___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node427.cluster Date: Thu Jun 9 00:25:17 2022 Arch: x86_64 Pid: 24851 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.60 MiB Calculator: 232.73 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 224.27 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1342 Number of bands in calculation: 418 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 418 bands from LCAO basis set O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200095 -0.000579 20.165615 ( 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 -0.006197 -0.004766 23.371982 ( 0.0000, 0.0000, 0.0000) 9 O 3.206072 -0.006526 22.742876 ( 0.0000, 0.0000, 0.0000) 10 O 1.254037 1.542718 21.412434 ( 0.0000, 0.0000, 0.0000) 11 O 5.153541 1.543991 21.409869 ( 0.0000, 0.0000, 0.0000) 12 O -0.001989 -0.010617 25.743403 ( 0.0000, 0.0000, 0.0000) 13 O 4.415358 1.579487 24.649285 ( 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 3.200247 3.108309 20.166698 ( 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 -0.004977 3.063402 23.336624 ( 0.0000, 0.0000, 0.0000) 23 O 3.204940 3.114093 22.722510 ( 0.0000, 0.0000, 0.0000) 24 O 1.250941 4.657596 21.416346 ( 0.0000, 0.0000, 0.0000) 25 O 5.155092 4.656751 21.412245 ( 0.0000, 0.0000, 0.0000) 26 O 0.000323 3.050317 25.810742 ( 0.0000, 0.0000, 0.0000) 27 O 4.401439 4.701847 24.707649 ( 0.0000, 0.0000, 0.0000) 28 O 1.986409 4.700590 24.673435 ( 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 3.200495 6.219524 20.169009 ( 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 -0.006125 6.234839 23.367012 ( 0.0000, 0.0000, 0.0000) 38 O 3.204604 6.217640 22.555746 ( 0.0000, 0.0000, 0.0000) 39 O 1.240812 7.781800 21.418775 ( 0.0000, 0.0000, 0.0000) 40 O 5.164330 7.781737 21.414740 ( 0.0000, 0.0000, 0.0000) 41 O 0.014159 6.279367 25.901267 ( 0.0000, 0.0000, 0.0000) 42 O 4.409468 7.739158 24.705360 ( 0.0000, 0.0000, 0.0000) 43 O 1.979459 7.741901 24.669592 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005066 0.001384 21.425719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204604 1.555630 21.467457 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190649 -0.020639 24.867881 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005268 1.589874 24.670975 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005773 3.109311 21.433963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203601 4.634161 21.443265 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191048 3.204550 24.925375 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004645 6.213494 21.446462 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203371 7.801971 21.446632 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003785 7.680914 24.751691 ( 0.0000, 0.0000, 0.0000) 69 O 3.172808 3.034578 26.598233 ( 0.0000, 0.0000, 0.0000) 70 O 3.172800 0.060782 26.560171 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196995 6.214243 24.516352 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003381 4.634452 24.643965 ( 0.0000, 0.0000, 2.8000) 73 O 1.968214 1.574954 24.632228 ( 0.0000, 0.0000, 0.0000) 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 00:27:22 +0.44 +inf -652.968444 3 1 +0.0811 iter: 2 00:28:27 +0.21 -1.09 -1040.121018 34 1 +0.1478 iter: 3 00:29:33 -0.15 -0.87 -635.249016 37 1 +1.3748 iter: 4 00:30:38 -0.54 -1.12 -556.571453 38 1 +2.7232 iter: 5 00:31:44 -0.68 -1.26 -581.765322 35 1 +5.1618 iter: 6 00:32:50 -0.69 -1.25 -620.285954 35 1 +0.0745 iter: 7 00:33:56 -1.19 -1.18 -544.960995 38 1 +0.2073 iter: 8 00:35:02 -1.35 -1.39 -533.900273 37 1 +0.5896 iter: 9 00:36:08 -1.47 -1.44 -533.310239 4 1 +1.4523 iter: 10 00:37:14 -1.72 -1.43 -538.022720 4 1 +3.7083 iter: 11 00:38:20 -1.99 -1.41 -527.325871 3 1 +1.6088 iter: 12 00:39:25 -1.86 -1.51 -526.900194 34 1 +2.3163 iter: 13 00:40:34 -2.28 -1.51 -523.644019 3 1 +2.2423 iter: 14 00:41:39 -2.60 -1.59 -523.344594 4 1 +2.1603 iter: 15 00:42:46 -1.99 -1.61 -540.158706 3 1 +1.4958 iter: 16 00:43:52 -1.73 -1.41 -529.632182 4 1 +3.2634 iter: 17 00:44:58 -1.73 -1.61 -529.700512 3 1 +1.5904 iter: 18 00:46:03 -2.35 -1.59 -527.835180 3 1 +1.9247 iter: 19 00:47:09 -2.36 -1.63 -527.591741 3 1 +2.2337 iter: 20 00:48:15 -2.11 -1.70 -523.474810 4 1 +2.0300 iter: 21 00:49:20 -2.52 -2.04 -523.884233 4 1 +1.4507 iter: 22 00:50:26 -3.04 -2.05 -523.638365 3 1 +1.3516 iter: 23 00:51:32 -2.84 -2.09 -522.920421 2 1 +1.9998 iter: 24 00:52:38 -3.28 -2.20 -522.725757 3 1 +2.0999 iter: 25 00:53:43 -3.28 -2.31 -522.662019 3 1 +1.7221 iter: 26 00:54:49 -3.43 -2.44 -522.642815 3 1 +1.6182 iter: 27 00:55:55 -3.64 -2.49 -522.516667 3 1 +1.8161 iter: 28 00:57:00 -3.66 -2.68 -522.647462 3 1 +1.6071 iter: 29 00:58:06 -3.61 -2.52 -522.561471 3 1 +1.6329 iter: 30 00:59:12 -3.83 -2.80 -522.575173 3 1 +1.5911 iter: 31 01:00:18 -3.97 -2.74 -522.519654 3 1 +1.7103 iter: 32 01:01:24 -4.58 -3.06 -522.528077 2 1 +1.6911 iter: 33 01:02:29 -4.71 -3.15 -522.549652 3 1 +1.6457 iter: 34 01:03:35 -4.63 -2.99 -522.525662 3 1 +1.7005 iter: 35 01:04:41 -4.84 -3.19 -522.527554 2 1 +1.7294 iter: 36 01:05:47 -5.12 -3.14 -522.529857 2 1 +1.7059 iter: 37 01:06:53 -4.99 -3.40 -522.530845 2 1 +1.7178 iter: 38 01:07:59 -5.01 -3.38 -522.530389 3 1 +1.7325 iter: 39 01:09:05 -5.25 -3.39 -522.534761 2 1 +1.7277 iter: 40 01:10:10 -5.74 -3.59 -522.535409 2 1 +1.7203 iter: 41 01:11:16 -5.95 -3.68 -522.534755 2 1 +1.7337 iter: 42 01:12:22 -5.76 -3.66 -522.539047 2 1 +1.7280 iter: 43 01:13:27 -5.97 -3.67 -522.539829 2 1 +1.7317 iter: 44 01:14:33 -6.14 -3.69 -522.536328 2 1 +1.7477 iter: 45 01:15:38 -6.13 -3.88 -522.538824 2 1 +1.7538 iter: 46 01:16:45 -5.79 -3.96 -522.540883 2 1 +1.7630 iter: 47 01:17:50 -5.79 -3.94 -522.539327 2 1 +1.7881 iter: 48 01:18:56 -6.07 -3.99 -522.540055 2 1 +1.8011 iter: 49 01:20:02 -6.19 -4.15 -522.540937 2 1 +1.8119 iter: 50 01:21:08 -6.12 -4.22 -522.541854 2 1 +1.8315 iter: 51 01:22:14 -6.10 -4.28 -522.542659 2 1 +1.8486 iter: 52 01:23:20 -6.16 -4.29 -522.543668 2 1 +1.8615 iter: 53 01:24:26 -6.13 -4.45 -522.544799 2 1 +1.8817 iter: 54 01:25:32 -6.21 -4.45 -522.545007 2 1 +1.8933 iter: 55 01:26:38 -6.20 -4.41 -522.546531 2 1 +1.9061 iter: 56 01:27:44 -6.30 -4.45 -522.546286 2 1 +1.9217 iter: 57 01:28:50 -6.38 -4.41 -522.546765 2 1 +1.9354 iter: 58 01:29:55 -6.43 -4.32 -522.547739 2 1 +1.9481 iter: 59 01:31:01 -6.24 -4.40 -522.545531 2 1 +1.9372 iter: 60 01:32:07 -6.39 -4.09 -522.544253 2 1 +1.9225 iter: 61 01:33:13 -6.62 -4.04 -522.544506 2 1 +1.9228 iter: 62 01:34:19 -5.79 -4.02 -522.549623 2 1 +1.9579 iter: 63 01:35:25 -5.80 -4.46 -522.550710 2 1 +1.9849 iter: 64 01:36:31 -5.85 -4.47 -522.552026 2 1 +2.0079 iter: 65 01:37:37 -6.07 -4.47 -522.551948 2 1 +2.0116 iter: 66 01:38:43 -6.34 -4.34 -522.551772 2 1 +2.0126 iter: 67 01:39:48 -6.42 -4.28 -522.554606 2 1 +2.0270 iter: 68 01:40:54 -6.17 -4.10 -522.550313 2 1 +2.0151 iter: 69 01:42:00 -5.94 -4.35 -522.554646 2 1 +2.0483 iter: 70 01:43:06 -5.27 -4.54 -522.561632 2 1 +2.1401 iter: 71 01:44:12 -5.23 -4.39 -522.562997 2 1 +2.1758 iter: 72 01:45:18 -5.37 -4.24 -522.558875 2 1 +2.1547 iter: 73 01:46:24 -6.13 -4.26 -522.558516 2 1 +2.1407 iter: 74 01:47:29 -6.53 -4.30 -522.559603 2 1 +2.1536 iter: 75 01:48:35 -6.17 -4.17 -522.562974 2 1 +2.1774 iter: 76 01:49:40 -5.54 -4.30 -522.568731 2 1 +2.2187 iter: 77 01:50:46 -5.50 -4.07 -522.564228 2 1 +2.2016 iter: 78 01:51:52 -6.25 -4.04 -522.566291 2 1 +2.2156 iter: 79 01:52:58 -4.93 -4.10 -522.580476 2 1 +2.3372 iter: 80 01:54:04 -5.03 -4.00 -522.582053 2 1 +2.3870 iter: 81 01:55:10 -5.23 -3.98 -522.578466 2 1 +2.3770 iter: 82 01:56:16 -5.41 -3.88 -522.571126 2 1 +2.3436 iter: 83 01:57:22 -5.61 -3.73 -522.570735 2 1 +2.3101 iter: 84 01:58:28 -5.98 -3.99 -522.571391 1 1 +2.3011 iter: 85 01:59:35 -5.26 -4.02 -522.580446 2 1 +2.3749 iter: 86 02:00:40 -5.09 -3.96 -522.588761 2 1 +2.4479 iter: 87 02:01:46 -5.06 -4.01 -522.592490 2 1 +2.4886 iter: 88 02:02:53 -5.23 -3.91 -522.586611 2 1 +2.4716 iter: 89 02:03:59 -5.54 -3.91 -522.582670 2 1 +2.4450 iter: 90 02:05:05 -6.04 -3.94 -522.583563 2 1 +2.4379 iter: 91 02:06:10 -6.25 -4.00 -522.582678 2 1 +2.4417 iter: 92 02:07:16 -5.74 -3.86 -522.589638 2 1 +2.4759 iter: 93 02:08:22 -5.60 -4.09 -522.592797 2 1 +2.5269 iter: 94 02:09:28 -5.25 -4.07 -522.600698 2 1 +2.5876 iter: 95 02:10:34 -4.91 -4.14 -522.612005 2 1 +2.6768 iter: 96 02:11:40 -5.07 -3.98 -522.611499 2 1 +2.6875 iter: 97 02:12:46 -5.32 -4.00 -522.612577 2 1 +2.6902 iter: 98 02:13:52 -5.44 -3.95 -522.604819 2 1 +2.6547 iter: 99 02:14:58 -6.11 -3.92 -522.605622 2 1 +2.6407 iter: 100 02:16:03 -5.15 -4.01 -522.590778 2 1 +2.5586 iter: 101 02:17:09 -4.96 -4.01 -522.581372 2 1 +2.4979 iter: 102 02:18:15 -4.99 -3.91 -522.579524 2 1 +2.4484 iter: 103 02:19:21 -5.25 -4.13 -522.584877 2 1 +2.4558 iter: 104 02:20:27 -5.97 -4.30 -522.583459 2 1 +2.4544 iter: 105 02:21:32 -6.18 -4.26 -522.585976 2 1 +2.4656 iter: 106 02:22:38 -6.91 -4.35 -522.585749 2 1 +2.4694 iter: 107 02:23:45 -6.86 -4.28 -522.587060 2 1 +2.4794 iter: 108 02:24:50 -6.69 -4.30 -522.584881 2 1 +2.4696 iter: 109 02:25:56 -6.05 -4.26 -522.589830 1 1 +2.4957 iter: 110 02:27:02 -5.61 -4.27 -522.581957 2 1 +2.4617 iter: 111 02:28:08 -6.06 -4.23 -522.585519 2 1 +2.4582 iter: 112 02:29:14 -6.57 -4.29 -522.583016 2 1 +2.4526 iter: 113 02:30:20 -5.70 -4.29 -522.590794 2 1 +2.4935 iter: 114 02:31:25 -5.97 -4.34 -522.588204 2 1 +2.4959 iter: 115 02:32:31 -6.46 -4.29 -522.587002 2 1 +2.4873 iter: 116 02:33:37 -6.64 -4.31 -522.585551 2 1 +2.4754 iter: 117 02:34:43 -6.70 -4.31 -522.584767 2 1 +2.4662 iter: 118 02:35:49 -6.86 -4.33 -522.586074 2 1 +2.4718 iter: 119 02:36:55 -5.64 -4.35 -522.595669 2 1 +2.5213 iter: 120 02:38:00 -5.61 -4.04 -522.588351 2 1 +2.5115 iter: 121 02:39:06 -6.32 -4.00 -522.590411 2 1 +2.5237 iter: 122 02:40:12 -5.90 -3.97 -522.595699 2 1 +2.5459 iter: 123 02:41:18 -6.07 -4.25 -522.596272 2 1 +2.5569 iter: 124 02:42:24 -6.12 -4.19 -522.593272 2 1 +2.5399 iter: 125 02:43:29 -6.73 -4.21 -522.593653 2 1 +2.5376 iter: 126 02:44:35 -5.72 -4.24 -522.600482 2 1 +2.5845 iter: 127 02:45:40 -5.88 -4.21 -522.600641 2 1 +2.5992 iter: 128 02:46:46 -5.37 -4.14 -522.587490 2 1 +2.5600 iter: 129 02:47:52 -5.02 -3.61 -522.604577 2 1 +2.6280 iter: 130 02:48:58 -5.39 -4.12 -522.605950 2 1 +2.6517 iter: 131 02:50:04 -5.72 -4.01 -522.604610 2 1 +2.6433 iter: 132 02:51:10 -6.43 -4.04 -522.604343 2 1 +2.6403 iter: 133 02:52:16 -5.79 -4.03 -522.610381 2 1 +2.6723 iter: 134 02:53:22 -5.95 -4.07 -522.609481 2 1 +2.6795 iter: 135 02:54:28 -5.22 -3.98 -522.618572 2 1 +2.7441 iter: 136 02:55:34 -5.31 -3.96 -522.620735 2 1 +2.7423 iter: 137 02:56:40 -5.56 -4.09 -522.617261 2 1 +2.7129 iter: 138 02:57:46 -5.63 -4.21 -522.619894 2 1 +2.7404 iter: 139 02:58:52 -5.85 -3.88 -522.620759 2 1 +2.7193 iter: 140 02:59:58 -6.01 -4.40 -522.622921 2 1 +2.7307 iter: 141 03:01:03 -5.89 -4.39 -522.625603 2 1 +2.7428 iter: 142 03:02:09 -5.62 -4.47 -522.629777 2 1 +2.7649 iter: 143 03:03:15 -5.42 -4.51 -522.632772 2 1 +2.7798 iter: 144 03:04:21 -5.50 -4.50 -522.635182 2 1 +2.7837 iter: 145 03:05:26 -5.65 -4.56 -522.637285 2 1 +2.7978 iter: 146 03:06:32 -5.78 -4.43 -522.638232 2 1 +2.8035 iter: 147 03:07:38 -5.91 -4.39 -522.635564 2 1 +2.7973 iter: 148 03:08:44 -6.34 -4.25 -522.635085 2 1 +2.7939 iter: 149 03:09:50 -6.84 -4.26 -522.635119 2 1 +2.7900 iter: 150 03:10:56 -7.28 -4.34 -522.635363 2 1 +2.7907 iter: 151 03:12:02 -6.48 -4.29 -522.637132 2 1 +2.7905 iter: 152 03:13:08 -6.44 -4.42 -522.636120 2 1 +2.7820 iter: 153 03:14:14 -6.36 -4.36 -522.637488 2 1 +2.7952 iter: 154 03:15:20 -6.03 -4.32 -522.640857 2 1 +2.7995 iter: 155 03:16:25 -5.94 -4.45 -522.641351 2 1 +2.8060 iter: 156 03:17:31 -5.88 -4.42 -522.643490 2 1 +2.8098 iter: 157 03:18:37 -5.57 -4.47 -522.646751 2 1 +2.8111 iter: 158 03:19:42 -5.50 -4.65 -522.647764 2 1 +2.8112 iter: 159 03:20:48 -5.67 -4.32 -522.649503 2 1 +2.8111 iter: 160 03:21:54 -6.05 -4.53 -522.649503 2 1 +2.8118 iter: 161 03:23:00 -6.21 -4.47 -522.650579 2 1 +2.8143 iter: 162 03:24:06 -6.48 -4.54 -522.650771 2 1 +2.8178 iter: 163 03:25:12 -6.63 -4.51 -522.650491 2 1 +2.8101 iter: 164 03:26:18 -6.44 -4.51 -522.649861 2 1 +2.7988 iter: 165 03:27:24 -6.20 -4.40 -522.647844 2 1 +2.7868 iter: 166 03:28:30 -6.50 -4.42 -522.647487 2 1 +2.7858 iter: 167 03:29:36 -5.34 -4.23 -522.654183 2 1 +2.8099 iter: 168 03:30:41 -5.75 -4.07 -522.653441 2 1 +2.8080 iter: 169 03:31:47 -6.09 -4.44 -522.654146 2 1 +2.8133 iter: 170 03:32:53 -6.44 -4.54 -522.653398 2 1 +2.8149 iter: 171 03:33:59 -5.94 -4.38 -522.650726 2 1 +2.8047 iter: 172 03:35:05 -5.32 -4.41 -522.655523 2 1 +2.8193 iter: 173 03:36:10 -5.69 -4.45 -522.656087 2 1 +2.8109 iter: 174 03:37:16 -5.47 -4.56 -522.659359 2 1 +2.8138 iter: 175 03:38:21 -5.74 -4.61 -522.658937 2 1 +2.8176 iter: 176 03:39:28 -5.22 -4.51 -522.651987 2 1 +2.8175 iter: 177 03:40:33 -5.53 -4.19 -522.655001 2 1 +2.8177 iter: 178 03:41:39 -6.12 -4.26 -522.656099 2 1 +2.8053 iter: 179 03:42:46 -6.13 -4.58 -522.657870 2 1 +2.8022 iter: 180 03:43:51 -6.25 -4.49 -522.657300 2 1 +2.7963 iter: 181 03:44:57 -5.83 -4.58 -522.659693 2 1 +2.7938 iter: 182 03:46:03 -5.61 -4.78 -522.661351 2 1 +2.7963 iter: 183 03:47:08 -5.82 -4.74 -522.659579 2 1 +2.7953 iter: 184 03:48:14 -6.48 -4.46 -522.660035 2 1 +2.7972 iter: 185 03:49:20 -6.77 -4.41 -522.660463 2 1 +2.7991 iter: 186 03:50:26 -7.06 -4.61 -522.660143 2 1 +2.8016 iter: 187 03:51:32 -5.83 -4.60 -522.662974 2 1 +2.8056 iter: 188 03:52:38 -5.64 -4.75 -522.665359 2 1 +2.8114 iter: 189 03:53:43 -5.78 -4.69 -522.665926 2 1 +2.8146 iter: 190 03:54:49 -5.14 -4.65 -522.658386 2 1 +2.8130 iter: 191 03:55:55 -5.41 -4.26 -522.658542 2 1 +2.8109 iter: 192 03:57:01 -5.60 -4.42 -522.657784 2 1 +2.8108 iter: 193 03:58:07 -5.98 -4.41 -522.657562 2 1 +2.8182 iter: 194 03:59:12 -6.49 -4.33 -522.658323 2 1 +2.8207 iter: 195 04:00:22 -6.65 -4.44 -522.657488 2 1 +2.8183 iter: 196 04:01:29 -4.71 -4.45 -522.665885 2 1 +2.8420 iter: 197 04:02:36 -5.05 -4.45 -522.667707 2 1 +2.8465 iter: 198 04:03:41 -5.35 -4.55 -522.665164 2 1 +2.8511 iter: 199 04:04:47 -5.41 -4.35 -522.661309 2 1 +2.8383 iter: 200 04:05:53 -5.75 -4.32 -522.660495 2 1 +2.8395 iter: 201 04:06:58 -5.79 -4.00 -522.664168 2 1 +2.8348 iter: 202 04:08:04 -5.27 -4.54 -522.667999 2 1 +2.8417 iter: 203 04:09:10 -5.43 -4.65 -522.669003 2 1 +2.8452 iter: 204 04:10:16 -5.43 -4.60 -522.665603 2 1 +2.8434 iter: 205 04:11:22 -5.79 -4.35 -522.664993 2 1 +2.8402 iter: 206 04:12:28 -6.11 -4.42 -522.665821 2 1 +2.8440 iter: 207 04:13:34 -6.21 -4.33 -522.667628 2 1 +2.8410 iter: 208 04:14:39 -6.15 -4.51 -522.668309 2 1 +2.8394 iter: 209 04:15:46 -6.60 -4.59 -522.668035 2 1 +2.8353 iter: 210 04:16:51 -5.41 -4.49 -522.671288 2 1 +2.8433 iter: 211 04:17:57 -5.51 -4.70 -522.672750 2 1 +2.8515 iter: 212 04:19:03 -5.00 -4.64 -522.665689 2 1 +2.8424 iter: 213 04:20:08 -5.49 -4.29 -522.667754 2 1 +2.8385 iter: 214 04:21:14 -6.06 -4.52 -522.667640 2 1 +2.8385 iter: 215 04:22:20 -6.63 -4.30 -522.667552 2 1 +2.8315 iter: 216 04:23:26 -6.23 -4.54 -522.669101 2 1 +2.8310 iter: 217 04:24:32 -6.13 -4.65 -522.670009 2 1 +2.8341 iter: 218 04:25:38 -6.47 -4.65 -522.670049 2 1 +2.8365 iter: 219 04:26:43 -6.74 -4.63 -522.669805 2 1 +2.8322 iter: 220 04:27:49 -6.30 -4.58 -522.670863 2 1 +2.8366 iter: 221 04:28:55 -5.77 -4.59 -522.669051 2 1 +2.8239 iter: 222 04:30:01 -5.74 -4.28 -522.671229 2 1 +2.8279 iter: 223 04:31:07 -5.85 -4.43 -522.671948 2 1 +2.8447 iter: 224 04:32:13 -5.78 -4.60 -522.673743 2 1 +2.8558 iter: 225 04:33:19 -5.92 -4.43 -522.674281 2 1 +2.8520 iter: 226 04:34:25 -6.22 -4.63 -522.673549 2 1 +2.8526 iter: 227 04:35:30 -6.03 -4.55 -522.675079 1 1 +2.8530 iter: 228 04:36:36 -6.02 -4.68 -522.675550 2 1 +2.8541 iter: 229 04:37:42 -6.38 -4.64 -522.674974 2 1 +2.8570 iter: 230 04:38:47 -6.71 -4.58 -522.675227 2 1 +2.8548 iter: 231 04:39:54 -6.68 -4.44 -522.674521 2 1 +2.8599 iter: 232 04:40:59 -6.56 -4.59 -522.673712 2 1 +2.8614 iter: 233 04:42:05 -5.95 -4.54 -522.675336 2 1 +2.8651 iter: 234 04:43:11 -6.02 -4.40 -522.675648 2 1 +2.8614 iter: 235 04:44:17 -5.82 -4.56 -522.677215 2 1 +2.8631 iter: 236 04:45:23 -5.89 -4.78 -522.677573 2 1 +2.8658 iter: 237 04:46:29 -5.64 -4.75 -522.675527 2 1 +2.8670 iter: 238 04:47:34 -6.08 -4.45 -522.676441 2 1 +2.8662 iter: 239 04:48:40 -5.76 -4.61 -522.677255 2 1 +2.8670 iter: 240 04:49:46 -6.02 -4.87 -522.677404 2 1 +2.8660 iter: 241 04:50:53 -6.17 -4.58 -522.677364 2 1 +2.8676 iter: 242 04:51:59 -6.44 -4.72 -522.677724 2 1 +2.8686 iter: 243 04:53:04 -6.57 -4.72 -522.677617 2 1 +2.8692 iter: 244 04:54:10 -6.74 -4.65 -522.677365 2 1 +2.8694 iter: 245 04:55:16 -6.14 -4.58 -522.676275 2 1 +2.8753 iter: 246 04:56:23 -6.45 -4.84 -522.676606 2 1 +2.8753 iter: 247 04:57:28 -6.50 -4.88 -522.676247 2 1 +2.8768 iter: 248 04:58:34 -6.42 -4.92 -522.675730 2 1 +2.8804 iter: 249 04:59:40 -6.63 -4.87 -522.675766 2 1 +2.8821 iter: 250 05:00:46 -7.15 -5.08 -522.675798 2 1 +2.8828 iter: 251 05:01:52 -7.49 -5.09 -522.675879 2 1 +2.8839 Converged after 251 iterations. Dipole moment: (-59.484534, -49.812049, -0.357607) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.877769) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000694) 1 O ( 0.000000, 0.000000, 0.024852) 2 O ( 0.000000, 0.000000, -0.010958) 3 O ( 0.000000, 0.000000, -0.010970) 4 O ( 0.000000, 0.000000, -0.011404) 5 O ( 0.000000, 0.000000, 0.003817) 6 O ( 0.000000, 0.000000, -0.000861) 7 O ( 0.000000, 0.000000, -0.000757) 8 O ( 0.000000, 0.000000, -0.005316) 9 O ( 0.000000, 0.000000, -0.003280) 10 O ( 0.000000, 0.000000, -0.000290) 11 O ( 0.000000, 0.000000, -0.000406) 12 O ( 0.000000, 0.000000, 0.021979) 13 O ( 0.000000, 0.000000, 0.008496) 14 O ( 0.000000, 0.000000, -0.003373) 15 O ( 0.000000, 0.000000, 0.023869) 16 O ( 0.000000, 0.000000, -0.011146) 17 O ( 0.000000, 0.000000, -0.011190) 18 O ( 0.000000, 0.000000, -0.009636) 19 O ( 0.000000, 0.000000, -0.000824) 20 O ( 0.000000, 0.000000, -0.000846) 21 O ( 0.000000, 0.000000, -0.000804) 22 O ( 0.000000, 0.000000, 0.046355) 23 O ( 0.000000, 0.000000, -0.003967) 24 O ( 0.000000, 0.000000, -0.001205) 25 O ( 0.000000, 0.000000, -0.001298) 26 O ( 0.000000, 0.000000, 0.139095) 27 O ( 0.000000, 0.000000, 0.031710) 28 O ( 0.000000, 0.000000, 0.030540) 29 O ( 0.000000, 0.000000, -0.003207) 30 O ( 0.000000, 0.000000, 0.022504) 31 O ( 0.000000, 0.000000, -0.010903) 32 O ( 0.000000, 0.000000, -0.010938) 33 O ( 0.000000, 0.000000, -0.007755) 34 O ( 0.000000, 0.000000, 0.002071) 35 O ( 0.000000, 0.000000, -0.000857) 36 O ( 0.000000, 0.000000, -0.000810) 37 O ( 0.000000, 0.000000, 0.019478) 38 O ( 0.000000, 0.000000, 0.041230) 39 O ( 0.000000, 0.000000, 0.001338) 40 O ( 0.000000, 0.000000, 0.001193) 41 O ( 0.000000, 0.000000, -0.197266) 42 O ( 0.000000, 0.000000, 0.021689) 43 O ( 0.000000, 0.000000, 0.020916) 44 O ( 0.000000, 0.000000, 0.135074) 45 O ( 0.000000, 0.000000, 0.133724) 46 O ( 0.000000, 0.000000, 0.134056) 47 Ru ( 0.000000, 0.000000, -0.156662) 48 Ru ( 0.000000, 0.000000, 0.559480) 49 Ru ( 0.000000, 0.000000, -0.069436) 50 Ru ( 0.000000, 0.000000, 0.059283) 51 Ru ( 0.000000, 0.000000, 0.011553) 52 Ru ( 0.000000, 