___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node424.cluster Date: Fri Jun 10 14:19:51 2022 Arch: x86_64 Pid: 5811 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: -2810497.861378 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.51 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 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: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 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: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193685 -0.006477 20.163190 ( 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 0.059236 -0.013620 23.381415 ( 0.0000, 0.0000, 0.0000) 9 O 3.201808 -0.011589 22.745927 ( 0.0000, 0.0000, 0.0000) 10 O 1.232062 1.542560 21.435153 ( 0.0000, 0.0000, 0.0000) 11 O 5.153300 1.537921 21.437517 ( 0.0000, 0.0000, 0.0000) 12 O 0.111659 -0.003553 25.763241 ( 0.0000, 0.0000, 0.0000) 13 O 4.489956 1.496548 24.750215 ( 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 3.193465 3.081674 20.160949 ( 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 -0.008313 3.121410 23.380294 ( 0.0000, 0.0000, 0.0000) 23 O 3.162423 3.101132 22.601563 ( 0.0000, 0.0000, 0.0000) 24 O 1.234450 4.653132 21.400000 ( 0.0000, 0.0000, 0.0000) 25 O 5.133292 4.652355 21.406876 ( 0.0000, 0.0000, 0.0000) 26 O 0.055095 3.140838 25.805608 ( 0.0000, 0.0000, 0.0000) 27 O 4.098826 4.658869 24.826401 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193588 6.222954 20.159897 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008980 6.184581 23.382813 ( 0.0000, 0.0000, 0.0000) 37 O 3.160271 6.205530 22.600178 ( 0.0000, 0.0000, 0.0000) 38 O 1.232245 7.760376 21.432940 ( 0.0000, 0.0000, 0.0000) 39 O 5.152488 7.765668 21.432049 ( 0.0000, 0.0000, 0.0000) 40 O 0.059817 6.169694 25.800660 ( 0.0000, 0.0000, 0.0000) 41 O 4.488175 7.820397 24.756010 ( 0.0000, 0.0000, 0.0000) 42 O 2.048403 7.726941 24.742921 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000551 -0.010350 21.450103 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190308 1.509413 21.462057 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.266924 -0.004348 25.001859 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059439 1.619040 24.738520 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.010805 3.104698 21.439493 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185582 4.652650 21.402818 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011114 6.202667 21.440602 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.190032 7.794951 21.458577 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.059888 7.696366 24.739571 ( 0.0000, 0.0000, 0.0000) 67 O 3.165570 0.014709 26.688374 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.247108 6.229029 24.475884 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.247596 3.085470 24.476687 ( 0.0000, 0.0000, 2.8000) 70 O 2.047221 1.586269 24.726915 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.215046 4.654649 24.615753 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:21:52 +0.45 +inf -642.779728 3 1 +0.5429 iter: 2 14:22:55 -0.19 -1.12 -674.821275 