___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Mon Jun 13 21:05:26 2022 Arch: x86_64 Pid: 54815 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: 103.69 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 Ru O O O Ni Ru O O O O NiO Ru O O ORu 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 1.998374 4.682946 24.614540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204165 6.217448 20.182013 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 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 21:07:31 +0.44 +inf -632.781991 3 1 +0.6020 iter: 2 21:08:33 -0.23 -1.13 -635.807838 36 1 +1.3466 iter: 3 21:09:36 -0.43 -1.10 -692.219624 4 1 +0.0531 iter: 4 21:10:39 -0.41 -1.09 -577.501675 37 1 +3.4816 iter: 5 21:11:41 -0.44 -1.19 -617.494491 38 1 +0.0396 iter: 6 21:12:43 -0.82 -1.16 -517.513270 36 1 +0.7348 iter: 7 21:13:45 -1.40 -1.39 -541.905672 4 1 +0.0388 iter: 8 21:14:48 -1.84 -1.31 -511.924369 4 1 +1.0475 iter: 9 21:15:51 -2.01 -1.44 -504.591411 4 1 +1.6328 iter: 10 21:16:54 -1.63 -1.52 -534.362112 4 1 +7.9510 iter: 11 21:17:56 -1.39 -1.32 -506.598626 3 1 +1.4122 iter: 12 21:18:58 -1.82 -1.50 -508.749193 4 1 +1.5612 iter: 13 21:20:01 -1.80 -1.48 -507.067519 37 1 +1.7638 iter: 14 21:21:03 -1.96 -1.58 -506.578464 36 1 +2.1414 iter: 15 21:22:05 -1.97 -1.59 -503.148481 34 1 +2.3035 iter: 16 21:23:08 -1.74 -1.78 -509.585275 4 1 +4.9038 iter: 17 21:24:10 -1.90 -1.67 -501.999109 4 1 +2.4864 iter: 18 21:25:13 -2.46 -1.86 -500.220276 3 1 +2.9904 iter: 19 21:26:15 -2.63 -2.18 -500.436095 3 1 +3.2515 iter: 20 21:27:17 -2.91 -2.14 -500.356975 3 1 +3.5254 iter: 21 21:28:20 -2.94 -2.18 -500.162808 4 1 +3.1315 iter: 22 21:29:22 -3.00 -2.18 -500.810740 3 1 +3.2948 iter: 23 21:30:25 -3.42 -2.06 -500.872243 3 1 +3.3398 iter: 24 21:31:27 -3.28 -2.07 -500.236226 3 1 +3.0636 iter: 25 21:32:30 -3.18 -2.20 -500.934311 3 1 +3.2583 iter: 26 21:33:32 -3.50 -2.07 -500.883669 3 1 +3.3818 iter: 27 21:34:34 -3.58 -2.09 -500.243742 3 1 +3.4461 iter: 28 21:35:37 -3.29 -2.24 -501.210440 3 1 +3.4141 iter: 29 21:36:39 -2.99 -2.07 -499.965610 3 1 +3.4445 iter: 30 21:37:42 -3.34 -2.54 -500.411668 3 1 +3.5194 iter: 31 21:38:44 -3.40 -2.26 -500.098607 3 1 +3.7202 iter: 32 21:39:47 -3.50 -2.59 -500.002196 3 1 +3.7806 iter: 33 21:40:49 -3.85 -2.62 -500.056572 3 1 +3.8572 iter: 34 21:41:52 -3.91 -2.51 -500.010865 2 1 +3.7871 iter: 35 21:42:54 -3.93 -2.71 -500.031639 3 1 +3.8063 iter: 36 21:43:56 -4.19 -2.76 -500.008390 3 1 +3.8160 iter: 37 21:44:58 -4.29 -2.92 -499.991954 3 1 +3.8473 iter: 38 21:46:01 -4.45 -2.89 -500.007462 3 1 +3.8721 iter: 39 21:47:03 -4.33 -3.08 -500.119250 3 1 +3.7836 iter: 40 21:48:05 -4.53 -2.63 -500.065451 3 1 +3.8317 iter: 41 21:49:07 -4.45 -2.87 -500.033091 3 1 +3.8716 iter: 42 21:50:09 -4.79 -3.47 -500.056067 2 1 +3.8820 iter: 43 21:51:11 -4.98 -3.14 -500.057140 3 1 +3.8820 iter: 44 21:52:14 -5.09 -3.23 -500.052240 2 1 +3.8964 iter: 45 21:53:16 -5.23 -3.57 -500.049997 3 1 +3.8997 iter: 46 21:54:19 -5.44 -3.63 -500.054849 3 1 +3.9060 iter: 47 21:55:21 -5.54 -3.64 -500.057667 3 1 +3.8907 iter: 48 21:56:24 -5.44 -3.52 -500.059523 2 1 +3.9026 iter: 49 21:57:27 -5.30 -3.81 -500.063698 2 1 +3.9132 iter: 50 21:58:29 -5.38 -3.81 -500.069730 2 1 +3.9172 iter: 51 21:59:31 -5.30 -3.82 -500.077585 2 1 +3.9278 iter: 52 22:00:34 -5.15 -3.88 -500.084503 2 1 +3.9448 iter: 53 22:01:36 -5.08 -3.97 -500.091194 2 1 +3.9600 iter: 54 22:02:39 -5.18 -4.05 -500.096374 2 1 +3.9671 iter: 55 22:03:42 -5.38 -3.98 -500.096632 2 1 +3.9689 iter: 56 22:04:45 -5.64 -3.97 -500.100429 2 1 +3.9761 iter: 57 22:05:47 -5.95 -3.85 -500.098879 2 1 +3.9760 iter: 58 22:06:49 -6.07 -3.86 -500.102669 2 1 +3.9871 iter: 59 22:07:52 -5.68 -3.91 -500.107018 2 1 +3.9979 iter: 60 22:08:54 -5.74 -4.03 -500.106912 2 1 +4.0025 iter: 61 22:09:56 -5.58 -4.04 -500.113034 2 1 +4.0273 iter: 62 22:10:59 -5.64 -3.82 -500.112227 2 1 +4.0162 iter: 63 22:12:01 -6.10 -3.95 -500.114489 2 1 +4.0219 iter: 64 22:13:03 -5.87 -4.01 -500.119316 2 1 +4.0375 iter: 65 22:14:06 -5.31 -4.06 -500.128454 2 1 +4.0671 iter: 66 22:15:08 -5.02 -4.05 -500.139476 2 1 +4.1057 iter: 67 22:16:10 -5.03 -4.07 -500.143785 2 1 +4.1251 iter: 68 22:17:12 -5.31 -4.04 -500.138787 2 1 +4.1246 iter: 69 22:18:15 -5.22 -3.81 -500.128357 2 1 +4.0944 iter: 70 22:19:17 -5.69 -3.85 -500.133052 2 1 +4.0980 iter: 71 22:20:20 -5.01 -3.91 -500.146549 2 1 +4.1420 iter: 72 22:21:22 -4.91 -3.85 -500.157945 2 1 +4.1853 iter: 73 22:22:25 -5.13 -3.92 -500.155587 2 1 +4.1844 iter: 74 22:23:27 -5.53 -3.85 -500.157552 2 1 +4.1920 iter: 75 22:24:30 -5.59 -3.89 -500.162998 2 1 +4.2133 iter: 76 22:25:32 -5.34 -3.82 -500.169534 2 1 +4.2348 iter: 77 22:26:35 -5.56 -3.86 -500.167316 2 1 +4.2298 iter: 78 22:27:38 -5.58 -3.83 -500.173019 2 1 +4.2429 iter: 79 22:28:40 -5.85 -3.90 -500.171153 2 1 +4.2369 iter: 80 22:29:43 -4.92 -3.87 -500.187292 2 1 +4.2587 iter: 81 22:30:45 -4.99 -3.51 -500.188613 2 1 +4.2920 iter: 82 22:31:47 -5.15 -3.89 -500.184253 2 1 +4.2853 iter: 83 22:32:50 -5.06 -3.55 -500.176410 2 1 +4.2697 iter: 84 22:33:52 -5.43 -3.58 -500.181777 2 1 +4.2807 iter: 85 22:34:55 -5.09 -3.53 -500.190048 2 1 +4.2989 iter: 86 22:35:57 -4.92 -3.85 -500.196134 2 1 +4.3138 iter: 87 22:37:00 -4.94 -3.93 -500.199117 2 1 +4.3183 iter: 88 22:38:01 -4.94 -3.91 -500.204109 2 1 +4.3336 iter: 89 22:39:03 -4.97 -3.96 -500.201618 2 1 +4.3208 iter: 90 22:40:05 -4.79 -3.92 -500.207136 2 1 +4.3372 iter: 91 22:41:08 -5.13 -4.02 -500.209204 2 1 +4.3449 iter: 92 22:42:10 -5.07 -3.90 -500.211675 2 1 +4.3506 iter: 93 22:43:13 -5.38 -4.26 -500.212767 2 1 +4.3479 iter: 94 22:44:15 -5.55 -4.30 -500.213232 2 1 +4.3415 iter: 95 22:45:18 -5.80 -4.33 -500.214073 2 1 +4.3336 iter: 96 22:46:20 -6.18 -4.39 -500.214008 2 1 +4.3271 iter: 97 22:47:22 -6.57 -4.45 -500.213637 2 1 +4.3260 iter: 98 22:48:25 -6.65 -4.27 -500.213992 2 1 +4.3209 iter: 99 22:49:28 -6.52 -4.53 -500.213605 2 1 +4.3121 iter: 100 22:50:31 -6.08 -4.53 -500.213058 2 1 +4.2965 iter: 101 22:51:33 -6.22 -4.65 -500.212987 2 1 +4.2920 iter: 102 22:52:36 -6.40 -4.72 -500.212665 2 1 +4.2841 iter: 103 22:53:39 -6.73 -4.74 -500.212498 2 1 +4.2821 iter: 104 22:54:42 -6.80 -4.72 -500.212431 2 1 +4.2751 iter: 105 22:55:44 -6.81 -4.74 -500.212201 2 1 +4.2700 iter: 106 22:56:47 -6.51 -4.82 -500.211987 2 1 +4.2546 iter: 107 22:57:49 -6.74 -4.82 -500.212254 2 1 +4.2513 iter: 108 22:58:51 -6.73 -4.74 -500.212110 2 1 +4.2409 iter: 109 22:59:54 -6.71 -4.96 -500.212266 2 1 +4.2357 iter: 110 23:00:55 -7.05 -4.82 -500.212341 2 1 +4.2324 iter: 111 23:01:58 -7.38 -5.04 -500.212316 2 1 +4.2331 iter: 112 23:03:00 -7.65 -4.86 -500.212300 2 1 +4.2358 Converged after 112 iterations. Dipole moment: (-76.539074, -50.009413, 0.179013) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.252068) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001342) 1 O ( 0.000000, 0.000000, 0.023894) 2 O ( 0.000000, 0.000000, -0.004123) 3 O ( 0.000000, 0.000000, -0.004143) 4 O ( 0.000000, 0.000000, 0.001841) 5 O ( 0.000000, 0.000000, 0.000876) 6 O ( 0.000000, 0.000000, -0.001438) 7 O ( 0.000000, 0.000000, -0.001359) 8 O ( 0.000000, 0.000000, 0.002027) 9 O ( 0.000000, 0.000000, 0.116731) 10 O ( 0.000000, 0.000000, 0.001152) 11 O ( 0.000000, 0.000000, 0.002877) 12 O ( 0.000000, 0.000000, -0.113764) 13 O ( 0.000000, 0.000000, 0.015602) 14 O ( 0.000000, 0.000000, 0.001280) 15 O ( 0.000000, 0.000000, 0.023925) 16 O ( 0.000000, 0.000000, -0.003825) 17 O ( 0.000000, 0.000000, -0.003936) 18 O ( 0.000000, 0.000000, 0.001762) 19 O ( 0.000000, 0.000000, 0.000827) 20 O ( 0.000000, 0.000000, -0.001603) 21 O ( 0.000000, 0.000000, -0.001512) 22 O ( 0.000000, 0.000000, 0.002597) 23 O ( 0.000000, 0.000000, 0.117655) 24 O ( 0.000000, 0.000000, 0.004846) 25 O ( 0.000000, 0.000000, 0.002953) 26 O ( 0.000000, 0.000000, -0.113038) 27 O ( 0.000000, 0.000000, 0.001302) 28 O ( 0.000000, 0.000000, 0.007554) 29 O ( 0.000000, 0.000000, 0.000525) 30 O ( 0.000000, 0.000000, 0.023164) 31 O ( 0.000000, 0.000000, -0.003809) 32 O ( 0.000000, 0.000000, -0.003918) 33 O ( 0.000000, 0.000000, 0.002932) 34 O ( 0.000000, 0.000000, -0.001440) 35 O ( 0.000000, 0.000000, -0.001601) 36 O ( 0.000000, 0.000000, -0.001497) 37 O ( 0.000000, 0.000000, 0.010601) 38 O ( 0.000000, 0.000000, 0.117508) 39 O ( 0.000000, 0.000000, 0.004852) 40 O ( 0.000000, 0.000000, 0.002941) 41 O ( 0.000000, 0.000000, 0.002517) 42 O ( 0.000000, 0.000000, 0.009529) 43 O ( 0.000000, 0.000000, 0.131859) 44 O ( 0.000000, 0.000000, 0.131838) 45 O ( 0.000000, 0.000000, 0.131017) 46 Ru ( 0.000000, 0.000000, -0.062977) 47 Ru ( 0.000000, 0.000000, 0.539642) 48 Ru ( 0.000000, 0.000000, -0.093430) 49 Ru ( 0.000000, 0.000000, 0.003082) 50 Ru ( 0.000000, 0.000000, 0.132033) 51 Ru ( 0.000000, 0.000000, 0.100537) 52 Ru ( 0.000000, 0.000000, -0.636679) 53 Ru ( 0.000000, 0.000000, -0.063586) 54 Ru ( 0.000000, 0.000000, 0.538644) 55 Ru ( 0.000000, 0.000000, -0.093472) 56 Ru ( 0.000000, 0.000000, 0.008883) 57 Ru ( 0.000000, 0.000000, 0.131704) 58 Ru ( 0.000000, 0.000000, 0.155922) 59 Ru ( 0.000000, 0.000000, -0.521097) 60 Ru ( 0.000000, 0.000000, -0.060029) 61 Ru ( 0.000000, 0.000000, 0.538262) 62 Ru ( 0.000000, 0.000000, -0.099325) 63 Ru ( 0.000000, 0.000000, 0.008975) 64 Ru ( 0.000000, 0.000000, 0.050481) 65 Ru ( 0.000000, 0.000000, 0.152243) 66 Ru ( 0.000000, 0.000000, -0.526674) 67 Ni ( 0.000000, 0.000000, 1.075531) 68 Ni ( 0.000000, 0.000000, 1.036908) 69 O ( 0.000000, 0.000000, 0.028376) 70 Ni ( 0.000000, 0.000000, 1.063903) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +368.776052 Potential: -516.912615 External: +0.000000 XC: -373.984920 Entropy (-ST): -1.641221 Local: +22.729794 -------------------------- Free energy: -501.032911 Extrapolated: -500.212300 Dipole-layer corrected work functions: 5.647623, 5.104512 eV Spin contamination: 2.910447 electrons Fermi level: -5.37607 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.57922 0.29469 -5.35223 0.14690 0 332 -5.56580 0.28986 -5.31562 0.11777 0 333 -5.54464 0.28122 -5.27023 0.08588 0 334 -5.45675 0.23048 -5.25457 0.07628 1 331 -5.52903 0.27398 -5.33982 0.13679 1 332 -5.51415 0.26637 -5.26515 0.08267 1 333 -5.44593 0.22263 -5.25722 0.07784 1 334 -5.43419 0.21378 -5.24235 0.06932 No gap Forces in eV/Ang: 0 O -0.00154 0.00151 -0.31722 1 O -0.00031 0.00551 0.38020 2 O -0.46936 0.00006 -0.66701 3 O 0.47063 0.00004 -0.66606 4 O -0.00194 -0.05478 -0.31394 5 O -0.05886 0.13608 0.39683 6 O -0.04621 -0.00001 -0.02689 7 O 0.04004 0.00009 -0.04716 8 O -0.27321 -0.35389 -0.34701 9 O 0.00220 -0.34844 -1.65096 10 O 0.01950 -0.00062 -0.04058 11 O -0.04321 0.00037 -0.08097 12 O -0.44335 -0.29066 0.77866 13 O 0.59158 -0.02867 1.21484 14 O -0.00171 -0.00176 -0.31720 15 O -0.00031 -0.00552 0.38093 16 O -0.47098 -0.00166 -0.66609 17 O 0.47091 -0.00290 -0.66585 18 O -0.00213 0.05825 -0.30869 19 O -0.05846 -0.13422 0.39972 20 O -0.04527 -0.00357 -0.03194 21 O 0.04329 0.00709 -0.03552 22 O -0.31616 0.39699 -0.36632 23 O 0.02812 0.37170 -1.70725 24 O -0.10682 0.04237 -0.05453 25 O 0.10361 0.05654 -0.10476 26 O -0.50967 0.33795 0.77475 27 O 0.99404 0.36364 1.58319 28 O -0.79624 0.21553 1.42942 29 O 0.00143 0.00045 -0.33328 30 O -0.00791 0.00014 0.41639 31 O -0.47094 0.00158 -0.66615 32 O 0.47077 0.00290 -0.66584 33 O -0.05553 -0.00002 -0.26036 34 O -0.06220 0.00029 0.34463 35 O -0.04475 0.00349 -0.03233 36 O 0.04272 -0.00708 -0.03596 37 O -0.06823 -0.00907 0.71092 38 O 0.02984 0.00923 -1.43545 39 O -0.10680 -0.04212 -0.05488 40 O 0.10226 -0.05880 -0.10404 41 O 1.01908 -0.39805 1.56946 42 O -0.81623 -0.20433 1.43689 43 O -0.00114 -0.00343 1.50893 44 O -0.00104 0.00359 1.50886 45 O -0.00025 -0.00006 1.50750 46 Ru -0.00213 -0.00139 1.63594 47 Ru -0.00151 0.00000 -2.43095 48 Ru 0.00281 -0.01480 0.35950 49 Ru 0.02842 -0.00080 -0.35229 50 Ru -0.01016 -0.38566 0.25248 51 Ru 0.19722 -0.00495 1.78709 52 Ru 0.42915 0.08439 -0.73311 53 Ru -0.00209 0.00133 1.63568 54 Ru 0.00112 -0.00338 -2.43823 55 Ru 0.00251 0.01429 0.35943 56 Ru 0.00664 0.03443 -0.34552 57 Ru -0.01174 0.38254 0.25850 58 Ru 0.12131 -0.22974 1.50563 59 Ru 0.13944 -0.85692 -1.18675 60 Ru -0.00077 0.00001 1.64113 61 Ru 0.00124 0.00327 -2.43791 62 Ru 0.02938 -0.00008 0.38375 63 Ru 0.00693 -0.03432 -0.34580 64 Ru 0.04437 0.00018 0.00393 65 Ru 0.12401 0.22637 1.49984 66 Ru 0.12566 0.83892 -1.20059 67 Ni 0.21320 -0.00484 -2.24128 68 Ni -0.30198 0.35792 -1.86528 69 O -0.00034 -0.30181 1.01902 70 Ni -0.35280 -0.14010 -1.88882 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O NiO Ru O O ORu 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 3.192195 -0.001056 20.167293 ( 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 0.064342 0.028905 23.372782 ( 0.0000, 0.0000, 0.0000) 9 O 3.182585 0.027044 22.694656 ( 0.0000, 0.0000, 0.0000) 10 O 1.244558 1.554307 21.387595 ( 0.0000, 0.0000, 0.0000) 11 O 5.147753 1.554349 21.420633 ( 0.0000, 0.0000, 0.0000) 12 O 0.126989 0.005055 25.793764 ( 0.0000, 0.0000, 0.0000) 13 O 4.469886 1.554620 24.609760 ( 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 3.192162 3.109827 20.167527 ( 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 0.063945 3.080013 23.372449 ( 0.0000, 0.0000, 0.0000) 23 O 3.182674 3.081873 22.692918 ( 0.0000, 0.0000, 0.0000) 24 O 1.234597 4.663676 21.408234 ( 0.0000, 0.0000, 0.0000) 25 O 5.145990 4.651464 21.430694 ( 0.0000, 0.0000, 0.0000) 26 O 0.127495 3.104051 25.796663 ( 0.0000, 0.0000, 0.0000) 27 O 4.465182 4.645912 24.614761 ( 0.0000, 0.0000, 0.0000) 28 O 1.986999 4.686025 24.634960 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203371 6.217448 20.178293 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.011324 6.217856 23.375156 ( 0.0000, 0.0000, 0.0000) 38 O 3.193051 6.217160 22.690062 ( 0.0000, 0.0000, 0.0000) 39 O 1.234675 7.771482 21.408210 ( 0.0000, 0.0000, 0.0000) 40 O 5.145877 7.783594 21.430681 ( 0.0000, 0.0000, 0.0000) 41 O 4.464736 7.788010 24.616370 ( 0.0000, 0.0000, 0.0000) 42 O 1.987370 7.748680 24.637838 ( 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 -0.000322 -0.000540 21.427311 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185167 1.554168 21.458134 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.036985 1.556258 24.726734 ( 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 -0.000266 3.109274 21.427284 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.186273 4.664772 21.470494 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.030849 4.660756 24.660610 ( 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 -0.011030 6.217565 21.415772 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.186278 7.770252 21.470490 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.030689 7.772942 24.660040 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.209166 6.217770 24.797729 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.237860 3.097189 24.733696 ( 0.0000, 0.0000, 2.8000) 69 O 1.998369 1.578634 24.629097 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.237929 0.016027 24.733697 ( 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 23:05:33 -1.44 +inf -502.551263 4 1 +3.3298 iter: 2 23:06:36 -1.22 -2.01 -613.116684 35 1 +0.2917 iter: 3 23:07:38 -1.50 -1.21 -500.781431 37 1 +3.6876 iter: 4 23:08:41 -2.00 -2.42 -501.315499 3 1 +4.3535 iter: 5 23:09:43 -2.80 -2.30 -500.970086 3 1 +4.1597 iter: 6 23:10:46 -3.32 -2.57 -500.864562 3 1 +4.2019 iter: 7 23:11:48 -3.60 -2.95 -500.869924 3 1 +4.1475 iter: 8 23:12:51 -3.90 -2.93 -500.873460 3 1 +4.2447 iter: 9 23:13:54 -4.14 -2.88 -500.876324 3 1 +4.2101 iter: 10 23:14:56 -4.26 -3.09 -500.867005 3 1 +4.2261 iter: 11 23:15:59 -4.26 -3.04 -500.875697 2 1 +4.2130 iter: 12 23:17:01 -4.49 -3.27 -500.874625 3 1 +4.2098 iter: 13 23:18:04 -4.84 -3.35 -500.868004 3 1 +4.1672 iter: 14 23:19:06 -5.06 -3.36 -500.870049 3 1 +4.2099 iter: 15 23:20:09 -5.38 -3.57 -500.871684 2 1 +4.2035 iter: 16 23:21:11 -5.49 -3.55 -500.867492 2 1 +4.2124 iter: 17 23:22:14 -5.76 -3.62 -500.869895 2 1 +4.2075 iter: 18 23:23:16 -5.85 -3.77 -500.869502 2 1 +4.2067 iter: 19 23:24:19 -5.43 -3.87 -500.867590 2 1 +4.2034 iter: 20 23:25:21 -5.71 -3.78 -500.870002 2 1 +4.2196 iter: 21 23:26:24 -5.91 -3.83 -500.869520 2 1 +4.2096 iter: 22 23:27:25 -6.18 -4.11 -500.869393 2 1 +4.2095 iter: 23 23:28:27 -6.29 -4.04 -500.870813 2 1 +4.2062 iter: 24 23:29:30 -6.33 -4.24 -500.870818 2 1 +4.2077 iter: 25 23:30:32 -6.62 -4.46 -500.870819 2 1 +4.2080 iter: 26 23:31:35 -6.72 -4.42 -500.871660 2 1 +4.2075 iter: 27 23:32:37 -7.05 -4.59 -500.871445 2 1 +4.2045 iter: 28 23:33:40 -7.13 -4.56 -500.871789 2 1 +4.2060 iter: 29 23:34:42 -7.17 -4.69 -500.872034 2 1 +4.2049 iter: 30 23:35:44 -7.15 -4.70 -500.872326 2 1 +4.2035 iter: 31 23:36:47 -7.11 -4.75 -500.872241 2 1 +4.2029 iter: 32 23:37:49 -7.10 -4.70 -500.872847 2 1 +4.2005 iter: 33 23:38:52 -6.95 -4.72 -500.872838 2 1 +4.1974 iter: 34 23:39:54 -7.25 -4.91 -500.873013 2 1 +4.1977 iter: 35 23:40:56 -7.39 -4.93 -500.873086 2 1 +4.1967 iter: 36 23:41:59 -7.33 -4.99 -500.873210 2 1 +4.1947 iter: 37 23:43:01 -7.15 -4.96 -500.873348 2 1 +4.1919 iter: 38 23:44:04 -7.02 -4.88 -500.873646 2 1 +4.1917 iter: 39 23:45:06 -6.95 -4.41 -500.873424 2 1 +4.1896 iter: 40 23:46:08 -7.26 -5.25 -500.873482 2 1 +4.1885 iter: 41 23:47:10 -7.39 -5.08 -500.873603 2 1 +4.1867 iter: 42 23:48:13 -7.52 -5.16 -500.873699 2 1 +4.1850 Converged after 42 iterations. Dipole moment: (-76.393215, -48.413876, 0.153356) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.190475) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000366) 1 O ( 0.000000, 0.000000, 0.024341) 2 O ( 0.000000, 0.000000, -0.007861) 3 O ( 0.000000, 0.000000, -0.007861) 4 O ( 0.000000, 0.000000, 0.000225) 5 O ( 0.000000, 0.000000, 0.001901) 6 O ( 0.000000, 0.000000, -0.001305) 7 O ( 0.000000, 0.000000, -0.001223) 8 O ( 0.000000, 0.000000, 0.004650) 9 O ( 0.000000, 0.000000, 0.107666) 10 O ( 0.000000, 0.000000, 0.001474) 11 O ( 0.000000, 0.000000, 0.002497) 12 O ( 0.000000, 0.000000, -0.121732) 13 O ( 0.000000, 0.000000, 0.016868) 14 O ( 0.000000, 0.000000, -0.000413) 15 O ( 0.000000, 0.000000, 0.024360) 16 O ( 0.000000, 0.000000, -0.007493) 17 O ( 0.000000, 0.000000, -0.007596) 18 O ( 0.000000, 0.000000, 0.000213) 19 O ( 0.000000, 0.000000, 0.001879) 20 O ( 0.000000, 0.000000, -0.001531) 21 O ( 0.000000, 0.000000, -0.001512) 22 O ( 0.000000, 0.000000, 0.004920) 23 O ( 0.000000, 0.000000, 0.108127) 24 O ( 0.000000, 0.000000, 0.004274) 25 O ( 0.000000, 0.000000, 0.002393) 26 O ( 0.000000, 0.000000, -0.119776) 27 O ( 0.000000, 0.000000, 0.006579) 28 O ( 0.000000, 0.000000, 0.011665) 29 O ( 0.000000, 0.000000, -0.001529) 30 O ( 0.000000, 0.000000, 0.023727) 31 O ( 0.000000, 0.000000, -0.007485) 32 O ( 0.000000, 0.000000, -0.007586) 33 O ( 0.000000, 0.000000, 0.001512) 34 O ( 0.000000, 0.000000, -0.000491) 35 O ( 0.000000, 0.000000, -0.001528) 36 O ( 0.000000, 0.000000, -0.001495) 37 O ( 0.000000, 0.000000, 0.008012) 38 O ( 0.000000, 0.000000, 0.110723) 39 O ( 0.000000, 0.000000, 0.004282) 40 O ( 0.000000, 0.000000, 0.002393) 41 O ( 0.000000, 0.000000, 0.007124) 42 O ( 0.000000, 0.000000, 0.012925) 43 O ( 0.000000, 0.000000, 0.138477) 44 O ( 0.000000, 0.000000, 0.138449) 45 O ( 0.000000, 0.000000, 0.137843) 46 Ru ( 0.000000, 0.000000, -0.116841) 47 Ru ( 0.000000, 0.000000, 0.567408) 48 Ru ( 0.000000, 0.000000, -0.104316) 49 Ru ( 0.000000, 0.000000, 0.008802) 50 Ru ( 0.000000, 0.000000, 0.130299) 51 Ru ( 0.000000, 0.000000, 0.092092) 52 Ru ( 0.000000, 0.000000, -0.710162) 53 Ru ( 0.000000, 0.000000, -0.117195) 54 Ru ( 0.000000, 0.000000, 0.567613) 55 Ru ( 0.000000, 0.000000, -0.104415) 56 Ru ( 0.000000, 0.000000, 0.016861) 57 Ru ( 0.000000, 0.000000, 0.129559) 58 Ru ( 0.000000, 0.000000, 0.141808) 59 Ru ( 0.000000, 0.000000, -0.456766) 60 Ru ( 0.000000, 0.000000, -0.112422) 61 Ru ( 0.000000, 0.000000, 0.567416) 62 Ru ( 0.000000, 0.000000, -0.109238) 63 Ru ( 0.000000, 0.000000, 0.016870) 64 Ru ( 0.000000, 0.000000, 0.040318) 65 Ru ( 0.000000, 0.000000, 0.138994) 66 Ru ( 0.000000, 0.000000, -0.466866) 67 Ni ( 0.000000, 0.000000, 1.084650) 68 Ni ( 0.000000, 0.000000, 1.052892) 69 O ( 0.000000, 0.000000, 0.028998) 70 Ni ( 0.000000, 0.000000, 1.078058) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +373.470288 Potential: -521.015310 External: +0.000000 XC: -375.297457 Entropy (-ST): -1.620472 Local: +22.779016 -------------------------- Free energy: -501.683935 Extrapolated: -500.873699 Dipole-layer corrected work functions: 5.646701, 5.181431 eV Spin contamination: 3.039089 electrons Fermi level: -5.41407 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.61513 0.29397 -5.38067 0.13909 0 332 -5.58192 0.28090 -5.36352 0.12542 0 333 -5.57402 0.27732 -5.32081 0.09413 0 334 -5.49808 0.23283 -5.28778 0.07349 1 331 -5.56296 0.27197 -5.37841 0.13726 1 332 -5.54874 0.26453 -5.30103 0.08136 1 333 -5.50168 0.23534 -5.29340 0.07676 1 334 -5.47317 0.21453 -5.26703 0.06230 No gap Forces in eV/Ang: 0 O -0.00216 0.00262 -0.31838 1 O 0.00069 0.00553 0.40855 2 O -0.46930 0.00004 -0.66739 3 O 0.47088 0.00002 -0.66663 4 O 0.01614 -0.02904 -0.05085 5 O -0.05923 0.12231 0.40724 6 O -0.04165 0.00011 -0.04828 7 O 0.03586 0.00020 -0.06883 8 O -0.22472 -0.32931 -0.23126 9 O 0.01957 -0.31204 -1.00355 10 O -0.00729 -0.00015 0.07014 11 O 0.00498 -0.00061 0.02584 12 O -0.39260 -0.03758 0.50833 13 O 0.45987 -0.00507 0.94348 14 O -0.00232 -0.00267 -0.31828 15 O 0.00068 -0.00554 0.40899 16 O -0.47205 -0.00164 -0.66627 17 O 0.47184 -0.00283 -0.66625 18 O 0.01558 0.03122 -0.04908 19 O -0.05887 -0.12101 0.41017 20 O -0.04336 -0.00211 -0.05281 21 O 0.04195 0.00802 -0.05704 22 O -0.25631 0.36132 -0.24400 23 O 0.03893 0.32490 -1.04587 24 O -0.06023 0.06941 0.03161 25 O 0.08364 0.08324 -0.02228 26 O -0.44233 0.09022 0.51177 27 O 0.74605 0.28160 1.34743 28 O -0.63046 0.17779 1.22872 29 O 0.00074 0.00025 -0.33478 30 O -0.00671 0.00005 0.43512 31 O -0.47206 0.00159 -0.66635 32 O 0.47174 0.00285 -0.66627 33 O -0.03344 -0.00077 -0.02076 34 O -0.05961 0.00054 0.33031 35 O -0.04276 0.00197 -0.05322 36 O 0.04131 -0.00811 -0.05755 37 O -0.02858 -0.00675 0.36945 38 O 0.04368 0.00694 -0.92841 39 O -0.05959 -0.06946 0.03120 40 O 0.08263 -0.08391 -0.02119 41 O 0.75965 -0.28862 1.34725 42 O -0.63999 -0.16216 1.21956 43 O -0.00083 -0.00379 1.51620 44 O -0.00073 0.00388 1.51617 45 O 0.00007 -0.00005 1.51454 46 Ru -0.00233 -0.00174 1.63717 47 Ru -0.00231 0.00009 -2.45317 48 Ru -0.00147 -0.01364 0.42431 49 Ru 0.03066 -0.00059 -0.32528 50 Ru 0.00095 -0.19722 -0.06225 51 Ru 0.14501 -0.00593 0.73107 52 Ru 0.33562 0.02691 -0.17139 53 Ru -0.00232 0.00167 1.63690 54 Ru 0.00087 -0.00336 -2.45599 55 Ru -0.00174 0.01339 0.42497 56 Ru 0.00883 0.02607 -0.32874 57 Ru -0.00002 0.19631 -0.06606 58 Ru 0.08653 -0.12380 0.59029 59 Ru 0.08529 -0.74764 -0.88089 60 Ru -0.00095 0.00004 1.64181 61 Ru 0.00099 0.00320 -2.45577 62 Ru 0.02443 0.00027 0.46585 63 Ru 0.00905 -0.02609 -0.32890 64 Ru 0.03833 -0.00038 -0.08049 65 Ru 0.08707 0.12561 0.59128 66 Ru 0.07596 0.75226 -0.88827 67 Ni 0.19305 0.00100 -1.97888 68 Ni -0.17551 0.28837 -1.56529 69 O -0.01921 -0.23286 0.87712 70 Ni -0.21376 -0.16036 -1.57919 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O 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 3.192476 -0.001687 20.165716 ( 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 0.059781 0.022321 23.367946 ( 0.0000, 0.0000, 0.0000) 9 O 3.182936 0.020777 22.673353 ( 0.0000, 0.0000, 0.0000) 10 O 1.244471 1.554303 21.388747 ( 0.0000, 0.0000, 0.0000) 11 O 5.147748 1.554339 21.420914 ( 0.0000, 0.0000, 0.0000) 12 O 0.119093 0.003763 25.804430 ( 0.0000, 0.0000, 0.0000) 13 O 4.479291 1.554469 24.629058 ( 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 3.192433 3.110504 20.165992 ( 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 0.058733 3.087256 23.367346 ( 0.0000, 0.0000, 0.0000) 23 O 3.183423 3.088417 22.670746 ( 0.0000, 0.0000, 0.0000) 24 O 1.233302 4.664994 21.408674 ( 0.0000, 0.0000, 0.0000) 25 O 5.147692 4.653057 21.430074 ( 0.0000, 0.0000, 0.0000) 26 O 0.118578 3.106376 25.807382 ( 0.0000, 0.0000, 0.0000) 27 O 4.480514 4.651674 24.641993 ( 0.0000, 0.0000, 0.0000) 28 O 1.974137 4.689633 24.659762 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202660 6.217434 20.177364 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.010671 6.217717 23.383221 ( 0.0000, 0.0000, 0.0000) 38 O 3.193887 6.217303 22.670553 ( 0.0000, 0.0000, 0.0000) 39 O 1.233392 7.770164 21.408642 ( 0.0000, 0.0000, 0.0000) 40 O 5.147558 7.781984 21.430082 ( 0.0000, 0.0000, 0.0000) 41 O 4.480362 7.782050 24.643569 ( 0.0000, 0.0000, 0.0000) 42 O 1.974297 7.745373 24.662494 ( 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 -0.000328 -0.004859 21.426757 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188156 1.554053 21.474916 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.043843 1.556916 24.722120 ( 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 -0.000292 3.113570 21.426676 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.188064 4.662088 21.484180 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.032658 4.645692 24.642479 ( 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 -0.010257 6.217559 21.414358 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188084 7.772961 21.484181 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032303 7.788048 24.641748 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.213038 6.217777 24.757917 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.234106 3.103059 24.702004 ( 0.0000, 0.0000, 2.8000) 69 O 1.998029 1.573867 24.646799 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.233389 0.012891 24.701710 ( 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 23:50:41 -1.44 +inf -504.785240 4 1 +3.1013 iter: 2 23:51:44 -0.91 -1.86 -711.585384 37 1 +0.7271 iter: 3 23:52:47 -1.32 -1.04 -509.718753 37 1 +2.9282 iter: 4 23:53:50 -1.53 -1.63 -502.529453 3 1 +3.5274 iter: 5 23:54:53 -2.33 -2.07 -502.336262 3 1 +3.5353 iter: 6 23:55:56 -2.98 -2.14 -501.754347 3 1 +3.4933 iter: 7 23:56:58 -3.43 -2.32 -501.453230 3 1 +3.8922 iter: 8 23:58:01 -3.67 -2.66 -501.528598 3 1 +3.8194 iter: 9 23:59:04 -3.68 -2.54 -501.364510 3 1 +4.0053 iter: 10 00:00:06 -4.01 -2.96 -501.372864 3 1 +4.0839 iter: 11 00:01:09 -4.16 -3.05 -501.404475 3 1 +4.1389 iter: 12 00:02:11 -4.25 -2.96 -501.370758 3 1 +4.1368 iter: 13 00:03:14 -4.08 -3.13 -501.371315 3 1 +4.1571 iter: 14 00:04:16 -4.34 -3.31 -501.403028 3 1 +4.0565 iter: 15 00:05:19 -4.42 -2.98 -501.373905 2 1 +4.1341 iter: 16 00:06:22 -5.02 -3.44 -501.375231 3 1 +4.1377 iter: 17 00:07:25 -5.27 -3.59 -501.380976 2 1 +4.1300 iter: 18 00:08:27 -5.47 -3.49 -501.373144 3 1 +4.1323 iter: 19 00:09:30 -5.36 -3.58 -501.380535 2 1 +4.1301 iter: 20 00:10:33 -5.49 -3.57 -501.378794 2 1 +4.1350 iter: 21 00:11:35 -5.63 -3.79 -501.377114 2 1 +4.1469 iter: 22 00:12:39 -6.12 -3.99 -501.378328 2 1 +4.1419 iter: 23 00:13:42 -6.31 -3.99 -501.378480 2 1 +4.1491 iter: 24 00:14:43 -6.24 -4.10 -501.378190 2 1 +4.1493 iter: 25 00:15:46 -6.28 -4.24 -501.379082 2 1 +4.1512 iter: 26 00:16:48 -6.52 -4.38 -501.379259 2 1 +4.1514 iter: 27 00:17:51 -6.82 -4.45 -501.379287 2 1 +4.1534 iter: 28 00:18:54 -6.96 -4.41 -501.380355 2 1 +4.1480 iter: 29 00:19:56 -7.11 -4.18 -501.380161 2 1 +4.1516 iter: 30 00:20:59 -7.26 -4.48 -501.379866 2 1 +4.1513 iter: 31 00:22:01 -7.42 -4.59 -501.380200 2 1 +4.1524 Converged after 31 iterations. Dipole moment: (-76.147321, -46.854694, 0.125966) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.144449) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000878) 1 O ( 0.000000, 0.000000, 0.024272) 2 O ( 0.000000, 0.000000, -0.008433) 3 O ( 0.000000, 0.000000, -0.008429) 4 O ( 0.000000, 0.000000, -0.002077) 5 O ( 0.000000, 0.000000, 0.001996) 6 O ( 0.000000, 0.000000, -0.001064) 7 O ( 0.000000, 0.000000, -0.000976) 8 O ( 0.000000, 0.000000, 0.004922) 9 O ( 0.000000, 0.000000, 0.097839) 10 O ( 0.000000, 0.000000, 0.001889) 11 O ( 0.000000, 0.000000, 0.002229) 12 O ( 0.000000, 0.000000, -0.120596) 13 O ( 0.000000, 0.000000, 0.019270) 14 O ( 0.000000, 0.000000, -0.000920) 15 O ( 0.000000, 0.000000, 0.024282) 16 O ( 0.000000, 0.000000, -0.008058) 17 O ( 0.000000, 0.000000, -0.008153) 18 O ( 0.000000, 0.000000, -0.002003) 19 O ( 0.000000, 0.000000, 0.002008) 20 O ( 0.000000, 0.000000, -0.001353) 21 O ( 0.000000, 0.000000, -0.001384) 22 O ( 0.000000, 0.000000, 0.004838) 23 O ( 0.000000, 0.000000, 0.097771) 24 O ( 0.000000, 0.000000, 0.003503) 25 O ( 0.000000, 0.000000, 0.001853) 26 O ( 0.000000, 0.000000, -0.118027) 27 O ( 0.000000, 0.000000, 0.011706) 28 O ( 0.000000, 0.000000, 0.015510) 29 O ( 0.000000, 0.000000, -0.002376) 30 O ( 0.000000, 0.000000, 0.023770) 31 O ( 0.000000, 0.000000, -0.008054) 32 O ( 0.000000, 0.000000, -0.008149) 33 O ( 0.000000, 0.000000, -0.000489) 34 O ( 0.000000, 0.000000, -0.000370) 35 O ( 0.000000, 0.000000, -0.001352) 36 O ( 0.000000, 0.000000, -0.001371) 37 O ( 0.000000, 0.000000, 0.006630) 38 O ( 0.000000, 0.000000, 0.101825) 39 O ( 0.000000, 0.000000, 0.003508) 40 O ( 0.000000, 0.000000, 0.001862) 41 O ( 0.000000, 0.000000, 0.011887) 42 O ( 0.000000, 0.000000, 0.016313) 43 O ( 0.000000, 0.000000, 0.137106) 44 O ( 0.000000, 0.000000, 0.137087) 45 O ( 0.000000, 0.000000, 0.136463) 46 Ru ( 0.000000, 0.000000, -0.124988) 47 Ru ( 0.000000, 0.000000, 0.562282) 48 Ru ( 0.000000, 0.000000, -0.104826) 49 Ru ( 0.000000, 0.000000, 0.008782) 50 Ru ( 0.000000, 0.000000, 0.124513) 51 Ru ( 0.000000, 0.000000, 0.070503) 52 Ru ( 0.000000, 0.000000, -0.768755) 53 Ru ( 0.000000, 0.000000, -0.125179) 54 Ru ( 0.000000, 