0.000000, -0.017881) 53 Ru ( 0.000000, 0.000000, -0.035491) 54 Ru ( 0.000000, 0.000000, 0.603595) 55 Ru ( 0.000000, 0.000000, -0.177742) 56 Ru ( 0.000000, 0.000000, 0.546935) 57 Ru ( 0.000000, 0.000000, -0.073760) 58 Ru ( 0.000000, 0.000000, 0.036848) 59 Ru ( 0.000000, 0.000000, -0.168638) 60 Ru ( 0.000000, 0.000000, -0.079889) 61 Ru ( 0.000000, 0.000000, -0.003889) 62 Ru ( 0.000000, 0.000000, -0.169577) 63 Ru ( 0.000000, 0.000000, 0.554724) 64 Ru ( 0.000000, 0.000000, -0.056560) 65 Ru ( 0.000000, 0.000000, 0.012335) 66 Ru ( 0.000000, 0.000000, 0.056695) 67 Ru ( 0.000000, 0.000000, -0.145051) 68 Ru ( 0.000000, 0.000000, -0.674596) 69 O ( 0.000000, 0.000000, -0.027811) 70 O ( 0.000000, 0.000000, -0.047360) 71 Ni ( 0.000000, 0.000000, 0.869871) 72 Ni ( 0.000000, 0.000000, 0.707332) 73 O ( 0.000000, 0.000000, 0.009102) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.487033 Potential: -545.444910 External: +0.000000 XC: -386.020387 Entropy (-ST): -1.616587 Local: +24.110678 -------------------------- Free energy: -523.484173 Extrapolated: -522.675879 Dipole-layer corrected work functions: 5.650749, 6.735698 eV Spin contamination: 2.641613 electrons Fermi level: -6.19322 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28950 0.24123 -6.15051 0.13160 0 341 -6.26176 0.22165 -6.14603 0.12805 0 342 -6.20966 0.18033 -6.07557 0.07856 0 343 -6.19128 0.16505 -6.07277 0.07689 1 340 -6.34243 0.27213 -6.20679 0.17796 1 341 -6.31118 0.25496 -6.13387 0.11861 1 342 -6.23987 0.20485 -6.07082 0.07574 1 343 -6.20022 0.17250 -6.03353 0.05614 No gap Forces in eV/Ang: 0 O 0.00094 -0.01092 -0.31985 1 O -0.00016 -0.01118 0.44176 2 O -0.46993 -0.00040 -0.66832 3 O 0.46917 -0.00049 -0.66858 4 O 0.00694 0.01773 -0.03494 5 O 0.01822 0.02348 0.27766 6 O -0.00704 -0.00282 -0.06185 7 O 0.00880 -0.00275 -0.05465 8 O -0.01444 -0.00270 -0.16642 9 O -0.01519 0.01917 -0.00908 10 O -0.00391 0.01719 0.02259 11 O -0.01024 0.01751 0.01586 12 O 0.01096 0.06618 0.05230 13 O -0.08866 0.00031 0.00041 14 O 0.00095 0.00925 -0.35060 15 O -0.00044 0.01139 0.43531 16 O -0.46367 -0.00320 -0.66959 17 O 0.46291 -0.00307 -0.66995 18 O 0.00521 -0.03401 -0.02834 19 O 0.02143 -0.11399 0.45192 20 O -0.04676 0.00510 -0.04971 21 O 0.04782 0.00493 -0.04178 22 O -0.01118 -0.16789 -0.02065 23 O -0.00421 -0.03576 -0.04082 24 O -0.02112 -0.01293 0.00957 25 O 0.00553 0.00256 0.01597 26 O -0.00017 -0.16792 0.02057 27 O 0.12709 -0.18016 -0.01245 28 O -0.09554 -0.14969 0.04421 29 O 0.00148 -0.00556 -0.36004 30 O -0.00069 -0.00417 0.41982 31 O -0.47245 0.00383 -0.66695 32 O 0.47164 0.00369 -0.66723 33 O 0.00839 0.00376 -0.01415 34 O 0.01975 0.05819 0.55619 35 O -0.04311 -0.00196 -0.05730 36 O 0.04517 -0.00189 -0.04912 37 O 0.00644 0.03239 0.01862 38 O -0.02083 0.00754 0.10905 39 O -0.00463 -0.01312 -0.01741 40 O -0.00719 -0.01772 -0.03486 41 O -0.02011 0.22892 0.02227 42 O -0.01127 0.10319 0.00022 43 O 0.02353 0.09687 0.05192 44 O -0.00010 0.00405 1.50778 45 O -0.00022 -0.00334 1.50775 46 O -0.00010 -0.00035 1.51898 47 Ru 0.00068 -0.00487 1.64754 48 Ru 0.00139 0.00728 -2.45672 49 Ru 0.00005 0.02634 0.31006 50 Ru -0.00942 0.01611 -0.33396 51 Ru -0.00626 0.01265 0.01851 52 Ru -0.01023 -0.00755 0.03291 53 Ru 0.00412 -0.04952 0.10913 54 Ru 0.00356 0.09183 0.18033 55 Ru 0.00058 0.00313 1.65289 56 Ru 0.00139 0.00459 -2.44668 57 Ru 0.00116 -0.02538 0.30559 58 Ru -0.00851 0.03452 -0.36055 59 Ru -0.01083 -0.11186 -0.09303 60 Ru -0.00827 0.01526 -0.06933 61 Ru -0.00047 0.00727 0.11312 62 Ru 0.00053 0.00211 1.65326 63 Ru 0.00162 -0.01100 -2.45295 64 Ru 0.00260 0.00710 0.38340 65 Ru -0.00922 -0.03750 -0.30196 66 Ru -0.00934 0.06944 -0.04202 67 Ru -0.00931 -0.01176 -0.08587 68 Ru 0.00132 0.01803 -0.01324 69 O 0.00381 -0.01984 -0.01362 70 O 0.00709 0.02480 -0.07078 71 Ni -0.01448 0.03802 -0.06787 72 Ni 0.00250 0.04105 0.09631 73 O 0.12025 0.00345 -0.01182 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200194 -0.000325 20.165116 ( 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 -0.006403 -0.004805 23.369605 ( 0.0000, 0.0000, 0.0000) 9 O 3.205855 -0.006252 22.742747 ( 0.0000, 0.0000, 0.0000) 10 O 1.253981 1.542964 21.412756 ( 0.0000, 0.0000, 0.0000) 11 O 5.153394 1.544241 21.410096 ( 0.0000, 0.0000, 0.0000) 12 O -0.001832 -0.009672 25.744150 ( 0.0000, 0.0000, 0.0000) 13 O 4.414092 1.579491 24.649291 ( 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 3.200321 3.107823 20.166293 ( 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 -0.005137 3.061003 23.336329 ( 0.0000, 0.0000, 0.0000) 23 O 3.204880 3.113582 22.721927 ( 0.0000, 0.0000, 0.0000) 24 O 1.250639 4.657411 21.416483 ( 0.0000, 0.0000, 0.0000) 25 O 5.155171 4.656787 21.412473 ( 0.0000, 0.0000, 0.0000) 26 O 0.000321 3.047918 25.811036 ( 0.0000, 0.0000, 0.0000) 27 O 4.403255 4.699273 24.707471 ( 0.0000, 0.0000, 0.0000) 28 O 1.985044 4.698452 24.674067 ( 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 3.200614 6.219577 20.168807 ( 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 -0.006033 6.235301 23.367278 ( 0.0000, 0.0000, 0.0000) 38 O 3.204307 6.217748 22.557304 ( 0.0000, 0.0000, 0.0000) 39 O 1.240746 7.781612 21.418526 ( 0.0000, 0.0000, 0.0000) 40 O 5.164227 7.781484 21.414242 ( 0.0000, 0.0000, 0.0000) 41 O 0.013872 6.282638 25.901585 ( 0.0000, 0.0000, 0.0000) 42 O 4.409307 7.740632 24.705363 ( 0.0000, 0.0000, 0.0000) 43 O 1.979795 7.743285 24.670333 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004976 0.001565 21.425983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204458 1.555522 21.467928 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190708 -0.021347 24.869440 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005217 1.591185 24.673551 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005618 3.107713 21.432634 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203482 4.634379 21.442275 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191041 3.204654 24.926991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004512 6.214486 21.445862 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203239 7.801803 21.445406 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003766 7.681172 24.751502 ( 0.0000, 0.0000, 0.0000) 69 O 3.172862 3.034295 26.598039 ( 0.0000, 0.0000, 0.0000) 70 O 3.172901 0.061136 26.559160 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196789 6.214786 24.515382 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003346 4.635038 24.645340 ( 0.0000, 0.0000, 2.8000) 73 O 1.969932 1.575003 24.632059 ( 0.0000, 0.0000, 0.0000) 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 05:04:13 -3.50 +inf -522.725418 3 1 +2.8171 iter: 2 05:05:19 -3.14 -2.92 -524.919793 3 1 +3.2714 iter: 3 05:06:25 -3.08 -1.87 -522.700027 3 1 +2.8508 iter: 4 05:07:31 -3.75 -2.89 -522.701544 3 1 +2.8472 iter: 5 05:08:37 -4.23 -3.19 -522.687489 3 1 +2.8733 iter: 6 05:09:43 -4.79 -3.48 -522.684876 2 1 +2.9106 iter: 7 05:10:49 -5.30 -3.81 -522.683635 2 1 +2.9197 iter: 8 05:11:55 -5.62 -3.90 -522.682364 2 1 +2.9258 iter: 9 05:13:01 -5.94 -3.97 -522.682690 2 1 +2.9295 iter: 10 05:14:07 -6.02 -4.03 -522.684914 2 1 +2.9160 iter: 11 05:15:13 -6.55 -3.87 -522.683570 2 1 +2.9195 iter: 12 05:16:18 -6.40 -4.10 -522.685026 2 1 +2.9217 iter: 13 05:17:24 -6.27 -4.01 -522.685031 2 1 +2.9171 iter: 14 05:18:31 -6.41 -3.93 -522.684153 2 1 +2.9246 iter: 15 05:19:37 -6.64 -4.30 -522.683646 2 1 +2.9325 iter: 16 05:20:42 -7.12 -4.61 -522.684173 2 1 +2.9315 iter: 17 05:21:48 -7.40 -4.54 -522.684079 2 1 +2.9332 Converged after 17 iterations. Dipole moment: (-59.451096, -49.918357, -0.353952) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.924288) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000920) 1 O ( 0.000000, 0.000000, 0.025286) 2 O ( 0.000000, 0.000000, -0.011463) 3 O ( 0.000000, 0.000000, -0.011476) 4 O ( 0.000000, 0.000000, -0.011391) 5 O ( 0.000000, 0.000000, 0.004117) 6 O ( 0.000000, 0.000000, -0.000876) 7 O ( 0.000000, 0.000000, -0.000770) 8 O ( 0.000000, 0.000000, -0.006040) 9 O ( 0.000000, 0.000000, -0.003501) 10 O ( 0.000000, 0.000000, -0.000481) 11 O ( 0.000000, 0.000000, -0.000606) 12 O ( 0.000000, 0.000000, 0.024453) 13 O ( 0.000000, 0.000000, 0.009195) 14 O ( 0.000000, 0.000000, -0.003642) 15 O ( 0.000000, 0.000000, 0.024308) 16 O ( 0.000000, 0.000000, -0.011762) 17 O ( 0.000000, 0.000000, -0.011808) 18 O ( 0.000000, 0.000000, -0.009583) 19 O ( 0.000000, 0.000000, -0.000718) 20 O ( 0.000000, 0.000000, -0.000871) 21 O ( 0.000000, 0.000000, -0.000827) 22 O ( 0.000000, 0.000000, 0.047101) 23 O ( 0.000000, 0.000000, -0.004081) 24 O ( 0.000000, 0.000000, -0.001231) 25 O ( 0.000000, 0.000000, -0.001328) 26 O ( 0.000000, 0.000000, 0.151470) 27 O ( 0.000000, 0.000000, 0.031672) 28 O ( 0.000000, 0.000000, 0.030576) 29 O ( 0.000000, 0.000000, -0.003519) 30 O ( 0.000000, 0.000000, 0.022916) 31 O ( 0.000000, 0.000000, -0.011486) 32 O ( 0.000000, 0.000000, -0.011521) 33 O ( 0.000000, 0.000000, -0.007792) 34 O ( 0.000000, 0.000000, 0.002370) 35 O ( 0.000000, 0.000000, -0.000870) 36 O ( 0.000000, 0.000000, -0.000821) 37 O ( 0.000000, 0.000000, 0.018869) 38 O ( 0.000000, 0.000000, 0.040907) 39 O ( 0.000000, 0.000000, 0.001298) 40 O ( 0.000000, 0.000000, 0.001143) 41 O ( 0.000000, 0.000000, -0.204714) 42 O ( 0.000000, 0.000000, 0.021729) 43 O ( 0.000000, 0.000000, 0.021008) 44 O ( 0.000000, 0.000000, 0.138506) 45 O ( 0.000000, 0.000000, 0.137168) 46 O ( 0.000000, 0.000000, 0.137656) 47 Ru ( 0.000000, 0.000000, -0.162591) 48 Ru ( 0.000000, 0.000000, 0.572109) 49 Ru ( 0.000000, 0.000000, -0.070462) 50 Ru ( 0.000000, 0.000000, 0.062691) 51 Ru ( 0.000000, 0.000000, 0.006335) 52 Ru ( 0.000000, 0.000000, -0.015372) 53 Ru ( 0.000000, 0.000000, -0.035677) 54 Ru ( 0.000000, 0.000000, 0.646943) 55 Ru ( 0.000000, 0.000000, -0.185273) 56 Ru ( 0.000000, 0.000000, 0.557604) 57 Ru ( 0.000000, 0.000000, -0.075360) 58 Ru ( 0.000000, 0.000000, 0.038392) 59 Ru ( 0.000000, 0.000000, -0.177716) 60 Ru ( 0.000000, 0.000000, -0.080612) 61 Ru ( 0.000000, 0.000000, -0.003242) 62 Ru ( 0.000000, 0.000000, -0.177902) 63 Ru ( 0.000000, 0.000000, 0.564566) 64 Ru ( 0.000000, 0.000000, -0.057003) 65 Ru ( 0.000000, 0.000000, 0.012241) 66 Ru ( 0.000000, 0.000000, 0.060035) 67 Ru ( 0.000000, 0.000000, -0.147770) 68 Ru ( 0.000000, 0.000000, -0.698639) 69 O ( 0.000000, 0.000000, -0.027375) 70 O ( 0.000000, 0.000000, -0.047088) 71 Ni ( 0.000000, 0.000000, 0.874671) 72 Ni ( 0.000000, 0.000000, 0.711737) 73 O ( 0.000000, 0.000000, 0.009795) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +386.219486 Potential: -546.023944 External: +0.000000 XC: -386.177573 Entropy (-ST): -1.612230 Local: +24.104066 -------------------------- Free energy: -523.490194 Extrapolated: -522.684079 Dipole-layer corrected work functions: 5.649576, 6.723437 eV Spin contamination: 2.713673 electrons Fermi level: -6.18651 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28350 0.24170 -6.14479 0.13240 0 341 -6.25668 0.22286 -6.13935 0.12808 0 342 -6.20365 0.18092 -6.06761 0.07782 0 343 -6.18862 0.16843 -6.06382 0.07558 1 340 -6.33617 0.27236 -6.20075 0.17851 1 341 -6.30425 0.25483 -6.12684 0.11837 1 342 -6.23581 0.20694 -6.06143 0.07419 1 343 -6.19244 0.17161 -6.02084 0.05340 No gap Forces in eV/Ang: 0 O 0.00092 -0.01072 -0.32015 1 O -0.00026 -0.01161 0.43933 2 O -0.47064 -0.00038 -0.66806 3 O 0.46990 -0.00047 -0.66833 4 O 0.00452 0.01457 -0.03107 5 O 0.01842 0.02485 0.28242 6 O -0.00663 -0.00260 -0.06314 7 O 0.00845 -0.00256 -0.05563 8 O -0.01263 0.00219 -0.13092 9 O -0.01413 0.01324 -0.01932 10 O 0.00191 0.00789 0.00983 11 O -0.01851 0.00746 0.00364 12 O 0.01122 0.07405 0.04782 13 O -0.06771 -0.00289 0.00254 14 O 0.00096 0.01078 -0.35068 15 O -0.00051 0.01156 0.43270 16 O -0.46387 -0.00324 -0.66931 17 O 0.46311 -0.00313 -0.66968 18 O 0.00360 -0.02638 -0.02260 19 O 0.02102 -0.11398 0.44490 20 O -0.04684 0.00499 -0.04975 21 O 0.04796 0.00491 -0.04160 22 O -0.01067 -0.16890 -0.02625 23 O -0.00610 -0.02358 -0.04936 24 O -0.02717 -0.01265 0.00510 25 O 0.01028 0.00079 0.01057 26 O 0.00156 -0.11656 0.06678 27 O 0.09754 -0.13858 -0.01624 28 O -0.07408 -0.11540 0.04395 29 O 0.00149 -0.00662 -0.35983 30 O -0.00079 -0.00405 0.41564 31 O -0.47271 0.00386 -0.66675 32 O 0.47192 0.00372 -0.66704 33 O 0.00622 0.00155 -0.01070 34 O 0.01971 0.05916 0.55195 35 O -0.04316 -0.00237 -0.05803 36 O 0.04523 -0.00231 -0.04942 37 O 0.00684 0.03312 0.01219 38 O -0.01552 0.00491 0.05621 39 O -0.00005 -0.00788 -0.02399 40 O -0.01265 -0.01264 -0.03932 41 O -0.02353 0.19228 0.05253 42 O -0.00827 0.08574 0.00124 43 O 0.01675 0.08492 0.04940 44 O -0.00010 0.00406 1.50930 45 O -0.00022 -0.00320 1.50896 46 O -0.00010 -0.00050 1.52129 47 Ru 0.00067 -0.00499 1.64916 48 Ru 0.00139 0.00743 -2.45724 49 Ru 0.00037 0.02793 0.30879 50 Ru -0.00939 0.01237 -0.33828 51 Ru -0.00669 0.00530 0.00498 52 Ru -0.00902 -0.01471 0.02475 53 Ru 0.00797 -0.02477 0.00764 54 Ru 0.00587 0.01361 0.10646 55 Ru 0.00057 0.00316 1.65475 56 Ru 0.00140 0.00447 -2.44637 57 Ru 0.00140 -0.02722 0.30519 58 Ru -0.00831 0.03513 -0.36309 59 Ru -0.01053 -0.06584 -0.05907 60 Ru -0.00771 0.00839 -0.03299 61 Ru 0.00584 -0.01066 0.03451 62 Ru 0.00051 0.00220 1.65490 63 Ru 0.00161 -0.01096 -2.45219 64 Ru 0.00290 0.00766 0.38038 65 Ru -0.00912 -0.03549 -0.30463 66 Ru -0.00761 0.03020 -0.02419 67 Ru -0.00808 -0.00337 -0.04987 68 Ru 0.00155 0.07306 -0.03721 69 O 0.00214 -0.01991 0.06235 70 O 0.00574 0.02686 0.02744 71 Ni -0.00712 0.00519 -0.05741 72 Ni 0.00376 0.02567 0.08436 73 O 0.08724 0.00438 -0.01225 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200526 0.000671 20.163037 ( 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 -0.007252 -0.004739 23.360541 ( 0.0000, 0.0000, 0.0000) 9 O 3.204920 -0.005299 22.741653 ( 0.0000, 0.0000, 0.0000) 10 O 1.254013 1.543623 21.413596 ( 0.0000, 0.0000, 0.0000) 11 O 5.152322 1.544884 21.410524 ( 0.0000, 0.0000, 0.0000) 12 O -0.001108 -0.004986 25.747327 ( 0.0000, 0.0000, 0.0000) 13 O 4.409364 1.579354 24.649422 ( 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 3.200581 3.105989 20.164735 ( 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 -0.005838 3.050048 23.334712 ( 0.0000, 0.0000, 0.0000) 23 O 3.204514 3.111858 22.718855 ( 0.0000, 0.0000, 0.0000) 24 O 1.248969 4.656585 21.416885 ( 0.0000, 0.0000, 0.0000) 25 O 5.155764 4.656866 21.413245 ( 0.0000, 0.0000, 0.0000) 26 O 0.000395 3.039538 25.814646 ( 0.0000, 0.0000, 0.0000) 27 O 4.410057 4.689616 24.706476 ( 0.0000, 0.0000, 0.0000) 28 O 1.979894 4.690416 24.676926 ( 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 3.201053 6.219713 20.168057 ( 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 -0.005595 6.237441 23.368171 ( 0.0000, 0.0000, 0.0000) 38 O 3.203215 6.218108 22.561787 ( 0.0000, 0.0000, 0.0000) 39 O 1.240671 7.781018 21.417071 ( 0.0000, 0.0000, 0.0000) 40 O 5.163492 7.780583 21.411758 ( 0.0000, 0.0000, 0.0000) 41 O 0.012397 6.295705 25.904521 ( 0.0000, 0.0000, 0.0000) 42 O 4.408723 7.746476 24.705428 ( 0.0000, 0.0000, 0.0000) 43 O 1.980991 7.748989 24.673582 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004549 0.002025 21.426520 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203853 1.554679 21.469664 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191165 -0.023345 24.871534 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004872 1.593301 24.681629 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004930 3.102712 21.428262 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202973 4.635032 21.439559 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191321 3.204243 24.930471 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003990 6.217066 21.444010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202694 7.801452 21.441599 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003669 7.685052 24.749462 ( 0.0000, 0.0000, 0.0000) 69 O 3.173027 3.033002 26.600893 ( 0.0000, 0.0000, 0.0000) 70 O 3.173295 0.062848 26.559396 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196210 6.215640 24.511488 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003121 4.636948 24.651009 ( 0.0000, 0.0000, 2.8000) 73 O 1.976119 1.575273 24.631270 ( 0.0000, 0.0000, 0.0000) 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 05:24:08 -2.47 +inf -522.714751 3 1 +3.1560 iter: 2 05:25:14 -3.08 -2.94 -523.425022 3 1 +2.2325 iter: 3 05:26:21 -3.35 -2.22 -522.681883 3 1 +2.8307 iter: 4 05:27:27 -4.00 -3.19 -522.694814 3 1 +2.9617 iter: 5 05:28:33 -4.34 -3.27 -522.697316 3 1 +3.0633 iter: 6 05:29:38 -4.59 -3.23 -522.694121 3 1 +3.0583 iter: 7 05:30:45 -4.93 -3.43 -522.702318 3 1 +3.0168 iter: 8 05:31:51 -5.28 -3.38 -522.695017 2 1 +3.0495 iter: 9 05:32:56 -5.11 -3.60 -522.695059 2 1 +3.0815 iter: 10 05:34:02 -5.00 -3.54 -522.699907 2 1 +3.0381 iter: 11 05:35:08 -5.26 -3.60 -522.697096 2 1 +3.0592 iter: 12 05:36:14 -5.91 -4.03 -522.696245 2 1 +3.0625 iter: 13 05:37:20 -6.28 -4.00 -522.697249 2 1 +3.0667 iter: 14 05:38:26 -6.69 -4.19 -522.697059 2 1 +3.0694 iter: 15 05:39:32 -6.74 -4.22 -522.697288 2 1 +3.0737 iter: 16 05:40:38 -6.47 -4.30 -522.699709 2 1 +3.0612 iter: 17 05:41:44 -6.47 -3.84 -522.697197 2 1 +3.0781 iter: 18 05:42:50 -6.68 -4.25 -522.697622 2 1 +3.0850 iter: 19 05:43:56 -6.64 -4.41 -522.698390 2 1 +3.0889 iter: 20 05:45:02 -6.78 -4.49 -522.698733 2 1 +3.0887 iter: 21 05:46:08 -7.19 -4.54 -522.698696 2 1 +3.0911 iter: 22 05:47:14 -7.23 -4.68 -522.698958 2 1 +3.0955 iter: 23 05:48:20 -7.13 -4.76 -522.698880 2 1 +3.1003 iter: 24 05:49:26 -7.24 -4.70 -522.699132 2 1 +3.1023 iter: 25 05:50:32 -7.36 -4.90 -522.699238 2 1 +3.1047 iter: 26 05:51:38 -7.22 -4.84 -522.699614 2 1 +3.1072 iter: 27 05:52:44 -7.23 -5.01 -522.699546 1 1 +3.1112 iter: 28 05:53:50 -7.40 -4.77 -522.699825 2 1 +3.1122 iter: 29 05:54:55 -7.56 -4.98 -522.699924 2 1 +3.1134 Converged after 29 iterations. Dipole moment: (-59.307646, -50.473967, -0.349354) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.106975) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001307) 1 O ( 0.000000, 0.000000, 0.025396) 2 O ( 0.000000, 0.000000, -0.012091) 3 O ( 0.000000, 0.000000, -0.012104) 4 O ( 0.000000, 0.000000, -0.011737) 5 O ( 0.000000, 0.000000, 0.004459) 6 O ( 0.000000, 0.000000, -0.000863) 7 O ( 0.000000, 0.000000, -0.000758) 8 O ( 0.000000, 0.000000, -0.007337) 9 O ( 0.000000, 0.000000, -0.003582) 10 O ( 0.000000, 0.000000, -0.000834) 11 O ( 0.000000, 0.000000, -0.000949) 12 O ( 0.000000, 0.000000, 0.031113) 13 O ( 0.000000, 0.000000, 0.010244) 14 O ( 0.000000, 0.000000, -0.003997) 15 O ( 0.000000, 0.000000, 0.024431) 16 O ( 0.000000, 0.000000, -0.012480) 17 O ( 0.000000, 0.000000, -0.012526) 18 O ( 0.000000, 0.000000, -0.009856) 19 O ( 0.000000, 0.000000, -0.000711) 20 O ( 0.000000, 0.000000, -0.000924) 21 O ( 0.000000, 0.000000, -0.000879) 22 O ( 0.000000, 0.000000, 0.052473) 23 O ( 0.000000, 0.000000, -0.004001) 24 O ( 0.000000, 0.000000, -0.000932) 25 O ( 0.000000, 0.000000, -0.001026) 26 O ( 0.000000, 0.000000, 0.171527) 27 O ( 0.000000, 0.000000, 0.034942) 28 O ( 0.000000, 0.000000, 0.034157) 29 O ( 0.000000, 0.000000, -0.003941) 