O ( 0.000000, 0.000000, 0.138287) 46 Ru ( 0.000000, 0.000000, -0.152256) 47 Ru ( 0.000000, 0.000000, 0.570002) 48 Ru ( 0.000000, 0.000000, -0.059359) 49 Ru ( 0.000000, 0.000000, 0.009857) 50 Ru ( 0.000000, 0.000000, 0.067861) 51 Ru ( 0.000000, 0.000000, 0.000049) 52 Ru ( 0.000000, 0.000000, -0.441240) 53 Ru ( 0.000000, 0.000000, -0.148341) 54 Ru ( 0.000000, 0.000000, 0.575078) 55 Ru ( 0.000000, 0.000000, -0.084365) 56 Ru ( 0.000000, 0.000000, 0.021602) 57 Ru ( 0.000000, 0.000000, 0.056615) 58 Ru ( 0.000000, 0.000000, -0.016053) 59 Ru ( 0.000000, 0.000000, -0.446632) 60 Ru ( 0.000000, 0.000000, -0.148363) 61 Ru ( 0.000000, 0.000000, 0.570548) 62 Ru ( 0.000000, 0.000000, -0.084416) 63 Ru ( 0.000000, 0.000000, 0.013268) 64 Ru ( 0.000000, 0.000000, 0.048102) 65 Ru ( 0.000000, 0.000000, 0.000184) 66 Ru ( 0.000000, 0.000000, -0.444670) 67 Ni ( 0.000000, 0.000000, 1.128107) 68 Ni ( 0.000000, 0.000000, 1.102754) 69 O ( 0.000000, 0.000000, 0.025518) 70 Ni ( 0.000000, 0.000000, 0.991604) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +403.169071 Potential: -546.441970 External: +0.000000 XC: -380.828074 Entropy (-ST): -1.674817 Local: +22.649487 -------------------------- Free energy: -503.126303 Extrapolated: -502.288894 Dipole-layer corrected work functions: 5.647506, 6.059328 eV Spin contamination: 2.629673 electrons Fermi level: -5.85342 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06163 0.29639 -5.80333 0.12578 0 332 -6.01617 0.27861 -5.78172 0.10935 0 333 -5.98027 0.26016 -5.73734 0.07951 0 334 -5.93264 0.22944 -5.72596 0.07283 1 331 -6.01282 0.27706 -5.84289 0.15790 1 332 -5.98099 0.26057 -5.81034 0.13132 1 333 -5.94976 0.24127 -5.75151 0.08840 1 334 -5.87250 0.18252 -5.73072 0.07557 No gap Forces in eV/Ang: 0 O 0.00530 0.00008 -0.32913 1 O 0.00461 -0.00026 0.37246 2 O -0.46896 -0.00172 -0.67056 3 O 0.46522 0.00095 -0.66798 4 O 0.00608 0.00988 -0.09042 5 O -0.04304 -0.00195 0.46345 6 O -0.02985 -0.00888 -0.05629 7 O 0.03061 -0.00016 -0.04877 8 O 0.02693 0.02571 0.08227 9 O 0.03352 0.00442 -0.12204 10 O -0.01694 -0.00372 -0.04362 11 O -0.00069 -0.03331 -0.01105 12 O 0.12505 0.00006 0.19326 13 O 0.02832 -0.08645 0.02383 14 O 0.00266 0.00509 -0.32358 15 O 0.00020 -0.00312 0.35648 16 O -0.47185 0.00017 -0.67108 17 O 0.47500 -0.00013 -0.66945 18 O 0.01262 -0.03954 -0.13278 19 O -0.02918 -0.03380 0.37647 20 O -0.02555 -0.00360 -0.07150 21 O 0.02320 -0.00265 -0.06317 22 O -0.10434 -0.03828 0.03694 23 O 0.08112 -0.02467 -0.04955 24 O -0.05406 -0.03831 -0.01693 25 O 0.00208 -0.01048 -0.01884 26 O -0.02219 -0.05190 0.00812 27 O -0.07525 -0.01103 -0.12696 28 O 0.00312 -0.00387 -0.32102 29 O 0.00003 0.00425 0.35516 30 O -0.46902 0.00165 -0.67035 31 O 0.46542 -0.00084 -0.66809 32 O 0.01855 0.02213 -0.07950 33 O -0.03284 0.04076 0.38847 34 O -0.02660 0.01251 -0.06051 35 O 0.02800 0.00288 -0.05353 36 O -0.09029 0.00468 0.01972 37 O 0.08659 0.03828 -0.01151 38 O -0.02891 0.03164 0.00235 39 O 0.00922 0.04317 -0.00848 40 O 0.02229 0.01486 0.09968 41 O 0.18712 0.06097 0.06054 42 O -0.05027 0.27193 -0.08861 43 O -0.00011 0.00077 1.52138 44 O -0.00002 0.00104 1.51702 45 O 0.00015 -0.00171 1.51796 46 Ru 0.00119 -0.00035 1.63805 47 Ru 0.00215 0.00500 -2.45200 48 Ru -0.01302 -0.00167 0.07774 49 Ru -0.01796 0.03615 -0.31958 50 Ru 0.01870 0.01827 0.11356 51 Ru 0.04743 -0.02682 0.26168 52 Ru 0.00219 -0.07362 0.01355 53 Ru -0.00072 0.00466 1.63522 54 Ru -0.00086 0.00050 -2.45465 55 Ru 0.00757 0.00444 0.04422 56 Ru -0.01229 0.00987 -0.27305 57 Ru -0.03243 -0.03751 0.07092 58 Ru 0.03364 -0.04203 0.13674 59 Ru -0.08399 -0.02005 -0.06567 60 Ru -0.00044 -0.00425 1.63455 61 Ru 0.00223 -0.00580 -2.45416 62 Ru 0.00695 -0.00462 0.00713 63 Ru -0.02103 -0.04682 -0.31086 64 Ru -0.02214 0.01999 0.00051 65 Ru 0.01931 0.07512 0.21010 66 Ru -0.03518 0.06103 0.00309 67 Ni -0.03928 -0.13177 0.08693 68 Ni -0.04575 0.08978 0.08617 69 O 0.00087 -0.21373 -0.09335 70 Ni 0.17273 0.02191 0.27487 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O Ru Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.201492 -0.000208 20.144421 ( 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 0.063836 -0.000723 23.390692 ( 0.0000, 0.0000, 0.0000) 9 O 3.199834 0.000424 22.595887 ( 0.0000, 0.0000, 0.0000) 10 O 1.238972 1.564137 21.413681 ( 0.0000, 0.0000, 0.0000) 11 O 5.161102 1.565198 21.431051 ( 0.0000, 0.0000, 0.0000) 12 O 0.104924 -0.001385 25.895002 ( 0.0000, 0.0000, 0.0000) 13 O 4.554248 1.514121 24.802802 ( 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 3.202799 3.107628 20.138319 ( 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 0.006392 3.170381 23.413223 ( 0.0000, 0.0000, 0.0000) 23 O 3.158369 3.111799 22.604913 ( 0.0000, 0.0000, 0.0000) 24 O 1.256447 4.665292 21.378445 ( 0.0000, 0.0000, 0.0000) 25 O 5.153284 4.665067 21.414786 ( 0.0000, 0.0000, 0.0000) 26 O 0.174878 3.201727 25.810664 ( 0.0000, 0.0000, 0.0000) 27 O 4.197945 4.658049 24.834618 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203559 6.218598 20.134682 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.002237 6.157308 23.414103 ( 0.0000, 0.0000, 0.0000) 37 O 3.161383 6.212315 22.598620 ( 0.0000, 0.0000, 0.0000) 38 O 1.238926 7.761145 21.410931 ( 0.0000, 0.0000, 0.0000) 39 O 5.160235 7.759907 21.430056 ( 0.0000, 0.0000, 0.0000) 40 O 0.130465 6.142674 25.813187 ( 0.0000, 0.0000, 0.0000) 41 O 4.539298 7.819073 24.790379 ( 0.0000, 0.0000, 0.0000) 42 O 2.019657 7.779334 24.785343 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004811 -0.000356 21.426690 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198588 1.553617 21.402365 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.087153 1.536575 24.717096 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.010353 3.123172 21.430113 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202725 4.662189 21.396655 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.308471 4.665442 24.774264 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009973 6.204084 21.432482 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199695 7.772617 21.399981 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.080793 7.801711 24.720930 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.283873 6.368661 24.492598 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.291169 2.945877 24.493363 ( 0.0000, 0.0000, 2.8000) 69 O 2.028307 1.529758 24.780546 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.271314 -0.004372 24.578378 ( 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 05:03:31 -2.12 +inf -503.310579 4 1 +3.8464 iter: 2 05:04:27 -1.43 -2.08 -602.602702 37 1 +3.0119 iter: 3 05:05:22 -1.53 -1.23 -502.546211 34 1 +2.7232 iter: 4 05:06:18 -2.41 -2.40 -502.418053 3 1 +4.0827 iter: 5 05:07:13 -2.84 -2.58 -502.502376 3 1 +4.0636 iter: 6 05:08:09 -3.20 -2.46 -502.355382 3 1 +4.1666 iter: 7 05:09:04 -3.39 -2.78 -502.323208 3 1 +4.0638 iter: 8 05:10:00 -4.03 -2.86 -502.322099 3 1 +4.1796 iter: 9 05:10:55 -4.53 -3.12 -502.320780 2 1 +4.1722 iter: 10 05:11:50 -4.87 -3.10 -502.313519 3 1 +4.1431 iter: 11 05:12:46 -5.20 -3.23 -502.310250 3 1 +4.1629 iter: 12 05:13:41 -5.26 -3.46 -502.309890 3 1 +4.1517 iter: 13 05:14:37 -5.04 -3.43 -502.306289 2 1 +4.1349 iter: 14 05:15:33 -5.27 -3.56 -502.307163 2 1 +4.1428 iter: 15 05:16:28 -5.50 -3.92 -502.307489 2 1 +4.1528 iter: 16 05:17:24 -5.90 -4.03 -502.306894 2 1 +4.1447 iter: 17 05:18:19 -6.30 -3.79 -502.307479 2 1 +4.1500 iter: 18 05:19:15 -6.47 -4.06 -502.307698 2 1 +4.1531 iter: 19 05:20:10 -6.57 -4.20 -502.308066 2 1 +4.1561 iter: 20 05:21:06 -6.41 -4.34 -502.308714 2 1 +4.1562 iter: 21 05:22:01 -6.61 -3.96 -502.308454 2 1 +4.1600 iter: 22 05:22:57 -6.71 -4.39 -502.307669 2 1 +4.1535 iter: 23 05:23:52 -6.76 -4.18 -502.308383 2 1 +4.1591 iter: 24 05:24:48 -7.45 -4.65 -502.308360 2 1 +4.1594 Converged after 24 iterations. Dipole moment: (-74.121153, -42.935310, -0.129425) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.151810) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003312) 1 O ( 0.000000, 0.000000, 0.025799) 2 O ( 0.000000, 0.000000, -0.009777) 3 O ( 0.000000, 0.000000, -0.010131) 4 O ( 0.000000, 0.000000, -0.006577) 5 O ( 0.000000, 0.000000, 0.002932) 6 O ( 0.000000, 0.000000, -0.000916) 7 O ( 0.000000, 0.000000, -0.001462) 8 O ( 0.000000, 0.000000, -0.014290) 9 O ( 0.000000, 0.000000, 0.069874) 10 O ( 0.000000, 0.000000, 0.000384) 11 O ( 0.000000, 0.000000, -0.001545) 12 O ( 0.000000, 0.000000, -0.042875) 13 O ( 0.000000, 0.000000, 0.068779) 14 O ( 0.000000, 0.000000, -0.002313) 15 O ( 0.000000, 0.000000, 0.025358) 16 O ( 0.000000, 0.000000, -0.009703) 17 O ( 0.000000, 0.000000, -0.009901) 18 O ( 0.000000, 0.000000, -0.001537) 19 O ( 0.000000, 0.000000, 0.000141) 20 O ( 0.000000, 0.000000, -0.001187) 21 O ( 0.000000, 0.000000, -0.001520) 22 O ( 0.000000, 0.000000, -0.007436) 23 O ( 0.000000, 0.000000, 0.059747) 24 O ( 0.000000, 0.000000, -0.002052) 25 O ( 0.000000, 0.000000, 0.001993) 26 O ( 0.000000, 0.000000, -0.038066) 27 O ( 0.000000, 0.000000, 0.006445) 28 O ( 0.000000, 0.000000, -0.002242) 29 O ( 0.000000, 0.000000, 0.025429) 30 O ( 0.000000, 0.000000, -0.009716) 31 O ( 0.000000, 0.000000, -0.010099) 32 O ( 0.000000, 0.000000, -0.001541) 33 O ( 0.000000, 0.000000, -0.000029) 34 O ( 0.000000, 0.000000, -0.000915) 35 O ( 0.000000, 0.000000, -0.001440) 36 O ( 0.000000, 0.000000, -0.006344) 37 O ( 0.000000, 0.000000, 0.060969) 38 O ( 0.000000, 0.000000, 0.000297) 39 O ( 0.000000, 0.000000, -0.001610) 40 O ( 0.000000, 0.000000, -0.044435) 41 O ( 0.000000, 0.000000, 0.075085) 42 O ( 0.000000, 0.000000, 0.032915) 43 O ( 0.000000, 0.000000, 0.138376) 44 O ( 0.000000, 0.000000, 0.138145) 45 O ( 0.000000, 0.000000, 0.138085) 46 Ru ( 0.000000, 0.000000, -0.152908) 47 Ru ( 0.000000, 0.000000, 0.570246) 48 Ru ( 0.000000, 0.000000, -0.059461) 49 Ru ( 0.000000, 0.000000, 0.010138) 50 Ru ( 0.000000, 0.000000, 0.075282) 51 Ru ( 0.000000, 0.000000, 0.003899) 52 Ru ( 0.000000, 0.000000, -0.445427) 53 Ru ( 0.000000, 0.000000, -0.148450) 54 Ru ( 0.000000, 0.000000, 0.575420) 55 Ru ( 0.000000, 0.000000, -0.085005) 56 Ru ( 0.000000, 0.000000, 0.023926) 57 Ru ( 0.000000, 0.000000, 0.050281) 58 Ru ( 0.000000, 0.000000, -0.004768) 59 Ru ( 0.000000, 0.000000, -0.411735) 60 Ru ( 0.000000, 0.000000, -0.148523) 61 Ru ( 0.000000, 0.000000, 0.570922) 62 Ru ( 0.000000, 0.000000, -0.084737) 63 Ru ( 0.000000, 0.000000, 0.012826) 64 Ru ( 0.000000, 0.000000, 0.042717) 65 Ru ( 0.000000, 0.000000, 0.005296) 66 Ru ( 0.000000, 0.000000, -0.451772) 67 Ni ( 0.000000, 0.000000, 1.138192) 68 Ni ( 0.000000, 0.000000, 1.116224) 69 O ( 0.000000, 0.000000, 0.029369) 70 Ni ( 0.000000, 0.000000, 0.979890) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +401.964760 Potential: -545.449236 External: +0.000000 XC: -380.638338 Entropy (-ST): -1.677156 Local: +22.653032 -------------------------- Free energy: -503.146938 Extrapolated: -502.308360 Dipole-layer corrected work functions: 5.647677, 6.040342 eV Spin contamination: 2.589249 electrons Fermi level: -5.84401 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.05302 0.29665 -5.79382 0.12570 0 332 -6.00545 0.27800 -5.77343 0.11017 0 333 -5.97297 0.26136 -5.72622 0.07848 0 334 -5.92555 0.23109 -5.71708 0.07313 1 331 -6.00472 0.27767 -5.82799 0.15334 1 332 -5.97352 0.26167 -5.79968 0.13032 1 333 -5.94091 0.24164 -5.74118 0.08780 1 334 -5.86751 0.18616 -5.72015 0.07490 No gap Forces in eV/Ang: 0 O 0.00516 -0.00021 -0.32994 1 O 0.00381 -0.00059 0.36704 2 O -0.46833 -0.00174 -0.67211 3 O 0.46453 0.00095 -0.66958 4 O 0.01080 0.00964 0.00415 5 O -0.04249 -0.00255 0.50366 6 O -0.02265 -0.00992 -0.06967 7 O 0.02373 -0.00078 -0.06018 8 O -0.01156 0.01142 0.04847 9 O 0.03756 -0.01747 -0.02595 10 O -0.01620 -0.00539 0.00023 11 O -0.00277 -0.03888 0.01556 12 O 0.07059 0.00236 0.18453 13 O 0.11973 -0.12301 0.08163 14 O 0.00288 0.00571 -0.32397 15 O -0.00024 -0.00231 0.35134 16 O -0.47144 0.00005 -0.67276 17 O 0.47436 -0.00025 -0.67134 18 O 0.01392 -0.03841 -0.00525 19 O -0.03098 -0.03248 0.40250 20 O -0.02174 -0.00339 -0.08188 21 O 0.01966 -0.00232 -0.07146 22 O -0.06566 -0.00342 -0.02536 23 O 0.07865 0.01740 0.06587 24 O -0.05719 -0.02957 0.04321 25 O 0.02104 -0.02090 0.01917 26 O -0.04531 -0.03027 0.02971 27 O -0.00793 0.00649 -0.09416 28 O 0.00314 -0.00413 -0.32244 29 O -0.00076 0.00369 0.34948 30 O -0.46849 0.00172 -0.67188 31 O 0.46479 -0.00064 -0.66974 32 O 0.00943 0.02439 0.06620 33 O -0.03303 0.04088 0.39873 34 O -0.02189 0.01306 -0.07215 35 O 0.02330 0.00292 -0.06244 36 O -0.06136 -0.00134 -0.00872 37 O 0.05594 0.00754 0.13521 38 O -0.01740 0.02183 0.02909 39 O 0.01392 0.06155 0.01559 40 O 0.02579 -0.01767 0.06773 41 O 0.18690 0.07683 0.07511 42 O -0.04758 0.19367 -0.07659 43 O -0.00020 0.00090 1.52411 44 O -0.00024 0.00069 1.51949 45 O -0.00008 -0.00142 1.51990 46 Ru 0.00128 -0.00026 1.63665 47 Ru 0.00289 0.00486 -2.46037 48 Ru -0.01113 0.00117 0.03093 49 Ru -0.01934 0.03488 -0.29638 50 Ru 0.00898 0.01152 0.02491 51 Ru 0.03574 0.01091 0.12995 52 Ru 0.00846 -0.13143 -0.03403 53 Ru -0.00071 0.00475 1.63387 54 Ru -0.00036 0.00035 -2.46078 55 Ru 0.00875 -0.00069 0.00258 56 Ru -0.01211 0.00345 -0.25616 57 Ru -0.01343 -0.03764 -0.01510 58 Ru 0.01543 0.01157 0.10552 59 Ru -0.09312 -0.01220 -0.00536 60 Ru -0.00058 -0.00447 1.63358 61 Ru 0.00298 -0.00551 -2.46111 62 Ru 0.00952 -0.00247 -0.02290 63 Ru -0.02105 -0.03958 -0.29175 64 Ru -0.00209 0.02273 -0.05098 65 Ru 0.01337 -0.01207 0.13127 66 Ru -0.03773 0.09220 0.02538 67 Ni -0.02840 -0.15065 -0.07484 68 Ni -0.06331 0.16646 -0.05706 69 O -0.02574 -0.14726 -0.05809 70 Ni 0.08982 -0.00686 0.06442 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O Ru Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.201913 0.000234 20.142055 ( 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 0.064871 0.001009 23.393427 ( 0.0000, 0.0000, 0.0000) 9 O 3.201010 0.001086 22.596088 ( 0.0000, 0.0000, 0.0000) 10 O 1.238745 1.564028 21.412674 ( 0.0000, 0.0000, 0.0000) 11 O 5.160959 1.564024 21.431079 ( 0.0000, 0.0000, 0.0000) 12 O 0.109246 -0.000884 25.900574 ( 0.0000, 0.0000, 0.0000) 13 O 4.554406 1.511808 24.801538 ( 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 3.203234 3.106271 20.135984 ( 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 0.003094 3.168050 23.414058 ( 0.0000, 0.0000, 0.0000) 23 O 3.161454 3.109889 22.606036 ( 0.0000, 0.0000, 0.0000) 24 O 1.254836 4.664140 21.378485 ( 0.0000, 0.0000, 0.0000) 25 O 5.153397 4.664518 21.414707 ( 0.0000, 0.0000, 0.0000) 26 O 0.173465 3.198112 25.810120 ( 0.0000, 0.0000, 0.0000) 27 O 4.198081 4.657589 24.827466 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204129 6.219322 20.134355 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001326 6.158183 23.414462 ( 0.0000, 0.0000, 0.0000) 37 O 3.164066 6.213901 22.600471 ( 0.0000, 0.0000, 0.0000) 38 O 1.238332 7.762091 21.411363 ( 0.0000, 0.0000, 0.0000) 39 O 5.160426 7.761572 21.430186 ( 0.0000, 0.0000, 0.0000) 40 O 0.130067 6.143747 25.815979 ( 0.0000, 0.0000, 0.0000) 41 O 4.543722 7.820525 24.790195 ( 0.0000, 0.0000, 0.0000) 42 O 2.018935 7.787892 24.779081 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005348 0.000169 21.429530 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199585 1.553064 21.406973 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.086951 1.533716 24.719385 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.009407 3.121915 21.431710 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203171 4.661597 21.399054 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.307630 4.665432 24.772003 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009232 6.204737 21.432098 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200061 7.773967 21.404035 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.080098 7.803247 24.721688 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.280746 6.364235 24.499657 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.288203 2.949527 24.499476 ( 0.0000, 0.0000, 2.8000) 69 O 2.027991 1.523232 24.774364 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.276929 -0.003634 24.590142 ( 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 05:26:57 -2.55 +inf -502.919790 3 1 +3.9055 iter: 2 05:27:52 -1.66 -2.19 -568.284015 33 1 +5.4388 iter: 3 05:28:48 -1.74 -1.30 -502.461641 36 1 +2.9321 iter: 4 05:29:43 -2.43 -2.28 -502.333245 3 1 +3.9570 iter: 5 05:30:39 -2.96 -2.78 -502.378098 3 1 +4.0902 iter: 6 05:31:34 -3.34 -2.70 -502.320847 3 1 +4.1574 iter: 7 05:32:29 -3.63 -3.19 -502.318130 3 1 +4.1131 iter: 8 05:33:25 -4.22 -3.14 -502.331960 3 1 +4.2198 iter: 9 05:34:20 -4.74 -3.13 -502.321596 3 1 +4.1939 iter: 10 05:35:16 -5.17 -3.37 -502.320456 2 1 +4.1937 iter: 11 05:36:11 -5.32 -3.41 -502.318225 2 1 +4.2058 iter: 12 05:37:07 -5.49 -3.69 -502.318208 3 1 +4.1880 iter: 13 05:38:02 -5.56 -3.58 -502.316665 2 1 +4.1923 iter: 14 05:38:58 -5.69 -4.02 -502.316541 2 1 +4.1925 iter: 15 05:39:53 -5.92 -4.18 -502.316437 2 1 +4.1935 iter: 16 05:40:49 -6.35 -3.99 -502.317996 2 1 +4.2019 iter: 17 05:41:44 -6.41 -3.88 -502.316707 2 1 +4.1939 iter: 18 05:42:40 -6.68 -4.30 -502.316857 2 1 +4.1967 iter: 19 05:43:35 -6.75 -4.25 -502.317488 2 1 +4.1998 iter: 20 05:44:31 -7.02 -4.29 -502.317415 2 1 +4.2016 iter: 21 05:45:27 -7.28 -4.62 -502.317289 2 1 +4.2005 iter: 22 05:46:22 -7.42 -4.73 -502.317518 2 1 +4.2032 Converged after 22 iterations. Dipole moment: (-73.801089, -43.264837, -0.126469) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.196121) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003287) 1 O ( 0.000000, 0.000000, 0.025860) 2 O ( 0.000000, 0.000000, -0.009830) 3 O ( 0.000000, 0.000000, -0.010190) 4 O ( 0.000000, 0.000000, -0.006714) 5 O ( 0.000000, 0.000000, 0.003038) 6 O ( 0.000000, 0.000000, -0.000890) 7 O ( 0.000000, 0.000000, -0.001398) 8 O ( 0.000000, 0.000000, -0.014523) 9 O ( 0.000000, 0.000000, 0.070069) 10 O ( 0.000000, 0.000000, 0.000545) 11 O ( 0.000000, 0.000000, -0.001410) 12 O ( 0.000000, 0.000000, -0.046881) 13 O ( 0.000000, 0.000000, 0.069739) 14 O ( 0.000000, 0.000000, -0.002264) 15 O ( 0.000000, 0.000000, 0.025387) 16 O ( 0.000000, 0.000000, -0.009711) 17 O ( 0.000000, 0.000000, -0.009910) 18 O ( 0.000000, 0.000000, -0.001528) 19 O ( 0.000000, 0.000000, 0.000071) 20 O ( 0.000000, 0.000000, -0.001195) 21 O ( 0.000000, 0.000000, -0.001505) 22 O ( 0.000000, 0.000000, -0.007154) 23 O ( 0.000000, 0.000000, 0.060801) 24 O ( 0.000000, 0.000000, -0.002006) 25 O ( 0.000000, 0.000000, 0.001849) 26 O ( 0.000000, 0.000000, -0.037727) 27 O ( 0.000000, 0.000000, 0.008500) 28 O ( 0.000000, 0.000000, -0.002194) 29 O ( 0.000000, 0.000000, 0.025436) 30 O ( 0.000000, 0.000000, -0.009774) 31 O ( 0.000000, 0.000000, -0.010157) 32 O ( 0.000000, 0.000000, -0.001403) 33 O ( 0.000000, 0.000000, -0.000071) 34 O ( 0.000000, 0.000000, -0.000900) 35 O ( 0.000000, 0.000000, -0.001407) 36 O ( 0.000000, 0.000000, -0.006420) 37 O ( 0.000000, 0.000000, 0.062120) 38 O ( 0.000000, 0.000000, 0.000407) 39 O ( 0.000000, 0.000000, -0.001426) 40 O ( 0.000000, 0.000000, -0.044072) 41 O ( 0.000000, 0.000000, 0.073889) 42 O ( 0.000000, 0.000000, 0.034254) 43 O ( 0.000000, 0.000000, 0.138747) 44 O ( 0.000000, 0.000000, 0.138464) 45 O ( 0.000000, 0.000000, 0.138396) 46 Ru ( 0.000000, 0.000000, -0.153923) 47 Ru ( 0.000000, 0.000000, 0.572047) 48 Ru ( 0.000000, 0.000000, -0.060852) 49 Ru ( 0.000000, 0.000000, 0.010493) 50 Ru ( 0.000000, 0.000000, 0.080591) 51 Ru ( 0.000000, 0.000000, 0.006986) 52 Ru ( 0.000000, 0.000000, -0.442078) 53 Ru ( 0.000000, 0.000000, -0.148692) 54 Ru ( 0.000000, 0.000000, 0.576900) 55 Ru ( 0.000000, 0.000000, -0.086452) 56 Ru ( 0.000000, 0.000000, 0.025649) 57 Ru ( 0.000000, 0.000000, 0.045915) 58 Ru ( 0.000000, 0.000000, 0.003103) 59 Ru ( 0.000000, 0.000000, -0.402101) 60 Ru ( 0.000000, 0.000000, -0.148659) 61 Ru ( 0.000000, 0.000000, 0.572386) 62 Ru ( 0.000000, 0.000000, -0.086102) 63 Ru ( 0.000000, 0.000000, 0.012698) 64 Ru ( 0.000000, 0.000000, 0.038700) 65 Ru ( 0.000000, 0.000000, 0.009927) 66 Ru ( 0.000000, 0.000000, -0.448634) 67 Ni ( 0.000000, 0.000000, 1.144900) 68 Ni ( 0.000000, 0.000000, 1.125080) 69 O ( 0.000000, 0.000000, 0.031577) 70 Ni ( 0.000000, 0.000000, 0.970538) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +400.969523 Potential: -544.615725 External: +0.000000 XC: -380.485910 Entropy (-ST): -1.677062 Local: +22.653125 -------------------------- Free energy: -503.156048 Extrapolated: -502.317518 Dipole-layer corrected work functions: 5.647889, 6.031586 eV Spin contamination: 2.568345 electrons Fermi level: -5.83974 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.04950 0.29689 -5.78963 0.12576 0 332 -6.00020 0.27755 -5.77086 0.11144 0 333 -5.96971 0.26193 -5.72126 0.07807 0 334 -5.92391 0.23294 -5.71314 0.07332 1 331 -6.00118 0.27801 -5.81725 0.14800 1 332 -5.97087 0.26258 -5.79391 0.12913 1 333 -5.93745 0.24218 -5.73597 0.08720 1 334 -5.86506 0.18766 -5.71516 0.07448 No gap Forces in eV/Ang: 0 O 0.00488 -0.00012 -0.33012 1 O 0.00339 -0.00082 0.36879 2 O -0.46785 -0.00169 -0.67288 3 O 0.46412 0.00100 -0.67043 4 O 0.00810 0.00492 0.07251 5 O -0.04159 -0.00202 0.51623 6 O -0.01992 -0.01044 -0.07756 7 O 0.02104 -0.00128 -0.06750 8 O -0.03161 0.00369 0.00324 9 O 0.03958 -0.02103 0.03173 10 O -0.00137 -0.00323 0.02752 11 O -0.00073 -0.03088 0.02932 12 O 0.04280 0.00443 0.17927 13 O 0.11054 -0.09676 0.09088 14 O 0.00293 0.00495 -0.32372 15 O -0.00045 -0.00189 0.35337 16 O -0.47101 0.00011 -0.67357 17 O 0.47379 -0.00019 -0.67222 18 O 0.01285 -0.02171 0.07832 19 O -0.03389 -0.03416 0.40656 20 O -0.02129 -0.00221 -0.08657 21 O 0.01910 -0.00104 -0.07469 22 O -0.05827 0.01856 -0.03148 23 O 0.04346 0.02723 0.08119 24 O -0.03161 -0.01434 0.06083 25 O 0.02070 -0.01901 0.02829 26 O -0.05084 -0.01461 0.01553 27 O -0.00827 0.01826 -0.04467 28 O 0.00310 -0.00356 -0.32261 29 O -0.00125 0.00340 0.35199 30 O -0.46806 0.00158 -0.67258 31 O 0.46438 -0.00072 -0.67056 32 O 0.00328 0.01745 0.11174 33 O -0.03414 0.04185 0.39712 34 O -0.02093 0.01222 -0.07823 35 O 0.02234 0.00199 -0.06702 36 O -0.05351 -0.01386 -0.00902 37 O 0.02385 -0.00613 0.14532 38 O 0.00260 0.00914 0.03857 39 O 0.01294 0.04822 0.02868 40 O 0.02738 -0.03731 0.02580 41 O 0.11842 0.04804 0.07380 42 O 0.00336 0.10974 -0.06436 43 O -0.00031 0.00060 1.52309 44 O -0.00039 0.00091 1.51839 45 O -0.00023 -0.00130 1.51862 46 Ru 0.00133 -0.00026 1.63709 47 Ru 0.00326 0.00451 -2.46570 48 Ru -0.01007 0.00240 0.03006 49 Ru -0.01960 0.03328 -0.28974 50 Ru 0.00429 0.00353 -0.02307 51 Ru 0.01801 0.02030 0.01448 52 Ru 0.02515 -0.12953 -0.01693 53 Ru -0.00078 0.00463 1.63413 54 Ru -0.00006 0.00016 -2.46465 55 Ru 0.00934 -0.00379 0.00245 56 Ru -0.01107 -0.00039 -0.25430 57 Ru -0.00367 -0.02429 -0.04656 58 Ru -0.00020 0.02840 0.04639 59 Ru -0.06606 -0.00440 0.03214 60 Ru -0.00071 -0.00437 1.63397 61 Ru 0.00341 -0.00494 -2.46531 62 Ru 0.01133 -0.00068 -0.00630 63 Ru -0.02112 -0.03427 -0.28750 64 Ru 0.00293 0.01502 -0.05222 65 Ru 0.00915 -0.04167 0.04459 66 Ru -0.00023 0.08655 0.05236 67 Ni -0.02733 -0.06826 -0.10168 68 Ni -0.06127 0.10533 -0.08358 69 O -0.01454 -0.05573 -0.01965 70 Ni 0.04128 -0.01739 -0.02601 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.202505 0.000656 20.141252 ( 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 0.065109 0.002101 23.395627 ( 0.0000, 0.0000, 0.0000) 9 O 3.202873 0.000987 22.595816 ( 0.0000, 0.0000, 0.0000) 10 O 1.238597 1.564039 21.412781 ( 0.0000, 0.0000, 0.0000) 11 O 5.161014 1.562754 21.431769 ( 0.0000, 0.0000, 0.0000) 12 O 0.113158 -0.000487 25.909565 ( 0.0000, 0.0000, 0.0000) 13 O 4.557215 1.508114 24.804500 ( 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 3.203931 3.104903 20.135394 ( 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 -0.001430 3.167659 23.414768 ( 0.0000, 0.0000, 0.0000) 23 O 3.164172 3.109057 22.606933 ( 0.0000, 0.0000, 0.0000) 24 O 1.253473 4.663087 21.379165 ( 0.0000, 0.0000, 0.0000) 25 O 5.153897 4.663960 21.414907 ( 0.0000, 0.0000, 0.0000) 26 O 0.171960 3.196120 25.810027 ( 0.0000, 0.0000, 0.0000) 27 O 4.194915 4.657747 24.824017 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204619 6.220163 20.135489 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005360 6.157874 23.415309 ( 0.0000, 0.0000, 0.0000) 37 O 3.166063 6.215040 22.602875 ( 0.0000, 0.0000, 0.0000) 38 O 1.238094 7.762787 21.412405 ( 0.0000, 0.0000, 0.0000) 39 O 5.160978 7.763308 21.430807 ( 0.0000, 0.0000, 0.0000) 40 O 0.131742 6.143005 25.818432 ( 0.0000, 0.0000, 0.0000) 41 O 4.549780 7.822504 24.793580 ( 0.0000, 0.0000, 0.0000) 42 O 2.019185 7.796664 24.774728 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005897 0.000553 21.431359 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200757 1.552909 21.409754 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.087999 1.529002 24.721108 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008736 3.120811 21.432291 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203637 4.661594 21.400606 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.311879 4.665352 24.772065 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008933 6.205285 21.431240 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200678 7.774359 21.406783 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.080557 7.806396 24.723932 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.278487 6.362165 24.500024 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.285257 2.951746 24.500130 ( 0.0000, 0.0000, 2.8000) 69 O 2.027987 1.516813 24.770967 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.282440 -0.003609 24.597183 ( 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 05:48:31 -2.70 +inf -502.795408 3 1 +3.9320 iter: 2 05:49:27 -1.77 -2.24 -555.155792 37 1 +5.7434 iter: 3 05:50:22 -1.83 -1.32 -502.274877 33 1 +3.1716 iter: 4 05:51:17 -2.49 -2.38 -502.322741 3 1 +4.0228 iter: 5 05:52:13 -3.00 -2.85 -502.354999 3 1 +4.1242 iter: 6 05:53:08 -3.44 -2.84 -502.326124 3 1 +4.1846 iter: 7 05:54:04 -3.74 -3.34 -502.325238 3 1 +4.1444 iter: 8 05:54:59 -4.29 -3.23 -502.344484 3 1 +4.2579 iter: 9 05:55:54 -4.75 -3.07 -502.329219 3 1 +4.2258 iter: 10 05:56:50 -5.19 -3.41 -502.327241 2 1 +4.2226 iter: 11 05:57:45 -5.29 -3.53 -502.325322 2 1 +4.2286 iter: 12 05:58:40 -5.38 -3.89 -502.324154 3 1 +4.2094 iter: 13 05:59:36 -5.72 -3.86 -502.324573 2 1 +4.2214 iter: 14 06:00:31 -6.00 -4.00 -502.326733 2 1 +4.2326 iter: 15 06:01:27 -6.02 -3.75 -502.324411 2 1 +4.2237 iter: 16 06:02:22 -6.43 -3.98 -502.324674 2 1 +4.2248 iter: 17 06:03:17 -6.56 -4.06 -502.325259 2 1 +4.2298 iter: 18 06:04:13 -7.07 -4.44 -502.325076 2 1 +4.2280 iter: 19 06:05:08 -7.36 -4.46 -502.325286 2 1 +4.2314 iter: 20 06:06:04 -7.18 -4.51 -502.325215 2 1 +4.2316 iter: 21 06:06:59 -7.25 -4.53 -502.325602 2 1 +4.2351 iter: 22 06:07:55 -7.57 -4.61 -502.325402 2 1 +4.2345 Converged after 22 iterations. Dipole moment: (-73.381482, -43.432568, -0.126874) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.229968) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003280) 1 O ( 0.000000, 0.000000, 0.025899) 2 O ( 0.000000, 0.000000, -0.009876) 3 O ( 0.000000, 0.000000, -0.010241) 4 O ( 0.000000, 0.000000, -0.006865) 5 O ( 0.000000, 0.000000, 0.003158) 6 O ( 0.000000, 0.000000, -0.000897) 7 O ( 0.000000, 0.000000, -0.001364) 8 O ( 0.000000, 0.000000, -0.014705) 9 O ( 0.000000, 0.000000, 0.070047) 10 O ( 0.000000, 0.000000, 0.000615) 11 O ( 0.000000, 0.000000, -0.001369) 12 O ( 0.000000, 0.000000, -0.047428) 13 O ( 0.000000, 0.000000, 0.069800) 14 O ( 0.000000, 0.000000, -0.002229) 15 O ( 0.000000, 0.000000, 0.025400) 16 O ( 0.000000, 0.000000, -0.009726) 17 O ( 0.000000, 0.000000, -0.009925) 18 O ( 0.000000, 0.000000, -0.001526) 19 O ( 0.000000, 0.000000, -0.000020) 20 O ( 0.000000, 0.000000, -0.001232) 21 O ( 0.000000, 0.000000, -0.001520) 22 O ( 0.000000, 0.000000, -0.006847) 23 O ( 0.000000, 0.000000, 0.061654) 24 O ( 0.000000, 0.000000, -0.002083) 25 O ( 0.000000, 0.000000, 0.001713) 26 O ( 0.000000, 0.000000, -0.036555) 27 O ( 0.000000, 0.000000, 0.009048) 28 O ( 0.000000, 0.000000, -0.002159) 29 O ( 0.000000, 0.000000, 0.025423) 30 O ( 0.000000, 0.000000, -0.009826) 31 O ( 0.000000, 0.000000, -0.010210) 32 O ( 0.000000, 0.000000, -0.001353) 33 O ( 0.000000, 0.000000, -0.000128) 34 O ( 0.000000, 0.000000, -0.000920) 35 O ( 0.000000, 0.000000, -0.001394) 36 O ( 0.000000, 0.000000, -0.006399) 37 O ( 0.000000, 0.000000, 0.063116) 38 O ( 0.000000, 0.000000, 0.000447) 39 O ( 0.000000, 0.000000, -0.001353) 40 O ( 0.000000, 0.000000, -0.042636) 41 O ( 0.000000, 0.000000, 0.072408) 42 O ( 0.000000, 0.000000, 0.034935) 43 O ( 0.000000, 0.000000, 0.139092) 44 O ( 0.000000, 0.000000, 0.138737) 45 O ( 0.000000, 0.000000, 0.138668) 46 Ru ( 0.000000, 0.000000, -0.154970) 47 Ru ( 0.000000, 0.000000, 0.573614) 48 Ru ( 0.000000, 0.000000, -0.062048) 49 Ru ( 0.000000, 0.000000, 0.010752) 50 Ru ( 0.000000, 0.000000, 0.084041) 51 Ru ( 0.000000, 0.000000, 0.008916) 52 Ru ( 0.000000, 0.000000, -0.434088) 53 Ru ( 0.000000, 0.000000, -0.149007) 54 Ru ( 0.000000, 0.000000, 0.577988) 55 Ru ( 0.000000, 0.000000, -0.087667) 56 Ru ( 0.000000, 0.000000, 0.026754) 57 Ru ( 0.000000, 0.000000, 0.042628) 58 Ru ( 0.000000, 0.000000, 0.008255) 59 Ru ( 0.000000, 0.000000, -0.398907) 60 Ru ( 0.000000, 0.000000, -0.148821) 61 Ru ( 0.000000, 0.000000, 0.573562) 62 Ru ( 0.000000, 0.000000, -0.087409) 63 Ru ( 0.000000, 0.000000, 0.012666) 64 Ru ( 0.000000, 0.000000, 0.035542) 65 Ru ( 0.000000, 0.000000, 0.013284) 66 Ru ( 0.000000, 0.000000, -0.438496) 67 Ni ( 0.000000, 0.000000, 1.147616) 68 Ni ( 0.000000, 0.000000, 1.129802) 69 O ( 0.000000, 0.000000, 0.032379) 70 Ni ( 0.000000, 0.000000, 0.960118) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +400.186659 Potential: -543.979241 External: +0.000000 XC: -380.350733 Entropy (-ST): -1.675437 Local: +22.655632 -------------------------- Free energy: -503.163121 Extrapolated: -502.325402 Dipole-layer corrected work functions: 5.647737, 6.032662 eV Spin contamination: 2.541533 electrons Fermi level: -5.84020 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.05215 0.29760 -5.78949 0.12529 0 332 -5.99963 0.27707 -5.77169 0.11171 0 333 -5.96977 0.26171 -5.72160 0.07799 0 334 -5.93102 0.23755 -5.71372 0.07338 1 331 -6.00198 0.27816 -5.81329 0.14437 1 332 -5.97427 0.26420 -5.79394 0.12879 1 333 -5.94025 0.24372 -5.73551 0.08661 1 334 -5.86586 0.18793 -5.71488 0.07405 No gap Forces in eV/Ang: 0 O 0.00493 -0.00011 -0.32915 1 O 0.00302 -0.00080 0.37040 2 O -0.46866 -0.00162 -0.67226 3 O 0.46498 0.00103 -0.66985 4 O 0.00313 -0.00212 0.10577 5 O -0.03931 -0.00058 0.52702 6 O -0.01896 -0.01091 -0.08266 7 O 0.02043 -0.00153 -0.07129 8 O -0.03534 -0.00389 -0.04092 9 O 0.03445 -0.01647 0.07185 10 O 0.01915 -0.00031 0.03885 11 O 0.00422 -0.02006 0.03138 12 O 0.00635 0.00151 0.12844 13 O 0.06093 -0.04455 0.08110 14 O 0.00297 0.00415 -0.32198 15 O -0.00078 -0.00173 0.35517 16 O -0.47191 0.00012 -0.67301 17 O 0.47455 -0.00015 -0.67172 18 O 0.00971 -0.00160 0.11194 19 O -0.03451 -0.03827 0.40757 20 O -0.02240 -0.00104 -0.08770 21 O 0.02027 -0.00004 -0.07375 22 O -0.05692 0.01325 -0.02195 23 O 0.01350 0.03023 0.06389 24 O -0.00427 0.00009 0.06325 25 O 0.01091 -0.01393 0.02093 26 O -0.06001 0.00056 -0.01520 27 O -0.02141 0.02149 -0.01016 28 O 0.00310 -0.00288 -0.32105 29 O -0.00157 0.00314 0.35418 30 O -0.46884 0.00147 -0.67198 31 O 0.46517 -0.00078 -0.66998 32 O -0.00055 0.00749 0.10806 33 O -0.03299 0.04413 0.39580 34 O -0.02124 0.01141 -0.08116 35 O 0.02284 0.00115 -0.06832 36 O -0.04886 -0.00857 -0.00032 37 O 0.00158 -0.01776 0.09832 38 O 0.02260 -0.00364 0.03741 39 O 0.01007 0.02951 0.03302 40 O 0.02287 -0.04623 -0.01873 41 O 0.03296 0.00911 0.05511 42 O 0.04645 0.03521 -0.04415 43 O -0.00042 0.00029 1.52328 44 O -0.00049 0.00126 1.51852 45 O -0.00035 -0.00131 1.51861 46 Ru 0.00140 -0.00014 1.64141 47 Ru 0.00359 0.00429 -2.46757 48 Ru -0.00934 0.00337 0.03397 49 Ru -0.02084 0.03224 -0.28690 50 Ru 0.00237 -0.00472 -0.05164 51 Ru -0.00032 0.01777 -0.04517 52 Ru 0.03397 -0.09379 0.01029 53 Ru -0.00073 0.00444 1.63823 54 Ru 0.00027 -0.00005 -2.46562 55 Ru 0.01033 -0.00631 0.00711 56 Ru -0.01126 -0.00326 -0.25443 57 Ru 0.00229 -0.00559 -0.04728 58 Ru -0.01410 0.02880 0.01740 59 Ru 0.00900 -0.00039 0.04447 60 Ru -0.00072 -0.00433 1.63815 61 Ru 0.00373 -0.00447 -2.46662 62 Ru 0.01263 0.00085 0.01075 63 Ru -0.02226 -0.03043 -0.28643 64 Ru 0.00296 0.00376 -0.02830 65 Ru 0.00478 -0.04449 -0.00161 66 Ru 0.04105 0.05864 0.06477 67 Ni -0.02587 0.01381 -0.06938 68 Ni -0.04556 0.03030 -0.06367 69 O 0.00323 0.05001 0.00042 70 Ni 0.00816 -0.01254 -0.07070 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O O Ru Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.202998 0.000853 20.142676 ( 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 0.064467 0.002327 23.396167 ( 0.0000, 0.0000, 0.0000) 9 O 3.204848 0.000300 22.595918 ( 0.0000, 0.0000, 0.0000) 10 O 1.238851 1.564123 21.413848 ( 0.0000, 0.0000, 0.0000) 11 O 5.161262 1.561658 21.432881 ( 0.0000, 0.0000, 0.0000) 12 O 0.115347 -0.000360 25.918619 ( 0.0000, 0.0000, 0.0000) 13 O 4.561045 1.504584 24.809906 ( 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 3.204633 3.104048 20.136986 ( 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 -0.005856 3.168530 23.415028 ( 0.0000, 0.0000, 0.0000) 23 O 3.165879 3.109575 22.607723 ( 0.0000, 0.0000, 0.0000) 24 O 1.252720 4.662474 21.380644 ( 0.0000, 0.0000, 0.0000) 25 O 5.154493 4.663455 21.415287 ( 0.0000, 0.0000, 0.0000) 26 O 0.170136 3.195934 25.809929 ( 0.0000, 0.0000, 0.0000) 27 O 4.190389 4.658417 24.823881 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204889 6.220834 20.137952 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008854 6.157008 23.416247 ( 0.0000, 0.0000, 0.0000) 37 O 3.167016 6.215248 22.605318 ( 0.0000, 0.0000, 0.0000) 38 O 1.238445 7.763028 21.413807 ( 0.0000, 0.0000, 0.0000) 39 O 5.161666 7.764775 21.431828 ( 0.0000, 0.0000, 0.0000) 40 O 0.134348 6.140908 25.819527 ( 0.0000, 0.0000, 0.0000) 41 O 4.554962 7.824120 24.798536 ( 0.0000, 0.0000, 0.0000) 42 O 2.020409 7.802911 24.772755 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006311 0.000649 21.431460 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201621 1.553142 21.410598 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.089790 1.524002 24.721984 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008462 3.120181 21.431765 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203807 4.662117 21.401754 