0.000000, 0.561865) 55 Ru ( 0.000000, 0.000000, -0.104907) 56 Ru ( 0.000000, 0.000000, 0.015892) 57 Ru ( 0.000000, 0.000000, 0.123896) 58 Ru ( 0.000000, 0.000000, 0.116676) 59 Ru ( 0.000000, 0.000000, -0.396725) 60 Ru ( 0.000000, 0.000000, -0.119975) 61 Ru ( 0.000000, 0.000000, 0.561741) 62 Ru ( 0.000000, 0.000000, -0.108035) 63 Ru ( 0.000000, 0.000000, 0.015886) 64 Ru ( 0.000000, 0.000000, 0.034578) 65 Ru ( 0.000000, 0.000000, 0.115385) 66 Ru ( 0.000000, 0.000000, -0.406651) 67 Ni ( 0.000000, 0.000000, 1.098770) 68 Ni ( 0.000000, 0.000000, 1.067799) 69 O ( 0.000000, 0.000000, 0.029711) 70 Ni ( 0.000000, 0.000000, 1.090674) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +379.816906 Potential: -526.418062 External: +0.000000 XC: -376.769397 Entropy (-ST): -1.612876 Local: +22.796791 -------------------------- Free energy: -502.186638 Extrapolated: -501.380200 Dipole-layer corrected work functions: 5.646994, 5.264823 eV Spin contamination: 2.983047 electrons Fermi level: -5.45591 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.63044 0.28379 -5.42734 0.14302 0 332 -5.61804 0.27833 -5.40773 0.12728 0 333 -5.58842 0.26334 -5.36480 0.09559 0 334 -5.53925 0.23236 -5.33050 0.07400 1 331 -5.59696 0.26795 -5.41747 0.13502 1 332 -5.58157 0.25948 -5.34925 0.08535 1 333 -5.55544 0.24338 -5.33855 0.07873 1 334 -5.50862 0.20960 -5.31494 0.06543 No gap Forces in eV/Ang: 0 O -0.00265 0.00366 -0.32059 1 O 0.00129 0.00496 0.43340 2 O -0.46658 0.00002 -0.66681 3 O 0.46835 -0.00001 -0.66624 4 O 0.02499 -0.01385 0.08605 5 O -0.05744 0.11031 0.39815 6 O -0.03834 0.00024 -0.05758 7 O 0.03322 0.00031 -0.07763 8 O -0.16584 -0.30175 -0.14498 9 O 0.03189 -0.30015 -0.46719 10 O -0.02662 0.00032 0.13706 11 O 0.03986 -0.00148 0.08325 12 O -0.36026 0.15953 0.27408 13 O 0.36729 0.01161 0.83007 14 O -0.00282 -0.00367 -0.32047 15 O 0.00128 -0.00499 0.43353 16 O -0.47041 -0.00151 -0.66541 17 O 0.47003 -0.00264 -0.66558 18 O 0.02438 0.01486 0.08510 19 O -0.05702 -0.10983 0.40007 20 O -0.04218 -0.00005 -0.06267 21 O 0.04148 0.00895 -0.06709 22 O -0.18851 0.32441 -0.15518 23 O 0.04366 0.31259 -0.47324 24 O -0.01639 0.08280 0.07118 25 O 0.06367 0.09538 0.02102 26 O -0.40575 -0.11348 0.29076 27 O 0.53492 0.24345 1.11809 28 O -0.43988 0.12551 1.06170 29 O 0.00020 0.00014 -0.33542 30 O -0.00563 -0.00004 0.45060 31 O -0.47045 0.00149 -0.66551 32 O 0.46997 0.00267 -0.66563 33 O -0.02201 -0.00078 0.07016 34 O -0.05623 0.00076 0.30945 35 O -0.04152 -0.00015 -0.06307 36 O 0.04076 -0.00914 -0.06763 37 O -0.02891 -0.00307 0.08235 38 O 0.00763 0.00495 -0.37673 39 O -0.01571 -0.08298 0.07135 40 O 0.06294 -0.09455 0.02295 41 O 0.54767 -0.23713 1.11474 42 O -0.44959 -0.10721 1.05303 43 O -0.00068 -0.00405 1.51363 44 O -0.00059 0.00405 1.51360 45 O 0.00024 -0.00002 1.51217 46 Ru -0.00243 -0.00245 1.63741 47 Ru -0.00260 0.00018 -2.46212 48 Ru -0.00458 -0.01269 0.46327 49 Ru 0.03186 -0.00045 -0.31623 50 Ru 0.00534 -0.05917 -0.27387 51 Ru 0.09260 -0.00523 -0.10229 52 Ru 0.19472 -0.00510 0.22000 53 Ru -0.00243 0.00236 1.63716 54 Ru 0.00091 -0.00229 -2.46236 55 Ru -0.00487 0.01268 0.46458 56 Ru 0.01053 0.02256 -0.32412 57 Ru 0.00448 0.06088 -0.28159 58 Ru 0.05653 -0.01712 -0.14104 59 Ru 0.03143 -0.57035 -0.59739 60 Ru -0.00102 0.00006 1.64088 61 Ru 0.00103 0.00209 -2.46228 62 Ru 0.01991 0.00058 0.52105 63 Ru 0.01073 -0.02256 -0.32400 64 Ru 0.03201 -0.00051 -0.10546 65 Ru 0.05553 0.02342 -0.13312 66 Ru 0.02776 0.58806 -0.60093 67 Ni 0.15977 0.00593 -1.59119 68 Ni -0.05366 0.21168 -1.25609 69 O -0.02492 -0.17679 0.68457 70 Ni -0.07829 -0.16206 -1.25906 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O 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 3.192920 -0.002199 20.165794 ( 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 0.055431 0.015174 23.363641 ( 0.0000, 0.0000, 0.0000) 9 O 3.183516 0.013728 22.656741 ( 0.0000, 0.0000, 0.0000) 10 O 1.244093 1.554306 21.391014 ( 0.0000, 0.0000, 0.0000) 11 O 5.148245 1.554315 21.422034 ( 0.0000, 0.0000, 0.0000) 12 O 0.110485 0.005146 25.813235 ( 0.0000, 0.0000, 0.0000) 13 O 4.488760 1.554535 24.649717 ( 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 3.192865 3.111052 20.166080 ( 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 0.053765 3.095023 23.362767 ( 0.0000, 0.0000, 0.0000) 23 O 3.184346 3.095791 22.653701 ( 0.0000, 0.0000, 0.0000) 24 O 1.232464 4.666691 21.409715 ( 0.0000, 0.0000, 0.0000) 25 O 5.149349 4.655050 21.429960 ( 0.0000, 0.0000, 0.0000) 26 O 0.108844 3.106066 25.816451 ( 0.0000, 0.0000, 0.0000) 27 O 4.495022 4.657775 24.669861 ( 0.0000, 0.0000, 0.0000) 28 O 1.962232 4.692981 24.685799 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202002 6.217419 20.177475 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009870 6.217614 23.388274 ( 0.0000, 0.0000, 0.0000) 38 O 3.194253 6.217437 22.656411 ( 0.0000, 0.0000, 0.0000) 39 O 1.232566 7.768465 21.409683 ( 0.0000, 0.0000, 0.0000) 40 O 5.149195 7.779994 21.430005 ( 0.0000, 0.0000, 0.0000) 41 O 4.495209 7.775903 24.671333 ( 0.0000, 0.0000, 0.0000) 42 O 1.962133 7.742407 24.688391 ( 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 -0.000276 -0.007823 21.423092 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190808 1.553932 21.482048 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.049567 1.557225 24.722447 ( 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 -0.000263 3.116547 21.422897 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.189680 4.660594 21.489229 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.033934 4.631111 24.625849 ( 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 -0.009463 6.217550 21.412433 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189696 7.774549 21.489339 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.033441 7.802862 24.624989 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.216974 6.217857 24.718111 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.231602 3.108650 24.670221 ( 0.0000, 0.0000, 2.8000) 69 O 1.997569 1.569212 24.664203 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.230188 0.009285 24.669750 ( 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 00:24:33 -1.51 +inf -504.117512 4 1 +3.1051 iter: 2 00:25:35 -1.08 -1.94 -653.071606 38 1 +0.9988 iter: 3 00:26:38 -1.44 -1.13 -503.859254 37 1 +3.6791 iter: 4 00:27:41 -1.76 -1.90 -502.113323 3 1 +4.0599 iter: 5 00:28:43 -2.52 -2.32 -502.096469 3 1 +3.7983 iter: 6 00:29:45 -3.18 -2.37 -501.853702 3 1 +3.9764 iter: 7 00:30:48 -3.58 -2.62 -501.803534 3 1 +3.9447 iter: 8 00:31:51 -3.92 -2.69 -501.741409 2 1 +4.0789 iter: 9 00:32:53 -4.18 -3.03 -501.747962 3 1 +4.0745 iter: 10 00:33:56 -4.12 -3.01 -501.729400 3 1 +4.1496 iter: 11 00:34:59 -4.32 -3.14 -501.760232 1 1 +4.1090 iter: 12 00:36:01 -4.42 -3.01 -501.733593 3 1 +4.1224 iter: 13 00:37:04 -4.38 -3.48 -501.737871 3 1 +4.1269 iter: 14 00:38:07 -4.91 -3.48 -501.736761 2 1 +4.1374 iter: 15 00:39:10 -5.42 -3.64 -501.738058 2 1 +4.1167 iter: 16 00:40:12 -5.71 -3.49 -501.735982 2 1 +4.1378 iter: 17 00:41:15 -5.61 -3.72 -501.737638 2 1 +4.1338 iter: 18 00:42:18 -5.20 -3.73 -501.732373 2 1 +4.1547 iter: 19 00:43:22 -5.41 -3.40 -501.735755 2 1 +4.1495 iter: 20 00:44:24 -5.96 -4.04 -501.736244 2 1 +4.1452 iter: 21 00:45:27 -6.13 -4.13 -501.735891 2 1 +4.1435 iter: 22 00:46:30 -6.46 -4.18 -501.735979 2 1 +4.1527 iter: 23 00:47:32 -6.59 -3.95 -501.736302 2 1 +4.1487 iter: 24 00:48:35 -6.51 -4.19 -501.738309 2 1 +4.1428 iter: 25 00:49:37 -6.59 -4.09 -501.736605 2 1 +4.1457 iter: 26 00:50:40 -6.76 -4.25 -501.737326 2 1 +4.1480 iter: 27 00:51:42 -6.74 -4.45 -501.737779 2 1 +4.1473 iter: 28 00:52:45 -6.87 -4.57 -501.738518 2 1 +4.1456 iter: 29 00:53:47 -7.01 -4.52 -501.738378 2 1 +4.1443 iter: 30 00:54:50 -7.24 -4.63 -501.737903 2 1 +4.1481 iter: 31 00:55:52 -6.98 -4.32 -501.738669 2 1 +4.1461 iter: 32 00:56:55 -7.16 -4.86 -501.738867 2 1 +4.1444 iter: 33 00:57:57 -7.35 -4.85 -501.738863 2 1 +4.1437 iter: 34 00:59:00 -7.53 -4.96 -501.738982 2 1 +4.1435 Converged after 34 iterations. Dipole moment: (-75.741480, -45.460485, 0.099295) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.142926) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001234) 1 O ( 0.000000, 0.000000, 0.024414) 2 O ( 0.000000, 0.000000, -0.008988) 3 O ( 0.000000, 0.000000, -0.008986) 4 O ( 0.000000, 0.000000, -0.004326) 5 O ( 0.000000, 0.000000, 0.001862) 6 O ( 0.000000, 0.000000, -0.001037) 7 O ( 0.000000, 0.000000, -0.000953) 8 O ( 0.000000, 0.000000, 0.003641) 9 O ( 0.000000, 0.000000, 0.089412) 10 O ( 0.000000, 0.000000, 0.002273) 11 O ( 0.000000, 0.000000, 0.002073) 12 O ( 0.000000, 0.000000, -0.117717) 13 O ( 0.000000, 0.000000, 0.021029) 14 O ( 0.000000, 0.000000, -0.001271) 15 O ( 0.000000, 0.000000, 0.024420) 16 O ( 0.000000, 0.000000, -0.008573) 17 O ( 0.000000, 0.000000, -0.008662) 18 O ( 0.000000, 0.000000, -0.004196) 19 O ( 0.000000, 0.000000, 0.001911) 20 O ( 0.000000, 0.000000, -0.001373) 21 O ( 0.000000, 0.000000, -0.001428) 22 O ( 0.000000, 0.000000, 0.003209) 23 O ( 0.000000, 0.000000, 0.088911) 24 O ( 0.000000, 0.000000, 0.002742) 25 O ( 0.000000, 0.000000, 0.001358) 26 O ( 0.000000, 0.000000, -0.114906) 27 O ( 0.000000, 0.000000, 0.016956) 28 O ( 0.000000, 0.000000, 0.019859) 29 O ( 0.000000, 0.000000, -0.002970) 30 O ( 0.000000, 0.000000, 0.023994) 31 O ( 0.000000, 0.000000, -0.008573) 32 O ( 0.000000, 0.000000, -0.008663) 33 O ( 0.000000, 0.000000, -0.002499) 34 O ( 0.000000, 0.000000, -0.000465) 35 O ( 0.000000, 0.000000, -0.001375) 36 O ( 0.000000, 0.000000, -0.001423) 37 O ( 0.000000, 0.000000, 0.005927) 38 O ( 0.000000, 0.000000, 0.093676) 39 O ( 0.000000, 0.000000, 0.002741) 40 O ( 0.000000, 0.000000, 0.001372) 41 O ( 0.000000, 0.000000, 0.016626) 42 O ( 0.000000, 0.000000, 0.020124) 43 O ( 0.000000, 0.000000, 0.139632) 44 O ( 0.000000, 0.000000, 0.139628) 45 O ( 0.000000, 0.000000, 0.139047) 46 Ru ( 0.000000, 0.000000, -0.132964) 47 Ru ( 0.000000, 0.000000, 0.572211) 48 Ru ( 0.000000, 0.000000, -0.106327) 49 Ru ( 0.000000, 0.000000, 0.006664) 50 Ru ( 0.000000, 0.000000, 0.121700) 51 Ru ( 0.000000, 0.000000, 0.049072) 52 Ru ( 0.000000, 0.000000, -0.847353) 53 Ru ( 0.000000, 0.000000, -0.133011) 54 Ru ( 0.000000, 0.000000, 0.570957) 55 Ru ( 0.000000, 0.000000, -0.106313) 56 Ru ( 0.000000, 0.000000, 0.012576) 57 Ru ( 0.000000, 0.000000, 0.121397) 58 Ru ( 0.000000, 0.000000, 0.089538) 59 Ru ( 0.000000, 0.000000, -0.350343) 60 Ru ( 0.000000, 0.000000, -0.126100) 61 Ru ( 0.000000, 0.000000, 0.570935) 62 Ru ( 0.000000, 0.000000, -0.107774) 63 Ru ( 0.000000, 0.000000, 0.012569) 64 Ru ( 0.000000, 0.000000, 0.028821) 65 Ru ( 0.000000, 0.000000, 0.090505) 66 Ru ( 0.000000, 0.000000, -0.358556) 67 Ni ( 0.000000, 0.000000, 1.136041) 68 Ni ( 0.000000, 0.000000, 1.093721) 69 O ( 0.000000, 0.000000, 0.029777) 70 Ni ( 0.000000, 0.000000, 1.112165) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +386.129210 Potential: -531.678553 External: +0.000000 XC: -378.178204 Entropy (-ST): -1.598996 Local: +22.788064 -------------------------- Free energy: -502.538479 Extrapolated: -501.738982 Dipole-layer corrected work functions: 5.646454, 5.345202 eV Spin contamination: 2.993088 electrons Fermi level: -5.49583 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.65679 0.27778 -5.47302 0.14774 0 332 -5.64163 0.27041 -5.44962 0.12883 0 333 -5.62560 0.26182 -5.39986 0.09232 0 334 -5.59841 0.24537 -5.36803 0.07263 1 331 -5.63686 0.26794 -5.45378 0.13213 1 332 -5.62536 0.26168 -5.39289 0.08773 1 333 -5.59376 0.24232 -5.38647 0.08365 1 334 -5.53730 0.20074 -5.36180 0.06915 No gap Forces in eV/Ang: 0 O -0.00297 0.00438 -0.32101 1 O 0.00154 0.00465 0.44394 2 O -0.46848 0.00000 -0.66711 3 O 0.47033 -0.00002 -0.66671 4 O 0.02636 0.00210 0.13592 5 O -0.05442 0.10003 0.37059 6 O -0.03831 0.00037 -0.06026 7 O 0.03404 0.00040 -0.07932 8 O -0.12850 -0.23492 -0.10141 9 O 0.05605 -0.23972 -0.00640 10 O -0.04291 0.00087 0.16926 11 O 0.06638 -0.00197 0.10134 12 O -0.32523 0.27407 0.16545 13 O 0.21461 0.02245 0.58549 14 O -0.00315 -0.00444 -0.32095 15 O 0.00156 -0.00471 0.44372 16 O -0.47332 -0.00183 -0.66547 17 O 0.47284 -0.00290 -0.66582 18 O 0.02598 -0.00229 0.13298 19 O -0.05389 -0.10030 0.37121 20 O -0.04268 0.00164 -0.06671 21 O 0.04257 0.00928 -0.07126 22 O -0.14076 0.24609 -0.10050 23 O 0.06121 0.23657 -0.00478 24 O 0.02629 0.08503 0.07097 25 O 0.03833 0.09964 0.02870 26 O -0.34985 -0.24900 0.19541 27 O 0.31219 0.14616 0.96628 28 O -0.25044 0.06637 0.87303 29 O -0.00021 0.00011 -0.33248 30 O -0.00475 -0.00015 0.45347 31 O -0.47339 0.00181 -0.66557 32 O 0.47280 0.00293 -0.66588 33 O -0.01334 -0.00025 0.08275 34 O -0.05273 0.00092 0.28136 35 O -0.04203 -0.00190 -0.06704 36 O 0.04184 -0.00955 -0.07172 37 O -0.00694 0.00027 -0.10879 38 O 0.03491 0.00257 0.04834 39 O 0.02651 -0.08536 0.07209 40 O 0.03839 -0.09718 0.03179 41 O 0.31953 -0.13073 0.98295 42 O -0.26110 -0.04611 0.86109 43 O -0.00054 -0.00386 1.51992 44 O -0.00047 0.00379 1.51989 45 O 0.00036 -0.00000 1.51888 46 Ru -0.00244 -0.00227 1.63986 47 Ru -0.00262 0.00028 -2.46743 48 Ru -0.00634 -0.01115 0.47449 49 Ru 0.03172 -0.00041 -0.32278 50 Ru 0.00816 0.03135 -0.36939 51 Ru 0.04941 -0.00110 -0.59176 52 Ru 0.07462 -0.01995 0.43405 53 Ru -0.00244 0.00219 1.63965 54 Ru 0.00096 -0.00194 -2.46587 55 Ru -0.00666 0.01136 0.47629 56 Ru 0.01147 0.02186 -0.32808 57 Ru 0.00739 -0.02789 -0.37732 58 Ru 0.03178 0.07826 -0.59246 59 Ru -0.00272 -0.40725 -0.41720 60 Ru -0.00102 0.00005 1.64243 61 Ru 0.00107 0.00170 -2.46595 62 Ru 0.01650 0.00084 0.54436 63 Ru 0.01167 -0.02178 -0.32767 64 Ru 0.02728 -0.00030 -0.08153 65 Ru 0.03007 -0.06975 -0.58132 66 Ru -0.00228 0.42829 -0.41822 67 Ni 0.14740 0.00975 -1.33014 68 Ni 0.03109 0.14428 -0.92657 69 O -0.01001 -0.13227 0.52054 70 Ni 0.02274 -0.15556 -0.91851 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu 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 3.193423 -0.002518 20.166563 ( 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 0.051217 0.008357 23.359545 ( 0.0000, 0.0000, 0.0000) 9 O 3.184538 0.006908 22.645576 ( 0.0000, 0.0000, 0.0000) 10 O 1.243424 1.554317 21.393984 ( 0.0000, 0.0000, 0.0000) 11 O 5.149201 1.554280 21.423512 ( 0.0000, 0.0000, 0.0000) 12 O 0.101532 0.008412 25.821307 ( 0.0000, 0.0000, 0.0000) 13 O 4.496802 1.554772 24.668694 ( 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 3.193358 3.111391 20.166828 ( 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 0.049032 3.102342 23.358546 ( 0.0000, 0.0000, 0.0000) 23 O 3.185642 3.102722 22.642180 ( 0.0000, 0.0000, 0.0000) 24 O 1.232208 4.668586 21.410818 ( 0.0000, 0.0000, 0.0000) 25 O 5.150777 4.657305 21.429920 ( 0.0000, 0.0000, 0.0000) 26 O 0.098978 3.103643 25.825026 ( 0.0000, 0.0000, 0.0000) 27 O 4.507539 4.662976 24.698248 ( 0.0000, 0.0000, 0.0000) 28 O 1.952092 4.695733 24.711562 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201404 6.217412 20.177685 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009319 6.217553 23.390908 ( 0.0000, 0.0000, 0.0000) 38 O 3.195083 6.217548 22.647473 ( 0.0000, 0.0000, 0.0000) 39 O 1.232317 7.766565 21.410803 ( 0.0000, 0.0000, 0.0000) 40 O 5.150614 7.777768 21.430025 ( 0.0000, 0.0000, 0.0000) 41 O 4.508017 7.770786 24.699919 ( 0.0000, 0.0000, 0.0000) 42 O 1.951687 7.740107 24.713956 ( 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 -0.000179 -0.009715 21.417647 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193058 1.553867 21.482468 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.053974 1.557353 24.726014 ( 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 -0.000190 3.118481 21.417329 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.191079 4.660442 21.487905 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.034811 4.617623 24.610288 ( 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 -0.008662 6.217544 21.410736 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.191079 7.774839 21.488185 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.034231 7.816650 24.609322 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.221122 6.218005 24.678327 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.230157 3.113756 24.640357 ( 0.0000, 0.0000, 2.8000) 69 O 1.997311 1.564766 24.680805 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.228230 0.005424 24.639866 ( 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 01:01:30 -1.57 +inf -503.676992 4 1 +3.2590 iter: 2 01:02:33 -1.25 -2.02 -614.921064 31 1 +0.2645 iter: 3 01:03:36 -1.56 -1.21 -502.298233 33 1 +3.7096 iter: 4 01:04:38 -2.04 -2.22 -502.045085 3 1 +4.2987 iter: 5 01:05:41 -2.70 -2.67 -502.077136 3 1 +4.1213 iter: 6 01:06:44 -3.32 -2.72 -502.023532 3 1 +4.1504 iter: 7 01:07:45 -3.76 -2.99 -502.004274 3 1 +4.1015 iter: 8 01:08:47 -4.01 -3.06 -502.001872 2 1 +4.1383 iter: 9 01:09:50 -4.13 -3.16 -502.014517 2 1 +4.1301 iter: 10 01:10:53 -4.34 -3.17 -502.003636 3 1 +4.1595 iter: 11 01:11:56 -4.39 -3.09 -502.002515 3 1 +4.1327 iter: 12 01:12:58 -4.59 -3.60 -502.008618 2 1 +4.1416 iter: 13 01:14:01 -5.06 -3.56 -502.008983 2 1 +4.1157 iter: 14 01:15:04 -5.56 -3.51 -502.005676 2 1 +4.1179 iter: 15 01:16:07 -5.69 -3.75 -502.004875 2 1 +4.1166 iter: 16 01:17:10 -5.65 -3.91 -502.006396 2 1 +4.1121 iter: 17 01:18:12 -5.57 -3.77 -502.003705 2 1 +4.1216 iter: 18 01:19:15 -6.09 -3.89 -502.004527 2 1 +4.1224 iter: 19 01:20:18 -6.45 -4.17 -502.004927 2 1 +4.1210 iter: 20 01:21:21 -6.86 -4.29 -502.005061 2 1 +4.1212 iter: 21 01:22:23 -7.09 -4.34 -502.005041 2 1 +4.1186 iter: 22 01:23:26 -7.22 -4.41 -502.005708 2 1 +4.1186 iter: 23 01:24:29 -7.21 -4.49 -502.004942 2 1 +4.1208 iter: 24 01:25:31 -6.92 -4.16 -502.005769 2 1 +4.1185 iter: 25 01:26:33 -7.01 -4.63 -502.006008 2 1 +4.1175 iter: 26 01:27:36 -7.05 -4.71 -502.006343 2 1 +4.1165 iter: 27 01:28:39 -7.43 -4.60 -502.006177 2 1 +4.1144 Converged after 27 iterations. Dipole moment: (-75.206209, -44.310139, 0.071036) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.115240) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001400) 1 O ( 0.000000, 0.000000, 0.024558) 2 O ( 0.000000, 0.000000, -0.009254) 3 O ( 0.000000, 0.000000, -0.009248) 4 O ( 0.000000, 0.000000, -0.006091) 5 O ( 0.000000, 0.000000, 0.001455) 6 O ( 0.000000, 0.000000, -0.001067) 7 O ( 0.000000, 0.000000, -0.000999) 8 O ( 0.000000, 0.000000, 0.002356) 9 O ( 0.000000, 0.000000, 0.083205) 10 O ( 0.000000, 0.000000, 0.002432) 11 O ( 0.000000, 0.000000, 0.001927) 12 O ( 0.000000, 0.000000, -0.113334) 13 O ( 0.000000, 0.000000, 0.024172) 14 O ( 0.000000, 0.000000, -0.001436) 15 O ( 0.000000, 0.000000, 0.024564) 16 O ( 0.000000, 0.000000, -0.008799) 17 O ( 0.000000, 0.000000, -0.008877) 18 O ( 0.000000, 0.000000, -0.005938) 19 O ( 0.000000, 0.000000, 0.001531) 20 O ( 0.000000, 0.000000, -0.001422) 21 O ( 0.000000, 0.000000, -0.001479) 22 O ( 0.000000, 0.000000, 0.001652) 23 O ( 0.000000, 0.000000, 0.082417) 24 O ( 0.000000, 0.000000, 0.001960) 25 O ( 0.000000, 0.000000, 0.000841) 26 O ( 0.000000, 0.000000, -0.110528) 27 O ( 0.000000, 0.000000, 0.020219) 28 O ( 0.000000, 0.000000, 0.022685) 29 O ( 0.000000, 0.000000, -0.003124) 30 O ( 0.000000, 0.000000, 0.024205) 31 O ( 0.000000, 0.000000, -0.008801) 32 O ( 0.000000, 0.000000, -0.008880) 33 O ( 0.000000, 0.000000, -0.004218) 34 O ( 0.000000, 0.000000, -0.000666) 35 O ( 0.000000, 0.000000, -0.001424) 36 O ( 0.000000, 0.000000, -0.001479) 37 O ( 0.000000, 0.000000, 0.004896) 38 O ( 0.000000, 0.000000, 0.087194) 39 O ( 0.000000, 0.000000, 0.001952) 40 O ( 0.000000, 0.000000, 0.000857) 41 O ( 0.000000, 0.000000, 0.019478) 42 O ( 0.000000, 0.000000, 0.022527) 43 O ( 0.000000, 0.000000, 0.139859) 44 O ( 0.000000, 0.000000, 0.139868) 45 O ( 0.000000, 0.000000, 0.139335) 46 Ru ( 0.000000, 0.000000, -0.136811) 47 Ru ( 0.000000, 0.000000, 0.573904) 48 Ru ( 0.000000, 0.000000, -0.105643) 49 Ru ( 0.000000, 0.000000, 0.005399) 50 Ru ( 0.000000, 0.000000, 0.117123) 51 Ru ( 0.000000, 0.000000, 0.031963) 52 Ru ( 0.000000, 0.000000, -0.895054) 53 Ru ( 0.000000, 0.000000, -0.136785) 54 Ru ( 0.000000, 0.000000, 0.572128) 55 Ru ( 0.000000, 0.000000, -0.105536) 56 Ru ( 0.000000, 0.000000, 0.009994) 57 Ru ( 0.000000, 0.000000, 0.117216) 58 Ru ( 0.000000, 0.000000, 0.068830) 59 Ru ( 0.000000, 0.000000, -0.318911) 60 Ru ( 0.000000, 0.000000, -0.127557) 61 Ru ( 0.000000, 0.000000, 0.572187) 62 Ru ( 0.000000, 0.000000, -0.106854) 63 Ru ( 0.000000, 0.000000, 0.010031) 64 Ru ( 0.000000, 0.000000, 0.023080) 65 Ru ( 0.000000, 0.000000, 0.071313) 66 Ru ( 0.000000, 0.000000, -0.324935) 67 Ni ( 0.000000, 0.000000, 1.158036) 68 Ni ( 0.000000, 0.000000, 1.107436) 69 O ( 0.000000, 0.000000, 0.031730) 70 Ni ( 0.000000, 0.000000, 1.121850) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +391.452356 Potential: -536.099813 External: +0.000000 XC: -379.303007 Entropy (-ST): -1.580083 Local: +22.734329 -------------------------- Free energy: -502.796218 Extrapolated: -502.006177 Dipole-layer corrected work functions: 5.645895, 5.430377 eV Spin contamination: 2.985506 electrons Fermi level: -5.53814 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.73691 0.29317 -5.51568 0.14803 0 332 -5.69508 0.27590 -5.49276 0.12949 0 333 -5.67409 0.26523 -5.43617 0.08836 0 334 -5.64643 0.24902 -5.41024 0.07257 1 331 -5.68092 0.26886 -5.49236 0.12917 1 332 -5.66749 0.26158 -5.44356 0.09325 1 333 -5.63761 0.24334 -5.43383 0.08686 1 334 -5.56707 0.19061 -5.40679 0.07063 No gap Forces in eV/Ang: 0 O -0.00306 0.00415 -0.32205 1 O 0.00156 0.00426 0.44929 2 O -0.46740 -0.00002 -0.66733 3 O 0.46924 -0.00003 -0.66705 4 O 0.02494 0.01574 0.13158 5 O -0.05060 0.09096 0.32938 6 O -0.03861 0.00043 -0.05768 7 O 0.03508 0.00046 -0.07556 8 O -0.10033 -0.11965 -0.06157 9 O 0.05181 -0.13651 0.17576 10 O -0.05286 0.00139 0.17522 11 O 0.07842 -0.00198 0.09068 12 O -0.24278 0.31357 0.07290 13 O 0.09136 0.03023 0.43803 14 O -0.00324 -0.00426 -0.32209 15 O 0.00160 -0.00430 0.44882 16 O -0.47347 -0.00203 -0.66544 17 O 0.47296 -0.00303 -0.66591 18 O 0.02493 -0.01656 0.12806 19 O -0.04989 -0.09171 0.32878 20 O -0.04303 0.00263 -0.06555 21 O 0.04334 0.00894 -0.07003 22 O -0.10191 0.11089 -0.05149 23 O 0.04882 0.13199 0.18566 24 O 0.05668 0.07420 0.04920 25 O 0.01471 0.09498 0.01410 26 O -0.24668 -0.32298 0.07937 27 O 0.15949 0.12499 0.78938 28 O -0.12101 0.02395 0.72735 29 O -0.00047 0.00012 -0.32919 30 O -0.00401 -0.00023 0.45346 31 O -0.47357 0.00203 -0.66554 32 O 0.47294 0.00307 -0.66598 33 O -0.00642 0.00095 0.04548 34 O -0.04931 0.00115 0.25272 35 O -0.04240 -0.00291 -0.06582 36 O 0.04262 -0.00925 -0.07046 37 O 0.01381 0.00263 -0.21190 38 O 0.03522 0.00111 0.25311 39 O 0.05652 -0.07469 0.05081 40 O 0.01565 -0.09133 0.01783 41 O 0.15851 -0.09363 0.78313 42 O -0.12318 -0.00096 0.71507 43 O -0.00045 -0.00373 1.52232 44 O -0.00039 0.00361 1.52227 45 O 0.00041 0.00003 1.52155 46 Ru -0.00233 -0.00226 1.64060 47 Ru -0.00247 0.00035 -2.46623 48 Ru -0.00706 -0.00981 0.46711 49 Ru 0.03051 -0.00048 -0.33836 50 Ru 0.00972 0.08167 -0.38880 51 Ru 0.01461 0.00142 -0.81310 52 Ru -0.02493 -0.02585 0.57519 53 Ru -0.00234 0.00220 1.64045 54 Ru 0.00095 -0.00135 -2.46389 55 Ru -0.00742 0.01003 0.46900 56 Ru 0.01198 0.02402 -0.33598 57 Ru 0.00856 -0.07780 -0.39443 58 Ru 0.01394 0.13352 -0.80891 59 Ru -0.02246 -0.25314 -0.21013 60 Ru -0.00097 0.00004 1.64256 61 Ru 0.00106 0.00108 -2.46413 62 Ru 0.01370 0.00098 0.54102 63 Ru 0.01219 -0.02386 -0.33532 64 Ru 0.02470 -0.00022 -0.04804 65 Ru 0.01186 -0.12545 -0.79693 66 Ru -0.01743 0.27650 -0.20852 67 Ni 0.12293 0.01216 -1.05224 68 Ni 0.09002 0.07637 -0.59299 69 O 0.01497 -0.07264 0.36918 70 Ni 0.09507 -0.13563 -0.57814 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu 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 3.193976 -0.002613 20.167496 ( 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 0.047002 0.002736 23.355695 ( 0.0000, 0.0000, 0.0000) 9 O 3.185654 0.001054 22.636901 ( 0.0000, 0.0000, 0.0000) 10 O 1.242461 1.554340 21.397537 ( 0.0000, 0.0000, 0.0000) 11 O 5.150547 1.554240 21.425057 ( 0.0000, 0.0000, 0.0000) 12 O 0.092876 0.013057 25.828583 ( 0.0000, 0.0000, 0.0000) 13 O 4.503549 1.555201 24.687333 ( 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 3.193907 3.111497 20.167724 ( 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 0.044434 3.108164 23.354727 ( 0.0000, 0.0000, 0.0000) 23 O 3.186914 3.108664 22.633278 ( 0.0000, 0.0000, 0.0000) 24 O 1.232525 4.670558 21.411713 ( 0.0000, 0.0000, 0.0000) 25 O 5.151943 4.659795 21.429652 ( 0.0000, 0.0000, 0.0000) 26 O 0.089674 3.099320 25.832479 ( 0.0000, 0.0000, 0.0000) 27 O 4.518705 4.668391 24.727068 ( 0.0000, 0.0000, 0.0000) 28 O 1.943167 4.698019 24.737961 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200864 6.217425 20.177336 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009081 6.217532 23.391709 ( 0.0000, 0.0000, 0.0000) 38 O 3.196034 6.217645 22.641703 ( 0.0000, 0.0000, 0.0000) 39 O 1.232635 7.764585 21.411724 ( 0.0000, 0.0000, 0.0000) 40 O 5.151786 7.775334 21.429837 ( 0.0000, 0.0000, 0.0000) 41 O 4.519361 7.765765 24.728577 ( 0.0000, 0.0000, 0.0000) 42 O 1.942565 7.738386 24.740121 ( 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 -0.000036 -0.010798 21.410891 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194923 1.553842 21.478024 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.057013 1.557359 24.733021 ( 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 -0.000080 3.119622 21.410470 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.192308 4.661407 21.481669 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.035392 4.605299 24.596632 ( 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 -0.007805 6.217539 21.409408 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.192283 7.774028 21.482164 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.034801 7.829367 24.595597 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.225368 6.218223 24.638554 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.229718 3.118242 24.612853 ( 0.0000, 0.0000, 2.8000) 69 O 1.997470 1.560849 24.696705 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.227469 0.001395 24.612477 ( 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 01:31:08 -1.60 +inf -502.769413 4 1 +4.0201 iter: 2 01:32:11 -1.70 -2.29 -539.199207 36 1 +0.7198 iter: 3 01:33:13 -1.91 -1.37 -502.265944 4 1 +3.2416 iter: 4 01:34:16 -2.49 -2.30 -502.303708 3 1 +3.8202 iter: 5 01:35:18 -3.16 -2.55 -502.216623 3 1 +3.9543 iter: 6 01:36:22 -3.63 -2.87 -502.198672 3 1 +3.9920 iter: 7 01:37:24 -4.03 -3.06 -502.197830 3 1 +4.0004 iter: 8 01:38:26 -4.17 -3.10 -502.196218 3 1 +4.0077 iter: 9 01:39:29 -4.06 -3.22 -502.194546 3 1 +4.0232 iter: 10 01:40:31 -4.34 -3.36 -502.191562 3 1 +4.0140 iter: 11 01:41:34 -4.61 -3.52 -502.191841 2 1 +4.0371 iter: 12 01:42:36 -4.98 -3.53 -502.209784 2 1 +4.0089 iter: 13 01:43:39 -4.95 -3.11 -502.191591 2 1 +4.0070 iter: 14 01:44:41 -5.42 -3.76 -502.192604 2 1 +4.0218 iter: 15 01:45:44 -5.64 -3.77 -502.192849 2 1 +4.0219 iter: 16 01:46:47 -5.63 -3.85 -502.193548 2 1 +4.0135 iter: 17 01:47:50 -5.75 -4.03 -502.194309 2 1 +4.0170 iter: 18 01:48:52 -6.10 -4.12 -502.191919 2 1 +4.0158 iter: 19 01:49:55 -5.94 -3.65 -502.193956 2 1 +4.0127 iter: 20 01:50:58 -6.35 -4.16 -502.193964 2 1 +4.0153 iter: 21 01:52:01 -6.63 -4.27 -502.193761 2 1 +4.0133 iter: 22 01:53:03 -6.99 -4.31 -502.193669 2 1 +4.0119 iter: 23 01:54:06 -7.29 -4.29 -502.193927 2 1 +4.0128 iter: 24 01:55:09 -7.07 -4.33 -502.193988 2 1 +4.0107 iter: 25 01:56:10 -6.29 -4.33 -502.197903 2 1 +4.0009 iter: 26 01:57:13 -6.15 -3.59 -502.194627 2 1 +4.0049 iter: 27 01:58:15 -6.66 -4.70 -502.194461 2 1 +4.0064 iter: 28 01:59:18 -6.93 -4.77 -502.194702 2 1 +4.0073 iter: 29 02:00:22 -7.34 -4.84 -502.194871 2 1 +4.0063 iter: 30 02:01:24 -7.65 -4.88 -502.195059 2 1 +4.0058 Converged after 30 iterations. Dipole moment: (-74.581020, -43.482586, 0.043086) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.007166) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001370) 1 O ( 0.000000, 0.000000, 0.024780) 2 O ( 0.000000, 0.000000, -0.009403) 3 O ( 0.000000, 0.000000, -0.009389) 4 O ( 0.000000, 0.000000, -0.007478) 5 O ( 0.000000, 0.000000, 0.000845) 6 O ( 0.000000, 0.000000, -0.001126) 7 O ( 0.000000, 0.000000, -0.001071) 8 O ( 0.000000, 0.000000, 0.001592) 9 O ( 0.000000, 0.000000, 0.078427) 10 O ( 0.000000, 0.000000, 0.002362) 11 O ( 0.000000, 0.000000, 0.001671) 12 O ( 0.000000, 0.000000, -0.112309) 13 O ( 0.000000, 0.000000, 0.025036) 14 O ( 0.000000, 0.000000, -0.001408) 15 O ( 0.000000, 0.000000, 0.024786) 16 O ( 0.000000, 0.000000, -0.008881) 17 O ( 0.000000, 0.000000, -0.008944) 18 O ( 0.000000, 0.000000, -0.007322) 19 O ( 0.000000, 0.000000, 0.000941) 20 O ( 0.000000, 0.000000, -0.001458) 21 O ( 0.000000, 0.000000, -0.001513) 22 O ( 0.000000, 0.000000, 0.000693) 23 O ( 0.000000, 0.000000, 0.077492) 24 O ( 0.000000, 0.000000, 0.001105) 25 O ( 0.000000, 0.000000, 0.000179) 26 O ( 0.000000, 0.000000, -0.109744) 27 O ( 0.000000, 0.000000, 0.019589) 28 O ( 0.000000, 0.000000, 0.021831) 29 O ( 0.000000, 0.000000, -0.002899) 30 O ( 0.000000, 0.000000, 0.024493) 31 O ( 0.000000, 0.000000, -0.008883) 32 O ( 0.000000, 0.000000, -0.008947) 33 O ( 0.000000, 0.000000, -0.005777) 34 O ( 0.000000, 0.000000, -0.001009) 35 O ( 0.000000, 0.000000, -0.001460) 36 O ( 0.000000, 0.000000, -0.001518) 37 O ( 0.000000, 0.000000, 0.003936) 38 O ( 0.000000, 0.000000, 0.081747) 39 O ( 0.000000, 0.000000, 0.001092) 40 O ( 0.000000, 0.000000, 0.000195) 41 O ( 0.000000, 