30 O ( 0.000000, 0.000000, 0.022898) 31 O ( 0.000000, 0.000000, -0.012227) 32 O ( 0.000000, 0.000000, -0.012263) 33 O ( 0.000000, 0.000000, -0.008076) 34 O ( 0.000000, 0.000000, 0.002728) 35 O ( 0.000000, 0.000000, -0.000898) 36 O ( 0.000000, 0.000000, -0.000847) 37 O ( 0.000000, 0.000000, 0.023146) 38 O ( 0.000000, 0.000000, 0.042274) 39 O ( 0.000000, 0.000000, 0.001246) 40 O ( 0.000000, 0.000000, 0.001051) 41 O ( 0.000000, 0.000000, -0.207893) 42 O ( 0.000000, 0.000000, 0.023635) 43 O ( 0.000000, 0.000000, 0.023188) 44 O ( 0.000000, 0.000000, 0.139925) 45 O ( 0.000000, 0.000000, 0.138667) 46 O ( 0.000000, 0.000000, 0.139296) 47 Ru ( 0.000000, 0.000000, -0.171326) 48 Ru ( 0.000000, 0.000000, 0.580403) 49 Ru ( 0.000000, 0.000000, -0.072293) 50 Ru ( 0.000000, 0.000000, 0.067104) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.009838) 53 Ru ( 0.000000, 0.000000, -0.036497) 54 Ru ( 0.000000, 0.000000, 0.714871) 55 Ru ( 0.000000, 0.000000, -0.195314) 56 Ru ( 0.000000, 0.000000, 0.564965) 57 Ru ( 0.000000, 0.000000, -0.078488) 58 Ru ( 0.000000, 0.000000, 0.041564) 59 Ru ( 0.000000, 0.000000, -0.187956) 60 Ru ( 0.000000, 0.000000, -0.084492) 61 Ru ( 0.000000, 0.000000, -0.004770) 62 Ru ( 0.000000, 0.000000, -0.189779) 63 Ru ( 0.000000, 0.000000, 0.571232) 64 Ru ( 0.000000, 0.000000, -0.057448) 65 Ru ( 0.000000, 0.000000, 0.011075) 66 Ru ( 0.000000, 0.000000, 0.069698) 67 Ru ( 0.000000, 0.000000, -0.152957) 68 Ru ( 0.000000, 0.000000, -0.728786) 69 O ( 0.000000, 0.000000, -0.028751) 70 O ( 0.000000, 0.000000, -0.047892) 71 Ni ( 0.000000, 0.000000, 0.926068) 72 Ni ( 0.000000, 0.000000, 0.772389) 73 O ( 0.000000, 0.000000, 0.010787) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +387.934167 Potential: -547.431925 External: +0.000000 XC: -386.498102 Entropy (-ST): -1.605725 Local: +24.098798 -------------------------- Free energy: -523.502787 Extrapolated: -522.699924 Dipole-layer corrected work functions: 5.650246, 6.710157 eV Spin contamination: 2.821918 electrons Fermi level: -6.18020 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27771 0.24205 -6.13870 0.13257 0 341 -6.25678 0.22754 -6.12995 0.12565 0 342 -6.20458 0.18688 -6.05676 0.07514 0 343 -6.19077 0.17546 -6.05504 0.07414 1 340 -6.33038 0.27261 -6.19418 0.17830 1 341 -6.29829 0.25503 -6.11878 0.11704 1 342 -6.24410 0.21818 -6.05272 0.07281 1 343 -6.18425 0.17004 -5.99816 0.04646 No gap Forces in eV/Ang: 0 O 0.00084 -0.01007 -0.31858 1 O -0.00059 -0.01256 0.43802 2 O -0.47014 -0.00033 -0.66836 3 O 0.46944 -0.00039 -0.66865 4 O -0.00524 -0.00075 -0.00214 5 O 0.01881 0.02845 0.28872 6 O -0.00501 -0.00220 -0.06694 7 O 0.00692 -0.00220 -0.05888 8 O 0.01923 0.01596 0.03027 9 O -0.00707 -0.00105 -0.03173 10 O 0.01409 -0.01696 -0.02458 11 O -0.03416 -0.02054 -0.02540 12 O 0.00702 0.07081 0.02799 13 O 0.03250 -0.00508 0.00410 14 O 0.00100 0.01376 -0.35239 15 O -0.00076 0.01228 0.43050 16 O -0.46319 -0.00339 -0.66967 17 O 0.46248 -0.00332 -0.67006 18 O -0.00311 0.00062 0.01650 19 O 0.01939 -0.10857 0.42285 20 O -0.04646 0.00437 -0.04929 21 O 0.04765 0.00453 -0.04064 22 O -0.00268 -0.16921 -0.02069 23 O -0.01016 0.01013 -0.05215 24 O -0.02959 -0.01057 -0.00216 25 O 0.01149 -0.00631 -0.00246 26 O 0.00616 -0.00467 0.14786 27 O 0.01456 0.00427 -0.01316 28 O -0.02214 -0.01254 0.02203 29 O 0.00149 -0.00842 -0.35978 30 O -0.00117 -0.00433 0.41161 31 O -0.47239 0.00395 -0.66736 32 O 0.47167 0.00382 -0.66769 33 O -0.00195 -0.00484 0.00138 34 O 0.01908 0.05602 0.53891 35 O -0.04215 -0.00300 -0.05936 36 O 0.04416 -0.00303 -0.05002 37 O 0.00759 0.05572 -0.00317 38 O 0.00498 -0.00267 -0.06815 39 O 0.00538 0.00170 -0.03110 40 O -0.01766 -0.00221 -0.03308 41 O 0.00806 0.14117 0.04449 42 O 0.02657 0.01998 -0.01181 43 O -0.01786 0.03959 0.01668 44 O -0.00007 0.00366 1.50794 45 O -0.00021 -0.00247 1.50690 46 O -0.00012 -0.00077 1.51949 47 Ru 0.00062 -0.00490 1.64613 48 Ru 0.00140 0.00818 -2.45926 49 Ru 0.00193 0.03362 0.30078 50 Ru -0.00925 -0.00099 -0.35132 51 Ru -0.00904 -0.01272 -0.02920 52 Ru -0.00723 -0.01337 -0.00143 53 Ru 0.01270 0.05346 -0.01420 54 Ru 0.00637 -0.03639 -0.04753 55 Ru 0.00050 0.00274 1.65262 56 Ru 0.00142 0.00292 -2.44607 57 Ru 0.00246 -0.03487 0.30239 58 Ru -0.00758 0.03876 -0.37038 59 Ru -0.01014 0.00631 0.02666 60 Ru -0.00615 -0.01899 0.03703 61 Ru 0.01881 -0.10920 0.03014 62 Ru 0.00046 0.00255 1.65278 63 Ru 0.00155 -0.00992 -2.45149 64 Ru 0.00451 0.01016 0.36819 65 Ru -0.00892 -0.02828 -0.31199 66 Ru -0.00472 -0.03222 0.01258 67 Ru -0.00544 0.01241 0.02006 68 Ru 0.00399 0.09300 -0.03297 69 O 0.00421 -0.00388 0.07142 70 O 0.00250 0.02557 0.08320 71 Ni 0.00903 -0.05493 -0.03654 72 Ni 0.00619 -0.03515 0.06697 73 O -0.04631 0.01709 -0.01408 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200599 0.001165 20.161951 ( 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 -0.007289 -0.004419 23.356474 ( 0.0000, 0.0000, 0.0000) 9 O 3.204313 -0.004812 22.740550 ( 0.0000, 0.0000, 0.0000) 10 O 1.254273 1.543668 21.413600 ( 0.0000, 0.0000, 0.0000) 11 O 5.151165 1.544854 21.410307 ( 0.0000, 0.0000, 0.0000) 12 O -0.000613 -0.001318 25.749479 ( 0.0000, 0.0000, 0.0000) 13 O 4.407563 1.579207 24.649554 ( 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 3.200656 3.105051 20.164268 ( 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 -0.006239 3.041271 23.333544 ( 0.0000, 0.0000, 0.0000) 23 O 3.204143 3.111134 22.716359 ( 0.0000, 0.0000, 0.0000) 24 O 1.247598 4.655965 21.417070 ( 0.0000, 0.0000, 0.0000) 25 O 5.156252 4.656790 21.413611 ( 0.0000, 0.0000, 0.0000) 26 O 0.000543 3.034977 25.819073 ( 0.0000, 0.0000, 0.0000) 27 O 4.413888 4.684686 24.705750 ( 0.0000, 0.0000, 0.0000) 28 O 1.976774 4.685988 24.678771 ( 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 3.201243 6.219697 20.167694 ( 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 -0.005230 6.239612 23.368590 ( 0.0000, 0.0000, 0.0000) 38 O 3.202745 6.218249 22.562978 ( 0.0000, 0.0000, 0.0000) 39 O 1.240710 7.780724 21.415778 ( 0.0000, 0.0000, 0.0000) 40 O 5.162814 7.780061 21.409906 ( 0.0000, 0.0000, 0.0000) 41 O 0.011867 6.305218 25.906635 ( 0.0000, 0.0000, 0.0000) 42 O 4.408955 7.749862 24.705212 ( 0.0000, 0.0000, 0.0000) 43 O 1.981260 7.752665 24.675524 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004159 0.002045 21.426288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203402 1.554049 21.470542 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191618 -0.023415 24.873013 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004591 1.594168 24.685148 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004385 3.100062 21.426422 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202595 4.635015 21.438720 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191793 3.201956 24.933358 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003627 6.217958 21.443231 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202309 7.801472 21.439885 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003542 7.688430 24.747973 ( 0.0000, 0.0000, 0.0000) 69 O 3.173206 3.032294 26.603179 ( 0.0000, 0.0000, 0.0000) 70 O 3.173548 0.064189 26.560480 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196057 6.215182 24.508769 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002895 4.637278 24.655223 ( 0.0000, 0.0000, 2.8000) 73 O 1.978439 1.575745 24.630602 ( 0.0000, 0.0000, 0.0000) 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 05:57:16 -2.91 +inf -522.712872 3 1 +3.1595 iter: 2 05:58:23 -3.63 -3.14 -522.804490 3 1 +3.4380 iter: 3 05:59:29 -3.86 -2.55 -522.782173 2 1 +3.0390 iter: 4 06:00:35 -4.24 -2.78 -522.707292 3 1 +3.1133 iter: 5 06:01:41 -4.95 -3.39 -522.705109 3 1 +3.1661 iter: 6 06:02:47 -5.25 -3.70 -522.703340 2 1 +3.1909 iter: 7 06:03:53 -5.44 -3.60 -522.706035 2 1 +3.1743 iter: 8 06:04:59 -5.56 -3.86 -522.706687 2 1 +3.1650 iter: 9 06:06:05 -5.74 -3.79 -522.703917 2 1 +3.1908 iter: 10 06:07:11 -5.68 -3.74 -522.704929 2 1 +3.1857 iter: 11 06:08:16 -5.95 -4.23 -522.706002 2 1 +3.1867 iter: 12 06:09:23 -6.32 -4.06 -522.705291 2 1 +3.1847 iter: 13 06:10:29 -6.94 -4.39 -522.705160 2 1 +3.1876 iter: 14 06:11:35 -6.94 -4.33 -522.706217 2 1 +3.1794 iter: 15 06:12:40 -7.04 -4.20 -522.705425 2 1 +3.1855 iter: 16 06:13:46 -6.97 -4.48 -522.705546 2 1 +3.1913 iter: 17 06:14:53 -6.83 -4.56 -522.706050 2 1 +3.1936 iter: 18 06:15:59 -7.05 -4.89 -522.706311 2 1 +3.1927 iter: 19 06:17:04 -7.37 -4.63 -522.706037 2 1 +3.1957 iter: 20 06:18:10 -7.64 -4.96 -522.706244 2 1 +3.1969 Converged after 20 iterations. Dipole moment: (-59.278732, -50.951659, -0.347911) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.187519) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001451) 1 O ( 0.000000, 0.000000, 0.025417) 2 O ( 0.000000, 0.000000, -0.012338) 3 O ( 0.000000, 0.000000, -0.012351) 4 O ( 0.000000, 0.000000, -0.012045) 5 O ( 0.000000, 0.000000, 0.004495) 6 O ( 0.000000, 0.000000, -0.000858) 7 O ( 0.000000, 0.000000, -0.000757) 8 O ( 0.000000, 0.000000, -0.007529) 9 O ( 0.000000, 0.000000, -0.003492) 10 O ( 0.000000, 0.000000, -0.000970) 11 O ( 0.000000, 0.000000, -0.001073) 12 O ( 0.000000, 0.000000, 0.033582) 13 O ( 0.000000, 0.000000, 0.010327) 14 O ( 0.000000, 0.000000, -0.004067) 15 O ( 0.000000, 0.000000, 0.024465) 16 O ( 0.000000, 0.000000, -0.012767) 17 O ( 0.000000, 0.000000, -0.012812) 18 O ( 0.000000, 0.000000, -0.010107) 19 O ( 0.000000, 0.000000, -0.000703) 20 O ( 0.000000, 0.000000, -0.000938) 21 O ( 0.000000, 0.000000, -0.000894) 22 O ( 0.000000, 0.000000, 0.055025) 23 O ( 0.000000, 0.000000, -0.003941) 24 O ( 0.000000, 0.000000, -0.000790) 25 O ( 0.000000, 0.000000, -0.000880) 26 O ( 0.000000, 0.000000, 0.178736) 27 O ( 0.000000, 0.000000, 0.036971) 28 O ( 0.000000, 0.000000, 0.036310) 29 O ( 0.000000, 0.000000, -0.004087) 30 O ( 0.000000, 0.000000, 0.022878) 31 O ( 0.000000, 0.000000, -0.012533) 32 O ( 0.000000, 0.000000, -0.012568) 33 O ( 0.000000, 0.000000, -0.008223) 34 O ( 0.000000, 0.000000, 0.002812) 35 O ( 0.000000, 0.000000, -0.000902) 36 O ( 0.000000, 0.000000, -0.000851) 37 O ( 0.000000, 0.000000, 0.025442) 38 O ( 0.000000, 0.000000, 0.042591) 39 O ( 0.000000, 0.000000, 0.001202) 40 O ( 0.000000, 0.000000, 0.000997) 41 O ( 0.000000, 0.000000, -0.207563) 42 O ( 0.000000, 0.000000, 0.024784) 43 O ( 0.000000, 0.000000, 0.024421) 44 O ( 0.000000, 0.000000, 0.140102) 45 O ( 0.000000, 0.000000, 0.138870) 46 O ( 0.000000, 0.000000, 0.139598) 47 Ru ( 0.000000, 0.000000, -0.174880) 48 Ru ( 0.000000, 0.000000, 0.582262) 49 Ru ( 0.000000, 0.000000, -0.073097) 50 Ru ( 0.000000, 0.000000, 0.068927) 51 Ru ( 0.000000, 0.000000, -0.002346) 52 Ru ( 0.000000, 0.000000, -0.006569) 53 Ru ( 0.000000, 0.000000, -0.037591) 54 Ru ( 0.000000, 0.000000, 0.734404) 55 Ru ( 0.000000, 0.000000, -0.199133) 56 Ru ( 0.000000, 0.000000, 0.566803) 57 Ru ( 0.000000, 0.000000, -0.079817) 58 Ru ( 0.000000, 0.000000, 0.042950) 59 Ru ( 0.000000, 0.000000, -0.191530) 60 Ru ( 0.000000, 0.000000, -0.088361) 61 Ru ( 0.000000, 0.000000, -0.006915) 62 Ru ( 0.000000, 0.000000, -0.194821) 63 Ru ( 0.000000, 0.000000, 0.573050) 64 Ru ( 0.000000, 0.000000, -0.057532) 65 Ru ( 0.000000, 0.000000, 0.010394) 66 Ru ( 0.000000, 0.000000, 0.075341) 67 Ru ( 0.000000, 0.000000, -0.155933) 68 Ru ( 0.000000, 0.000000, -0.737756) 69 O ( 0.000000, 0.000000, -0.030135) 70 O ( 0.000000, 0.000000, -0.048695) 71 Ni ( 0.000000, 0.000000, 0.951241) 72 Ni ( 0.000000, 0.000000, 0.806408) 73 O ( 0.000000, 0.000000, 0.010889) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.787718 Potential: -548.147999 External: +0.000000 XC: -386.643477 Entropy (-ST): -1.602116 Local: +24.098572 -------------------------- Free energy: -523.507302 Extrapolated: -522.706244 Dipole-layer corrected work functions: 5.650474, 6.706006 eV Spin contamination: 2.867142 electrons Fermi level: -6.17824 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27556 0.24192 -6.13704 0.13281 0 341 -6.25848 0.23016 -6.12581 0.12395 0 342 -6.20750 0.19087 -6.05263 0.07388 0 343 -6.19240 0.17845 -6.05227 0.07368 1 340 -6.32879 0.27280 -6.19200 0.17811 1 341 -6.29617 0.25494 -6.11593 0.11636 1 342 -6.25124 0.22494 -6.05011 0.07245 1 343 -6.18150 0.16939 -5.98958 0.04388 No gap Forces in eV/Ang: 0 O 0.00075 -0.00937 -0.31738 1 O -0.00073 -0.01293 0.43635 2 O -0.46985 -0.00035 -0.66871 3 O 0.46919 -0.00040 -0.66901 4 O -0.00991 -0.01162 0.01078 5 O 0.01822 0.02900 0.28595 6 O -0.00430 -0.00201 -0.06866 7 O 0.00626 -0.00191 -0.06060 8 O 0.03328 0.02224 0.11190 9 O -0.00182 -0.00615 -0.02279 10 O 0.01596 -0.02951 -0.03656 11 O -0.03568 -0.03555 -0.03204 12 O 0.00153 0.04980 0.01115 13 O 0.07303 -0.00189 0.00157 14 O 0.00099 0.01431 -0.35384 15 O -0.00089 0.01274 0.42836 16 O -0.46274 -0.00337 -0.66993 17 O 0.46206 -0.00333 -0.67033 18 O -0.00587 0.01474 0.03307 19 O 0.01810 -0.10373 0.41109 20 O -0.04603 0.00410 -0.04885 21 O 0.04733 0.00424 -0.04022 22 O 0.00352 -0.07492 -0.00650 23 O -0.00879 0.01826 -0.03846 24 O -0.02416 -0.01117 -0.00456 25 O 0.00772 -0.01310 -0.00813 26 O 0.00725 0.01379 0.19435 27 O -0.03204 0.03060 0.00598 28 O 0.01888 0.01197 0.01941 29 O 0.00137 -0.00920 -0.36010 30 O -0.00137 -0.00471 0.40871 31 O -0.47219 0.00394 -0.66788 32 O 0.47156 0.00382 -0.66823 33 O -0.00599 -0.00930 0.00292 34 O 0.01809 0.05113 0.53145 35 O -0.04177 -0.00343 -0.05941 36 O 0.04383 -0.00347 -0.05014 37 O 0.00805 0.06390 -0.00920 38 O 0.00943 -0.00267 -0.10949 39 O -0.00077 0.00535 -0.02771 40 O -0.01127 0.00341 -0.01817 41 O -0.00199 0.12359 0.04596 42 O 0.03060 -0.00205 -0.01694 43 O -0.01497 0.02602 -0.00784 44 O -0.00006 0.00339 1.50853 45 O -0.00020 -0.00214 1.50715 46 O -0.00013 -0.00085 1.51953 47 Ru 0.00057 -0.00481 1.64483 48 Ru 0.00136 0.00849 -2.46079 49 Ru 0.00270 0.03554 0.29499 50 Ru -0.00891 -0.00693 -0.35910 51 Ru -0.00863 -0.01625 -0.04752 52 Ru -0.00776 -0.00829 -0.02217 53 Ru 0.00889 0.06793 -0.01265 54 Ru 0.00650 -0.04119 -0.10255 55 Ru 0.00046 0.00241 1.65198 56 Ru 0.00140 0.00224 -2.44647 57 Ru 0.00298 -0.03819 0.30161 58 Ru -0.00717 0.04118 -0.37242 59 Ru -0.00931 0.03223 0.06255 60 Ru -0.00584 -0.02762 0.04957 61 Ru 0.01553 -0.09817 0.00325 62 Ru 0.00041 0.00281 1.65196 63 Ru 0.00146 -0.00938 -2.45208 64 Ru 0.00560 0.01223 0.36402 65 Ru -0.00872 -0.02495 -0.31558 66 Ru -0.00358 -0.04770 0.02702 67 Ru -0.00395 0.01617 0.04346 68 Ru 0.00762 0.09678 -0.01598 69 O 0.00611 -0.00147 0.09081 70 O 0.00013 0.02693 0.09205 71 Ni 0.01261 -0.07290 -0.01882 72 Ni 0.00725 -0.06467 0.06076 73 O -0.09157 0.01707 -0.00936 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200484 0.001474 20.160931 ( 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 -0.006627 -0.003615 23.354092 ( 0.0000, 0.0000, 0.0000) 9 O 3.203592 -0.004345 22.738966 ( 0.0000, 0.0000, 0.0000) 10 O 1.254848 1.543144 21.412928 ( 0.0000, 0.0000, 0.0000) 11 O 5.149183 1.544116 21.409495 ( 0.0000, 0.0000, 0.0000) 12 O -0.000044 0.003728 25.752135 ( 0.0000, 0.0000, 0.0000) 13 O 4.406934 1.579046 24.649704 ( 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 3.200627 3.104266 20.164408 ( 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 -0.006604 3.030262 23.332190 ( 0.0000, 0.0000, 0.0000) 23 O 3.203565 3.110586 22.712859 ( 0.0000, 0.0000, 0.0000) 24 O 1.245610 4.655016 21.417217 ( 0.0000, 0.0000, 0.0000) 25 O 5.156911 4.656416 21.413889 ( 0.0000, 0.0000, 0.0000) 26 O 0.000849 3.029595 25.827959 ( 0.0000, 0.0000, 0.0000) 27 O 4.417682 4.679294 24.705182 ( 0.0000, 0.0000, 0.0000) 28 O 1.973599 4.680896 24.681305 ( 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 3.201342 6.219486 20.167303 ( 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 -0.004648 6.243420 23.368915 ( 0.0000, 0.0000, 0.0000) 38 O 3.202354 6.218387 22.562422 ( 0.0000, 0.0000, 0.0000) 39 O 1.240659 7.780466 21.413806 ( 0.0000, 0.0000, 0.0000) 40 O 5.161892 7.779514 21.407524 ( 0.0000, 0.0000, 0.0000) 41 O 0.011128 6.318897 25.909809 ( 0.0000, 0.0000, 0.0000) 42 O 4.409796 7.753797 24.704599 ( 0.0000, 0.0000, 0.0000) 43 O 1.981385 7.757489 24.677511 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003546 0.001795 21.425086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202711 1.553237 21.471067 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192261 -0.022318 24.875218 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004152 1.594928 24.687517 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003573 3.097399 21.425433 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202038 4.634470 21.438478 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192567 3.197677 24.937137 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003127 6.218289 21.442794 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201783 7.801763 21.438585 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003224 7.693887 24.746207 ( 0.0000, 0.0000, 0.0000) 69 O 3.173556 3.031440 26.607225 ( 0.0000, 0.0000, 0.0000) 70 O 3.173841 0.066273 26.562875 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196084 6.213383 24.505266 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002493 4.636357 24.661376 ( 0.0000, 0.0000, 2.8000) 73 O 1.979395 1.576609 24.629679 ( 0.0000, 0.0000, 0.0000) 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 06:20:31 -2.69 +inf -522.745653 3 1 +3.3874 iter: 2 06:21:37 -2.79 -2.76 -525.917743 4 1 +1.9319 iter: 3 06:22:43 -2.75 -1.88 -522.690234 3 1 +3.0736 iter: 4 06:23:49 -3.35 -2.68 -522.709531 3 1 +3.1386 iter: 5 06:24:55 -3.89 -3.17 -522.707405 3 1 +3.2449 iter: 6 06:26:01 -4.21 -3.53 -522.709368 2 1 +3.2838 iter: 7 06:27:07 -4.72 -3.43 -522.714545 2 1 +3.2574 iter: 8 06:28:13 -5.21 -3.61 -522.715036 2 1 +3.2368 iter: 9 06:29:19 -5.53 -3.58 -522.711127 2 1 +3.2684 iter: 10 06:30:25 -5.47 -3.77 -522.712485 2 1 +3.2686 iter: 11 06:31:31 -5.37 -4.05 -522.712692 2 1 +3.2605 iter: 12 06:32:37 -5.73 -4.01 -522.712094 2 1 +3.2784 iter: 13 06:33:43 -6.26 -3.94 -522.712111 2 1 +3.2772 iter: 14 06:34:49 -6.57 -4.20 -522.713552 2 1 +3.2687 iter: 15 06:35:55 -6.87 -4.14 -522.712364 2 1 +3.2744 iter: 16 06:37:01 -7.15 -4.32 -522.712471 2 1 +3.2775 iter: 17 06:38:07 -7.16 -4.32 -522.712849 2 1 +3.2760 iter: 18 06:39:13 -7.26 -4.51 -522.712666 2 1 +3.2812 iter: 19 06:40:18 -7.27 -4.36 -522.712824 2 1 +3.2819 iter: 20 06:41:24 -7.16 -4.56 -522.713544 2 1 +3.2814 iter: 21 06:42:30 -7.27 -4.53 -522.713250 2 1 +3.2831 iter: 22 06:43:36 -7.28 -4.72 -522.713199 2 1 +3.2872 iter: 23 06:44:43 -7.34 -4.75 -522.713542 2 1 +3.2870 iter: 24 06:45:49 -7.75 -4.69 -522.713448 2 1 +3.2891 Converged after 24 iterations. Dipole moment: (-59.297930, -51.649935, -0.348154) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.279304) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001498) 1 O ( 0.000000, 0.000000, 0.025421) 2 O ( 0.000000, 0.000000, -0.012350) 3 O ( 0.000000, 0.000000, -0.012362) 4 O ( 0.000000, 0.000000, -0.012496) 5 O ( 0.000000, 0.000000, 0.004369) 6 O ( 0.000000, 0.000000, -0.000826) 7 O ( 0.000000, 0.000000, -0.000736) 8 O ( 0.000000, 0.000000, -0.007442) 9 O ( 0.000000, 0.000000, -0.003431) 10 