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.317181 4.665178 24.773845 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008999 6.205584 21.430310 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.201297 7.773777 21.408294 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.082100 7.809956 24.726926 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.277330 6.362461 24.495729 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.283006 2.952535 24.496737 ( 0.0000, 0.0000, 2.8000) 69 O 2.028289 1.513601 24.770441 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.286126 -0.004039 24.598174 ( 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 06:10:03 -2.82 +inf -502.343913 3 1 +4.2057 iter: 2 06:10:58 -3.38 -3.10 -502.869929 3 1 +4.0032 iter: 3 06:11:53 -3.54 -2.20 -502.331572 3 1 +4.2690 iter: 4 06:12:49 -4.11 -3.40 -502.333467 3 1 +4.2105 iter: 5 06:13:44 -4.56 -3.42 -502.335105 3 1 +4.2378 iter: 6 06:14:40 -4.96 -3.54 -502.332067 2 1 +4.2125 iter: 7 06:15:35 -5.57 -3.48 -502.332621 2 1 +4.2320 iter: 8 06:16:31 -5.52 -3.75 -502.333954 2 1 +4.2416 iter: 9 06:17:26 -5.79 -3.78 -502.332640 2 1 +4.2383 iter: 10 06:18:21 -5.72 -4.01 -502.332351 2 1 +4.2330 iter: 11 06:19:16 -5.84 -4.03 -502.333365 2 1 +4.2405 iter: 12 06:20:12 -6.34 -4.02 -502.332722 2 1 +4.2386 iter: 13 06:21:07 -6.80 -4.42 -502.332561 2 1 +4.2354 iter: 14 06:22:03 -7.28 -4.48 -502.332703 2 1 +4.2374 iter: 15 06:22:58 -7.48 -4.55 -502.332765 2 1 +4.2382 Converged after 15 iterations. Dipole moment: (-73.005333, -43.407877, -0.129780) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.237300) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003312) 1 O ( 0.000000, 0.000000, 0.025819) 2 O ( 0.000000, 0.000000, -0.010083) 3 O ( 0.000000, 0.000000, -0.010457) 4 O ( 0.000000, 0.000000, -0.006927) 5 O ( 0.000000, 0.000000, 0.003335) 6 O ( 0.000000, 0.000000, -0.000948) 7 O ( 0.000000, 0.000000, -0.001389) 8 O ( 0.000000, 0.000000, -0.014971) 9 O ( 0.000000, 0.000000, 0.070054) 10 O ( 0.000000, 0.000000, 0.000584) 11 O ( 0.000000, 0.000000, -0.001422) 12 O ( 0.000000, 0.000000, -0.048678) 13 O ( 0.000000, 0.000000, 0.069314) 14 O ( 0.000000, 0.000000, -0.002247) 15 O ( 0.000000, 0.000000, 0.025305) 16 O ( 0.000000, 0.000000, -0.009921) 17 O ( 0.000000, 0.000000, -0.010125) 18 O ( 0.000000, 0.000000, -0.001462) 19 O ( 0.000000, 0.000000, -0.000032) 20 O ( 0.000000, 0.000000, -0.001303) 21 O ( 0.000000, 0.000000, -0.001572) 22 O ( 0.000000, 0.000000, -0.006728) 23 O ( 0.000000, 0.000000, 0.062208) 24 O ( 0.000000, 0.000000, -0.002210) 25 O ( 0.000000, 0.000000, 0.001583) 26 O ( 0.000000, 0.000000, -0.035614) 27 O ( 0.000000, 0.000000, 0.008938) 28 O ( 0.000000, 0.000000, -0.002178) 29 O ( 0.000000, 0.000000, 0.025313) 30 O ( 0.000000, 0.000000, -0.010038) 31 O ( 0.000000, 0.000000, -0.010430) 32 O ( 0.000000, 0.000000, -0.001324) 33 O ( 0.000000, 0.000000, -0.000112) 34 O ( 0.000000, 0.000000, -0.000978) 35 O ( 0.000000, 0.000000, -0.001420) 36 O ( 0.000000, 0.000000, -0.006395) 37 O ( 0.000000, 0.000000, 0.063771) 38 O ( 0.000000, 0.000000, 0.000421) 39 O ( 0.000000, 0.000000, -0.001392) 40 O ( 0.000000, 0.000000, -0.041402) 41 O ( 0.000000, 0.000000, 0.071454) 42 O ( 0.000000, 0.000000, 0.034713) 43 O ( 0.000000, 0.000000, 0.140402) 44 O ( 0.000000, 0.000000, 0.139974) 45 O ( 0.000000, 0.000000, 0.139912) 46 Ru ( 0.000000, 0.000000, -0.158793) 47 Ru ( 0.000000, 0.000000, 0.579112) 48 Ru ( 0.000000, 0.000000, -0.063376) 49 Ru ( 0.000000, 0.000000, 0.011149) 50 Ru ( 0.000000, 0.000000, 0.085563) 51 Ru ( 0.000000, 0.000000, 0.009837) 52 Ru ( 0.000000, 0.000000, -0.432480) 53 Ru ( 0.000000, 0.000000, -0.152298) 54 Ru ( 0.000000, 0.000000, 0.583112) 55 Ru ( 0.000000, 0.000000, -0.089183) 56 Ru ( 0.000000, 0.000000, 0.027613) 57 Ru ( 0.000000, 0.000000, 0.040530) 58 Ru ( 0.000000, 0.000000, 0.010500) 59 Ru ( 0.000000, 0.000000, -0.397833) 60 Ru ( 0.000000, 0.000000, -0.152002) 61 Ru ( 0.000000, 0.000000, 0.578852) 62 Ru ( 0.000000, 0.000000, -0.089061) 63 Ru ( 0.000000, 0.000000, 0.012944) 64 Ru ( 0.000000, 0.000000, 0.033576) 65 Ru ( 0.000000, 0.000000, 0.014776) 66 Ru ( 0.000000, 0.000000, -0.434963) 67 Ni ( 0.000000, 0.000000, 1.148461) 68 Ni ( 0.000000, 0.000000, 1.131787) 69 O ( 0.000000, 0.000000, 0.031709) 70 Ni ( 0.000000, 0.000000, 0.953904) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +399.861047 Potential: -543.735534 External: +0.000000 XC: -380.283978 Entropy (-ST): -1.671266 Local: +22.661333 -------------------------- Free energy: -503.168398 Extrapolated: -502.332765 Dipole-layer corrected work functions: 5.647013, 6.040753 eV Spin contamination: 2.546360 electrons Fermi level: -5.84388 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.05818 0.29834 -5.79326 0.12536 0 332 -6.00248 0.27668 -5.77425 0.11087 0 333 -5.97192 0.26083 -5.72562 0.07819 0 334 -5.94083 0.24167 -5.71720 0.07326 1 331 -6.00608 0.27836 -5.81624 0.14378 1 332 -5.98007 0.26535 -5.79834 0.12935 1 333 -5.94533 0.24463 -5.73901 0.08649 1 334 -5.86864 0.18719 -5.71786 0.07364 No gap Forces in eV/Ang: 0 O 0.00502 -0.00008 -0.33196 1 O 0.00285 -0.00058 0.37259 2 O -0.46953 -0.00161 -0.66989 3 O 0.46592 0.00097 -0.66746 4 O -0.00196 -0.00695 0.08924 5 O -0.03493 0.00115 0.53122 6 O -0.01979 -0.01121 -0.08273 7 O 0.02150 -0.00158 -0.06938 8 O -0.02067 -0.00371 -0.04678 9 O 0.02958 -0.00448 0.08010 10 O 0.02920 0.00329 0.03667 11 O 0.00939 -0.01047 0.02363 12 O -0.00106 -0.00206 0.14138 13 O 0.00038 -0.00521 0.06118 14 O 0.00318 0.00342 -0.32376 15 O -0.00111 -0.00198 0.35731 16 O -0.47284 0.00009 -0.67069 17 O 0.47541 -0.00013 -0.66943 18 O 0.00586 0.01239 0.08782 19 O -0.03255 -0.04269 0.40676 20 O -0.02457 -0.00017 -0.08368 21 O 0.02240 0.00037 -0.06732 22 O -0.06363 0.00521 -0.00441 23 O -0.00039 0.01843 0.03221 24 O 0.01286 0.00709 0.05191 25 O -0.00412 -0.00695 0.00232 26 O -0.06362 -0.00277 -0.03937 27 O -0.01890 0.01030 -0.00013 28 O 0.00331 -0.00230 -0.32266 29 O -0.00165 0.00311 0.35685 30 O -0.46967 0.00147 -0.66970 31 O 0.46604 -0.00076 -0.66761 32 O -0.00159 -0.00168 0.06834 33 O -0.03013 0.04619 0.39880 34 O -0.02259 0.01086 -0.07909 35 O 0.02425 0.00078 -0.06479 36 O -0.04972 -0.00508 0.01742 37 O -0.00633 -0.01532 0.03392 38 O 0.03134 -0.01222 0.03187 39 O 0.00826 0.01166 0.02946 40 O 0.03059 -0.03558 -0.03829 41 O -0.01810 -0.01991 0.04482 42 O 0.06054 -0.02329 -0.04035 43 O -0.00051 0.00009 1.52484 44 O -0.00052 0.00144 1.52007 45 O -0.00046 -0.00131 1.52018 46 Ru 0.00151 0.00002 1.64187 47 Ru 0.00377 0.00419 -2.46385 48 Ru -0.00968 0.00309 0.05325 49 Ru -0.02195 0.03193 -0.28755 50 Ru 0.00679 -0.00908 -0.04847 51 Ru -0.01147 0.00680 -0.03627 52 Ru 0.02933 -0.02885 0.03317 53 Ru -0.00064 0.00403 1.63826 54 Ru 0.00049 -0.00019 -2.46174 55 Ru 0.01134 -0.00657 0.02636 56 Ru -0.01199 -0.00392 -0.25420 57 Ru 0.00479 0.00512 -0.01829 58 Ru -0.01924 0.01496 0.01073 59 Ru 0.06419 -0.00064 0.02593 60 Ru -0.00065 -0.00410 1.63806 61 Ru 0.00386 -0.00422 -2.46294 62 Ru 0.01315 0.00153 0.03506 63 Ru -0.02339 -0.02956 -0.28713 64 Ru -0.00161 -0.00154 0.01221 65 Ru 0.00217 -0.02463 -0.00624 66 Ru 0.06234 0.01551 0.05445 67 Ni -0.01621 0.06612 0.00575 68 Ni -0.01665 -0.02869 -0.00952 69 O 0.02455 0.07327 -0.00990 70 Ni -0.00017 0.00734 -0.06294 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O O Ru Ni O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203722 0.001014 20.144816 ( 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 0.063868 0.002660 23.396629 ( 0.0000, 0.0000, 0.0000) 9 O 3.208121 -0.000431 22.597035 ( 0.0000, 0.0000, 0.0000) 10 O 1.239777 1.564467 21.415943 ( 0.0000, 0.0000, 0.0000) 11 O 5.161928 1.560256 21.434681 ( 0.0000, 0.0000, 0.0000) 12 O 0.118677 -0.000186 25.934345 ( 0.0000, 0.0000, 0.0000) 13 O 4.565458 1.500231 24.819064 ( 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 3.205782 3.103164 20.139275 ( 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 -0.013929 3.170021 23.416270 ( 0.0000, 0.0000, 0.0000) 23 O 3.168054 3.109873 22.607921 ( 0.0000, 0.0000, 0.0000) 24 O 1.252371 4.661789 21.382668 ( 0.0000, 0.0000, 0.0000) 25 O 5.155022 4.662919 21.415319 ( 0.0000, 0.0000, 0.0000) 26 O 0.167109 3.195709 25.808644 ( 0.0000, 0.0000, 0.0000) 27 O 4.181709 4.659320 24.825151 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205310 6.221611 20.140837 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.015007 6.155443 23.418696 ( 0.0000, 0.0000, 0.0000) 37 O 3.168096 6.215733 22.606936 ( 0.0000, 0.0000, 0.0000) 38 O 1.239576 7.762985 21.416048 ( 0.0000, 0.0000, 0.0000) 39 O 5.162812 7.766436 21.433535 ( 0.0000, 0.0000, 0.0000) 40 O 0.139463 6.137328 25.820339 ( 0.0000, 0.0000, 0.0000) 41 O 4.561421 7.825565 24.807049 ( 0.0000, 0.0000, 0.0000) 42 O 2.023814 7.811312 24.769818 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007146 0.000585 21.431454 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202549 1.553221 21.410543 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.093054 1.517570 24.724892 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008202 3.119694 21.431725 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203779 4.662765 21.402226 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.325166 4.665063 24.776952 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009074 6.205750 21.430221 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.202254 7.773145 21.409162 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.086203 7.814584 24.732224 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.275570 6.366341 24.490174 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.280060 2.950433 24.492183 ( 0.0000, 0.0000, 2.8000) 69 O 2.029736 1.509451 24.769587 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.292115 -0.004236 24.599745 ( 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 06:25:06 -2.46 +inf -502.412983 3 1 +4.0507 iter: 2 06:26:01 -2.50 -2.67 -510.444611 3 1 +3.8571 iter: 3 06:26:57 -2.51 -1.67 -502.234623 3 1 +3.8375 iter: 4 06:27:52 -3.20 -2.87 -502.327483 3 1 +4.0208 iter: 5 06:28:48 -3.66 -3.14 -502.340337 3 1 +4.1808 iter: 6 06:29:43 -4.09 -3.21 -502.339070 3 1 +4.1915 iter: 7 06:30:39 -4.61 -3.39 -502.338776 2 1 +4.2035 iter: 8 06:31:34 -5.11 -3.61 -502.339400 2 1 +4.2278 iter: 9 06:32:29 -5.29 -3.71 -502.338742 2 1 +4.2093 iter: 10 06:33:25 -5.48 -3.40 -502.340467 2 1 +4.2294 iter: 11 06:34:20 -5.58 -3.61 -502.338940 2 1 +4.2350 iter: 12 06:35:16 -5.59 -3.98 -502.339083 2 1 +4.2358 iter: 13 06:36:11 -5.79 -3.99 -502.338014 2 1 +4.2273 iter: 14 06:37:07 -6.37 -3.92 -502.338703 2 1 +4.2364 iter: 15 06:38:02 -6.55 -4.24 -502.339410 2 1 +4.2418 iter: 16 06:38:58 -6.79 -4.12 -502.338615 2 1 +4.2373 iter: 17 06:39:53 -6.98 -4.36 -502.338801 2 1 +4.2390 iter: 18 06:40:49 -7.06 -4.41 -502.339067 2 1 +4.2408 iter: 19 06:41:44 -7.19 -4.40 -502.338987 2 1 +4.2420 iter: 20 06:42:40 -7.33 -4.70 -502.338926 2 1 +4.2427 iter: 21 06:43:35 -7.37 -4.84 -502.338880 2 1 +4.2432 iter: 22 06:44:31 -7.75 -4.88 -502.339028 2 1 +4.2451 Converged after 22 iterations. Dipole moment: (-72.417862, -43.387532, -0.133483) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.240435) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003358) 1 O ( 0.000000, 0.000000, 0.025859) 2 O ( 0.000000, 0.000000, -0.010061) 3 O ( 0.000000, 0.000000, -0.010428) 4 O ( 0.000000, 0.000000, -0.007129) 5 O ( 0.000000, 0.000000, 0.003504) 6 O ( 0.000000, 0.000000, -0.000996) 7 O ( 0.000000, 0.000000, -0.001401) 8 O ( 0.000000, 0.000000, -0.015365) 9 O ( 0.000000, 0.000000, 0.069573) 10 O ( 0.000000, 0.000000, 0.000494) 11 O ( 0.000000, 0.000000, -0.001460) 12 O ( 0.000000, 0.000000, -0.048294) 13 O ( 0.000000, 0.000000, 0.068610) 14 O ( 0.000000, 0.000000, -0.002299) 15 O ( 0.000000, 0.000000, 0.025332) 16 O ( 0.000000, 0.000000, -0.009892) 17 O ( 0.000000, 0.000000, -0.010088) 18 O ( 0.000000, 0.000000, -0.001435) 19 O ( 0.000000, 0.000000, -0.000139) 20 O ( 0.000000, 0.000000, -0.001364) 21 O ( 0.000000, 0.000000, -0.001645) 22 O ( 0.000000, 0.000000, -0.006176) 23 O ( 0.000000, 0.000000, 0.062266) 24 O ( 0.000000, 0.000000, -0.002419) 25 O ( 0.000000, 0.000000, 0.001426) 26 O ( 0.000000, 0.000000, -0.031135) 27 O ( 0.000000, 0.000000, 0.008048) 28 O ( 0.000000, 0.000000, -0.002236) 29 O ( 0.000000, 0.000000, 0.025322) 30 O ( 0.000000, 0.000000, -0.010027) 31 O ( 0.000000, 0.000000, -0.010409) 32 O ( 0.000000, 0.000000, -0.001377) 33 O ( 0.000000, 0.000000, -0.000160) 34 O ( 0.000000, 0.000000, -0.001033) 35 O ( 0.000000, 0.000000, -0.001428) 36 O ( 0.000000, 0.000000, -0.006063) 37 O ( 0.000000, 0.000000, 0.063913) 38 O ( 0.000000, 0.000000, 0.000360) 39 O ( 0.000000, 0.000000, -0.001409) 40 O ( 0.000000, 0.000000, -0.036019) 41 O ( 0.000000, 0.000000, 0.070221) 42 O ( 0.000000, 0.000000, 0.034333) 43 O ( 0.000000, 0.000000, 0.139727) 44 O ( 0.000000, 0.000000, 0.139160) 45 O ( 0.000000, 0.000000, 0.139122) 46 Ru ( 0.000000, 0.000000, -0.158566) 47 Ru ( 0.000000, 0.000000, 0.576260) 48 Ru ( 0.000000, 0.000000, -0.062978) 49 Ru ( 0.000000, 0.000000, 0.010944) 50 Ru ( 0.000000, 0.000000, 0.087347) 51 Ru ( 0.000000, 0.000000, 0.008155) 52 Ru ( 0.000000, 0.000000, -0.430398) 53 Ru ( 0.000000, 0.000000, -0.151863) 54 Ru ( 0.000000, 0.000000, 0.579975) 55 Ru ( 0.000000, 0.000000, -0.089068) 56 Ru ( 0.000000, 0.000000, 0.028063) 57 Ru ( 0.000000, 0.000000, 0.037133) 58 Ru ( 0.000000, 0.000000, 0.010317) 59 Ru ( 0.000000, 0.000000, -0.381367) 60 Ru ( 0.000000, 0.000000, -0.151457) 61 Ru ( 0.000000, 0.000000, 0.575842) 62 Ru ( 0.000000, 0.000000, -0.089207) 63 Ru ( 0.000000, 0.000000, 0.012564) 64 Ru ( 0.000000, 0.000000, 0.030740) 65 Ru ( 0.000000, 0.000000, 0.013545) 66 Ru ( 0.000000, 0.000000, -0.429322) 67 Ni ( 0.000000, 0.000000, 1.147274) 68 Ni ( 0.000000, 0.000000, 1.132104) 69 O ( 0.000000, 0.000000, 0.030515) 70 Ni ( 0.000000, 0.000000, 0.942294) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +399.132879 Potential: -543.170071 External: +0.000000 XC: -380.136324 Entropy (-ST): -1.667189 Local: +22.668083 -------------------------- Free energy: -503.172623 Extrapolated: -502.339028 Dipole-layer corrected work functions: 5.647352, 6.052329 eV Spin contamination: 2.508781 electrons Fermi level: -5.84984 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06660 0.29910 -5.79815 0.12453 0 332 -6.00675 0.27588 -5.77850 0.10961 0 333 -5.97491 0.25914 -5.73278 0.07892 0 334 -5.95575 0.24751 -5.72297 0.07316 1 331 -6.01285 0.27873 -5.82237 0.14392 1 332 -5.98912 0.26701 -5.80574 0.13050 1 333 -5.95272 0.24556 -5.74540 0.08677 1 334 -5.87335 0.18616 -5.72386 0.07367 No gap Forces in eV/Ang: 0 O 0.00545 -0.00023 -0.33316 1 O 0.00249 -0.00050 0.37618 2 O -0.46873 -0.00153 -0.67049 3 O 0.46517 0.00092 -0.66807 4 O -0.00811 -0.01149 0.06075 5 O -0.03106 0.00244 0.54041 6 O -0.02101 -0.01182 -0.08203 7 O 0.02331 -0.00163 -0.06764 8 O -0.01014 -0.00906 -0.05725 9 O 0.02318 0.00325 0.08295 10 O 0.03202 0.00636 0.02597 11 O 0.00968 -0.00105 0.00296 12 O 0.03533 -0.00602 0.12505 13 O -0.04445 0.03636 0.03923 14 O 0.00343 0.00324 -0.32371 15 O -0.00190 -0.00174 0.36079 16 O -0.47230 0.00007 -0.67115 17 O 0.47484 -0.00008 -0.67002 18 O -0.00074 0.02286 0.04259 19 O -0.02898 -0.04600 0.40875 20 O -0.02595 0.00022 -0.08304 21 O 0.02397 0.00037 -0.06483 22 O -0.04540 -0.00798 0.01236 23 O -0.01186 0.01494 0.00546 24 O 0.01687 0.01481 0.03984 25 O -0.01342 -0.00011 -0.00587 26 O -0.05615 -0.00788 -0.03378 27 O 0.03158 -0.01407 0.00490 28 O 0.00362 -0.00216 -0.32275 29 O -0.00190 0.00269 0.36115 30 O -0.46883 0.00137 -0.67034 31 O 0.46525 -0.00076 -0.66813 32 O -0.00399 -0.00911 0.01028 33 O -0.02597 0.04736 0.40555 34 O -0.02357 0.01116 -0.07845 35 O 0.02554 0.00087 -0.06385 36 O -0.03048 0.00316 0.02222 37 O -0.01288 -0.01813 -0.02045 38 O 0.03173 -0.02160 0.02120 39 O 0.00106 -0.00514 0.01577 40 O 0.02415 -0.00062 -0.05338 41 O -0.06885 -0.03612 0.03658 42 O 0.04000 -0.11737 -0.02125 43 O -0.00059 -0.00009 1.52189 44 O -0.00060 0.00170 1.51721 45 O -0.00062 -0.00142 1.51731 46 Ru 0.00168 0.00001 1.64006 47 Ru 0.00404 0.00415 -2.46228 48 Ru -0.00816 0.00393 0.06320 49 Ru -0.02527 0.03260 -0.29072 50 Ru 0.00208 -0.00996 -0.03552 51 Ru -0.00357 -0.01186 -0.00728 52 Ru -0.00140 -0.01851 0.06082 53 Ru -0.00040 0.00402 1.63605 54 Ru 0.00082 -0.00031 -2.45994 55 Ru 0.01543 -0.00985 0.03455 56 Ru -0.01451 -0.00442 -0.25574 57 Ru -0.00294 0.01802 0.02302 58 Ru -0.00841 -0.00716 0.02950 59 Ru 0.09357 0.00067 -0.01317 60 Ru -0.00048 -0.00410 1.63586 61 Ru 0.00402 -0.00401 -2.46148 62 Ru 0.01502 0.00432 0.04253 63 Ru -0.02606 -0.02966 -0.29090 64 Ru -0.00881 -0.01152 0.05668 65 Ru 0.00849 0.01367 0.01689 66 Ru 0.04275 0.02256 0.04901 67 Ni 0.01395 0.07839 0.07288 68 Ni 0.02428 -0.04730 0.04142 69 O 0.03641 0.07891 -0.00857 70 Ni -0.00593 0.02347 -0.04822 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O O Ru Ni O O ORu O Ru O O Ou Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203837 0.000863 20.147524 ( 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 0.063131 0.002657 23.395547 ( 0.0000, 0.0000, 0.0000) 9 O 3.209988 -0.000785 22.599382 ( 0.0000, 0.0000, 0.0000) 10 O 1.240747 1.564643 21.417308 ( 0.0000, 0.0000, 0.0000) 11 O 5.162317 1.559438 21.435571 ( 0.0000, 0.0000, 