0.000000, 0.018681) 42 O ( 0.000000, 0.000000, 0.021516) 43 O ( 0.000000, 0.000000, 0.139467) 44 O ( 0.000000, 0.000000, 0.139485) 45 O ( 0.000000, 0.000000, 0.139039) 46 Ru ( 0.000000, 0.000000, -0.138771) 47 Ru ( 0.000000, 0.000000, 0.572823) 48 Ru ( 0.000000, 0.000000, -0.102858) 49 Ru ( 0.000000, 0.000000, 0.004616) 50 Ru ( 0.000000, 0.000000, 0.111460) 51 Ru ( 0.000000, 0.000000, 0.015706) 52 Ru ( 0.000000, 0.000000, -0.952615) 53 Ru ( 0.000000, 0.000000, -0.138710) 54 Ru ( 0.000000, 0.000000, 0.570972) 55 Ru ( 0.000000, 0.000000, -0.102660) 56 Ru ( 0.000000, 0.000000, 0.007637) 57 Ru ( 0.000000, 0.000000, 0.112183) 58 Ru ( 0.000000, 0.000000, 0.049879) 59 Ru ( 0.000000, 0.000000, -0.302940) 60 Ru ( 0.000000, 0.000000, -0.126162) 61 Ru ( 0.000000, 0.000000, 0.571105) 62 Ru ( 0.000000, 0.000000, -0.104640) 63 Ru ( 0.000000, 0.000000, 0.007804) 64 Ru ( 0.000000, 0.000000, 0.017076) 65 Ru ( 0.000000, 0.000000, 0.053443) 66 Ru ( 0.000000, 0.000000, -0.306130) 67 Ni ( 0.000000, 0.000000, 1.166532) 68 Ni ( 0.000000, 0.000000, 1.117560) 69 O ( 0.000000, 0.000000, 0.032399) 70 Ni ( 0.000000, 0.000000, 1.128153) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +395.963589 Potential: -539.831940 External: +0.000000 XC: -380.209703 Entropy (-ST): -1.565461 Local: +22.665725 -------------------------- Free energy: -502.977790 Extrapolated: -502.195059 Dipole-layer corrected work functions: 5.646271, 5.515552 eV Spin contamination: 3.026068 electrons Fermi level: -5.58091 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.79767 0.29910 -5.55453 0.14481 0 332 -5.73428 0.27418 -5.53531 0.12931 0 333 -5.72550 0.26979 -5.47495 0.08579 0 334 -5.66708 0.23433 -5.45267 0.07238 1 331 -5.72555 0.26981 -5.53593 0.12980 1 332 -5.70745 0.25998 -5.49950 0.10234 1 333 -5.68454 0.24605 -5.47615 0.08656 1 334 -5.59972 0.18229 -5.45078 0.07131 No gap Forces in eV/Ang: 0 O -0.00298 0.00279 -0.32317 1 O 0.00150 0.00401 0.44943 2 O -0.46662 -0.00004 -0.66792 3 O 0.46839 -0.00003 -0.66770 4 O 0.02276 0.02502 0.09368 5 O -0.04592 0.08297 0.28307 6 O -0.03976 0.00043 -0.05314 7 O 0.03684 0.00046 -0.06944 8 O -0.06935 -0.00441 -0.05324 9 O 0.05258 -0.08101 0.25687 10 O -0.05573 0.00189 0.15925 11 O 0.07662 -0.00170 0.06278 12 O -0.21092 0.39277 0.01101 13 O -0.02073 0.02700 0.29801 14 O -0.00315 -0.00285 -0.32328 15 O 0.00156 -0.00402 0.44873 16 O -0.47403 -0.00231 -0.66583 17 O 0.47353 -0.00323 -0.66636 18 O 0.02315 -0.02634 0.08969 19 O -0.04505 -0.08379 0.28154 20 O -0.04339 0.00282 -0.06240 21 O 0.04408 0.00783 -0.06670 22 O -0.06134 -0.00402 -0.05622 23 O 0.05314 0.07613 0.29275 24 O 0.07246 0.05460 0.01629 25 O -0.00504 0.08860 -0.01487 26 O -0.19455 -0.40526 0.00092 27 O 0.02495 0.13194 0.58834 28 O -0.01687 0.00709 0.51333 29 O -0.00055 0.00013 -0.32595 30 O -0.00338 -0.00032 0.45005 31 O -0.47414 0.00232 -0.66591 32 O 0.47352 0.00327 -0.66643 33 O 0.00043 0.00218 -0.01917 34 O -0.04581 0.00142 0.22673 35 O -0.04279 -0.00307 -0.06266 36 O 0.04336 -0.00814 -0.06712 37 O 0.02964 0.00428 -0.24806 38 O 0.02695 0.00022 0.29627 39 O 0.07227 -0.05520 0.01798 40 O -0.00342 -0.08401 -0.01094 41 O 0.02784 -0.10064 0.58537 42 O -0.01347 0.00880 0.51130 43 O -0.00038 -0.00364 1.52034 44 O -0.00033 0.00349 1.52028 45 O 0.00042 0.00005 1.51971 46 Ru -0.00217 -0.00212 1.63994 47 Ru -0.00224 0.00039 -2.46453 48 Ru -0.00715 -0.00831 0.44410 49 Ru 0.02826 -0.00065 -0.36126 50 Ru 0.01023 0.10671 -0.33409 51 Ru -0.01333 0.00376 -0.84556 52 Ru -0.09555 -0.02911 0.65790 53 Ru -0.00218 0.00209 1.63983 54 Ru 0.00090 -0.00120 -2.46224 55 Ru -0.00754 0.00844 0.44580 56 Ru 0.01194 0.02818 -0.34872 57 Ru 0.00889 -0.10419 -0.33582 58 Ru 0.00053 0.14678 -0.83919 59 Ru -0.02034 -0.07628 0.03656 60 Ru -0.00093 0.00000 1.64182 61 Ru 0.00100 0.00090 -2.46263 62 Ru 0.01120 0.00118 0.51293 63 Ru 0.01219 -0.02796 -0.34786 64 Ru 0.02376 -0.00019 -0.01007 65 Ru -0.00126 -0.14084 -0.82882 66 Ru -0.01236 0.10038 0.04130 67 Ni 0.08142 0.01240 -0.66711 68 Ni 0.11449 0.00302 -0.29505 69 O 0.04235 -0.00834 0.22203 70 Ni 0.12736 -0.09286 -0.27840 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu 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 3.194641 -0.002444 20.168257 ( 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 0.042629 -0.001412 23.351408 ( 0.0000, 0.0000, 0.0000) 9 O 3.187122 -0.004700 22.630065 ( 0.0000, 0.0000, 0.0000) 10 O 1.241106 1.554382 21.401853 ( 0.0000, 0.0000, 0.0000) 11 O 5.152335 1.554193 21.426535 ( 0.0000, 0.0000, 0.0000) 12 O 0.083065 0.021214 25.835503 ( 0.0000, 0.0000, 0.0000) 13 O 4.508859 1.555739 24.706578 ( 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 3.194577 3.111323 20.168419 ( 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 0.039844 3.112486 23.350252 ( 0.0000, 0.0000, 0.0000) 23 O 3.188608 3.114483 22.626795 ( 0.0000, 0.0000, 0.0000) 24 O 1.233482 4.672617 21.412180 ( 0.0000, 0.0000, 0.0000) 25 O 5.152846 4.662796 21.428786 ( 0.0000, 0.0000, 0.0000) 26 O 0.079582 3.091377 25.839260 ( 0.0000, 0.0000, 0.0000) 27 O 4.528648 4.674984 24.757699 ( 0.0000, 0.0000, 0.0000) 28 O 1.935198 4.700225 24.765400 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200393 6.217471 20.175715 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009227 6.217557 23.390810 ( 0.0000, 0.0000, 0.0000) 38 O 3.197056 6.217735 22.637628 ( 0.0000, 0.0000, 0.0000) 39 O 1.233590 7.762512 21.412232 ( 0.0000, 0.0000, 0.0000) 40 O 5.152715 7.772432 21.429080 ( 0.0000, 0.0000, 0.0000) 41 O 4.529572 7.759748 24.759060 ( 0.0000, 0.0000, 0.0000) 42 O 1.934489 7.736751 24.767470 ( 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 0.000174 -0.011063 21.402955 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196407 1.553873 21.468764 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.058639 1.557185 24.745031 ( 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 0.000084 3.119941 21.402482 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.193417 4.663384 21.470503 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.035956 4.594585 24.586125 ( 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 -0.006782 6.217533 21.408594 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193360 7.772208 21.471252 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035443 7.840629 24.585090 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229659 6.218522 24.598786 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.230199 3.121878 24.586729 ( 0.0000, 0.0000, 2.8000) 69 O 1.998314 1.557645 24.712478 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.227799 -0.002687 24.586588 ( 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 02:03:54 -1.58 +inf -502.607598 3 1 +4.1734 iter: 2 02:04:57 -1.94 -2.46 -518.067492 4 1 +3.3341 iter: 3 02:06:00 -2.14 -1.51 -502.395522 3 1 +3.6605 iter: 4 02:07:03 -2.74 -2.38 -502.450177 3 1 +3.8856 iter: 5 02:08:05 -3.33 -2.57 -502.341184 3 1 +3.8906 iter: 6 02:09:08 -3.80 -2.91 -502.326216 3 1 +3.8919 iter: 7 02:10:11 -4.17 -3.11 -502.324460 3 1 +3.8820 iter: 8 02:11:14 -4.26 -3.16 -502.333600 3 1 +3.8798 iter: 9 02:12:17 -4.18 -3.07 -502.323535 3 1 +3.9257 iter: 10 02:13:20 -4.48 -3.27 -502.331153 3 1 +3.8656 iter: 11 02:14:27 -4.48 -3.12 -502.318917 3 1 +3.8707 iter: 12 02:15:30 -4.81 -3.64 -502.329815 2 1 +3.8907 iter: 13 02:16:32 -4.94 -3.29 -502.319888 3 1 +3.8686 iter: 14 02:17:35 -5.53 -3.67 -502.321924 2 1 +3.8779 iter: 15 02:18:38 -5.71 -3.82 -502.321363 2 1 +3.8723 iter: 16 02:19:40 -5.55 -3.92 -502.321925 3 1 +3.8643 iter: 17 02:20:42 -6.02 -3.96 -502.321881 2 1 +3.8715 iter: 18 02:21:45 -5.82 -3.98 -502.321129 2 1 +3.8607 iter: 19 02:22:47 -6.25 -4.12 -502.321968 2 1 +3.8610 iter: 20 02:23:50 -6.66 -4.16 -502.321391 2 1 +3.8577 iter: 21 02:24:52 -6.63 -4.23 -502.321553 2 1 +3.8566 iter: 22 02:25:55 -6.74 -4.28 -502.321932 2 1 +3.8557 iter: 23 02:26:58 -6.97 -4.43 -502.322001 2 1 +3.8526 iter: 24 02:28:01 -7.01 -4.55 -502.322558 2 1 +3.8531 iter: 25 02:29:03 -7.38 -4.62 -502.322095 2 1 +3.8513 iter: 26 02:30:06 -7.53 -4.44 -502.322395 2 1 +3.8499 Converged after 26 iterations. Dipole moment: (-73.807985, -43.102303, 0.016657) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.857682) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001109) 1 O ( 0.000000, 0.000000, 0.025051) 2 O ( 0.000000, 0.000000, -0.009525) 3 O ( 0.000000, 0.000000, -0.009503) 4 O ( 0.000000, 0.000000, -0.008423) 5 O ( 0.000000, 0.000000, 0.000088) 6 O ( 0.000000, 0.000000, -0.001230) 7 O ( 0.000000, 0.000000, -0.001176) 8 O ( 0.000000, 0.000000, 0.001518) 9 O ( 0.000000, 0.000000, 0.075783) 10 O ( 0.000000, 0.000000, 0.002036) 11 O ( 0.000000, 0.000000, 0.001225) 12 O ( 0.000000, 0.000000, -0.115488) 13 O ( 0.000000, 0.000000, 0.026659) 14 O ( 0.000000, 0.000000, -0.001147) 15 O ( 0.000000, 0.000000, 0.025059) 16 O ( 0.000000, 0.000000, -0.008941) 17 O ( 0.000000, 0.000000, -0.008988) 18 O ( 0.000000, 0.000000, -0.008296) 19 O ( 0.000000, 0.000000, 0.000182) 20 O ( 0.000000, 0.000000, -0.001508) 21 O ( 0.000000, 0.000000, -0.001556) 22 O ( 0.000000, 0.000000, 0.000554) 23 O ( 0.000000, 0.000000, 0.074906) 24 O ( 0.000000, 0.000000, 0.000199) 25 O ( 0.000000, 0.000000, -0.000598) 26 O ( 0.000000, 0.000000, -0.113217) 27 O ( 0.000000, 0.000000, 0.016009) 28 O ( 0.000000, 0.000000, 0.018051) 29 O ( 0.000000, 0.000000, -0.002294) 30 O ( 0.000000, 0.000000, 0.024843) 31 O ( 0.000000, 0.000000, -0.008941) 32 O ( 0.000000, 0.000000, -0.008989) 33 O ( 0.000000, 0.000000, -0.006986) 34 O ( 0.000000, 0.000000, -0.001415) 35 O ( 0.000000, 0.000000, -0.001510) 36 O ( 0.000000, 0.000000, -0.001562) 37 O ( 0.000000, 0.000000, 0.003039) 38 O ( 0.000000, 0.000000, 0.077899) 39 O ( 0.000000, 0.000000, 0.000185) 40 O ( 0.000000, 0.000000, -0.000581) 41 O ( 0.000000, 0.000000, 0.015115) 42 O ( 0.000000, 0.000000, 0.017760) 43 O ( 0.000000, 0.000000, 0.139196) 44 O ( 0.000000, 0.000000, 0.139217) 45 O ( 0.000000, 0.000000, 0.138947) 46 Ru ( 0.000000, 0.000000, -0.140411) 47 Ru ( 0.000000, 0.000000, 0.572825) 48 Ru ( 0.000000, 0.000000, -0.100203) 49 Ru ( 0.000000, 0.000000, 0.004892) 50 Ru ( 0.000000, 0.000000, 0.104373) 51 Ru ( 0.000000, 0.000000, 0.005214) 52 Ru ( 0.000000, 0.000000, -1.009741) 53 Ru ( 0.000000, 0.000000, -0.140364) 54 Ru ( 0.000000, 0.000000, 0.571519) 55 Ru ( 0.000000, 0.000000, -0.099933) 56 Ru ( 0.000000, 0.000000, 0.006704) 57 Ru ( 0.000000, 0.000000, 0.105689) 58 Ru ( 0.000000, 0.000000, 0.037283) 59 Ru ( 0.000000, 0.000000, -0.304219) 60 Ru ( 0.000000, 0.000000, -0.124474) 61 Ru ( 0.000000, 0.000000, 0.571696) 62 Ru ( 0.000000, 0.000000, -0.103087) 63 Ru ( 0.000000, 0.000000, 0.007040) 64 Ru ( 0.000000, 0.000000, 0.011206) 65 Ru ( 0.000000, 0.000000, 0.040973) 66 Ru ( 0.000000, 0.000000, -0.304795) 67 Ni ( 0.000000, 0.000000, 1.160824) 68 Ni ( 0.000000, 0.000000, 1.128433) 69 O ( 0.000000, 0.000000, 0.034546) 70 Ni ( 0.000000, 0.000000, 1.136061) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +399.745381 Potential: -542.966338 External: +0.000000 XC: -380.922451 Entropy (-ST): -1.557808 Local: +22.599917 -------------------------- Free energy: -503.101299 Extrapolated: -502.322395 Dipole-layer corrected work functions: 5.646337, 5.595801 eV Spin contamination: 3.122775 electrons Fermi level: -5.62107 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.84097 0.30006 -5.58485 0.13681 0 332 -5.77751 0.27566 -5.57476 0.12875 0 333 -5.76631 0.27013 -5.51200 0.08383 0 334 -5.68791 0.22038 -5.49211 0.07197 1 331 -5.76713 0.27054 -5.58226 0.13472 1 332 -5.74440 0.25813 -5.54789 0.10827 1 333 -5.72984 0.24932 -5.51367 0.08488 1 334 -5.63905 0.18161 -5.49169 0.07174 No gap Forces in eV/Ang: 0 O -0.00278 0.00009 -0.32304 1 O 0.00129 0.00383 0.44304 2 O -0.46619 -0.00004 -0.66823 3 O 0.46783 -0.00003 -0.66807 4 O 0.01993 0.03093 0.02333 5 O -0.04026 0.07770 0.22381 6 O -0.04113 0.00038 -0.04606 7 O 0.03873 0.00042 -0.06033 8 O -0.05130 0.09261 -0.08888 9 O 0.05305 -0.02996 0.23316 10 O -0.03752 0.00215 0.11081 11 O 0.05556 -0.00128 0.01344 12 O -0.14474 0.38425 -0.02387 13 O -0.13672 0.02247 0.09448 14 O -0.00292 -0.00024 -0.32314 15 O 0.00137 -0.00382 0.44219 16 O -0.47489 -0.00265 -0.66605 17 O 0.47444 -0.00344 -0.66661 18 O 0.02077 -0.03247 0.01958 19 O -0.03935 -0.07875 0.22139 20 O -0.04356 0.00218 -0.05647 21 O 0.04451 0.00600 -0.06041 22 O -0.03706 -0.09744 -0.09688 23 O 0.04319 0.01248 0.27355 24 O 0.07423 0.02372 -0.02663 25 O -0.02018 0.07508 -0.05629 26 O -0.14073 -0.38721 -0.02354 27 O -0.05684 0.09087 0.31357 28 O 0.08536 -0.02806 0.27727 29 O -0.00054 0.00019 -0.32151 30 O -0.00288 -0.00039 0.44089 31 O -0.47499 0.00266 -0.66612 32 O 0.47443 0.00348 -0.66667 33 O 0.00770 0.00334 -0.11186 34 O -0.04167 0.00149 0.20579 35 O -0.04302 -0.00236 -0.05674 36 O 0.04383 -0.00624 -0.06086 37 O 0.03923 0.00592 -0.20768 38 O 0.02381 -0.00108 0.20443 39 O 0.07351 -0.02416 -0.02450 40 O -0.01773 -0.07017 -0.05225 41 O -0.06669 -0.05918 0.30733 42 O 0.08707 0.02411 0.27504 43 O -0.00032 -0.00351 1.52037 44 O -0.00028 0.00333 1.52030 45 O 0.00039 0.00007 1.51973 46 Ru -0.00193 -0.00191 1.64082 47 Ru -0.00198 0.00039 -2.46048 48 Ru -0.00644 -0.00595 0.40772 49 Ru 0.02502 -0.00064 -0.39008 50 Ru 0.00938 0.10106 -0.19952 51 Ru -0.03377 0.00751 -0.69822 52 Ru -0.13268 -0.02288 0.61244 53 Ru -0.00194 0.00190 1.64070 54 Ru 0.00082 -0.00107 -2.45902 55 Ru -0.00690 0.00601 0.40903 56 Ru 0.01148 0.03469 -0.36504 57 Ru 0.00794 -0.09884 -0.19833 58 Ru -0.00668 0.11854 -0.69698 59 Ru -0.01151 0.10210 0.22251 60 Ru -0.00090 -0.00002 1.64306 61 Ru 0.00091 0.00079 -2.45952 62 Ru 0.00918 0.00133 0.46027 63 Ru 0.01180 -0.03442 -0.36402 64 Ru 0.02361 0.00018 0.03025 65 Ru -0.00806 -0.11826 -0.69354 66 Ru -0.00203 -0.08324 0.23063 67 Ni 0.01858 0.00920 -0.29529 68 Ni 0.11455 -0.06416 0.02046 69 O 0.05778 0.01337 0.10419 70 Ni 0.13090 -0.03511 0.03731 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu 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 3.195461 -0.001823 20.168084 ( 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 0.038129 -0.002707 23.345711 ( 0.0000, 0.0000, 0.0000) 9 O 3.189155 -0.009721 22.625872 ( 0.0000, 0.0000, 0.0000) 10 O 1.239638 1.554452 21.406522 ( 0.0000, 0.0000, 0.0000) 11 O 5.154378 1.554140 21.427308 ( 0.0000, 0.0000, 0.0000) 12 O 0.072994 0.033426 25.841331 ( 0.0000, 0.0000, 0.0000) 13 O 4.510494 1.556445 24.722992 ( 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 3.195418 3.110677 20.168142 ( 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 0.035407 3.113938 23.344198 ( 0.0000, 0.0000, 0.0000) 23 O 3.190588 3.119174 22.623504 ( 0.0000, 0.0000, 0.0000) 24 O 1.235313 4.674378 21.411605 ( 0.0000, 0.0000, 0.0000) 25 O 5.153225 4.666337 21.426616 ( 0.0000, 0.0000, 0.0000) 26 O 0.069128 3.079454 25.845089 ( 0.0000, 0.0000, 0.0000) 27 O 4.536174 4.681774 24.786476 ( 0.0000, 0.0000, 0.0000) 28 O 1.930194 4.701458 24.791252 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200141 6.217573 20.171305 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009980 6.217677 23.388135 ( 0.0000, 0.0000, 0.0000) 38 O 3.198259 6.217789 22.634759 ( 0.0000, 0.0000, 0.0000) 39 O 1.235403 7.760736 21.411727 ( 0.0000, 0.0000, 0.0000) 40 O 5.153161 7.769049 21.427065 ( 0.0000, 0.0000, 0.0000) 41 O 4.537053 7.753886 24.787563 ( 0.0000, 0.0000, 0.0000) 42 O 1.929383 7.735717 24.793221 ( 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 0.000470 -0.010230 21.395151 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197103 1.554051 21.454081 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.057998 1.556857 24.763010 ( 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 0.000316 3.119178 21.394695 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.194285 4.666263 21.453888 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036502 4.588371 24.581645 ( 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 -0.005527 6.217536 21.408854 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194188 7.769397 21.454815 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036199 7.847505 24.580757 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.233016 6.218868 24.563119 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.232018 3.123534 24.566959 ( 0.0000, 0.0000, 2.8000) 69 O 2.000076 1.555115 24.726904 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.229728 -0.006098 24.567248 ( 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 02:32:35 -1.62 +inf -502.575530 3 1 +4.1720 iter: 2 02:33:37 -2.09 -2.57 -510.276249 3 1 +4.0764 iter: 3 02:34:40 -2.33 -1.64 -502.474689 3 1 +3.6920 iter: 4 02:35:42 -2.89 -2.42 -502.473927 3 1 +3.8729 iter: 5 02:36:45 -3.41 -2.67 -502.390975 3 1 +3.7603 iter: 6 02:37:47 -3.90 -3.07 -502.391018 3 1 +3.7266 iter: 7 02:38:50 -4.25 -3.09 -502.391223 3 1 +3.7135 iter: 8 02:39:53 -4.34 -3.13 -502.404526 3 1 +3.7476 iter: 9 02:40:55 -4.48 -3.03 -502.393970 2 1 +3.7795 iter: 10 02:41:57 -4.69 -3.29 -502.395285 3 1 +3.7145 iter: 11 02:43:00 -4.59 -3.17 -502.396115 3 1 +3.7404 iter: 12 02:44:03 -4.75 -3.25 -502.389337 3 1 +3.7216 iter: 13 02:45:05 -5.07 -3.72 -502.390895 2 1 +3.7250 iter: 14 02:46:07 -5.57 -3.69 -502.391347 2 1 +3.7269 iter: 15 02:47:09 -5.80 -3.75 -502.390156 2 1 +3.7169 iter: 16 02:48:11 -5.92 -3.96 -502.390859 2 1 +3.7154 iter: 17 02:49:14 -6.15 -3.93 -502.390815 2 1 +3.7198 iter: 18 02:50:16 -6.03 -4.05 -502.390147 2 1 +3.7067 iter: 19 02:51:19 -6.09 -4.05 -502.390890 2 1 +3.7107 iter: 20 02:52:22 -6.52 -4.17 -502.390711 2 1 +3.7089 iter: 21 02:53:24 -6.79 -4.28 -502.390562 2 1 +3.7054 iter: 22 02:54:26 -7.14 -4.30 -502.390865 2 1 +3.7062 iter: 23 02:55:29 -7.03 -4.39 -502.391015 2 1 +3.7098 iter: 24 02:56:31 -7.15 -4.30 -502.390801 2 1 +3.7038 iter: 25 02:57:34 -6.97 -4.42 -502.391381 2 1 +3.7057 iter: 26 02:58:37 -7.07 -4.35 -502.391261 2 1 +3.7040 iter: 27 02:59:39 -7.38 -4.78 -502.391252 2 1 +3.7023 iter: 28 03:00:42 -7.51 -4.84 -502.391436 2 1 +3.7020 Converged after 28 iterations. Dipole moment: (-72.901091, -43.416589, -0.004083) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.704846) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000635) 1 O ( 0.000000, 0.000000, 0.025381) 2 O ( 0.000000, 0.000000, -0.009678) 3 O ( 0.000000, 0.000000, -0.009651) 4 O ( 0.000000, 0.000000, -0.008892) 5 O ( 0.000000, 0.000000, -0.000821) 6 O ( 0.000000, 0.000000, -0.001356) 7 O ( 0.000000, 0.000000, -0.001294) 8 O ( 0.000000, 0.000000, 0.001940) 9 O ( 0.000000, 0.000000, 0.075684) 10 O ( 0.000000, 0.000000, 0.001588) 11 O ( 0.000000, 0.000000, 0.000678) 12 O ( 0.000000, 0.000000, -0.124313) 13 O ( 0.000000, 0.000000, 0.030464) 14 O ( 0.000000, 0.000000, -0.000672) 15 O ( 0.000000, 0.000000, 0.025389) 16 O ( 0.000000, 0.000000, -0.009018) 17 O ( 0.000000, 0.000000, -0.009051) 18 O ( 0.000000, 0.000000, -0.008813) 19 O ( 0.000000, 0.000000, -0.000752) 20 O ( 0.000000, 0.000000, -0.001584) 21 O ( 0.000000, 0.000000, -0.001613) 22 O ( 0.000000, 0.000000, 0.001047) 23 O ( 0.000000, 0.000000, 0.075087) 24 O ( 0.000000, 0.000000, -0.000714) 25 O ( 0.000000, 0.000000, -0.001417) 26 O ( 0.000000, 0.000000, -0.122315) 27 O ( 0.000000, 0.000000, 0.010304) 28 O ( 0.000000, 0.000000, 0.012263) 29 O ( 0.000000, 0.000000, -0.001372) 30 O ( 0.000000, 0.000000, 0.025257) 31 O ( 0.000000, 0.000000, -0.009015) 32 O ( 0.000000, 0.000000, -0.009049) 33 O ( 0.000000, 0.000000, -0.007676) 34 O ( 0.000000, 0.000000, -0.001866) 35 O ( 0.000000, 0.000000, -0.001583) 36 O ( 0.000000, 0.000000, -0.001618) 37 O ( 0.000000, 0.000000, 0.002773) 38 O ( 0.000000, 0.000000, 0.076271) 39 O ( 0.000000, 0.000000, -0.000726) 40 O ( 0.000000, 0.000000, -0.001396) 41 O ( 0.000000, 0.000000, 0.009660) 42 O ( 0.000000, 0.000000, 0.012044) 43 O ( 0.000000, 0.000000, 0.139185) 44 O ( 0.000000, 0.000000, 0.139200) 45 O ( 0.000000, 0.000000, 0.139228) 46 Ru ( 0.000000, 0.000000, -0.142270) 47 Ru ( 0.000000, 0.000000, 0.573304) 48 Ru ( 0.000000, 0.000000, -0.097106) 49 Ru ( 0.000000, 0.000000, 0.005268) 50 Ru ( 0.000000, 0.000000, 0.097660) 51 Ru ( 0.000000, 0.000000, -0.000977) 52 Ru ( 0.000000, 0.000000, -1.070008) 53 Ru ( 0.000000, 0.000000, -0.142286) 54 Ru ( 0.000000, 0.000000, 0.573340) 55 Ru ( 0.000000, 0.000000, -0.096786) 56 Ru ( 0.000000, 0.000000, 0.006483) 57 Ru ( 0.000000, 0.000000, 0.099429) 58 Ru ( 0.000000, 0.000000, 0.030587) 59 Ru ( 0.000000, 0.000000, -0.319651) 60 Ru ( 0.000000, 0.000000, -0.122634) 61 Ru ( 0.000000, 0.000000, 0.573499) 62 Ru ( 0.000000, 0.000000, -0.101589) 63 Ru ( 0.000000, 0.000000, 0.006984) 64 Ru ( 0.000000, 0.000000, 0.006872) 65 Ru ( 0.000000, 0.000000, 0.033441) 66 Ru ( 0.000000, 0.000000, -0.318044) 67 Ni ( 0.000000, 0.000000, 1.145816) 68 Ni ( 0.000000, 0.000000, 1.145271) 69 O ( 0.000000, 0.000000, 0.039200) 70 Ni ( 0.000000, 0.000000, 1.149825) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +402.165117 Potential: -545.024835 External: +0.000000 XC: -381.332621 Entropy (-ST): -1.551712 Local: +22.576759 -------------------------- Free energy: -503.167292 Extrapolated: -502.391436 Dipole-layer corrected work functions: 5.646254, 5.658642 eV Spin contamination: 3.260163 electrons Fermi level: -5.65245 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.87299 0.30024 -5.60563 0.12835 0 332 -5.81455 0.27831 -5.60094 0.12467 0 333 -5.79360 0.26800 -5.54037 0.08195 0 334 -5.70980 0.21319 -5.52317 0.07180 1 331 -5.80125 0.27193 -5.62102 0.14069 1 332 -5.77607 0.25830 -5.58312 0.11110 1 333 -5.76385 0.25096 -5.54227 0.08314 1 334 -5.66989 0.18117 -5.52496 0.07281 No gap Forces in eV/Ang: 0 O -0.00249 -0.00377 -0.32240 1 O 0.00081 0.00384 0.42923 2 O -0.46558 -0.00002 -0.66847 3 O 0.46704 -0.00001 -0.66834 4 O 0.01673 0.02962 -0.07108 5 O -0.03371 0.07779 0.16395 6 O -0.04117 0.00023 -0.03999 7 O 0.03908 0.00030 -0.05161 8 O -0.03577 0.10003 -0.06168 9 O 0.03551 0.02073 0.10174 10 O 0.00583 0.00202 0.02303 11 O 0.00849 -0.00035 -0.05410 12 O -0.09833 0.27813 0.09318 13 O -0.19984 0.01452 -0.04072 14 O -0.00258 0.00344 -0.32244 15 O 0.00091 -0.00379 0.42848 16 O -0.47517 -0.00296 -0.66646 17 O 0.47484 -0.00361 -0.66698 18 O 0.01797 -0.03017 -0.07357 19 O -0.03301 -0.07912 0.16078 20 O -0.04153 0.00040 -0.05135 21 O 0.04242 0.00332 -0.05453 22 O -0.00349 -0.10906 -0.05018 23 O 0.02725 -0.03039 0.12195 24 O 0.05624 -0.00815 -0.07085 25 O -0.02356 0.05331 -0.10200 26 O -0.09399 -0.28292 0.09590 27 O -0.11310 0.08236 0.15959 28 O 0.09783 0.02118 0.12392 29 O -0.00048 0.00025 -0.31810 30 O -0.00266 -0.00038 0.42468 31 O -0.47525 0.00297 -0.66649 32 O 0.47483 0.00362 -0.66701 33 O 0.00614 0.00340 -0.21609 34 O -0.03622 0.00138 0.19655 35 O -0.04112 -0.00038 -0.05166 36 O 0.04185 -0.00336 -0.05502 37 O 0.04547 0.00640 -0.08688 38 O 0.01961 -0.00128 0.01287 39 O 0.05490 0.00815 -0.06867 40 O -0.02021 -0.04924 -0.09837 41 O -0.12409 -0.06251 0.15096 42 O 0.10597 -0.02499 0.10978 43 O -0.00027 -0.00336 1.52060 44 O -0.00024 0.00319 1.52054 45 O 0.00031 0.00006 1.51959 46 Ru -0.00167 -0.00222 1.63917 47 Ru -0.00167 0.00028 -2.45299 48 Ru -0.00438 -0.00265 0.35068 49 Ru 0.02119 -0.00044 -0.42123 50 Ru 0.00323 0.05253 -0.00600 51 Ru -0.03480 0.00604 -0.34748 52 Ru -0.13468 -0.00582 0.40838 53 Ru -0.00168 0.00222 1.63903 54 Ru 0.00073 -0.00021 -2.45413 55 Ru -0.00484 0.00245 0.35107 56 Ru 0.01084 0.04507 -0.38421 57 Ru 0.00247 -0.04973 -0.00507 58 Ru -0.00441 0.03212 -0.36062 59 Ru -0.00406 0.18882 0.24624 60 Ru -0.00089 -0.00003 1.64261 61 Ru 0.00079 0.00004 -2.45464 62 Ru 0.00816 0.00130 0.37171 63 Ru 0.01119 -0.04476 -0.38308 64 Ru 0.02210 0.00089 0.05920 65 Ru -0.00448 -0.03846 -0.36647 66 Ru 0.00116 -0.18218 0.25446 67 Ni -0.01681 0.00318 0.13640 68 Ni 0.10419 -0.10207 0.28468 69 O 0.02852 0.03947 -0.04230 70 Ni 0.11986 0.02169 0.29785 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu 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 3.196014 -0.001125 20.166466 ( 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 0.035966 -0.001483 23.342694 ( 0.0000, 0.0000, 0.0000) 9 O 3.190407 -0.011021 22.625411 ( 0.0000, 0.0000, 0.0000) 10 O 1.239353 1.554510 21.408258 ( 0.0000, 0.0000, 0.0000) 11 O 5.155085 1.554119 21.426443 ( 0.0000, 0.0000, 0.0000) 12 O 0.067914 0.041966 25.845383 ( 0.0000, 0.0000, 0.0000) 13 O 4.507616 1.556902 24.727824 ( 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 3.196000 3.109964 20.166451 ( 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 0.033849 3.112613 23.341296 ( 0.0000, 0.0000, 0.0000) 23 O 3.191690 3.120222 22.623634 ( 0.0000, 0.0000, 0.0000) 24 O 1.236822 4.674760 21.410062 ( 0.0000, 0.0000, 0.0000) 25 O 5.152966 4.668403 21.423986 ( 0.0000, 0.0000, 0.0000) 26 O 0.063976 3.070935 25.849190 ( 0.0000, 0.0000, 0.0000) 27 O 4.536900 4.685555 24.798938 ( 0.0000, 0.0000, 0.0000) 28 O 1.930015 4.702405 24.802079 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200142 6.217666 20.165760 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.011007 6.217827 23.386243 ( 0.0000, 0.0000, 0.0000) 38 O 3.198995 6.217787 22.633149 ( 0.0000, 0.0000, 0.0000) 39 O 1.236882 7.760349 21.410245 ( 0.0000, 0.0000, 0.0000) 40 O 5.152984 7.767104 21.424549 ( 0.0000, 0.0000, 0.0000) 41 O 4.537580 7.750719 24.799774 ( 0.0000, 0.0000, 0.0000) 42 O 1.929317 7.734773 24.803749 ( 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 0.000607 -0.009279 21.392985 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196790 1.554211 21.444574 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.055575 1.556715 24.775350 ( 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 0.000420 3.118299 21.392553 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.194539 4.667513 21.443381 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036675 4.589521 24.584118 ( 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 -0.004716 6.217554 21.410044 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194432 7.768043 21.444244 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036520 7.846656 24.583416 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.233824 6.219023 24.553912 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.234306 3.122339 24.565342 ( 0.0000, 0.0000, 2.8000) 69 O 2.001098 1.554923 24.730948 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.232307 -0.006769 24.565987 ( 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 03:03:12 -2.27 +inf -502.686573 3 1 +3.4300 iter: 2 03:04:15 -2.00 -2.37 -528.074136 4 1 +4.6674 iter: 3 03:05:18 -2.05 -1.43 -502.268078 4 1 +2.7292 iter: 4 03:06:20 -2.70 -2.48 -502.388759 3 1 +3.4377 iter: 5 03:07:23 -3.17 -3.09 -502.412549 3 1 +3.5818 iter: 6 03:08:25 -3.56 -3.25 -502.415213 3 1 +3.6125 iter: 7 03:09:28 -4.09 -3.28 -502.417238 3 1 +3.6027 iter: 8 03:10:30 -4.34 -3.34 -502.458814 3 1 +3.7469 iter: 9 03:11:33 -4.56 -2.86 -502.420545 3 1 +3.6970 iter: 10 03:12:35 -4.87 -3.40 -502.417432 3 1 +3.6645 iter: 11 03:13:37 -5.10 -3.55 -502.416674 2 1 +3.6646 iter: 12 03:14:40 -5.25 -3.74 -502.416534 2 1 +3.6652 iter: 13 03:15:42 -5.36 -3.92 -502.416653 2 1 +3.6668 iter: 14 03:16:44 -5.73 -4.01 -502.416293 2 1 +3.6682 iter: 15 03:17:48 -6.25 -3.96 -502.416645 2 1 +3.6681 iter: 16 03:18:51 -6.53 -4.19 -502.417292 2 1 +3.6771 iter: 17 03:19:54 -6.88 -4.13 -502.416696 2 1 +3.6704 iter: 18 03:20:57 -7.03 -4.29 -502.417049 2 1 +3.6732 iter: 19 03:22:00 -6.73 -4.27 -502.416959 2 1 +3.6713 iter: 20 03:23:03 -6.75 -4.49 -502.416887 2 1 +3.6732 iter: 21 03:24:06 -6.91 -4.29 -502.416967 2 1 +3.6718 iter: 22 03:25:08 -7.48 -4.64 -502.417154 2 1 +3.6743 Converged after 22 iterations. Dipole moment: (-72.403966, -44.086260, -0.007965) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.669857) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000368) 1 O ( 0.000000, 0.000000, 0.025547) 2 O ( 0.000000, 0.000000, -0.009468) 3 O ( 0.000000, 0.000000, -0.009443) 4 O ( 0.000000, 0.000000, -0.008678) 5 O ( 0.000000, 0.000000, -0.001231) 6 O ( 0.000000, 0.000000, -0.001383) 7 O ( 0.000000, 0.000000, -0.001319) 8 O ( 0.000000, 0.000000, 0.002160) 9 O ( 0.000000, 0.000000, 0.076666) 10 O ( 0.000000, 0.000000, 0.001545) 11 O ( 0.000000, 0.000000, 0.000598) 12 O ( 0.000000, 0.000000, -0.129613) 13 O ( 0.000000, 0.000000, 0.034831) 14 O ( 0.000000, 0.000000, -0.000405) 15 O ( 0.000000, 0.000000, 0.025554) 16 O ( 0.000000, 0.000000, -0.008759) 17 O ( 0.000000, 0.000000, -0.008790) 18 O ( 0.000000, 0.000000, -0.008619) 19 O ( 0.000000, 0.000000, -0.001178) 20 O ( 0.000000, 0.000000, -0.001595) 21 O ( 0.000000, 0.000000, -0.001613) 22 O ( 0.000000, 0.000000, 0.001377) 23 O ( 0.000000, 0.000000, 0.076257) 24 O ( 0.000000, 0.000000, -0.000941) 25 O ( 0.000000, 0.000000, -0.001606) 26 O ( 0.000000, 0.000000, -0.127877) 27 O ( 0.000000, 0.000000, 0.008044) 28 O ( 0.000000, 0.000000, 0.009641) 29 O ( 0.000000, 0.000000, -0.000904) 30 O ( 0.000000, 0.000000, 0.025477) 31 O ( 0.000000, 0.000000, -0.008755) 32 O ( 0.000000, 0.000000, -0.008787) 33 O ( 0.000000, 0.000000, -0.007516) 34 O ( 0.000000, 0.000000, -0.001990) 35 O ( 0.000000, 0.000000, -0.001592) 36 O ( 0.000000, 0.000000, -0.001615) 37 O ( 0.000000, 0.000000, 0.002808) 38 O ( 0.000000, 0.000000, 0.076464) 39 O ( 0.000000, 0.000000, -0.000954) 40 O ( 0.000000, 0.000000, -0.001587) 41 O ( 0.000000, 0.000000, 0.007640) 42 O ( 0.000000, 0.000000, 0.009529) 43 O ( 0.000000, 0.000000, 0.137743) 44 O ( 0.000000, 0.000000, 0.137751) 45 O ( 0.000000, 0.000000, 0.137961) 46 Ru ( 0.000000, 0.000000, -0.139678) 47 Ru ( 0.000000, 0.000000, 0.568387) 48 Ru ( 0.000000, 0.000000, -0.094317) 49 Ru ( 0.000000, 