O ( 0.000000, 0.000000, -0.001077) 11 O ( 0.000000, 0.000000, -0.001157) 12 O ( 0.000000, 0.000000, 0.035818) 13 O ( 0.000000, 0.000000, 0.009850) 14 O ( 0.000000, 0.000000, -0.003943) 15 O ( 0.000000, 0.000000, 0.024483) 16 O ( 0.000000, 0.000000, -0.012804) 17 O ( 0.000000, 0.000000, -0.012845) 18 O ( 0.000000, 0.000000, -0.010454) 19 O ( 0.000000, 0.000000, -0.000699) 20 O ( 0.000000, 0.000000, -0.000929) 21 O ( 0.000000, 0.000000, -0.000890) 22 O ( 0.000000, 0.000000, 0.058063) 23 O ( 0.000000, 0.000000, -0.004017) 24 O ( 0.000000, 0.000000, -0.000565) 25 O ( 0.000000, 0.000000, -0.000642) 26 O ( 0.000000, 0.000000, 0.184639) 27 O ( 0.000000, 0.000000, 0.039608) 28 O ( 0.000000, 0.000000, 0.039122) 29 O ( 0.000000, 0.000000, -0.004076) 30 O ( 0.000000, 0.000000, 0.022850) 31 O ( 0.000000, 0.000000, -0.012604) 32 O ( 0.000000, 0.000000, -0.012635) 33 O ( 0.000000, 0.000000, -0.008332) 34 O ( 0.000000, 0.000000, 0.002770) 35 O ( 0.000000, 0.000000, -0.000879) 36 O ( 0.000000, 0.000000, -0.000830) 37 O ( 0.000000, 0.000000, 0.028474) 38 O ( 0.000000, 0.000000, 0.042662) 39 O ( 0.000000, 0.000000, 0.001121) 40 O ( 0.000000, 0.000000, 0.000918) 41 O ( 0.000000, 0.000000, -0.204867) 42 O ( 0.000000, 0.000000, 0.026189) 43 O ( 0.000000, 0.000000, 0.025898) 44 O ( 0.000000, 0.000000, 0.139701) 45 O ( 0.000000, 0.000000, 0.138471) 46 O ( 0.000000, 0.000000, 0.139320) 47 Ru ( 0.000000, 0.000000, -0.175325) 48 Ru ( 0.000000, 0.000000, 0.581066) 49 Ru ( 0.000000, 0.000000, -0.073068) 50 Ru ( 0.000000, 0.000000, 0.069700) 51 Ru ( 0.000000, 0.000000, -0.004131) 52 Ru ( 0.000000, 0.000000, -0.003412) 53 Ru ( 0.000000, 0.000000, -0.038550) 54 Ru ( 0.000000, 0.000000, 0.740879) 55 Ru ( 0.000000, 0.000000, -0.199331) 56 Ru ( 0.000000, 0.000000, 0.565817) 57 Ru ( 0.000000, 0.000000, -0.080231) 58 Ru ( 0.000000, 0.000000, 0.043867) 59 Ru ( 0.000000, 0.000000, -0.190884) 60 Ru ( 0.000000, 0.000000, -0.094528) 61 Ru ( 0.000000, 0.000000, -0.010326) 62 Ru ( 0.000000, 0.000000, -0.196527) 63 Ru ( 0.000000, 0.000000, 0.572405) 64 Ru ( 0.000000, 0.000000, -0.057129) 65 Ru ( 0.000000, 0.000000, 0.009580) 66 Ru ( 0.000000, 0.000000, 0.082596) 67 Ru ( 0.000000, 0.000000, -0.159454) 68 Ru ( 0.000000, 0.000000, -0.738106) 69 O ( 0.000000, 0.000000, -0.032069) 70 O ( 0.000000, 0.000000, -0.049115) 71 Ni ( 0.000000, 0.000000, 0.981591) 72 Ni ( 0.000000, 0.000000, 0.846211) 73 O ( 0.000000, 0.000000, 0.010480) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.397636 Potential: -548.677606 External: +0.000000 XC: -386.736375 Entropy (-ST): -1.598761 Local: +24.102278 -------------------------- Free energy: -523.512828 Extrapolated: -522.713448 Dipole-layer corrected work functions: 5.650714, 6.706982 eV Spin contamination: 2.885295 electrons Fermi level: -6.17885 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27554 0.24150 -6.13738 0.13260 0 341 -6.26354 0.23331 -6.12364 0.12179 0 342 -6.21483 0.19634 -6.05272 0.07358 0 343 -6.19558 0.18058 -6.05065 0.07240 1 340 -6.32966 0.27293 -6.19165 0.17732 1 341 -6.29684 0.25498 -6.11522 0.11536 1 342 -6.26272 0.23273 -6.05056 0.07235 1 343 -6.18199 0.16928 -5.98496 0.04192 No gap Forces in eV/Ang: 0 O 0.00070 -0.00876 -0.31608 1 O -0.00078 -0.01309 0.43609 2 O -0.46959 -0.00040 -0.66892 3 O 0.46900 -0.00045 -0.66921 4 O -0.01330 -0.02071 0.02281 5 O 0.01668 0.02901 0.27745 6 O -0.00423 -0.00157 -0.06970 7 O 0.00609 -0.00136 -0.06186 8 O 0.03153 0.01659 0.15452 9 O 0.00433 -0.01031 -0.00059 10 O 0.01068 -0.03778 -0.04942 11 O -0.02667 -0.04709 -0.03896 12 O -0.00404 0.00615 -0.03560 13 O 0.09259 -0.00210 -0.00028 14 O 0.00092 0.01357 -0.35432 15 O -0.00099 0.01331 0.42763 16 O -0.46226 -0.00326 -0.66999 17 O 0.46165 -0.00326 -0.67039 18 O -0.00757 0.02445 0.03365 19 O 0.01611 -0.09909 0.40426 20 O -0.04578 0.00345 -0.04848 21 O 0.04708 0.00372 -0.03992 22 O -0.00912 0.01762 0.00693 23 O -0.00510 0.02282 -0.00065 24 O -0.00767 -0.00641 0.00129 25 O 0.00033 -0.01748 -0.00462 26 O 0.00502 0.00010 0.16010 27 O -0.09375 0.05316 0.01751 28 O 0.07251 0.02156 0.02319 29 O 0.00124 -0.00960 -0.35976 30 O -0.00155 -0.00535 0.40698 31 O -0.47202 0.00387 -0.66826 32 O 0.47149 0.00376 -0.66863 33 O -0.01078 -0.01499 0.00593 34 O 0.01705 0.04206 0.52441 35 O -0.04143 -0.00389 -0.05979 36 O 0.04330 -0.00411 -0.05068 37 O 0.00723 0.04529 -0.00361 38 O 0.00600 -0.00670 -0.10741 39 O -0.01441 0.00537 -0.01712 40 O 0.00332 0.00852 0.00776 41 O -0.01959 0.08678 0.03004 42 O 0.00878 -0.02118 -0.01759 43 O 0.00819 0.00550 -0.03500 44 O -0.00005 0.00330 1.50940 45 O -0.00019 -0.00201 1.50776 46 O -0.00011 -0.00093 1.51993 47 Ru 0.00049 -0.00467 1.64494 48 Ru 0.00128 0.00878 -2.46105 49 Ru 0.00302 0.03683 0.28868 50 Ru -0.00796 -0.00835 -0.36504 51 Ru -0.00612 -0.01360 -0.05419 52 Ru -0.00988 -0.00625 -0.04750 53 Ru 0.00231 0.04290 0.00544 54 Ru 0.00578 -0.00205 -0.09478 55 Ru 0.00038 0.00190 1.65228 56 Ru 0.00133 0.00190 -2.44567 57 Ru 0.00342 -0.04076 0.30351 58 Ru -0.00638 0.04382 -0.37137 59 Ru -0.00730 0.03752 0.06947 60 Ru -0.00680 -0.02203 0.03788 61 Ru 0.00307 -0.03076 0.01016 62 Ru 0.00034 0.00320 1.65195 63 Ru 0.00129 -0.00918 -2.45195 64 Ru 0.00630 0.01433 0.36281 65 Ru -0.00783 -0.02445 -0.31889 66 Ru -0.00242 -0.04206 0.03366 67 Ru -0.00397 0.01523 0.04438 68 Ru 0.01202 0.08935 0.00892 69 O 0.00858 0.00769 0.06533 70 O -0.00215 0.02228 0.06956 71 Ni 0.01192 -0.06628 -0.00386 72 Ni 0.00672 -0.08018 0.06153 73 O -0.09685 0.00247 0.00236 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200126 0.001281 20.160670 ( 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 -0.005499 -0.002716 23.355456 ( 0.0000, 0.0000, 0.0000) 9 O 3.203153 -0.004209 22.737815 ( 0.0000, 0.0000, 0.0000) 10 O 1.255472 1.541997 21.411406 ( 0.0000, 0.0000, 0.0000) 11 O 5.147200 1.542618 21.408085 ( 0.0000, 0.0000, 0.0000) 12 O 0.000295 0.007521 25.753279 ( 0.0000, 0.0000, 0.0000) 13 O 4.408378 1.578874 24.649812 ( 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 3.200450 3.104179 20.165189 ( 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 -0.007118 3.022268 23.331333 ( 0.0000, 0.0000, 0.0000) 23 O 3.203035 3.110654 22.710330 ( 0.0000, 0.0000, 0.0000) 24 O 1.244024 4.654205 21.417384 ( 0.0000, 0.0000, 0.0000) 25 O 5.157386 4.655792 21.414031 ( 0.0000, 0.0000, 0.0000) 26 O 0.001170 3.025543 25.837474 ( 0.0000, 0.0000, 0.0000) 27 O 4.418533 4.676513 24.705077 ( 0.0000, 0.0000, 0.0000) 28 O 1.972731 4.677587 24.683629 ( 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 3.201189 6.219022 20.167153 ( 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 -0.004074 6.247117 23.369119 ( 0.0000, 0.0000, 0.0000) 38 O 3.202184 6.218331 22.559940 ( 0.0000, 0.0000, 0.0000) 39 O 1.240310 7.780368 21.412020 ( 0.0000, 0.0000, 0.0000) 40 O 5.161300 7.779275 21.405958 ( 0.0000, 0.0000, 0.0000) 41 O 0.010271 6.330797 25.912571 ( 0.0000, 0.0000, 0.0000) 42 O 4.410582 7.756239 24.703773 ( 0.0000, 0.0000, 0.0000) 43 O 1.981645 7.761113 24.678236 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002967 0.001343 21.423132 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201993 1.552519 21.470479 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192780 -0.020689 24.877369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003720 1.595792 24.687562 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002823 3.096068 21.426033 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201482 4.633638 21.438999 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193188 3.193862 24.940618 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002705 6.217775 21.443124 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201305 7.802273 21.438439 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002742 7.699540 24.745179 ( 0.0000, 0.0000, 0.0000) 69 O 3.174000 3.031023 26.611088 ( 0.0000, 0.0000, 0.0000) 70 O 3.174017 0.068239 26.565694 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196337 6.210792 24.502556 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002065 4.634050 24.667232 ( 0.0000, 0.0000, 2.8000) 73 O 1.978142 1.577280 24.629054 ( 0.0000, 0.0000, 0.0000) 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 06:48:11 -2.80 +inf -522.741633 3 1 +3.4325 iter: 2 06:49:17 -2.93 -2.84 -524.895672 4 1 +2.0276 iter: 3 06:50:23 -2.88 -1.97 -522.713396 3 1 +3.1897 iter: 4 06:51:29 -3.46 -2.69 -522.714772 3 1 +3.2471 iter: 5 06:52:35 -4.04 -3.27 -522.715239 3 1 +3.3313 iter: 6 06:53:41 -4.39 -3.50 -522.717146 2 1 +3.3508 iter: 7 06:54:46 -4.86 -3.48 -522.722093 2 1 +3.3175 iter: 8 06:55:53 -5.48 -3.61 -522.720391 2 1 +3.3137 iter: 9 06:56:59 -5.68 -3.74 -522.718575 2 1 +3.3440 iter: 10 06:58:04 -5.69 -3.71 -522.719992 2 1 +3.3206 iter: 11 06:59:10 -5.68 -3.76 -522.720337 2 1 +3.3241 iter: 12 07:00:16 -5.81 -4.03 -522.718786 2 1 +3.3331 iter: 13 07:01:23 -6.19 -4.20 -522.719333 2 1 +3.3367 iter: 14 07:02:29 -6.51 -4.34 -522.719530 2 1 +3.3346 iter: 15 07:03:34 -6.86 -4.44 -522.719104 2 1 +3.3407 iter: 16 07:04:40 -7.20 -4.21 -522.719560 2 1 +3.3352 iter: 17 07:05:46 -7.46 -4.43 -522.719583 2 1 +3.3373 Converged after 17 iterations. Dipole moment: (-59.332632, -52.187267, -0.349418) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.324290) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001493) 1 O ( 0.000000, 0.000000, 0.025391) 2 O ( 0.000000, 0.000000, -0.012308) 3 O ( 0.000000, 0.000000, -0.012319) 4 O ( 0.000000, 0.000000, -0.012807) 5 O ( 0.000000, 0.000000, 0.004227) 6 O ( 0.000000, 0.000000, -0.000817) 7 O ( 0.000000, 0.000000, -0.000738) 8 O ( 0.000000, 0.000000, -0.007203) 9 O ( 0.000000, 0.000000, -0.003457) 10 O ( 0.000000, 0.000000, -0.001103) 11 O ( 0.000000, 0.000000, -0.001162) 12 O ( 0.000000, 0.000000, 0.035969) 13 O ( 0.000000, 0.000000, 0.009339) 14 O ( 0.000000, 0.000000, -0.003805) 15 O ( 0.000000, 0.000000, 0.024457) 16 O ( 0.000000, 0.000000, -0.012779) 17 O ( 0.000000, 0.000000, -0.012817) 18 O ( 0.000000, 0.000000, -0.010701) 19 O ( 0.000000, 0.000000, -0.000640) 20 O ( 0.000000, 0.000000, -0.000920) 21 O ( 0.000000, 0.000000, -0.000886) 22 O ( 0.000000, 0.000000, 0.059494) 23 O ( 0.000000, 0.000000, -0.004185) 24 O ( 0.000000, 0.000000, -0.000459) 25 O ( 0.000000, 0.000000, -0.000524) 26 O ( 0.000000, 0.000000, 0.186274) 27 O ( 0.000000, 0.000000, 0.040985) 28 O ( 0.000000, 0.000000, 0.040556) 29 O ( 0.000000, 0.000000, -0.004038) 30 O ( 0.000000, 0.000000, 0.022804) 31 O ( 0.000000, 0.000000, -0.012595) 32 O ( 0.000000, 0.000000, -0.012625) 33 O ( 0.000000, 0.000000, -0.008363) 34 O ( 0.000000, 0.000000, 0.002679) 35 O ( 0.000000, 0.000000, -0.000861) 36 O ( 0.000000, 0.000000, -0.000816) 37 O ( 0.000000, 0.000000, 0.030037) 38 O ( 0.000000, 0.000000, 0.042321) 39 O ( 0.000000, 0.000000, 0.001036) 40 O ( 0.000000, 0.000000, 0.000848) 41 O ( 0.000000, 0.000000, -0.201822) 42 O ( 0.000000, 0.000000, 0.027029) 43 O ( 0.000000, 0.000000, 0.026694) 44 O ( 0.000000, 0.000000, 0.139155) 45 O ( 0.000000, 0.000000, 0.137915) 46 O ( 0.000000, 0.000000, 0.138813) 47 Ru ( 0.000000, 0.000000, -0.174957) 48 Ru ( 0.000000, 0.000000, 0.579498) 49 Ru ( 0.000000, 0.000000, -0.072919) 50 Ru ( 0.000000, 0.000000, 0.069902) 51 Ru ( 0.000000, 0.000000, -0.004896) 52 Ru ( 0.000000, 0.000000, -0.001611) 53 Ru ( 0.000000, 0.000000, -0.039056) 54 Ru ( 0.000000, 0.000000, 0.737995) 55 Ru ( 0.000000, 0.000000, -0.198736) 56 Ru ( 0.000000, 0.000000, 0.564312) 57 Ru ( 0.000000, 0.000000, -0.080249) 58 Ru ( 0.000000, 0.000000, 0.044191) 59 Ru ( 0.000000, 0.000000, -0.189415) 60 Ru ( 0.000000, 0.000000, -0.099731) 61 Ru ( 0.000000, 0.000000, -0.012748) 62 Ru ( 0.000000, 0.000000, -0.196981) 63 Ru ( 0.000000, 0.000000, 0.571256) 64 Ru ( 0.000000, 0.000000, -0.056904) 65 Ru ( 0.000000, 0.000000, 0.009161) 66 Ru ( 0.000000, 0.000000, 0.087448) 67 Ru ( 0.000000, 0.000000, -0.162320) 68 Ru ( 0.000000, 0.000000, -0.734728) 69 O ( 0.000000, 0.000000, -0.033242) 70 O ( 0.000000, 0.000000, -0.048991) 71 Ni ( 0.000000, 0.000000, 0.996602) 72 Ni ( 0.000000, 0.000000, 0.868420) 73 O ( 0.000000, 0.000000, 0.010021) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.511694 Potential: -548.799008 External: +0.000000 XC: -386.738416 Entropy (-ST): -1.596072 Local: +24.104184 -------------------------- Free energy: -523.517619 Extrapolated: -522.719583 Dipole-layer corrected work functions: 5.651045, 6.711148 eV Spin contamination: 2.888774 electrons Fermi level: -6.18110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27687 0.24089 -6.13948 0.13248 0 341 -6.26813 0.23494 -6.12436 0.12061 0 342 -6.22184 0.20016 -6.05461 0.07338 0 343 -6.19833 0.18100 -6.05181 0.07179 1 340 -6.33205 0.27300 -6.19314 0.17669 1 341 -6.29976 0.25538 -6.11658 0.11469 1 342 -6.27118 0.23704 -6.05254 0.07220 1 343 -6.18407 0.16914 -5.98515 0.04117 No gap Forces in eV/Ang: 0 O 0.00057 -0.00819 -0.31460 1 O -0.00069 -0.01294 0.43636 2 O -0.47031 -0.00045 -0.66889 3 O 0.46980 -0.00051 -0.66917 4 O -0.01254 -0.02301 0.01143 5 O 0.01399 0.02831 0.25938 6 O -0.00572 -0.00114 -0.06919 7 O 0.00756 -0.00071 -0.06236 8 O 0.01681 -0.00214 0.09571 9 O 0.00678 -0.00229 0.01105 10 O -0.00249 -0.03201 -0.05531 11 O -0.01442 -0.04424 -0.04441 12 O -0.00611 -0.00006 -0.05135 13 O 0.04653 0.00807 0.00709 14 O 0.00074 0.01179 -0.35535 15 O -0.00104 0.01374 0.42760 16 O -0.46269 -0.00308 -0.66964 17 O 0.46215 -0.00310 -0.67003 18 O -0.00732 0.02240 0.00740 19 O 0.01364 -0.09948 0.41007 20 O -0.04619 0.00255 -0.04841 21 O 0.04757 0.00299 -0.04038 22 O -0.00414 0.03393 0.00495 23 O -0.00205 0.01174 0.01597 24 O 0.00466 -0.00079 0.01713 25 O -0.00769 -0.01517 0.01189 26 O 0.00044 -0.02058 0.04362 27 O -0.06776 0.02428 0.02221 28 O 0.06114 0.00203 0.02912 29 O 0.00102 -0.00987 -0.36023 30 O -0.00158 -0.00595 0.40637 31 O -0.47259 0.00372 -0.66830 32 O 0.47217 0.00364 -0.66865 33 O -0.01297 -0.01590 -0.00051 34 O 0.01564 0.03287 0.52236 35 O -0.04203 -0.00391 -0.06111 36 O 0.04374 -0.00450 -0.05300 37 O 0.00510 0.01082 0.01328 38 O -0.00721 -0.00878 -0.04364 39 O -0.02569 -0.00119 -0.00781 40 O 0.01328 0.00670 0.02426 41 O 0.02177 0.05738 0.01576 42 O -0.02415 -0.00618 -0.01875 43 O 0.03796 -0.00257 -0.04882 44 O -0.00005 0.00359 1.50743 45 O -0.00017 -0.00226 1.50568 46 O -0.00007 -0.00099 1.51758 47 Ru 0.00041 -0.00460 1.64631 48 Ru 0.00117 0.00898 -2.46217 49 Ru 0.00314 0.03614 0.28236 50 Ru -0.00702 -0.00556 -0.36793 51 Ru -0.00438 -0.00309 -0.01657 52 Ru -0.00847 -0.00267 -0.05103 53 Ru 0.00135 -0.00402 0.02247 54 Ru -0.00036 0.05378 -0.03488 55 Ru 0.00033 0.00161 1.65362 56 Ru 0.00121 0.00210 -2.44627 57 Ru 0.00402 -0.04071 0.30828 58 Ru -0.00572 0.04540 -0.36911 59 Ru -0.00559 0.02208 0.04249 60 Ru -0.00604 0.00099 0.00509 61 Ru -0.00770 0.04777 0.00530 62 Ru 0.00027 0.00338 1.65295 63 Ru 0.00108 -0.00951 -2.45331 64 Ru 0.00648 0.01509 0.36324 65 Ru -0.00673 -0.02669 -0.32267 66 Ru -0.00159 -0.02037 0.03202 67 Ru -0.00378 0.00091 0.02831 68 Ru 0.01304 0.02458 0.01580 69 O 0.00877 0.00980 0.04167 70 O 0.00059 0.02234 0.02688 71 Ni 0.00546 -0.02558 0.00470 72 Ni 0.00240 -0.06198 0.05652 73 O -0.02297 0.00170 0.01798 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199674 0.000746 20.160629 ( 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 -0.004527 -0.002259 23.357703 ( 0.0000, 0.0000, 0.0000) 9 O 3.202990 -0.004115 22.737258 ( 0.0000, 0.0000, 0.0000) 10 O 1.255780 1.540717 21.409393 ( 0.0000, 0.0000, 0.0000) 11 O 5.145686 1.540878 21.406329 ( 0.0000, 0.0000, 0.0000) 12 O 0.000408 0.010072 25.753113 ( 0.0000, 0.0000, 0.0000) 13 O 4.409903 1.578959 24.650062 ( 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 3.200204 3.104503 20.165700 ( 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 -0.007468 3.017446 23.330811 ( 0.0000, 0.0000, 0.0000) 23 O 3.202657 3.110863 22.708964 ( 0.0000, 0.0000, 0.0000) 24 O 1.243101 4.653688 21.417874 ( 0.0000, 0.0000, 0.0000) 25 O 5.157533 4.655138 21.414418 ( 0.0000, 0.0000, 0.0000) 26 O 0.001369 3.022550 25.843884 ( 0.0000, 0.0000, 0.0000) 27 O 4.418122 4.675049 24.705388 ( 0.0000, 0.0000, 0.0000) 28 O 1.973086 4.675420 24.685669 ( 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 3.200850 6.218439 20.167013 ( 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 -0.003619 6.249574 23.369567 ( 0.0000, 0.0000, 0.0000) 38 O 3.201891 6.218125 22.557818 ( 0.0000, 0.0000, 0.0000) 39 O 1.239601 7.780251 21.410736 ( 0.0000, 0.0000, 0.0000) 40 O 5.161165 7.779223 21.405400 ( 0.0000, 0.0000, 0.0000) 41 O 0.010430 6.339447 25.914595 ( 0.0000, 0.0000, 0.0000) 42 O 4.410551 7.757800 24.702886 ( 0.0000, 0.0000, 0.0000) 43 O 1.982575 7.763391 24.677806 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002514 0.001032 21.421780 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201389 1.552015 21.469213 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193161 -0.019848 24.879199 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003479 1.597504 24.687191 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002240 3.095547 21.427065 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201020 4.633216 21.439328 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193437 3.192420 24.942960 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002406 6.217137 21.443913 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200929 7.802553 21.438807 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002200 7.703322 24.744761 ( 0.0000, 0.0000, 0.0000) 69 O 3.174443 3.030934 26.614259 ( 0.0000, 0.0000, 0.0000) 70 O 3.174162 0.069927 26.567869 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196578 6.208823 24.500895 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001765 4.631545 24.672016 ( 0.0000, 0.0000, 2.8000) 73 O 1.977263 1.577789 24.629027 ( 0.0000, 0.0000, 0.0000) 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 07:08:07 -3.08 +inf -522.776028 3 1 +3.2012 iter: 2 07:09:13 -2.98 -2.78 -525.932535 3 1 +3.5109 iter: 3 07:10:19 -3.02 -1.80 -522.732446 3 1 +3.4327 iter: 4 07:11:25 -3.47 -2.85 -522.722825 3 1 +3.3496 iter: 5 07:12:31 -3.97 -3.44 -522.727735 3 1 +3.3286 iter: 6 07:13:37 -4.52 -3.47 -522.722540 2 1 +3.3747 iter: 7 07:14:43 -5.12 -3.61 -522.723013 2 1 +3.3773 iter: 8 07:15:49 -5.34 -3.74 -522.724747 2 1 +3.3581 iter: 9 07:16:55 -5.67 -3.83 -522.725263 2 1 +3.3505 iter: 10 07:18:01 -5.82 -3.77 -522.723552 2 1 +3.3613 iter: 11 07:19:07 -5.96 -4.11 -522.723891 2 1 +3.3678 iter: 12 07:20:12 -6.19 -4.24 -522.724293 2 1 +3.3589 iter: 13 07:21:18 -6.31 -4.04 -522.723137 2 1 +3.3709 iter: 14 07:22:24 -6.92 -4.30 -522.723368 2 1 +3.3730 iter: 15 07:23:30 -7.16 -4.38 -522.723843 2 1 +3.3703 iter: 16 07:24:36 -7.48 -4.55 -522.723497 2 1 +3.3724 Converged after 16 iterations. Dipole moment: (-59.403153, -52.498145, -0.350274) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.360938) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001452) 1 O ( 0.000000, 0.000000, 0.025384) 2 O ( 0.000000, 0.000000, -0.012364) 3 O ( 0.000000, 0.000000, -0.012373) 4 O ( 0.000000, 0.000000, -0.013062) 5 O ( 0.000000, 0.000000, 0.004131) 6 O ( 