0.0000) 12 O 0.120776 -0.000249 25.943402 ( 0.0000, 0.0000, 0.0000) 13 O 4.566876 1.498691 24.823299 ( 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 3.206228 3.103153 20.141702 ( 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 -0.017904 3.170288 23.416518 ( 0.0000, 0.0000, 0.0000) 23 O 3.168983 3.110601 22.608937 ( 0.0000, 0.0000, 0.0000) 24 O 1.252235 4.661723 21.384827 ( 0.0000, 0.0000, 0.0000) 25 O 5.155087 4.662515 21.415483 ( 0.0000, 0.0000, 0.0000) 26 O 0.164322 3.195228 25.807659 ( 0.0000, 0.0000, 0.0000) 27 O 4.179894 4.659494 24.824660 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205390 6.221844 20.143150 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.018100 6.155042 23.419738 ( 0.0000, 0.0000, 0.0000) 37 O 3.168496 6.215397 22.608546 ( 0.0000, 0.0000, 0.0000) 38 O 1.240604 7.762659 21.417568 ( 0.0000, 0.0000, 0.0000) 39 O 5.163302 7.767414 21.434690 ( 0.0000, 0.0000, 0.0000) 40 O 0.141587 6.135910 25.819765 ( 0.0000, 0.0000, 0.0000) 41 O 4.563171 7.825728 24.810852 ( 0.0000, 0.0000, 0.0000) 42 O 2.025641 7.812715 24.767570 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007496 0.000406 21.430506 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202930 1.553186 21.411042 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.094215 1.513938 24.726739 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.007984 3.119608 21.431719 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203570 4.663051 21.403919 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.325582 4.664938 24.777754 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008885 6.205760 21.430790 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.202797 7.772883 21.410745 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.088255 7.817295 24.735274 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.274918 6.368078 24.489538 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.278953 2.950252 24.491246 ( 0.0000, 0.0000, 2.8000) 69 O 2.030731 1.509482 24.768692 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294229 -0.003933 24.599215 ( 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 06:46:39 -3.11 +inf -502.405577 3 1 +4.0942 iter: 2 06:47:35 -2.63 -2.68 -509.860124 3 1 +3.8405 iter: 3 06:48:31 -2.57 -1.69 -502.227303 3 1 +3.8658 iter: 4 06:49:26 -3.28 -3.17 -502.325505 2 1 +4.0954 iter: 5 06:50:21 -3.67 -3.31 -502.339227 3 1 +4.1796 iter: 6 06:51:17 -4.14 -3.40 -502.342162 3 1 +4.2347 iter: 7 06:52:12 -4.66 -3.65 -502.341795 3 1 +4.2243 iter: 8 06:53:07 -5.22 -3.80 -502.342230 2 1 +4.2379 iter: 9 06:54:03 -5.60 -3.82 -502.343524 2 1 +4.2493 iter: 10 06:54:58 -6.09 -3.82 -502.342262 2 1 +4.2436 iter: 11 06:55:53 -6.15 -4.07 -502.342203 2 1 +4.2441 iter: 12 06:56:49 -6.04 -4.21 -502.342645 2 1 +4.2515 iter: 13 06:57:44 -6.28 -4.17 -502.341979 2 1 +4.2456 iter: 14 06:58:40 -6.86 -4.40 -502.342002 2 1 +4.2479 iter: 15 06:59:35 -7.25 -4.37 -502.342199 2 1 +4.2491 iter: 16 07:00:31 -7.55 -4.60 -502.342136 2 1 +4.2492 Converged after 16 iterations. Dipole moment: (-72.123561, -43.339981, -0.134171) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.244412) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003352) 1 O ( 0.000000, 0.000000, 0.025841) 2 O ( 0.000000, 0.000000, -0.009936) 3 O ( 0.000000, 0.000000, -0.010295) 4 O ( 0.000000, 0.000000, -0.007221) 5 O ( 0.000000, 0.000000, 0.003547) 6 O ( 0.000000, 0.000000, -0.001029) 7 O ( 0.000000, 0.000000, -0.001421) 8 O ( 0.000000, 0.000000, -0.015377) 9 O ( 0.000000, 0.000000, 0.069281) 10 O ( 0.000000, 0.000000, 0.000446) 11 O ( 0.000000, 0.000000, -0.001473) 12 O ( 0.000000, 0.000000, -0.048630) 13 O ( 0.000000, 0.000000, 0.068290) 14 O ( 0.000000, 0.000000, -0.002302) 15 O ( 0.000000, 0.000000, 0.025315) 16 O ( 0.000000, 0.000000, -0.009764) 17 O ( 0.000000, 0.000000, -0.009953) 18 O ( 0.000000, 0.000000, -0.001414) 19 O ( 0.000000, 0.000000, -0.000167) 20 O ( 0.000000, 0.000000, -0.001390) 21 O ( 0.000000, 0.000000, -0.001680) 22 O ( 0.000000, 0.000000, -0.005968) 23 O ( 0.000000, 0.000000, 0.062045) 24 O ( 0.000000, 0.000000, -0.002453) 25 O ( 0.000000, 0.000000, 0.001289) 26 O ( 0.000000, 0.000000, -0.028659) 27 O ( 0.000000, 0.000000, 0.008071) 28 O ( 0.000000, 0.000000, -0.002243) 29 O ( 0.000000, 0.000000, 0.025299) 30 O ( 0.000000, 0.000000, -0.009906) 31 O ( 0.000000, 0.000000, -0.010278) 32 O ( 0.000000, 0.000000, -0.001411) 33 O ( 0.000000, 0.000000, -0.000163) 34 O ( 0.000000, 0.000000, -0.001063) 35 O ( 0.000000, 0.000000, -0.001440) 36 O ( 0.000000, 0.000000, -0.005872) 37 O ( 0.000000, 0.000000, 0.063661) 38 O ( 0.000000, 0.000000, 0.000340) 39 O ( 0.000000, 0.000000, -0.001417) 40 O ( 0.000000, 0.000000, -0.032983) 41 O ( 0.000000, 0.000000, 0.069994) 42 O ( 0.000000, 0.000000, 0.034265) 43 O ( 0.000000, 0.000000, 0.138827) 44 O ( 0.000000, 0.000000, 0.138205) 45 O ( 0.000000, 0.000000, 0.138175) 46 Ru ( 0.000000, 0.000000, -0.157704) 47 Ru ( 0.000000, 0.000000, 0.573409) 48 Ru ( 0.000000, 0.000000, -0.062539) 49 Ru ( 0.000000, 0.000000, 0.010826) 50 Ru ( 0.000000, 0.000000, 0.087886) 51 Ru ( 0.000000, 0.000000, 0.007127) 52 Ru ( 0.000000, 0.000000, -0.429880) 53 Ru ( 0.000000, 0.000000, -0.150986) 54 Ru ( 0.000000, 0.000000, 0.577074) 55 Ru ( 0.000000, 0.000000, -0.088744) 56 Ru ( 0.000000, 0.000000, 0.028346) 57 Ru ( 0.000000, 0.000000, 0.035032) 58 Ru ( 0.000000, 0.000000, 0.009266) 59 Ru ( 0.000000, 0.000000, -0.368281) 60 Ru ( 0.000000, 0.000000, -0.150540) 61 Ru ( 0.000000, 0.000000, 0.572978) 62 Ru ( 0.000000, 0.000000, -0.088997) 63 Ru ( 0.000000, 0.000000, 0.012336) 64 Ru ( 0.000000, 0.000000, 0.029080) 65 Ru ( 0.000000, 0.000000, 0.012382) 66 Ru ( 0.000000, 0.000000, -0.426791) 67 Ni ( 0.000000, 0.000000, 1.146639) 68 Ni ( 0.000000, 0.000000, 1.131513) 69 O ( 0.000000, 0.000000, 0.030139) 70 Ni ( 0.000000, 0.000000, 0.937943) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +398.652210 Potential: -542.800080 External: +0.000000 XC: -380.036146 Entropy (-ST): -1.665575 Local: +22.674667 -------------------------- Free energy: -503.174923 Extrapolated: -502.342136 Dipole-layer corrected work functions: 5.647047, 6.054112 eV Spin contamination: 2.481941 electrons Fermi level: -5.85058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06852 0.29946 -5.79781 0.12369 0 332 -6.00629 0.27531 -5.77849 0.10907 0 333 -5.97415 0.25827 -5.73390 0.07914 0 334 -5.96067 0.25015 -5.72361 0.07310 1 331 -6.01392 0.27888 -5.82358 0.14430 1 332 -5.99137 0.26781 -5.80695 0.13087 1 333 -5.95410 0.24597 -5.74645 0.08697 1 334 -5.87377 0.18591 -5.72467 0.07371 No gap Forces in eV/Ang: 0 O 0.00546 -0.00034 -0.33313 1 O 0.00249 -0.00037 0.37648 2 O -0.46997 -0.00138 -0.66909 3 O 0.46646 0.00098 -0.66656 4 O -0.01546 -0.01320 0.03131 5 O -0.02540 0.00254 0.54146 6 O -0.02360 -0.01234 -0.07669 7 O 0.02556 -0.00175 -0.06075 8 O 0.00264 -0.01053 -0.02563 9 O 0.03019 0.01129 0.07775 10 O 0.02008 0.00967 0.01742 11 O 0.01033 0.00760 -0.01275 12 O 0.03555 -0.01196 0.07214 13 O -0.05720 0.04920 0.02418 14 O 0.00357 0.00331 -0.32326 15 O -0.00225 -0.00163 0.36034 16 O -0.47364 0.00004 -0.66956 17 O 0.47617 -0.00007 -0.66846 18 O -0.00954 0.02573 0.00190 19 O -0.02518 -0.04656 0.41223 20 O -0.02893 0.00048 -0.07729 21 O 0.02640 0.00001 -0.05666 22 O -0.02041 -0.01318 0.02875 23 O -0.01734 -0.00035 -0.01695 24 O 0.01735 0.01431 0.02406 25 O -0.01877 0.00811 -0.01637 26 O -0.03530 -0.02760 -0.02641 27 O 0.05573 -0.00907 0.01627 28 O 0.00377 -0.00224 -0.32250 29 O -0.00190 0.00239 0.36091 30 O -0.47004 0.00125 -0.66898 31 O 0.46650 -0.00085 -0.66659 32 O -0.00690 -0.01232 -0.02183 33 O -0.02362 0.04694 0.41480 34 O -0.02595 0.01154 -0.07279 35 O 0.02747 0.00142 -0.05767 36 O -0.00843 0.00615 0.02712 37 O -0.01267 -0.01190 -0.04956 38 O 0.01935 -0.02518 0.01305 39 O -0.00093 -0.02071 0.00142 40 O 0.02686 0.03612 -0.05679 41 O -0.06835 -0.03070 0.03374 42 O 0.01185 -0.10619 -0.00854 43 O -0.00067 -0.00010 1.52406 44 O -0.00063 0.00178 1.51950 45 O -0.00070 -0.00153 1.51971 46 Ru 0.00174 0.00006 1.64392 47 Ru 0.00418 0.00459 -2.46078 48 Ru -0.00925 0.00270 0.09186 49 Ru -0.02568 0.03418 -0.29227 50 Ru 0.01691 -0.00637 -0.02043 51 Ru -0.00125 -0.01493 0.03006 52 Ru -0.00486 -0.00956 0.05145 53 Ru -0.00031 0.00411 1.63969 54 Ru 0.00090 -0.00033 -2.45901 55 Ru 0.01621 -0.00846 0.06159 56 Ru -0.01437 -0.00361 -0.25386 57 Ru 0.00626 0.00401 0.03795 58 Ru -0.00476 -0.01154 0.01465 59 Ru 0.06579 0.00173 -0.04350 60 Ru -0.00043 -0.00424 1.63945 61 Ru 0.00411 -0.00442 -2.46030 62 Ru 0.01530 0.00445 0.06917 63 Ru -0.02643 -0.03199 -0.29143 64 Ru -0.00422 -0.00064 0.06514 65 Ru 0.00832 0.02224 0.02487 66 Ru 0.02959 0.02284 0.03010 67 Ni 0.03943 0.05873 0.09174 68 Ni 0.04937 -0.04982 0.05838 69 O 0.02594 0.06249 -0.01002 70 Ni -0.00833 0.02739 -0.03206 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O O Ru Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203390 0.000348 20.151405 ( 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 0.062297 0.002386 23.393504 ( 0.0000, 0.0000, 0.0000) 9 O 3.211982 -0.000775 22.604026 ( 0.0000, 0.0000, 0.0000) 10 O 1.242055 1.564908 21.418768 ( 0.0000, 0.0000, 0.0000) 11 O 5.162768 1.558923 21.435950 ( 0.0000, 0.0000, 0.0000) 12 O 0.122807 -0.000631 25.950877 ( 0.0000, 0.0000, 0.0000) 13 O 4.566245 1.498967 24.825830 ( 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 3.206194 3.103930 20.144634 ( 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 -0.020502 3.169736 23.416720 ( 0.0000, 0.0000, 0.0000) 23 O 3.169195 3.111470 22.610410 ( 0.0000, 0.0000, 0.0000) 24 O 1.252422 4.662118 21.387710 ( 0.0000, 0.0000, 0.0000) 25 O 5.154659 4.662259 21.415484 ( 0.0000, 0.0000, 0.0000) 26 O 0.160835 3.193853 25.806265 ( 0.0000, 0.0000, 0.0000) 27 O 4.182235 4.659440 24.823327 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205192 6.221671 20.145416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.020129 6.155290 23.420585 ( 0.0000, 0.0000, 0.0000) 37 O 3.168488 6.214505 22.609931 ( 0.0000, 0.0000, 0.0000) 38 O 1.241905 7.761799 21.419150 ( 0.0000, 0.0000, 0.0000) 39 O 5.163536 7.767864 21.435731 ( 0.0000, 0.0000, 0.0000) 40 O 0.142858 6.136094 25.817588 ( 0.0000, 0.0000, 0.0000) 41 O 4.562000 7.824936 24.813148 ( 0.0000, 0.0000, 0.0000) 42 O 2.027023 7.809969 24.765014 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008091 0.000090 21.428630 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202994 1.553001 21.412358 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.094582 1.511063 24.728839 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008011 3.119515 21.432074 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203077 4.663194 21.406342 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.321389 4.664845 24.776792 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008565 6.205882 21.432455 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.203259 7.772827 21.413108 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.090022 7.819676 24.737928 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.275252 6.369482 24.492663 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.279223 2.950486 24.492905 ( 0.0000, 0.0000, 2.8000) 69 O 2.031799 1.512508 24.767308 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294518 -0.003000 24.597249 ( 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 07:02:39 -2.99 +inf -502.396369 3 1 +4.2899 iter: 2 07:03:34 -2.89 -2.82 -506.040559 2 1 +3.6966 iter: 3 07:04:30 -2.90 -1.79 -502.307221 3 1 +4.2409 iter: 4 07:05:25 -3.40 -3.21 -502.362365 3 1 +4.3223 iter: 5 07:06:20 -3.90 -3.04 -502.346255 2 1 +4.2611 iter: 6 07:07:16 -4.53 -3.58 -502.346578 3 1 +4.2584 iter: 7 07:08:11 -5.06 -3.45 -502.346286 3 1 +4.2407 iter: 8 07:09:06 -5.40 -3.40 -502.346655 2 1 +4.2584 iter: 9 07:10:02 -5.49 -3.66 -502.347553 2 1 +4.2656 iter: 10 07:10:57 -5.87 -3.76 -502.346521 2 1 +4.2619 iter: 11 07:11:52 -5.77 -3.98 -502.347458 2 1 +4.2661 iter: 12 07:12:48 -5.78 -3.85 -502.348000 2 1 +4.2740 iter: 13 07:13:43 -6.21 -3.79 -502.346267 2 1 +4.2602 iter: 14 07:14:39 -6.46 -4.13 -502.346834 2 1 +4.2666 iter: 15 07:15:34 -6.96 -4.26 -502.346822 2 1 +4.2673 iter: 16 07:16:29 -6.99 -4.33 -502.346537 2 1 +4.2667 iter: 17 07:17:25 -7.37 -4.51 -502.346509 2 1 +4.2651 iter: 18 07:18:20 -7.66 -4.54 -502.346788 2 1 +4.2678 Converged after 18 iterations. Dipole moment: (-72.007689, -43.261133, -0.134125) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.264973) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003388) 1 O ( 0.000000, 0.000000, 0.025704) 2 O ( 0.000000, 0.000000, -0.010198) 3 O ( 0.000000, 0.000000, -0.010555) 4 O ( 0.000000, 0.000000, -0.007210) 5 O ( 0.000000, 0.000000, 0.003714) 6 O ( 0.000000, 0.000000, -0.001074) 7 O ( 0.000000, 0.000000, -0.001451) 8 O ( 0.000000, 0.000000, -0.015258) 9 O ( 0.000000, 0.000000, 0.069831) 10 O ( 0.000000, 0.000000, 0.000374) 11 O ( 0.000000, 0.000000, -0.001504) 12 O ( 0.000000, 0.000000, -0.050324) 13 O ( 0.000000, 0.000000, 0.068406) 14 O ( 0.000000, 0.000000, -0.002362) 15 O ( 0.000000, 0.000000, 0.025188) 16 O ( 0.000000, 0.000000, -0.010032) 17 O ( 0.000000, 0.000000, -0.010208) 18 O ( 0.000000, 0.000000, -0.001273) 19 O ( 0.000000, 0.000000, -0.000086) 20 O ( 0.000000, 0.000000, -0.001411) 21 O ( 0.000000, 0.000000, -0.001702) 22 O ( 0.000000, 0.000000, -0.005731) 23 O ( 0.000000, 0.000000, 0.062101) 24 O ( 0.000000, 0.000000, -0.002401) 25 O ( 0.000000, 0.000000, 0.001141) 26 O ( 0.000000, 0.000000, -0.026387) 27 O ( 0.000000, 0.000000, 0.008525) 28 O ( 0.000000, 0.000000, -0.002310) 29 O ( 0.000000, 0.000000, 0.025173) 30 O ( 0.000000, 0.000000, -0.010170) 31 O ( 0.000000, 0.000000, -0.010538) 32 O ( 0.000000, 0.000000, -0.001333) 33 O ( 0.000000, 0.000000, -0.000064) 34 O ( 0.000000, 0.000000, -0.001098) 35 O ( 0.000000, 0.000000, -0.001455) 36 O ( 0.000000, 0.000000, -0.005579) 37 O ( 0.000000, 0.000000, 0.063636) 38 O ( 0.000000, 0.000000, 0.000309) 39 O ( 0.000000, 0.000000, -0.001451) 40 O ( 0.000000, 0.000000, -0.030096) 41 O ( 0.000000, 0.000000, 0.070575) 42 O ( 0.000000, 0.000000, 0.034866) 43 O ( 0.000000, 0.000000, 0.139521) 44 O ( 0.000000, 0.000000, 0.138846) 45 O ( 0.000000, 0.000000, 0.138816) 46 Ru ( 0.000000, 0.000000, -0.160714) 47 Ru ( 0.000000, 0.000000, 0.576110) 48 Ru ( 0.000000, 0.000000, -0.063369) 49 Ru ( 0.000000, 0.000000, 0.011389) 50 Ru ( 0.000000, 0.000000, 0.087681) 51 Ru ( 0.000000, 0.000000, 0.008194) 52 Ru ( 0.000000, 0.000000, -0.428670) 53 Ru ( 0.000000, 0.000000, -0.154014) 54 Ru ( 0.000000, 0.000000, 0.579778) 55 Ru ( 0.000000, 0.000000, -0.089640) 56 Ru ( 0.000000, 0.000000, 0.029306) 57 Ru ( 0.000000, 0.000000, 0.032888) 58 Ru ( 0.000000, 0.000000, 0.009064) 59 Ru ( 0.000000, 0.000000, -0.352645) 60 Ru ( 0.000000, 0.000000, -0.153547) 61 Ru ( 0.000000, 0.000000, 0.575718) 62 Ru ( 0.000000, 0.000000, -0.089920) 63 Ru ( 0.000000, 0.000000, 0.012773) 64 Ru ( 0.000000, 0.000000, 0.027567) 65 Ru ( 0.000000, 0.000000, 0.013085) 66 Ru ( 0.000000, 0.000000, -0.424014) 67 Ni ( 0.000000, 0.000000, 1.146854) 68 Ni ( 0.000000, 0.000000, 1.130804) 69 O ( 0.000000, 0.000000, 0.030537) 70 Ni ( 0.000000, 0.000000, 0.937506) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +398.118954 Potential: -542.366635 External: +0.000000 XC: -379.946185 Entropy (-ST): -1.663163 Local: +22.678660 -------------------------- Free energy: -503.178370 Extrapolated: -502.346788 Dipole-layer corrected work functions: 5.646567, 6.053490 eV Spin contamination: 2.468788 electrons Fermi level: -5.85003 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.06943 0.29990 -5.79741 0.12380 0 332 -6.00449 0.27471 -5.77656 0.10805 0 333 -5.97259 0.25768 -5.73275 0.07879 0 334 -5.96266 0.25172 -5.72272 0.07291 1 331 -6.01377 0.27906 -5.82290 0.14419 1 332 -5.99183 0.26834 -5.80590 0.13048 1 333 -5.95397 0.24625 -5.74620 0.08716 1 334 -5.87391 0.18648 -5.72389 0.07358 No gap Forces in eV/Ang: 0 O 0.00534 -0.00047 -0.33367 1 O 0.00278 -0.00028 0.38297 2 O -0.46940 -0.00154 -0.66937 3 O 0.46597 0.00076 -0.66673 4 O -0.01902 -0.00852 0.00517 5 O -0.02078 0.00124 0.54096 6 O -0.02604 -0.01301 -0.07088 7 O 0.02735 -0.00217 -0.05579 8 O 0.00956 -0.00792 0.00797 9 O 0.03822 0.00945 0.04078 10 O 0.00322 0.01120 0.00811 11 O 0.00624 0.01011 -0.02294 12 O 0.02358 -0.01223 0.07745 13 O -0.03433 0.02426 0.03171 14 O 0.00369 0.00373 -0.32315 15 O -0.00237 -0.00149 0.36536 16 O -0.47308 -0.00000 -0.66964 17 O 0.47566 -0.00008 -0.66854 18 O -0.01719 0.01385 -0.02867 19 O -0.02180 -0.04346 0.41946 20 O -0.02986 0.00018 -0.07558 21 O 0.02671 -0.00040 -0.05456 22 O 0.00041 -0.00267 0.02468 23 O -0.01493 -0.00659 -0.01673 24 O 0.00066 0.00797 0.01266 25 O -0.00740 0.01010 -0.00878 26 O -0.00497 -0.03777 0.01275 27 O 0.06866 0.00180 0.01922 28 O 0.00400 -0.00266 -0.32258 29 O -0.00175 0.00212 0.36607 30 O -0.46945 0.00145 -0.66928 31 O 0.46599 -0.00063 -0.66672 32 O -0.01011 -0.00713 -0.03601 33 O -0.02239 0.04417 0.42863 34 O -0.02725 0.01266 -0.06899 35 O 0.02816 0.00231 -0.05525 36 O 0.00753 -0.00171 0.01402 37 O -0.00730 -0.00370 -0.02795 38 O 0.00253 -0.02216 0.00851 39 O -0.00072 -0.02474 -0.01075 40 O 0.04029 0.04828 -0.02690 41 O -0.02880 0.00738 0.04643 42 O -0.01197 -0.04355 0.00779 43 O -0.00070 0.00000 1.52235 44 O -0.00064 0.00130 1.51793 45 O -0.00073 -0.00118 1.51830 46 Ru 0.00181 -0.00001 1.64205 47 Ru 0.00413 0.00474 -2.45624 48 Ru -0.01047 0.00140 0.12338 49 Ru -0.02644 0.03730 -0.29449 50 Ru 0.01568 -0.00138 0.00948 51 Ru 0.01320 -0.01356 0.06123 52 Ru -0.01544 -0.01592 0.03705 53 Ru -0.00025 0.00388 1.63763 54 Ru 0.00072 -0.00030 -2.45481 55 Ru 0.01763 -0.00845 0.08664 56 Ru -0.01445 -0.00136 -0.24954 57 Ru 0.00516 -0.00208 0.04915 58 Ru 0.00744 -0.01426 0.00557 59 Ru 0.00275 -0.00157 -0.05377 60 Ru -0.00037 -0.00394 1.63740 61 Ru 0.00404 -0.00459 -2.45613 62 Ru 0.01553 0.00598 0.08974 63 Ru -0.02678 -0.03717 -0.29185 64 Ru 0.00149 0.00169 0.05660 65 Ru 0.00963 0.02558 0.04040 66 Ru -0.01144 0.02812 0.00898 67 Ni 0.06461 0.00106 0.06134 68 Ni 0.06597 -0.01459 0.04797 69 O -0.00615 0.03515 -0.00077 70 Ni -0.00303 0.01527 0.00371 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202507 -0.000476 20.157675 ( 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 0.061266 0.002260 23.391217 ( 0.0000, 0.0000, 0.0000) 9 O 3.216991 -0.000603 22.612533 ( 0.0000, 0.0000, 0.0000) 10 O 1.244287 1.565636 21.421527 ( 0.0000, 0.0000, 0.0000) 11 O 5.163689 1.557802 21.436456 ( 0.0000, 0.0000, 0.0000) 12 O 0.128016 -0.001293 25.969073 ( 0.0000, 0.0000, 0.0000) 13 O 4.565663 1.498341 24.832335 ( 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 3.206068 3.104890 20.148756 ( 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 -0.026947 3.168774 23.417957 ( 0.0000, 0.0000, 0.0000) 23 O 3.170276 3.112300 22.612859 ( 0.0000, 0.0000, 0.0000) 24 O 1.252246 4.662510 21.392954 ( 0.0000, 0.0000, 0.0000) 25 O 5.154093 4.661844 21.415432 ( 0.0000, 0.0000, 0.0000) 26 O 0.154486 3.189997 25.804192 ( 0.0000, 0.0000, 0.0000) 27 O 4.185575 4.659622 24.820517 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204841 6.221608 20.148865 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.025206 6.155376 23.422694 ( 0.0000, 0.0000, 0.0000) 37 O 3.169087 6.213520 22.612619 ( 0.0000, 0.0000, 0.0000) 38 O 1.244086 7.760151 21.422425 ( 0.0000, 0.0000, 0.0000) 39 O 5.164178 7.768709 21.437514 ( 0.0000, 0.0000, 0.0000) 40 O 0.146871 6.136836 25.814489 ( 0.0000, 0.0000, 0.0000) 41 O 4.561943 7.824714 24.819678 ( 0.0000, 0.0000, 0.0000) 42 O 2.029627 7.808706 24.759277 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009589 -0.000335 21.426560 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203865 1.552374 21.416268 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.095471 1.504062 24.734226 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.007897 3.119014 21.434000 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202594 4.663185 21.410453 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.316696 4.664670 24.774433 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008011 6.206224 21.436112 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204481 7.773331 21.418382 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.093126 7.825386 24.743651 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.276227 6.371459 24.498890 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.279849 2.950915 24.496752 ( 0.0000, 0.0000, 2.8000) 69 O 2.033368 1.515840 24.763755 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.297394 -0.001247 24.597309 ( 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 07:20:28 -2.40 +inf -502.853167 3 1 +4.0401 iter: 2 07:21:23 -1.72 -2.23 -557.378576 35 1 +5.7400 iter: 3 07:22:19 -1.78 -1.32 -502.327747 35 1 +3.0370 iter: 4 07:23:15 -2.48 -2.38 -502.349922 3 1 +3.9827 iter: 5 07:24:10 -3.01 -2.83 -502.373178 3 1 +4.1696 iter: 6 07:25:05 -3.43 -2.90 -502.349360 3 1 +4.2315 iter: 7 07:26:01 -3.83 -3.39 -502.351201 3 1 +4.1932 iter: 8 07:26:56 -4.26 -3.23 -502.379312 3 1 +4.3383 iter: 9 07:27:51 -4.64 -2.97 -502.353320 3 1 +4.2828 iter: 10 07:28:47 -5.23 -3.41 -502.353244 2 1 +4.2871 iter: 11 07:29:42 -5.26 -3.46 -502.350500 3 1 +4.2726 iter: 12 07:30:37 -5.39 -3.63 -502.351188 3 1 +4.2949 iter: 13 07:31:33 -5.32 -3.69 -502.349109 3 1 +4.2764 iter: 14 07:32:28 -5.82 -3.88 -502.350707 2 1 +4.2857 iter: 15 07:33:23 -6.05 -4.03 -502.349610 2 1 +4.2811 iter: 16 07:34:19 -6.29 -4.03 -502.350627 2 1 +4.2888 iter: 17 07:35:14 -6.57 -4.31 -502.350876 2 1 +4.2921 iter: 18 07:36:10 -6.82 -4.28 -502.350119 2 1 +4.2867 iter: 19 07:37:05 -7.19 -4.36 -502.350434 2 1 +4.2902 iter: 20 07:38:01 -7.42 -4.49 -502.350481 2 1 +4.2897 Converged after 20 iterations. Dipole moment: (-71.615565, -43.180965, -0.134123) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.286434) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003364) 1 O ( 0.000000, 0.000000, 0.025632) 2 O ( 0.000000, 0.000000, -0.010151) 3 O ( 0.000000, 0.000000, -0.010491) 4 O ( 0.000000, 0.000000, -0.007334) 5 O ( 0.000000, 0.000000, 0.003867) 6 O ( 0.000000, 0.000000, -0.001138) 7 O ( 0.000000, 0.000000, -0.001477) 8 O ( 0.000000, 0.000000, -0.015310) 9 O ( 0.000000, 0.000000, 0.070403) 10 O ( 0.000000, 0.000000, 0.000324) 11 O ( 0.000000, 0.000000, -0.001521) 12 O ( 0.000000, 0.000000, -0.052999) 13 O ( 0.000000, 0.000000, 0.068164) 14 O ( 0.000000, 0.000000, -0.002366) 15 O ( 0.000000, 0.000000, 0.025152) 16 O ( 0.000000, 0.000000, -0.009990) 17 O ( 0.000000, 0.000000, -0.010138) 18 O ( 0.000000, 0.000000, -0.001203) 19 O ( 0.000000, 0.000000, -0.000094) 20 O ( 0.000000, 0.000000, -0.001418) 21 O ( 0.000000, 0.000000, -0.001724) 22 O ( 0.000000, 0.000000, -0.005047) 23 O ( 0.000000, 0.000000, 0.061385) 24 O ( 0.000000, 0.000000, -0.002273) 25 O ( 0.000000, 0.000000, 0.001012) 26 O ( 0.000000, 0.000000, -0.021973) 27 O ( 0.000000, 0.000000, 0.008374) 28 O ( 0.000000, 0.000000, -0.002329) 29 O ( 0.000000, 0.000000, 0.025139) 30 O ( 0.000000, 0.000000, -0.010126) 31 O ( 0.000000, 0.000000, -0.010474) 32 O ( 0.000000, 0.000000, -0.001332) 33 O ( 0.000000, 0.000000, -0.000038) 34 O ( 0.000000, 0.000000, -0.001145) 35 O ( 0.000000, 0.000000, -0.001460) 36 O ( 0.000000, 0.000000, -0.004830) 37 O ( 0.000000, 0.000000, 0.062800) 38 O ( 0.000000, 0.000000, 0.000311) 39 O ( 0.000000, 0.000000, -0.001473) 40 O ( 0.000000, 0.000000, -0.024634) 41 O ( 0.000000, 0.000000, 0.070822) 42 O ( 0.000000, 0.000000, 0.035250) 43 O ( 0.000000, 0.000000, 0.138845) 44 O ( 0.000000, 0.000000, 0.138137) 45 O ( 0.000000, 0.000000, 0.138100) 46 Ru ( 0.000000, 0.000000, -0.159077) 47 Ru ( 0.000000, 0.000000, 0.571862) 48 Ru ( 0.000000, 0.000000, -0.063610) 49 Ru ( 0.000000, 0.000000, 0.011653) 50 Ru ( 0.000000, 0.000000, 0.087460) 51 Ru ( 0.000000, 0.000000, 0.008522) 52 Ru ( 0.000000, 0.000000, -0.428183) 53 Ru ( 0.000000, 0.000000, -0.152705) 54 Ru ( 0.000000, 0.000000, 0.575710) 55 Ru ( 0.000000, 0.000000, -0.089620) 56 Ru ( 0.000000, 0.000000, 0.029894) 57 Ru ( 0.000000, 0.000000, 0.030828) 58 Ru ( 0.000000, 0.000000, 0.006390) 59 Ru ( 0.000000, 0.000000, -0.327734) 60 Ru ( 0.000000, 0.000000, -0.152229) 61 Ru ( 0.000000, 0.000000, 0.571472) 62 Ru ( 0.000000, 0.000000, -0.089846) 63 Ru ( 0.000000, 0.000000, 0.012786) 64 Ru ( 0.000000, 0.000000, 0.026590) 65 Ru ( 0.000000, 0.000000, 0.012724) 66 Ru ( 0.000000, 0.000000, -0.421608) 67 Ni ( 0.000000, 0.000000, 1.145521) 68 Ni ( 0.000000, 0.000000, 1.128036) 69 O ( 0.000000, 0.000000, 0.030833) 70 Ni ( 0.000000, 0.000000, 0.936733) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +396.568646 Potential: -541.092069 External: +0.000000 XC: -379.690884 Entropy (-ST): -1.660052 Local: +22.693852 -------------------------- Free energy: -503.180507 Extrapolated: -502.350481 Dipole-layer corrected work functions: 5.646703, 6.053619 eV Spin contamination: 2.424683 electrons Fermi level: -5.85016 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.07228 0.30071 -5.79595 0.12257 0 332 -6.00181 0.27334 -5.77571 0.10734 0 333 -5.97228 0.25743 -5.73278 0.07872 0 334 -5.96692 0.25423 -5.72272 0.07284 1 331 -6.01534 0.27971 -5.82222 0.14354 1 332 -5.99412 0.26946 -5.80507 0.12971 1 333 -5.95529 0.24701 -5.74685 0.08749 1 334 -5.87517 0.18740 -5.72406 0.07360 No gap Forces in eV/Ang: 0 O 0.00511 -0.00070 -0.33078 1 O 0.00337 -0.00005 0.39207 2 O -0.46806 -0.00160 -0.67138 3 O 0.46478 0.00047 -0.66857 4 O -0.01016 0.00122 -0.08820 5 O -0.01212 -0.00038 0.54156 6 O -0.03014 -0.01437 -0.06514 7 O 0.03069 -0.00310 -0.05151 8 O 0.01130 -0.00649 0.03557 9 O 0.01779 0.00840 -0.08422 10 O -0.02519 0.01348 -0.00606 11 O -0.00207 0.01631 -0.03190 12 O 0.00545 -0.00733 -0.00284 13 O 0.00136 0.01326 0.02615 14 O 0.00377 0.00456 -0.31809 15 O -0.00242 -0.00107 0.37143 16 O -0.47187 -0.00007 -0.67142 17 O 0.47447 -0.00008 -0.67042 18 O -0.03054 -0.00202 -0.05705 19 O -0.01661 -0.03959 0.43600 20 O -0.03253 0.00013 -0.07401 21 O 0.02863 -0.00053 -0.05223 22 O 0.03445 -0.00835 0.02546 23 O -0.00903 -0.01666 -0.01378 24 O -0.01123 -0.00021 0.00069 25 O 0.01096 0.01369 0.00775 26 O 0.02646 -0.02864 0.04752 27 O 0.06493 0.01712 0.03470 28 O 0.00423 -0.00357 -0.31754 29 O -0.00148 0.00142 0.37209 30 O -0.46811 0.00157 -0.67136 31 O 0.46474 -0.00036 -0.66853 32 O -0.01742 -0.00181 -0.04502 33 O -0.01922 0.04008 0.45585 34 O -0.03013 0.01422 -0.06533 35 O 0.03022 0.00338 -0.05354 36 O 0.04161 0.00772 0.00147 37 O 0.00000 0.00638 -0.00263 38 O -0.02415 -0.01690 -0.00152 39 O -0.00323 -0.03231 -0.02722 40 O 0.03050 0.05248 0.00112 41 O 0.02354 0.04639 0.04558 42 O -0.03988 0.04067 0.05270 43 O -0.00075 0.00009 1.52005 44 O -0.00067 0.00074 1.51583 45 O -0.00080 -0.00075 1.51638 46 Ru 0.00194 -0.00007 1.64452 47 Ru 0.00408 0.00538 -2.45476 48 Ru -0.01368 -0.00140 0.17119 49 Ru -0.02843 0.04430 -0.29758 50 Ru 0.01469 0.00283 0.03024 51 Ru 0.02278 -0.00135 0.07587 52 Ru -0.02597 -0.00544 0.02632 53 Ru -0.00004 0.00360 1.63959 54 Ru 0.00054 -0.00021 -2.45406 55 Ru 0.01909 -0.00812 0.12188 56 Ru -0.01511 0.00217 -0.24203 57 Ru 0.00732 -0.01082 0.04571 58 Ru 0.01391 -0.00722 -0.01879 59 Ru -0.04423 -0.00754 -0.06193 60 Ru -0.00018 -0.00359 1.63936 61 Ru 0.00400 -0.00530 -2.45506 62 Ru 0.01542 0.00881 0.12366 63 Ru -0.02785 -0.04722 -0.29255 64 Ru 0.01153 0.00583 0.03440 65 Ru 0.00728 0.00700 0.04081 66 Ru -0.04036 0.01513 -0.00897 67 Ni 0.09516 -0.06145 0.00961 68 Ni 0.09008 0.02504 0.02105 69 O -0.04295 -0.02501 0.02317 70 Ni -0.01669 -0.00029 0.03282 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202433 -0.000364 20.155495 ( 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 0.061698 0.002193 23.391943 ( 0.0000, 0.0000, 0.0000) 9 O 3.216191 -0.000401 22.610429 ( 0.0000, 0.0000, 0.0000) 10 O 1.243635 1.565680 21.420876 ( 0.0000, 0.0000, 0.0000) 11 O 5.163487 1.558336 21.435821 ( 0.0000, 0.0000, 0.0000) 12 O 0.127064 -0.001271 25.964992 ( 0.0000, 0.0000, 0.0000) 13 O 4.565097 1.499155 24.830804 ( 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 3.205624 3.104841 20.147160 ( 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 -0.024946 3.168662 23.418095 ( 0.0000, 0.0000, 0.0000) 23 O 3.169754 3.111823 22.612244 ( 0.0000, 0.0000, 0.0000) 24 O 1.252252 4.662540 21.391899 ( 0.0000, 0.0000, 0.0000) 25 O 5.154212 4.662155 21.415464 ( 0.0000, 0.0000, 0.0000) 26 O 0.156062 3.190179 25.805052 ( 0.0000, 0.0000, 0.0000) 27 O 4.186540 4.659675 24.821330 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204659 6.221497 20.147355 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.023476 6.155571 23.422263 ( 0.0000, 0.0000, 0.0000) 37 O 3.168866 6.213762 22.611793 ( 0.0000, 0.0000, 0.0000) 38 O 1.243426 7.760160 21.421699 ( 0.0000, 0.0000, 0.0000) 39 O 5.163932 7.767957 21.436759 ( 0.0000, 0.0000, 0.0000) 40 O 0.146249 6.137718 25.814813 ( 0.0000, 0.0000, 0.0000) 41 O 4.561372 7.825056 24.818488 ( 0.0000, 0.0000, 0.0000) 42 O 2.028607 7.808464 24.760999 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009472 -0.000253 21.427261 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203891 1.552394 21.416286 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.094750 1.505783 24.733790 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008026 3.119093 21.434404 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202821 4.663000 21.409267 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.317185 4.664672 24.773754 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008213 6.206168 21.436172 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204300 7.773474 21.417690 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.091951 7.824168 24.742284 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.277350 6.370427 24.498872 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.281153 2.950935 24.497093 ( 0.0000, 0.0000, 2.8000) 69 O 2.032597 1.515496 24.764572 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.296328 -0.001436 24.597812 ( 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 07:40:09 -3.66 +inf -502.360225 3 1 +4.3651 iter: 2 07:41:04 -4.11 -3.22 -502.381870 3 1 +4.1965 iter: 3 07:41:59 -4.13 -2.86 -502.409467 3 1 +4.1373 iter: 4 07:42:55 -4.20 -2.65 -502.356545 3 1 +4.3113 iter: 5 07:43:50 -4.98 -3.43 -502.352863 3 1 +4.3022 iter: 6 07:44:45 -5.46 -3.77 -502.350650 2 1 +4.2878 iter: 7 07:45:41 -6.12 -4.05 -502.351400 2 1 +4.2939 iter: 8 07:46:36 -6.38 -4.19 -502.351106 2 1 +4.2913 iter: 9 07:47:32 -6.53 -4.29 -502.351067 2 1 +4.2938 iter: 10 07:48:27 -6.56 -4.04 -502.351212 2 1 +4.2920 iter: 11 07:49:22 -6.61 -4.47 -502.351145 2 1 +4.2920 iter: 12 07:50:18 -6.99 -4.70 -502.350927 2 1 +4.2900 iter: 13 07:51:13 -7.35 -4.51 -502.351345 2 1 +4.2935 iter: 14 07:52:09 -7.63 -4.65 -502.351081 2 1 +4.2911 Converged after 14 iterations. Dipole moment: (-71.785141, -43.201013, -0.133921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.291777) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003379) 1 O ( 0.000000, 0.000000, 0.025600) 2 O ( 0.000000, 0.000000, -0.010285) 3 O ( 0.000000, 0.000000, -0.010629) 4 O ( 0.000000, 0.000000, -0.007326) 5 O ( 0.000000, 0.000000, 0.003912) 6 O ( 0.000000, 0.000000, -0.001137) 7 O ( 0.000000, 0.000000, -0.001479) 8 O ( 0.000000, 0.000000, -0.015537) 9 O ( 0.000000, 0.000000, 0.070662) 10 O ( 0.000000, 0.000000, 0.000301) 11 O ( 0.000000, 0.000000, -0.001518) 12 O ( 0.000000, 0.000000, -0.054911) 13 O ( 0.000000, 0.000000, 0.068157) 14 O ( 0.000000, 0.000000, -0.002401) 15 O ( 0.000000, 0.000000, 0.025129) 16 O ( 0.000000, 0.000000, -0.010132) 17 O ( 0.000000, 0.000000, -0.010276) 18 O ( 0.000000, 0.000000, -0.001219) 19 O ( 0.000000, 0.000000, -0.000082) 20 O ( 0.000000, 0.000000, -0.001422) 21 O ( 0.000000, 0.000000, -0.001729) 22 O ( 0.000000, 0.000000, -0.004884) 23 O ( 0.000000, 0.000000, 0.061462) 24 O ( 0.000000, 0.000000, -0.002288) 25 O ( 0.000000, 0.000000, 0.000912) 26 O ( 0.000000, 0.000000, -0.021520) 27 O ( 0.000000, 0.000000, 0.008992) 28 O ( 0.000000, 0.000000, -0.002364) 29 O ( 0.000000, 0.000000, 0.025117) 30 O ( 0.000000, 0.000000, -0.010260) 31 O ( 0.000000, 0.000000, -0.010611) 32 O ( 0.000000, 0.000000, -0.001323) 33 O ( 0.000000, 0.000000, -0.000029) 34 O ( 0.000000, 0.000000, -0.001144) 35 O ( 0.000000, 0.000000, -0.001467) 36 O ( 0.000000, 0.000000, -0.004652) 37 O ( 0.000000, 0.000000, 0.062845) 38 O ( 0.000000, 0.000000, 0.000294) 39 O ( 0.000000, 0.000000, -0.001471) 40 O ( 0.000000, 0.000000, -0.024047) 41 O ( 0.000000, 0.000000, 0.070810) 42 O ( 0.000000, 0.000000, 0.035099) 43 O ( 0.000000, 0.000000, 0.139899) 44 O ( 0.000000, 0.000000, 0.139191) 45 O ( 0.000000, 0.000000, 0.139150) 46 Ru ( 0.000000, 0.000000, -0.160723) 47 Ru ( 0.000000, 0.000000, 0.575230) 48 Ru ( 0.000000, 0.000000, -0.064348) 49 Ru ( 0.000000, 0.000000, 0.011971) 50 Ru ( 0.000000, 0.000000, 0.087654) 51 Ru ( 0.000000, 0.000000, 0.008989) 52 Ru ( 0.000000, 0.000000, -0.433564) 53 Ru ( 0.000000, 0.000000, -0.154508) 54 Ru ( 0.000000, 0.000000, 0.579095) 55 Ru ( 0.000000, 0.000000, -0.090349) 56 Ru ( 0.000000, 0.000000, 0.030493) 57 Ru ( 0.000000, 0.000000, 0.029318) 58 Ru ( 0.000000, 0.000000, 0.006429) 59 Ru ( 0.000000, 0.000000, -0.317825) 60 Ru ( 0.000000, 0.000000, -0.154021) 61 Ru ( 0.000000, 0.000000, 0.574843) 62 Ru ( 0.000000, 0.000000, -0.090530) 63 Ru ( 0.000000, 0.000000, 0.012981) 64 Ru ( 0.000000, 0.000000, 0.025621) 65 Ru ( 0.000000, 0.000000, 0.013142) 66 Ru ( 0.000000, 0.000000, -0.426757) 67 Ni ( 0.000000, 0.000000, 1.147155) 68 Ni ( 0.000000, 0.000000, 1.129842) 69 O ( 0.000000, 0.000000, 0.030818) 70 Ni ( 0.000000, 0.000000, 0.938005) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +397.045047 Potential: -541.492176 External: +0.000000 XC: -379.760374 Entropy (-ST): -1.661164 Local: +22.687003 -------------------------- Free energy: -503.181663 Extrapolated: -502.351081 Dipole-layer corrected work functions: 5.647071, 6.053376 eV Spin contamination: 2.435404 electrons Fermi level: -5.85022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.07208 0.30063 -5.79632 0.12281 0 332 -6.00238 0.27359 -5.77647 0.10785 0 333 -5.97211 0.25729 -5.73249 0.07851 0 334 -5.96633 0.25384 -5.72241 0.07262 1 331 -6.01475 0.27942 -5.82242 0.14364 1 332 -5.99352 0.26912 -5.80570 0.13016 1 333 -5.95524 0.24693 -5.74670 0.08736 1 334 -5.87561 0.18771 -5.72334 0.07315 No gap Forces in eV/Ang: 0 O 0.00542 -0.00056 -0.33585 1 O 0.00347 -0.00010 0.39209 2 O -0.46929 -0.00155 -0.66958 3 O 0.46595 0.00057 -0.66678 4 O -0.01207 0.00060 -0.03295 