0.000000, 0.004730) 50 Ru ( 0.000000, 0.000000, 0.096837) 51 Ru ( 0.000000, 0.000000, -0.001928) 52 Ru ( 0.000000, 0.000000, -1.087758) 53 Ru ( 0.000000, 0.000000, -0.139727) 54 Ru ( 0.000000, 0.000000, 0.569762) 55 Ru ( 0.000000, 0.000000, -0.094003) 56 Ru ( 0.000000, 0.000000, 0.005971) 57 Ru ( 0.000000, 0.000000, 0.098630) 58 Ru ( 0.000000, 0.000000, 0.031165) 59 Ru ( 0.000000, 0.000000, -0.328638) 60 Ru ( 0.000000, 0.000000, -0.118325) 61 Ru ( 0.000000, 0.000000, 0.569884) 62 Ru ( 0.000000, 0.000000, -0.099731) 63 Ru ( 0.000000, 0.000000, 0.006502) 64 Ru ( 0.000000, 0.000000, 0.007508) 65 Ru ( 0.000000, 0.000000, 0.033322) 66 Ru ( 0.000000, 0.000000, -0.326613) 67 Ni ( 0.000000, 0.000000, 1.136574) 68 Ni ( 0.000000, 0.000000, 1.155280) 69 O ( 0.000000, 0.000000, 0.043438) 70 Ni ( 0.000000, 0.000000, 1.158611) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +401.412355 Potential: -544.443170 External: +0.000000 XC: -381.195227 Entropy (-ST): -1.549118 Local: +22.583448 -------------------------- Free energy: -503.191713 Extrapolated: -502.417154 Dipole-layer corrected work functions: 5.647663, 5.671828 eV Spin contamination: 3.296602 electrons Fermi level: -5.65975 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.87950 0.30001 -5.61179 0.12745 0 332 -5.82194 0.27836 -5.59912 0.11764 0 333 -5.80089 0.26800 -5.54525 0.08047 0 334 -5.72183 0.21680 -5.53004 0.07156 1 331 -5.81111 0.27320 -5.62947 0.14163 1 332 -5.78577 0.25969 -5.59151 0.11191 1 333 -5.77195 0.25145 -5.54950 0.08309 1 334 -5.67692 0.18095 -5.53310 0.07329 No gap Forces in eV/Ang: 0 O -0.00241 -0.00604 -0.32076 1 O 0.00033 0.00384 0.41789 2 O -0.46535 -0.00004 -0.67075 3 O 0.46673 -0.00004 -0.67062 4 O 0.01474 0.02261 -0.11254 5 O -0.03072 0.08221 0.14414 6 O -0.04017 0.00010 -0.03811 7 O 0.03840 0.00017 -0.04811 8 O -0.02389 0.04320 0.02414 9 O 0.03096 0.02038 -0.01839 10 O 0.02610 0.00174 -0.02955 11 O -0.02249 0.00072 -0.08594 12 O -0.09119 0.14108 0.17260 13 O -0.15865 0.00225 -0.04967 14 O -0.00245 0.00576 -0.32076 15 O 0.00042 -0.00382 0.41734 16 O -0.47506 -0.00273 -0.66912 17 O 0.47481 -0.00330 -0.66956 18 O 0.01593 -0.02231 -0.11400 19 O -0.03048 -0.08330 0.14105 20 O -0.03897 -0.00119 -0.04949 21 O 0.03973 0.00135 -0.05248 22 O 0.00215 -0.04646 0.04023 23 O 0.02562 -0.02222 -0.00893 24 O 0.02908 -0.02058 -0.08169 25 O -0.01363 0.03190 -0.11656 26 O -0.07768 -0.14026 0.16254 27 O -0.09692 0.03782 0.07397 28 O 0.06383 0.02650 0.07353 29 O -0.00056 0.00024 -0.31651 30 O -0.00274 -0.00029 0.41137 31 O -0.47513 0.00275 -0.66914 32 O 0.47483 0.00333 -0.66958 33 O -0.00515 0.00135 -0.21135 34 O -0.03314 0.00138 0.20222 35 O -0.03865 0.00139 -0.04986 36 O 0.03925 -0.00122 -0.05303 37 O 0.04170 0.00536 0.03353 38 O 0.01598 -0.00135 -0.11367 39 O 0.02793 0.02110 -0.08017 40 O -0.01166 -0.03041 -0.11421 41 O -0.10332 -0.02763 0.07541 42 O 0.06986 -0.03311 0.06933 43 O -0.00028 -0.00323 1.51670 44 O -0.00026 0.00306 1.51665 45 O 0.00019 0.00007 1.51545 46 Ru -0.00155 -0.00300 1.63637 47 Ru -0.00146 0.00017 -2.45270 48 Ru -0.00203 -0.00040 0.30830 49 Ru 0.01896 -0.00049 -0.43283 50 Ru -0.00136 0.00552 0.07887 51 Ru -0.02073 0.00218 -0.09087 52 Ru -0.09704 0.00595 0.18298 53 Ru -0.00156 0.00298 1.63623 54 Ru 0.00072 0.00134 -2.45655 55 Ru -0.00247 0.00015 0.30792 56 Ru 0.01021 0.05148 -0.39240 57 Ru -0.00105 -0.00381 0.07957 58 Ru 0.00369 -0.02045 -0.12842 59 Ru 0.00165 0.13965 0.16744 60 Ru -0.00089 0.00001 1.64082 61 Ru 0.00075 -0.00141 -2.45696 62 Ru 0.00888 0.00127 0.30099 63 Ru 0.01052 -0.05115 -0.39134 64 Ru 0.02054 0.00114 0.03858 65 Ru 0.00468 0.01506 -0.13473 66 Ru 0.00335 -0.13763 0.17238 67 Ni -0.02308 -0.00077 0.25614 68 Ni 0.07443 -0.07585 0.31593 69 O -0.01749 0.03231 -0.05845 70 Ni 0.08857 0.02367 0.32085 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.196697 -0.000123 20.162820 ( 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 0.034284 0.000600 23.341730 ( 0.0000, 0.0000, 0.0000) 9 O 3.191917 -0.011046 22.625572 ( 0.0000, 0.0000, 0.0000) 10 O 1.239819 1.554588 21.408526 ( 0.0000, 0.0000, 0.0000) 11 O 5.154954 1.554125 21.423805 ( 0.0000, 0.0000, 0.0000) 12 O 0.062971 0.050586 25.851535 ( 0.0000, 0.0000, 0.0000) 13 O 4.501604 1.557230 24.728624 ( 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 3.196731 3.108959 20.162724 ( 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 0.033179 3.110378 23.340786 ( 0.0000, 0.0000, 0.0000) 23 O 3.192958 3.120029 22.624431 ( 0.0000, 0.0000, 0.0000) 24 O 1.238486 4.674424 21.407120 ( 0.0000, 0.0000, 0.0000) 25 O 5.152407 4.670351 21.419575 ( 0.0000, 0.0000, 0.0000) 26 O 0.059370 3.062327 25.855109 ( 0.0000, 0.0000, 0.0000) 27 O 4.534308 4.688437 24.806911 ( 0.0000, 0.0000, 0.0000) 28 O 1.932038 4.703408 24.809229 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200044 6.217755 20.157352 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.012683 6.218053 23.385626 ( 0.0000, 0.0000, 0.0000) 38 O 3.199798 6.217746 22.630159 ( 0.0000, 0.0000, 0.0000) 39 O 1.238499 7.760695 21.407377 ( 0.0000, 0.0000, 0.0000) 40 O 5.152522 7.765264 21.420262 ( 0.0000, 0.0000, 0.0000) 41 O 4.534694 7.748468 24.807648 ( 0.0000, 0.0000, 0.0000) 42 O 1.931560 7.733576 24.810643 ( 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 0.000658 -0.008386 21.393631 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195966 1.554364 21.435926 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.051474 1.556741 24.787417 ( 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 0.000460 3.117490 21.393234 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.194707 4.667874 21.433337 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036752 4.594268 24.590545 ( 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 -0.003758 6.217592 21.411727 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194618 7.767490 21.434009 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036736 7.842144 24.590084 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.233555 6.219096 24.556358 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.237644 3.119523 24.573493 ( 0.0000, 0.0000, 2.8000) 69 O 2.001282 1.555795 24.731236 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.236200 -0.006467 24.574478 ( 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 03:27:38 -2.24 +inf -502.719714 3 1 +3.2978 iter: 2 03:28:40 -2.01 -2.36 -528.297763 3 1 +4.9668 iter: 3 03:29:43 -2.01 -1.43 -502.130342 4 1 +2.9038 iter: 4 03:30:45 -2.66 -2.79 -502.438354 3 1 +3.5538 iter: 5 03:31:48 -3.13 -2.83 -502.443860 3 1 +3.6320 iter: 6 03:32:51 -3.63 -3.19 -502.441269 2 1 +3.6903 iter: 7 03:33:54 -4.09 -3.38 -502.438925 3 1 +3.6460 iter: 8 03:34:56 -4.60 -3.33 -502.446316 3 1 +3.7077 iter: 9 03:35:58 -4.87 -3.24 -502.439326 3 1 +3.6808 iter: 10 03:37:01 -5.12 -3.60 -502.440337 2 1 +3.6956 iter: 11 03:38:03 -5.43 -3.58 -502.439476 3 1 +3.6855 iter: 12 03:39:06 -5.46 -3.66 -502.440255 3 1 +3.7177 iter: 13 03:40:08 -5.38 -3.72 -502.437916 3 1 +3.6834 iter: 14 03:41:11 -5.68 -3.83 -502.439563 2 1 +3.7020 iter: 15 03:42:14 -6.07 -3.88 -502.438822 2 1 +3.6992 iter: 16 03:43:16 -6.58 -4.14 -502.438958 2 1 +3.7006 iter: 17 03:44:19 -6.66 -4.19 -502.438802 2 1 +3.6975 iter: 18 03:45:22 -6.88 -4.17 -502.439178 2 1 +3.7044 iter: 19 03:46:24 -6.83 -4.25 -502.439046 2 1 +3.7008 iter: 20 03:47:26 -6.57 -4.28 -502.440016 2 1 +3.7091 iter: 21 03:48:29 -6.65 -4.07 -502.439333 2 1 +3.7058 iter: 22 03:49:31 -7.13 -4.50 -502.439458 2 1 +3.7069 iter: 23 03:50:33 -7.45 -4.72 -502.439508 2 1 +3.7077 Converged after 23 iterations. Dipole moment: (-71.934551, -44.970775, -0.004924) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.701267) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000209) 1 O ( 0.000000, 0.000000, 0.025636) 2 O ( 0.000000, 0.000000, -0.009310) 3 O ( 0.000000, 0.000000, -0.009290) 4 O ( 0.000000, 0.000000, -0.008052) 5 O ( 0.000000, 0.000000, -0.001401) 6 O ( 0.000000, 0.000000, -0.001388) 7 O ( 0.000000, 0.000000, -0.001326) 8 O ( 0.000000, 0.000000, 0.002453) 9 O ( 0.000000, 0.000000, 0.078879) 10 O ( 0.000000, 0.000000, 0.001691) 11 O ( 0.000000, 0.000000, 0.000716) 12 O ( 0.000000, 0.000000, -0.135518) 13 O ( 0.000000, 0.000000, 0.040383) 14 O ( 0.000000, 0.000000, -0.000243) 15 O ( 0.000000, 0.000000, 0.025643) 16 O ( 0.000000, 0.000000, -0.008563) 17 O ( 0.000000, 0.000000, -0.008596) 18 O ( 0.000000, 0.000000, -0.008011) 19 O ( 0.000000, 0.000000, -0.001360) 20 O ( 0.000000, 0.000000, -0.001599) 21 O ( 0.000000, 0.000000, -0.001605) 22 O ( 0.000000, 0.000000, 0.001812) 23 O ( 0.000000, 0.000000, 0.078668) 24 O ( 0.000000, 0.000000, -0.000912) 25 O ( 0.000000, 0.000000, -0.001547) 26 O ( 0.000000, 0.000000, -0.134123) 27 O ( 0.000000, 0.000000, 0.007057) 28 O ( 0.000000, 0.000000, 0.007794) 29 O ( 0.000000, 0.000000, -0.000617) 30 O ( 0.000000, 0.000000, 0.025623) 31 O ( 0.000000, 0.000000, -0.008560) 32 O ( 0.000000, 0.000000, -0.008593) 33 O ( 0.000000, 0.000000, -0.006895) 34 O ( 0.000000, 0.000000, -0.001908) 35 O ( 0.000000, 0.000000, -0.001595) 36 O ( 0.000000, 0.000000, -0.001604) 37 O ( 0.000000, 0.000000, 0.003052) 38 O ( 0.000000, 0.000000, 0.077935) 39 O ( 0.000000, 0.000000, -0.000927) 40 O ( 0.000000, 0.000000, -0.001536) 41 O ( 0.000000, 0.000000, 0.006949) 42 O ( 0.000000, 0.000000, 0.007809) 43 O ( 0.000000, 0.000000, 0.137548) 44 O ( 0.000000, 0.000000, 0.137550) 45 O ( 0.000000, 0.000000, 0.137969) 46 Ru ( 0.000000, 0.000000, -0.137527) 47 Ru ( 0.000000, 0.000000, 0.566930) 48 Ru ( 0.000000, 0.000000, -0.092695) 49 Ru ( 0.000000, 0.000000, 0.004192) 50 Ru ( 0.000000, 0.000000, 0.098794) 51 Ru ( 0.000000, 0.000000, 0.002044) 52 Ru ( 0.000000, 0.000000, -1.093861) 53 Ru ( 0.000000, 0.000000, -0.137582) 54 Ru ( 0.000000, 0.000000, 0.570217) 55 Ru ( 0.000000, 0.000000, -0.092420) 56 Ru ( 0.000000, 0.000000, 0.005411) 57 Ru ( 0.000000, 0.000000, 0.100316) 58 Ru ( 0.000000, 0.000000, 0.038072) 59 Ru ( 0.000000, 0.000000, -0.335936) 60 Ru ( 0.000000, 0.000000, -0.115089) 61 Ru ( 0.000000, 0.000000, 0.570278) 62 Ru ( 0.000000, 0.000000, -0.099029) 63 Ru ( 0.000000, 0.000000, 0.005876) 64 Ru ( 0.000000, 0.000000, 0.010926) 65 Ru ( 0.000000, 0.000000, 0.039392) 66 Ru ( 0.000000, 0.000000, -0.334561) 67 Ni ( 0.000000, 0.000000, 1.129393) 68 Ni ( 0.000000, 0.000000, 1.165033) 69 O ( 0.000000, 0.000000, 0.047903) 70 Ni ( 0.000000, 0.000000, 1.167778) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +399.501063 Potential: -542.947386 External: +0.000000 XC: -380.819268 Entropy (-ST): -1.546345 Local: +22.599255 -------------------------- Free energy: -503.212680 Extrapolated: -502.439508 Dipole-layer corrected work functions: 5.648358, 5.663298 eV Spin contamination: 3.306886 electrons Fermi level: -5.65583 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.87527 0.29992 -5.60736 0.12705 0 332 -5.81593 0.27739 -5.58738 0.11176 0 333 -5.79937 0.26925 -5.53822 0.07858 0 334 -5.72962 0.22551 -5.52540 0.07115 1 331 -5.80970 0.27443 -5.62353 0.13998 1 332 -5.78451 0.26120 -5.58618 0.11086 1 333 -5.76968 0.25247 -5.54556 0.08308 1 334 -5.67344 0.18131 -5.52903 0.07320 No gap Forces in eV/Ang: 0 O -0.00226 -0.00779 -0.32153 1 O -0.00041 0.00406 0.40468 2 O -0.46511 -0.00001 -0.67160 3 O 0.46643 -0.00002 -0.67150 4 O 0.01130 0.01392 -0.10428 5 O -0.02789 0.08780 0.14580 6 O -0.03684 0.00001 -0.04221 7 O 0.03527 0.00007 -0.04997 8 O -0.01718 -0.04475 0.10084 9 O 0.03161 0.00297 -0.09892 10 O 0.02240 0.00148 -0.05040 11 O -0.03698 0.00210 -0.09748 12 O -0.07817 -0.01881 0.21771 13 O -0.07518 -0.01801 -0.03573 14 O -0.00224 0.00772 -0.32157 15 O -0.00035 -0.00407 0.40436 16 O -0.47471 -0.00296 -0.67034 17 O 0.47453 -0.00350 -0.67070 18 O 0.01212 -0.01343 -0.10361 19 O -0.02830 -0.08839 0.14325 20 O -0.03428 -0.00383 -0.05327 21 O 0.03452 -0.00162 -0.05591 22 O -0.00415 0.04584 0.11271 23 O 0.02810 -0.00128 -0.09681 24 O -0.00119 -0.02150 -0.06924 25 O 0.00911 0.00729 -0.10475 26 O -0.07244 0.01152 0.20092 27 O -0.02944 0.01808 0.07480 28 O 0.01860 0.00610 0.07461 29 O -0.00064 0.00015 -0.31855 30 O -0.00287 -0.00019 0.39536 31 O -0.47475 0.00296 -0.67034 32 O 0.47455 0.00350 -0.67069 33 O -0.02043 -0.00056 -0.10200 34 O -0.02847 0.00146 0.21044 35 O -0.03404 0.00415 -0.05367 36 O 0.03413 0.00191 -0.05648 37 O 0.03271 0.00329 0.13095 38 O 0.00908 -0.00136 -0.15149 39 O -0.00193 0.02254 -0.06895 40 O 0.00880 -0.00886 -0.10728 41 O -0.02987 -0.01058 0.07313 42 O 0.02616 -0.01541 0.06843 43 O -0.00030 -0.00238 1.51601 44 O -0.00028 0.00225 1.51598 45 O 0.00004 0.00003 1.51385 46 Ru -0.00149 -0.00308 1.63378 47 Ru -0.00117 0.00012 -2.45153 48 Ru 0.00119 0.00366 0.26105 49 Ru 0.01714 -0.00059 -0.43169 50 Ru -0.00512 -0.03333 0.11665 51 Ru 0.00292 -0.00184 0.12857 52 Ru -0.03578 0.01176 -0.04135 53 Ru -0.00148 0.00309 1.63368 54 Ru 0.00071 0.00230 -2.45785 55 Ru 0.00088 -0.00382 0.25993 56 Ru 0.00990 0.05362 -0.39115 57 Ru -0.00330 0.03344 0.11739 58 Ru 0.01313 -0.05440 0.06518 59 Ru 0.00611 0.01284 0.03373 60 Ru -0.00088 -0.00003 1.63911 61 Ru 0.00072 -0.00237 -2.45804 62 Ru 0.00946 0.00119 0.22362 63 Ru 0.01014 -0.05335 -0.39027 64 Ru 0.01471 0.00086 0.00316 65 Ru 0.01476 0.05340 0.06077 66 Ru 0.00465 -0.00821 0.03535 67 Ni -0.02674 -0.00492 0.21523 68 Ni 0.02215 -0.02284 0.21925 69 O -0.07297 0.01283 -0.04169 70 Ni 0.03263 0.00785 0.21537 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.197309 0.000751 20.159027 ( 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 0.033103 0.001015 23.343270 ( 0.0000, 0.0000, 0.0000) 9 O 3.193422 -0.010884 22.624754 ( 0.0000, 0.0000, 0.0000) 10 O 1.240435 1.554661 21.407832 ( 0.0000, 0.0000, 0.0000) 11 O 5.154239 1.554170 21.420501 ( 0.0000, 0.0000, 0.0000) 12 O 0.058849 0.055292 25.858782 ( 0.0000, 0.0000, 0.0000) 13 O 4.496496 1.557059 24.727817 ( 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 3.197385 3.108089 20.158897 ( 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 0.032836 3.109871 23.342800 ( 0.0000, 0.0000, 0.0000) 23 O 3.194235 3.119745 22.624062 ( 0.0000, 0.0000, 0.0000) 24 O 1.239470 4.673829 21.404185 ( 0.0000, 0.0000, 0.0000) 25 O 5.152249 4.671580 21.415137 ( 0.0000, 0.0000, 0.0000) 26 O 0.055524 3.057422 25.861926 ( 0.0000, 0.0000, 0.0000) 27 O 4.531891 4.690340 24.812413 ( 0.0000, 0.0000, 0.0000) 28 O 1.933956 4.703904 24.814223 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199608 6.217795 20.151002 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.014304 6.218249 23.387356 ( 0.0000, 0.0000, 0.0000) 38 O 3.200411 6.217691 22.626534 ( 0.0000, 0.0000, 0.0000) 39 O 1.239442 7.761316 21.404488 ( 0.0000, 0.0000, 0.0000) 40 O 5.152411 7.764067 21.415834 ( 0.0000, 0.0000, 0.0000) 41 O 4.532087 7.747117 24.813024 ( 0.0000, 0.0000, 0.0000) 42 O 1.933771 7.732779 24.815324 ( 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 0.000597 -0.008282 21.395975 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195474 1.554420 21.432333 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.048265 1.556919 24.793996 ( 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 0.000430 3.117437 21.395610 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.194999 4.667207 21.427858 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036837 4.597460 24.595366 ( 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 -0.002955 6.217629 21.412707 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194949 7.768039 21.428344 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036882 7.839211 24.595082 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.232772 6.219045 24.562593 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.240088 3.117350 24.583017 ( 0.0000, 0.0000, 2.8000) 69 O 1.999941 1.556660 24.730173 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.239188 -0.006124 24.584134 ( 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 03:53:03 -2.50 +inf -502.672162 3 1 +3.3476 iter: 2 03:54:06 -2.11 -2.40 -523.904078 3 1 +4.4829 iter: 3 03:55:08 -2.08 -1.46 -502.166667 4 1 +2.9784 iter: 4 03:56:11 -2.75 -2.89 -502.441127 3 1 +3.5660 iter: 5 03:57:13 -3.20 -2.94 -502.451358 3 1 +3.6411 iter: 6 03:58:16 -3.72 -3.32 -502.452164 3 1 +3.7198 iter: 7 03:59:18 -4.22 -3.50 -502.450490 3 1 +3.7136 iter: 8 04:00:21 -4.73 -3.53 -502.456887 2 1 +3.7538 iter: 9 04:01:24 -4.99 -3.31 -502.449934 3 1 +3.7112 iter: 10 04:02:27 -5.28 -3.58 -502.451747 2 1 +3.7403 iter: 11 04:03:29 -5.64 -3.67 -502.450870 3 1 +3.7291 iter: 12 04:04:31 -5.50 -3.75 -502.451021 2 1 +3.7488 iter: 13 04:05:34 -5.55 -3.93 -502.449605 3 1 +3.7271 iter: 14 04:06:36 -5.89 -4.09 -502.450300 2 1 +3.7368 iter: 15 04:07:37 -6.46 -4.21 -502.450092 2 1 +3.7364 iter: 16 04:08:40 -6.86 -4.21 -502.450531 2 1 +3.7422 iter: 17 04:09:42 -6.95 -4.30 -502.450215 2 1 +3.7376 iter: 18 04:10:45 -6.93 -4.26 -502.450526 2 1 +3.7430 iter: 19 04:11:47 -6.80 -4.39 -502.450751 2 1 +3.7455 iter: 20 04:12:50 -6.92 -4.69 -502.450866 2 1 +3.7479 iter: 21 04:13:52 -7.47 -4.73 -502.450837 2 1 +3.7483 Converged after 21 iterations. Dipole moment: (-71.559210, -45.403921, -0.004480) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.741084) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000167) 1 O ( 0.000000, 0.000000, 0.025690) 2 O ( 0.000000, 0.000000, -0.009171) 3 O ( 0.000000, 0.000000, -0.009154) 4 O ( 0.000000, 0.000000, -0.007605) 5 O ( 0.000000, 0.000000, -0.001452) 6 O ( 0.000000, 0.000000, -0.001362) 7 O ( 0.000000, 0.000000, -0.001305) 8 O ( 0.000000, 0.000000, 0.002812) 9 O ( 0.000000, 0.000000, 0.080344) 10 O ( 0.000000, 0.000000, 0.001878) 11 O ( 0.000000, 0.000000, 0.000887) 12 O ( 0.000000, 0.000000, -0.139389) 13 O ( 0.000000, 0.000000, 0.045362) 14 O ( 0.000000, 0.000000, -0.000195) 15 O ( 0.000000, 0.000000, 0.025696) 16 O ( 0.000000, 0.000000, -0.008406) 17 O ( 0.000000, 0.000000, -0.008439) 18 O ( 0.000000, 0.000000, -0.007574) 19 O ( 0.000000, 0.000000, -0.001409) 20 O ( 0.000000, 0.000000, -0.001590) 21 O ( 0.000000, 0.000000, -0.001590) 22 O ( 0.000000, 0.000000, 0.002238) 23 O ( 0.000000, 0.000000, 0.080256) 24 O ( 0.000000, 0.000000, -0.000759) 25 O ( 0.000000, 0.000000, -0.001358) 26 O ( 0.000000, 0.000000, -0.138350) 27 O ( 0.000000, 0.000000, 0.007031) 28 O ( 0.000000, 0.000000, 0.007018) 29 O ( 0.000000, 0.000000, -0.000500) 30 O ( 0.000000, 0.000000, 0.025716) 31 O ( 0.000000, 0.000000, -0.008404) 32 O ( 0.000000, 0.000000, -0.008438) 33 O ( 0.000000, 0.000000, -0.006378) 34 O ( 0.000000, 0.000000, -0.001823) 35 O ( 0.000000, 0.000000, -0.001586) 36 O ( 0.000000, 0.000000, -0.001587) 37 O ( 0.000000, 0.000000, 0.003142) 38 O ( 0.000000, 0.000000, 0.078731) 39 O ( 0.000000, 0.000000, -0.000775) 40 O ( 0.000000, 0.000000, -0.001353) 41 O ( 0.000000, 0.000000, 0.007145) 42 O ( 0.000000, 0.000000, 0.007148) 43 O ( 0.000000, 0.000000, 0.137460) 44 O ( 0.000000, 0.000000, 0.137463) 45 O ( 0.000000, 0.000000, 0.138026) 46 Ru ( 0.000000, 0.000000, -0.135823) 47 Ru ( 0.000000, 0.000000, 0.566219) 48 Ru ( 0.000000, 0.000000, -0.092058) 49 Ru ( 0.000000, 0.000000, 0.003789) 50 Ru ( 0.000000, 0.000000, 0.101745) 51 Ru ( 0.000000, 0.000000, 0.006308) 52 Ru ( 0.000000, 0.000000, -1.094441) 53 Ru ( 0.000000, 0.000000, -0.135854) 54 Ru ( 0.000000, 0.000000, 0.571110) 55 Ru ( 0.000000, 0.000000, -0.091860) 56 Ru ( 0.000000, 0.000000, 0.004817) 57 Ru ( 0.000000, 0.000000, 0.102880) 58 Ru ( 0.000000, 0.000000, 0.044134) 59 Ru ( 0.000000, 0.000000, -0.339491) 60 Ru ( 0.000000, 0.000000, -0.112868) 61 Ru ( 0.000000, 0.000000, 0.571099) 62 Ru ( 0.000000, 0.000000, -0.099179) 63 Ru ( 0.000000, 0.000000, 0.005173) 64 Ru ( 0.000000, 0.000000, 0.014286) 65 Ru ( 0.000000, 0.000000, 0.044736) 66 Ru ( 0.000000, 0.000000, -0.338968) 67 Ni ( 0.000000, 0.000000, 1.123708) 68 Ni ( 0.000000, 0.000000, 1.171444) 69 O ( 0.000000, 0.000000, 0.050980) 70 Ni ( 0.000000, 0.000000, 1.174051) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +397.666299 Potential: -541.486019 External: +0.000000 XC: -380.468932 Entropy (-ST): -1.545506 Local: +22.610568 -------------------------- Free energy: -503.223590 Extrapolated: -502.450837 Dipole-layer corrected work functions: 5.647999, 5.661590 eV Spin contamination: 3.305621 electrons Fermi level: -5.65479 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.87485 0.30010 -5.60669 0.12734 0 332 -5.81253 0.27628 -5.58359 0.10972 0 333 -5.80078 0.27050 -5.53500 0.07728 0 334 -5.73561 0.23057 -5.52389 0.07088 1 331 -5.80995 0.27504 -5.61978 0.13778 1 332 -5.78476 0.26193 -5.58309 0.10935 1 333 -5.77022 0.25343 -5.54428 0.08292 1 334 -5.67291 0.18172 -5.52771 0.07304 No gap Forces in eV/Ang: 0 O -0.00215 -0.00894 -0.32093 1 O -0.00100 0.00355 0.39571 2 O -0.46476 -0.00000 -0.67076 3 O 0.46602 -0.00002 -0.67071 4 O 0.00489 0.00708 -0.04755 5 O -0.02557 0.09022 0.15811 6 O -0.03310 -0.00003 -0.04814 7 O 0.03177 0.00002 -0.05370 8 O -0.00884 -0.09091 0.12389 9 O 0.03190 -0.00492 -0.10550 10 O 0.00587 0.00083 -0.03804 11 O -0.02632 0.00319 -0.07960 12 O -0.06576 -0.09525 0.21026 13 O 0.00378 -0.02721 -0.02036 14 O -0.00209 0.00909 -0.32101 15 O -0.00097 -0.00360 0.39552 16 O -0.47449 -0.00270 -0.66968 17 O 0.47438 -0.00319 -0.66998 18 O 0.00500 -0.00657 -0.04550 19 O -0.02642 -0.09031 0.15620 20 O -0.03104 -0.00514 -0.05792 21 O 0.03072 -0.00350 -0.06039 22 O -0.00688 0.09487 0.12800 23 O 0.02986 0.00946 -0.10850 24 O -0.01853 -0.01490 -0.04109 25 O 0.03044 -0.01313 -0.06019 26 O -0.06339 0.09673 0.21099 27 O 0.01811 0.01569 0.07732 28 O -0.00846 -0.00971 0.07535 29 O -0.00075 0.00004 -0.31971 30 O -0.00268 -0.00010 0.38459 31 O -0.47451 0.00269 -0.66967 32 O 0.47440 0.00320 -0.66996 33 O -0.01882 -0.00131 -0.02147 34 O -0.02388 0.00155 0.21410 35 O -0.03082 0.00553 -0.05831 36 O 0.03037 0.00387 -0.06096 37 O 0.02269 0.00192 0.15977 38 O 0.00456 -0.00095 -0.12086 39 O -0.01890 0.01670 -0.04132 40 O 0.02850 0.01025 -0.06531 41 O 0.02195 -0.01434 0.07515 42 O -0.00151 0.00326 0.07162 43 O -0.00029 -0.00219 1.51755 44 O -0.00027 0.00208 1.51751 45 O -0.00009 0.00001 1.51460 46 Ru -0.00144 -0.00387 1.63473 47 Ru -0.00087 0.00009 -2.45159 48 Ru 0.00356 0.00696 0.22942 49 Ru 0.01598 -0.00073 -0.42013 50 Ru -0.00628 -0.03940 0.08315 51 Ru 0.01716 -0.00252 0.19075 52 Ru 0.00262 0.00483 -0.09412 53 Ru -0.00143 0.00389 1.63470 54 Ru 0.00066 0.00380 -2.45914 55 Ru 0.00341 -0.00700 0.22818 56 Ru 0.01003 0.05091 -0.38366 57 Ru -0.00427 0.03872 0.08430 58 Ru 0.01782 -0.04678 0.13103 59 Ru 0.00467 -0.05794 -0.00391 60 Ru -0.00088 -0.00004 1.64092 61 Ru 0.00064 -0.00386 -2.45917 62 Ru 0.00863 0.00106 0.17447 63 Ru 0.01022 -0.05065 -0.38292 64 Ru 0.01159 0.00019 -0.02506 65 Ru 0.01911 0.04747 0.12814 66 Ru 0.00370 0.06711 -0.00209 67 Ni -0.02563 -0.00710 0.13336 68 Ni -0.01834 0.02259 0.11738 69 O -0.10437 -0.00580 -0.02283 70 Ni -0.01210 -0.01144 0.10968 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.197964 0.001705 20.155153 ( 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 0.031804 -0.000455 23.346946 ( 0.0000, 0.0000, 0.0000) 9 O 3.195495 -0.010932 22.622561 ( 0.0000, 0.0000, 0.0000) 10 O 1.240946 1.554744 21.406803 ( 0.0000, 0.0000, 0.0000) 11 O 5.153277 1.554275 21.416155 ( 0.0000, 0.0000, 0.0000) 12 O 0.053616 0.058187 25.869316 ( 0.0000, 0.0000, 0.0000) 13 O 4.492103 1.556398 24.726960 ( 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 3.198077 3.107145 20.155031 ( 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 0.032322 3.111327 23.346948 ( 0.0000, 0.0000, 0.0000) 23 O 3.196054 3.119759 22.622246 ( 0.0000, 0.0000, 0.0000) 24 O 1.240071 4.673104 21.400881 ( 0.0000, 0.0000, 0.0000) 25 O 5.152775 4.672492 21.410155 ( 0.0000, 0.0000, 0.0000) 26 O 0.050575 3.054442 25.872237 ( 0.0000, 0.0000, 0.0000) 27 O 4.530163 4.692585 24.819625 ( 0.0000, 0.0000, 0.0000) 28 O 1.935528 4.704114 24.820821 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198902 6.217810 20.145042 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.016235 6.218469 23.391629 ( 0.0000, 0.0000, 0.0000) 38 O 3.201084 6.217624 22.621589 ( 0.0000, 0.0000, 0.0000) 39 O 1.240000 7.762104 21.401225 ( 0.0000, 0.0000, 0.0000) 40 O 5.152941 7.763133 21.410759 ( 0.0000, 0.0000, 0.0000) 41 O 4.530263 7.745418 24.820068 ( 0.0000, 0.0000, 0.0000) 42 O 1.935749 7.732205 24.821552 ( 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 0.000435 -0.008723 21.399000 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195363 1.554434 21.431389 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.045339 1.557066 24.799354 ( 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 0.000332 3.117915 21.398684 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.195615 4.665999 21.424160 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036951 4.599084 24.599942 ( 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 -0.001972 6.217663 21.413002 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195619 7.769156 21.424433 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037055 7.838062 24.599877 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.231634 6.218869 24.569789 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.241993 3.115932 24.593373 ( 0.0000, 0.0000, 2.8000) 69 O 1.996651 1.557257 24.729045 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.241710 -0.006212 24.594482 ( 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 04:16:20 -2.46 +inf -503.197844 3 1 +3.3932 iter: 2 04:17:23 -1.59 -2.15 -575.203504 34 1 +5.0835 iter: 3 04:18:26 -1.65 -1.28 -502.476158 37 1 +2.4017 iter: 4 04:19:28 -2.37 -2.36 -502.499183 3 1 +3.4895 iter: 5 04:20:31 -2.91 -2.75 -502.525196 3 1 +3.7584 iter: 6 04:21:33 -3.35 -2.72 -502.477560 3 1 +3.8059 iter: 7 04:22:36 -3.65 -3.06 -502.457648 3 1 +3.6958 iter: 8 04:23:38 -4.27 -3.25 -502.466814 3 1 +3.8025 iter: 9 04:24:41 -4.65 -3.29 -502.459352 3 1 +3.7456 iter: 10 04:25:44 -5.02 -3.52 -502.460814 3 1 +3.7840 iter: 11 04:26:46 -5.32 -3.63 -502.461556 3 1 +3.7714 iter: 12 04:27:49 -5.50 -3.47 -502.460270 2 1 +3.7817 iter: 13 04:28:52 -5.40 -3.74 -502.458206 3 1 +3.7639 iter: 14 04:29:54 -5.56 -3.90 -502.460261 2 1 +3.7869 iter: 15 04:30:57 -5.68 -3.81 -502.458541 3 1 +3.7677 iter: 16 04:31:58 -6.01 -3.88 -502.459201 2 1 +3.7797 iter: 17 04:33:01 -6.46 -4.15 -502.458892 2 1 +3.7698 iter: 18 04:34:03 -6.65 -4.13 -502.459031 2 1 +3.7760 iter: 19 04:35:05 -6.68 -4.13 -502.459120 2 1 +3.7757 iter: 20 04:36:08 -6.68 -4.14 -502.459809 2 1 +3.7837 iter: 21 04:37:10 -6.69 -4.45 -502.459536 2 1 +3.7799 iter: 22 04:38:13 -6.97 -4.49 -502.459754 2 1 +3.7828 iter: 23 04:39:15 -7.40 -4.67 -502.459709 2 1 +3.7830 Converged after 23 iterations. Dipole moment: (-71.095311, -45.498508, -0.006609) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.776980) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000204) 1 O ( 0.000000, 0.000000, 0.025732) 2 O ( 0.000000, 0.000000, -0.009104) 3 O ( 0.000000, 0.000000, -0.009087) 4 O ( 0.000000, 0.000000, -0.007266) 5 O ( 0.000000, 0.000000, -0.001444) 6 O ( 0.000000, 0.000000, -0.001312) 7 O ( 0.000000, 0.000000, -0.001263) 8 O ( 0.000000, 0.000000, 0.003096) 9 O ( 0.000000, 0.000000, 0.081033) 10 O ( 0.000000, 0.000000, 0.002069) 11 O ( 0.000000, 0.000000, 0.001071) 12 O ( 0.000000, 0.000000, -0.141863) 13 O ( 0.000000, 0.000000, 0.050246) 14 O ( 0.000000, 0.000000, -0.000224) 15 O ( 0.000000, 0.000000, 0.025738) 16 O ( 0.000000, 0.000000, -0.008332) 17 O ( 0.000000, 0.000000, -0.008362) 18 O ( 0.000000, 0.000000, -0.007244) 19 O ( 0.000000, 0.000000, -0.001391) 20 O ( 0.000000, 0.000000, -0.001568) 21 O ( 0.000000, 0.000000, -0.001564) 22 O ( 0.000000, 0.000000, 0.002553) 23 O ( 0.000000, 0.000000, 0.081020) 24 O ( 0.000000, 0.000000, -0.000584) 25 O ( 0.000000, 0.000000, -0.001125) 26 O ( 0.000000, 0.000000, -0.141206) 27 O ( 0.000000, 0.000000, 0.007431) 28 O ( 0.000000, 0.000000, 0.006848) 29 O ( 0.000000, 0.000000, -0.000467) 30 O ( 0.000000, 0.000000, 0.025807) 31 O ( 0.000000, 0.000000, -0.008331) 32 O ( 0.000000, 0.000000, -0.008362) 33 O ( 0.000000, 0.000000, -0.005946) 34 O ( 0.000000, 0.000000, -0.001747) 35 O ( 0.000000, 0.000000, -0.001565) 36 O ( 0.000000, 0.000000, -0.001560) 37 O ( 0.000000, 0.000000, 0.002863) 38 O ( 0.000000, 0.000000, 0.078658) 39 O ( 0.000000, 0.000000, -0.000599) 40 O ( 0.000000, 0.000000, -0.001126) 41 O ( 0.000000, 0.000000, 0.007685) 42 O ( 0.000000, 0.000000, 0.007051) 43 O ( 0.000000, 0.000000, 0.137586) 44 O ( 0.000000, 0.000000, 0.137593) 45 O ( 0.000000, 0.000000, 0.138257) 46 Ru ( 0.000000, 0.000000, -0.134974) 47 Ru ( 0.000000, 0.000000, 0.566587) 48 Ru ( 0.000000, 0.000000, -0.092030) 49 Ru ( 0.000000, 0.000000, 0.003977) 50 Ru ( 0.000000, 0.000000, 0.104120) 51 Ru ( 0.000000, 0.000000, 0.010838) 52 Ru ( 0.000000, 0.000000, -1.092373) 53 Ru ( 0.000000, 0.000000, -0.134960) 54 Ru ( 0.000000, 0.000000, 0.572767) 55 Ru ( 0.000000, 0.000000, -0.091927) 56 Ru ( 0.000000, 0.000000, 0.004425) 57 Ru ( 0.000000, 0.000000, 0.104902) 58 Ru ( 0.000000, 0.000000, 0.048601) 59 Ru ( 0.000000, 0.000000, -0.338617) 60 Ru ( 0.000000, 0.000000, -0.111790) 61 Ru ( 0.000000, 0.000000, 0.572691) 62 Ru ( 0.000000, 0.000000, -0.099602) 63 Ru ( 0.000000, 0.000000, 0.004668) 64 Ru ( 0.000000, 0.000000, 0.016447) 65 Ru ( 0.000000, 0.000000, 0.048667) 66 Ru ( 0.000000, 0.000000, -0.338564) 67 Ni ( 0.000000, 0.000000, 1.116628) 68 Ni ( 0.000000, 0.000000, 1.175093) 69 O ( 0.000000, 0.000000, 0.053088) 70 Ni ( 0.000000, 0.000000, 1.177386) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +395.757097 Potential: -539.963134 External: +0.000000 XC: -380.101020 