0.000000, 0.000000, -0.000803) 7 O ( 0.000000, 0.000000, -0.000736) 8 O ( 0.000000, 0.000000, -0.007273) 9 O ( 0.000000, 0.000000, -0.003470) 10 O ( 0.000000, 0.000000, -0.001113) 11 O ( 0.000000, 0.000000, -0.001152) 12 O ( 0.000000, 0.000000, 0.035333) 13 O ( 0.000000, 0.000000, 0.008862) 14 O ( 0.000000, 0.000000, -0.003672) 15 O ( 0.000000, 0.000000, 0.024448) 16 O ( 0.000000, 0.000000, -0.012852) 17 O ( 0.000000, 0.000000, -0.012888) 18 O ( 0.000000, 0.000000, -0.010864) 19 O ( 0.000000, 0.000000, -0.000711) 20 O ( 0.000000, 0.000000, -0.000908) 21 O ( 0.000000, 0.000000, -0.000880) 22 O ( 0.000000, 0.000000, 0.061107) 23 O ( 0.000000, 0.000000, -0.004335) 24 O ( 0.000000, 0.000000, -0.000370) 25 O ( 0.000000, 0.000000, -0.000413) 26 O ( 0.000000, 0.000000, 0.188792) 27 O ( 0.000000, 0.000000, 0.042357) 28 O ( 0.000000, 0.000000, 0.041951) 29 O ( 0.000000, 0.000000, -0.003975) 30 O ( 0.000000, 0.000000, 0.022802) 31 O ( 0.000000, 0.000000, -0.012682) 32 O ( 0.000000, 0.000000, -0.012709) 33 O ( 0.000000, 0.000000, -0.008407) 34 O ( 0.000000, 0.000000, 0.002624) 35 O ( 0.000000, 0.000000, -0.000841) 36 O ( 0.000000, 0.000000, -0.000799) 37 O ( 0.000000, 0.000000, 0.031293) 38 O ( 0.000000, 0.000000, 0.042095) 39 O ( 0.000000, 0.000000, 0.000978) 40 O ( 0.000000, 0.000000, 0.000814) 41 O ( 0.000000, 0.000000, -0.199772) 42 O ( 0.000000, 0.000000, 0.027737) 43 O ( 0.000000, 0.000000, 0.027309) 44 O ( 0.000000, 0.000000, 0.139158) 45 O ( 0.000000, 0.000000, 0.137889) 46 O ( 0.000000, 0.000000, 0.138811) 47 Ru ( 0.000000, 0.000000, -0.176148) 48 Ru ( 0.000000, 0.000000, 0.580843) 49 Ru ( 0.000000, 0.000000, -0.073001) 50 Ru ( 0.000000, 0.000000, 0.069970) 51 Ru ( 0.000000, 0.000000, -0.005193) 52 Ru ( 0.000000, 0.000000, -0.000128) 53 Ru ( 0.000000, 0.000000, -0.039108) 54 Ru ( 0.000000, 0.000000, 0.732212) 55 Ru ( 0.000000, 0.000000, -0.199993) 56 Ru ( 0.000000, 0.000000, 0.565671) 57 Ru ( 0.000000, 0.000000, -0.080409) 58 Ru ( 0.000000, 0.000000, 0.044546) 59 Ru ( 0.000000, 0.000000, -0.186905) 60 Ru ( 0.000000, 0.000000, -0.104559) 61 Ru ( 0.000000, 0.000000, -0.015195) 62 Ru ( 0.000000, 0.000000, -0.199179) 63 Ru ( 0.000000, 0.000000, 0.573048) 64 Ru ( 0.000000, 0.000000, -0.057014) 65 Ru ( 0.000000, 0.000000, 0.008990) 66 Ru ( 0.000000, 0.000000, 0.092440) 67 Ru ( 0.000000, 0.000000, -0.164866) 68 Ru ( 0.000000, 0.000000, -0.730731) 69 O ( 0.000000, 0.000000, -0.034716) 70 O ( 0.000000, 0.000000, -0.048926) 71 Ni ( 0.000000, 0.000000, 1.008393) 72 Ni ( 0.000000, 0.000000, 0.888277) 73 O ( 0.000000, 0.000000, 0.009557) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.801223 Potential: -549.062600 External: +0.000000 XC: -386.770823 Entropy (-ST): -1.593622 Local: +24.105514 -------------------------- Free energy: -523.520308 Extrapolated: -522.723497 Dipole-layer corrected work functions: 5.651055, 6.713758 eV Spin contamination: 2.893404 electrons Fermi level: -6.18241 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27741 0.24038 -6.14083 0.13251 0 341 -6.27119 0.23615 -6.12452 0.11973 0 342 -6.22724 0.20341 -6.05550 0.07314 0 343 -6.19968 0.18103 -6.05262 0.07151 1 340 -6.33334 0.27299 -6.19401 0.17632 1 341 -6.30269 0.25634 -6.11708 0.11408 1 342 -6.27645 0.23973 -6.05346 0.07198 1 343 -6.18521 0.16901 -5.98548 0.04082 No gap Forces in eV/Ang: 0 O 0.00046 -0.00789 -0.31308 1 O -0.00050 -0.01289 0.43820 2 O -0.47099 -0.00038 -0.66824 3 O 0.47053 -0.00046 -0.66849 4 O -0.01007 -0.02104 0.00397 5 O 0.01163 0.02503 0.25069 6 O -0.00674 -0.00105 -0.06747 7 O 0.00835 -0.00042 -0.06172 8 O 0.00393 -0.00926 0.02507 9 O 0.00546 0.00339 0.01225 10 O -0.00508 -0.01704 -0.04606 11 O -0.00727 -0.02636 -0.04040 12 O -0.00460 -0.00151 -0.03789 13 O 0.01014 0.01924 0.01022 14 O 0.00058 0.00974 -0.35456 15 O -0.00102 0.01423 0.42887 16 O -0.46310 -0.00298 -0.66879 17 O 0.46261 -0.00301 -0.66915 18 O -0.00691 0.01643 -0.00549 19 O 0.01214 -0.09528 0.41671 20 O -0.04573 0.00226 -0.04819 21 O 0.04694 0.00261 -0.04106 22 O 0.00999 0.04210 -0.00254 23 O -0.00094 0.00200 0.01690 24 O 0.00994 0.00186 0.02237 25 O -0.01250 -0.00934 0.01981 26 O -0.00146 -0.03288 0.01890 27 O -0.03150 0.01784 0.02565 28 O 0.02790 0.00352 0.03241 29 O 0.00086 -0.00924 -0.35921 30 O -0.00149 -0.00636 0.40747 31 O -0.47325 0.00354 -0.66767 32 O 0.47290 0.00349 -0.66798 33 O -0.01207 -0.00969 -0.00382 34 O 0.01386 0.02427 0.52480 35 O -0.04212 -0.00440 -0.06022 36 O 0.04354 -0.00513 -0.05366 37 O 0.00047 -0.00733 0.01710 38 O -0.01268 -0.00849 0.00933 39 O -0.02571 -0.00425 0.00014 40 O 0.01340 0.00331 0.03164 41 O 0.02549 0.04368 0.04144 42 O -0.02573 -0.00160 -0.01359 43 O 0.03344 -0.00783 -0.04709 44 O -0.00005 0.00374 1.50754 45 O -0.00015 -0.00233 1.50580 46 O -0.00005 -0.00099 1.51770 47 Ru 0.00035 -0.00453 1.64720 48 Ru 0.00103 0.00923 -2.46022 49 Ru 0.00258 0.03394 0.28080 50 Ru -0.00607 -0.00137 -0.36613 51 Ru -0.00147 -0.00061 0.00711 52 Ru -0.00809 0.00529 -0.02756 53 Ru 0.00313 -0.02171 0.02649 54 Ru 0.00272 0.04065 -0.00306 55 Ru 0.00030 0.00137 1.65410 56 Ru 0.00110 0.00210 -2.44411 57 Ru 0.00409 -0.03957 0.30916 58 Ru -0.00533 0.04638 -0.36221 59 Ru -0.00363 -0.00965 0.00407 60 Ru -0.00390 -0.00286 -0.01402 61 Ru -0.00935 0.04445 0.03584 62 Ru 0.00023 0.00355 1.65321 63 Ru 0.00089 -0.00977 -2.45180 64 Ru 0.00635 0.01551 0.36622 65 Ru -0.00581 -0.02994 -0.31978 66 Ru -0.00403 0.00112 0.02144 67 Ru -0.00486 -0.00231 0.00666 68 Ru 0.00973 0.01062 0.01303 69 O 0.00748 0.01349 0.01112 70 O 0.00246 0.01717 0.00457 71 Ni 0.00324 0.00731 0.00398 72 Ni -0.00048 -0.03178 0.05140 73 O 0.01944 0.00672 0.02273 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198874 -0.000275 20.160314 ( 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 -0.003150 -0.001697 23.359788 ( 0.0000, 0.0000, 0.0000) 9 O 3.202679 -0.003751 22.736377 ( 0.0000, 0.0000, 0.0000) 10 O 1.256216 1.538700 21.405739 ( 0.0000, 0.0000, 0.0000) 11 O 5.143095 1.538045 21.403037 ( 0.0000, 0.0000, 0.0000) 12 O 0.000633 0.014684 25.752936 ( 0.0000, 0.0000, 0.0000) 13 O 4.411575 1.579514 24.650658 ( 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 3.199740 3.104985 20.166161 ( 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 -0.007723 3.009178 23.329636 ( 0.0000, 0.0000, 0.0000) 23 O 3.202000 3.110934 22.706611 ( 0.0000, 0.0000, 0.0000) 24 O 1.241615 4.652820 21.419055 ( 0.0000, 0.0000, 0.0000) 25 O 5.157605 4.654047 21.415475 ( 0.0000, 0.0000, 0.0000) 26 O 0.001663 3.016333 25.854886 ( 0.0000, 0.0000, 0.0000) 27 O 4.418247 4.671970 24.706191 ( 0.0000, 0.0000, 0.0000) 28 O 1.972993 4.671277 24.689745 ( 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 3.200198 6.217484 20.166622 ( 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 -0.002903 6.253471 23.370624 ( 0.0000, 0.0000, 0.0000) 38 O 3.201086 6.217720 22.555608 ( 0.0000, 0.0000, 0.0000) 39 O 1.238131 7.779917 21.408607 ( 0.0000, 0.0000, 0.0000) 40 O 5.161019 7.779046 21.404749 ( 0.0000, 0.0000, 0.0000) 41 O 0.010860 6.355204 25.919264 ( 0.0000, 0.0000, 0.0000) 42 O 4.410172 7.760915 24.701355 ( 0.0000, 0.0000, 0.0000) 43 O 1.984481 7.767471 24.676854 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001758 0.000569 21.420028 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200244 1.551307 21.467364 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193909 -0.019103 24.882647 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002944 1.600562 24.687617 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001203 3.093629 21.427826 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200203 4.632413 21.439216 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193757 3.190312 24.948034 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001771 6.216629 21.445150 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200180 7.802936 21.438841 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001237 7.709982 24.743956 ( 0.0000, 0.0000, 0.0000) 69 O 3.175254 3.030900 26.619488 ( 0.0000, 0.0000, 0.0000) 70 O 3.174495 0.072991 26.571342 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196945 6.206220 24.497842 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001299 4.627682 24.680956 ( 0.0000, 0.0000, 2.8000) 73 O 1.977192 1.578838 24.629250 ( 0.0000, 0.0000, 0.0000) 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 07:26:57 -2.61 +inf -522.835571 3 1 +3.2124 iter: 2 07:28:03 -2.59 -2.63 -531.075731 3 1 +3.2127 iter: 3 07:29:09 -2.69 -1.61 -522.694495 3 1 +3.4721 iter: 4 07:30:16 -3.20 -2.82 -522.729919 3 1 +3.3363 iter: 5 07:31:22 -3.72 -3.10 -522.731088 3 1 +3.3735 iter: 6 07:32:27 -4.22 -3.38 -522.725535 3 1 +3.4468 iter: 7 07:33:33 -4.76 -3.36 -522.726412 2 1 +3.4512 iter: 8 07:34:39 -4.94 -3.48 -522.728835 2 1 +3.4148 iter: 9 07:35:45 -5.27 -3.63 -522.729624 2 1 +3.4025 iter: 10 07:36:51 -5.41 -3.58 -522.727324 2 1 +3.4209 iter: 11 07:37:57 -5.52 -3.91 -522.727315 2 1 +3.4166 iter: 12 07:39:03 -5.85 -3.90 -522.727525 2 1 +3.4257 iter: 13 07:40:09 -6.03 -4.08 -522.726244 2 1 +3.4332 iter: 14 07:41:15 -6.64 -4.22 -522.726680 2 1 +3.4337 iter: 15 07:42:21 -6.84 -4.32 -522.727114 2 1 +3.4319 iter: 16 07:43:26 -6.93 -4.37 -522.726302 2 1 +3.4416 iter: 17 07:44:32 -7.15 -4.07 -522.726811 2 1 +3.4378 iter: 18 07:45:38 -7.28 -4.42 -522.726967 2 1 +3.4400 iter: 19 07:46:44 -7.21 -4.44 -522.727074 2 1 +3.4399 iter: 20 07:47:51 -7.11 -4.66 -522.727078 2 1 +3.4447 iter: 21 07:48:56 -7.06 -4.55 -522.727574 2 1 +3.4442 iter: 22 07:50:02 -7.51 -4.74 -522.727343 2 1 +3.4457 Converged after 22 iterations. Dipole moment: (-59.530602, -53.000875, -0.350613) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.435657) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001398) 1 O ( 0.000000, 0.000000, 0.025489) 2 O ( 0.000000, 0.000000, -0.012329) 3 O ( 0.000000, 0.000000, -0.012336) 4 O ( 0.000000, 0.000000, -0.013507) 5 O ( 0.000000, 0.000000, 0.003938) 6 O ( 0.000000, 0.000000, -0.000776) 7 O ( 0.000000, 0.000000, -0.000734) 8 O ( 0.000000, 0.000000, -0.007160) 9 O ( 0.000000, 0.000000, -0.003706) 10 O ( 0.000000, 0.000000, -0.001099) 11 O ( 0.000000, 0.000000, -0.001112) 12 O ( 0.000000, 0.000000, 0.034513) 13 O ( 0.000000, 0.000000, 0.007979) 14 O ( 0.000000, 0.000000, -0.003427) 15 O ( 0.000000, 0.000000, 0.024545) 16 O ( 0.000000, 0.000000, -0.012829) 17 O ( 0.000000, 0.000000, -0.012858) 18 O ( 0.000000, 0.000000, -0.011146) 19 O ( 0.000000, 0.000000, -0.000707) 20 O ( 0.000000, 0.000000, -0.000888) 21 O ( 0.000000, 0.000000, -0.000875) 22 O ( 0.000000, 0.000000, 0.063886) 23 O ( 0.000000, 0.000000, -0.004763) 24 O ( 0.000000, 0.000000, -0.000138) 25 O ( 0.000000, 0.000000, -0.000148) 26 O ( 0.000000, 0.000000, 0.190570) 27 O ( 0.000000, 0.000000, 0.044540) 28 O ( 0.000000, 0.000000, 0.044153) 29 O ( 0.000000, 0.000000, -0.003854) 30 O ( 0.000000, 0.000000, 0.022864) 31 O ( 0.000000, 0.000000, -0.012689) 32 O ( 0.000000, 0.000000, -0.012708) 33 O ( 0.000000, 0.000000, -0.008394) 34 O ( 0.000000, 0.000000, 0.002501) 35 O ( 0.000000, 0.000000, -0.000805) 36 O ( 0.000000, 0.000000, -0.000770) 37 O ( 0.000000, 0.000000, 0.033694) 38 O ( 0.000000, 0.000000, 0.041311) 39 O ( 0.000000, 0.000000, 0.000905) 40 O ( 0.000000, 0.000000, 0.000775) 41 O ( 0.000000, 0.000000, -0.195678) 42 O ( 0.000000, 0.000000, 0.029109) 43 O ( 0.000000, 0.000000, 0.028487) 44 O ( 0.000000, 0.000000, 0.139441) 45 O ( 0.000000, 0.000000, 0.138106) 46 O ( 0.000000, 0.000000, 0.139083) 47 Ru ( 0.000000, 0.000000, -0.174700) 48 Ru ( 0.000000, 0.000000, 0.580417) 49 Ru ( 0.000000, 0.000000, -0.072599) 50 Ru ( 0.000000, 0.000000, 0.069426) 51 Ru ( 0.000000, 0.000000, -0.004188) 52 Ru ( 0.000000, 0.000000, 0.001374) 53 Ru ( 0.000000, 0.000000, -0.037550) 54 Ru ( 0.000000, 0.000000, 0.716439) 55 Ru ( 0.000000, 0.000000, -0.198244) 56 Ru ( 0.000000, 0.000000, 0.565165) 57 Ru ( 0.000000, 0.000000, -0.080126) 58 Ru ( 0.000000, 0.000000, 0.044971) 59 Ru ( 0.000000, 0.000000, -0.180367) 60 Ru ( 0.000000, 0.000000, -0.112561) 61 Ru ( 0.000000, 0.000000, -0.017836) 62 Ru ( 0.000000, 0.000000, -0.198729) 63 Ru ( 0.000000, 0.000000, 0.573266) 64 Ru ( 0.000000, 0.000000, -0.056981) 65 Ru ( 0.000000, 0.000000, 0.008579) 66 Ru ( 0.000000, 0.000000, 0.101071) 67 Ru ( 0.000000, 0.000000, -0.169865) 68 Ru ( 0.000000, 0.000000, -0.719910) 69 O ( 0.000000, 0.000000, -0.035960) 70 O ( 0.000000, 0.000000, -0.047376) 71 Ni ( 0.000000, 0.000000, 1.028486) 72 Ni ( 0.000000, 0.000000, 0.922760) 73 O ( 0.000000, 0.000000, 0.008663) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.426853 Potential: -549.614248 External: +0.000000 XC: -386.848965 Entropy (-ST): -1.588849 Local: +24.103441 -------------------------- Free energy: -523.521767 Extrapolated: -522.727343 Dipole-layer corrected work functions: 5.651058, 6.714788 eV Spin contamination: 2.876554 electrons Fermi level: -6.18292 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27738 0.24001 -6.14123 0.13242 0 341 -6.27525 0.23857 -6.12321 0.11833 0 342 -6.23621 0.21005 -6.05563 0.07292 0 343 -6.20040 0.18119 -6.05251 0.07116 1 340 -6.33496 0.27353 -6.19347 0.17545 1 341 -6.30882 0.25962 -6.11606 0.11294 1 342 -6.28182 0.24296 -6.05384 0.07190 1 343 -6.18644 0.16960 -5.98388 0.04007 No gap Forces in eV/Ang: 0 O 0.00039 -0.00761 -0.31471 1 O -0.00015 -0.01258 0.43709 2 O -0.47050 -0.00048 -0.66929 3 O 0.47012 -0.00059 -0.66946 4 O -0.00536 -0.01406 -0.00303 5 O 0.00904 0.01996 0.23525 6 O -0.00779 -0.00103 -0.06551 7 O 0.00871 -0.00023 -0.06054 8 O -0.01117 -0.00333 -0.04631 9 O 0.00388 0.00570 0.01857 10 O -0.00762 0.00435 -0.02922 11 O 0.00479 0.00610 -0.03164 12 O -0.00208 -0.00619 -0.02095 13 O -0.01893 0.02245 0.01115 14 O 0.00050 0.00715 -0.35585 15 O -0.00093 0.01461 0.42714 16 O -0.46231 -0.00284 -0.66964 17 O 0.46192 -0.00287 -0.66993 18 O -0.00666 0.00663 -0.02388 19 O 0.01031 -0.08892 0.41958 20 O -0.04502 0.00178 -0.04869 21 O 0.04571 0.00213 -0.04241 22 O 0.02059 0.09201 -0.00308 23 O 0.00025 -0.00690 0.02690 24 O 0.01817 0.00293 0.01883 25 O -0.01856 -0.00186 0.02203 26 O 0.00893 -0.01912 -0.06691 27 O -0.01947 0.01256 0.02686 28 O 0.01328 0.01974 0.03607 29 O 0.00073 -0.00865 -0.35995 30 O -0.00127 -0.00682 0.40488 31 O -0.47277 0.00347 -0.66882 32 O 0.47254 0.00345 -0.66903 33 O -0.01134 0.00076 -0.00306 34 O 0.01200 0.01308 0.52684 35 O -0.04180 -0.00526 -0.05964 36 O 0.04239 -0.00618 -0.05431 37 O -0.00602 -0.02989 0.02795 38 O -0.01265 -0.00554 0.05736 39 O -0.01674 -0.00638 0.01685 40 O 0.01017 0.00125 0.04235 41 O 0.00741 -0.05799 0.05566 42 O -0.02791 -0.00416 -0.00818 43 O 0.01332 -0.03550 -0.04207 44 O -0.00005 0.00388 1.50914 45 O -0.00011 -0.00246 1.50732 46 O -0.00003 -0.00085 1.51933 47 Ru 0.00022 -0.00440 1.64589 48 Ru 0.00079 0.00941 -2.46117 49 Ru 0.00072 0.03035 0.27421 50 Ru -0.00396 0.00328 -0.36829 51 Ru -0.00024 -0.00212 0.01885 52 Ru -0.00664 0.00392 -0.00636 53 Ru 0.00740 -0.03960 0.02997 54 Ru 0.00580 0.02098 0.02986 55 Ru 0.00025 0.00075 1.65211 56 Ru 0.00090 0.00208 -2.44468 57 Ru 0.00343 -0.03749 0.30504 58 Ru -0.00396 0.04924 -0.35612 59 Ru -0.00043 -0.02827 -0.03847 60 Ru -0.00432 -0.00128 -0.02056 61 Ru -0.00911 0.05488 0.04649 62 Ru 0.00015 0.00402 1.65086 63 Ru 0.00060 -0.00996 -2.45346 64 Ru 0.00494 0.01557 0.36567 65 Ru -0.00341 -0.03403 -0.31828 66 Ru -0.00365 0.01821 0.01779 67 Ru -0.00751 -0.00596 -0.00565 68 Ru 0.00586 0.01351 0.01791 69 O 0.00989 0.01002 0.01971 70 O 0.00534 0.00542 -0.02056 71 Ni 0.00057 0.03678 0.01637 72 Ni -0.00370 -0.00151 0.04189 73 O 0.04387 0.00026 0.02315 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198938 -0.000396 20.160588 ( 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 -0.003589 -0.002022 23.359721 ( 0.0000, 0.0000, 0.0000) 9 O 3.202950 -0.003856 22.737052 ( 0.0000, 0.0000, 0.0000) 10 O 1.255943 1.539117 21.406025 ( 0.0000, 0.0000, 0.0000) 11 O 5.143961 1.538627 21.403289 ( 0.0000, 0.0000, 0.0000) 12 O 0.000433 0.012781 25.752084 ( 0.0000, 0.0000, 0.0000) 13 O 4.411351 1.579757 24.650679 ( 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 3.199729 3.105227 20.165840 ( 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 -0.007313 3.013985 23.330077 ( 0.0000, 0.0000, 0.0000) 23 O 3.202230 3.111014 22.708043 ( 0.0000, 0.0000, 0.0000) 24 O 1.242492 4.653210 21.419076 ( 0.0000, 0.0000, 0.0000) 25 O 5.157232 4.654259 21.415505 ( 0.0000, 0.0000, 0.0000) 26 O 0.001627 3.018435 25.850676 ( 0.0000, 0.0000, 0.0000) 27 O 4.417094 4.674001 24.706538 ( 0.0000, 0.0000, 0.0000) 28 O 1.973918 4.673424 24.688935 ( 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 3.200128 6.217664 20.166734 ( 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 -0.003209 6.251691 23.370673 ( 0.0000, 0.0000, 0.0000) 38 O 3.201162 6.217670 22.556548 ( 0.0000, 0.0000, 0.0000) 39 O 1.238154 7.779966 21.409543 ( 0.0000, 0.0000, 0.0000) 40 O 5.161371 7.779228 21.405889 ( 0.0000, 0.0000, 0.0000) 41 O 0.011191 6.349098 25.918531 ( 0.0000, 0.0000, 0.0000) 42 O 4.409748 7.759422 24.701611 ( 0.0000, 0.0000, 0.0000) 43 O 1.984325 7.765320 24.675984 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002011 0.000657 21.420786 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200504 1.551671 21.467407 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193738 -0.019812 24.881809 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003063 1.600042 24.687060 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001541 3.094332 21.427661 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200416 4.632602 21.439137 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193439 3.192124 24.946807 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001940 6.216725 21.445329 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200339 7.802760 21.439188 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001382 7.707860 24.744651 ( 0.0000, 0.0000, 0.0000) 69 O 3.175156 3.031246 26.618047 ( 0.0000, 0.0000, 0.0000) 70 O 3.174433 0.072137 26.570214 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196917 6.207364 24.499325 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001503 4.628366 24.678630 ( 0.0000, 0.0000, 2.8000) 73 O 1.977371 1.578544 24.629717 ( 0.0000, 0.0000, 0.0000) 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 07:52:23 -3.45 +inf -522.808630 3 1 +3.1796 iter: 2 07:53:29 -2.78 -2.74 -529.315073 3 1 +3.2838 iter: 3 07:54:35 -2.80 -1.65 -522.673742 3 1 +3.4456 iter: 4 07:55:41 -3.36 -3.16 -522.743478 3 1 +3.3223 iter: 5 07:56:47 -3.82 -3.03 -522.736253 3 1 +3.3725 iter: 6 07:57:53 -4.33 -3.38 -522.727344 3 1 +3.4403 iter: 7 07:58:59 -4.91 -3.57 -522.728251 2 1 +3.4592 iter: 8 08:00:05 -5.18 -3.58 -522.726393 3 1 +3.4467 iter: 9 08:01:11 -5.54 -3.73 -522.727862 2 1 +3.4262 iter: 10 08:02:17 -6.08 -4.06 -522.727091 2 1 +3.4319 iter: 11 08:03:23 -6.19 -4.07 -522.727802 2 1 +3.4273 iter: 12 08:04:29 -6.23 -4.14 -522.728733 2 1 +3.4200 iter: 13 08:05:35 -6.44 -4.00 -522.727285 2 1 +3.4253 iter: 14 08:06:41 -6.64 -4.46 -522.727271 2 1 +3.4302 iter: 15 08:07:47 -6.89 -4.64 -522.727751 2 1 +3.4259 iter: 16 08:08:53 -7.24 -4.37 -522.727523 2 1 +3.4285 iter: 17 08:09:59 -7.75 -4.73 -522.727479 2 1 +3.4285 Converged after 17 iterations. Dipole moment: (-59.531067, -52.732369, -0.350994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.429160) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001380) 1 O ( 0.000000, 0.000000, 0.025493) 2 O ( 0.000000, 0.000000, -0.012311) 3 O ( 0.000000, 0.000000, -0.012318) 4 O ( 0.000000, 0.000000, -0.013491) 5 O ( 0.000000, 0.000000, 0.003986) 6 O ( 0.000000, 0.000000, -0.000768) 7 O ( 0.000000, 0.000000, -0.000723) 8 O ( 0.000000, 0.000000, -0.007459) 9 O ( 0.000000, 0.000000, -0.003866) 10 O ( 0.000000, 0.000000, -0.001035) 11 O ( 0.000000, 0.000000, -0.001056) 12 O ( 0.000000, 0.000000, 0.034056) 13 O ( 0.000000, 0.000000, 0.008024) 14 O ( 0.000000, 0.000000, -0.003449) 15 O ( 0.000000, 0.000000, 0.024538) 16 O ( 0.000000, 0.000000, -0.012819) 17 O ( 0.000000, 0.000000, -0.012849) 18 O ( 0.000000, 0.000000, -0.011165) 19 O ( 0.000000, 0.000000, -0.000747) 20 O ( 0.000000, 0.000000, -0.000882) 21 O ( 0.000000, 0.000000, -0.000869) 22 O ( 0.000000, 0.000000, 0.063588) 23 O ( 0.000000, 0.000000, -0.004661) 24 O ( 0.000000, 0.000000, -0.000085) 25 O ( 0.000000, 0.000000, -0.000101) 26 O ( 0.000000, 0.000000, 0.188965) 27 O ( 0.000000, 0.000000, 0.044501) 28 O ( 0.000000, 0.000000, 0.044070) 29 O ( 0.000000, 0.000000, -0.003891) 30 O ( 0.000000, 0.000000, 0.022855) 31 O ( 0.000000, 0.000000, -0.012684) 32 O ( 0.000000, 0.000000, -0.012704) 33 O ( 0.000000, 0.000000, -0.008470) 34 O ( 0.000000, 0.000000, 0.002389) 35 O ( 0.000000, 0.000000, -0.000806) 36 O ( 0.000000, 0.000000, -0.000770) 37 O ( 0.000000, 0.000000, 0.033980) 38 O ( 0.000000, 0.000000, 0.041515) 39 O ( 0.000000, 0.000000, 0.000978) 40 O ( 0.000000, 0.000000, 0.000845) 41 O ( 0.000000, 0.000000, -0.196268) 42 O ( 0.000000, 0.000000, 0.028761) 43 O ( 0.000000, 0.000000, 0.028113) 44 O ( 0.000000, 0.000000, 0.139628) 45 O ( 0.000000, 0.000000, 0.138260) 46 O ( 0.000000, 0.000000, 0.139244) 47 Ru ( 0.000000, 0.000000, -0.174307) 48 Ru ( 0.000000, 0.000000, 0.580788) 49 Ru ( 0.000000, 0.000000, -0.072530) 50 Ru ( 0.000000, 0.000000, 0.068836) 51 Ru ( 0.000000, 0.000000, -0.003749) 52 Ru ( 0.000000, 0.000000, 0.001783) 53 Ru ( 0.000000, 0.000000, -0.036873) 54 Ru ( 0.000000, 0.000000, 0.711088) 55 Ru ( 0.000000, 0.000000, -0.197768) 56 Ru ( 0.000000, 0.000000, 0.565353) 57 Ru ( 0.000000, 0.000000, -0.079962) 58 Ru ( 0.000000, 0.000000, 0.044710) 59 Ru ( 0.000000, 0.000000, -0.178423) 60 Ru ( 0.000000, 0.000000, -0.114702) 61 Ru ( 0.000000, 0.000000, -0.018560) 62 Ru ( 0.000000, 0.000000, -0.198869) 63 Ru ( 0.000000, 0.000000, 0.573686) 64 Ru ( 0.000000, 0.000000, -0.056809) 65 Ru ( 0.000000, 0.000000, 0.008205) 66 Ru ( 0.000000, 0.000000, 0.103217) 67 Ru ( 0.000000, 0.000000, -0.171352) 68 Ru ( 0.000000, 0.000000, -0.719739) 69 O ( 0.000000, 0.000000, -0.036484) 70 O ( 0.000000, 0.000000, -0.046867) 71 Ni ( 0.000000, 0.000000, 1.028839) 72 Ni ( 0.000000, 0.000000, 0.926940) 73 O ( 0.000000, 0.000000, 0.008689) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.263840 Potential: -549.468979 External: +0.000000 XC: -386.830662 Entropy (-ST): -1.590162 Local: +24.103404 -------------------------- Free energy: -523.522560 Extrapolated: -522.727479 Dipole-layer corrected work functions: 5.649881, 6.714767 eV Spin contamination: 2.877821 electrons Fermi level: -6.18232 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27702 0.24017 -6.14063 0.13241 0 341 -6.27334 0.23768 -6.12305 0.11867 0 342 -6.23432 0.20904 -6.05560 0.07325 0 343 -6.19905 0.18057 -6.05245 0.07146 1 340 -6.33401 0.27336 -6.19334 0.17584 1 341 -6.30697 0.25890 -6.11569 0.11311 1 342 -6.28039 0.24241 -6.05387 0.07226 1 343 -6.18636 0.17003 -5.98412 0.04037 No gap Forces in eV/Ang: 0 O 0.00035 -0.00795 -0.31407 1 O -0.00017 -0.01267 0.43598 2 O -0.47099 -0.00045 -0.66792 3 O 0.47059 -0.00056 -0.66811 4 O -0.00560 -0.01100 -0.00278 5 O 0.00960 0.01925 0.24434 6 O -0.00795 -0.00128 -0.06506 7 O 0.00890 -0.00055 -0.06021 8 O -0.00529 -0.00506 -0.02866 9 O 0.00126 0.00806 0.00248 10 O -0.00169 0.00088 -0.02712 11 O -0.00242 0.00062 -0.02853 12 O -0.00022 -0.00285 -0.01732 13 O -0.01146 0.02237 0.01128 14 O 0.00049 0.00761 -0.35441 15 O -0.00090 0.01450 0.42628 16 O -0.46279 -0.00295 -0.66835 17 O 0.46238 -0.00296 -0.66865 18 O -0.00643 0.00523 -0.01544 19 O 0.01091 -0.08841 0.41696 20 O -0.04496 0.00232 -0.04850 21 O 0.04561 0.00250 -0.04259 22 O 0.01826 0.03472 -0.00274 23 O -0.00105 -0.00383 0.00327 24 O 0.00536 0.00120 0.01447 25 O -0.01060 -0.00217 0.01791 26 O 0.00308 -0.02820 -0.01514 27 O -0.00492 0.01126 0.02754 28 O -0.00276 0.01019 0.03851 29 O 0.00073 -0.00855 -0.35882 30 O -0.00121 -0.00656 0.40413 31 O -0.47324 0.00355 -0.66737 32 O 0.47297 0.00352 -0.66759 33 O -0.00950 0.00055 -0.00244 34 O 0.01175 0.01532 0.52819 35 O -0.04199 -0.00526 -0.05910 36 O 0.04274 -0.00595 -0.05413 37 O -0.00393 -0.00648 0.01812 38 O -0.01003 -0.00640 0.03925 39 O -0.01250 -0.00610 0.00765 40 O 0.00341 -0.00160 0.02912 41 O 0.00755 0.02190 0.04493 42 O -0.00884 0.00844 -0.00497 43 O 0.00238 0.00091 -0.02830 44 O -0.00004 0.00379 1.51171 45 O -0.00011 -0.00251 1.51014 46 O -0.00004 -0.00071 1.52222 47 Ru 0.00026 -0.00435 1.64848 48 Ru 0.00081 0.00926 -2.45780 49 Ru 0.00071 0.03049 0.27935 50 Ru -0.00441 0.00231 -0.36629 51 Ru -0.00108 -0.00169 0.00398 52 Ru -0.00478 0.00390 0.00329 53 Ru 0.00556 -0.02487 0.01663 54 Ru 0.00634 0.01931 0.00983 55 Ru 0.00029 0.00064 1.65484 56 Ru 0.00091 0.00190 -2.44135 57 Ru 0.00327 -0.03730 0.30337 58 Ru -0.00435 0.04848 -0.35507 59 Ru -0.00045 -0.02082 -0.02552 60 Ru -0.00336 -0.00690 -0.00399 61 Ru -0.00500 0.02534 0.03876 62 Ru 0.00019 0.00410 1.65357 63 Ru 0.00066 -0.00966 -2.44997 64 Ru 0.00490 0.01497 0.36751 65 Ru -0.00399 -0.03340 -0.31557 66 Ru -0.00397 0.01076 0.01608 67 Ru -0.00600 -0.00321 -0.00143 68 Ru 0.00361 -0.01540 0.02876 69 O 0.00796 0.01096 0.02599 70 O 0.00344 0.00559 -0.00108 71 Ni 0.00149 0.02445 0.00636 72 Ni -0.00235 0.00519 0.04205 73 O 0.02929 0.00818 0.01807 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198618 -0.000999 20.160609 ( 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 -0.003511 -0.002089 23.359874 ( 0.0000, 0.0000, 0.0000) 9 O 3.203042 -0.003677 22.737256 ( 0.0000, 0.0000, 0.0000) 10 O 1.255884 1.538732 21.404524 ( 0.0000, 0.0000, 0.0000) 11 O 5.143612 1.538088 21.401856 ( 0.0000, 0.0000, 0.0000) 12 O 0.000378 0.013068 25.751191 ( 0.0000, 0.0000, 0.0000) 13 O 4.411589 1.580459 24.651080 ( 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 3.199455 3.105628 20.165506 ( 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 -0.006833 3.015039 23.329925 ( 0.0000, 0.0000, 0.0000) 23 O 3.202138 3.111025 22.708263 ( 0.0000, 0.0000, 0.0000) 24 O 1.242660 4.653182 21.419716 ( 0.0000, 0.0000, 0.0000) 25 O 5.156829 4.653992 21.416174 ( 0.0000, 0.0000, 0.0000) 26 O 0.001793 3.017282 25.851295 ( 0.0000, 0.0000, 0.0000) 27 O 4.416226 4.674457 24.707493 ( 0.0000, 0.0000, 0.0000) 28 O 1.974507 4.673621 24.690455 ( 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 3.199699 6.217474 20.166641 ( 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 -0.003236 6.251721 23.371395 ( 0.0000, 0.0000, 0.0000) 38 O 3.200778 6.217400 22.557056 ( 0.0000, 0.0000, 0.0000) 39 O 1.237476 7.779786 21.409579 ( 0.0000, 0.0000, 0.0000) 40 O 5.161603 7.779267 21.406913 ( 0.0000, 0.0000, 0.0000) 41 O 0.011599 6.350579 25.920433 ( 0.0000, 0.0000, 0.0000) 42 O 4.409171 7.759630 24.701173 ( 0.0000, 0.0000, 0.0000) 43 O 1.984890 7.765243 24.674620 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001897 0.000515 21.420727 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200200 1.551703 21.466846 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193985 -0.020449 24.882652 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002846 1.600991 24.687007 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001401 3.093820 21.427365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200212 4.632349 21.439005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193260 3.193071 24.948296 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001773 6.216777 21.446160 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200080 7.802725 21.439428 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001086 7.708635 24.745294 ( 0.0000, 0.0000, 0.0000) 69 O 3.175513 3.031620 26.619489 ( 0.0000, 0.0000, 0.0000) 70 O 3.174568 0.072709 26.570699 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197049 6.207619 24.499395 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001516 4.627574 24.680869 ( 0.0000, 0.0000, 2.8000) 73 O 1.977929 1.578809 24.630393 ( 0.0000, 0.0000, 0.0000) 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 08:12:19 -3.82 +inf -522.778495 2 1 +3.6351 iter: 2 08:13:25 -2.70 -2.67 -529.331770 3 1 +2.0580 iter: 3 08:14:32 -2.65 -1.71 -522.622440 3 1 +2.8767 iter: 4 08:15:38 -3.36 -2.94 -522.705782 3 1 +3.2479 iter: 5 08:16:44 -3.67 -3.44 -522.719168 3 1 +3.3818 iter: 6 08:17:50 -4.02 -3.68 -522.725809 3 1 +3.4356 iter: 7 08:18:56 -4.51 -3.75 -522.728033 2 1 +3.4304 iter: 8 08:20:01 -5.05 -4.12 -522.728806 2 1 +3.4239 iter: 9 08:21:07 -5.55 -4.06 -522.727550 2 1 +3.4370 iter: 10 08:22:13 -6.01 -4.12 -522.728329 2 1 +3.4347 iter: 11 08:23:19 -6.33 -4.32 -522.728006 2 1 +3.4327 iter: 12 08:24:25 -6.81 -4.40 -522.728232 2 1 +3.4347 iter: 13 08:25:31 -6.96 -4.37 -522.728098 2 1 +3.4325 iter: 14 08:26:37 -6.92 -4.53 -522.728151 2 1 +3.4327 iter: 15 08:27:42 -7.10 -4.79 -522.728030 2 1 +3.4347 iter: 16 08:28:48 -7.37 -4.71 -522.728577 2 1 +3.4303 iter: 17 08:29:54 -7.68 -4.48 -522.728184 2 1 +3.4327 Converged after 17 iterations. Dipole moment: (-59.593861, -52.690438, -0.349983) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.429922) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001336) 1 O ( 0.000000, 0.000000, 0.025546) 2 O ( 0.000000, 0.000000, -0.012179) 3 O ( 0.000000, 0.000000, -0.012185) 4 O ( 0.000000, 0.000000, -0.013458) 5 O ( 0.000000, 0.000000, 0.003972) 6 O ( 0.000000, 0.000000, -0.000765) 7 O ( 0.000000, 0.000000, -0.000724) 8 O ( 0.000000, 0.000000, -0.007461) 9 O ( 0.000000, 0.000000, -0.003912) 10 O ( 0.000000, 0.000000, -0.000993) 11 O ( 0.000000, 0.000000, -0.001031) 12 O ( 0.000000, 0.000000, 0.033556) 13 O ( 0.000000, 0.000000, 0.008027) 14 O ( 0.000000, 0.000000, -0.003397) 15 O ( 0.000000, 0.000000, 0.024594) 16 O ( 0.000000, 0.000000, -0.012696) 17 O ( 0.000000, 0.000000, -0.012725) 18 O ( 0.000000, 0.000000, -0.011164) 19 O ( 0.000000, 0.000000, -0.000724) 20 O ( 0.000000, 0.000000, -0.000880) 21 O ( 0.000000, 0.000000, -0.000870) 22 O ( 0.000000, 0.000000, 0.063783) 23 O ( 0.000000, 0.000000, -0.004634) 24 O ( 0.000000, 0.000000, -0.000053) 25 O ( 0.000000, 0.000000, -0.000069) 26 O ( 0.000000, 0.000000, 0.187149) 27 O ( 0.000000, 0.000000, 0.044447) 28 O ( 0.000000, 0.000000, 0.043973) 29 O ( 0.000000, 0.000000, -0.003857) 30 O ( 0.000000, 0.000000, 0.022898) 31 O ( 0.000000, 0.000000, -0.012565) 32 O ( 0.000000, 0.000000, -0.012584) 33 O ( 0.000000, 0.000000, -0.008462) 34 O ( 0.000000, 0.000000, 0.002345) 35 O ( 0.000000, 0.000000, -0.000808) 36 O ( 0.000000, 0.000000, -0.000773) 37 O ( 0.000000, 0.000000, 0.034164) 38 O ( 0.000000, 0.000000, 0.041509) 39 O ( 0.000000, 0.000000, 0.001003) 40 O ( 0.000000, 0.000000, 0.000875) 41 O ( 0.000000, 0.000000, -0.196077) 42 O ( 0.000000, 0.000000, 0.028848) 43 O ( 0.000000, 0.000000, 0.028121) 44 O ( 0.000000, 0.000000, 0.139288) 45 O ( 0.000000, 0.000000, 0.137909) 46 O ( 0.000000, 0.000000, 0.138903) 47 Ru ( 0.000000, 0.000000, -0.172764) 48 Ru ( 0.000000, 0.000000, 0.579591) 49 Ru ( 0.000000, 0.000000, -0.072170) 50 Ru ( 0.000000, 0.000000, 0.068249) 51 Ru ( 0.000000, 0.000000, -0.003176) 52 Ru ( 0.000000, 0.000000, 0.002286) 53 Ru ( 0.000000, 0.000000, -0.036719) 54 Ru ( 0.000000, 0.000000, 0.707120) 55 Ru ( 0.000000, 0.000000, -0.196092) 56 Ru ( 0.000000, 0.000000, 0.564044) 57 Ru ( 0.000000, 0.000000, -0.079487) 58 Ru ( 0.000000, 0.000000, 0.044363) 59 Ru ( 0.000000, 0.000000, -0.177052) 60 Ru ( 0.000000, 0.000000, -0.115456) 61 Ru ( 0.000000, 0.000000, -0.018514) 62 Ru ( 0.000000, 0.000000, -0.197635) 63 Ru ( 0.000000, 0.000000, 0.572452) 64 Ru ( 0.000000, 0.000000, -0.056395) 65 Ru ( 0.000000, 0.000000, 0.007900) 66 Ru ( 0.000000, 0.000000, 0.104288) 67 Ru ( 0.000000, 0.000000, -0.172071) 68 Ru ( 0.000000, 0.000000, -0.719015) 69 O ( 0.000000, 0.000000, -0.036442) 70 O ( 0.000000, 0.000000, -0.046652) 71 Ni ( 0.000000, 0.000000, 1.027807) 72 Ni ( 0.000000, 0.000000, 0.929509) 73 O ( 0.000000, 0.000000, 0.008668) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.181149 Potential: -549.405918 External: +0.000000 XC: -386.812031 Entropy (-ST): -1.590256 Local: +24.103745 -------------------------- Free energy: -523.523312 Extrapolated: -522.728184 Dipole-layer corrected work functions: 5.650308, 6.712126 eV Spin contamination: 2.869175 electrons Fermi level: -6.18122 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27600 0.24023 -6.13903 0.13202 0 341 -6.27211 0.23760 -6.12236 0.11898 0 342 -6.23452 0.21006 -6.05429 0.07313 0 343 -6.19744 0.18016 -6.05157 0.07159 1 340 -6.33298 0.27339 -6.19191 0.17557 1 341 -6.30676 0.25941 -6.11424 0.11285 1 342 -6.27982 0.24277 -6.05266 0.07220 1 343 -6.18516 0.16996 -5.98318 0.04043 No gap Forces in eV/Ang: 0 O 0.00025 -0.00818 -0.31410 1 O -0.00002 -0.01255 0.43604 2 O -0.47047 -0.00047 -0.66787 3 O 0.47010 -0.00058 -0.66804 4 O -0.00283 -0.00554 -0.00547 5 O 0.00830 0.01618 0.23810 6 O -0.00858 -0.00148 -0.06404 7 O 0.00951 -0.00068 -0.06014 8 O -0.00513 0.00510 -0.03664 9 O -0.00098 0.01230 -0.00534 10 O -0.00179 0.00336 -0.01860 11 O -0.00260 0.00624 -0.02065 12 O 0.00216 0.00280 -0.00632 13 O -0.01392 0.02030 0.01430 14 O 0.00041 0.00731 -0.35468 15 O -0.00078 0.01441 0.42595 16 O -0.46224 -0.00293 -0.66822 17 O 0.46187 -0.00293 -0.66848 18 O -0.00561 -0.00013 -0.01519 19 O 0.00985 -0.08717 0.41472 20 O -0.04479 0.00261 -0.04867 21 O 0.04537 0.00260 -0.04392 22 O 0.01486 0.02442 0.00229 23 O -0.00194 -0.00534 -0.00341 24 O -0.00424 -0.00119 0.01073 25 O -0.00610 -0.00027 0.01611 26 O 0.00419 -0.01442 -0.00112 27 O 0.01589 0.01254 0.02745 28 O -0.02375 0.01676 0.04555 29 O 0.00063 -0.00856 -0.35921 30 O -0.00102 -0.00653 0.40394 31 O -0.47266 0.00353 -0.66727 32 O 0.47242 0.00350 -0.66745 33 O -0.00667 0.00325 0.00193 34 O 0.00989 0.01352 0.53310 35 O -0.04204 -0.00565 -0.05893 36 O 0.04280 -0.00625 -0.05548 37 O -0.00348 -0.00731 0.03236 38 O -0.00642 -0.00483 0.01947 39 O -0.00040 -0.00715 0.00791 40 O -0.00803 -0.00588 0.01892 41 O 0.00168 0.01534 0.03571 42 O 0.00200 0.00575 0.00046 43 O -0.00919 0.00431 -0.01047 44 O -0.00003 0.00382 1.51046 45 O -0.00010 -0.00252 1.50888 46 O -0.00004 -0.00065 1.52108 47 Ru 0.00025 -0.00437 1.64889 48 Ru 0.00068 0.00936 -2.45903 49 Ru 0.00053 0.02901 0.27678 50 Ru -0.00428 0.00209 -0.36926 51 Ru -0.00371 0.00077 0.01034 52 Ru -0.00116 0.00156 0.01661 53 Ru 0.00719 0.00402 -0.00316 54 Ru 0.00688 -0.00353 -0.00661 55 Ru 0.00030 0.00068 1.65536 56 Ru 0.00080 0.00192 -2.44252 57 Ru 0.00314 -0.03621 0.29862 58 Ru -0.00433 0.05006 -0.35444 59 Ru -0.00116 -0.00352 -0.02389 60 Ru -0.00235 0.00222 0.00599 61 Ru 0.00330 -0.00387 0.03364 62 Ru 0.00018 0.00404 1.65408 63 Ru 0.00055 -0.00979 -2.45103 64 Ru 0.00460 0.01478 0.36555 65 Ru -0.00382 -0.03408 -0.31613 66 Ru -0.00585 -0.00492 0.01178 67 Ru -0.00475 -0.01089 0.00094 68 Ru -0.00118 -0.04327 0.01402 69 O 0.00965 0.00813 0.02657 70 O 0.00346 0.00280 0.00589 71 Ni -0.00104 0.02181 0.01144 72 Ni -0.00328 0.02687 0.02749 73 O 0.02166 0.00955 0.01564 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198042 -0.002087 20.160478 ( 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 -0.003503 -0.001958 23.359162 ( 0.0000, 0.0000, 0.0000) 9 O 3.203149 -0.003051 22.737435 ( 0.0000, 0.0000, 0.0000) 10 O 1.255728 1.538178 21.401642 ( 0.0000, 0.0000, 0.0000) 11 O 5.142960 1.537376 21.399037 ( 0.0000, 0.0000, 0.0000) 12 O 0.000360 0.013715 25.749649 ( 0.0000, 0.0000, 0.0000) 13 O 4.411624 1.582069 24.652112 ( 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 3.198874 3.106235 20.164571 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005749 3.017335 23.329774 ( 0.0000, 0.0000, 0.0000) 23 O 3.201927 3.110887 22.708527 ( 0.0000, 0.0000, 0.0000) 24 O 1.242755 4.653073 21.421014 ( 0.0000, 0.0000, 0.0000) 25 O 5.156045 4.653545 21.417665 ( 0.0000, 0.0000, 0.0000) 26 O 0.002203 3.015062 25.852402 ( 0.0000, 0.0000, 0.0000) 27 O 4.415314 4.675403 24.709725 ( 0.0000, 0.0000, 0.0000) 28 O 1.974786 4.674317 24.694177 ( 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 3.198849 6.217248 20.166569 ( 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 -0.003350 6.251585 23.373546 ( 0.0000, 0.0000, 0.0000) 38 O 3.200006 6.216857 22.558182 ( 0.0000, 0.0000, 0.0000) 39 O 1.236433 7.779302 21.409824 ( 0.0000, 0.0000, 0.0000) 40 O 5.161702 7.779155 21.408971 ( 0.0000, 0.0000, 0.0000) 41 O 0.012213 6.353328 25.924392 ( 0.0000, 0.0000, 0.0000) 42 O 4.408289 7.760117 24.700485 ( 0.0000, 0.0000, 0.0000) 43 O 1.985573 7.765230 24.672259 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001583 0.000320 21.420934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199685 1.551746 21.466370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194591 -0.021177 24.883870 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002318 1.602343 24.686718 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001118 3.093017 21.426296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199809 4.632102 21.438963 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193112 3.194390 24.951553 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001334 6.216614 21.447784 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199536 7.802324 21.439846 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000649 7.708810 24.746506 ( 0.0000, 0.0000, 0.0000) 69 O 3.176367 3.032382 26.622609 ( 0.0000, 0.0000, 0.0000) 70 O 3.174883 0.073741 26.571693 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197214 6.208520 24.499812 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001620 4.627038 24.685218 ( 0.0000, 0.0000, 2.8000) 73 O 1.979343 1.579456 24.631869 ( 0.0000, 0.0000, 0.0000) 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 08:32:14 -3.35 +inf -522.727175 3 1 +3.4819 iter: 2 08:33:21 -3.74 -3.32 -522.996056 3 1 +2.9748 iter: 3 08:34:27 -3.84 -2.43 -522.720593 3 1 +3.3682 iter: 4 08:35:33 -4.46 -3.41 -522.726561 3 1 +3.4207 iter: 5 08:36:38 -4.97 -3.77 -522.728868 3 1 +3.4462 iter: 6 08:37:45 -5.39 -3.84 -522.729303 2 1 +3.4407 iter: 7 08:38:51 -5.91 -4.06 -522.729894 2 1 +3.4346 iter: 8 08:39:56 -6.20 -4.03 -522.728170 2 1 +3.4537 iter: 9 08:41:02 -6.24 -3.76 -522.729903 2 1 +3.4436 iter: 10 08:42:08 -6.25 -4.23 -522.729647 2 1 +3.4362 iter: 11 08:43:14 -6.33 -4.19 -522.729391 2 1 +3.4423 iter: 12 08:44:20 -6.74 -4.34 -522.729383 2 1 +3.4424 iter: 13 