5 O -0.01401 -0.00081 0.54438 6 O -0.02887 -0.01346 -0.06984 7 O 0.02958 -0.00279 -0.05685 8 O 0.00479 -0.00325 0.02223 9 O 0.02960 0.00427 -0.02524 10 O -0.00821 0.00829 0.00261 11 O -0.00091 0.01171 -0.01951 12 O -0.00116 -0.00320 0.02822 13 O -0.00292 0.00134 0.03332 14 O 0.00378 0.00408 -0.32319 15 O -0.00205 -0.00108 0.37136 16 O -0.47313 -0.00005 -0.66963 17 O 0.47578 -0.00008 -0.66863 18 O -0.02067 -0.00321 -0.03363 19 O -0.01875 -0.03835 0.43267 20 O -0.03128 0.00006 -0.07734 21 O 0.02759 -0.00025 -0.05729 22 O 0.02013 0.00500 0.01712 23 O -0.00692 -0.00544 -0.00548 24 O -0.00692 0.00038 0.00694 25 O 0.00772 0.00806 0.01088 26 O 0.01267 -0.01324 0.03742 27 O 0.04640 0.01126 0.02485 28 O 0.00420 -0.00321 -0.32236 29 O -0.00135 0.00150 0.37169 30 O -0.46935 0.00151 -0.66952 31 O 0.46594 -0.00046 -0.66675 32 O -0.01222 0.00038 -0.02692 33 O -0.02006 0.03950 0.44638 34 O -0.02905 0.01328 -0.06995 35 O 0.02939 0.00275 -0.05812 36 O 0.02402 -0.00428 -0.00218 37 O -0.00043 0.00091 -0.00297 38 O -0.00790 -0.01187 0.00622 39 O -0.00159 -0.02290 -0.01520 40 O 0.02814 0.02803 -0.01017 41 O 0.00340 0.03259 0.04492 42 O -0.01615 0.00891 0.03183 43 O -0.00069 0.00009 1.52204 44 O -0.00064 0.00091 1.51774 45 O -0.00073 -0.00091 1.51821 46 Ru 0.00192 -0.00008 1.64308 47 Ru 0.00395 0.00516 -2.45588 48 Ru -0.01413 -0.00086 0.14251 49 Ru -0.02837 0.04403 -0.29664 50 Ru -0.00001 0.00105 0.01719 51 Ru 0.01238 0.00452 0.03208 52 Ru -0.02013 0.00393 0.02182 53 Ru -0.00007 0.00365 1.63819 54 Ru 0.00041 -0.00019 -2.45484 55 Ru 0.01790 -0.00857 0.09983 56 Ru -0.01523 0.00201 -0.24264 57 Ru -0.00002 -0.00340 0.03226 58 Ru 0.00970 -0.00372 -0.01154 59 Ru -0.00962 -0.00478 -0.03820 60 Ru -0.00020 -0.00363 1.63797 61 Ru 0.00390 -0.00511 -2.45599 62 Ru 0.01468 0.00864 0.10285 63 Ru -0.02787 -0.04679 -0.29229 64 Ru 0.00684 0.00064 0.02653 65 Ru 0.00289 -0.00297 0.01564 66 Ru -0.02178 0.00005 -0.00678 67 Ni 0.06856 -0.03162 0.00823 68 Ni 0.06508 0.01657 0.01495 69 O -0.02260 -0.00095 0.01263 70 Ni -0.01466 0.00068 0.01488 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201838 -0.000477 20.154295 ( 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 0.061929 0.001868 23.392316 ( 0.0000, 0.0000, 0.0000) 9 O 3.217089 -0.000100 22.609902 ( 0.0000, 0.0000, 0.0000) 10 O 1.243407 1.566082 21.421020 ( 0.0000, 0.0000, 0.0000) 11 O 5.163495 1.558995 21.434867 ( 0.0000, 0.0000, 0.0000) 12 O 0.126938 -0.001493 25.965210 ( 0.0000, 0.0000, 0.0000) 13 O 4.564129 1.500176 24.831556 ( 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 3.204661 3.105088 20.145943 ( 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 -0.023710 3.168615 23.418864 ( 0.0000, 0.0000, 0.0000) 23 O 3.169039 3.111578 22.611991 ( 0.0000, 0.0000, 0.0000) 24 O 1.252254 4.662793 21.392191 ( 0.0000, 0.0000, 0.0000) 25 O 5.154322 4.662604 21.415716 ( 0.0000, 0.0000, 0.0000) 26 O 0.156531 3.189540 25.806218 ( 0.0000, 0.0000, 0.0000) 27 O 4.189338 4.659986 24.822683 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204084 6.221297 20.145982 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.022078 6.155619 23.422255 ( 0.0000, 0.0000, 0.0000) 37 O 3.168526 6.213652 22.611231 ( 0.0000, 0.0000, 0.0000) 38 O 1.243204 7.759429 21.421830 ( 0.0000, 0.0000, 0.0000) 39 O 5.163768 7.766715 21.436076 ( 0.0000, 0.0000, 0.0000) 40 O 0.147173 6.139294 25.813841 ( 0.0000, 0.0000, 0.0000) 41 O 4.560227 7.825836 24.819768 ( 0.0000, 0.0000, 0.0000) 42 O 2.027950 7.807037 24.762674 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009606 -0.000314 21.427563 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204259 1.552416 21.417298 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.093763 1.506416 24.735030 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008189 3.119173 21.435878 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203097 4.662761 21.408497 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.316598 4.664552 24.771861 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008482 6.206095 21.437810 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204418 7.773561 21.418041 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.091157 7.823973 24.742033 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.280484 6.369715 24.500046 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.284359 2.950958 24.498250 ( 0.0000, 0.0000, 2.8000) 69 O 2.031832 1.516570 24.765357 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.295080 -0.001206 24.597613 ( 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 07:54:16 -3.54 +inf -502.367826 3 1 +4.3292 iter: 2 07:55:12 -3.43 -3.11 -503.301914 3 1 +3.9987 iter: 3 07:56:07 -3.42 -2.08 -502.341093 3 1 +4.2715 iter: 4 07:57:03 -3.99 -3.57 -502.358865 3 1 +4.3306 iter: 5 07:57:58 -4.45 -3.37 -502.353724 3 1 +4.2947 iter: 6 07:58:53 -4.98 -3.64 -502.351317 2 1 +4.2810 iter: 7 07:59:49 -5.78 -3.70 -502.351577 2 1 +4.2841 iter: 8 08:00:44 -6.00 -3.84 -502.351565 2 1 +4.2809 iter: 9 08:01:39 -5.98 -3.85 -502.353315 2 1 +4.2937 iter: 10 08:02:35 -6.32 -3.83 -502.352270 2 1 +4.2881 iter: 11 08:03:31 -6.34 -4.11 -502.351819 2 1 +4.2867 iter: 12 08:04:26 -6.42 -4.00 -502.351994 2 1 +4.2847 iter: 13 08:05:21 -6.59 -4.50 -502.352375 2 1 +4.2881 iter: 14 08:06:16 -6.96 -4.37 -502.351970 2 1 +4.2844 iter: 15 08:07:11 -7.39 -4.76 -502.351951 2 1 +4.2838 iter: 16 08:08:07 -7.75 -4.69 -502.352071 2 1 +4.2846 Converged after 16 iterations. Dipole moment: (-71.935402, -43.177240, -0.135258) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.285954) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003389) 1 O ( 0.000000, 0.000000, 0.025586) 2 O ( 0.000000, 0.000000, -0.010388) 3 O ( 0.000000, 0.000000, -0.010734) 4 O ( 0.000000, 0.000000, -0.007304) 5 O ( 0.000000, 0.000000, 0.003916) 6 O ( 0.000000, 0.000000, -0.001124) 7 O ( 0.000000, 0.000000, -0.001484) 8 O ( 0.000000, 0.000000, -0.015781) 9 O ( 0.000000, 0.000000, 0.070452) 10 O ( 0.000000, 0.000000, 0.000303) 11 O ( 0.000000, 0.000000, -0.001515) 12 O ( 0.000000, 0.000000, -0.056307) 13 O ( 0.000000, 0.000000, 0.068226) 14 O ( 0.000000, 0.000000, -0.002414) 15 O ( 0.000000, 0.000000, 0.025121) 16 O ( 0.000000, 0.000000, -0.010231) 17 O ( 0.000000, 0.000000, -0.010375) 18 O ( 0.000000, 0.000000, -0.001249) 19 O ( 0.000000, 0.000000, -0.000049) 20 O ( 0.000000, 0.000000, -0.001429) 21 O ( 0.000000, 0.000000, -0.001732) 22 O ( 0.000000, 0.000000, -0.004853) 23 O ( 0.000000, 0.000000, 0.061451) 24 O ( 0.000000, 0.000000, -0.002261) 25 O ( 0.000000, 0.000000, 0.000849) 26 O ( 0.000000, 0.000000, -0.021681) 27 O ( 0.000000, 0.000000, 0.009570) 28 O ( 0.000000, 0.000000, -0.002376) 29 O ( 0.000000, 0.000000, 0.025111) 30 O ( 0.000000, 0.000000, -0.010362) 31 O ( 0.000000, 0.000000, -0.010713) 32 O ( 0.000000, 0.000000, -0.001310) 33 O ( 0.000000, 0.000000, -0.000012) 34 O ( 0.000000, 0.000000, -0.001133) 35 O ( 0.000000, 0.000000, -0.001478) 36 O ( 0.000000, 0.000000, -0.004584) 37 O ( 0.000000, 0.000000, 0.062816) 38 O ( 0.000000, 0.000000, 0.000287) 39 O ( 0.000000, 0.000000, -0.001481) 40 O ( 0.000000, 0.000000, -0.024022) 41 O ( 0.000000, 0.000000, 0.070848) 42 O ( 0.000000, 0.000000, 0.034758) 43 O ( 0.000000, 0.000000, 0.140264) 44 O ( 0.000000, 0.000000, 0.139574) 45 O ( 0.000000, 0.000000, 0.139523) 46 Ru ( 0.000000, 0.000000, -0.162691) 47 Ru ( 0.000000, 0.000000, 0.577629) 48 Ru ( 0.000000, 0.000000, -0.064847) 49 Ru ( 0.000000, 0.000000, 0.012301) 50 Ru ( 0.000000, 0.000000, 0.087971) 51 Ru ( 0.000000, 0.000000, 0.008930) 52 Ru ( 0.000000, 0.000000, -0.438788) 53 Ru ( 0.000000, 0.000000, -0.156453) 54 Ru ( 0.000000, 0.000000, 0.581455) 55 Ru ( 0.000000, 0.000000, -0.090862) 56 Ru ( 0.000000, 0.000000, 0.031076) 57 Ru ( 0.000000, 0.000000, 0.028044) 58 Ru ( 0.000000, 0.000000, 0.007303) 59 Ru ( 0.000000, 0.000000, -0.311490) 60 Ru ( 0.000000, 0.000000, -0.155949) 61 Ru ( 0.000000, 0.000000, 0.577255) 62 Ru ( 0.000000, 0.000000, -0.090992) 63 Ru ( 0.000000, 0.000000, 0.013239) 64 Ru ( 0.000000, 0.000000, 0.024669) 65 Ru ( 0.000000, 0.000000, 0.013132) 66 Ru ( 0.000000, 0.000000, -0.432212) 67 Ni ( 0.000000, 0.000000, 1.147376) 68 Ni ( 0.000000, 0.000000, 1.130904) 69 O ( 0.000000, 0.000000, 0.030891) 70 Ni ( 0.000000, 0.000000, 0.939409) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +397.076732 Potential: -541.521431 External: +0.000000 XC: -379.765204 Entropy (-ST): -1.661630 Local: +22.688647 -------------------------- Free energy: -503.182886 Extrapolated: -502.352071 Dipole-layer corrected work functions: 5.646859, 6.057220 eV Spin contamination: 2.450729 electrons Fermi level: -5.85204 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.07382 0.30061 -5.79859 0.12316 0 332 -6.00451 0.27374 -5.77881 0.10823 0 333 -5.97369 0.25715 -5.73410 0.07838 0 334 -5.96710 0.25321 -5.72404 0.07252 1 331 -6.01629 0.27929 -5.82455 0.14390 1 332 -5.99498 0.26894 -5.80830 0.13079 1 333 -5.95690 0.24684 -5.74865 0.08744 1 334 -5.87788 0.18808 -5.72470 0.07289 Gap: 0.028 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=331, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00540 -0.00053 -0.33615 1 O 0.00400 -0.00015 0.39122 2 O -0.46940 -0.00155 -0.66978 3 O 0.46606 0.00060 -0.66691 4 O -0.00441 0.00304 0.00034 5 O -0.01328 -0.00209 0.54664 6 O -0.02818 -0.01337 -0.07038 7 O 0.02849 -0.00290 -0.05919 8 O -0.00167 0.00083 0.01867 9 O 0.03052 0.00134 -0.01019 10 O -0.00058 -0.00021 0.01094 11 O -0.00063 0.00842 -0.00244 12 O -0.00381 0.00114 0.02417 13 O 0.00912 -0.01306 0.03642 14 O 0.00377 0.00422 -0.32395 15 O -0.00129 -0.00084 0.37004 16 O -0.47327 -0.00005 -0.66976 17 O 0.47596 -0.00009 -0.66871 18 O -0.00918 -0.00884 -0.01262 19 O -0.01855 -0.03535 0.44065 20 O -0.03030 -0.00016 -0.07881 21 O 0.02631 -0.00025 -0.06053 22 O 0.01235 0.00285 0.01627 23 O 0.00087 0.00039 0.01612 24 O -0.00473 -0.00318 0.01078 25 O 0.00653 0.00258 0.01373 26 O 0.00213 0.00891 0.02250 27 O 0.01949 0.01243 0.01590 28 O 0.00410 -0.00351 -0.32343 29 O -0.00092 0.00135 0.37020 30 O -0.46947 0.00153 -0.66969 31 O 0.46606 -0.00048 -0.66689 32 O -0.00426 0.00348 -0.00580 33 O -0.01945 0.03710 0.45265 34 O -0.02810 0.01338 -0.07129 35 O 0.02826 0.00286 -0.06068 36 O 0.00896 0.00116 -0.00081 37 O 0.00563 -0.00085 0.02350 38 O 0.00060 0.00133 0.01397 39 O 0.00215 -0.01335 -0.00271 40 O 0.01653 -0.00354 -0.01263 41 O 0.01455 0.03118 0.04158 42 O -0.00487 0.02013 0.02171 43 O -0.00058 0.00013 1.52254 44 O -0.00061 0.00093 1.51821 45 O -0.00065 -0.00097 1.51862 46 Ru 0.00190 -0.00012 1.64279 47 Ru 0.00365 0.00527 -2.45731 48 Ru -0.01593 -0.00072 0.14276 49 Ru -0.02815 0.04522 -0.29217 50 Ru -0.00101 0.00039 0.01031 51 Ru 0.00031 0.00491 -0.01002 52 Ru 0.00251 -0.01215 0.02088 53 Ru -0.00007 0.00382 1.63822 54 Ru 0.00017 -0.00014 -2.45571 55 Ru 0.01522 -0.00942 0.09636 56 Ru -0.01481 0.00242 -0.23636 57 Ru 0.00297 -0.00364 -0.00225 58 Ru 0.00200 0.00361 -0.01622 59 Ru 0.03109 -0.00139 0.01665 60 Ru -0.00017 -0.00374 1.63809 61 Ru 0.00365 -0.00527 -2.45718 62 Ru 0.01326 0.00917 0.09790 63 Ru -0.02794 -0.04813 -0.28786 64 Ru 0.00497 0.00140 -0.01507 65 Ru -0.00324 -0.00916 -0.01357 66 Ru -0.00630 0.01190 0.00666 67 Ni 0.03956 -0.01731 -0.00518 68 Ni 0.03185 0.01859 0.00315 69 O -0.01775 -0.00690 0.01002 70 Ni -0.02075 -0.00094 0.02365 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201343 -0.000566 20.153934 ( 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 0.061957 0.001649 23.392883 ( 0.0000, 0.0000, 0.0000) 9 O 3.219291 0.000116 22.609994 ( 0.0000, 0.0000, 0.0000) 10 O 1.243521 1.566536 21.421889 ( 0.0000, 0.0000, 0.0000) 11 O 5.163690 1.559404 21.434332 ( 0.0000, 0.0000, 0.0000) 12 O 0.127932 -0.001702 25.969740 ( 0.0000, 0.0000, 0.0000) 13 O 4.564073 1.500175 24.834836 ( 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 3.203870 3.105096 20.145256 ( 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 -0.024337 3.168655 23.420261 ( 0.0000, 0.0000, 0.0000) 23 O 3.168912 3.111425 22.612207 ( 0.0000, 0.0000, 0.0000) 24 O 1.252138 4.662870 21.393340 ( 0.0000, 0.0000, 0.0000) 25 O 5.154524 4.662934 21.416101 ( 0.0000, 0.0000, 0.0000) 26 O 0.155932 3.188793 25.807111 ( 0.0000, 0.0000, 0.0000) 27 O 4.190849 4.660593 24.824119 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203579 6.221289 20.145311 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.022186 6.155544 23.422927 ( 0.0000, 0.0000, 0.0000) 37 O 3.168588 6.213570 22.611506 ( 0.0000, 0.0000, 0.0000) 38 O 1.243375 7.758697 21.422804 ( 0.0000, 0.0000, 0.0000) 39 O 5.163907 7.765725 21.435856 ( 0.0000, 0.0000, 0.0000) 40 O 0.149387 6.140102 25.812633 ( 0.0000, 0.0000, 0.0000) 41 O 4.560597 7.827217 24.823541 ( 0.0000, 0.0000, 0.0000) 42 O 2.028013 7.807465 24.763555 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010060 -0.000403 21.427883 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204796 1.552393 21.418397 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.093641 1.504984 24.737516 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008368 3.119027 21.437269 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203315 4.662684 21.407957 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.316413 4.664407 24.770904 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008752 6.206137 21.439213 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204735 7.773545 21.418712 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.091364 7.825421 24.743386 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.283639 6.369716 24.500741 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.287229 2.950858 24.498994 ( 0.0000, 0.0000, 2.8000) 69 O 2.031271 1.516743 24.765746 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294920 -0.000851 24.598341 ( 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 08:10:15 -3.47 +inf -502.365024 2 1 +4.2028 iter: 2 08:11:10 -3.16 -2.95 -504.346190 2 1 +4.0563 iter: 3 08:12:06 -3.08 -1.97 -502.301259 3 1 +4.1056 iter: 4 08:13:01 -3.76 -3.44 -502.341777 3 1 +4.2099 iter: 5 08:13:57 -4.06 -3.72 -502.349869 3 1 +4.2438 iter: 6 08:14:52 -4.48 -3.64 -502.352555 2 1 +4.2726 iter: 7 08:15:48 -5.00 -3.88 -502.352913 3 1 +4.2692 iter: 8 08:16:43 -5.57 -4.00 -502.352795 2 1 +4.2720 iter: 9 08:17:39 -5.99 -4.06 -502.353450 2 1 +4.2781 iter: 10 08:18:34 -6.27 -4.20 -502.353361 2 1 +4.2778 iter: 11 08:19:29 -6.54 -4.30 -502.352622 2 1 +4.2707 iter: 12 08:20:25 -6.58 -4.13 -502.353284 2 1 +4.2768 iter: 13 08:21:20 -6.82 -4.58 -502.353165 2 1 +4.2738 iter: 14 08:22:15 -7.03 -4.42 -502.353041 2 1 +4.2747 iter: 15 08:23:11 -7.50 -4.55 -502.353079 2 1 +4.2745 Converged after 15 iterations. Dipole moment: (-71.964201, -43.160477, -0.136057) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.273932) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003450) 1 O ( 0.000000, 0.000000, 0.025617) 2 O ( 0.000000, 0.000000, -0.010363) 3 O ( 0.000000, 0.000000, -0.010704) 4 O ( 0.000000, 0.000000, -0.007382) 5 O ( 0.000000, 0.000000, 0.003905) 6 O ( 0.000000, 0.000000, -0.001101) 7 O ( 0.000000, 0.000000, -0.001467) 8 O ( 0.000000, 0.000000, -0.016042) 9 O ( 0.000000, 0.000000, 0.070027) 10 O ( 0.000000, 0.000000, 0.000320) 11 O ( 0.000000, 0.000000, -0.001514) 12 O ( 0.000000, 0.000000, -0.056624) 13 O ( 0.000000, 0.000000, 0.068048) 14 O ( 0.000000, 0.000000, -0.002462) 15 O ( 0.000000, 0.000000, 0.025164) 16 O ( 0.000000, 0.000000, -0.010204) 17 O ( 0.000000, 0.000000, -0.010341) 18 O ( 0.000000, 0.000000, -0.001368) 19 O ( 0.000000, 0.000000, -0.000038) 20 O ( 0.000000, 0.000000, -0.001418) 21 O ( 0.000000, 0.000000, -0.001722) 22 O ( 0.000000, 0.000000, -0.004778) 23 O ( 0.000000, 0.000000, 0.061197) 24 O ( 0.000000, 0.000000, -0.002231) 25 O ( 0.000000, 0.000000, 0.000814) 26 O ( 0.000000, 0.000000, -0.020910) 27 O ( 0.000000, 0.000000, 0.009495) 28 O ( 0.000000, 0.000000, -0.002426) 29 O ( 0.000000, 0.000000, 0.025155) 30 O ( 0.000000, 0.000000, -0.010337) 31 O ( 0.000000, 0.000000, -0.010682) 32 O ( 0.000000, 0.000000, -0.001396) 33 O ( 0.000000, 0.000000, -0.000013) 34 O ( 0.000000, 0.000000, -0.001110) 35 O ( 0.000000, 0.000000, -0.001466) 36 O ( 0.000000, 0.000000, -0.004486) 37 O ( 0.000000, 0.000000, 0.062516) 38 O ( 0.000000, 0.000000, 0.000292) 39 O ( 0.000000, 0.000000, -0.001497) 40 O ( 0.000000, 0.000000, -0.022904) 41 O ( 0.000000, 0.000000, 0.070542) 42 O ( 0.000000, 0.000000, 0.034119) 43 O ( 0.000000, 0.000000, 0.139456) 44 O ( 0.000000, 0.000000, 0.138787) 45 O ( 0.000000, 0.000000, 0.138728) 46 Ru ( 0.000000, 0.000000, -0.162422) 47 Ru ( 0.000000, 0.000000, 0.575083) 48 Ru ( 0.000000, 0.000000, -0.064566) 49 Ru ( 0.000000, 0.000000, 0.012292) 50 Ru ( 0.000000, 0.000000, 0.088799) 51 Ru ( 0.000000, 0.000000, 0.007510) 52 Ru ( 0.000000, 0.000000, -0.442872) 53 Ru ( 0.000000, 0.000000, -0.156201) 54 Ru ( 0.000000, 0.000000, 0.578960) 55 Ru ( 0.000000, 0.000000, -0.090643) 56 Ru ( 0.000000, 0.000000, 0.031393) 57 Ru ( 0.000000, 0.000000, 0.027109) 58 Ru ( 0.000000, 0.000000, 0.007196) 59 Ru ( 0.000000, 0.000000, -0.305048) 60 Ru ( 0.000000, 0.000000, -0.155696) 61 Ru ( 0.000000, 0.000000, 0.574724) 62 Ru ( 0.000000, 0.000000, -0.090749) 63 Ru ( 0.000000, 0.000000, 0.013163) 64 Ru ( 0.000000, 0.000000, 0.023983) 65 Ru ( 0.000000, 0.000000, 0.011740) 