Entropy (-ST): -1.546236 Local: +22.620465 -------------------------- Free energy: -503.232827 Extrapolated: -502.459709 Dipole-layer corrected work functions: 5.648682, 5.668733 eV Spin contamination: 3.298052 electrons Fermi level: -5.65871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.88005 0.30048 -5.61100 0.12765 0 332 -5.81458 0.27539 -5.58745 0.10967 0 333 -5.80636 0.27135 -5.53697 0.07613 0 334 -5.74313 0.23312 -5.52636 0.07008 1 331 -5.81431 0.27526 -5.62094 0.13556 1 332 -5.78917 0.26220 -5.58549 0.10824 1 333 -5.77578 0.25443 -5.54796 0.08278 1 334 -5.67654 0.18149 -5.53098 0.07267 No gap Forces in eV/Ang: 0 O -0.00202 -0.00943 -0.32181 1 O -0.00152 0.00333 0.39005 2 O -0.46526 0.00000 -0.67165 3 O 0.46642 -0.00002 -0.67168 4 O -0.00459 0.00410 0.01714 5 O -0.02287 0.09128 0.17288 6 O -0.02942 -0.00003 -0.05752 7 O 0.02841 0.00001 -0.06056 8 O 0.00316 -0.10506 0.10839 9 O 0.03155 -0.00681 -0.05576 10 O -0.01514 -0.00002 -0.00481 11 O 0.00809 0.00369 -0.01840 12 O -0.05186 -0.13277 0.17434 13 O 0.07024 -0.02053 -0.00429 14 O -0.00194 0.00976 -0.32196 15 O -0.00153 -0.00341 0.38996 16 O -0.47497 -0.00291 -0.67079 17 O 0.47494 -0.00334 -0.67105 18 O -0.00528 -0.00370 0.01910 19 O -0.02400 -0.09087 0.17160 20 O -0.02846 -0.00611 -0.06483 21 O 0.02764 -0.00538 -0.06742 22 O -0.00488 0.11193 0.10559 23 O 0.03171 0.01245 -0.06149 24 O -0.01841 -0.00473 -0.00753 25 O 0.04393 -0.02341 -0.01110 26 O -0.05455 0.11925 0.17762 27 O 0.05532 0.00671 0.05792 28 O -0.03219 -0.02608 0.06247 29 O -0.00090 -0.00005 -0.32080 30 O -0.00220 -0.00003 0.37633 31 O -0.47496 0.00290 -0.67077 32 O 0.47495 0.00335 -0.67102 33 O -0.00779 -0.00186 0.02226 34 O -0.01889 0.00156 0.21047 35 O -0.02826 0.00652 -0.06520 36 O 0.02732 0.00577 -0.06796 37 O 0.02817 0.00226 0.15585 38 O 0.00309 -0.00033 -0.04025 39 O -0.01829 0.00676 -0.00797 40 O 0.04245 0.01992 -0.01549 41 O 0.05971 -0.01152 0.06121 42 O -0.03027 0.02338 0.05899 43 O -0.00026 -0.00148 1.51716 44 O -0.00024 0.00139 1.51710 45 O -0.00021 -0.00002 1.51342 46 Ru -0.00137 -0.00363 1.63503 47 Ru -0.00054 0.00007 -2.45744 48 Ru 0.00548 0.01189 0.20017 49 Ru 0.01478 -0.00079 -0.40595 50 Ru -0.00302 -0.02157 0.02370 51 Ru 0.02202 -0.00147 0.16511 52 Ru 0.02705 0.00089 -0.03291 53 Ru -0.00136 0.00366 1.63508 54 Ru 0.00055 0.00435 -2.46490 55 Ru 0.00551 -0.01177 0.19927 56 Ru 0.01025 0.04430 -0.37548 57 Ru -0.00134 0.02123 0.02554 58 Ru 0.01734 -0.01832 0.12938 59 Ru -0.00017 -0.09423 0.01620 60 Ru -0.00089 -0.00005 1.64154 61 Ru 0.00052 -0.00442 -2.46482 62 Ru 0.00676 0.00091 0.13012 63 Ru 0.01039 -0.04412 -0.37495 64 Ru 0.00931 -0.00017 -0.03145 65 Ru 0.01750 0.01998 0.12852 66 Ru 0.00109 0.10304 0.01775 67 Ni -0.01803 -0.00745 0.04400 68 Ni -0.05075 0.05633 0.02258 69 O -0.11370 -0.02038 -0.00668 70 Ni -0.04964 -0.02790 0.01467 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.198501 0.002727 20.152077 ( 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 0.030452 -0.003973 23.352115 ( 0.0000, 0.0000, 0.0000) 9 O 3.198176 -0.011365 22.619573 ( 0.0000, 0.0000, 0.0000) 10 O 1.240993 1.554822 21.406153 ( 0.0000, 0.0000, 0.0000) 11 O 5.152817 1.554443 21.412080 ( 0.0000, 0.0000, 0.0000) 12 O 0.047147 0.058980 25.882873 ( 0.0000, 0.0000, 0.0000) 13 O 4.489580 1.555492 24.726971 ( 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 3.198634 3.106139 20.151990 ( 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 0.031543 3.114981 23.352494 ( 0.0000, 0.0000, 0.0000) 23 O 3.198508 3.120260 22.619532 ( 0.0000, 0.0000, 0.0000) 24 O 1.240435 4.672466 21.397715 ( 0.0000, 0.0000, 0.0000) 25 O 5.154175 4.673091 21.405284 ( 0.0000, 0.0000, 0.0000) 26 O 0.044282 3.053187 25.885609 ( 0.0000, 0.0000, 0.0000) 27 O 4.530068 4.695142 24.828992 ( 0.0000, 0.0000, 0.0000) 28 O 1.936027 4.703866 24.829597 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198138 6.217792 20.139616 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.018737 6.218736 23.398463 ( 0.0000, 0.0000, 0.0000) 38 O 3.201855 6.217560 22.616398 ( 0.0000, 0.0000, 0.0000) 39 O 1.240326 7.762839 21.398092 ( 0.0000, 0.0000, 0.0000) 40 O 5.154329 7.762454 21.405738 ( 0.0000, 0.0000, 0.0000) 41 O 4.530150 7.743310 24.829373 ( 0.0000, 0.0000, 0.0000) 42 O 1.936636 7.732094 24.829883 ( 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 0.000263 -0.009368 21.401620 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195710 1.554435 21.432480 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.043100 1.557201 24.805362 ( 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 0.000249 3.118600 21.401385 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196566 4.664786 21.422020 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.037045 4.598425 24.604585 ( 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 -0.000795 6.217692 21.412712 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196615 7.770319 21.422089 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037251 7.839356 24.604763 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230438 6.218578 24.575372 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.242845 3.115852 24.602341 ( 0.0000, 0.0000, 2.8000) 69 O 1.991406 1.557261 24.728614 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.243152 -0.007067 24.603322 ( 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 04:41:45 -2.46 +inf -502.704471 3 1 +3.3644 iter: 2 04:42:48 -2.11 -2.40 -524.162488 3 1 +4.8839 iter: 3 04:43:50 -2.04 -1.46 -502.210648 3 1 +3.0961 iter: 4 04:44:53 -2.72 -2.65 -502.471402 3 1 +3.3634 iter: 5 04:45:56 -3.22 -2.87 -502.470962 3 1 +3.7435 iter: 6 04:46:58 -3.70 -3.22 -502.468387 3 1 +3.7667 iter: 7 04:48:01 -4.18 -3.39 -502.466286 3 1 +3.7612 iter: 8 04:49:04 -4.59 -3.42 -502.472910 2 1 +3.8142 iter: 9 04:50:06 -4.95 -3.27 -502.466274 3 1 +3.7857 iter: 10 04:51:09 -5.14 -3.52 -502.466202 3 1 +3.7811 iter: 11 04:52:11 -5.35 -3.60 -502.468526 3 1 +3.8169 iter: 12 04:53:13 -5.52 -3.56 -502.465732 3 1 +3.7871 iter: 13 04:54:15 -5.29 -3.83 -502.464942 2 1 +3.7854 iter: 14 04:55:17 -5.52 -3.91 -502.465701 2 1 +3.7919 iter: 15 04:56:20 -5.95 -4.09 -502.465498 2 1 +3.7922 iter: 16 04:57:22 -6.58 -4.09 -502.465496 2 1 +3.7904 iter: 17 04:58:24 -6.59 -4.20 -502.466438 2 1 +3.8043 iter: 18 04:59:27 -6.66 -4.15 -502.465634 2 1 +3.7934 iter: 19 05:00:30 -6.64 -4.16 -502.465917 2 1 +3.7966 iter: 20 05:01:32 -6.58 -4.41 -502.466220 2 1 +3.7984 iter: 21 05:02:35 -7.01 -4.44 -502.466110 2 1 +3.7992 iter: 22 05:03:37 -7.17 -4.52 -502.466153 2 1 +3.7988 iter: 23 05:04:40 -7.25 -4.65 -502.466442 2 1 +3.8029 iter: 24 05:05:42 -7.55 -4.48 -502.466107 2 1 +3.7989 Converged after 24 iterations. Dipole moment: (-70.549626, -45.221158, -0.011841) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.796062) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000262) 1 O ( 0.000000, 0.000000, 0.025740) 2 O ( 0.000000, 0.000000, -0.009035) 3 O ( 0.000000, 0.000000, -0.009018) 4 O ( 0.000000, 0.000000, -0.007163) 5 O ( 0.000000, 0.000000, -0.001464) 6 O ( 0.000000, 0.000000, -0.001265) 7 O ( 0.000000, 0.000000, -0.001224) 8 O ( 0.000000, 0.000000, 0.003378) 9 O ( 0.000000, 0.000000, 0.081109) 10 O ( 0.000000, 0.000000, 0.002185) 11 O ( 0.000000, 0.000000, 0.001190) 12 O ( 0.000000, 0.000000, -0.143927) 13 O ( 0.000000, 0.000000, 0.054928) 14 O ( 0.000000, 0.000000, -0.000275) 15 O ( 0.000000, 0.000000, 0.025746) 16 O ( 0.000000, 0.000000, -0.008254) 17 O ( 0.000000, 0.000000, -0.008277) 18 O ( 0.000000, 0.000000, -0.007151) 19 O ( 0.000000, 0.000000, -0.001390) 20 O ( 0.000000, 0.000000, -0.001543) 21 O ( 0.000000, 0.000000, -0.001537) 22 O ( 0.000000, 0.000000, 0.002801) 23 O ( 0.000000, 0.000000, 0.081137) 24 O ( 0.000000, 0.000000, -0.000483) 25 O ( 0.000000, 0.000000, -0.000939) 26 O ( 0.000000, 0.000000, -0.143815) 27 O ( 0.000000, 0.000000, 0.007592) 28 O ( 0.000000, 0.000000, 0.006683) 29 O ( 0.000000, 0.000000, -0.000465) 30 O ( 0.000000, 0.000000, 0.025873) 31 O ( 0.000000, 0.000000, -0.008254) 32 O ( 0.000000, 0.000000, -0.008279) 33 O ( 0.000000, 0.000000, -0.005774) 34 O ( 0.000000, 0.000000, -0.001787) 35 O ( 0.000000, 0.000000, -0.001542) 36 O ( 0.000000, 0.000000, -0.001534) 37 O ( 0.000000, 0.000000, 0.002481) 38 O ( 0.000000, 0.000000, 0.077819) 39 O ( 0.000000, 0.000000, -0.000495) 40 O ( 0.000000, 0.000000, -0.000943) 41 O ( 0.000000, 0.000000, 0.007916) 42 O ( 0.000000, 0.000000, 0.006921) 43 O ( 0.000000, 0.000000, 0.137729) 44 O ( 0.000000, 0.000000, 0.137745) 45 O ( 0.000000, 0.000000, 0.138472) 46 Ru ( 0.000000, 0.000000, -0.134398) 47 Ru ( 0.000000, 0.000000, 0.566701) 48 Ru ( 0.000000, 0.000000, -0.091955) 49 Ru ( 0.000000, 0.000000, 0.003924) 50 Ru ( 0.000000, 0.000000, 0.106046) 51 Ru ( 0.000000, 0.000000, 0.013920) 52 Ru ( 0.000000, 0.000000, -1.094410) 53 Ru ( 0.000000, 0.000000, -0.134325) 54 Ru ( 0.000000, 0.000000, 0.573877) 55 Ru ( 0.000000, 0.000000, -0.091956) 56 Ru ( 0.000000, 0.000000, 0.003790) 57 Ru ( 0.000000, 0.000000, 0.106539) 58 Ru ( 0.000000, 0.000000, 0.049395) 59 Ru ( 0.000000, 0.000000, -0.339013) 60 Ru ( 0.000000, 0.000000, -0.110801) 61 Ru ( 0.000000, 0.000000, 0.573747) 62 Ru ( 0.000000, 0.000000, -0.099788) 63 Ru ( 0.000000, 0.000000, 0.003935) 64 Ru ( 0.000000, 0.000000, 0.017046) 65 Ru ( 0.000000, 0.000000, 0.049041) 66 Ru ( 0.000000, 0.000000, -0.338796) 67 Ni ( 0.000000, 0.000000, 1.111434) 68 Ni ( 0.000000, 0.000000, 1.180998) 69 O ( 0.000000, 0.000000, 0.054234) 70 Ni ( 0.000000, 0.000000, 1.182647) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +394.200102 Potential: -538.727962 External: +0.000000 XC: -379.792766 Entropy (-ST): -1.548160 Local: +22.628598 -------------------------- Free energy: -503.240187 Extrapolated: -502.466107 Dipole-layer corrected work functions: 5.648694, 5.684618 eV Spin contamination: 3.299293 electrons Fermi level: -5.66666 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.88961 0.30096 -5.61934 0.12795 0 332 -5.82161 0.27495 -5.59708 0.11092 0 333 -5.81533 0.27186 -5.54355 0.07533 0 334 -5.75039 0.23263 -5.53368 0.06973 1 331 -5.82229 0.27528 -5.62636 0.13354 1 332 -5.79644 0.26183 -5.59281 0.10778 1 333 -5.78432 0.25478 -5.55623 0.08298 1 334 -5.68459 0.18157 -5.53903 0.07273 No gap Forces in eV/Ang: 0 O -0.00192 -0.01008 -0.32338 1 O -0.00186 0.00296 0.38783 2 O -0.46513 0.00001 -0.67084 3 O 0.46618 -0.00001 -0.67093 4 O -0.01151 0.00189 0.06630 5 O -0.02001 0.09189 0.18487 6 O -0.02616 0.00000 -0.06540 7 O 0.02546 0.00004 -0.06652 8 O 0.00238 -0.08489 0.07522 9 O 0.03114 -0.00842 0.02908 10 O -0.02650 -0.00082 0.03539 11 O 0.04462 0.00328 0.05317 12 O -0.04390 -0.09005 0.08876 13 O 0.09790 -0.00940 0.00081 14 O -0.00184 0.01057 -0.32361 15 O -0.00191 -0.00306 0.38778 16 O -0.47497 -0.00303 -0.67016 17 O 0.47502 -0.00339 -0.67040 18 O -0.01273 -0.00174 0.06743 19 O -0.02120 -0.09100 0.18432 20 O -0.02645 -0.00717 -0.07005 21 O 0.02527 -0.00728 -0.07312 22 O -0.00819 0.09061 0.06559 23 O 0.03219 0.01256 0.02292 24 O -0.00623 0.00194 0.02578 25 O 0.03925 -0.02793 0.03340 26 O -0.04330 0.08638 0.08074 27 O 0.06259 -0.00609 0.03459 28 O -0.04702 -0.02527 0.05180 29 O -0.00107 -0.00012 -0.32182 30 O -0.00159 0.00000 0.37077 31 O -0.47493 0.00302 -0.67014 32 O 0.47501 0.00340 -0.67036 33 O -0.00107 -0.00324 0.08901 34 O -0.01429 0.00157 0.20404 35 O -0.02629 0.00753 -0.07035 36 O 0.02500 0.00764 -0.07357 37 O 0.05587 0.00256 0.13040 38 O 0.00177 0.00069 0.06163 39 O -0.00545 -0.00026 0.02406 40 O 0.03868 0.02516 0.02938 41 O 0.06716 0.00554 0.03944 42 O -0.04910 0.02607 0.05122 43 O -0.00022 -0.00070 1.51865 44 O -0.00020 0.00064 1.51858 45 O -0.00031 -0.00004 1.51431 46 Ru -0.00126 -0.00362 1.63641 47 Ru -0.00026 0.00007 -2.45984 48 Ru 0.00673 0.01684 0.18394 49 Ru 0.01351 -0.00077 -0.39061 50 Ru 0.00544 -0.00086 -0.02966 51 Ru 0.01891 0.00031 0.08549 52 Ru 0.03198 -0.00558 0.09988 53 Ru -0.00125 0.00366 1.63656 54 Ru 0.00043 0.00511 -2.46714 55 Ru 0.00691 -0.01656 0.18363 56 Ru 0.01039 0.03663 -0.36522 57 Ru 0.00655 0.00126 -0.02834 58 Ru 0.01373 0.01578 0.07927 59 Ru -0.00547 -0.07821 0.06985 60 Ru -0.00088 -0.00006 1.64310 61 Ru 0.00039 -0.00519 -2.46699 62 Ru 0.00439 0.00078 0.09757 63 Ru 0.01046 -0.03660 -0.36489 64 Ru 0.01010 -0.00033 -0.01539 65 Ru 0.01283 -0.01374 0.08076 66 Ru -0.00338 0.08344 0.07213 67 Ni -0.00595 -0.00538 -0.00884 68 Ni -0.06756 0.06325 -0.03675 69 O -0.08997 -0.01945 -0.00012 70 Ni -0.07018 -0.03217 -0.04275 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru Ni O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.198761 0.003605 20.150725 ( 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 0.029084 -0.008409 23.357280 ( 0.0000, 0.0000, 0.0000) 9 O 3.201007 -0.012187 22.617392 ( 0.0000, 0.0000, 0.0000) 10 O 1.240526 1.554872 21.406556 ( 0.0000, 0.0000, 0.0000) 11 O 5.153412 1.554633 21.409960 ( 0.0000, 0.0000, 0.0000) 12 O 0.040510 0.058799 25.895664 ( 0.0000, 0.0000, 0.0000) 13 O 4.489454 1.554657 24.728005 ( 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 3.198890 3.105277 20.150679 ( 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 0.030468 3.119630 23.357775 ( 0.0000, 0.0000, 0.0000) 23 O 3.201180 3.121200 22.617480 ( 0.0000, 0.0000, 0.0000) 24 O 1.240743 4.672070 21.395643 ( 0.0000, 0.0000, 0.0000) 25 O 5.155989 4.673257 21.401872 ( 0.0000, 0.0000, 0.0000) 26 O 0.037816 3.053044 25.897992 ( 0.0000, 0.0000, 0.0000) 27 O 4.531602 4.697420 24.838827 ( 0.0000, 0.0000, 0.0000) 28 O 1.935115 4.703415 24.839173 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197463 6.217714 20.136791 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.021968 6.219003 23.406362 ( 0.0000, 0.0000, 0.0000) 38 O 3.202577 6.217530 22.613083 ( 0.0000, 0.0000, 0.0000) 39 O 1.240618 7.763340 21.396012 ( 0.0000, 0.0000, 0.0000) 40 O 5.156129 7.762184 21.402140 ( 0.0000, 0.0000, 0.0000) 41 O 4.531757 7.741465 24.839232 ( 0.0000, 0.0000, 0.0000) 42 O 1.935986 7.732289 24.839098 ( 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 0.000272 -0.009922 21.402860 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196383 1.554450 21.434363 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.041891 1.557204 24.813185 ( 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 0.000345 3.119199 21.402709 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.197640 4.664216 21.421100 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.037061 4.596170 24.609308 ( 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 0.000426 6.217711 21.412319 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197706 7.770887 21.421044 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037386 7.842221 24.609729 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229618 6.218271 24.577729 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.242348 3.117021 24.607658 ( 0.0000, 0.0000, 2.8000) 69 O 1.985728 1.556787 24.729114 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.243076 -0.008498 24.608450 ( 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 05:08:10 -2.54 +inf -502.487798 3 1 +3.5962 iter: 2 05:09:12 -2.94 -2.92 -503.602182 4 1 +3.6458 iter: 3 05:10:15 -3.03 -2.10 -502.499414 3 1 +3.7092 iter: 4 05:11:17 -3.54 -2.66 -502.473388 3 1 +3.6754 iter: 5 05:12:20 -4.14 -3.08 -502.470569 3 1 +3.7581 iter: 6 05:13:22 -4.60 -3.32 -502.470409 2 1 +3.7948 iter: 7 05:14:23 -5.04 -3.57 -502.470839 2 1 +3.8102 iter: 8 05:15:26 -5.19 -3.60 -502.469227 3 1 +3.7970 iter: 9 05:16:28 -5.28 -3.69 -502.471810 2 1 +3.8207 iter: 10 05:17:31 -5.31 -3.61 -502.469827 3 1 +3.8074 iter: 11 05:18:33 -5.51 -4.09 -502.469438 2 1 +3.7958 iter: 12 05:19:35 -6.16 -4.08 -502.469759 2 1 +3.8038 iter: 13 05:20:38 -6.50 -4.21 -502.469570 2 1 +3.8004 iter: 14 05:21:40 -6.66 -4.22 -502.470332 2 1 +3.8081 iter: 15 05:22:42 -6.74 -4.09 -502.469650 2 1 +3.8018 iter: 16 05:23:45 -6.62 -4.30 -502.470018 2 1 +3.8060 iter: 17 05:24:48 -6.66 -4.55 -502.469900 2 1 +3.8034 iter: 18 05:25:50 -6.88 -4.68 -502.470018 2 1 +3.8053 iter: 19 05:26:53 -7.50 -4.77 -502.469939 2 1 +3.8037 Converged after 19 iterations. Dipole moment: (-70.030897, -44.742632, -0.016984) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.802342) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000396) 1 O ( 0.000000, 0.000000, 0.025760) 2 O ( 0.000000, 0.000000, -0.009221) 3 O ( 0.000000, 0.000000, -0.009203) 4 O ( 0.000000, 0.000000, -0.007289) 5 O ( 0.000000, 0.000000, -0.001470) 6 O ( 0.000000, 0.000000, -0.001227) 7 O ( 0.000000, 0.000000, -0.001194) 8 O ( 0.000000, 0.000000, 0.003356) 9 O ( 0.000000, 0.000000, 0.080930) 10 O ( 0.000000, 0.000000, 0.002228) 11 O ( 0.000000, 0.000000, 0.001264) 12 O ( 0.000000, 0.000000, -0.145087) 13 O ( 0.000000, 0.000000, 0.058638) 14 O ( 0.000000, 0.000000, -0.000404) 15 O ( 0.000000, 0.000000, 0.025764) 16 O ( 0.000000, 0.000000, -0.008423) 17 O ( 0.000000, 0.000000, -0.008438) 18 O ( 0.000000, 0.000000, -0.007284) 19 O ( 0.000000, 0.000000, -0.001383) 20 O ( 0.000000, 0.000000, -0.001524) 21 O ( 0.000000, 0.000000, -0.001519) 22 O ( 0.000000, 0.000000, 0.002765) 23 O ( 0.000000, 0.000000, 0.080957) 24 O ( 0.000000, 0.000000, -0.000481) 25 O ( 0.000000, 0.000000, -0.000848) 26 O ( 0.000000, 0.000000, -0.145427) 27 O ( 0.000000, 0.000000, 0.007606) 28 O ( 0.000000, 0.000000, 0.006675) 29 O ( 0.000000, 0.000000, -0.000522) 30 O ( 0.000000, 0.000000, 0.025943) 31 O ( 0.000000, 0.000000, -0.008424) 32 O ( 0.000000, 0.000000, -0.008441) 33 O ( 0.000000, 0.000000, -0.005868) 34 O ( 0.000000, 0.000000, -0.001845) 35 O ( 0.000000, 0.000000, -0.001524) 36 O ( 0.000000, 0.000000, -0.001516) 37 O ( 0.000000, 0.000000, 0.001996) 38 O ( 0.000000, 0.000000, 0.076920) 39 O ( 0.000000, 0.000000, -0.000488) 40 O ( 0.000000, 0.000000, -0.000851) 41 O ( 0.000000, 0.000000, 0.007917) 42 O ( 0.000000, 0.000000, 0.006888) 43 O ( 0.000000, 0.000000, 0.138664) 44 O ( 0.000000, 0.000000, 0.138687) 45 O ( 0.000000, 0.000000, 0.139461) 46 Ru ( 0.000000, 0.000000, -0.136810) 47 Ru ( 0.000000, 0.000000, 0.570151) 48 Ru ( 0.000000, 0.000000, -0.092760) 49 Ru ( 0.000000, 0.000000, 0.004550) 50 Ru ( 0.000000, 0.000000, 0.106630) 51 Ru ( 0.000000, 0.000000, 0.015613) 52 Ru ( 0.000000, 0.000000, -1.098157) 53 Ru ( 0.000000, 0.000000, -0.136691) 54 Ru ( 0.000000, 0.000000, 0.577862) 55 Ru ( 0.000000, 0.000000, -0.092841) 56 Ru ( 0.000000, 0.000000, 0.003639) 57 Ru ( 0.000000, 0.000000, 0.106942) 58 Ru ( 0.000000, 0.000000, 0.048236) 59 Ru ( 0.000000, 0.000000, -0.339076) 60 Ru ( 0.000000, 0.000000, -0.112474) 61 Ru ( 0.000000, 0.000000, 0.577703) 62 Ru ( 0.000000, 0.000000, -0.100550) 63 Ru ( 0.000000, 0.000000, 0.003720) 64 Ru ( 0.000000, 0.000000, 0.016975) 65 Ru ( 0.000000, 0.000000, 0.047690) 66 Ru ( 0.000000, 0.000000, -0.338207) 67 Ni ( 0.000000, 0.000000, 1.108639) 68 Ni ( 0.000000, 0.000000, 1.187226) 69 O ( 0.000000, 0.000000, 0.054767) 70 Ni ( 0.000000, 0.000000, 1.188031) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +393.337506 Potential: -538.051649 External: +0.000000 XC: -379.612750 Entropy (-ST): -1.549689 Local: +22.631798 -------------------------- Free energy: -503.244784 Extrapolated: -502.469939 Dipole-layer corrected work functions: 5.647526, 5.699055 eV Spin contamination: 3.316925 electrons Fermi level: -5.67329 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.89796 0.30145 -5.62705 0.12880 0 332 -5.82885 0.27524 -5.60526 0.11206 0 333 -5.82193 0.27184 -5.54919 0.07476 0 334 -5.75436 0.23076 -5.53989 0.06950 1 331 -5.82905 0.27534 -5.63111 0.13203 1 332 -5.80212 0.26129 -5.59955 0.10786 1 333 -5.79053 0.25453 -5.56334 0.08328 1 334 -5.69182 0.18207 -5.54588 0.07285 No gap Forces in eV/Ang: 0 O -0.00187 -0.01116 -0.32337 1 O -0.00194 0.00222 0.38803 2 O -0.46457 0.00000 -0.66924 3 O 0.46552 -0.00002 -0.66936 4 O -0.01262 0.00016 0.09303 5 O -0.01680 0.09297 0.19087 6 O -0.02431 0.00004 -0.07000 7 O 0.02374 0.00007 -0.06993 8 O -0.00413 -0.03598 0.03499 9 O 0.03031 -0.01201 0.10295 10 O -0.02117 -0.00143 0.06520 11 O 0.05884 0.00225 0.09559 12 O -0.02355 -0.04578 -0.01003 13 O 0.08369 0.00124 -0.00698 14 O -0.00180 0.01167 -0.32365 15 O -0.00200 -0.00234 0.38800 16 O -0.47484 -0.00281 -0.66862 17 O 0.47493 -0.00309 -0.66883 18 O -0.01400 -0.00002 0.09347 19 O -0.01782 -0.09176 0.19071 20 O -0.02602 -0.00761 -0.07239 21 O 0.02447 -0.00841 -0.07606 22 O -0.01196 0.04422 0.02347 23 O 0.03193 0.01424 0.09840 24 O 0.00967 0.00575 0.05125 25 O 0.01288 -0.02132 0.06770 26 O -0.02024 0.04680 -0.00753 27 O 0.06421 -0.00160 0.03409 28 O -0.04095 -0.02589 0.05025 29 O -0.00116 -0.00014 -0.32070 30 O -0.00097 0.00002 0.36865 31 O -0.47478 0.00281 -0.66861 32 O 0.47492 0.00312 -0.66880 33 O 0.00574 -0.00242 0.13697 34 O -0.01072 0.00141 0.20017 35 O -0.02591 0.00790 -0.07260 36 O 0.02428 0.00871 -0.07636 37 O 0.05310 0.00177 0.01700 38 O 0.00302 0.00135 0.14521 39 O 0.01067 -0.00462 0.04884 40 O 0.01142 0.02064 0.06523 41 O 0.06456 0.00282 0.03604 42 O -0.04462 0.03087 0.05127 43 O -0.00018 -0.00066 1.52018 44 O -0.00017 0.00062 1.52009 45 O -0.00037 -0.00004 1.51554 46 Ru -0.00113 -0.00433 1.63953 47 Ru -0.00007 0.00005 -2.45858 48 Ru 0.00677 0.02035 0.18011 49 Ru 0.01245 -0.00066 -0.37920 50 Ru 0.01478 0.01227 -0.03969 51 Ru 0.01315 0.00145 0.01606 52 Ru 0.01598 -0.01012 0.19004 53 Ru -0.00112 0.00434 1.63973 54 Ru 0.00033 0.00650 -2.46603 55 Ru 0.00702 -0.01995 0.18028 56 Ru 0.01057 0.03185 -0.35657 57 Ru 0.01491 -0.01081 -0.03949 58 Ru 0.00911 0.03420 0.03700 59 Ru -0.01008 -0.03513 0.11045 60 Ru -0.00088 -0.00004 1.64651 61 Ru 0.00028 -0.00655 -2.46590 62 Ru 0.00200 0.00060 0.08125 63 Ru 0.01059 -0.03194 -0.35641 64 Ru 0.01399 0.00006 0.02575 65 Ru 0.00765 -0.03263 0.03999 66 Ru -0.00760 0.03540 0.11335 67 Ni 0.00503 -0.00170 -0.01573 68 Ni -0.06507 0.04699 -0.05810 69 O -0.04835 -0.00946 -0.00437 70 Ni -0.07017 -0.02332 -0.06130 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru Ni O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.198702 0.004163 20.151595 ( 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 0.027885 -0.012443 23.361370 ( 0.0000, 0.0000, 0.0000) 9 O 3.203551 -0.013287 22.617098 ( 0.0000, 0.0000, 0.0000) 10 O 1.239795 1.554877 21.408175 ( 0.0000, 0.0000, 0.0000) 11 O 5.154952 1.554806 21.410409 ( 0.0000, 0.0000, 0.0000) 12 O 0.035240 0.057561 25.904508 ( 0.0000, 0.0000, 0.0000) 13 O 4.491487 1.554094 24.729471 ( 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 3.198800 3.104735 20.151588 ( 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 0.029269 3.124012 23.361702 ( 0.0000, 0.0000, 0.0000) 23 O 3.203667 3.122441 22.617156 ( 0.0000, 0.0000, 0.0000) 24 O 1.241078 4.671982 21.395302 ( 0.0000, 0.0000, 0.0000) 25 O 5.157516 4.673007 21.400915 ( 0.0000, 0.0000, 0.0000) 26 O 0.032694 3.054103 25.906645 ( 0.0000, 0.0000, 0.0000) 27 O 4.534625 4.699167 24.847411 ( 0.0000, 0.0000, 0.0000) 28 O 1.933150 4.702685 24.847792 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197071 6.217614 20.137700 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.025100 6.219209 23.412210 ( 0.0000, 0.0000, 0.0000) 38 O 3.203152 6.217541 22.613075 ( 0.0000, 0.0000, 0.0000) 39 O 1.240964 7.763522 21.395617 ( 0.0000, 0.0000, 0.0000) 40 O 5.157609 7.762349 21.401007 ( 0.0000, 0.0000, 0.0000) 41 O 4.534854 7.740019 24.847861 ( 0.0000, 0.0000, 0.0000) 42 O 1.934116 7.732966 24.847503 ( 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 0.000574 -0.010273 21.402913 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197243 1.554479 21.436731 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.041669 1.557038 24.821808 ( 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 0.000708 3.119609 21.402820 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.198629 4.664402 21.421828 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036937 4.593208 24.613754 ( 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 0.001565 6.217726 21.412529 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198680 7.770740 21.421757 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037383 7.845603 24.614384 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229352 6.218033 24.577235 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.240554 3.119028 24.608637 ( 0.0000, 0.0000, 2.8000) 69 O 1.980903 1.556070 24.730136 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.241435 -0.010089 24.609218 ( 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 05:29:16 -2.65 +inf -502.529129 2 1 +3.6572 iter: 2 05:30:19 -2.64 -2.70 -507.976226 3 1 +3.3333 iter: 3 05:31:22 -2.63 -1.74 -502.357431 3 1 +3.3556 iter: 4 05:32:24 -3.32 -3.05 -502.455274 3 1 +3.6708 iter: 5 05:33:27 -3.61 -3.38 -502.469179 3 1 +3.6896 iter: 6 05:34:28 -4.07 -3.32 -502.472871 3 1 +3.7598 iter: 7 05:35:31 -4.60 -3.46 -502.473739 2 1 +3.7757 iter: 8 05:36:33 -5.12 -3.63 -502.473615 2 1 +3.7899 iter: 9 05:37:36 -5.37 -3.74 -502.474007 2 1 +3.8046 iter: 10 05:38:38 -5.51 -3.82 -502.473780 2 1 +3.8011 iter: 11 05:39:41 -5.66 -4.02 -502.475632 2 1 +3.8157 iter: 12 05:40:43 -5.92 -3.70 -502.473547 2 1 +3.8005 iter: 13 05:41:45 -6.07 -4.02 -502.473283 3 1 +3.7877 iter: 14 05:42:48 -6.16 -4.08 -502.473755 2 1 +3.7980 iter: 15 05:43:51 -6.52 -4.29 -502.473714 2 1 +3.7976 iter: 16 05:44:53 -6.95 -4.42 -502.473685 2 1 +3.7966 iter: 17 05:45:56 -7.05 -4.42 -502.474296 2 1 +3.8026 iter: 18 05:46:58 -6.97 -4.13 -502.473627 2 1 +3.7971 iter: 19 05:48:01 -6.90 -4.44 -502.473453 2 1 +3.7926 iter: 20 05:49:03 -7.13 -4.52 -502.473752 2 1 +3.7975 iter: 21 05:50:05 -7.26 -4.68 -502.473771 2 1 +3.7976 iter: 22 05:51:08 -7.50 -4.95 -502.473742 2 1 +3.7970 Converged after 22 iterations. Dipole moment: (-69.651963, -44.189806, -0.018762) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.796240) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000460) 1 O ( 0.000000, 0.000000, 0.025819) 2 O ( 0.000000, 0.000000, -0.009248) 3 O ( 0.000000, 0.000000, -0.009229) 4 O ( 0.000000, 0.000000, -0.007494) 5 O ( 0.000000, 0.000000, -0.001522) 6 O ( 0.000000, 0.000000, -0.001221) 7 O ( 0.000000, 0.000000, -0.001191) 8 O ( 0.000000, 0.000000, 0.003100) 9 O ( 0.000000, 0.000000, 0.080539) 10 O ( 0.000000, 0.000000, 0.002203) 11 O ( 0.000000, 0.000000, 0.001308) 12 O ( 0.000000, 0.000000, -0.144765) 13 O ( 0.000000, 0.000000, 0.060713) 14 O ( 0.000000, 0.000000, -0.000466) 15 O ( 0.000000, 0.000000, 0.025822) 16 O ( 0.000000, 0.000000, -0.008443) 17 O ( 0.000000, 0.000000, -0.008449) 18 O ( 0.000000, 0.000000, -0.007489) 19 O ( 0.000000, 0.000000, -0.001435) 20 O ( 0.000000, 0.000000, -0.001533) 21 O ( 0.000000, 0.000000, -0.001526) 22 O ( 0.000000, 0.000000, 0.002516) 23 O ( 0.000000, 0.000000, 0.080533) 24 O ( 0.000000, 0.000000, -0.000539) 25 O ( 0.000000, 0.000000, -0.000823) 26 O ( 0.000000, 0.000000, -0.145383) 27 O ( 0.000000, 0.000000, 0.007186) 28 O ( 0.000000, 0.000000, 0.006674) 29 O ( 0.000000, 0.000000, -0.000528) 30 O ( 0.000000, 0.000000, 0.026027) 31 O ( 0.000000, 0.000000, -0.008445) 32 O ( 0.000000, 0.000000, -0.008452) 33 O ( 0.000000, 0.000000, -0.006048) 34 O ( 0.000000, 0.000000, -0.001930) 35 O ( 0.000000, 0.000000, -0.001533) 36 O ( 0.000000, 0.000000, -0.001525) 37 O ( 0.000000, 0.000000, 0.001463) 38 O ( 0.000000, 0.000000, 0.075933) 39 O ( 0.000000, 0.000000, -0.000540) 40 O ( 0.000000, 0.000000, -0.000822) 41 O ( 0.000000, 0.000000, 0.007409) 42 O ( 0.000000, 0.000000, 0.006795) 43 O ( 0.000000, 0.000000, 0.138685) 44 O ( 0.000000, 0.000000, 0.138708) 45 O ( 0.000000, 0.000000, 0.139513) 46 Ru ( 0.000000, 0.000000, -0.137454) 47 Ru ( 0.000000, 0.000000, 0.570500) 48 Ru ( 0.000000, 0.000000, -0.092838) 49 Ru ( 0.000000, 0.000000, 0.004818) 50 Ru ( 0.000000, 0.000000, 0.106104) 51 Ru ( 0.000000, 0.000000, 0.015494) 52 Ru ( 0.000000, 0.000000, -1.097574) 53 Ru ( 0.000000, 0.000000, -0.137307) 54 Ru ( 0.000000, 0.000000, 0.578438) 55 Ru ( 0.000000, 0.000000, -0.092964) 56 Ru ( 0.000000, 0.000000, 0.003267) 57 Ru ( 0.000000, 0.000000, 0.106304) 58 Ru ( 0.000000, 0.000000, 0.045216) 59 Ru ( 0.000000, 0.000000, -0.341220) 60 Ru ( 0.000000, 0.000000, -0.112558) 61 Ru ( 0.000000, 0.000000, 0.578291) 62 Ru ( 0.000000, 0.000000, -0.100502) 63 Ru ( 0.000000, 0.000000, 0.003315) 64 Ru ( 0.000000, 0.000000, 0.016665) 65 Ru ( 0.000000, 0.000000, 0.044711) 66 Ru ( 0.000000, 0.000000, -0.339384) 67 Ni ( 0.000000, 0.000000, 1.108291) 68 Ni ( 0.000000, 0.000000, 1.192906) 69 O ( 0.000000, 0.000000, 0.054825) 70 Ni ( 0.000000, 0.000000, 1.192798) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +393.116584 Potential: -537.891095 External: +0.000000 XC: -379.553066 Entropy (-ST): -1.551755 Local: +22.629711 -------------------------- Free energy: -503.249620 Extrapolated: -502.473742 Dipole-layer corrected work functions: 5.647680, 5.704602 eV Spin contamination: 3.325392 electrons Fermi level: -5.67614 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.90170 0.30171 -5.62974 0.12868 0 332 -5.83326 0.27598 -5.60914 0.11283 0 333 -5.82381 0.27135 -5.55189 0.07467 0 334 -5.75497 0.22915 -5.54258 0.06941 1 331 -5.83196 0.27536 -5.63295 0.13123 1 332 -5.80451 0.26103 -5.60341 0.10859 1 333 -5.79290 0.25424 -5.56705 0.08381 1 334 -5.69435 0.18180 -5.54930 0.07318 No gap Forces in eV/Ang: 0 O -0.00186 -0.01155 -0.32473 1 O -0.00178 0.00216 0.39069 2 O -0.46475 0.00001 -0.66945 3 O 0.46563 -0.00002 -0.66956 4 O -0.00972 -0.00278 0.09584 5 O -0.01383 0.09456 0.19171 6 O -0.02454 0.00008 -0.07149 7 O 0.02390 0.00010 -0.07118 8 O -0.00623 0.01820 -0.00635 9 O 0.02508 -0.00906 0.14376 10 O 0.00232 -0.00143 0.07150 11 O 0.04344 0.00078 0.10041 12 O 0.00143 0.00795 -0.01597 13 O 0.03095 0.01217 -0.02223 14 O -0.00181 0.01199 -0.32506 15 O -0.00182 -0.00228 0.39063 16 O -0.47536 -0.00310 -0.66884 17 O 0.47547 -0.00331 -0.66903 18 O -0.01098 0.00321 0.09554 19 O -0.01457 -0.09325 0.19156 20 O -0.02741 -0.00760 -0.07240 21 O 0.02560 -0.00867 -0.07651 22 O -0.01446 -0.01076 -0.01552 23 O 0.02707 0.01000 0.14270 24 O 0.02332 0.00685 0.06119 25 O -0.01360 -0.01004 0.08391 26 O 0.00503 -0.01810 -0.02382 27 O 0.02179 -0.01242 0.00639 28 O -0.01259 -0.03036 0.01607 29 O -0.00118 -0.00011 -0.31979 30 O -0.00052 -0.00001 0.37084 31 O -0.47530 0.00309 -0.66883 32 O 0.47545 0.00333 -0.66900 33 O 0.01181 -0.00067 0.12336 34 O -0.00890 0.00119 0.20330 35 O -0.02734 0.00779 -0.07252 36 O 0.02548 0.00888 -0.07665 37 O 0.01676 0.00275 -0.07733 38 O 0.00344 0.00148 0.17924 39 O 0.02363 -0.00602 0.05898 40 O -0.01576 0.01115 0.08234 41 O 0.01876 0.00066 0.01292 42 O -0.01687 0.03743 0.01860 43 O -0.00017 -0.00047 1.52022 44 O -0.00016 0.00045 1.52014 45 O -0.00038 -0.00005 1.51551 46 Ru -0.00097 -0.00401 1.63963 47 Ru 0.00000 0.00006 -2.46009 48 Ru 0.00576 0.02286 0.18959 49 Ru 0.01158 -0.00049 -0.37668 50 Ru 0.01923 0.01436 -0.01622 51 Ru 0.00959 0.00165 -0.02709 52 Ru -0.01751 -0.00724 0.19913 53 Ru -0.00097 0.00402 1.63986 54 Ru 0.00027 0.00615 -2.46696 55 Ru 0.00597 -0.02240 0.18996 56 Ru 0.01058 0.03053 -0.35382 57 Ru 0.01873 -0.01205 -0.01717 58 Ru 0.00542 0.03332 0.01032 59 Ru -0.00967 0.02618 0.11251 60 Ru -0.00086 -0.00005 1.64635 61 Ru 0.00024 -0.00620 -2.46687 62 Ru 0.00021 0.00044 0.08974 63 Ru 0.01055 -0.03075 -0.35373 64 Ru 0.01423 0.00080 0.05984 65 Ru 0.00393 -0.03233 0.01341 66 Ru -0.00811 -0.03220 0.11352 67 Ni 0.01195 0.00227 0.01629 68 Ni -0.04377 0.01686 -0.04445 69 O -0.01462 0.00148 -0.00512 70 Ni -0.04891 -0.00709 -0.04479 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O OOu O O Ru Ni O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO 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 3.198304 0.004273 20.154805 ( 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 0.027323 -0.014935 23.363950 ( 0.0000, 0.0000, 0.0000) 9 O 3.205430 -0.014105 22.619783 ( 0.0000, 0.0000, 0.0000) 10 O 1.239307 1.554834 21.410651 ( 0.0000, 0.0000, 0.0000) 11 O 5.156912 1.554934 21.413356 ( 0.0000, 0.0000, 0.0000) 12 O 0.032820 0.055309 25.908911 ( 0.0000, 0.0000, 0.0000) 13 O 4.494556 1.553953 24.729730 ( 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 3.198346 3.104646 20.154831 ( 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 0.028334 3.126915 23.363893 ( 0.0000, 0.0000, 0.0000) 23 O 3.205601 3.123419 22.619673 ( 0.0000, 0.0000, 0.0000) 24 O 1.241488 4.672106 21.396900 ( 0.0000, 0.0000, 0.0000) 25 O 5.158329 4.672238 21.402905 ( 0.0000, 0.0000, 0.0000) 26 O 0.030396 3.056003 25.910737 ( 0.0000, 0.0000, 0.0000) 27 O 4.537449 4.699431 24.851304 ( 0.0000, 0.0000, 0.0000) 28 O 1.931242 4.701390 24.852130 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197120 6.217518 20.142196 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.027188 6.219366 23.414687 ( 0.0000, 0.0000, 0.0000) 38 O 3.203444 6.217589 22.617249 ( 0.0000, 0.0000, 0.0000) 39 O 1.241395 7.763475 21.397120 ( 0.0000, 0.0000, 0.0000) 40 O 5.158334 7.763066 21.402832 ( 0.0000, 0.0000, 0.0000) 41 O 4.537714 7.739536 24.851975 ( 0.0000, 0.0000, 0.0000) 42 O 1.932121 7.734409 24.851828 ( 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 0.001169 -0.010389 21.402612 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198152 1.554511 21.439676 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.041894 1.556797 24.829391 ( 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 0.001332 3.119796 21.402536 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.199354 4.665154 21.424772 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036657 4.591165 24.618040 ( 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 0.002427 6.217746 21.413690 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199359 7.770060 21.424784 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037190 7.847722 24.618782 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229463 6.217911 24.577085 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.237791 3.121189 24.606985 ( 0.0000, 0.0000, 2.8000) 69 O 1.977450 1.555477 24.730571 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.238552 -0.011278 24.607361 ( 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 05:53:31 -2.79 +inf -502.522916 3 1 +3.9169 iter: 2 05:54:33 -2.89 -2.84 -505.267240 3 1 +3.7129 iter: 3 05:55:35 -2.89 -1.86 -502.413050 3 1 +3.8369 iter: 4 05:56:38 -3.42 -3.15 -502.478832 3 1 +3.8870 iter: 5 05:57:41 -3.81 -3.40 -502.480925 3 1 +3.8071 iter: 6 05:58:43 -4.39 -3.42 -502.478359 2 1 +3.7940 iter: 7 05:59:45 -4.98 -3.60 -502.477315 2 1 +3.7818 iter: 8 06:00:48 -5.50 -3.60 -502.477906 2 1 +3.7857 iter: 9 06:01:51 -5.35 -3.69 -502.482249 2 1 +3.8211 iter: 10 06:02:53 -5.54 -3.49 -502.478878 2 1 +3.7988 iter: 11 06:03:55 -5.80 -3.82 -502.480163 2 1 +3.8133 iter: 12 06:04:58 -5.97 -3.70 -502.479075 2 1 +3.8032 iter: 13 06:06:01 -6.05 -3.94 -502.478555 2 1 +3.7946 iter: 14 06:07:03 -6.33 -4.29 -502.478522 2 1 +3.7962 iter: 15 06:08:05 -6.86 -4.25 -502.478606 2 1 +3.7949 iter: 16 06:09:08 -7.35 -4.49 -502.478538 2 1 +3.7937 iter: 17 06:10:10 -7.39 -4.56 -502.478649 2 1 +3.7947 iter: 18 06:11:13 -7.57 -4.53 -502.478409 2 1 +3.7915 Converged after 18 iterations. Dipole moment: (-69.533513, -43.729563, -0.016036) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.794758) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000592) 1 O ( 0.000000, 0.000000, 0.025718) 2 O ( 0.000000, 0.000000, -0.009419) 3 O ( 0.000000, 0.000000, -0.009400) 4 O ( 0.000000, 0.000000, -0.007648) 5 O ( 0.000000, 0.000000, -0.001454) 6 O ( 0.000000, 0.000000, -0.001241) 7 O ( 0.000000, 0.000000, -0.001207) 8 O ( 0.000000, 0.000000, 0.002617) 9 O ( 0.000000, 0.000000, 0.080538) 10 O ( 0.000000, 0.000000, 0.002157) 11 O ( 0.000000, 0.000000, 0.001344) 12 O ( 0.000000, 0.000000, -0.143345) 13 O ( 0.000000, 0.000000, 0.060768) 14 O ( 0.000000, 0.000000, -0.000599) 15 O ( 0.000000, 0.000000, 0.025721) 16 O ( 0.000000, 0.000000, -0.008616) 17 O ( 0.000000, 0.000000, -0.008616) 18 O ( 0.000000, 0.000000, -0.007641) 19 O ( 0.000000, 0.000000, -0.001373) 20 O ( 0.000000, 0.000000, -0.001557) 21 O ( 0.000000, 0.000000, -0.001548) 22 O ( 0.000000, 0.000000, 0.002044) 23 O ( 0.000000, 0.000000, 0.080489) 24 O ( 0.000000, 0.000000, -0.000586) 25 O ( 0.000000, 0.000000, -0.000831) 26 O ( 0.000000, 0.000000, -0.144057) 27 O ( 0.000000, 0.000000, 0.007274) 28 O ( 0.000000, 0.000000, 0.007326) 29 O ( 0.000000, 0.000000, -0.000646) 30 O ( 0.000000, 0.000000, 0.025915) 31 O ( 0.000000, 0.000000, -0.008618) 32 O ( 0.000000, 0.000000, -0.008620) 33 O ( 0.000000, 0.000000, -0.006218) 34 O ( 0.000000, 0.000000, -0.001888) 35 O ( 0.000000, 0.000000, -0.001556) 36 O ( 0.000000, 0.000000, -0.001547) 37 O ( 0.000000, 0.000000, 0.001146) 38 O ( 0.000000, 0.000000, 0.075868) 39 O ( 0.000000, 0.000000, -0.000581) 40 O ( 0.000000, 0.000000, -0.000825) 41 O ( 0.000000, 0.000000, 0.007395) 42 O ( 0.000000, 0.000000, 0.007354) 43 O ( 0.000000, 0.000000, 0.138689) 44 O ( 0.000000, 0.000000, 0.138710) 45 O ( 0.000000, 0.000000, 0.139515) 46 Ru ( 0.000000, 0.000000, -0.139881) 47 Ru ( 0.000000, 0.000000, 0.571046) 48 Ru ( 0.000000, 0.000000, -0.093331) 49 Ru ( 0.000000, 0.000000, 0.005407) 50 Ru ( 0.000000, 0.000000, 0.104861) 51 Ru ( 0.000000, 0.000000, 0.015002) 52 Ru ( 0.000000, 0.000000, -1.092618) 53 Ru ( 0.000000, 0.000000, -0.139732) 54 Ru ( 0.000000, 0.000000, 0.578701) 55 Ru ( 0.000000, 0.000000, -0.093454) 56 Ru ( 0.000000, 0.000000, 0.003373) 57 Ru ( 0.000000, 0.000000, 0.105039) 58 Ru ( 0.000000, 0.000000, 0.043371) 59 Ru ( 0.000000, 0.000000, -0.342092) 60 Ru ( 0.000000, 0.000000, -0.114567) 61 Ru ( 0.000000, 0.000000, 0.578586) 62 Ru ( 0.000000, 0.000000, -0.100770) 63 Ru ( 0.000000, 0.000000, 0.003428) 64 Ru ( 0.000000, 0.000000, 0.016812) 65 Ru ( 0.000000, 0.000000, 0.043033) 66 Ru ( 0.000000, 0.000000, -0.339632) 67 Ni ( 0.000000, 0.000000, 1.112249) 68 Ni ( 0.000000, 0.000000, 1.196037) 69 O ( 0.000000, 0.000000, 0.054834) 70 Ni ( 0.000000, 0.000000, 1.195584) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +393.076915 Potential: -537.877302 External: +0.000000 XC: -379.535343 Entropy (-ST): -1.553318 Local: +22.633980 -------------------------- Free energy: -503.255068 Extrapolated: -502.478409 Dipole-layer corrected work functions: 5.647653, 5.696306 eV Spin contamination: 3.330466 electrons Fermi level: -5.67198 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.89747 0.30169 -5.62522 0.12839 0 332 -5.83079 0.27678 -5.60471 0.11263 0 333 -5.81813 0.27059 -5.54827 0.07498 0 334 -5.75105 0.22933 -5.53900 0.06973 1 331 -5.82773 0.27533 -5.62795 0.13056 1 332 -5.80030 0.26100 -5.60072 0.10968 1 333 -5.78812 0.25386 -5.56386 0.08442 1 334 -5.68929 0.18106 -5.54612 0.07374 No gap Forces in eV/Ang: 0 O -0.00183 -0.01149 -0.32589 1 O -0.00130 0.00208 0.39623 2 O -0.46499 0.00000 -0.66915 3 O 0.46582 -0.00002 -0.66921 4 O -0.00209 -0.00720 0.07138 5 O -0.01156 0.09625 0.19775 6 O -0.02703 0.00013 -0.06711 7 O 0.02614 0.00013 -0.06782 8 O -0.00454 0.03075 -0.01344 9 O 0.02172 -0.00793 0.14198 10 O 0.03128 -0.00065 0.06491 11 O 0.00835 0.00006 0.07177 12 O 0.01143 0.05264 0.02448 13 O -0.02417 0.01683 -0.02802 14 O -0.00180 0.01178 -0.32623 15 O -0.00131 -0.00219 0.39615 16 O -0.47579 -0.00305 -0.66845 17 O 0.47589 -0.00322 -0.66861 18 O -0.00287 0.00771 0.07024 19 O -0.01180 -0.09481 0.19719 20 O -0.03047 -0.00698 -0.06740 21 O 0.02858 -0.00768 -0.07192 22 O -0.00887 -0.02816 -0.01549 23 O 0.02294 0.00857 0.14458 24 O 0.02963 0.00792 0.05789 25 O -0.01878 0.00466 0.07710 26 O 0.01580 -0.06291 0.01465 27 O -0.02621 -0.00603 -0.00364 28 O 0.01079 -0.03833 0.01588 29 O -0.00103 -0.00002 -0.31974 30 O -0.00036 -0.00006 0.37725 31 O -0.47575 0.00306 -0.66845 32 O 0.47587 0.00324 -0.66860 33 O 0.01666 0.00095 0.06998 34 O -0.00908 0.00095 0.21896 35 O -0.03046 0.00706 -0.06745 36 O 0.02856 0.00780 -0.07188 37 O 0.00858 0.00395 -0.06592 38 O 0.00554 0.00112 0.16555 39 O 0.02866 -0.00662 0.05673 40 O -0.02027 -0.00175 0.07724 41 O -0.03279 -0.00857 -0.00464 42 O 0.00828 0.04507 0.01808 43 O -0.00017 -0.00095 1.51936 44 O -0.00018 0.00094 1.51929 45 O -0.00035 -0.00005 1.51494 46 Ru -0.00086 -0.00412 1.63970 47 Ru -0.00008 0.00005 -2.45751 48 Ru 0.00370 0.02237 0.22114 49 Ru 0.01082 -0.00039 -0.37644 50 Ru 0.01913 0.00847 0.02835 51 Ru 0.00628 0.00098 -0.03491 52 Ru -0.05245 -0.00549 0.11697 53 Ru -0.00086 0.00410 1.63990 54 Ru 0.00028 0.00599 -2.46421 55 Ru 0.00375 -0.02192 0.22149 56 Ru 0.01001 0.03346 -0.35168 57 Ru 0.01873 -0.00656 0.02579 58 Ru 0.00145 0.01743 0.00771 59 Ru -0.00498 0.07670 0.04710 60 Ru -0.00081 -0.00003 1.64606 61 Ru 0.00027 -0.00600 -2.46421 62 Ru -0.00038 0.00043 0.13152 63 Ru 0.00995 -0.03374 -0.35157 64 Ru 0.00515 0.00159 0.07380 65 Ru 0.00043 -0.01679 0.00981 66 Ru -0.00671 -0.08637 0.04580 67 Ni 0.01395 0.00537 0.05281 68 Ni -0.01398 -0.01864 -0.01484 69 O -0.00382 0.00665 0.00432 70 Ni -0.01695 0.01254 -0.01289 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.197773 0.004297 20.160148 ( 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 0.026640 -0.017928 23.367907 ( 0.0000, 0.0000, 0.0000) 9 O 3.208511 -0.015118 22.626166 ( 0.0000, 0.0000, 0.0000) 10 O 1.239490 1.554773 21.414981 ( 0.0000, 0.0000, 0.0000) 11 O 5.159372 1.555124 21.418187 ( 0.0000, 0.0000, 0.0000) 12 O 0.029804 0.053044 25.916405 ( 0.0000, 0.0000, 0.0000) 13 O 4.497635 1.553999 24.728649 ( 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 3.197726 3.104661 20.160198 ( 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 0.027130 3.130469 23.367360 ( 0.0000, 0.0000, 0.0000) 23 O 3.208751 3.124674 22.625897 ( 0.0000, 0.0000, 0.0000) 24 O 1.242595 4.672304 21.399947 ( 0.0000, 0.0000, 0.0000) 25 O 5.159221 4.671240 21.406778 ( 0.0000, 0.0000, 0.0000) 26 O 0.027672 3.057588 25.917613 ( 0.0000, 0.0000, 0.0000) 27 O 4.540035 4.699628 24.855653 ( 0.0000, 0.0000, 0.0000) 28 O 1.929332 4.698664 24.857729 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197514 6.217409 20.149026 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.030467 6.219683 23.417929 ( 0.0000, 0.0000, 0.0000) 38 O 3.203963 6.217664 22.625835 ( 0.0000, 0.0000, 0.0000) 39 O 1.242500 7.763423 21.400024 ( 0.0000, 0.0000, 0.0000) 40 O 5.159084 7.764050 21.406477 ( 0.0000, 0.0000, 0.0000) 41 O 4.540199 7.738776 24.856510 ( 0.0000, 0.0000, 0.0000) 42 O 1.930092 7.737412 24.857427 ( 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 0.002316 -0.010486 21.403626 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199464 1.554564 21.443774 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.040781 1.556378 24.840907 ( 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 0.002523 3.120020 21.403522 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200361 4.666211 21.429571 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.036201 4.590527 24.624921 ( 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 0.003627 6.217810 21.416709 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200292 7.769105 21.429705 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036794 7.848280 24.625788 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229599 6.217829 24.580372 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.233922 3.123421 24.606413 ( 0.0000, 0.0000, 2.8000) 69 O 1.972197 1.554947 24.730564 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.234525 -0.012406 24.606534 ( 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 06:13:35 -2.45 +inf -502.554555 3 1 +3.9779 iter: 2 06:14:38 -2.62 -2.73 -507.283147 3 1 +3.8297 iter: 3 06:15:40 -2.69 -1.74 -502.394610 3 1 +3.8458 iter: 4 06:16:43 -3.23 -2.93 -502.474397 3 1 +3.8703 iter: 5 06:17:45 -3.62 -3.43 -502.482402 3 1 +3.7849 iter: 6 06:18:48 -4.16 -3.38 -502.482604 3 1 +3.7828 iter: 7 06:19:51 -4.70 -3.40 -502.481974 2 1 +3.7633 iter: 8 06:20:54 -4.99 -3.35 -502.484107 2 1 +3.7995 iter: 9 06:21:57 -5.16 -3.58 -502.483778 2 1 +3.7993 iter: 10 06:23:01 -5.33 -3.68 -502.485676 2 1 +3.8102 iter: 11 06:24:04 -5.58 -3.51 -502.482869 2 1 +3.7908 iter: 12 06:25:07 -5.57 -3.99 -502.484482 2 1 +3.8091 iter: 13 06:26:08 -5.98 -3.84 -502.483126 2 1 +3.7926 iter: 14 06:27:07 -6.43 -4.24 -502.483300 2 1 +3.7949 iter: 15 06:28:05 -6.63 -4.30 -502.483047 2 1 +3.7907 iter: 16 06:29:04 -7.00 -4.27 -502.483356 2 1 +3.7940 iter: 17 06:30:03 -7.37 -4.43 -502.483188 2 1 +3.7931 iter: 18 06:31:02 -7.43 -4.45 -502.483269 2 1 +3.7934 Converged after 18 iterations. Dipole moment: (-69.392326, -43.210547, -0.012494) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.793283) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000752) 1 O ( 0.000000, 0.000000, 0.025637) 2 O ( 0.000000, 0.000000, -0.009528) 3 O ( 0.000000, 0.000000, -0.009512) 4 O ( 0.000000, 0.000000, -0.007755) 5 O ( 0.000000, 0.000000, -0.001342) 6 O ( 0.000000, 0.000000, -0.001296) 7 O ( 0.000000, 0.000000, -0.001252) 8 O ( 0.000000, 0.000000, 0.001996) 9 O ( 0.000000, 0.000000, 0.081018) 10 O ( 0.000000, 0.000000, 0.002096) 11 O ( 0.000000, 0.000000, 0.001436) 12 O ( 0.000000, 0.000000, -0.142472) 13 O ( 0.000000, 0.000000, 0.059993) 14 O ( 0.000000, 0.000000, -0.000762) 15 O ( 0.000000, 0.000000, 0.025640) 16 O ( 0.000000, 0.000000, -0.008734) 17 O ( 0.000000, 0.000000, -0.008728) 18 O ( 0.000000, 0.000000, -0.007745) 19 O ( 0.000000, 0.000000, -0.001279) 20 O ( 0.000000, 0.000000, -0.001607) 21 O ( 0.000000, 0.000000, -0.001590) 22 O ( 0.000000, 0.000000, 0.001494) 23 O ( 0.000000, 0.000000, 0.080905) 24 O ( 0.000000, 0.000000, -0.000627) 25 O ( 0.000000, 0.000000, -0.000830) 26 O ( 0.000000, 0.000000, -0.143335) 27 O ( 0.000000, 0.000000, 0.007051) 28 O ( 0.000000, 0.000000, 0.007868) 29 O ( 0.000000, 0.000000, -0.000817) 30 O ( 0.000000, 0.000000, 0.025809) 31 O ( 0.000000, 0.000000, -0.008735) 32 O ( 0.000000, 0.000000, -0.008731) 33 O ( 0.000000, 0.000000, -0.006363) 34 O ( 0.000000, 0.000000, -0.001825) 35 O ( 0.000000, 0.000000, -0.001605) 36 O ( 0.000000, 0.000000, -0.001590) 37 O ( 0.000000, 0.000000, 0.000853) 38 O ( 0.000000, 0.000000, 0.076488) 39 O ( 0.000000, 0.000000, -0.000614) 40 O ( 0.000000, 0.000000, -0.000818) 41 O ( 0.000000, 0.000000, 0.007052) 42 O ( 0.000000, 0.000000, 0.007775) 43 O ( 0.000000, 0.000000, 0.138458) 44 O ( 0.000000, 0.000000, 0.138474) 45 O ( 0.000000, 0.000000, 0.139255) 46 Ru ( 0.000000, 0.000000, -0.141573) 47 Ru ( 0.000000, 0.000000, 0.570274) 48 Ru ( 0.000000, 0.000000, -0.093799) 49 Ru ( 0.000000, 0.000000, 0.005531) 50 Ru ( 0.000000, 0.000000, 0.104246) 51 Ru ( 0.000000, 0.000000, 0.014698) 52 Ru ( 0.000000, 0.000000, -1.087339) 53 Ru ( 0.000000, 0.000000, -0.141443) 54 Ru ( 0.000000, 0.000000, 0.577405) 55 Ru ( 0.000000, 0.000000, -0.093886) 56 Ru ( 0.000000, 0.000000, 0.003230) 57 Ru ( 0.000000, 0.000000, 0.104344) 58 Ru ( 0.000000, 0.000000, 0.042492) 59 Ru ( 0.000000, 0.000000, -0.346549) 60 Ru ( 0.000000, 0.000000, -0.116061) 61 Ru ( 0.000000, 0.000000, 0.577346) 62 Ru ( 0.000000, 0.000000, -0.100969) 63 Ru ( 0.000000, 0.000000, 0.003304) 64 Ru ( 0.000000, 0.000000, 0.017586) 65 Ru ( 0.000000, 0.000000, 0.042428) 66 Ru ( 0.000000, 0.000000, -0.343675) 67 Ni ( 0.000000, 0.000000, 1.119196) 68 Ni ( 0.000000, 0.000000, 1.199814) 69 O ( 0.000000, 0.000000, 0.054772) 70 Ni ( 0.000000, 0.000000, 1.199093) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +392.169072 Potential: -537.151272 External: +0.000000 XC: -379.370845 Entropy (-ST): -1.554741 Local: +22.647147 -------------------------- Free energy: -503.260639 Extrapolated: -502.483269 Dipole-layer corrected work functions: 5.646946, 5.684852 eV Spin contamination: 3.341047 electrons Fermi level: -5.66590 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.89107 0.30160 -5.61886 0.12817 0 332 -5.82597 0.27737 -5.59711 0.11150 0 333 -5.81072 0.26991 -5.54411 0.07610 0 334 -5.74825 0.23166 -5.53437 0.07053 1 331 -5.82213 0.27556 -5.62009 0.12914 1 332 -5.79441 0.26110 -5.59609 0.11075 1 333 -5.78112 0.25331 -5.55898 0.08518 1 334 -5.68308 0.18095 -5.54176 0.07473 No gap Forces in eV/Ang: 0 O -0.00181 -0.01143 -0.32701 1 O -0.00072 0.00239 0.40326 2 O -0.46431 0.00000 -0.66840 3 O 0.46510 -0.00002 -0.66842 4 O 0.01079 -0.01430 -0.00532 5 O -0.00825 0.09865 0.21861 6 O -0.03073 0.00019 -0.06102 7 O 0.02950 0.00015 -0.06277 8 O -0.00005 0.04616 -0.02464 9 O 0.01218 -0.00972 0.09634 10 O 0.06691 0.00110 0.04053 11 O -0.03397 -0.00042 0.03470 12 O 0.01995 0.09681 0.06296 13 O -0.08882 0.01887 -0.02449 14 O -0.00183 0.01155 -0.32735 15 O -0.00067 -0.00252 0.40310 16 O -0.47514 -0.00327 -0.66766 17 O 0.47521 -0.00338 -0.66777 18 O 0.01101 0.01520 -0.00776 19 O -0.00789 -0.09702 0.21724 20 O -0.03433 -0.00659 -0.06158 21 O 0.03243 -0.00659 -0.06592 22 O -0.00287 -0.05311 -0.01520 23 O 0.01233 0.00881 0.10341 24 O 0.02807 0.00965 0.05119 25 O -0.02264 0.02531 0.05042 26 O 0.02455 -0.09700 0.06152 27 O -0.07535 0.00669 -0.00218 28 O 0.03565 -0.02079 0.02447 29 O -0.00086 0.00011 -0.31890 30 O -0.00042 -0.00011 0.38560 31 O -0.47513 0.00328 -0.66767 32 O 0.47520 0.00340 -0.66777 33 O 0.01939 0.00303 0.02378 34 O -0.00923 0.00073 0.25288 35 O -0.03434 0.00658 -0.06158 36 O 0.03248 0.00664 -0.06570 37 O -0.00289 0.00384 -0.02549 38 O 0.00552 0.00037 0.09225 39 O 0.02593 -0.00819 0.05165 40 O -0.02186 -0.02000 0.05420 41 O -0.07925 -0.02177 -0.00783 42 O 0.03538 0.02564 0.02488 43 O -0.00023 -0.00123 1.51926 44 O -0.00023 0.00121 1.51921 45 O -0.00034 -0.00004 1.51515 46 Ru -0.00070 -0.00378 1.63949 47 Ru -0.00015 0.00004 -2.45262 48 Ru 0.00104 0.02208 0.26608 49 Ru 0.00959 -0.00033 -0.37171 50 Ru 0.01338 -0.00113 0.07264 51 Ru 0.00977 0.00062 -0.00192 52 Ru -0.08592 -0.00567 0.02094 53 Ru -0.00071 0.00373 1.63964 54 Ru 0.00041 0.00510 -2.45902 55 Ru 0.00085 -0.02154 0.26619 56 Ru 0.00922 0.03774 -0.34477 57 Ru 0.01279 0.00324 0.07022 58 Ru 0.00214 -0.00331 0.03865 59 Ru -0.00420 0.08857 -0.02956 60 Ru -0.00073 -0.00002 1.64535 61 Ru 0.00044 -0.00508 -2.45914 62 Ru -0.00024 0.00034 0.18660 63 Ru 0.00913 -0.03808 -0.34454 64 Ru -0.00058 0.00198 0.07104 65 Ru 0.00134 0.00336 0.03835 66 Ru -0.00995 -0.09697 -0.03256 67 Ni 0.01503 0.00741 0.08253 68 Ni 0.01939 -0.05134 0.01852 69 O 0.03328 0.01256 0.02710 70 Ni 0.01781 0.03070 0.02316 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.197651 0.004241 20.163311 ( 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 0.026040 -0.019598 23.371214 ( 0.0000, 0.0000, 0.0000) 9 O 3.211372 -0.015913 22.632421 ( 0.0000, 0.0000, 0.0000) 10 O 1.240795 1.554762 21.418685 ( 0.0000, 0.0000, 0.0000) 11 O 5.160574 1.555285 21.421762 ( 0.0000, 0.0000, 0.0000) 12 O 0.027124 0.053271 25.924653 ( 0.0000, 0.0000, 0.0000) 13 O 4.497686 1.554222 24.726864 ( 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 3.197548 3.104764 20.163338 ( 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 0.026213 3.132420 23.370543 ( 0.0000, 0.0000, 0.0000) 23 O 3.211617 3.125623 22.632216 ( 0.0000, 0.0000, 0.0000) 24 O 1.243967 4.672465 21.402559 ( 0.0000, 0.0000, 0.0000) 25 O 5.159653 4.671002 21.409679 ( 0.0000, 0.0000, 0.0000) 26 O 0.025345 3.056861 25.925406 ( 0.0000, 0.0000, 0.0000) 27 O 4.540255 4.700182 24.859505 ( 0.0000, 0.0000, 0.0000) 28 O 1.928927 4.696336 24.862953 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198041 6.217378 20.153708 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.033347 6.220021 23.420916 ( 0.0000, 0.0000, 0.0000) 38 O 3.204532 6.217713 22.633116 ( 0.0000, 0.0000, 0.0000) 39 O 1.243830 7.763407 21.402543 ( 0.0000, 0.0000, 0.0000) 40 O 5.159434 7.764360 21.409263 ( 0.0000, 0.0000, 0.0000) 41 O 4.540287 7.737662 24.860399 ( 0.0000, 0.0000, 0.0000) 42 O 1.929661 7.739953 24.862582 ( 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 0.003354 -0.010561 21.406066 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200588 1.554626 21.446771 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.037981 1.555957 24.851091 ( 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 0.003595 3.120235 21.405924 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.201258 4.666811 21.433360 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.035744 4.591825 24.630944 ( 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 0.004699 6.217894 21.420139 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.201125 7.768563 21.433535 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.036304 7.846890 24.631907 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229645 6.217842 24.586277 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.231597 3.124003 24.608689 ( 0.0000, 0.0000, 2.8000) 69 O 1.968271 1.554927 24.730476 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.232157 -0.012732 24.608693 ( 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 06:33:14 -2.56 +inf -502.601434 3 1 +3.6288 iter: 2 06:34:13 -2.34 -2.54 -514.054359 4 1 +3.5759 iter: 3 06:35:13 -2.34 -1.59 -502.324507 3 1 +3.1094 iter: 4 06:36:12 -3.01 -2.79 -502.461890 3 1 +3.5750 iter: 5 06:37:11 -3.41 -3.30 -502.482143 3 1 +3.6648 iter: 6 06:38:09 -3.87 -3.29 -502.485572 3 1 +3.7412 iter: 7 06:39:08 -4.43 -3.45 -502.486140 2 1 +3.7549 iter: 8 06:40:07 -4.90 -3.57 -502.487069 2 1 +3.7885 iter: 9 06:41:06 -5.33 -3.76 -502.486592 2 1 +3.7873 iter: 10 06:42:05 -5.46 -3.85 -502.487504 2 1 +3.7962 iter: 11 06:43:04 -5.71 -3.75 -502.486313 2 1 +3.7924 iter: 12 06:44:03 -5.98 -4.12 -502.486298 2 1 +3.7900 iter: 13 06:45:03 -6.32 -4.23 -502.486715 2 1 +3.7980 iter: 14 06:46:02 -6.79 -4.35 -502.486437 2 1 +3.7938 iter: 15 06:47:01 -7.16 -4.35 -502.486791 2 1 +3.7980 iter: 16 06:48:01 -7.39 -4.50 -502.486820 2 1 +3.7990 iter: 17 06:48:59 -7.31 -4.57 -502.486933 2 1 +3.7997 iter: 18 06:49:58 -7.51 -4.47 -502.486817 2 1 +3.7991 Converged after 18 iterations. Dipole moment: (-69.194585, -43.002606, -0.010061) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.793800) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000802) 1 O ( 0.000000, 0.000000, 0.025574) 2 O ( 0.000000, 0.000000, -0.009318) 3 O ( 0.000000, 0.000000, -0.009308) 4 O ( 0.000000, 0.000000, -0.007748) 5 O ( 0.000000, 0.000000, -0.001293) 6 O ( 0.000000, 0.000000, -0.001327) 7 O ( 0.000000, 0.000000, -0.001273) 8 O ( 0.000000, 0.000000, 0.001696) 9 O ( 0.000000, 0.000000, 0.081595) 10 O ( 0.000000, 0.000000, 0.002105) 11 O ( 0.000000, 0.000000, 0.001573) 12 O ( 0.000000, 0.000000, -0.143349) 13 O ( 0.000000, 0.000000, 0.059909) 14 O ( 0.000000, 0.000000, -0.000816) 15 O ( 0.000000, 0.000000, 0.025578) 16 O ( 0.000000, 0.000000, -0.008540) 17 O ( 0.000000, 0.000000, -0.008533) 18 O ( 0.000000, 0.000000, -0.007741) 19 O ( 0.000000, 0.000000, -0.001249) 20 O ( 0.000000, 0.000000, -0.001628) 21 O ( 0.000000, 0.000000, -0.001600) 22 O ( 0.000000, 0.000000, 0.001324) 23 O ( 0.000000, 0.000000, 0.081479) 24 O ( 0.000000, 0.000000, -0.000591) 25 O ( 0.000000, 0.000000, -0.000772) 26 O ( 0.000000, 0.000000, -0.144413) 27 O ( 0.000000, 0.000000, 0.006562) 28 O ( 0.000000, 0.000000, 0.007763) 29 O ( 0.000000, 0.000000, -0.000892) 30 O ( 0.000000, 0.000000, 0.025709) 31 O ( 0.000000, 0.000000, -0.008542) 32 O ( 0.000000, 0.000000, -0.008536) 33 O ( 0.000000, 0.000000, -0.006339) 34 O ( 0.000000, 0.000000, -0.001806) 35 O ( 0.000000, 0.000000, -0.001625) 36 O ( 0.000000, 0.000000, -0.001602) 37 O ( 0.000000, 0.000000, 0.000750) 38 O ( 0.000000, 0.000000, 0.077027) 39 O ( 0.000000, 0.000000, -0.000573) 40 O ( 0.000000, 0.000000, -0.000756) 41 O ( 0.000000, 0.000000, 0.006515) 42 O ( 0.000000, 0.000000, 0.007625) 43 O ( 0.000000, 0.000000, 0.137582) 44 O ( 0.000000, 0.000000, 0.137591) 45 O ( 0.000000, 0.000000, 0.138350) 46 Ru ( 0.000000, 0.000000, -0.139544) 47 Ru ( 0.000000, 0.000000, 0.566958) 48 Ru ( 0.000000, 0.000000, -0.093211) 49 Ru ( 0.000000, 0.000000, 0.004539) 50 Ru ( 0.000000, 0.000000, 0.105671) 51 Ru ( 0.000000, 0.000000, 0.014895) 52 Ru ( 0.000000, 0.000000, -1.083989) 53 Ru ( 0.000000, 0.000000, -0.139444) 54 Ru ( 0.000000, 0.000000, 0.573540) 55 Ru ( 0.000000, 0.000000, -0.093254) 56 Ru ( 0.000000, 0.000000, 0.002360) 57 Ru ( 0.000000, 0.000000, 0.105619) 58 Ru ( 0.000000, 0.000000, 0.042142) 59 Ru ( 0.000000, 0.000000, -0.353371) 60 Ru ( 0.000000, 0.000000, -0.114183) 61 Ru ( 0.000000, 0.000000, 0.573531) 62 Ru ( 0.000000, 0.000000, -0.100225) 63 Ru ( 0.000000, 0.000000, 0.002436) 64 Ru ( 0.000000, 0.000000, 0.019667) 65 Ru ( 0.000000, 0.000000, 0.042231) 66 Ru ( 0.000000, 0.000000, -0.350513) 67 Ni ( 0.000000, 0.000000, 1.122523) 68 Ni ( 0.000000, 0.000000, 1.202900) 69 O ( 0.000000, 0.000000, 0.055654) 70 Ni ( 0.000000, 0.000000, 1.201905) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +390.504318 Potential: -535.809369 External: +0.000000 XC: -379.069662 Entropy (-ST): -1.555598 Local: +22.665696 -------------------------- Free energy: -503.264616 Extrapolated: -502.486817 Dipole-layer corrected work functions: 5.647633, 5.678157 eV Spin contamination: 3.344753 electrons Fermi level: -5.66290 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.88779 0.30152 -5.61494 0.12745 0 332 -5.82281 0.27730 -5.59295 0.11065 0 333 -5.80725 0.26967 -5.54392 0.07777 0 334 -5.74931 0.23451 -5.53259 0.07122 1 331 -5.81992 0.27594 -5.61582 0.12814 1 332 -5.79208 0.26149 -5.59380 0.11128 1 333 -5.77813 0.25331 -5.55667 0.08563 1 334 -5.68011 0.18098 -5.54028 0.07562 No gap Forces in eV/Ang: 0 O -0.00174 -0.01159 -0.32933 1 O -0.00046 0.00251 0.40780 2 O -0.46477 0.00000 -0.66933 3 O 0.46553 -0.00002 -0.66934 4 O 0.01650 -0.01313 -0.04228 5 O -0.00527 0.10042 0.24515 6 O -0.03242 0.00019 -0.05842 7 O 0.03120 0.00015 -0.06020 8 O 0.00039 0.03005 -0.01306 9 O -0.00209 -0.01389 0.01854 10 O 0.06612 0.00220 0.02837 11 O -0.03337 0.00052 0.03299 12 O 0.01281 0.09770 0.08945 13 O -0.09508 0.01457 -0.00962 14 O -0.00180 0.01168 -0.32968 15 O -0.00039 -0.00266 0.40761 16 O -0.47550 -0.00333 -0.66859 17 O 0.47553 -0.00340 -0.66867 18 O 0.01700 0.01445 -0.04464 19 O -0.00449 -0.09837 0.24323 20 O -0.03633 -0.00576 -0.05864 21 O 0.03452 -0.00535 -0.06235 22 O -0.00213 -0.04375 -0.00397 23 O -0.00227 0.01042 0.02529 24 O 0.02210 0.01050 0.05328 25 O -0.01769 0.03493 0.03299 26 O 0.01713 -0.09187 0.08853 27 O -0.08274 0.01006 0.01228 28 O 0.03115 -0.00887 0.03465 29 O -0.00073 0.00019 -0.32036 30 O -0.00066 -0.00012 0.39120 31 O -0.47551 0.00334 -0.66860 32 O 0.47553 0.00342 -0.66867 33 O 0.01660 0.00373 -0.01702 34 O -0.00841 0.00068 0.28358 35 O -0.03637 0.00577 -0.05862 36 O 0.03463 0.00543 -0.06203 37 O -0.01065 0.00193 0.01821 38 O 0.00702 0.00027 0.03925 39 O 0.01942 -0.00932 0.05435 40 O -0.01575 -0.02821 0.03818 41 O -0.08641 -0.02299 0.00757 42 O 0.02937 0.00991 0.03510 43 O -0.00028 -0.00158 1.51805 44 O -0.00029 0.00154 1.51802 45 O -0.00039 -0.00003 1.51404 46 Ru -0.00059 -0.00369 1.63777 47 Ru -0.00010 0.00003 -2.45215 48 Ru -0.00033 0.02206 0.29014 49 Ru 0.00818 -0.00040 -0.36478 50 Ru 0.00823 -0.00475 0.08150 51 Ru 0.01472 0.00050 0.03081 52 Ru -0.07595 -0.00091 -0.05793 53 Ru -0.00060 0.00362 1.63790 54 Ru 0.00060 0.00464 -2.45823 55 Ru -0.00069 -0.02139 0.28988 56 Ru 0.00828 0.03977 -0.33698 57 Ru 0.00739 0.00715 0.08104 58 Ru 0.00424 -0.01654 0.06627 59 Ru -0.00435 0.05122 -0.08185 60 Ru -0.00066 -0.00001 1.64338 