08:45:26 -7.01 -4.51 -522.729683 2 1 +3.4409 iter: 14 08:46:32 -7.42 -4.65 -522.729415 2 1 +3.4428 Converged after 14 iterations. Dipole moment: (-59.700307, -52.705189, -0.348335) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.438186) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001366) 1 O ( 0.000000, 0.000000, 0.025536) 2 O ( 0.000000, 0.000000, -0.012254) 3 O ( 0.000000, 0.000000, -0.012258) 4 O ( 0.000000, 0.000000, -0.013484) 5 O ( 0.000000, 0.000000, 0.004057) 6 O ( 0.000000, 0.000000, -0.000745) 7 O ( 0.000000, 0.000000, -0.000712) 8 O ( 0.000000, 0.000000, -0.007678) 9 O ( 0.000000, 0.000000, -0.003936) 10 O ( 0.000000, 0.000000, -0.000990) 11 O ( 0.000000, 0.000000, -0.001049) 12 O ( 0.000000, 0.000000, 0.032982) 13 O ( 0.000000, 0.000000, 0.007939) 14 O ( 0.000000, 0.000000, -0.003431) 15 O ( 0.000000, 0.000000, 0.024590) 16 O ( 0.000000, 0.000000, -0.012776) 17 O ( 0.000000, 0.000000, -0.012801) 18 O ( 0.000000, 0.000000, -0.011199) 19 O ( 0.000000, 0.000000, -0.000709) 20 O ( 0.000000, 0.000000, -0.000861) 21 O ( 0.000000, 0.000000, -0.000857) 22 O ( 0.000000, 0.000000, 0.064530) 23 O ( 0.000000, 0.000000, -0.004676) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, 0.187100) 27 O ( 0.000000, 0.000000, 0.044408) 28 O ( 0.000000, 0.000000, 0.043916) 29 O ( 0.000000, 0.000000, -0.003889) 30 O ( 0.000000, 0.000000, 0.022865) 31 O ( 0.000000, 0.000000, -0.012654) 32 O ( 0.000000, 0.000000, -0.012669) 33 O ( 0.000000, 0.000000, -0.008464) 34 O ( 0.000000, 0.000000, 0.002378) 35 O ( 0.000000, 0.000000, -0.000791) 36 O ( 0.000000, 0.000000, -0.000760) 37 O ( 0.000000, 0.000000, 0.034443) 38 O ( 0.000000, 0.000000, 0.041474) 39 O ( 0.000000, 0.000000, 0.001037) 40 O ( 0.000000, 0.000000, 0.000922) 41 O ( 0.000000, 0.000000, -0.196768) 42 O ( 0.000000, 0.000000, 0.029108) 43 O ( 0.000000, 0.000000, 0.028216) 44 O ( 0.000000, 0.000000, 0.139723) 45 O ( 0.000000, 0.000000, 0.138332) 46 O ( 0.000000, 0.000000, 0.139331) 47 Ru ( 0.000000, 0.000000, -0.173017) 48 Ru ( 0.000000, 0.000000, 0.580679) 49 Ru ( 0.000000, 0.000000, -0.072219) 50 Ru ( 0.000000, 0.000000, 0.068034) 51 Ru ( 0.000000, 0.000000, -0.002455) 52 Ru ( 0.000000, 0.000000, 0.002486) 53 Ru ( 0.000000, 0.000000, -0.036708) 54 Ru ( 0.000000, 0.000000, 0.704947) 55 Ru ( 0.000000, 0.000000, -0.196306) 56 Ru ( 0.000000, 0.000000, 0.565010) 57 Ru ( 0.000000, 0.000000, -0.079410) 58 Ru ( 0.000000, 0.000000, 0.044387) 59 Ru ( 0.000000, 0.000000, -0.175473) 60 Ru ( 0.000000, 0.000000, -0.116100) 61 Ru ( 0.000000, 0.000000, -0.018608) 62 Ru ( 0.000000, 0.000000, -0.198153) 63 Ru ( 0.000000, 0.000000, 0.573370) 64 Ru ( 0.000000, 0.000000, -0.056451) 65 Ru ( 0.000000, 0.000000, 0.007825) 66 Ru ( 0.000000, 0.000000, 0.105810) 67 Ru ( 0.000000, 0.000000, -0.172836) 68 Ru ( 0.000000, 0.000000, -0.719802) 69 O ( 0.000000, 0.000000, -0.036441) 70 O ( 0.000000, 0.000000, -0.046706) 71 Ni ( 0.000000, 0.000000, 1.027339) 72 Ni ( 0.000000, 0.000000, 0.934519) 73 O ( 0.000000, 0.000000, 0.008552) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.083424 Potential: -549.338378 External: +0.000000 XC: -386.783700 Entropy (-ST): -1.589821 Local: +24.104150 -------------------------- Free energy: -523.524325 Extrapolated: -522.729415 Dipole-layer corrected work functions: 5.651044, 6.707861 eV Spin contamination: 2.870598 electrons Fermi level: -6.17945 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27454 0.24043 -6.13697 0.13179 0 341 -6.27058 0.23776 -6.12112 0.11939 0 342 -6.23511 0.21189 -6.05168 0.07265 0 343 -6.19545 0.17997 -6.04979 0.07158 1 340 -6.33134 0.27346 -6.18998 0.17543 1 341 -6.30693 0.26052 -6.11193 0.11244 1 342 -6.27887 0.24330 -6.05010 0.07175 1 343 -6.18313 0.16973 -5.98120 0.04035 No gap Forces in eV/Ang: 0 O 0.00007 -0.00873 -0.31538 1 O 0.00027 -0.01228 0.43703 2 O -0.47062 -0.00053 -0.66867 3 O 0.47031 -0.00066 -0.66879 4 O 0.00299 0.00324 -0.00055 5 O 0.00576 0.00894 0.23506 6 O -0.00891 -0.00212 -0.06393 7 O 0.00970 -0.00132 -0.06190 8 O -0.00175 0.02093 -0.02381 9 O -0.00473 0.01422 -0.01432 10 O -0.00191 0.00807 0.00305 11 O -0.00292 0.01657 0.00244 12 O 0.00577 0.00389 0.00561 13 O -0.00524 0.01280 0.01340 14 O 0.00025 0.00696 -0.35554 15 O -0.00049 0.01399 0.42665 16 O -0.46236 -0.00306 -0.66903 17 O 0.46206 -0.00301 -0.66922 18 O -0.00258 -0.00631 0.00148 19 O 0.00774 -0.08240 0.40569 20 O -0.04370 0.00356 -0.04919 21 O 0.04410 0.00308 -0.04700 22 O 0.00492 -0.01342 0.00331 23 O -0.00340 -0.00245 -0.00950 24 O -0.01837 -0.00405 -0.00197 25 O 0.00306 0.00312 0.00544 26 O 0.00698 0.01316 0.01796 27 O 0.03631 0.00994 0.01812 28 O -0.03989 0.02176 0.05575 29 O 0.00042 -0.00877 -0.36085 30 O -0.00061 -0.00626 0.40455 31 O -0.47288 0.00367 -0.66800 32 O 0.47269 0.00362 -0.66812 33 O 0.00045 0.00685 0.00999 34 O 0.00589 0.00975 0.54806 35 O -0.04118 -0.00654 -0.05910 36 O 0.04200 -0.00669 -0.05865 37 O -0.00314 -0.00489 0.03307 38 O 0.00194 -0.00239 -0.01348 39 O 0.01666 -0.00593 0.00712 40 O -0.02245 -0.01080 -0.00578 41 O -0.00666 0.00241 0.02486 42 O 0.03139 0.00399 0.00897 43 O -0.03328 0.01691 0.02073 44 O 0.00000 0.00362 1.50837 45 O -0.00008 -0.00252 1.50688 46 O -0.00003 -0.00038 1.51906 47 Ru 0.00021 -0.00437 1.64719 48 Ru 0.00043 0.00934 -2.46115 49 Ru 0.00011 0.02695 0.27556 50 Ru -0.00403 0.00038 -0.37346 51 Ru -0.00619 -0.00152 -0.00256 52 Ru 0.00243 0.00080 0.02341 53 Ru 0.00298 0.04176 -0.02097 54 Ru 0.00732 -0.03051 -0.04032 55 Ru 0.00031 0.00044 1.65373 56 Ru 0.00055 0.00161 -2.44457 57 Ru 0.00266 -0.03494 0.28916 58 Ru -0.00428 0.05314 -0.35166 59 Ru -0.00247 0.01864 -0.00438 60 Ru -0.00248 -0.00235 0.02297 61 Ru 0.00976 -0.03287 0.02433 62 Ru 0.00015 0.00425 1.65241 63 Ru 0.00035 -0.00947 -2.45286 64 Ru 0.00422 0.01466 0.36489 65 Ru -0.00361 -0.03391 -0.31247 66 Ru -0.00805 -0.01870 0.00447 67 Ru -0.00279 -0.00724 0.00237 68 Ru -0.00818 -0.03915 0.00041 69 O 0.01097 0.00077 0.02833 70 O 0.00303 -0.00818 0.00436 71 Ni -0.00545 0.00553 0.01521 72 Ni -0.00360 0.04307 0.00387 73 O -0.00477 0.01331 0.00479 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197829 -0.002500 20.160360 ( 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 -0.003486 -0.001528 23.358332 ( 0.0000, 0.0000, 0.0000) 9 O 3.203075 -0.002535 22.737233 ( 0.0000, 0.0000, 0.0000) 10 O 1.255657 1.538027 21.400381 ( 0.0000, 0.0000, 0.0000) 11 O 5.142501 1.537273 21.397793 ( 0.0000, 0.0000, 0.0000) 12 O 0.000477 0.014372 25.749190 ( 0.0000, 0.0000, 0.0000) 13 O 4.411523 1.582953 24.652765 ( 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 3.198580 3.106352 20.164206 ( 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 -0.005250 3.017401 23.329652 ( 0.0000, 0.0000, 0.0000) 23 O 3.201744 3.110749 22.708313 ( 0.0000, 0.0000, 0.0000) 24 O 1.242404 4.652899 21.421563 ( 0.0000, 0.0000, 0.0000) 25 O 5.155781 4.653366 21.418422 ( 0.0000, 0.0000, 0.0000) 26 O 0.002525 3.013824 25.853645 ( 0.0000, 0.0000, 0.0000) 27 O 4.415661 4.675509 24.710932 ( 0.0000, 0.0000, 0.0000) 28 O 1.974165 4.674527 24.696877 ( 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 3.198489 6.217233 20.166660 ( 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 -0.003409 6.251705 23.374992 ( 0.0000, 0.0000, 0.0000) 38 O 3.199657 6.216590 22.558521 ( 0.0000, 0.0000, 0.0000) 39 O 1.236193 7.778978 21.409916 ( 0.0000, 0.0000, 0.0000) 40 O 5.161371 7.778908 21.409636 ( 0.0000, 0.0000, 0.0000) 41 O 0.012301 6.355507 25.926746 ( 0.0000, 0.0000, 0.0000) 42 O 4.408418 7.760702 24.700266 ( 0.0000, 0.0000, 0.0000) 43 O 1.985402 7.765826 24.671654 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001310 0.000183 21.420845 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199429 1.551721 21.466489 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194929 -0.020892 24.884404 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001943 1.602681 24.686261 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000895 3.092680 21.425672 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199539 4.631888 21.439220 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193210 3.194349 24.953708 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000983 6.216369 21.448534 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199207 7.802091 21.439925 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000547 7.708829 24.746987 ( 0.0000, 0.0000, 0.0000) 69 O 3.176943 3.032660 26.624687 ( 0.0000, 0.0000, 0.0000) 70 O 3.175093 0.074207 26.572231 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197195 6.208887 24.499966 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001690 4.627334 24.687697 ( 0.0000, 0.0000, 2.8000) 73 O 1.979990 1.579983 24.632522 ( 0.0000, 0.0000, 0.0000) 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 08:48:53 -3.73 +inf -522.881866 2 1 +3.1100 iter: 2 08:49:59 -2.50 -2.56 -537.176133 3 1 +2.5547 iter: 3 08:51:05 -2.54 -1.50 -522.643867 3 1 +3.3530 iter: 4 08:52:11 -3.13 -2.91 -522.733611 3 1 +3.3084 iter: 5 08:53:17 -3.63 -3.06 -522.735711 3 1 +3.3814 iter: 6 08:54:23 -4.08 -3.40 -522.729290 3 1 +3.4595 iter: 7 08:55:28 -4.57 -3.53 -522.730604 2 1 +3.4841 iter: 8 08:56:34 -4.78 -3.47 -522.732463 2 1 +3.4307 iter: 9 08:57:40 -5.29 -3.87 -522.728000 2 1 +3.4720 iter: 10 08:58:46 -5.73 -3.48 -522.728266 2 1 +3.4789 iter: 11 08:59:53 -5.95 -3.56 -522.729574 2 1 +3.4728 iter: 12 09:00:59 -6.26 -3.69 -522.729305 2 1 +3.4567 iter: 13 09:02:05 -6.49 -4.04 -522.729832 2 1 +3.4496 iter: 14 09:03:11 -6.86 -4.30 -522.729407 2 1 +3.4526 iter: 15 09:04:17 -6.62 -4.17 -522.730387 2 1 +3.4440 iter: 16 09:05:23 -6.85 -4.32 -522.730068 2 1 +3.4440 iter: 17 09:06:29 -7.27 -4.56 -522.729961 2 1 +3.4469 iter: 18 09:07:35 -7.59 -4.83 -522.729927 2 1 +3.4483 Converged after 18 iterations. Dipole moment: (-59.738433, -52.833752, -0.348548) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.444757) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001324) 1 O ( 0.000000, 0.000000, 0.025311) 2 O ( 0.000000, 0.000000, -0.012158) 3 O ( 0.000000, 0.000000, -0.012161) 4 O ( 0.000000, 0.000000, -0.013297) 5 O ( 0.000000, 0.000000, 0.004002) 6 O ( 0.000000, 0.000000, -0.000737) 7 O ( 0.000000, 0.000000, -0.000710) 8 O ( 0.000000, 0.000000, -0.007589) 9 O ( 0.000000, 0.000000, -0.003898) 10 O ( 0.000000, 0.000000, -0.000977) 11 O ( 0.000000, 0.000000, -0.001044) 12 O ( 0.000000, 0.000000, 0.032127) 13 O ( 0.000000, 0.000000, 0.007782) 14 O ( 0.000000, 0.000000, -0.003347) 15 O ( 0.000000, 0.000000, 0.024386) 16 O ( 0.000000, 0.000000, -0.012676) 17 O ( 0.000000, 0.000000, -0.012698) 18 O ( 0.000000, 0.000000, -0.011092) 19 O ( 0.000000, 0.000000, -0.000815) 20 O ( 0.000000, 0.000000, -0.000857) 21 O ( 0.000000, 0.000000, -0.000857) 22 O ( 0.000000, 0.000000, 0.065438) 23 O ( 0.000000, 0.000000, -0.004714) 24 O ( 0.000000, 0.000000, 0.000123) 25 O ( 0.000000, 0.000000, 0.000123) 26 O ( 0.000000, 0.000000, 0.186497) 27 O ( 0.000000, 0.000000, 0.044611) 28 O ( 0.000000, 0.000000, 0.044151) 29 O ( 0.000000, 0.000000, -0.003778) 30 O ( 0.000000, 0.000000, 0.022666) 31 O ( 0.000000, 0.000000, -0.012558) 32 O ( 0.000000, 0.000000, -0.012571) 33 O ( 0.000000, 0.000000, -0.008390) 34 O ( 0.000000, 0.000000, 0.002405) 35 O ( 0.000000, 0.000000, -0.000791) 36 O ( 0.000000, 0.000000, -0.000763) 37 O ( 0.000000, 0.000000, 0.034918) 38 O ( 0.000000, 0.000000, 0.041821) 39 O ( 0.000000, 0.000000, 0.001079) 40 O ( 0.000000, 0.000000, 0.000972) 41 O ( 0.000000, 0.000000, -0.194947) 42 O ( 0.000000, 0.000000, 0.029263) 43 O ( 0.000000, 0.000000, 0.028293) 44 O ( 0.000000, 0.000000, 0.139213) 45 O ( 0.000000, 0.000000, 0.137844) 46 O ( 0.000000, 0.000000, 0.138835) 47 Ru ( 0.000000, 0.000000, -0.172965) 48 Ru ( 0.000000, 0.000000, 0.580525) 49 Ru ( 0.000000, 0.000000, -0.072284) 50 Ru ( 0.000000, 0.000000, 0.067584) 51 Ru ( 0.000000, 0.000000, -0.002741) 52 Ru ( 0.000000, 0.000000, 0.002667) 53 Ru ( 0.000000, 0.000000, -0.036859) 54 Ru ( 0.000000, 0.000000, 0.696310) 55 Ru ( 0.000000, 0.000000, -0.196381) 56 Ru ( 0.000000, 0.000000, 0.564897) 57 Ru ( 0.000000, 0.000000, -0.079396) 58 Ru ( 0.000000, 0.000000, 0.044325) 59 Ru ( 0.000000, 0.000000, -0.170773) 60 Ru ( 0.000000, 0.000000, -0.115690) 61 Ru ( 0.000000, 0.000000, -0.018815) 62 Ru ( 0.000000, 0.000000, -0.198314) 63 Ru ( 0.000000, 0.000000, 0.573077) 64 Ru ( 0.000000, 0.000000, -0.056555) 65 Ru ( 0.000000, 0.000000, 0.008026) 66 Ru ( 0.000000, 0.000000, 0.107512) 67 Ru ( 0.000000, 0.000000, -0.170991) 68 Ru ( 0.000000, 0.000000, -0.714378) 69 O ( 0.000000, 0.000000, -0.036070) 70 O ( 0.000000, 0.000000, -0.046683) 71 Ni ( 0.000000, 0.000000, 1.026079) 72 Ni ( 0.000000, 0.000000, 0.938608) 73 O ( 0.000000, 0.000000, 0.008378) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.908006 Potential: -549.199828 External: +0.000000 XC: -386.745647 Entropy (-ST): -1.589906 Local: +24.102495 -------------------------- Free energy: -523.524880 Extrapolated: -522.729927 Dipole-layer corrected work functions: 5.650460, 6.707926 eV Spin contamination: 2.856117 electrons Fermi level: -6.17919 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27426 0.24042 -6.13684 0.13189 0 341 -6.27055 0.23791 -6.12056 0.11916 0 342 -6.23636 0.21305 -6.05199 0.07297 0 343 -6.19482 0.17966 -6.04926 0.07143 1 340 -6.33122 0.27352 -6.18984 0.17553 1 341 -6.30787 0.26120 -6.11150 0.11232 1 342 -6.27901 0.24357 -6.05046 0.07210 1 343 -6.18325 0.17005 -5.98068 0.04026 No gap Forces in eV/Ang: 0 O 0.00002 -0.00922 -0.31379 1 O 0.00034 -0.01204 0.43577 2 O -0.47093 -0.00046 -0.66830 3 O 0.47066 -0.00059 -0.66839 4 O 0.00293 0.00435 0.00385 5 O 0.00553 0.00802 0.23385 6 O -0.00866 -0.00226 -0.06294 7 O 0.00920 -0.00154 -0.06091 8 O -0.00077 0.01798 -0.00861 9 O -0.00437 0.01056 -0.00968 10 O -0.00289 0.00781 0.00208 11 O -0.00220 0.01552 0.00445 12 O 0.00488 0.00065 -0.00131 13 O 0.00377 0.01157 0.01677 14 O 0.00023 0.00720 -0.35461 15 O -0.00035 0.01382 0.42498 16 O -0.46263 -0.00311 -0.66865 17 O 0.46236 -0.00306 -0.66879 18 O -0.00272 -0.00416 0.00657 19 O 0.00725 -0.08324 0.40504 20 O -0.04398 0.00367 -0.04887 21 O 0.04407 0.00340 -0.04668 22 O 0.00428 -0.01705 0.00401 23 O -0.00478 0.00202 -0.00741 24 O -0.01431 -0.00367 -0.00211 25 O 0.00192 0.00098 0.00560 26 O 0.01002 0.01379 -0.00050 27 O 0.02007 0.00495 0.01601 28 O -0.02467 0.01605 0.06131 29 O 0.00041 -0.00915 -0.35877 30 O -0.00047 -0.00628 0.40366 31 O -0.47315 0.00364 -0.66762 32 O 0.47298 0.00358 -0.66771 33 O -0.00111 0.00454 0.00907 34 O 0.00599 0.00843 0.55046 35 O -0.04139 -0.00674 -0.05959 36 O 0.04180 -0.00697 -0.05857 37 O -0.00165 0.00219 0.01828 38 O 0.00210 -0.00071 -0.01098 39 O 0.01247 -0.00589 0.00946 40 O -0.01604 -0.00869 -0.00634 41 O -0.00550 -0.00196 0.02773 42 O 0.02118 0.00645 0.00569 43 O -0.02250 0.01696 0.02055 44 O 0.00002 0.00356 1.51172 45 O -0.00006 -0.00238 1.51026 46 O -0.00001 -0.00047 1.52233 47 Ru 0.00016 -0.00430 1.64876 48 Ru 0.00036 0.00952 -2.45953 49 Ru -0.00092 0.02564 0.27909 50 Ru -0.00320 -0.00102 -0.36994 51 Ru -0.00570 -0.00695 -0.00798 52 Ru 0.00105 0.00023 0.01311 53 Ru 0.00050 0.03539 -0.02578 54 Ru 0.00292 -0.01803 -0.02004 55 Ru 0.00028 0.00044 1.65520 56 Ru 0.00046 0.00154 -2.44304 57 Ru 0.00158 -0.03381 0.29344 58 Ru -0.00318 0.05615 -0.35041 59 Ru -0.00051 0.02198 -0.00023 60 Ru -0.00593 -0.00565 0.02599 61 Ru 0.00826 -0.01470 0.02129 62 Ru 0.00012 0.00417 1.65405 63 Ru 0.00029 -0.00958 -2.45090 64 Ru 0.00236 0.01457 0.36891 65 Ru -0.00215 -0.03462 -0.31004 66 Ru -0.00227 -0.00646 0.01254 67 Ru -0.00374 -0.00023 0.00820 68 Ru -0.00611 -0.02532 0.00385 69 O 0.01216 -0.00409 0.03148 70 O 0.00379 -0.00927 0.00352 71 Ni -0.00757 0.00121 0.01718 72 Ni -0.00139 0.03150 -0.00114 73 O -0.01134 0.01553 0.00485 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196266 -0.005489 20.159990 ( 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 -0.003268 0.001462 23.353916 ( 0.0000, 0.0000, 0.0000) 9 O 3.202617 0.000975 22.736149 ( 0.0000, 0.0000, 0.0000) 10 O 1.255008 1.536920 21.391075 ( 0.0000, 0.0000, 0.0000) 11 O 5.139324 1.536501 21.388874 ( 0.0000, 0.0000, 0.0000) 12 O 0.001235 0.018512 25.745052 ( 0.0000, 0.0000, 0.0000) 13 O 4.411727 1.589419 24.657890 ( 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 3.196389 3.107481 20.162032 ( 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 -0.001564 3.018504 23.328975 ( 0.0000, 0.0000, 0.0000) 23 O 3.200322 3.110186 22.707162 ( 0.0000, 0.0000, 0.0000) 24 O 1.240206 4.651716 21.425552 ( 0.0000, 0.0000, 0.0000) 25 O 5.153722 4.651918 21.423962 ( 0.0000, 0.0000, 0.0000) 26 O 0.005122 3.005616 25.860935 ( 0.0000, 0.0000, 0.0000) 27 O 4.416705 4.676741 24.719777 ( 0.0000, 0.0000, 0.0000) 28 O 1.970922 4.676412 24.717124 ( 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 3.195710 6.216977 20.167376 ( 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 -0.003783 6.252800 23.384581 ( 0.0000, 0.0000, 0.0000) 38 O 3.197201 6.214728 22.560828 ( 0.0000, 0.0000, 0.0000) 39 O 1.234227 7.776624 21.410964 ( 0.0000, 0.0000, 0.0000) 40 O 5.159380 7.777263 21.414625 ( 0.0000, 0.0000, 0.0000) 41 O 0.013195 6.369891 25.944026 ( 0.0000, 0.0000, 0.0000) 42 O 4.408742 7.764686 24.698489 ( 0.0000, 0.0000, 0.0000) 43 O 1.984770 7.769777 24.667095 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000635 -0.001249 21.419855 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197534 1.551595 21.466581 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197173 -0.018905 24.887525 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000450 1.605749 24.683661 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000528 3.091033 21.421735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197347 4.630073 21.441616 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193840 3.195403 24.969017 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001135 6.215212 21.454782 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196773 7.800868 21.441242 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000289 7.709263 24.750866 ( 0.0000, 0.0000, 0.0000) 69 O 3.181286 3.034434 26.639861 ( 0.0000, 0.0000, 0.0000) 70 O 3.176666 0.077313 26.576034 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196884 6.211291 24.501703 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002084 4.628812 24.704819 ( 0.0000, 0.0000, 2.8000) 73 O 1.983826 1.584066 24.637431 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:09:58 -2.15 +inf -522.911161 3 1 +3.7296 iter: 2 09:11:04 -2.05 -2.41 -544.965305 3 1 +2.8443 iter: 3 09:12:10 -2.07 -1.46 -522.536821 3 1 +2.9935 iter: 4 09:13:16 -2.81 -2.84 -522.703375 3 1 +3.3093 iter: 5 09:14:23 -3.26 -3.15 -522.728232 3 1 +3.4743 iter: 6 09:15:29 -3.70 -3.12 -522.727781 3 1 +3.4765 iter: 7 09:16:35 -4.20 -3.39 -522.728334 2 1 +3.4891 iter: 8 09:17:41 -4.58 -3.47 -522.754919 3 1 +3.3879 iter: 9 09:18:47 -4.89 -3.01 -522.729304 3 1 +3.4556 iter: 10 09:19:53 -5.03 -3.54 -522.728076 3 1 +3.4847 iter: 11 09:20:59 -5.09 -3.66 -522.728565 2 1 +3.5083 iter: 12 09:22:05 -5.38 -3.53 -522.728624 3 1 +3.4832 iter: 13 