66 Ru ( 0.000000, 0.000000, -0.436605) 67 Ni ( 0.000000, 0.000000, 1.147049) 68 Ni ( 0.000000, 0.000000, 1.131874) 69 O ( 0.000000, 0.000000, 0.030674) 70 Ni ( 0.000000, 0.000000, 0.939462) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +396.820666 Potential: -541.323388 External: +0.000000 XC: -379.714657 Entropy (-ST): -1.661332 Local: +22.694966 -------------------------- Free energy: -503.183745 Extrapolated: -502.353079 Dipole-layer corrected work functions: 5.647626, 6.060410 eV Spin contamination: 2.451103 electrons Fermi level: -5.85402 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.07621 0.30073 -5.80004 0.12274 0 332 -6.00644 0.27372 -5.78134 0.10864 0 333 -5.97581 0.25723 -5.73626 0.07850 0 334 -5.96905 0.25319 -5.72618 0.07261 1 331 -6.01843 0.27937 -5.82692 0.14422 1 332 -5.99717 0.26905 -5.81104 0.13139 1 333 -5.95903 0.24693 -5.75089 0.08761 1 334 -5.88018 0.18834 -5.72640 0.07273 No gap Forces in eV/Ang: 0 O 0.00546 -0.00042 -0.33725 1 O 0.00445 -0.00013 0.39129 2 O -0.46862 -0.00157 -0.67008 3 O 0.46529 0.00055 -0.66712 4 O 0.00216 0.00435 0.01761 5 O -0.01031 -0.00315 0.55174 6 O -0.02826 -0.01360 -0.07101 7 O 0.02815 -0.00332 -0.06093 8 O -0.00569 0.00503 0.01437 9 O 0.02740 -0.00167 -0.00265 10 O 0.00603 -0.00781 0.01205 11 O -0.00006 0.00455 0.00785 12 O 0.00168 0.00456 0.00381 13 O 0.01565 -0.01924 0.02822 14 O 0.00377 0.00407 -0.32490 15 O -0.00069 -0.00076 0.36951 16 O -0.47254 -0.00006 -0.66998 17 O 0.47525 -0.00010 -0.66891 18 O -0.00015 -0.01129 0.00422 19 O -0.01701 -0.03330 0.44922 20 O -0.03030 -0.00019 -0.07938 21 O 0.02580 -0.00013 -0.06213 22 O 0.01201 -0.00586 0.01082 23 O 0.00707 0.00649 0.02165 24 O 0.00084 -0.00569 0.00992 25 O 0.00440 -0.00255 0.00934 26 O -0.00401 0.02054 0.01393 27 O 0.00609 0.00792 0.00820 28 O 0.00399 -0.00371 -0.32454 29 O -0.00056 0.00124 0.36966 30 O -0.46868 0.00157 -0.66998 31 O 0.46528 -0.00044 -0.66710 32 O 0.00088 0.00470 0.00912 33 O -0.01724 0.03496 0.45946 34 O -0.02802 0.01358 -0.07213 35 O 0.02787 0.00312 -0.06218 36 O 0.00310 0.01020 -0.00350 37 O 0.00931 -0.00318 0.02677 38 O 0.00635 0.01267 0.01294 39 O 0.00341 -0.00238 0.00275 40 O -0.00163 -0.02013 -0.00738 41 O 0.01871 0.01595 0.02495 42 O 0.00734 0.01199 0.00871 43 O -0.00049 0.00012 1.52044 44 O -0.00062 0.00091 1.51613 45 O -0.00064 -0.00092 1.51647 46 Ru 0.00193 -0.00011 1.64310 47 Ru 0.00344 0.00522 -2.46112 48 Ru -0.01806 -0.00084 0.14387 49 Ru -0.02857 0.04649 -0.29004 50 Ru -0.00546 -0.00053 0.00472 51 Ru -0.00868 0.00794 -0.03909 52 Ru 0.01125 -0.00707 0.01681 53 Ru 0.00001 0.00373 1.63861 54 Ru 0.00001 -0.00015 -2.45917 55 Ru 0.01313 -0.01026 0.09229 56 Ru -0.01463 0.00287 -0.23248 57 Ru 0.00278 -0.00029 -0.01878 58 Ru -0.00354 0.00516 -0.01465 59 Ru 0.06146 0.00125 0.04191 60 Ru -0.00008 -0.00366 1.63853 61 Ru 0.00346 -0.00521 -2.46086 62 Ru 0.01205 0.01007 0.09402 63 Ru -0.02839 -0.04949 -0.28598 64 Ru 0.00327 -0.00020 -0.03277 65 Ru -0.00612 -0.01350 -0.03256 66 Ru 0.00897 0.00623 0.00748 67 Ni 0.01498 0.00638 -0.00813 68 Ni 0.00736 0.01096 -0.00165 69 O -0.00485 -0.00699 0.00573 70 Ni -0.02289 -0.00031 0.02429 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201087 -0.000572 20.154268 ( 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 0.061772 0.001594 23.393364 ( 0.0000, 0.0000, 0.0000) 9 O 3.221265 0.000163 22.610130 ( 0.0000, 0.0000, 0.0000) 10 O 1.243759 1.566685 21.422716 ( 0.0000, 0.0000, 0.0000) 11 O 5.163846 1.559613 21.434208 ( 0.0000, 0.0000, 0.0000) 12 O 0.128807 -0.001794 25.973380 ( 0.0000, 0.0000, 0.0000) 13 O 4.564526 1.499660 24.837662 ( 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 3.203420 3.104922 20.145197 ( 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 -0.024841 3.168543 23.421245 ( 0.0000, 0.0000, 0.0000) 23 O 3.169075 3.111579 22.612780 ( 0.0000, 0.0000, 0.0000) 24 O 1.252039 4.662805 21.394477 ( 0.0000, 0.0000, 0.0000) 25 O 5.154724 4.663031 21.416483 ( 0.0000, 0.0000, 0.0000) 26 O 0.155170 3.188579 25.807843 ( 0.0000, 0.0000, 0.0000) 27 O 4.191874 4.661112 24.824952 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203283 6.221387 20.145380 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.022452 6.155696 23.423339 ( 0.0000, 0.0000, 0.0000) 37 O 3.168843 6.213391 22.612333 ( 0.0000, 0.0000, 0.0000) 38 O 1.243652 7.758449 21.423751 ( 0.0000, 0.0000, 0.0000) 39 O 5.164096 7.765242 21.435870 ( 0.0000, 0.0000, 0.0000) 40 O 0.150836 6.140191 25.811773 ( 0.0000, 0.0000, 0.0000) 41 O 4.561434 7.828329 24.826546 ( 0.0000, 0.0000, 0.0000) 42 O 2.028253 7.808074 24.763943 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010309 -0.000472 21.428048 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205038 1.552521 21.418792 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.093832 1.503584 24.739311 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008508 3.118863 21.437788 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203370 4.662738 21.407802 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.315234 4.664293 24.770973 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008949 6.206208 21.439557 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204894 7.773291 21.419031 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.091773 7.826734 24.744562 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.285760 6.369819 24.500999 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.288977 2.951167 24.499323 ( 0.0000, 0.0000, 2.8000) 69 O 2.030925 1.516746 24.765961 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294612 -0.000604 24.599012 ( 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 08:25:19 -3.61 +inf -502.551469 2 1 +4.3225 iter: 2 08:26:14 -2.30 -2.48 -522.564592 3 1 +2.3079 iter: 3 08:27:09 -2.33 -1.48 -502.183858 3 1 +3.9915 iter: 4 08:28:05 -2.89 -3.16 -502.381599 3 1 +4.3855 iter: 5 08:29:00 -3.35 -2.88 -502.363313 3 1 +4.3496 iter: 6 08:29:56 -3.89 -3.18 -502.352046 2 1 +4.2778 iter: 7 08:30:51 -4.39 -3.33 -502.354565 3 1 +4.2392 iter: 8 08:31:46 -4.67 -3.22 -502.354281 3 1 +4.2876 iter: 9 08:32:42 -5.22 -3.90 -502.353738 2 1 +4.2836 iter: 10 08:33:37 -5.64 -3.99 -502.352980 2 1 +4.2644 iter: 11 08:34:32 -5.97 -3.62 -502.353365 2 1 +4.2706 iter: 12 08:35:28 -6.35 -4.10 -502.353852 2 1 +4.2794 iter: 13 08:36:23 -6.51 -4.28 -502.354219 2 1 +4.2818 iter: 14 08:37:19 -6.49 -4.19 -502.354317 2 1 +4.2817 iter: 15 08:38:14 -6.96 -4.11 -502.354091 2 1 +4.2809 iter: 16 08:39:10 -7.22 -4.37 -502.354230 2 1 +4.2822 iter: 17 08:40:05 -7.00 -4.30 -502.353341 2 1 +4.2734 iter: 18 08:41:01 -7.10 -4.23 -502.353792 2 1 +4.2777 iter: 19 08:41:56 -7.63 -4.43 -502.353885 2 1 +4.2781 Converged after 19 iterations. Dipole moment: (-71.991518, -43.156282, -0.136928) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.277880) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003384) 1 O ( 0.000000, 0.000000, 0.025512) 2 O ( 0.000000, 0.000000, -0.010303) 3 O ( 0.000000, 0.000000, -0.010639) 4 O ( 0.000000, 0.000000, -0.007310) 5 O ( 0.000000, 0.000000, 0.003926) 6 O ( 0.000000, 0.000000, -0.001099) 7 O ( 0.000000, 0.000000, -0.001465) 8 O ( 0.000000, 0.000000, -0.016021) 9 O ( 0.000000, 0.000000, 0.069657) 10 O ( 0.000000, 0.000000, 0.000317) 11 O ( 0.000000, 0.000000, -0.001509) 12 O ( 0.000000, 0.000000, -0.057153) 13 O ( 0.000000, 0.000000, 0.068061) 14 O ( 0.000000, 0.000000, -0.002401) 15 O ( 0.000000, 0.000000, 0.025072) 16 O ( 0.000000, 0.000000, -0.010145) 17 O ( 0.000000, 0.000000, -0.010278) 18 O ( 0.000000, 0.000000, -0.001303) 19 O ( 0.000000, 0.000000, -0.000037) 20 O ( 0.000000, 0.000000, -0.001425) 21 O ( 0.000000, 0.000000, -0.001723) 22 O ( 0.000000, 0.000000, -0.004734) 23 O ( 0.000000, 0.000000, 0.061229) 24 O ( 0.000000, 0.000000, -0.002215) 25 O ( 0.000000, 0.000000, 0.000726) 26 O ( 0.000000, 0.000000, -0.019925) 27 O ( 0.000000, 0.000000, 0.010119) 28 O ( 0.000000, 0.000000, -0.002372) 29 O ( 0.000000, 0.000000, 0.025062) 30 O ( 0.000000, 0.000000, -0.010279) 31 O ( 0.000000, 0.000000, -0.010619) 32 O ( 0.000000, 0.000000, -0.001319) 33 O ( 0.000000, 0.000000, -0.000020) 34 O ( 0.000000, 0.000000, -0.001109) 35 O ( 0.000000, 0.000000, -0.001467) 36 O ( 0.000000, 0.000000, -0.004430) 37 O ( 0.000000, 0.000000, 0.062486) 38 O ( 0.000000, 0.000000, 0.000288) 39 O ( 0.000000, 0.000000, -0.001501) 40 O ( 0.000000, 0.000000, -0.021598) 41 O ( 0.000000, 0.000000, 0.070374) 42 O ( 0.000000, 0.000000, 0.033804) 43 O ( 0.000000, 0.000000, 0.139027) 44 O ( 0.000000, 0.000000, 0.138355) 45 O ( 0.000000, 0.000000, 0.138293) 46 Ru ( 0.000000, 0.000000, -0.161915) 47 Ru ( 0.000000, 0.000000, 0.573945) 48 Ru ( 0.000000, 0.000000, -0.064278) 49 Ru ( 0.000000, 0.000000, 0.012394) 50 Ru ( 0.000000, 0.000000, 0.088673) 51 Ru ( 0.000000, 0.000000, 0.007279) 52 Ru ( 0.000000, 0.000000, -0.440913) 53 Ru ( 0.000000, 0.000000, -0.155682) 54 Ru ( 0.000000, 0.000000, 0.577892) 55 Ru ( 0.000000, 0.000000, -0.090409) 56 Ru ( 0.000000, 0.000000, 0.031695) 57 Ru ( 0.000000, 0.000000, 0.025811) 58 Ru ( 0.000000, 0.000000, 0.007807) 59 Ru ( 0.000000, 0.000000, -0.296933) 60 Ru ( 0.000000, 0.000000, -0.155188) 61 Ru ( 0.000000, 0.000000, 0.573587) 62 Ru ( 0.000000, 0.000000, -0.090520) 63 Ru ( 0.000000, 0.000000, 0.013186) 64 Ru ( 0.000000, 0.000000, 0.022952) 65 Ru ( 0.000000, 0.000000, 0.011452) 66 Ru ( 0.000000, 0.000000, -0.434915) 67 Ni ( 0.000000, 0.000000, 1.145148) 68 Ni ( 0.000000, 0.000000, 1.131299) 69 O ( 0.000000, 0.000000, 0.030585) 70 Ni ( 0.000000, 0.000000, 0.936782) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +396.540339 Potential: -541.101705 External: +0.000000 XC: -379.660985 Entropy (-ST): -1.660841 Local: +22.698887 -------------------------- Free energy: -503.184306 Extrapolated: -502.353885 Dipole-layer corrected work functions: 5.647410, 6.062837 eV Spin contamination: 2.434995 electrons Fermi level: -5.85512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.07774 0.30086 -5.80088 0.12254 0 332 -6.00756 0.27372 -5.78231 0.10853 0 333 -5.97754 0.25760 -5.73777 0.07874 0 334 -5.97032 0.25329 -5.72743 0.07269 1 331 -6.01986 0.27951 -5.82763 0.14390 1 332 -5.99856 0.26920 -5.81205 0.13132 1 333 -5.96005 0.24688 -5.75218 0.08773 1 334 -5.88152 0.18854 -5.72754 0.07275 No gap Forces in eV/Ang: 0 O 0.00543 -0.00031 -0.33687 1 O 0.00469 -0.00009 0.39097 2 O -0.46964 -0.00161 -0.67013 3 O 0.46634 0.00050 -0.66713 4 O 0.00504 0.00294 0.01510 5 O -0.00858 -0.00338 0.55685 6 O -0.02825 -0.01395 -0.06997 7 O 0.02799 -0.00357 -0.06037 8 O -0.00260 0.00524 0.01192 9 O 0.02133 -0.00075 -0.00923 10 O 0.00435 -0.00801 0.00872 11 O 0.00012 0.00405 0.00714 12 O 0.01343 0.00514 0.00345 13 O 0.00394 -0.00936 0.02836 14 O 0.00390 0.00385 -0.32392 15 O -0.00043 -0.00085 0.36864 16 O -0.47351 -0.00005 -0.67005 17 O 0.47626 -0.00008 -0.66897 18 O 0.00193 -0.00708 0.00722 19 O -0.01523 -0.03309 0.45240 20 O -0.03043 -0.00009 -0.07776 21 O 0.02548 -0.00011 -0.06064 22 O 0.01302 -0.00436 0.00720 23 O 0.00927 0.00539 0.01285 24 O 0.00494 -0.00557 0.00965 25 O 0.00221 -0.00290 0.00466 26 O -0.00258 0.01242 0.01915 27 O 0.01576 0.00652 0.01046 28 O 0.00406 -0.00379 -0.32363 29 O -0.00042 0.00127 0.36893 30 O -0.46967 0.00161 -0.67004 31 O 0.46629 -0.00042 -0.66711 32 O 0.00160 0.00222 0.00994 33 O -0.01529 0.03411 0.46103 34 O -0.02807 0.01376 -0.07076 35 O 0.02784 0.00330 -0.06116 36 O 0.00325 0.00842 -0.00825 37 O 0.01065 -0.00344 0.01336 38 O 0.00510 0.01318 0.00764 39 O 0.00242 -0.00066 -0.00003 40 O -0.00570 -0.01424 0.00591 41 O 0.01377 0.00108 0.02495 42 O 0.01235 0.00718 0.00884 43 O -0.00045 0.00008 1.52313 44 O -0.00061 0.00084 1.51871 45 O -0.00062 -0.00081 1.51902 46 Ru 0.00196 -0.00008 1.64467 47 Ru 0.00335 0.00511 -2.46024 48 Ru -0.01922 -0.00116 0.15117 49 Ru -0.02883 0.04721 -0.28767 50 Ru -0.00711 0.00071 0.00540 51 Ru -0.00862 0.00673 -0.03397 52 Ru 0.01428 0.00215 0.02249 53 Ru 0.00005 0.00352 1.64012 54 Ru -0.00011 -0.00016 -2.45829 55 Ru 0.01168 -0.01041 0.09592 56 Ru -0.01418 0.00295 -0.23083 57 Ru 0.00241 0.00142 -0.01172 58 Ru -0.00416 0.00358 -0.00520 59 Ru 0.04894 0.00198 0.03344 60 Ru -0.00003 -0.00348 1.64005 61 Ru 0.00338 -0.00507 -2.45996 62 Ru 0.01140 0.01052 0.09832 63 Ru -0.02880 -0.05003 -0.28441 64 Ru 0.00095 -0.00158 -0.02184 65 Ru -0.00351 -0.01068 -0.02795 66 Ru 0.01952 -0.00134 0.01281 67 Ni 0.00602 0.01820 0.00209 68 Ni 0.00080 0.00119 0.00576 69 O 0.00528 -0.00755 0.00791 70 Ni -0.01737 0.00160 0.03089 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199747 -0.000615 20.155862 ( 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 0.061101 0.001568 23.397118 ( 0.0000, 0.0000, 0.0000) 9 O 3.235057 0.000757 22.610978 ( 0.0000, 0.0000, 0.0000) 10 O 1.245488 1.567756 21.428408 ( 0.0000, 0.0000, 0.0000) 11 O 5.165068 1.561004 21.433496 ( 0.0000, 0.0000, 0.0000) 12 O 0.136820 -0.002199 26.000462 ( 0.0000, 0.0000, 0.0000) 13 O 4.566708 1.496608 24.858276 ( 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 3.200719 3.103789 20.144400 ( 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 -0.029741 3.167761 23.428675 ( 0.0000, 0.0000, 0.0000) 23 O 3.170763 3.111863 22.615652 ( 0.0000, 0.0000, 0.0000) 24 O 1.251846 4.662202 21.401951 ( 0.0000, 0.0000, 0.0000) 25 O 5.155902 4.663720 21.418550 ( 0.0000, 0.0000, 0.0000) 26 O 0.149996 3.186222 25.812769 ( 0.0000, 0.0000, 0.0000) 27 O 4.197570 4.664559 24.831203 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201467 6.221976 20.145278 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.025527 6.156510 23.426573 ( 0.0000, 0.0000, 0.0000) 37 O 3.171013 6.212640 22.616224 ( 0.0000, 0.0000, 0.0000) 38 O 1.245695 7.756859 21.430071 ( 0.0000, 0.0000, 0.0000) 39 O 5.165483 7.761978 21.435862 ( 0.0000, 0.0000, 0.0000) 40 O 0.161375 6.140837 25.806990 ( 0.0000, 0.0000, 0.0000) 41 O 4.567425 7.834860 24.848519 ( 0.0000, 0.0000, 0.0000) 42 O 2.031223 7.813638 24.765887 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012054 -0.000851 21.429886 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206740 1.553089 21.420880 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.095971 1.493964 24.753763 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.009374 3.117923 21.442395 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203712 4.662904 21.406339 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.309240 4.663771 24.771510 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010101 6.206485 21.442959 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.206301 7.772035 21.420512 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.096434 7.835695 24.754053 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.299149 6.373131 24.504023 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.300051 2.950883 24.502689 ( 0.0000, 0.0000, 2.8000) 69 O 2.029746 1.515254 24.766884 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294452 0.001393 24.606739 ( 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 08:44:04 -2.03 +inf -502.403004 3 1 +4.1031 iter: 2 08:44:59 -2.54 -2.74 -505.972773 3 1 +4.0118 iter: 3 08:45:55 -2.64 -1.84 -502.385354 3 1 +3.9215 iter: 4 08:46:50 -3.29 -2.52 -502.367796 3 1 +4.0300 iter: 5 08:47:46 -3.81 -2.90 -502.361834 3 1 +4.2211 iter: 6 08:48:41 -4.27 -3.17 -502.358027 3 1 +4.2331 iter: 7 08:49:36 -4.68 -3.28 -502.356922 2 1 +4.2396 iter: 8 08:50:32 -4.95 -3.38 -502.362034 2 1 +4.2860 iter: 9 08:51:27 -5.38 -3.33 -502.357407 2 1 +4.2779 iter: 10 08:52:23 -5.38 -3.55 -502.355890 3 1 +4.2391 iter: 11 08:53:18 -5.23 -3.54 -502.356776 2 1 +4.2633 iter: 12 08:54:14 -5.18 -3.76 -502.358978 2 1 +4.2797 iter: 13 08:55:09 -5.47 -3.60 -502.356163 2 1 +4.2638 iter: 14 08:56:04 -5.97 -4.00 -502.356458 2 1 +4.2639 iter: 15 08:57:00 -6.29 -4.03 -502.357197 2 1 +4.2729 iter: 16 08:57:56 -6.66 -4.22 -502.356527 2 1 +4.2654 iter: 17 08:58:51 -6.80 -4.17 -502.356854 2 1 +4.2699 iter: 18 08:59:46 -6.81 -4.09 -502.357073 2 1 +4.2703 iter: 19 09:00:41 -6.87 -4.41 -502.357179 2 1 +4.2739 iter: 20 09:01:37 -6.81 -4.51 -502.357038 2 1 +4.2728 iter: 21 09:02:33 -7.00 -4.46 -502.357314 2 1 +4.2754 iter: 22 09:03:28 -7.39 -4.78 -502.357153 2 1 +4.2739 iter: 23 09:04:23 -7.88 -4.82 -502.357183 2 1 +4.2747 Converged after 23 iterations. Dipole moment: (-72.089255, -43.213898, -0.141245) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.271356) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003371) 1 O ( 0.000000, 0.000000, 0.025493) 2 O ( 0.000000, 0.000000, -0.010239) 3 O ( 0.000000, 0.000000, -0.010566) 4 O ( 0.000000, 0.000000, -0.007223) 5 O ( 0.000000, 0.000000, 0.004201) 6 O ( 0.000000, 0.000000, -0.001086) 7 O ( 0.000000, 0.000000, -0.001445) 8 O ( 0.000000, 0.000000, -0.016836) 9 O ( 0.000000, 0.000000, 0.068679) 10 O ( 0.000000, 0.000000, 0.000399) 11 O ( 0.000000, 0.000000, -0.001593) 12 O ( 0.000000, 0.000000, -0.063177) 13 O ( 0.000000, 0.000000, 0.067509) 14 O ( 0.000000, 0.000000, -0.002369) 15 O ( 0.000000, 0.000000, 0.025115) 16 O ( 0.000000, 0.000000, -0.010102) 17 O ( 0.000000, 0.000000, -0.010206) 18 O ( 0.000000, 0.000000, -0.001295) 19 O ( 0.000000, 0.000000, 0.000066) 20 O ( 0.000000, 0.000000, -0.001473) 21 O ( 0.000000, 0.000000, -0.001724) 22 O ( 0.000000, 0.000000, -0.004465) 23 O ( 0.000000, 0.000000, 0.061539) 24 O ( 0.000000, 