61 Ru 0.00066 -0.00460 -2.45838 62 Ru 0.00078 0.00026 0.21990 63 Ru 0.00816 -0.04012 -0.33670 64 Ru -0.00261 0.00197 0.04667 65 Ru 0.00389 0.01639 0.06428 66 Ru -0.01077 -0.05860 -0.08789 67 Ni 0.01501 0.00663 0.07591 68 Ni 0.02720 -0.05321 0.02584 69 O 0.03593 0.01167 0.04616 70 Ni 0.02497 0.03224 0.03041 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.197967 0.004333 20.166208 ( 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 0.024559 -0.022529 23.377235 ( 0.0000, 0.0000, 0.0000) 9 O 3.216342 -0.017609 22.640829 ( 0.0000, 0.0000, 0.0000) 10 O 1.243718 1.554815 21.424746 ( 0.0000, 0.0000, 0.0000) 11 O 5.162043 1.555593 21.426847 ( 0.0000, 0.0000, 0.0000) 12 O 0.020973 0.056366 25.942454 ( 0.0000, 0.0000, 0.0000) 13 O 4.495267 1.554574 24.724503 ( 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 3.197796 3.104773 20.166164 ( 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 0.024434 3.135510 23.376589 ( 0.0000, 0.0000, 0.0000) 23 O 3.216513 3.127448 22.640950 ( 0.0000, 0.0000, 0.0000) 24 O 1.246638 4.672748 21.406514 ( 0.0000, 0.0000, 0.0000) 25 O 5.160347 4.671648 21.412967 ( 0.0000, 0.0000, 0.0000) 26 O 0.019872 3.053086 25.942414 ( 0.0000, 0.0000, 0.0000) 27 O 4.539205 4.702155 24.869216 ( 0.0000, 0.0000, 0.0000) 28 O 1.928877 4.692860 24.874756 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198869 6.217395 20.158357 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.038305 6.220622 23.427525 ( 0.0000, 0.0000, 0.0000) 38 O 3.205804 6.217777 22.643090 ( 0.0000, 0.0000, 0.0000) 39 O 1.246379 7.763380 21.406389 ( 0.0000, 0.0000, 0.0000) 40 O 5.160051 7.763940 21.412446 ( 0.0000, 0.0000, 0.0000) 41 O 4.538948 7.734864 24.870102 ( 0.0000, 0.0000, 0.0000) 42 O 1.929619 7.743630 24.874161 ( 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 0.005007 -0.010755 21.411447 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202613 1.554749 21.451084 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.031831 1.555369 24.868234 ( 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 0.005300 3.120709 21.411289 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202977 4.667229 21.438534 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.034972 4.594202 24.640189 ( 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 0.006699 6.218062 21.425906 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.202754 7.768204 21.438668 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035427 7.844453 24.641251 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.229724 6.217899 24.597215 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.229002 3.123886 24.615048 ( 0.0000, 0.0000, 2.8000) 69 O 1.961686 1.555123 24.731417 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.229632 -0.013003 24.614950 ( 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 06:52:11 -2.07 +inf -503.126254 3 1 +3.4428 iter: 2 06:53:11 -1.61 -2.18 -566.356863 36 1 +5.8284 iter: 3 06:54:10 -1.67 -1.30 -502.499062 36 1 +2.4297 iter: 4 06:55:09 -2.35 -2.31 -502.522538 3 1 +3.4335 iter: 5 06:56:08 -2.89 -2.76 -502.522025 3 1 +3.7221 iter: 6 06:57:06 -3.35 -2.87 -502.495036 2 1 +3.7816 iter: 7 06:58:05 -3.71 -3.24 -502.491410 3 1 +3.6886 iter: 8 06:59:04 -4.25 -3.13 -502.500903 3 1 +3.8404 iter: 9 07:00:03 -4.69 -3.16 -502.491463 3 1 +3.7908 iter: 10 07:01:02 -4.92 -3.40 -502.490073 2 1 +3.8050 iter: 11 07:02:01 -5.22 -3.56 -502.491382 3 1 +3.8009 iter: 12 07:02:59 -5.58 -3.45 -502.491131 2 1 +3.8161 iter: 13 07:03:59 -5.46 -3.59 -502.487774 3 1 +3.7764 iter: 14 07:04:57 -5.37 -3.73 -502.489705 2 1 +3.8053 iter: 15 07:05:56 -5.60 -3.78 -502.488762 2 1 +3.7945 iter: 16 07:06:55 -5.91 -3.92 -502.489178 2 1 +3.8034 iter: 17 07:07:54 -6.44 -4.06 -502.489015 2 1 +3.7939 iter: 18 07:08:53 -6.48 -4.01 -502.489375 2 1 +3.8041 iter: 19 07:09:52 -6.60 -4.17 -502.489019 2 1 +3.7978 iter: 20 07:10:51 -6.82 -4.04 -502.489640 2 1 +3.8068 iter: 21 07:11:50 -6.87 -4.31 -502.489553 2 1 +3.8042 iter: 22 07:12:49 -6.91 -4.28 -502.489680 2 1 +3.8058 iter: 23 07:13:48 -6.73 -4.49 -502.489698 2 1 +3.8037 iter: 24 07:14:46 -7.21 -4.64 -502.489894 2 1 +3.8082 iter: 25 07:15:45 -7.43 -4.60 -502.489878 2 1 +3.8071 Converged after 25 iterations. Dipole moment: (-68.591783, -42.788339, -0.010683) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.804437) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000936) 1 O ( 0.000000, 0.000000, 0.025473) 2 O ( 0.000000, 0.000000, -0.009245) 3 O ( 0.000000, 0.000000, -0.009244) 4 O ( 0.000000, 0.000000, -0.007775) 5 O ( 0.000000, 0.000000, -0.001317) 6 O ( 0.000000, 0.000000, -0.001324) 7 O ( 0.000000, 0.000000, -0.001255) 8 O ( 0.000000, 0.000000, 0.001536) 9 O ( 0.000000, 0.000000, 0.082596) 10 O ( 0.000000, 0.000000, 0.002206) 11 O ( 0.000000, 0.000000, 0.001878) 12 O ( 0.000000, 0.000000, -0.146724) 13 O ( 0.000000, 0.000000, 0.062941) 14 O ( 0.000000, 0.000000, -0.000952) 15 O ( 0.000000, 0.000000, 0.025478) 16 O ( 0.000000, 0.000000, -0.008497) 17 O ( 0.000000, 0.000000, -0.008491) 18 O ( 0.000000, 0.000000, -0.007783) 19 O ( 0.000000, 0.000000, -0.001300) 20 O ( 0.000000, 0.000000, -0.001615) 21 O ( 0.000000, 0.000000, -0.001567) 22 O ( 0.000000, 0.000000, 0.001413) 23 O ( 0.000000, 0.000000, 0.082559) 24 O ( 0.000000, 0.000000, -0.000476) 25 O ( 0.000000, 0.000000, -0.000610) 26 O ( 0.000000, 0.000000, -0.148163) 27 O ( 0.000000, 0.000000, 0.006569) 28 O ( 0.000000, 0.000000, 0.007724) 29 O ( 0.000000, 0.000000, -0.000973) 30 O ( 0.000000, 0.000000, 0.025564) 31 O ( 0.000000, 0.000000, -0.008499) 32 O ( 0.000000, 0.000000, -0.008494) 33 O ( 0.000000, 0.000000, -0.006348) 34 O ( 0.000000, 0.000000, -0.001734) 35 O ( 0.000000, 0.000000, -0.001612) 36 O ( 0.000000, 0.000000, -0.001570) 37 O ( 0.000000, 0.000000, 0.000255) 38 O ( 0.000000, 0.000000, 0.077784) 39 O ( 0.000000, 0.000000, -0.000453) 40 O ( 0.000000, 0.000000, -0.000592) 41 O ( 0.000000, 0.000000, 0.006541) 42 O ( 0.000000, 0.000000, 0.007607) 43 O ( 0.000000, 0.000000, 0.137306) 44 O ( 0.000000, 0.000000, 0.137305) 45 O ( 0.000000, 0.000000, 0.138080) 46 Ru ( 0.000000, 0.000000, -0.137804) 47 Ru ( 0.000000, 0.000000, 0.564643) 48 Ru ( 0.000000, 0.000000, -0.092971) 49 Ru ( 0.000000, 0.000000, 0.003919) 50 Ru ( 0.000000, 0.000000, 0.108643) 51 Ru ( 0.000000, 0.000000, 0.016522) 52 Ru ( 0.000000, 0.000000, -1.080402) 53 Ru ( 0.000000, 0.000000, -0.137746) 54 Ru ( 0.000000, 0.000000, 0.570668) 55 Ru ( 0.000000, 0.000000, -0.092983) 56 Ru ( 0.000000, 0.000000, 0.001354) 57 Ru ( 0.000000, 0.000000, 0.108252) 58 Ru ( 0.000000, 0.000000, 0.043264) 59 Ru ( 0.000000, 0.000000, -0.357816) 60 Ru ( 0.000000, 0.000000, -0.112712) 61 Ru ( 0.000000, 0.000000, 0.570682) 62 Ru ( 0.000000, 0.000000, -0.099961) 63 Ru ( 0.000000, 0.000000, 0.001379) 64 Ru ( 0.000000, 0.000000, 0.024031) 65 Ru ( 0.000000, 0.000000, 0.043205) 66 Ru ( 0.000000, 0.000000, -0.355573) 67 Ni ( 0.000000, 0.000000, 1.120625) 68 Ni ( 0.000000, 0.000000, 1.208061) 69 O ( 0.000000, 0.000000, 0.059716) 70 Ni ( 0.000000, 0.000000, 1.206658) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +387.192890 Potential: -533.139600 External: +0.000000 XC: -378.460035 Entropy (-ST): -1.556628 Local: +22.695181 -------------------------- Free energy: -503.268193 Extrapolated: -502.489878 Dipole-layer corrected work functions: 5.648010, 5.680420 eV Spin contamination: 3.357795 electrons Fermi level: -5.66421 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.89010 0.30180 -5.61524 0.12665 0 332 -5.82392 0.27720 -5.59236 0.10924 0 333 -5.80799 0.26937 -5.55051 0.08095 0 334 -5.75558 0.23791 -5.53477 0.07170 1 331 -5.82224 0.27641 -5.61663 0.12774 1 332 -5.79447 0.26209 -5.59569 0.11170 1 333 -5.77908 0.25309 -5.55823 0.08578 1 334 -5.68196 0.18141 -5.54317 0.07654 No gap Forces in eV/Ang: 0 O -0.00157 -0.01274 -0.32925 1 O -0.00041 0.00235 0.41448 2 O -0.46396 0.00002 -0.67156 3 O 0.46465 -0.00000 -0.67162 4 O 0.02203 -0.01077 -0.05573 5 O -0.00001 0.10271 0.29868 6 O -0.03288 0.00018 -0.05773 7 O 0.03197 0.00013 -0.05860 8 O 0.00271 0.01531 -0.01744 9 O -0.03798 0.00664 -0.09294 10 O 0.02338 0.00399 0.01906 11 O -0.01169 0.00027 0.04671 12 O 0.03287 0.05087 0.04389 13 O -0.07125 0.00546 0.02072 14 O -0.00166 0.01290 -0.32963 15 O -0.00030 -0.00255 0.41435 16 O -0.47471 -0.00327 -0.67085 17 O 0.47469 -0.00328 -0.67089 18 O 0.02285 0.01307 -0.05714 19 O 0.00127 -0.09966 0.29639 20 O -0.03769 -0.00437 -0.05714 21 O 0.03601 -0.00374 -0.05948 22 O 0.00021 -0.04182 -0.01054 23 O -0.04105 -0.01226 -0.09259 24 O 0.00927 0.01194 0.06023 25 O -0.00614 0.03739 0.02375 26 O 0.03786 -0.03911 0.04131 27 O -0.05707 -0.00223 0.03819 28 O 0.01187 0.03186 0.03347 29 O -0.00059 0.00029 -0.31968 30 O -0.00104 -0.00010 0.39802 31 O -0.47475 0.00327 -0.67086 32 O 0.47470 0.00329 -0.67089 33 O 0.01077 0.00383 -0.08023 34 O -0.00498 0.00074 0.33732 35 O -0.03782 0.00448 -0.05708 36 O 0.03626 0.00394 -0.05901 37 O -0.05586 -0.00421 0.04897 38 O -0.00492 0.00048 -0.00453 39 O 0.00791 -0.01075 0.06155 40 O -0.00345 -0.03029 0.02859 41 O -0.05642 0.00220 0.03779 42 O 0.00646 -0.02977 0.03747 43 O -0.00036 -0.00209 1.51560 44 O -0.00038 0.00204 1.51559 45 O -0.00049 -0.00003 1.51150 46 Ru -0.00040 -0.00386 1.63649 47 Ru 0.00015 0.00002 -2.45126 48 Ru -0.00096 0.02245 0.31921 49 Ru 0.00536 -0.00050 -0.34532 50 Ru 0.00543 -0.00821 0.07559 51 Ru 0.02336 0.00008 0.06081 52 Ru -0.03857 0.00453 -0.11636 53 Ru -0.00041 0.00379 1.63661 54 Ru 0.00094 0.00477 -2.45699 55 Ru -0.00148 -0.02149 0.31843 56 Ru 0.00651 0.03904 -0.31773 57 Ru 0.00461 0.01127 0.07704 58 Ru 0.00733 -0.01468 0.08997 59 Ru -0.00475 -0.00897 -0.11284 60 Ru -0.00052 -0.00001 1.64246 61 Ru 0.00101 -0.00472 -2.45707 62 Ru 0.00261 0.00014 0.26018 63 Ru 0.00636 -0.03961 -0.31746 64 Ru -0.00336 0.00183 0.00280 65 Ru 0.00742 0.01504 0.08656 66 Ru -0.01142 0.00197 -0.12134 67 Ni 0.01404 0.00378 0.06019 68 Ni 0.02281 -0.04252 0.02595 69 O 0.05106 0.00636 0.05467 70 Ni 0.01925 0.02925 0.02834 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.198385 0.004045 20.165078 ( 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 0.024792 -0.021278 23.376130 ( 0.0000, 0.0000, 0.0000) 9 O 3.215415 -0.017365 22.640151 ( 0.0000, 0.0000, 0.0000) 10 O 1.244525 1.554882 21.424939 ( 0.0000, 0.0000, 0.0000) 11 O 5.161447 1.555565 21.427565 ( 0.0000, 0.0000, 0.0000) 12 O 0.022374 0.058170 25.941789 ( 0.0000, 0.0000, 0.0000) 13 O 4.493187 1.554857 24.724358 ( 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 3.198236 3.105096 20.164990 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.024656 3.133758 23.375677 ( 0.0000, 0.0000, 0.0000) 23 O 3.215542 3.127074 22.640348 ( 0.0000, 0.0000, 0.0000) 24 O 1.246901 4.672985 21.407636 ( 0.0000, 0.0000, 0.0000) 25 O 5.159845 4.672444 21.413581 ( 0.0000, 0.0000, 0.0000) 26 O 0.021353 3.051521 25.941777 ( 0.0000, 0.0000, 0.0000) 27 O 4.537284 4.701931 24.868355 ( 0.0000, 0.0000, 0.0000) 28 O 1.929716 4.693401 24.873939 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199190 6.217487 20.156976 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.037002 6.220545 23.426954 ( 0.0000, 0.0000, 0.0000) 38 O 3.205683 6.217780 22.643504 ( 0.0000, 0.0000, 0.0000) 39 O 1.246609 7.763150 21.407546 ( 0.0000, 0.0000, 0.0000) 40 O 5.159608 7.763296 21.413190 ( 0.0000, 0.0000, 0.0000) 41 O 4.536996 7.735008 24.869188 ( 0.0000, 0.0000, 0.0000) 42 O 1.930371 7.743139 24.873424 ( 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 0.005086 -0.010714 21.412782 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202797 1.554754 21.450923 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.030747 1.555417 24.865530 ( 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 0.005352 3.120717 21.412626 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.202905 4.667009 21.439295 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.034878 4.595158 24.637838 ( 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 0.006462 6.218095 21.426240 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.202682 7.768417 21.439375 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035191 7.843301 24.638732 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230028 6.218036 24.598741 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.229919 3.122533 24.615713 ( 0.0000, 0.0000, 2.8000) 69 O 1.963525 1.555466 24.732115 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.230482 -0.012131 24.615729 ( 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 07:17:57 -3.47 +inf -502.496973 3 1 +3.7954 iter: 2 07:18:56 -3.82 -3.28 -502.746594 3 1 +3.8056 iter: 3 07:19:55 -3.82 -2.42 -502.481276 2 1 +3.7085 iter: 4 07:20:54 -4.48 -3.59 -502.491376 3 1 +3.7804 iter: 5 07:21:53 -4.85 -3.84 -502.492202 2 1 +3.7889 iter: 6 07:22:52 -5.27 -3.88 -502.493705 2 1 +3.8112 iter: 7 07:23:51 -5.78 -3.99 -502.492564 3 1 +3.7940 iter: 8 07:24:50 -5.95 -4.09 -502.492798 2 1 +3.7969 iter: 9 07:25:49 -6.17 -3.82 -502.493176 2 1 +3.8026 iter: 10 07:26:48 -6.48 -4.17 -502.492715 2 1 +3.7971 iter: 11 07:27:46 -6.41 -4.21 -502.492665 2 1 +3.7963 iter: 12 07:28:45 -6.42 -4.26 -502.493731 2 1 +3.8126 iter: 13 07:29:44 -6.62 -4.19 -502.492866 2 1 +3.8010 iter: 14 07:30:42 -7.24 -4.60 -502.492887 2 1 +3.8016 iter: 15 07:31:32 -7.36 -4.53 -502.492978 2 1 +3.8016 iter: 16 07:32:20 -7.90 -4.63 -502.493005 2 1 +3.8027 Converged after 16 iterations. Dipole moment: (-68.641687, -43.038618, -0.013055) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.801370) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000955) 1 O ( 0.000000, 0.000000, 0.025500) 2 O ( 0.000000, 0.000000, -0.009312) 3 O ( 0.000000, 0.000000, -0.009311) 4 O ( 0.000000, 0.000000, -0.007903) 5 O ( 0.000000, 0.000000, -0.001385) 6 O ( 0.000000, 0.000000, -0.001310) 7 O ( 0.000000, 0.000000, -0.001239) 8 O ( 0.000000, 0.000000, 0.001837) 9 O ( 0.000000, 0.000000, 0.082600) 10 O ( 0.000000, 0.000000, 0.002252) 11 O ( 0.000000, 0.000000, 0.001893) 12 O ( 0.000000, 0.000000, -0.148629) 13 O ( 0.000000, 0.000000, 0.063867) 14 O ( 0.000000, 0.000000, -0.000970) 15 O ( 0.000000, 0.000000, 0.025506) 16 O ( 0.000000, 0.000000, -0.008566) 17 O ( 0.000000, 0.000000, -0.008563) 18 O ( 0.000000, 0.000000, -0.007912) 19 O ( 0.000000, 0.000000, -0.001369) 20 O ( 0.000000, 0.000000, -0.001592) 21 O ( 0.000000, 0.000000, -0.001545) 22 O ( 0.000000, 0.000000, 0.001739) 23 O ( 0.000000, 0.000000, 0.082612) 24 O ( 0.000000, 0.000000, -0.000427) 25 O ( 0.000000, 0.000000, -0.000582) 26 O ( 0.000000, 0.000000, -0.150016) 27 O ( 0.000000, 0.000000, 0.006484) 28 O ( 0.000000, 0.000000, 0.007362) 29 O ( 0.000000, 0.000000, -0.000984) 30 O ( 0.000000, 0.000000, 0.025585) 31 O ( 0.000000, 0.000000, -0.008569) 32 O ( 0.000000, 0.000000, -0.008566) 33 O ( 0.000000, 0.000000, -0.006543) 34 O ( 0.000000, 0.000000, -0.001768) 35 O ( 0.000000, 0.000000, -0.001589) 36 O ( 0.000000, 0.000000, -0.001547) 37 O ( 0.000000, 0.000000, 0.000483) 38 O ( 0.000000, 0.000000, 0.077867) 39 O ( 0.000000, 0.000000, -0.000405) 40 O ( 0.000000, 0.000000, -0.000564) 41 O ( 0.000000, 0.000000, 0.006498) 42 O ( 0.000000, 0.000000, 0.007308) 43 O ( 0.000000, 0.000000, 0.137664) 44 O ( 0.000000, 0.000000, 0.137662) 45 O ( 0.000000, 0.000000, 0.138458) 46 Ru ( 0.000000, 0.000000, -0.138452) 47 Ru ( 0.000000, 0.000000, 0.566054) 48 Ru ( 0.000000, 0.000000, -0.093408) 49 Ru ( 0.000000, 0.000000, 0.003910) 50 Ru ( 0.000000, 0.000000, 0.110185) 51 Ru ( 0.000000, 0.000000, 0.016124) 52 Ru ( 0.000000, 0.000000, -1.085490) 53 Ru ( 0.000000, 0.000000, -0.138410) 54 Ru ( 0.000000, 0.000000, 0.572007) 55 Ru ( 0.000000, 0.000000, -0.093422) 56 Ru ( 0.000000, 0.000000, 0.001080) 57 Ru ( 0.000000, 0.000000, 0.109663) 58 Ru ( 0.000000, 0.000000, 0.042672) 59 Ru ( 0.000000, 0.000000, -0.358401) 60 Ru ( 0.000000, 0.000000, -0.113379) 61 Ru ( 0.000000, 0.000000, 0.572010) 62 Ru ( 0.000000, 0.000000, -0.100409) 63 Ru ( 0.000000, 0.000000, 0.001070) 64 Ru ( 0.000000, 0.000000, 0.026354) 65 Ru ( 0.000000, 0.000000, 0.042435) 66 Ru ( 0.000000, 0.000000, -0.356463) 67 Ni ( 0.000000, 0.000000, 1.119022) 68 Ni ( 0.000000, 0.000000, 1.209742) 69 O ( 0.000000, 0.000000, 0.061201) 70 Ni ( 0.000000, 0.000000, 1.208412) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +387.056300 Potential: -533.035981 External: +0.000000 XC: -378.434574 Entropy (-ST): -1.555244 Local: +22.698872 -------------------------- Free energy: -503.270627 Extrapolated: -502.493005 Dipole-layer corrected work functions: 5.647629, 5.687236 eV Spin contamination: 3.373343 electrons Fermi level: -5.66743 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.89396 0.30199 -5.61869 0.12684 0 332 -5.82664 0.27697 -5.59597 0.10952 0 333 -5.81133 0.26943 -5.55398 0.08111 0 334 -5.75772 0.23718 -5.53749 0.07142 1 331 -5.82515 0.27627 -5.62041 0.12818 1 332 -5.79749 0.26198 -5.59802 0.11104 1 333 -5.78269 0.25333 -5.56113 0.08558 1 334 -5.68571 0.18186 -5.54578 0.07618 No gap Forces in eV/Ang: 0 O -0.00140 -0.01313 -0.33200 1 O -0.00060 0.00250 0.41279 2 O -0.46457 0.00002 -0.66930 3 O 0.46525 0.00001 -0.66940 4 O 0.01930 -0.01035 -0.02830 5 O -0.00001 0.10145 0.30622 6 O -0.03241 0.00013 -0.06054 7 O 0.03171 0.00010 -0.06020 8 O -0.00382 -0.00582 0.00388 9 O -0.03067 0.00282 -0.07076 10 O 0.00804 0.00362 0.01448 11 O -0.00013 0.00046 0.04425 12 O 0.01544 0.02922 0.01175 13 O -0.02952 -0.00105 0.01879 14 O -0.00150 0.01343 -0.33236 15 O -0.00050 -0.00269 0.41271 16 O -0.47529 -0.00315 -0.66864 17 O 0.47523 -0.00319 -0.66871 18 O 0.02022 0.01206 -0.02815 19 O 0.00111 -0.09796 0.30419 20 O -0.03660 -0.00421 -0.06132 21 O 0.03508 -0.00362 -0.06192 22 O -0.00520 -0.00914 0.00801 23 O -0.03277 -0.00563 -0.07342 24 O 0.00076 0.00957 0.05918 25 O 0.00306 0.02316 0.02833 26 O 0.02037 -0.01812 0.01096 27 O -0.02299 -0.01732 0.03415 28 O -0.01124 0.01836 0.03239 29 O -0.00045 0.00031 -0.32320 30 O -0.00126 -0.00008 0.39662 31 O -0.47534 0.00315 -0.66864 32 O 0.47524 0.00319 -0.66871 33 O 0.00419 0.00250 -0.03371 34 O -0.00266 0.00106 0.33594 35 O -0.03668 0.00447 -0.06129 36 O 0.03527 0.00396 -0.06154 37 O -0.04459 -0.00399 0.04790 38 O -0.00703 0.00032 0.00550 39 O 0.00080 -0.00878 0.05976 40 O 0.00451 -0.01870 0.03005 41 O -0.02384 0.01963 0.03475 42 O -0.01775 -0.01802 0.03623 43 O -0.00035 -0.00206 1.51709 44 O -0.00037 0.00199 1.51708 45 O -0.00051 -0.00003 1.51302 46 Ru -0.00046 -0.00395 1.63971 47 Ru 0.00023 0.00003 -2.45117 48 Ru -0.00049 0.02141 0.31053 49 Ru 0.00545 -0.00056 -0.34238 50 Ru 0.00425 -0.00686 0.03210 51 Ru 0.01900 -0.00003 0.03566 52 Ru -0.00436 0.00352 -0.07816 53 Ru -0.00047 0.00390 1.63983 54 Ru 0.00107 0.00487 -2.45716 55 Ru -0.00098 -0.02037 0.30955 56 Ru 0.00638 0.03677 -0.31654 57 Ru 0.00294 0.00990 0.03485 58 Ru 0.00634 0.00065 0.06088 59 Ru -0.00810 -0.04835 -0.07257 60 Ru -0.00051 -0.00002 1.64615 61 Ru 0.00113 -0.00485 -2.45718 62 Ru 0.00286 0.00013 0.25090 63 Ru 0.00626 -0.03741 -0.31627 64 Ru 0.00275 0.00065 -0.01741 65 Ru 0.00676 -0.00011 0.05818 66 Ru -0.01185 0.04440 -0.07688 67 Ni 0.00779 0.00111 0.04550 68 Ni 0.00575 -0.01862 0.01639 69 O 0.01649 0.00183 0.04639 70 Ni 0.00207 0.01540 0.01721 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.199172 0.003440 20.164418 ( 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 0.024784 -0.020623 23.375679 ( 0.0000, 0.0000, 0.0000) 9 O 3.214360 -0.017376 22.639486 ( 0.0000, 0.0000, 0.0000) 10 O 1.245723 1.555020 21.426328 ( 0.0000, 0.0000, 0.0000) 11 O 5.161187 1.555574 21.430277 ( 0.0000, 0.0000, 0.0000) 12 O 0.023642 0.060528 25.942405 ( 0.0000, 0.0000, 0.0000) 13 O 4.491026 1.555178 24.724549 ( 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 3.199051 3.105778 20.164292 ( 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 0.024491 3.132413 23.375447 ( 0.0000, 0.0000, 0.0000) 23 O 3.214426 3.126948 22.639678 ( 0.0000, 0.0000, 0.0000) 24 O 1.247394 4.673535 21.410872 ( 0.0000, 0.0000, 0.0000) 25 O 5.159517 4.673615 21.415804 ( 0.0000, 0.0000, 0.0000) 26 O 0.022858 3.049553 25.942335 ( 0.0000, 0.0000, 0.0000) 27 O 4.535313 4.701273 24.868994 ( 0.0000, 0.0000, 0.0000) 28 O 1.929874 4.693754 24.874917 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199712 6.217621 20.156608 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.035250 6.220442 23.427735 ( 0.0000, 0.0000, 0.0000) 38 O 3.205490 6.217806 22.645921 ( 0.0000, 0.0000, 0.0000) 39 O 1.247070 7.762646 21.410803 ( 0.0000, 0.0000, 0.0000) 40 O 5.159343 7.762380 21.415545 ( 0.0000, 0.0000, 0.0000) 41 O 4.534940 7.735486 24.869806 ( 0.0000, 0.0000, 0.0000) 42 O 1.930260 7.742908 24.874571 ( 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 0.005487 -0.010828 21.414804 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203648 1.554766 21.451934 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.029369 1.555433 24.863169 ( 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 0.005695 3.120973 21.414703 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203131 4.667098 21.442105 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.034482 4.594808 24.634810 ( 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 0.006499 6.218151 21.426769 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.202903 7.768356 21.442102 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.034574 7.843342 24.635471 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230620 6.218205 24.601425 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.230279 3.121157 24.616085 ( 0.0000, 0.0000, 2.8000) 69 O 1.964896 1.555737 24.734116 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.230640 -0.011109 24.616202 ( 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 07:34:13 -3.24 +inf -502.496748 3 1 +3.7614 iter: 2 07:35:02 -3.91 -3.43 -502.554914 3 1 +3.8715 iter: 3 07:35:50 -4.27 -2.76 -502.493959 3 1 +3.7828 iter: 4 07:36:39 -4.78 -3.50 -502.494322 3 1 +3.7447 iter: 5 07:37:28 -5.20 -3.56 -502.496051 3 1 +3.7898 iter: 6 07:38:17 -5.59 -3.82 -502.495657 2 1 +3.7819 iter: 7 07:39:05 -5.89 -3.88 -502.495570 2 1 +3.7811 iter: 8 07:39:54 -6.13 -3.95 -502.496304 2 1 +3.7875 iter: 9 07:40:43 -6.31 -3.90 -502.495587 2 1 +3.7820 iter: 10 07:41:31 -6.25 -3.85 -502.495333 2 1 +3.7766 iter: 11 07:42:20 -6.05 -4.03 -502.496684 2 1 +3.7986 iter: 12 07:43:09 -6.37 -4.12 -502.495946 2 1 +3.7880 iter: 13 07:43:57 -6.89 -4.47 -502.495959 2 1 +3.7880 iter: 14 07:44:46 -7.20 -4.59 -502.496098 2 1 +3.7891 iter: 15 07:45:35 -7.58 -4.45 -502.496011 2 1 +3.7897 Converged after 15 iterations. Dipole moment: (-68.629015, -43.210517, -0.016368) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.789975) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000928) 1 O ( 0.000000, 0.000000, 0.025513) 2 O ( 0.000000, 0.000000, -0.009363) 3 O ( 0.000000, 0.000000, -0.009361) 4 O ( 0.000000, 0.000000, -0.008010) 5 O ( 0.000000, 0.000000, -0.001478) 6 O ( 0.000000, 0.000000, -0.001303) 7 O ( 0.000000, 0.000000, -0.001231) 8 O ( 0.000000, 0.000000, 0.002247) 9 O ( 0.000000, 0.000000, 0.082145) 10 O ( 0.000000, 0.000000, 0.002265) 11 O ( 0.000000, 0.000000, 0.001860) 12 O ( 0.000000, 0.000000, -0.150534) 13 O ( 0.000000, 0.000000, 0.064636) 14 O ( 0.000000, 0.000000, -0.000942) 15 O ( 0.000000, 0.000000, 0.025518) 16 O ( 0.000000, 0.000000, -0.008620) 17 O ( 0.000000, 0.000000, -0.008620) 18 O ( 0.000000, 0.000000, -0.008022) 19 O ( 0.000000, 0.000000, -0.001460) 20 O ( 0.000000, 0.000000, -0.001568) 21 O ( 0.000000, 0.000000, -0.001524) 22 O ( 0.000000, 0.000000, 0.002182) 23 O ( 0.000000, 0.000000, 0.082201) 24 O ( 0.000000, 0.000000, -0.000409) 25 O ( 0.000000, 0.000000, -0.000592) 26 O ( 0.000000, 0.000000, -0.151708) 27 O ( 0.000000, 0.000000, 0.006390) 28 O ( 0.000000, 0.000000, 0.006748) 29 O ( 0.000000, 0.000000, -0.000935) 30 O ( 0.000000, 0.000000, 0.025600) 31 O ( 0.000000, 0.000000, -0.008623) 32 O ( 0.000000, 0.000000, -0.008623) 33 O ( 0.000000, 0.000000, -0.006818) 34 O ( 0.000000, 0.000000, -0.001797) 35 O ( 0.000000, 0.000000, -0.001565) 36 O ( 0.000000, 0.000000, -0.001526) 37 O ( 0.000000, 0.000000, 0.000542) 38 O ( 0.000000, 0.000000, 0.077610) 39 O ( 0.000000, 0.000000, -0.000392) 40 O ( 0.000000, 0.000000, -0.000579) 41 O ( 0.000000, 0.000000, 0.006446) 42 O ( 0.000000, 0.000000, 0.006764) 43 O ( 0.000000, 0.000000, 0.138108) 44 O ( 0.000000, 0.000000, 0.138104) 45 O ( 0.000000, 0.000000, 0.138940) 46 Ru ( 0.000000, 0.000000, -0.139081) 47 Ru ( 0.000000, 0.000000, 0.567619) 48 Ru ( 0.000000, 0.000000, -0.093858) 49 Ru ( 0.000000, 0.000000, 0.004078) 50 Ru ( 0.000000, 0.000000, 0.111212) 51 Ru ( 0.000000, 0.000000, 0.015046) 52 Ru ( 0.000000, 0.000000, -1.090379) 53 Ru ( 0.000000, 0.000000, -0.139048) 54 Ru ( 0.000000, 0.000000, 0.573574) 55 Ru ( 0.000000, 0.000000, -0.093885) 56 Ru ( 0.000000, 0.000000, 0.001014) 57 Ru ( 0.000000, 0.000000, 0.110690) 58 Ru ( 0.000000, 0.000000, 0.041746) 59 Ru ( 0.000000, 0.000000, -0.357527) 60 Ru ( 0.000000, 0.000000, -0.113958) 61 Ru ( 0.000000, 0.000000, 0.573553) 62 Ru ( 0.000000, 0.000000, -0.100906) 63 Ru ( 0.000000, 0.000000, 0.000980) 64 Ru ( 0.000000, 0.000000, 0.027406) 65 Ru ( 0.000000, 0.000000, 0.041328) 66 Ru ( 0.000000, 0.000000, -0.355976) 67 Ni ( 0.000000, 0.000000, 1.114748) 68 Ni ( 0.000000, 0.000000, 1.208920) 69 O ( 0.000000, 0.000000, 0.062877) 70 Ni ( 0.000000, 0.000000, 1.207896) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +386.857419 Potential: -532.887345 External: +0.000000 XC: -378.397409 Entropy (-ST): -1.553986 Local: +22.708317 -------------------------- Free energy: -503.273004 Extrapolated: -502.496011 Dipole-layer corrected work functions: 5.648144, 5.697802 eV Spin contamination: 3.385646 electrons Fermi level: -5.67297 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.90074 0.30234 -5.62424 0.12684 0 332 -5.83203 0.27690 -5.60240 0.11018 0 333 -5.81646 0.26922 -5.55979 0.08127 0 334 -5.76035 0.23518 -5.54222 0.07097 1 331 -5.83030 0.27608 -5.62680 0.12886 1 332 -5.80211 0.26146 -5.60247 0.11024 1 333 -5.78808 0.25324 -5.56639 0.08540 1 334 -5.69148 0.18204 -5.55041 0.07565 No gap Forces in eV/Ang: 0 O -0.00114 -0.01340 -0.33330 1 O -0.00090 0.00295 0.41462 2 O -0.46490 0.00002 -0.66958 3 O 0.46551 0.00001 -0.66977 4 O 0.01562 -0.00713 0.00392 5 O 0.00047 0.09844 0.32458 6 O -0.03186 0.00009 -0.06305 7 O 0.03169 0.00008 -0.06111 8 O -0.00820 -0.00205 0.00792 9 O -0.02254 0.00794 -0.03149 10 O -0.01390 0.00329 0.00495 11 O 0.02395 0.00030 0.04067 12 O 0.00108 0.01432 -0.02614 13 O 0.00254 -0.00620 0.01406 14 O -0.00123 0.01391 -0.33367 15 O -0.00081 -0.00315 0.41462 16 O -0.47565 -0.00309 -0.66900 17 O 0.47552 -0.00315 -0.66915 18 O 0.01668 0.00812 0.00539 19 O 0.00135 -0.09408 0.32322 20 O -0.03521 -0.00341 -0.06558 21 O 0.03412 -0.00310 -0.06369 22 O -0.00783 -0.00216 0.00927 23 O -0.02379 -0.00786 -0.03513 24 O -0.00573 0.00332 0.04646 25 O 0.00822 0.00871 0.02591 26 O 0.00439 -0.00514 -0.02535 27 O 0.00480 -0.03454 0.02789 28 O -0.02715 0.01058 0.02114 29 O -0.00024 0.00037 -0.32523 30 O -0.00153 -0.00007 0.39950 31 O -0.47570 0.00309 -0.66899 32 O 0.47552 0.00316 -0.66915 33 O -0.00366 0.00079 0.00191 34 O 0.00070 0.00145 0.34382 35 O -0.03523 0.00386 -0.06562 36 O 0.03424 0.00361 -0.06345 37 O -0.04107 -0.00397 0.03579 38 O -0.01176 0.00009 0.03418 39 O -0.00388 -0.00253 0.04551 40 O 0.00805 -0.00781 0.02400 41 O 0.00380 0.03772 0.02972 42 O -0.03170 -0.01185 0.02574 43 O -0.00034 -0.00211 1.51664 44 O -0.00035 0.00200 1.51663 45 O -0.00052 -0.00003 1.51261 46 Ru -0.00049 -0.00379 1.63972 47 Ru 0.00044 0.00003 -2.45446 48 Ru 0.00023 0.01868 0.31339 49 Ru 0.00501 -0.00060 -0.33676 50 Ru 0.00470 0.00171 -0.01136 51 Ru 0.00693 -0.00053 -0.01480 52 Ru 0.02518 0.00346 -0.01486 53 Ru -0.00050 0.00376 1.63984 54 Ru 0.00128 0.00449 -2.46073 55 Ru -0.00016 -0.01751 0.31241 56 Ru 0.00543 0.03202 -0.31253 57 Ru 0.00362 -0.00016 -0.00870 58 Ru 0.00364 0.01978 0.00322 59 Ru -0.00858 -0.05703 -0.00464 60 Ru -0.00044 -0.00002 1.64662 61 Ru 0.00134 -0.00448 -2.46067 62 Ru 0.00339 0.00024 0.26020 63 Ru 0.00537 -0.03289 -0.31234 64 Ru 0.00455 0.00019 -0.02391 65 Ru 0.00464 -0.01821 0.00267 66 Ru -0.01034 0.05603 -0.00503 67 Ni -0.00572 -0.00130 0.03677 68 Ni -0.00929 0.00026 0.01847 69 O -0.00958 -0.00138 0.01859 70 Ni -0.01189 0.00441 0.01796 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.199962 0.002925 20.164671 ( 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 0.024431 -0.020646 23.376162 ( 0.0000, 0.0000, 0.0000) 9 O 3.213886 -0.017477 22.639499 ( 0.0000, 0.0000, 0.0000) 10 O 1.246471 1.555171 21.428137 ( 0.0000, 0.0000, 0.0000) 11 O 5.161796 1.555622 21.433555 ( 0.0000, 0.0000, 0.0000) 12 O 0.023713 0.062464 25.944390 ( 0.0000, 0.0000, 0.0000) 13 O 4.489730 1.555316 24.724897 ( 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 3.199868 3.106373 20.164542 ( 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 0.023970 3.131953 23.376067 ( 0.0000, 0.0000, 0.0000) 23 O 3.213889 3.126990 22.639641 ( 0.0000, 0.0000, 0.0000) 24 O 1.247910 4.674003 21.414338 ( 0.0000, 0.0000, 0.0000) 25 O 5.159577 4.674549 21.418243 ( 0.0000, 0.0000, 0.0000) 26 O 0.023205 3.047940 25.944188 ( 0.0000, 0.0000, 0.0000) 27 O 4.534326 4.700449 24.871341 ( 0.0000, 0.0000, 0.0000) 28 O 1.929258 4.693768 24.877559 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200074 6.217716 20.157194 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.033938 6.220371 23.429696 ( 0.0000, 0.0000, 0.0000) 38 O 3.205284 6.217836 22.649484 ( 0.0000, 0.0000, 0.0000) 39 O 1.247589 7.762257 21.414245 ( 0.0000, 0.0000, 0.0000) 40 O 5.159426 7.761643 21.418011 ( 0.0000, 0.0000, 0.0000) 41 O 4.533865 7.736139 24.872185 ( 0.0000, 0.0000, 0.0000) 42 O 1.929387 7.742995 24.877394 ( 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 0.006057 -0.010897 21.416394 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204593 1.554776 21.452955 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.028369 1.555434 24.863641 ( 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 0.006219 3.121191 21.416368 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.203569 4.667636 21.444709 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.033999 4.593653 24.633868 ( 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 0.006839 6.218213 21.427400 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.203344 7.767884 21.444655 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.033902 7.844270 24.634382 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230944 6.218295 24.604497 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.229848 3.120447 24.616808 ( 0.0000, 0.0000, 2.8000) 69 O 1.964775 1.555818 24.735976 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.230022 -0.010492 24.616957 ( 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 07:47:27 -3.36 +inf -502.551634 3 1 +3.7228 iter: 2 07:48:15 -2.88 -2.76 -506.513162 3 1 +3.5438 iter: 3 07:49:04 -2.81 -1.78 -502.438744 3 1 +4.0018 iter: 4 07:49:53 -3.37 -3.11 -502.498505 3 1 +3.8427 iter: 5 07:50:42 -3.80 -3.42 -502.501224 2 1 +3.8168 iter: 6 07:51:30 -4.34 -3.50 -502.497148 3 1 +3.7659 iter: 7 07:52:19 -4.96 -3.63 -502.496600 2 1 +3.7556 iter: 8 07:53:08 -5.28 -3.66 -502.498174 2 1 +3.7798 iter: 9 07:53:57 -5.69 -3.99 -502.497116 2 1 +3.7691 iter: 10 07:54:45 -5.86 -3.92 -502.497472 2 1 +3.7721 iter: 11 07:55:34 -6.26 -4.08 -502.497710 2 1 +3.7799 iter: 12 07:56:23 -6.59 -4.18 -502.497324 2 1 +3.7732 iter: 13 07:57:12 -6.52 -4.35 -502.497477 2 1 +3.7743 iter: 14 07:58:00 -6.61 -4.31 -502.497656 2 1 +3.7766 iter: 15 07:58:49 -7.14 -4.42 -502.497489 2 1 +3.7748 iter: 16 07:59:38 -7.86 -4.62 -502.497564 2 1 +3.7750 Converged after 16 iterations. Dipole moment: (-68.517545, -43.282969, -0.019307) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.776871) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000927) 1 O ( 0.000000, 0.000000, 0.025436) 2 O ( 0.000000, 0.000000, -0.009361) 3 O ( 0.000000, 0.000000, -0.009358) 4 O ( 0.000000, 0.000000, -0.007985) 5 O ( 0.000000, 0.000000, -0.001470) 6 O ( 0.000000, 0.000000, -0.001308) 7 O ( 0.000000, 0.000000, -0.001235) 8 O ( 0.000000, 0.000000, 0.002260) 9 O ( 0.000000, 0.000000, 0.081617) 10 O ( 0.000000, 0.000000, 0.002253) 11 O ( 0.000000, 0.000000, 0.001834) 12 O ( 0.000000, 0.000000, -0.151611) 13 O ( 0.000000, 0.000000, 0.065347) 14 O ( 0.000000, 0.000000, -0.000937) 15 O ( 0.000000, 0.000000, 0.025441) 16 O ( 0.000000, 0.000000, -0.008626) 17 O ( 0.000000, 0.000000, -0.008627) 18 O ( 0.000000, 0.000000, -0.007998) 19 O ( 0.000000, 0.000000, -0.001451) 20 O ( 0.000000, 0.000000, -0.001555) 21 O ( 0.000000, 0.000000, -0.001513) 22 O ( 0.000000, 0.000000, 0.002231) 23 O ( 0.000000, 0.000000, 0.081692) 24 O ( 0.000000, 0.000000, -0.000408) 25 O ( 0.000000, 0.000000, -0.000600) 26 O ( 0.000000, 0.000000, -0.152525) 27 O ( 0.000000, 0.000000, 0.006498) 28 O ( 0.000000, 0.000000, 0.006375) 29 O ( 0.000000, 0.000000, -0.000904) 30 O ( 0.000000, 0.000000, 0.025526) 31 O ( 0.000000, 0.000000, -0.008629) 32 O ( 0.000000, 0.000000, -0.008629) 33 O ( 0.000000, 0.000000, -0.006997) 34 O ( 0.000000, 0.000000, -0.001751) 35 O ( 0.000000, 0.000000, -0.001552) 36 O ( 0.000000, 0.000000, -0.001515) 37 O ( 0.000000, 0.000000, 0.000209) 38 O ( 0.000000, 0.000000, 0.077339) 39 O ( 0.000000, 0.000000, -0.000397) 40 O ( 0.000000, 0.000000, -0.000591) 41 O ( 0.000000, 0.000000, 0.006566) 42 O ( 0.000000, 0.000000, 0.006417) 43 O ( 0.000000, 0.000000, 0.137947) 44 O ( 0.000000, 0.000000, 0.137944) 45 O ( 0.000000, 0.000000, 0.138816) 46 Ru ( 0.000000, 0.000000, -0.140150) 47 Ru ( 0.000000, 0.000000, 0.568593) 48 Ru ( 0.000000, 0.000000, -0.094086) 49 Ru ( 0.000000, 0.000000, 0.004514) 50 Ru ( 0.000000, 0.000000, 0.111178) 51 Ru ( 0.000000, 0.000000, 0.013789) 52 Ru ( 0.000000, 0.000000, -1.091352) 53 Ru ( 0.000000, 0.000000, -0.140126) 54 Ru ( 0.000000, 0.000000, 0.574546) 55 Ru ( 0.000000, 0.000000, -0.094131) 56 Ru ( 0.000000, 0.000000, 0.001213) 57 Ru ( 0.000000, 0.000000, 0.110725) 58 Ru ( 0.000000, 0.000000, 0.040947) 59 Ru ( 0.000000, 0.000000, -0.355870) 60 Ru ( 0.000000, 0.000000, -0.114904) 61 Ru ( 0.000000, 0.000000, 0.574501) 62 Ru ( 0.000000, 0.000000, -0.101137) 63 Ru ( 0.000000, 0.000000, 0.001162) 64 Ru ( 0.000000, 0.000000, 0.027342) 65 Ru ( 0.000000, 0.000000, 0.040409) 66 Ru ( 0.000000, 0.000000, -0.354738) 67 Ni ( 0.000000, 0.000000, 1.110734) 68 Ni ( 0.000000, 0.000000, 1.207462) 69 O ( 0.000000, 0.000000, 0.064213) 70 Ni ( 0.000000, 0.000000, 1.206804) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +386.553242 Potential: -532.651959 External: +0.000000 XC: -378.338043 Entropy (-ST): -1.553522 Local: +22.715957 -------------------------- Free energy: -503.274325 Extrapolated: -502.497564 Dipole-layer corrected work functions: 5.646507, 5.705083 eV Spin contamination: 3.392795 electrons Fermi level: -5.67579 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.90454 0.30261 -5.62747 0.12716 0 332 -5.83470 0.27683 -5.60519 0.11016 0 333 -5.81920 0.26918 -5.56285 0.08142 0 334 -5.76063 0.23341 -5.54595 0.07147 1 331 -5.83287 0.27596 -5.63004 0.12919 1 332 -5.80357 0.26069 -5.60455 0.10968 1 333 -5.78945 0.25235 -5.56923 0.08541 1 334 -5.69401 0.18180 -5.55362 0.07588 No gap Forces in eV/Ang: 0 O -0.00092 -0.01370 -0.33084 1 O -0.00114 0.00341 0.41532 2 O -0.46501 0.00002 -0.66781 3 O 0.46551 0.00001 -0.66809 4 O 0.01315 -0.00339 0.01775 5 O 0.00164 0.09609 0.33963 6 O -0.03195 0.00010 -0.06072 7 O 0.03242 0.00011 -0.05739 8 O -0.00767 0.00245 0.00360 9 O -0.01885 0.01008 -0.00965 10 O -0.02289 0.00339 -0.00498 11 O 0.03722 0.00030 0.02879 12 O 0.00045 0.00495 -0.03805 13 O 0.01468 -0.00685 0.01563 14 O -0.00101 0.01438 -0.33121 15 O -0.00107 -0.00362 0.41536 16 O -0.47577 -0.00301 -0.66730 17 O 0.47558 -0.00306 -0.66752 18 O 0.01403 0.00394 0.01958 19 O 0.00243 -0.09084 0.33889 20 O -0.03480 -0.00270 -0.06435 21 O 0.03418 -0.00290 -0.06079 22 O -0.00608 -0.00157 0.00329 23 O -0.01947 -0.00868 -0.01266 24 O -0.00821 -0.00018 0.02671 25 O 0.01041 0.00166 0.02031 26 O 0.00082 0.00068 -0.03596 27 O 0.01264 -0.03799 0.03230 28 O -0.02645 0.00822 0.01426 29 O -0.00006 0.00043 -0.32347 30 O -0.00162 -0.00008 0.40156 31 O -0.47582 0.00301 -0.66729 32 O 0.47559 0.00307 -0.66752 33 O -0.00662 -0.00036 0.00979 34 O 0.00357 0.00167 0.35488 35 O -0.03484 0.00325 -0.06444 36 O 0.03430 0.00348 -0.06063 37 O -0.04249 -0.00361 0.02932 38 O -0.01453 -0.00009 0.04793 39 O -0.00535 0.00109 0.02405 40 O 0.00918 -0.00304 0.01673 41 O 0.01262 0.03957 0.03305 42 O -0.02769 -0.00858 0.01912 43 O -0.00033 -0.00231 1.52006 44 O -0.00034 0.00218 1.52004 45 O -0.00054 -0.00003 1.51616 46 Ru -0.00046 -0.00372 1.64346 47 Ru 0.00069 0.00004 -2.44954 48 Ru 0.00120 0.01551 0.32690 49 Ru 0.00397 -0.00060 -0.32976 50 Ru 0.00444 0.00022 -0.02062 51 Ru -0.00042 -0.00051 -0.03268 52 Ru 0.03241 0.00302 0.01170 53 Ru -0.00048 0.00370 1.64358 54 Ru 0.00142 0.00407 -2.45623 55 Ru 0.00088 -0.01424 0.32616 56 Ru 0.00393 0.02778 -0.30578 57 Ru 0.00388 -0.00043 -0.01905 58 Ru 0.00137 0.02311 -0.01726 59 Ru -0.00738 -0.04014 0.02787 60 Ru -0.00034 -0.00002 1.65084 61 Ru 0.00147 -0.00407 -2.45614 62 Ru 0.00411 0.00045 0.27750 63 Ru 0.00389 -0.02896 -0.30575 64 Ru 0.00135 0.00032 -0.00933 65 Ru 0.00263 -0.02127 -0.01637 66 Ru -0.00778 0.04011 0.02803 67 Ni -0.01330 -0.00197 0.03685 68 Ni -0.01421 0.00714 0.02219 69 O -0.01316 -0.00201 -0.00008 70 Ni -0.01627 -0.00040 0.02125 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.201711 0.002070 20.166238 ( 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 0.023189 -0.021678 23.378746 ( 0.0000, 0.0000, 0.0000) 9 O 3.213981 -0.017883 22.640949 ( 0.0000, 0.0000, 0.0000) 10 O 1.247781 1.555532 21.432709 ( 0.0000, 0.0000, 0.0000) 11 O 5.164286 1.555800 21.441070 ( 0.0000, 0.0000, 0.0000) 12 O 0.021964 0.066449 25.952215 ( 0.0000, 0.0000, 0.0000) 13 O 4.487409 1.555439 24.725660 ( 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 3.201661 3.107407 20.166127 ( 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 0.022401 3.132192 23.378863 ( 0.0000, 0.0000, 0.0000) 23 O 3.213833 3.127364 22.641016 ( 0.0000, 0.0000, 0.0000) 24 O 1.249287 4.674868 21.421707 ( 0.0000, 0.0000, 0.0000) 25 O 5.160245 4.676371 21.423538 ( 0.0000, 0.0000, 0.0000) 26 O 0.022092 3.044425 25.951599 ( 0.0000, 0.0000, 0.0000) 27 O 4.532959 4.698858 24.879653 ( 0.0000, 0.0000, 0.0000) 28 O 1.927427 4.693228 24.886251 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200709 6.217865 20.159212 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.031962 6.220318 23.435974 ( 0.0000, 0.0000, 0.0000) 38 O 3.204919 6.217902 22.659004 ( 0.0000, 0.0000, 0.0000) 39 O 1.249015 7.761624 21.421467 ( 0.0000, 0.0000, 0.0000) 40 O 5.160078 7.760174 21.423228 ( 0.0000, 0.0000, 0.0000) 41 O 4.532310 7.737295 24.880569 ( 0.0000, 0.0000, 0.0000) 42 O 1.927117 7.743775 24.886449 ( 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 0.007573 -0.011185 21.420187 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206806 1.554815 21.455449 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.025840 1.555369 24.869511 ( 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 0.007666 3.121791 21.420314 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.204876 4.669130 21.450313 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.032836 4.591193 24.635383 ( 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 0.007994 6.218377 21.429854 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204663 7.766563 21.450183 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032387 7.846348 24.635660 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.231196 6.218399 24.613105 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.228007 3.119526 24.620126 ( 0.0000, 0.0000, 2.8000) 69 O 1.962397 1.555869 24.739545 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.227841 -0.009644 24.620259 ( 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 08:01:30 -2.51 +inf -502.996140 2 1 +3.3730 iter: 2 08:02:19 -1.75 -2.23 -551.355680 36 1 +6.3265 iter: 3 08:03:07 -1.81 -1.33 -502.679134 37 1 +2.3523 iter: 4 08:03:56 -2.43 -2.22 -502.468395 4 1 +3.3672 iter: 5 08:04:45 -2.94 -2.93 -502.494240 3 1 +3.6099 iter: 6 08:05:34 -3.37 -3.11 -502.494779 3 1 +3.6748 iter: 7 08:06:22 -3.80 -3.42 -502.497312 3 1 +3.6558 iter: 8 08:07:11 -4.27 -3.36 -502.518401 3 1 +3.8171 iter: 9 08:08:00 -4.69 -3.03 -502.499779 3 1 +3.7580 iter: 10 08:08:48 -4.95 -3.52 -502.497874 3 1 +3.7387 iter: 11 08:09:37 -5.16 -3.68 -502.497845 3 1 +3.7450 iter: 12 08:10:26 -5.27 -3.84 -502.497598 3 1 +3.7396 iter: 13 08:11:14 -5.70 -4.07 -502.497410 2 1 +3.7370 iter: 14 08:12:03 -6.30 -4.06 -502.498265 2 1 +3.7467 iter: 15 08:12:52 -6.38 -3.96 -502.498013 2 1 +3.7498 iter: 16 08:13:41 -6.77 -4.11 -502.497748 2 1 +3.7432 iter: 17 08:14:29 -6.85 -4.14 -502.498120 2 1 +3.7492 iter: 18 08:15:18 -7.03 -4.34 -502.498179 2 1 +3.7494 iter: 19 08:16:07 -7.03 -4.43 -502.498106 2 1 +3.7477 iter: 20 08:16:56 -6.93 -4.53 -502.498433 2 1 +3.7498 iter: 21 08:17:44 -7.24 -4.36 -502.498280 2 1 +3.7496 iter: 22 08:18:33 -7.25 -4.71 -502.498081 2 1 +3.7447 iter: 23 08:19:22 -7.57 -4.51 -502.498244 2 1 +3.7474 Converged after 23 iterations. Dipole moment: (-68.100394, -43.318020, -0.022366) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.745701) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000851) 1 O ( 0.000000, 0.000000, 0.025485) 2 O ( 0.000000, 0.000000, -0.009217) 3 O ( 0.000000, 0.000000, -0.009212) 4 O ( 0.000000, 0.000000, -0.008188) 5 O ( 0.000000, 0.000000, -0.001748) 6 O ( 0.000000, 0.000000, -0.001280) 7 O ( 0.000000, 0.000000, -0.001212) 8 O ( 0.000000, 0.000000, 0.002622) 9 O ( 0.000000, 0.000000, 0.080305) 10 O ( 0.000000, 0.000000, 0.002227) 11 O ( 0.000000, 0.000000, 0.001838) 12 O ( 0.000000, 0.000000, -0.154038) 13 O ( 0.000000, 0.000000, 0.067631) 14 O ( 0.000000, 0.000000, -0.000853) 15 O ( 0.000000, 0.000000, 0.025487) 16 O ( 0.000000, 0.000000, -0.008498) 17 O ( 0.000000, 0.000000, -0.008495) 18 O ( 0.000000, 0.000000, -0.008202) 19 O ( 0.000000, 0.000000, -0.001728) 20 O ( 0.000000, 0.000000, -0.001497) 21 O ( 0.000000, 0.000000, -0.001459) 22 O ( 0.000000, 0.000000, 0.002681) 23 O ( 0.000000, 0.000000, 0.080389) 24 O ( 0.000000, 0.000000, -0.000489) 25 O ( 0.000000, 0.000000, -0.000668) 26 O ( 0.000000, 0.000000, -0.154494) 27 O ( 0.000000, 0.000000, 0.006050) 28 O ( 0.000000, 0.000000, 0.005260) 29 O ( 0.000000, 0.000000, -0.000744) 30 O ( 0.000000, 0.000000, 0.025593) 31 O ( 0.000000, 0.000000, -0.008500) 32 O ( 0.000000, 0.000000, -0.008496) 33 O ( 0.000000, 0.000000, -0.007780) 34 O ( 0.000000, 0.000000, -0.001890) 35 O ( 0.000000, 0.000000, -0.001495) 36 O ( 0.000000, 0.000000, -0.001461) 37 O ( 0.000000, 0.000000, -0.000221) 38 O ( 0.000000, 0.000000, 0.077063) 39 O ( 0.000000, 0.000000, -0.000487) 40 O ( 0.000000, 0.000000, -0.000663) 41 O ( 0.000000, 0.000000, 0.006101) 42 O ( 0.000000, 0.000000, 0.005311) 43 O ( 0.000000, 0.000000, 0.137312) 44 O ( 0.000000, 0.000000, 0.137312) 45 O ( 0.000000, 0.000000, 0.138246) 46 Ru ( 0.000000, 0.000000, -0.137449) 47 Ru ( 0.000000, 0.000000, 0.564545) 48 Ru ( 0.000000, 0.000000, -0.093194) 49 Ru ( 0.000000, 0.000000, 0.004474) 50 Ru ( 0.000000, 0.000000, 0.111707) 51 Ru ( 0.000000, 0.000000, 0.008155) 52 Ru ( 0.000000, 0.000000, -1.094991) 53 Ru ( 0.000000, 0.000000, -0.137442) 54 Ru ( 0.000000, 0.000000, 0.570618) 55 Ru ( 0.000000, 0.000000, -0.093261) 56 Ru ( 0.000000, 0.000000, 0.000894) 57 Ru ( 0.000000, 0.000000, 0.111428) 58 Ru ( 0.000000, 0.000000, 0.037828) 59 Ru ( 0.000000, 0.000000, -0.354595) 60 Ru ( 0.000000, 0.000000, -0.112357) 61 Ru ( 0.000000, 0.000000, 0.570547) 62 Ru ( 0.000000, 0.000000, -0.100315) 63 Ru ( 0.000000, 0.000000, 0.000820) 64 Ru ( 0.000000, 0.000000, 0.026738) 65 Ru ( 0.000000, 0.000000, 0.037242) 66 Ru ( 0.000000, 0.000000, -0.354164) 67 Ni ( 0.000000, 0.000000, 1.106093) 68 Ni ( 0.000000, 0.000000, 1.206469) 69 O ( 0.000000, 0.000000, 0.066855) 70 Ni ( 0.000000, 0.000000, 1.206358) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +385.269696 Potential: -531.617022 External: +0.000000 XC: -378.101868 Entropy (-ST): -1.553604 Local: +22.727752 -------------------------- Free energy: -503.275046 Extrapolated: -502.498244 Dipole-layer corrected work functions: 5.647919, 5.715775 eV Spin contamination: 3.399201 electrons Fermi level: -5.68185 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.91202 0.30301 -5.63196 0.12594 0 332 -5.84092 0.27691 -5.61146 0.11032 0 333 -5.82434 0.26871 -5.57122 0.08286 0 334 -5.76504 0.23225 -5.55202 0.07149 1 331 -5.83910 0.27605 -5.63764 0.13042 1 332 -5.80719 0.25930 -5.61013 0.10934 1 333 -5.79385 0.25133 -5.57537 0.08546 1 334 -5.69980 0.18158 -5.55992 0.07602 No gap Forces in eV/Ang: 0 O -0.00061 -0.01448 -0.32761 1 O -0.00178 0.00448 0.42087 2 O -0.46371 0.00002 -0.67130 3 O 0.46396 0.00002 -0.67179 4 O 0.00952 0.00026 0.03182 5 O 0.00442 0.09279 0.37605 6 O -0.03279 0.00014 -0.06206 7 O 0.03503 0.00021 -0.05610 8 O -0.00087 0.02145 -0.01418 9 O -0.01835 0.01990 0.01191 10 O -0.02502 0.00330 -0.02778 11 O 0.02112 -0.00116 -0.03488 12 O 0.01569 -0.03893 -0.06583 13 O 0.03759 -0.00682 0.02924 14 O -0.00070 0.01549 -0.32794 15 O -0.00175 -0.00470 0.42096 16 O -0.47452 -0.00277 -0.67098 17 O 0.47426 -0.00278 -0.67135 18 O 0.01012 -0.00064 0.03399 19 O 0.00523 -0.08588 0.37652 20 O -0.03413 -0.00152 -0.06763 21 O 0.03502 -0.00290 -0.06180 22 O 0.00205 -0.01286 -0.01778 23 O -0.01780 -0.01600 0.01017 24 O -0.01585 0.00274 -0.03306 25 O 0.01890 -0.01760 0.00508 26 O 0.01179 0.03929 -0.06342 27 O 0.03243 -0.02351 0.01610 28 O -0.02044 0.01282 -0.01572 29 O 0.00010 0.00052 -0.32116 30 O -0.00166 -0.00011 0.40997 31 O -0.47457 0.00279 -0.67097 32 O 0.47427 0.00279 -0.67135 33 O -0.00773 -0.00260 -0.00210 34 O 0.00818 0.00207 0.38537 35 O -0.03422 0.00225 -0.06768 36 O 0.03516 0.00359 -0.06170 37 O -0.03656 -0.00509 -0.02486 38 O 0.00439 -0.00097 0.00132 39 O -0.01247 -0.00140 -0.03662 40 O 0.01704 0.01192 0.00201 41 O 0.03853 0.02786 0.01218 42 O -0.01677 -0.00915 -0.01292 43 O -0.00030 -0.00267 1.51656 44 O -0.00031 0.00251 1.51653 45 O -0.00056 -0.00005 1.51306 46 Ru -0.00033 -0.00377 1.64084 47 Ru 0.00129 0.00005 -2.45376 48 Ru 0.00386 0.00940 0.34311 49 Ru 0.00072 -0.00058 -0.32295 50 Ru 0.00263 -0.00099 -0.02706 51 Ru -0.00590 0.00029 -0.05848 52 Ru 0.03439 0.00012 0.02664 53 Ru -0.00034 0.00377 1.64096 54 Ru 0.00170 0.00339 -2.46169 55 Ru 0.00364 -0.00795 0.34273 56 Ru -0.00001 0.02044 -0.30001 57 Ru 0.00235 -0.00060 -0.02664 58 Ru -0.00048 0.02501 -0.05020 59 Ru -0.01245 -0.00112 0.08465 60 Ru -0.00009 -0.00001 1.64910 61 Ru 0.00174 -0.00339 -2.46156 62 Ru 0.00577 0.00078 0.29789 63 Ru -0.00004 -0.02232 -0.30017 64 Ru -0.00228 0.00030 0.01812 65 Ru 0.00094 -0.02342 -0.04794 66 Ru -0.01017 0.00208 0.08642 67 Ni -0.02193 -0.00270 0.04412 68 Ni -0.01627 0.01620 0.03080 69 O -0.00031 -0.00345 -0.01789 70 Ni -0.01769 -0.00713 0.02953 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu 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 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 3.201239 0.002342 20.165738 ( 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 0.023714 -0.020939 23.377320 ( 0.0000, 0.0000, 0.0000) 9 O 3.213195 -0.017324 22.639524 ( 0.0000, 0.0000, 0.0000) 10 O 1.246654 1.555451 21.430195 ( 0.0000, 0.0000, 0.0000) 11 O 5.163710 1.555705 21.437828 ( 0.0000, 0.0000, 0.0000) 12 O 0.023255 0.064338 25.947079 ( 0.0000, 0.0000, 0.0000) 13 O 4.488897 1.555221 24.725875 ( 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 3.201192 3.107064 20.165662 ( 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 0.023107 3.131797 23.377330 ( 0.0000, 0.0000, 0.0000) 23 O 3.213106 3.126849 22.639541 ( 0.0000, 0.0000, 0.0000) 24 O 1.248322 4.674530 21.418654 ( 0.0000, 0.0000, 0.0000) 25 O 5.160213 4.675509 21.421496 ( 0.0000, 0.0000, 0.0000) 26 O 0.023070 3.046485 25.946719 ( 0.0000, 0.0000, 0.0000) 27 O 4.533898 4.698717 24.876064 ( 0.0000, 0.0000, 0.0000) 28 O 1.927697 4.693889 24.881971 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200273 6.217786 20.158097 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.031611 6.220212 23.433391 ( 0.0000, 0.0000, 0.0000) 38 O 3.204844 6.217863 22.654942 ( 0.0000, 0.0000, 0.0000) 39 O 1.248093 7.761873 21.418429 ( 0.0000, 0.0000, 0.0000) 40 O 5.160035 7.760830 21.421166 ( 0.0000, 0.0000, 0.0000) 41 O 4.533391 7.737718 24.876933 ( 0.0000, 0.0000, 0.0000) 42 O 1.927560 7.743018 24.882119 ( 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 0.006921 -0.011095 21.418016 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205787 1.554785 21.453683 ( 0.0000, 0.0000, 0.0000) 52 Ru 0.027897 1.555485 24.865903 ( 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 0.007028 3.121549 21.418112 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.204267 4.668901 21.447496 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.033169 4.591421 24.634859 ( 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 0.007393 6.218307 21.428421 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.204080 7.766752 21.447417 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032868 7.846276 24.635229 ( 0.0000, 0.0000, 0.0000) 67 Ni 3.230778 6.218309 24.609879 ( 0.0000, 0.0000, 2.8000) 68 Ni 3.228630 3.120075 24.618942 ( 0.0000, 0.0000, 2.8000) 69 O 1.963629 1.555787 24.737980 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.228555 -0.009978 24.619064 ( 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 08:21:13 -3.13 +inf -502.665330 3 1 +3.8731 iter: 2 08:22:02 -2.38 -2.52 -516.939969 3 1 +3.2869 iter: 3 08:22:51 -2.33 -1.53 -502.299532 3 1 +3.8892 iter: 4 08:23:40 -2.90 -3.06 -502.526961 3 1 +3.8779 iter: 5 08:24:28 -3.40 -2.85 -502.491658 3 1 +3.7258 iter: 6 08:25:17 -3.91 -3.45 -502.499161 3 1 +3.7719 iter: 7 08:26:06 -4.33 -3.60 -502.498750 3 1 +3.7324 iter: 8 08:26:55 -4.71 -3.47 -502.499175 3 1 +3.7617 iter: 9 08:27:44 -5.22 -3.85 -502.498864 2 1 +3.7597 iter: 10 08:28:32 -5.53 -3.92 -502.499148 2 1 +3.7670 iter: 11 08:29:21 -5.72 -4.05 -502.499394 2 1 +3.7693 iter: 12 08:30:10 -6.09 -3.90 -502.498364 2 1 +3.7581 iter: 13 08:30:58 -6.33 -4.01 -502.498407 2 1 +3.7560 iter: 14 08:31:47 -6.54 -4.31 -502.498991 2 1 +3.7658 iter: 15 08:32:36 -6.83 -4.26 -502.498605 2 1 +3.7601 iter: 16 08:33:25 -7.15 -4.60 -502.498728 2 1 +3.7616 iter: 17 08:34:14 -7.54 -4.67 -502.498729 2 1 +3.7611 Converged after 17 iterations. Dipole moment: (-68.297244, -43.329925, -0.020224) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.760614) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000828) 1 O ( 0.000000, 0.000000, 0.025393) 2 O ( 0.000000, 0.000000, -0.009169) 3 O ( 0.000000, 0.000000, -0.009164) 4 O ( 0.000000, 0.000000, -0.008074) 5 O ( 0.000000, 0.000000, -0.001682) 6 O ( 0.000000, 0.000000, -0.001280) 7 O ( 0.000000, 0.000000, -0.001213) 8 O ( 0.000000, 0.000000, 0.002402) 9 O ( 0.000000, 0.000000, 0.080382) 10 O ( 0.000000, 0.000000, 0.002233) 11 O ( 0.000000, 0.000000, 0.001830) 12 O ( 0.000000, 0.000000, -0.152652) 13 O ( 0.000000, 0.000000, 0.066936) 14 O ( 0.000000, 0.000000, -0.000830) 15 O ( 0.000000, 0.000000, 0.025395) 16 O ( 0.000000, 0.000000, -0.008447) 17 O ( 0.000000, 0.000000, -0.008445) 18 O ( 0.000000, 0.000000, -0.008085) 19 O ( 0.000000, 0.000000, -0.001660) 20 O ( 0.000000, 0.000000, -0.001507) 21 O ( 0.000000, 0.000000, -0.001470) 22 O ( 0.000000, 0.000000, 0.002413) 23 O ( 0.000000, 0.000000, 0.080436) 24 O ( 0.000000, 0.000000, -0.000476) 25 O ( 0.000000, 0.000000, -0.000652) 26 O ( 0.000000, 0.000000, -0.153101) 27 O ( 0.000000, 0.000000, 0.006547) 28 O ( 0.000000, 0.000000, 0.005975) 29 O ( 0.000000, 0.000000, -0.000734) 30 O ( 0.000000, 0.000000, 0.025500) 31 O ( 0.000000, 0.000000, -0.008449) 32 O ( 0.000000, 0.000000, -0.008445) 33 O ( 0.000000, 0.000000, -0.007563) 34 O ( 0.000000, 0.000000, -0.001865) 35 O ( 0.000000, 0.000000, -0.001505) 36 O ( 0.000000, 0.000000, -0.001472) 37 O ( 0.000000, 0.000000, -0.000131) 38 O ( 0.000000, 0.000000, 0.077155) 39 O ( 0.000000, 0.000000, -0.000473) 40 O ( 0.000000, 0.000000, -0.000646) 41 O ( 0.000000, 0.000000, 0.006577) 42 O ( 0.000000, 0.000000, 0.005989) 43 O ( 0.000000, 0.000000, 0.137234) 44 O ( 0.000000, 0.000000, 0.137236) 45 O ( 0.000000, 0.000000, 0.138158) 46 Ru ( 0.000000, 0.000000, -0.137201) 47 Ru ( 0.000000, 0.000000, 0.564723) 48 Ru ( 0.000000, 0.000000, -0.093082) 49 Ru ( 0.000000, 0.000000, 0.004764) 50 Ru ( 0.000000, 0.000000, 0.110828) 51 Ru ( 0.000000, 0.000000, 0.007604) 52 Ru ( 0.000000, 0.000000, -1.091541) 53 Ru ( 0.000000, 0.000000, -0.137201) 54 Ru ( 0.000000, 0.000000, 0.570964) 55 Ru ( 0.000000, 0.000000, -0.093158) 56 Ru ( 0.000000, 0.000000, 0.001129) 57 Ru ( 0.000000, 0.000000, 0.110585) 58 Ru ( 0.000000, 0.000000, 0.038344) 59 Ru ( 0.000000, 0.000000, -0.351323) 60 Ru ( 0.000000, 0.000000, -0.112094) 61 Ru ( 0.000000, 0.000000, 0.570887) 62 Ru ( 0.000000, 0.000000, -0.100285) 63 Ru ( 0.000000, 0.000000, 0.001053) 64 Ru ( 0.000000, 0.000000, 0.026011) 65 Ru ( 0.000000, 0.000000, 0.037816) 66 Ru ( 0.000000, 0.000000, -0.350949) 67 Ni ( 0.000000, 0.000000, 1.107001) 68 Ni ( 0.000000, 0.000000, 1.205422) 69 O ( 0.000000, 0.000000, 0.065820) 70 Ni ( 0.000000, 0.000000, 1.205378) Energy contributions relative to reference atoms: (reference = -2808454.882194) Kinetic: +386.197813 Potential: -532.377465 External: +0.000000 XC: -378.256519 Entropy (-ST): -1.554109 Local: +22.714497 -------------------------- Free energy: -503.275783 Extrapolated: -502.498729 Dipole-layer corrected work functions: 5.647016, 5.708375 eV Spin contamination: 3.380745 electrons Fermi level: -5.67770 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 331 -5.90696 0.30275 -5.62811 0.12617 0 332 -5.83664 0.27684 -5.60730 0.11031 0 333 -5.82078 0.26901 -5.56553 0.08190 0 334 -5.76187 0.23295 -5.54822 0.07168 1 331 -5.83497 0.27606 -5.63268 0.12978 1 332 -5.80359 0.25961 -5.60628 0.10956 1 333 -5.79023 0.25166 -5.57134 0.08554 1 334 -5.69562 0.18156 -5.55592 0.07611 No gap Forces in eV/Ang: 0 O -0.00072 -0.01417 -0.32968 1 O -0.00161 0.00430 0.41585 2 O -0.46570 0.00002 -0.66833 3 O 0.46601 0.00002 -0.66876 4 O 0.01049 -0.00015 0.01456 5 O 0.00275 0.09381 0.34683 6 O -0.03293 0.00017 -0.06013 7 O 0.03476 0.00022 -0.05483 8 O -0.00273 0.00601 -0.01166 9 O -0.01316 0.00588 0.00383 10 O -0.01728 0.00253 -0.01688 11 O 0.01808 -0.00023 -0.00341 12 O 0.00941 -0.00602 -0.02831 13 O 0.01543 -0.00257 0.02487 14 O -0.00079 0.01505 -0.33000 15 O -0.00158 -0.00452 0.41589 16 O -0.47648 -0.00283 -0.66794 17 O 0.47626 -0.00286 -0.66829 18 O 0.01110 0.00018 0.01560 19 O 0.00347 -0.08755 0.34680 20 O -0.03460 -0.00251 -0.06510 21 O 0.03517 -0.00371 -0.06063 22 O -0.00098 -0.00185 -0.01237 23 O -0.01244 -0.00388 0.00303 24 O -0.00453 0.00118 -0.00631 25 O 0.00411 -0.00376 0.01031 26 O 0.00689 0.00672 -0.02483 27 O 0.00437 -0.01950 0.03817 28 O -0.01084 0.00566 0.00952 29 O 0.00009 0.00048 -0.32347 30 O -0.00145 -0.00012 0.40463 31 O -0.47652 0.00284 -0.66794 32 O 0.47626 0.00287 -0.66829 33 O -0.00345 -0.00112 0.00309 34 O 0.00524 0.00186 0.36487 35 O -0.03470 0.00310 -0.06516 36 O 0.03532 0.00426 -0.06052 37 O -0.03302 -0.00246 0.00651 38 O -0.00690 -0.00020 0.03081 39 O -0.00241 -0.00027 -0.00916 40 O 0.00273 0.00122 0.00712 41 O 0.00623 0.01754 0.03549 42 O -0.00742 -0.00421 0.01096 43 O -0.00031 -0.00248 1.52218 44 O -0.00031 0.00235 1.52214 45 O -0.00055 -0.00005 1.51852 46 Ru -0.00039 -0.00385 1.64378 47 Ru 0.00113 0.00005 -2.45041 48 Ru 0.00395 0.01114 0.33416 49 Ru 0.00177 -0.00053 -0.33025 50 Ru 0.00170 -0.00171 -0.00056 51 Ru -0.00197 0.00038 -0.02963 52 Ru 0.01584 0.00088 0.02359 53 Ru -0.00040 0.00384 1.64390 54 Ru 0.00154 0.00363 -2.45834 55 Ru 0.00375 -0.00981 0.33395 56 Ru 0.00099 0.02341 -0.30659 57 Ru 0.00146 0.00005 -0.00056 58 Ru 0.00082 0.00880 -0.02012 59 Ru -0.00789 0.01439 0.04109 60 Ru -0.00018 -0.00001 1.65174 61 Ru 0.00157 -0.00362 -2.45826 62 Ru 0.00510 0.00076 0.28155 63 Ru 0.00096 -0.02506 -0.30671 64 Ru -0.00500 0.00045 0.02595 65 Ru 0.00184 -0.00769 -0.01871 66 Ru -0.00584 -0.01561 0.03948 67 Ni -0.01076 -0.00077 0.04370 68 Ni -0.00866 0.00395 0.02751 69 O 0.00705 -0.00046 -0.00736 70 Ni -0.01089 0.00008 0.02700 Writing to Ni-BDF1246-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 27.510 27.510 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 343.278 343.278 0.8% | Hamiltonian: 15.719 0.015 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.715 7.715 0.0% | Hartree integrate/restrict: 0.145 0.145 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.713 1.415 0.0% | Communicate bwd 0: 0.454 0.454 0.0% | Communicate bwd 1: 0.446 0.446 0.0% | Communicate fwd 0: 0.408 0.408 0.0% | Communicate fwd 1: 0.446 0.446 0.0% | fft: 0.252 0.252 0.0% | fft2: 0.294 0.294 0.0% | XC 3D grid: 4.086 4.086 0.0% | vbar: 0.019 0.019 0.0% | LCAO initialization: 50.448 4.460 0.0% | LCAO eigensolver: 23.198 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.707 8.707 0.0% | Orbital Layouts: 14.401 14.401 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.065 0.065 0.0% | LCAO to grid: 19.166 19.166 0.0% | Set positions (LCAO WFS): 3.624 2.950 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.376 0.376 0.0% | mktci: 0.293 0.293 0.0% | Redistribute: 0.032 0.032 0.0% | SCF-cycle: 39561.487 631.464 1.5% || Davidson: 38276.345 6216.151 15.0% |-----| Apply hamiltonian: 807.729 807.729 2.0% || Subspace diag: 5953.582 0.394 0.0% | calc_h_matrix: 2131.113 1473.559 3.6% || Apply hamiltonian: 657.554 657.554 1.6% || diagonalize: 319.870 319.870 0.8% | rotate_psi: 3502.205 3502.205 8.5% |--| calc. matrices: 15170.839 10681.393 25.8% |---------| Apply hamiltonian: 4489.446 4489.446 10.9% |---| diagonalize: 3212.016 3212.016 7.8% |--| rotate_psi: 6916.029 6916.029 16.7% |------| Density: 86.573 0.023 0.0% | Atomic density matrices: 12.815 12.815 0.0% | Mix: 4.525 4.525 0.0% | Multipole moments: 0.726 0.726 0.0% | Pseudo density: 68.484 68.459 0.2% | Symmetrize density: 0.025 0.025 0.0% | Hamiltonian: 412.587 0.417 0.0% | Atomic: 0.333 0.328 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.382 0.382 0.0% | Communicate: 203.130 203.130 0.5% | Hartree integrate/restrict: 3.770 3.770 0.0% | Poisson: 97.399 37.456 0.1% | Communicate bwd 0: 11.737 11.737 0.0% | Communicate bwd 1: 11.520 11.520 0.0% | Communicate fwd 0: 10.367 10.367 0.0% | Communicate fwd 1: 11.568 11.568 0.0% | fft: 6.801 6.801 0.0% | fft2: 7.949 7.949 0.0% | XC 3D grid: 106.651 106.651 0.3% | vbar: 0.505 0.505 0.0% | Orthonormalize: 154.517 0.023 0.0% | calc_s_matrix: 26.062 26.062 0.1% | inverse-cholesky: 64.758 64.758 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 63.671 63.671 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1343.092 1343.092 3.2% || ------------------------------------------------------------------- Total: 41341.567 100.0% Memory usage: 505.02 MiB Date: Tue Jun 14 08:34:28 2022