09:23:11 -5.64 -3.75 -522.728978 2 1 +3.4856 iter: 14 09:24:17 -5.85 -4.01 -522.728266 2 1 +3.4952 iter: 15 09:25:23 -6.04 -3.86 -522.730496 2 1 +3.4843 iter: 16 09:26:29 -6.62 -4.08 -522.729726 2 1 +3.4833 iter: 17 09:27:35 -6.79 -4.20 -522.729549 2 1 +3.4883 iter: 18 09:28:41 -6.64 -4.20 -522.729810 2 1 +3.4828 iter: 19 09:29:47 -6.86 -4.18 -522.729840 2 1 +3.4872 iter: 20 09:30:53 -6.85 -4.38 -522.729562 2 1 +3.4913 iter: 21 09:31:59 -6.97 -4.31 -522.730199 2 1 +3.4884 iter: 22 09:33:05 -7.04 -4.63 -522.730137 2 1 +3.4875 iter: 23 09:34:11 -7.37 -4.66 -522.730013 2 1 +3.4897 iter: 24 09:35:17 -7.66 -4.74 -522.730203 2 1 +3.4891 Converged after 24 iterations. Dipole moment: (-60.072174, -53.619987, -0.347621) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.485421) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001366) 1 O ( 0.000000, 0.000000, 0.025477) 2 O ( 0.000000, 0.000000, -0.012022) 3 O ( 0.000000, 0.000000, -0.012017) 4 O ( 0.000000, 0.000000, -0.013591) 5 O ( 0.000000, 0.000000, 0.004262) 6 O ( 0.000000, 0.000000, -0.000658) 7 O ( 0.000000, 0.000000, -0.000670) 8 O ( 0.000000, 0.000000, -0.008216) 9 O ( 0.000000, 0.000000, -0.003631) 10 O ( 0.000000, 0.000000, -0.001054) 11 O ( 0.000000, 0.000000, -0.001165) 12 O ( 0.000000, 0.000000, 0.030939) 13 O ( 0.000000, 0.000000, 0.006941) 14 O ( 0.000000, 0.000000, -0.003339) 15 O ( 0.000000, 0.000000, 0.024621) 16 O ( 0.000000, 0.000000, -0.012566) 17 O ( 0.000000, 0.000000, -0.012573) 18 O ( 0.000000, 0.000000, -0.011691) 19 O ( 0.000000, 0.000000, -0.000728) 20 O ( 0.000000, 0.000000, -0.000790) 21 O ( 0.000000, 0.000000, -0.000807) 22 O ( 0.000000, 0.000000, 0.068280) 23 O ( 0.000000, 0.000000, -0.005363) 24 O ( 0.000000, 0.000000, 0.000460) 25 O ( 0.000000, 0.000000, 0.000517) 26 O ( 0.000000, 0.000000, 0.186646) 27 O ( 0.000000, 0.000000, 0.045252) 28 O ( 0.000000, 0.000000, 0.045308) 29 O ( 0.000000, 0.000000, -0.003738) 30 O ( 0.000000, 0.000000, 0.022750) 31 O ( 0.000000, 0.000000, -0.012451) 32 O ( 0.000000, 0.000000, -0.012452) 33 O ( 0.000000, 0.000000, -0.008373) 34 O ( 0.000000, 0.000000, 0.002484) 35 O ( 0.000000, 0.000000, -0.000747) 36 O ( 0.000000, 0.000000, -0.000736) 37 O ( 0.000000, 0.000000, 0.036145) 38 O ( 0.000000, 0.000000, 0.041394) 39 O ( 0.000000, 0.000000, 0.001161) 40 O ( 0.000000, 0.000000, 0.001107) 41 O ( 0.000000, 0.000000, -0.190851) 42 O ( 0.000000, 0.000000, 0.030287) 43 O ( 0.000000, 0.000000, 0.028909) 44 O ( 0.000000, 0.000000, 0.138979) 45 O ( 0.000000, 0.000000, 0.137669) 46 O ( 0.000000, 0.000000, 0.138737) 47 Ru ( 0.000000, 0.000000, -0.170211) 48 Ru ( 0.000000, 0.000000, 0.578109) 49 Ru ( 0.000000, 0.000000, -0.071282) 50 Ru ( 0.000000, 0.000000, 0.067079) 51 Ru ( 0.000000, 0.000000, -0.007329) 52 Ru ( 0.000000, 0.000000, 0.003187) 53 Ru ( 0.000000, 0.000000, -0.040559) 54 Ru ( 0.000000, 0.000000, 0.686512) 55 Ru ( 0.000000, 0.000000, -0.193664) 56 Ru ( 0.000000, 0.000000, 0.562790) 57 Ru ( 0.000000, 0.000000, -0.077847) 58 Ru ( 0.000000, 0.000000, 0.043791) 59 Ru ( 0.000000, 0.000000, -0.162791) 60 Ru ( 0.000000, 0.000000, -0.123394) 61 Ru ( 0.000000, 0.000000, -0.021947) 62 Ru ( 0.000000, 0.000000, -0.195914) 63 Ru ( 0.000000, 0.000000, 0.570371) 64 Ru ( 0.000000, 0.000000, -0.056116) 65 Ru ( 0.000000, 0.000000, 0.008443) 66 Ru ( 0.000000, 0.000000, 0.117312) 67 Ru ( 0.000000, 0.000000, -0.171868) 68 Ru ( 0.000000, 0.000000, -0.710094) 69 O ( 0.000000, 0.000000, -0.036965) 70 O ( 0.000000, 0.000000, -0.048933) 71 Ni ( 0.000000, 0.000000, 1.039288) 72 Ni ( 0.000000, 0.000000, 0.962376) 73 O ( 0.000000, 0.000000, 0.007496) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.308270 Potential: -548.755828 External: +0.000000 XC: -386.588675 Entropy (-ST): -1.587344 Local: +24.099701 -------------------------- Free energy: -523.523875 Extrapolated: -522.730203 Dipole-layer corrected work functions: 5.651217, 6.705868 eV Spin contamination: 2.850565 electrons Fermi level: -6.17854 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27444 0.24097 -6.13538 0.13125 0 341 -6.27255 0.23971 -6.12036 0.11951 0 342 -6.24473 0.21990 -6.05123 0.07291 0 343 -6.19354 0.17914 -6.04735 0.07072 1 340 -6.33251 0.27447 -6.18877 0.17519 1 341 -6.31653 0.26632 -6.10956 0.11136 1 342 -6.27979 0.24450 -6.04992 0.07217 1 343 -6.18348 0.17078 -5.97740 0.03934 No gap Forces in eV/Ang: 0 O -0.00020 -0.01115 -0.31372 1 O 0.00094 -0.01125 0.43778 2 O -0.46932 -0.00044 -0.67036 3 O 0.46929 -0.00058 -0.67026 4 O 0.01170 0.01851 0.01990 5 O -0.00028 -0.00937 0.21692 6 O -0.00953 -0.00371 -0.05832 7 O 0.00853 -0.00324 -0.05971 8 O 0.00671 0.02149 0.05592 9 O -0.00744 -0.00541 0.00703 10 O -0.01131 0.01204 0.07351 11 O 0.02631 0.02554 0.08546 12 O 0.00841 0.00722 -0.00209 13 O 0.02802 -0.02553 0.00283 14 O -0.00004 0.00759 -0.35631 15 O 0.00070 0.01299 0.42595 16 O -0.46120 -0.00329 -0.67061 17 O 0.46122 -0.00315 -0.67046 18 O 0.00749 -0.00958 0.05384 19 O 0.00201 -0.07322 0.37906 20 O -0.04323 0.00555 -0.04913 21 O 0.04139 0.00507 -0.05125 22 O -0.00920 -0.07191 -0.01156 23 O -0.01086 0.01115 0.01176 24 O -0.01672 0.00411 -0.02035 25 O 0.02086 0.00123 -0.01976 26 O 0.04247 0.05006 0.00392 27 O 0.00141 -0.01877 0.03875 28 O 0.03736 0.01239 0.00227 29 O 0.00012 -0.01127 -0.35845 30 O 0.00071 -0.00618 0.40616 31 O -0.47167 0.00361 -0.66959 32 O 0.47167 0.00352 -0.66949 33 O 0.00541 -0.00156 0.01359 34 O -0.00046 -0.00466 0.58903 35 O -0.04145 -0.00900 -0.06043 36 O 0.04025 -0.00856 -0.06294 37 O 0.00759 0.01992 -0.04372 38 O 0.00918 0.00916 -0.02325 39 O 0.01739 0.00514 0.01260 40 O -0.02060 -0.00236 -0.03143 41 O -0.03079 0.00019 -0.00599 42 O 0.02270 -0.00014 0.00587 43 O 0.00374 0.00958 0.06139 44 O 0.00017 0.00283 1.50793 45 O 0.00001 -0.00186 1.50653 46 O 0.00007 -0.00029 1.51814 47 Ru -0.00008 -0.00442 1.64343 48 Ru -0.00035 0.01017 -2.46181 49 Ru -0.00400 0.01902 0.28490 50 Ru 0.00073 -0.00824 -0.37467 51 Ru -0.00140 0.00393 -0.03361 52 Ru -0.00217 0.00995 -0.02209 53 Ru -0.02122 0.06790 -0.02285 54 Ru -0.00699 -0.01710 -0.01110 55 Ru 0.00016 0.00058 1.65034 56 Ru -0.00040 0.00106 -2.44558 57 Ru -0.00306 -0.03020 0.28559 58 Ru 0.00123 0.07454 -0.34439 59 Ru -0.00063 0.03160 0.04325 60 Ru -0.00819 -0.00777 0.01008 61 Ru 0.00660 -0.00282 0.02884 62 Ru -0.00006 0.00410 1.64940 63 Ru -0.00037 -0.00959 -2.45174 64 Ru -0.00366 0.01732 0.38038 65 Ru 0.00286 -0.03987 -0.30196 66 Ru 0.00264 0.00260 -0.02141 67 Ru 0.00073 0.00864 -0.00814 68 Ru -0.00884 0.02007 0.01971 69 O 0.01066 -0.00503 -0.01242 70 O 0.00629 -0.02658 -0.03549 71 Ni -0.01895 -0.02153 0.02665 72 Ni 0.00469 0.01076 -0.02480 73 O -0.03121 0.02192 -0.00548 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197197 -0.003726 20.160296 ( 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 -0.003339 0.000395 23.356122 ( 0.0000, 0.0000, 0.0000) 9 O 3.202684 -0.000653 22.736511 ( 0.0000, 0.0000, 0.0000) 10 O 1.255248 1.537703 21.396379 ( 0.0000, 0.0000, 0.0000) 11 O 5.141001 1.537327 21.394075 ( 0.0000, 0.0000, 0.0000) 12 O 0.001019 0.016710 25.747316 ( 0.0000, 0.0000, 0.0000) 13 O 4.411752 1.586112 24.655547 ( 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 3.197522 3.106698 20.163585 ( 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 -0.003470 3.016548 23.329231 ( 0.0000, 0.0000, 0.0000) 23 O 3.200876 3.110521 22.707514 ( 0.0000, 0.0000, 0.0000) 24 O 1.240886 4.652239 21.423339 ( 0.0000, 0.0000, 0.0000) 25 O 5.154982 4.652679 21.421098 ( 0.0000, 0.0000, 0.0000) 26 O 0.004247 3.009994 25.857581 ( 0.0000, 0.0000, 0.0000) 27 O 4.416789 4.675677 24.715713 ( 0.0000, 0.0000, 0.0000) 28 O 1.972194 4.675440 24.707881 ( 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 3.197169 6.217177 20.167218 ( 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 -0.003543 6.252603 23.379692 ( 0.0000, 0.0000, 0.0000) 38 O 3.198525 6.215744 22.559421 ( 0.0000, 0.0000, 0.0000) 39 O 1.235557 7.777748 21.410567 ( 0.0000, 0.0000, 0.0000) 40 O 5.159953 7.777908 21.411622 ( 0.0000, 0.0000, 0.0000) 41 O 0.012369 6.363265 25.935714 ( 0.0000, 0.0000, 0.0000) 42 O 4.409125 7.763015 24.699514 ( 0.0000, 0.0000, 0.0000) 43 O 1.984736 7.768393 24.670314 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000232 -0.000602 21.419953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198471 1.551686 21.466679 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195921 -0.018920 24.885586 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000747 1.603887 24.684868 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000148 3.092196 21.423882 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198292 4.630835 21.440808 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193725 3.194406 24.961991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000100 6.215811 21.451571 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197934 7.801557 21.440496 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000286 7.709008 24.749020 ( 0.0000, 0.0000, 0.0000) 69 O 3.179341 3.033374 26.632661 ( 0.0000, 0.0000, 0.0000) 70 O 3.175979 0.075492 26.573915 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196787 6.209905 24.501045 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001856 4.628653 24.696211 ( 0.0000, 0.0000, 2.8000) 73 O 1.981613 1.582402 24.634893 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:37:38 -2.78 +inf -522.809847 3 1 +3.3229 iter: 2 09:38:45 -2.75 -2.78 -526.954418 3 1 +3.4869 iter: 3 09:39:51 -2.79 -1.74 -522.740827 3 1 +3.3205 iter: 4 09:40:57 -3.38 -2.76 -522.752089 3 1 +3.3951 iter: 5 09:42:04 -3.89 -3.10 -522.758137 3 1 +3.3678 iter: 6 09:43:10 -4.35 -3.03 -522.733063 3 1 +3.4816 iter: 7 09:44:16 -4.99 -3.46 -522.733776 2 1 +3.5033 iter: 8 09:45:23 -5.09 -3.51 -522.731477 3 1 +3.4764 iter: 9 09:46:29 -5.65 -3.76 -522.731372 2 1 +3.4746 iter: 10 09:47:35 -5.88 -3.86 -522.732107 2 1 +3.4833 iter: 11 09:48:41 -6.20 -3.83 -522.730882 2 1 +3.4848 iter: 12 09:49:48 -5.78 -3.88 -522.738719 2 1 +3.4352 iter: 13 09:50:54 -5.80 -3.37 -522.733381 2 1 +3.4501 iter: 14 09:52:01 -5.90 -3.73 -522.731601 2 1 +3.4676 iter: 15 09:53:07 -6.17 -4.19 -522.731990 2 1 +3.4686 iter: 16 09:54:13 -6.58 -4.14 -522.731799 2 1 +3.4732 iter: 17 09:55:19 -6.92 -4.44 -522.731742 2 1 +3.4715 iter: 18 09:56:25 -7.21 -4.34 -522.731671 2 1 +3.4750 iter: 19 09:57:31 -7.46 -4.61 -522.732051 2 1 +3.4728 Converged after 19 iterations. Dipole moment: (-59.906239, -53.361525, -0.349374) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.476171) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001354) 1 O ( 0.000000, 0.000000, 0.025495) 2 O ( 0.000000, 0.000000, -0.012107) 3 O ( 0.000000, 0.000000, -0.012105) 4 O ( 0.000000, 0.000000, -0.013578) 5 O ( 0.000000, 0.000000, 0.004193) 6 O ( 0.000000, 0.000000, -0.000673) 7 O ( 0.000000, 0.000000, -0.000672) 8 O ( 0.000000, 0.000000, -0.008233) 9 O ( 0.000000, 0.000000, -0.003573) 10 O ( 0.000000, 0.000000, -0.001038) 11 O ( 0.000000, 0.000000, -0.001134) 12 O ( 0.000000, 0.000000, 0.031104) 13 O ( 0.000000, 0.000000, 0.007166) 14 O ( 0.000000, 0.000000, -0.003389) 15 O ( 0.000000, 0.000000, 0.024618) 16 O ( 0.000000, 0.000000, -0.012668) 17 O ( 0.000000, 0.000000, -0.012678) 18 O ( 0.000000, 0.000000, -0.011693) 19 O ( 0.000000, 0.000000, -0.000783) 20 O ( 0.000000, 0.000000, -0.000799) 21 O ( 0.000000, 0.000000, -0.000809) 22 O ( 0.000000, 0.000000, 0.067449) 23 O ( 0.000000, 0.000000, -0.005213) 24 O ( 0.000000, 0.000000, 0.000446) 25 O ( 0.000000, 0.000000, 0.000474) 26 O ( 0.000000, 0.000000, 0.186332) 27 O ( 0.000000, 0.000000, 0.045405) 28 O ( 0.000000, 0.000000, 0.045391) 29 O ( 0.000000, 0.000000, -0.003813) 30 O ( 0.000000, 0.000000, 0.022774) 31 O ( 0.000000, 0.000000, -0.012533) 32 O ( 0.000000, 0.000000, -0.012537) 33 O ( 0.000000, 0.000000, -0.008488) 34 O ( 0.000000, 0.000000, 0.002354) 35 O ( 0.000000, 0.000000, -0.000748) 36 O ( 0.000000, 0.000000, -0.000731) 37 O ( 0.000000, 0.000000, 0.036329) 38 O ( 0.000000, 0.000000, 0.041441) 39 O ( 0.000000, 0.000000, 0.001122) 40 O ( 0.000000, 0.000000, 0.001051) 41 O ( 0.000000, 0.000000, -0.192140) 42 O ( 0.000000, 0.000000, 0.029973) 43 O ( 0.000000, 0.000000, 0.028809) 44 O ( 0.000000, 0.000000, 0.139424) 45 O ( 0.000000, 0.000000, 0.138130) 46 O ( 0.000000, 0.000000, 0.139179) 47 Ru ( 0.000000, 0.000000, -0.170901) 48 Ru ( 0.000000, 0.000000, 0.579664) 49 Ru ( 0.000000, 0.000000, -0.071706) 50 Ru ( 0.000000, 0.000000, 0.067210) 51 Ru ( 0.000000, 0.000000, -0.009864) 52 Ru ( 0.000000, 0.000000, 0.003866) 53 Ru ( 0.000000, 0.000000, -0.040352) 54 Ru ( 0.000000, 0.000000, 0.685233) 55 Ru ( 0.000000, 0.000000, -0.194782) 56 Ru ( 0.000000, 0.000000, 0.564286) 57 Ru ( 0.000000, 0.000000, -0.077989) 58 Ru ( 0.000000, 0.000000, 0.043322) 59 Ru ( 0.000000, 0.000000, -0.161956) 60 Ru ( 0.000000, 0.000000, -0.125934) 61 Ru ( 0.000000, 0.000000, -0.022147) 62 Ru ( 0.000000, 0.000000, -0.197154) 63 Ru ( 0.000000, 0.000000, 0.571953) 64 Ru ( 0.000000, 0.000000, -0.056337) 65 Ru ( 0.000000, 0.000000, 0.008591) 66 Ru ( 0.000000, 0.000000, 0.118552) 67 Ru ( 0.000000, 0.000000, -0.171712) 68 Ru ( 0.000000, 0.000000, -0.711161) 69 O ( 0.000000, 0.000000, -0.037426) 70 O ( 0.000000, 0.000000, -0.048864) 71 Ni ( 0.000000, 0.000000, 1.039261) 72 Ni ( 0.000000, 0.000000, 0.961282) 73 O ( 0.000000, 0.000000, 0.007716) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.677733 Potential: -549.024980 External: +0.000000 XC: -386.685775 Entropy (-ST): -1.587580 Local: +24.094761 -------------------------- Free energy: -523.525841 Extrapolated: -522.732051 Dipole-layer corrected work functions: 5.649680, 6.709652 eV Spin contamination: 2.859833 electrons Fermi level: -6.17967 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27486 0.24050 -6.13720 0.13180 0 341 -6.27295 0.23922 -6.12090 0.11906 0 342 -6.24241 0.21730 -6.05288 0.07321 0 343 -6.19486 0.17930 -6.04902 0.07103 1 340 -6.33293 0.27413 -6.19030 0.17552 1 341 -6.31400 0.26434 -6.11144 0.11192 1 342 -6.28062 0.24431 -6.05151 0.07243 1 343 -6.18472 0.17088 -5.97944 0.03966 No gap Forces in eV/Ang: 0 O -0.00007 -0.00961 -0.31335 1 O 0.00050 -0.01171 0.43536 2 O -0.47050 -0.00037 -0.66815 3 O 0.47036 -0.00051 -0.66816 4 O 0.00473 0.00952 0.00716 5 O 0.00302 0.00113 0.22461 6 O -0.00911 -0.00272 -0.06000 7 O 0.00883 -0.00217 -0.05929 8 O 0.00235 0.01155 0.01857 9 O -0.00498 0.00166 0.00211 10 O -0.00527 0.00495 0.02123 11 O 0.00570 0.01126 0.02777 12 O 0.00365 -0.00169 -0.00180 13 O 0.01230 0.00028 0.01205 14 O 0.00011 0.00735 -0.35575 15 O 0.00010 0.01367 0.42414 16 O -0.46227 -0.00312 -0.66847 17 O 0.46216 -0.00303 -0.66846 18 O -0.00008 -0.00196 0.01664 19 O 0.00495 -0.07878 0.39571 20 O -0.04408 0.00433 -0.04826 21 O 0.04320 0.00404 -0.04756 22 O 0.00004 -0.03037 -0.00445 23 O -0.00669 0.00823 -0.00022 24 O -0.00469 0.00260 -0.00578 25 O 0.00522 0.00126 -0.00112 26 O 0.02630 0.02832 -0.02718 27 O -0.00256 -0.00336 0.01491 28 O 0.02161 0.01488 0.00942 29 O 0.00024 -0.01055 -0.35786 30 O 0.00004 -0.00646 0.40353 31 O -0.47273 0.00348 -0.66749 32 O 0.47265 0.00341 -0.66749 33 O -0.00052 0.00056 0.00399 34 O 0.00392 0.00174 0.56243 35 O -0.04183 -0.00771 -0.05951 36 O 0.04133 -0.00763 -0.05919 37 O 0.00315 0.01120 -0.01482 38 O 0.00471 0.00271 -0.00028 39 O 0.00659 0.00207 0.00939 40 O -0.00225 -0.00064 -0.01465 41 O -0.00064 0.00293 0.00268 42 O 0.00429 0.00450 0.00011 43 O -0.00252 0.00554 0.02554 44 O 0.00010 0.00326 1.51185 45 O -0.00003 -0.00203 1.51047 46 O 0.00003 -0.00059 1.52239 47 Ru 0.00003 -0.00444 1.64798 48 Ru 0.00006 0.00977 -2.45798 49 Ru -0.00264 0.02211 0.28432 50 Ru -0.00092 -0.00463 -0.36970 51 Ru -0.00123 0.00108 -0.00786 52 Ru -0.00148 0.00520 -0.00490 53 Ru -0.00706 0.02767 -0.01112 54 Ru -0.00172 0.00501 0.00831 55 Ru 0.00020 0.00063 1.65460 56 Ru 0.00005 0.00152 -2.44178 57 Ru -0.00123 -0.03195 0.29704 58 Ru -0.00054 0.06683 -0.34782 59 Ru 0.00165 0.01137 0.00909 60 Ru -0.00539 -0.00548 0.01407 61 Ru 0.00604 0.00280 0.02887 62 Ru 0.00003 0.00412 1.65348 63 Ru -0.00002 -0.00970 -2.44870 64 Ru -0.00153 0.01647 0.37629 65 Ru 0.00079 -0.03884 -0.30754 66 Ru 0.00167 0.00906 -0.00092 67 Ru -0.00222 0.00256 -0.00157 68 Ru -0.00205 -0.00136 0.02124 69 O 0.00830 -0.01266 0.01339 70 O 0.00436 -0.01394 -0.01679 71 Ni -0.00871 -0.00033 0.01921 72 Ni 0.00423 0.00646 -0.00638 73 O -0.01189 0.01646 -0.00009 Writing to Ni-BC2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.317 5.317 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 220.487 220.487 0.6% | Hamiltonian: 9.498 0.005 0.0% | Atomic: 0.008 0.007 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.381 4.381 0.0% | Hartree integrate/restrict: 0.102 0.102 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.379 0.856 0.0% | Communicate bwd 0: 0.282 0.282 0.0% | Communicate bwd 1: 0.326 0.326 0.0% | Communicate fwd 0: 0.255 0.255 0.0% | Communicate fwd 1: 0.325 0.325 0.0% | fft: 0.151 0.151 0.0% | fft2: 0.183 0.183 0.0% | XC 3D grid: 2.605 2.605 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 49.970 4.215 0.0% | LCAO eigensolver: 22.379 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.571 6.571 0.0% | Orbital Layouts: 15.707 15.707 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.081 0.081 0.0% | LCAO to grid: 19.878 19.878 0.1% | Set positions (LCAO WFS): 3.498 2.759 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.383 0.383 0.0% | mktci: 0.350 0.350 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 33391.934 1771.088 5.2% |-| Davidson: 31130.199 5191.462 15.1% |-----| Apply hamiltonian: 726.373 726.373 2.1% || Subspace diag: 4547.556 0.319 0.0% | calc_h_matrix: 1823.095 1244.057 3.6% || Apply hamiltonian: 579.038 579.038 1.7% || diagonalize: 277.361 277.361 0.8% | rotate_psi: 2446.781 2446.781 7.1% |--| calc. matrices: 12951.031 9358.681 27.2% |----------| Apply hamiltonian: 3592.350 3592.350 10.5% |---| diagonalize: 2740.501 2740.501 8.0% |--| rotate_psi: 4973.277 4973.277 14.5% |-----| Density: 71.493 0.016 0.0% | Atomic density matrices: 10.261 10.261 0.0% | Mix: 3.743 3.743 0.0% | Multipole moments: 0.805 0.805 0.0% | Pseudo density: 56.669 56.653 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 331.157 0.196 0.0% | Atomic: 0.272 0.268 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.300 0.300 0.0% | Communicate: 153.835 153.835 0.4% | Hartree integrate/restrict: 3.564 3.564 0.0% | Poisson: 84.037 29.634 0.1% | Communicate bwd 0: 10.167 10.167 0.0% | Communicate bwd 1: 11.712 11.712 0.0% | Communicate fwd 0: 9.271 9.271 0.0% | Communicate fwd 1: 11.495 11.495 0.0% | fft: 5.340 5.340 0.0% | fft2: 6.418 6.418 0.0% | XC 3D grid: 88.659 88.659 0.3% | vbar: 0.293 0.293 0.0% | Orthonormalize: 87.997 0.020 0.0% | calc_s_matrix: 15.825 15.825 0.0% | inverse-cholesky: 38.228 38.228 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 33.922 33.922 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 676.047 676.047 2.0% || ------------------------------------------------------------------- Total: 34353.274 100.0% Memory usage: 502.13 MiB Date: Thu Jun 9 09:57:50 2022