0.000000, -0.002086) 25 O ( 0.000000, 0.000000, 0.000525) 26 O ( 0.000000, 0.000000, -0.016610) 27 O ( 0.000000, 0.000000, 0.010279) 28 O ( 0.000000, 0.000000, -0.002377) 29 O ( 0.000000, 0.000000, 0.025100) 30 O ( 0.000000, 0.000000, -0.010225) 31 O ( 0.000000, 0.000000, -0.010551) 32 O ( 0.000000, 0.000000, -0.001253) 33 O ( 0.000000, 0.000000, 0.000048) 34 O ( 0.000000, 0.000000, -0.001105) 35 O ( 0.000000, 0.000000, -0.001466) 36 O ( 0.000000, 0.000000, -0.004171) 37 O ( 0.000000, 0.000000, 0.062422) 38 O ( 0.000000, 0.000000, 0.000357) 39 O ( 0.000000, 0.000000, -0.001634) 40 O ( 0.000000, 0.000000, -0.016562) 41 O ( 0.000000, 0.000000, 0.068634) 42 O ( 0.000000, 0.000000, 0.030906) 43 O ( 0.000000, 0.000000, 0.139523) 44 O ( 0.000000, 0.000000, 0.138896) 45 O ( 0.000000, 0.000000, 0.138816) 46 Ru ( 0.000000, 0.000000, -0.160665) 47 Ru ( 0.000000, 0.000000, 0.573851) 48 Ru ( 0.000000, 0.000000, -0.063632) 49 Ru ( 0.000000, 0.000000, 0.012402) 50 Ru ( 0.000000, 0.000000, 0.090206) 51 Ru ( 0.000000, 0.000000, 0.004655) 52 Ru ( 0.000000, 0.000000, -0.448971) 53 Ru ( 0.000000, 0.000000, -0.154547) 54 Ru ( 0.000000, 0.000000, 0.578496) 55 Ru ( 0.000000, 0.000000, -0.089790) 56 Ru ( 0.000000, 0.000000, 0.031881) 57 Ru ( 0.000000, 0.000000, 0.025164) 58 Ru ( 0.000000, 0.000000, 0.007944) 59 Ru ( 0.000000, 0.000000, -0.281588) 60 Ru ( 0.000000, 0.000000, -0.154141) 61 Ru ( 0.000000, 0.000000, 0.573499) 62 Ru ( 0.000000, 0.000000, -0.090025) 63 Ru ( 0.000000, 0.000000, 0.012868) 64 Ru ( 0.000000, 0.000000, 0.023006) 65 Ru ( 0.000000, 0.000000, 0.009064) 66 Ru ( 0.000000, 0.000000, -0.443941) 67 Ni ( 0.000000, 0.000000, 1.144792) 68 Ni ( 0.000000, 0.000000, 1.138092) 69 O ( 0.000000, 0.000000, 0.029061) 70 Ni ( 0.000000, 0.000000, 0.927565) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +394.945736 Potential: -539.875328 External: +0.000000 XC: -379.338920 Entropy (-ST): -1.653918 Local: +22.738289 -------------------------- Free energy: -503.184142 Extrapolated: -502.357183 Dipole-layer corrected work functions: 5.648044, 6.076569 eV Spin contamination: 2.427359 electrons Fermi level: -5.86231 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.08804 0.30176 -5.80711 0.12180 0 332 -6.01412 0.27342 -5.78881 0.10804 0 333 -5.99047 0.26091 -5.74696 0.07995 0 334 -5.97523 0.25190 -5.73584 0.07339 1 331 -6.02898 0.28038 -5.83376 0.14304 1 332 -6.00711 0.26990 -5.81802 0.13035 1 333 -5.96748 0.24704 -5.76010 0.08821 1 334 -5.89063 0.19011 -5.73390 0.07228 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=331, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00563 0.00033 -0.33755 1 O 0.00584 0.00005 0.39457 2 O -0.46878 -0.00130 -0.67140 3 O 0.46563 0.00056 -0.66809 4 O 0.02538 -0.00027 0.00694 5 O 0.00228 -0.00607 0.58778 6 O -0.02878 -0.01532 -0.06962 7 O 0.02727 -0.00506 -0.06421 8 O 0.00046 0.01507 -0.01163 9 O -0.04571 -0.00760 0.01269 10 O -0.00364 -0.02352 -0.01809 11 O -0.00137 -0.00735 0.01325 12 O -0.00498 0.00189 -0.02587 13 O -0.01613 -0.05556 -0.02118 14 O 0.00400 0.00267 -0.32320 15 O 0.00113 -0.00048 0.36907 16 O -0.47260 -0.00004 -0.67120 17 O 0.47557 -0.00004 -0.67001 18 O 0.02200 0.00659 0.03018 19 O -0.00583 -0.02815 0.48341 20 O -0.03035 0.00013 -0.07679 21 O 0.02260 0.00007 -0.06282 22 O 0.02268 -0.03081 -0.03119 23 O 0.02935 0.02165 0.00456 24 O 0.01388 -0.00806 0.00512 25 O -0.00937 -0.01426 -0.01633 26 O 0.02808 0.00628 0.01940 27 O 0.04057 -0.01760 -0.00677 28 O 0.00361 -0.00459 -0.32395 29 O 0.00045 0.00066 0.37052 30 O -0.46867 0.00131 -0.67126 31 O 0.46541 -0.00060 -0.66800 32 O 0.01093 -0.00593 0.01877 33 O -0.00410 0.02563 0.48240 34 O -0.02829 0.01453 -0.07027 35 O 0.02712 0.00425 -0.06411 36 O 0.00811 0.02540 -0.02679 37 O 0.02461 -0.01515 -0.00388 38 O -0.00371 0.03434 -0.02959 39 O -0.00271 0.03261 -0.00670 40 O -0.02284 -0.01788 0.04859 41 O -0.02329 -0.02437 0.01676 42 O 0.05472 -0.02806 -0.00776 43 O -0.00027 -0.00007 1.52034 44 O -0.00066 0.00095 1.51573 45 O -0.00059 -0.00074 1.51579 46 Ru 0.00210 0.00004 1.64085 47 Ru 0.00277 0.00544 -2.46064 48 Ru -0.02469 -0.00112 0.16687 49 Ru -0.03110 0.05180 -0.27803 50 Ru -0.02268 0.00344 0.00381 51 Ru -0.01046 -0.00475 -0.04063 52 Ru 0.00659 0.02621 0.02075 53 Ru 0.00037 0.00319 1.63633 54 Ru -0.00081 -0.00035 -2.45898 55 Ru 0.00659 -0.01557 0.08767 56 Ru -0.01312 0.00283 -0.22191 57 Ru -0.00918 0.01565 -0.00039 58 Ru -0.00198 -0.00686 0.06286 59 Ru 0.02000 0.00388 0.03410 60 Ru 0.00039 -0.00325 1.63640 61 Ru 0.00288 -0.00510 -2.46001 62 Ru 0.00952 0.01529 0.09113 63 Ru -0.03143 -0.05234 -0.27918 64 Ru -0.01431 -0.00898 0.00053 65 Ru 0.00787 0.01157 -0.01195 66 Ru 0.04131 -0.02939 0.00908 67 Ni -0.05408 0.06994 0.00919 68 Ni -0.05443 -0.02247 0.00769 69 O 0.06053 0.01008 0.00936 70 Ni 0.01323 0.00326 0.02557 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O Ni Ru OO OOu O ORu Ni O O ORu O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200669 -0.000547 20.155376 ( 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 0.061378 0.001803 23.395286 ( 0.0000, 0.0000, 0.0000) 9 O 3.228036 0.000387 22.610647 ( 0.0000, 0.0000, 0.0000) 10 O 1.244659 1.566946 21.425494 ( 0.0000, 0.0000, 0.0000) 11 O 5.164436 1.560209 21.434088 ( 0.0000, 0.0000, 0.0000) 12 O 0.132941 -0.001920 25.986829 ( 0.0000, 0.0000, 0.0000) 13 O 4.565672 1.497510 24.847919 ( 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 3.202304 3.104272 20.145176 ( 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 -0.027131 3.167830 23.424732 ( 0.0000, 0.0000, 0.0000) 23 O 3.170320 3.111926 22.614490 ( 0.0000, 0.0000, 0.0000) 24 O 1.252011 4.662353 21.398369 ( 0.0000, 0.0000, 0.0000) 25 O 5.155276 4.663191 21.417472 ( 0.0000, 0.0000, 0.0000) 26 O 0.152631 3.187529 25.810514 ( 0.0000, 0.0000, 0.0000) 27 O 4.195036 4.662760 24.827719 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202512 6.221706 20.145736 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.024069 6.156400 23.424678 ( 0.0000, 0.0000, 0.0000) 37 O 3.170280 6.212900 22.614604 ( 0.0000, 0.0000, 0.0000) 38 O 1.244705 7.758090 21.426815 ( 0.0000, 0.0000, 0.0000) 39 O 5.164810 7.763975 21.435899 ( 0.0000, 0.0000, 0.0000) 40 O 0.155756 6.140161 25.809846 ( 0.0000, 0.0000, 0.0000) 41 O 4.564599 7.831461 24.837662 ( 0.0000, 0.0000, 0.0000) 42 O 2.030206 7.811033 24.764590 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010964 -0.000614 21.429056 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205722 1.552838 21.419353 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.095118 1.498797 24.746725 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.008866 3.118437 21.439824 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203467 4.662831 21.407645 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.311412 4.664070 24.771877 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009400 6.206319 21.440823 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.205595 7.772632 21.419593 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.094516 7.831098 24.749463 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.291838 6.371894 24.502738 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.293831 2.951157 24.501211 ( 0.0000, 0.0000, 2.8000) 69 O 2.030762 1.515855 24.766294 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.294587 0.000417 24.603565 ( 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 09:06:31 -2.60 +inf -503.014728 3 1 +4.2807 iter: 2 09:07:27 -1.72 -2.21 -562.279855 35 1 -0.1604 iter: 3 09:08:22 -1.87 -1.30 -502.185807 34 1 +3.3154 iter: 4 09:09:18 -2.43 -2.62 -502.415202 3 1 +4.3669 iter: 5 09:10:13 -3.06 -2.72 -502.366696 3 1 +4.3448 iter: 6 09:11:09 -3.66 -3.13 -502.355424 3 1 +4.2382 iter: 7 09:12:04 -4.15 -3.15 -502.358221 3 1 +4.2082 iter: 8 09:12:59 -4.38 -3.15 -502.356826 3 1 +4.2800 iter: 9 09:13:55 -4.96 -3.66 -502.355799 2 1 +4.2720 iter: 10 09:14:50 -5.27 -3.69 -502.355502 2 1 +4.2670 iter: 11 09:15:46 -5.37 -3.84 -502.356832 2 1 +4.2809 iter: 12 09:16:41 -5.52 -3.85 -502.359340 2 1 +4.2942 iter: 13 09:17:36 -5.94 -3.50 -502.356128 2 1 +4.2857 iter: 14 09:18:32 -5.98 -3.99 -502.354853 3 1 +4.2634 iter: 15 09:19:27 -5.99 -3.80 -502.356394 2 1 +4.2817 iter: 16 09:20:23 -6.17 -4.08 -502.356279 2 1 +4.2837 iter: 17 09:21:18 -6.65 -4.29 -502.356075 2 1 +4.2822 iter: 18 09:22:14 -7.01 -4.39 -502.355870 2 1 +4.2799 iter: 19 09:23:09 -7.29 -4.38 -502.356265 2 1 +4.2823 iter: 20 09:24:04 -7.28 -4.38 -502.356502 2 1 +4.2861 iter: 21 09:25:00 -7.19 -4.40 -502.356180 2 1 +4.2825 iter: 22 09:25:55 -7.27 -4.75 -502.356288 2 1 +4.2828 iter: 23 09:26:51 -7.46 -4.89 -502.356488 2 1 +4.2845 Converged after 23 iterations. Dipole moment: (-72.068965, -43.210672, -0.138783) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.280888) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003347) 1 O ( 0.000000, 0.000000, 0.025528) 2 O ( 0.000000, 0.000000, -0.010177) 3 O ( 0.000000, 0.000000, -0.010503) 4 O ( 0.000000, 0.000000, -0.007296) 5 O ( 0.000000, 0.000000, 0.004044) 6 O ( 0.000000, 0.000000, -0.001075) 7 O ( 0.000000, 0.000000, -0.001435) 8 O ( 0.000000, 0.000000, -0.016486) 9 O ( 0.000000, 0.000000, 0.068741) 10 O ( 0.000000, 0.000000, 0.000354) 11 O ( 0.000000, 0.000000, -0.001577) 12 O ( 0.000000, 0.000000, -0.060914) 13 O ( 0.000000, 0.000000, 0.067820) 14 O ( 0.000000, 0.000000, -0.002354) 15 O ( 0.000000, 0.000000, 0.025127) 16 O ( 0.000000, 0.000000, -0.010037) 17 O ( 0.000000, 0.000000, -0.010148) 18 O ( 0.000000, 0.000000, -0.001277) 19 O ( 0.000000, 0.000000, -0.000016) 20 O ( 0.000000, 0.000000, -0.001435) 21 O ( 0.000000, 0.000000, -0.001712) 22 O ( 0.000000, 0.000000, -0.004428) 23 O ( 0.000000, 0.000000, 0.061489) 24 O ( 0.000000, 0.000000, -0.002156) 25 O ( 0.000000, 0.000000, 0.000496) 26 O ( 0.000000, 0.000000, -0.016785) 27 O ( 0.000000, 0.000000, 0.010631) 28 O ( 0.000000, 0.000000, -0.002357) 29 O ( 0.000000, 0.000000, 0.025112) 30 O ( 0.000000, 0.000000, -0.010163) 31 O ( 0.000000, 0.000000, -0.010489) 32 O ( 0.000000, 0.000000, -0.001267) 33 O ( 0.000000, 0.000000, -0.000016) 34 O ( 0.000000, 0.000000, -0.001089) 35 O ( 0.000000, 0.000000, -0.001448) 36 O ( 0.000000, 0.000000, -0.004117) 37 O ( 0.000000, 0.000000, 0.062371) 38 O ( 0.000000, 0.000000, 0.000332) 39 O ( 0.000000, 0.000000, -0.001584) 40 O ( 0.000000, 0.000000, -0.017349) 41 O ( 0.000000, 0.000000, 0.069320) 42 O ( 0.000000, 0.000000, 0.032290) 43 O ( 0.000000, 0.000000, 0.139028) 44 O ( 0.000000, 0.000000, 0.138378) 45 O ( 0.000000, 0.000000, 0.138310) 46 Ru ( 0.000000, 0.000000, -0.159361) 47 Ru ( 0.000000, 0.000000, 0.571656) 48 Ru ( 0.000000, 0.000000, -0.063004) 49 Ru ( 0.000000, 0.000000, 0.012275) 50 Ru ( 0.000000, 0.000000, 0.089901) 51 Ru ( 0.000000, 0.000000, 0.004756) 52 Ru ( 0.000000, 0.000000, -0.446259) 53 Ru ( 0.000000, 0.000000, -0.153406) 54 Ru ( 0.000000, 0.000000, 0.576436) 55 Ru ( 0.000000, 0.000000, -0.089334) 56 Ru ( 0.000000, 0.000000, 0.031957) 57 Ru ( 0.000000, 0.000000, 0.023526) 58 Ru ( 0.000000, 0.000000, 0.008109) 59 Ru ( 0.000000, 0.000000, -0.275781) 60 Ru ( 0.000000, 0.000000, -0.153063) 61 Ru ( 0.000000, 0.000000, 0.571343) 62 Ru ( 0.000000, 0.000000, -0.089583) 63 Ru ( 0.000000, 0.000000, 0.012686) 64 Ru ( 0.000000, 0.000000, 0.021650) 65 Ru ( 0.000000, 0.000000, 0.008720) 66 Ru ( 0.000000, 0.000000, -0.441030) 67 Ni ( 0.000000, 0.000000, 1.145090) 68 Ni ( 0.000000, 0.000000, 1.137200) 69 O ( 0.000000, 0.000000, 0.029987) 70 Ni ( 0.000000, 0.000000, 0.926354) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +395.634675 Potential: -540.399426 External: +0.000000 XC: -379.480117 Entropy (-ST): -1.657915 Local: +22.717338 -------------------------- Free energy: -503.185446 Extrapolated: -502.356488 Dipole-layer corrected work functions: 5.647044, 6.068099 eV Spin contamination: 2.408660 electrons Fermi level: -5.85757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -6.08145 0.30123 -5.80281 0.12214 0 332 -6.00930 0.27338 -5.78421 0.10814 0 333 -5.98241 0.25901 -5.74153 0.07953 0 334 -5.97196 0.25280 -5.73069 0.07316 1 331 -6.02335 0.27998 -5.82890 0.14293 1 332 -6.00172 0.26956 -5.81386 0.13081 1 333 -5.96227 0.24673 -5.75542 0.08825 1 334 -5.88479 0.18921 -5.73037 0.07297 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=331, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00558 0.00010 -0.33741 1 O 0.00501 0.00003 0.39326 2 O -0.46809 -0.00141 -0.67080 3 O 0.46489 0.00061 -0.66763 4 O 0.00968 0.00021 0.00004 5 O -0.00269 -0.00462 0.57205 6 O -0.02839 -0.01456 -0.06930 7 O 0.02743 -0.00467 -0.06108 8 O -0.00114 0.00597 0.00904 9 O -0.00159 -0.00208 -0.01833 10 O -0.00285 -0.00885 -0.00387 11 O -0.00205 0.00237 0.00655 12 O 0.02872 0.00223 0.01019 13 O -0.01454 -0.01425 0.01513 14 O 0.00402 0.00272 -0.32405 15 O 0.00010 -0.00072 0.36974 16 O -0.47193 -0.00004 -0.67066 17 O 0.47483 -0.00006 -0.66952 18 O 0.00780 0.00361 0.00998 19 O -0.01047 -0.03001 0.46484 20 O -0.03038 -0.00009 -0.07603 21 O 0.02391 0.00008 -0.06012 22 O 0.02115 -0.00034 -0.00411 23 O 0.01745 0.00478 0.00571 24 O 0.01275 -0.00497 0.00703 25 O -0.00521 -0.00641 -0.00933 26 O 0.01381 0.00562 0.02185 27 O 0.02316 -0.00021 0.00258 28 O 0.00402 -0.00374 -0.32416 29 O -0.00015 0.00097 0.37072 30 O -0.46804 0.00140 -0.67073 31 O 0.46474 -0.00058 -0.66762 32 O 0.00279 -0.00439 0.00732 33 O -0.00906 0.02912 0.46892 34 O -0.02819 0.01418 -0.06973 35 O 0.02724 0.00401 -0.06109 36 O 0.01145 0.00362 -0.01466 37 O 0.01628 -0.00214 0.00248 38 O -0.00158 0.01428 -0.01016 39 O -0.00121 0.00739 -0.00444 40 O -0.00662 -0.00674 0.02594 41 O 0.00314 -0.02300 0.02544 42 O 0.02185 -0.00591 -0.00018 43 O -0.00039 -0.00001 1.52161 44 O -0.00067 0.00100 1.51708 45 O -0.00066 -0.00086 1.51725 46 Ru 0.00204 0.00003 1.64170 47 Ru 0.00314 0.00520 -2.45742 48 Ru -0.02179 -0.00123 0.15973 49 Ru -0.02955 0.04890 -0.28244 50 Ru -0.01102 0.00300 0.00679 51 Ru -0.00548 0.00052 -0.01523 52 Ru 0.00831 0.00920 0.01018 53 Ru 0.00016 0.00331 1.63702 54 Ru -0.00046 -0.00027 -2.45615 55 Ru 0.00979 -0.01212 0.09553 56 Ru -0.01340 0.00250 -0.22600 57 Ru -0.00176 0.00287 0.00054 58 Ru -0.00255 -0.00211 0.02535 59 Ru 0.01966 0.00073 0.01434 60 Ru 0.00013 -0.00337 1.63690 61 Ru 0.00320 -0.00500 -2.45714 62 Ru 0.01047 0.01206 0.09883 63 Ru -0.02946 -0.05029 -0.28120 64 Ru -0.00361 -0.00049 -0.00174 65 Ru 0.00161 0.00163 -0.00509 66 Ru 0.02069 -0.01121 0.00065 67 Ni -0.01152 0.03101 0.00385 68 Ni -0.01595 -0.00974 0.00680 69 O 0.02344 -0.00269 0.00853 70 Ni 0.00484 0.00071 0.02228 Writing to Ni-BDF2468-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 14.351 14.351 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 415.188 415.188 0.9% | Hamiltonian: 17.043 0.011 0.0% | Atomic: 0.015 0.014 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.016 0.016 0.0% | Communicate: 8.166 8.166 0.0% | Hartree integrate/restrict: 0.178 0.178 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.328 1.544 0.0% | Communicate bwd 0: 0.519 0.519 0.0% | Communicate bwd 1: 0.570 0.570 0.0% | Communicate fwd 0: 0.479 0.479 0.0% | Communicate fwd 1: 0.592 0.592 0.0% | fft: 0.291 0.291 0.0% | fft2: 0.333 0.333 0.0% | XC 3D grid: 4.313 4.313 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 50.175 4.104 0.0% | LCAO eigensolver: 22.689 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.971 6.971 0.0% | Orbital Layouts: 15.622 15.622 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 20.089 20.089 0.0% | Set positions (LCAO WFS): 3.293 2.633 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: 0.335 0.335 0.0% | mktci: 0.320 0.320 0.0% | Redistribute: 0.038 0.038 0.0% | SCF-cycle: 44216.620 122.273 0.3% | Davidson: 43353.856 7773.733 16.9% |------| Apply hamiltonian: 1083.344 1083.344 2.4% || Subspace diag: 6183.760 0.498 0.0% | calc_h_matrix: 2522.322 1637.584 3.6% || Apply hamiltonian: 884.738 884.738 1.9% || diagonalize: 371.934 371.934 0.8% | rotate_psi: 3289.007 3289.007 7.1% |--| calc. matrices: 17610.061 11983.127 26.0% |---------| Apply hamiltonian: 5626.934 5626.934 12.2% |----| diagonalize: 4154.339 4154.339 9.0% |---| rotate_psi: 6548.617 6548.617 14.2% |-----| Density: 101.494 0.027 0.0% | Atomic density matrices: 14.439 14.439 0.0% | Mix: 5.477 5.477 0.0% | Multipole moments: 0.733 0.733 0.0% | Pseudo density: 80.818 80.797 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 478.693 0.321 0.0% | Atomic: 0.423 0.416 0.0% | XC Correction: 0.007 0.007 0.0% | Calculate atomic Hamiltonians: 0.449 0.449 0.0% | Communicate: 227.831 227.831 0.5% | Hartree integrate/restrict: 5.182 5.182 0.0% | Poisson: 122.481 43.922 0.1% | Communicate bwd 0: 14.705 14.705 0.0% | Communicate bwd 1: 16.445 16.445 0.0% | Communicate fwd 0: 13.435 13.435 0.0% | Communicate fwd 1: 16.521 16.521 0.0% | fft: 7.897 7.897 0.0% | fft2: 9.556 9.556 0.0% | XC 3D grid: 121.559 121.559 0.3% | vbar: 0.448 0.448 0.0% | Orthonormalize: 160.304 0.033 0.0% | calc_s_matrix: 27.829 27.829 0.1% | inverse-cholesky: 73.997 73.997 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 58.440 58.440 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1349.807 1349.807 2.9% || ------------------------------------------------------------------- Total: 46063.223 100.0% Memory usage: 485.00 MiB Date: Tue Jun 14 09:27:09 2022