38 1 +0.1082 iter: 3 14:23:58 -0.16 -1.09 -839.081477 4 1 +6.4680 iter: 4 14:25:01 -0.82 -0.88 -581.171443 37 1 +2.5327 iter: 5 14:26:04 -0.52 -1.17 -581.708222 34 1 +1.0759 iter: 6 14:27:07 -0.49 -1.22 -576.707310 37 1 +0.0621 iter: 7 14:28:10 -1.32 -1.22 -510.510309 36 1 +3.7130 iter: 8 14:29:13 -1.55 -1.49 -520.148296 3 1 +7.0464 iter: 9 14:30:17 -1.86 -1.41 -508.900442 4 1 +3.1010 iter: 10 14:31:20 -1.98 -1.54 -510.359115 4 1 +2.8319 iter: 11 14:32:22 -2.14 -1.54 -510.550202 3 1 +2.7591 iter: 12 14:33:26 -2.09 -1.59 -512.770180 36 1 +2.8128 iter: 13 14:34:29 -2.14 -1.55 -516.525431 4 1 +5.6482 iter: 14 14:35:31 -2.24 -1.54 -509.275317 4 1 +3.1932 iter: 15 14:36:35 -2.26 -1.69 -507.513354 3 1 +3.5408 iter: 16 14:37:37 -1.98 -1.88 -518.905500 3 1 +2.7924 iter: 17 14:38:40 -2.18 -1.54 -507.829871 4 1 +3.0656 iter: 18 14:39:43 -2.69 -1.92 -507.783578 3 1 +2.9484 iter: 19 14:40:46 -2.37 -2.02 -510.117801 3 1 +4.2892 iter: 20 14:41:49 -2.35 -1.91 -507.743079 4 1 +3.0244 iter: 21 14:42:52 -2.82 -2.24 -508.350920 3 1 +2.8826 iter: 22 14:43:56 -3.29 -2.10 -507.650543 3 1 +2.9871 iter: 23 14:44:59 -3.33 -2.40 -507.586267 3 1 +3.1340 iter: 24 14:46:02 -3.73 -2.56 -507.569453 3 1 +3.1324 iter: 25 14:47:05 -3.73 -2.64 -507.630644 3 1 +3.0963 iter: 26 14:48:08 -3.75 -2.57 -507.617894 3 1 +3.0846 iter: 27 14:49:11 -3.78 -2.68 -507.603828 3 1 +3.0854 iter: 28 14:50:13 -3.84 -2.79 -507.639334 3 1 +2.9553 iter: 29 14:51:17 -3.97 -2.58 -507.589486 3 1 +3.0125 iter: 30 14:52:20 -4.02 -2.97 -507.634802 3 1 +3.0192 iter: 31 14:53:22 -4.11 -2.83 -507.602961 2 1 +2.9626 iter: 32 14:54:26 -4.64 -3.03 -507.604788 2 1 +2.9463 iter: 33 14:55:29 -4.85 -3.12 -507.610964 2 1 +2.9377 iter: 34 14:56:32 -4.90 -3.11 -507.615224 2 1 +2.9241 iter: 35 14:57:35 -4.90 -3.23 -507.617924 3 1 +2.8966 iter: 36 14:58:38 -4.45 -3.30 -507.702792 2 1 +2.8728 iter: 37 14:59:41 -4.40 -2.72 -507.620029 2 1 +2.8859 iter: 38 15:00:44 -5.05 -3.48 -507.622893 2 1 +2.8784 iter: 39 15:01:47 -5.20 -3.53 -507.635465 3 1 +2.8792 iter: 40 15:02:50 -5.50 -3.34 -507.634112 2 1 +2.8699 iter: 41 15:03:53 -5.50 -3.53 -507.633095 2 1 +2.8617 iter: 42 15:04:56 -5.73 -3.87 -507.634804 2 1 +2.8596 iter: 43 15:05:59 -5.69 -3.71 -507.637687 3 1 +2.8581 iter: 44 15:07:02 -5.59 -3.87 -507.639333 2 1 +2.8525 iter: 45 15:08:05 -5.62 -4.17 -507.639653 2 1 +2.8551 iter: 46 15:09:08 -5.96 -3.95 -507.640214 2 1 +2.8649 iter: 47 15:10:10 -6.17 -4.07 -507.641287 2 1 +2.8750 iter: 48 15:11:13 -6.34 -4.29 -507.641825 2 1 +2.8815 iter: 49 15:12:16 -6.36 -4.22 -507.642772 2 1 +2.8886 iter: 50 15:13:19 -6.37 -4.36 -507.643465 2 1 +2.8983 iter: 51 15:14:22 -6.47 -4.35 -507.644403 2 1 +2.9080 iter: 52 15:15:25 -6.59 -4.41 -507.644571 2 1 +2.9156 iter: 53 15:16:28 -6.69 -4.39 -507.645037 2 1 +2.9227 iter: 54 15:17:31 -6.44 -4.39 -507.646891 2 1 +2.9342 iter: 55 15:18:34 -6.13 -4.44 -507.648340 2 1 +2.9496 iter: 56 15:19:37 -5.73 -4.39 -507.651068 2 1 +2.9767 iter: 57 15:20:40 -5.37 -4.15 -507.655367 2 1 +3.0166 iter: 58 15:21:43 -5.36 -4.21 -507.657597 2 1 +3.0508 iter: 59 15:22:46 -5.32 -4.36 -507.652813 2 1 +3.0523 iter: 60 15:23:49 -5.88 -4.28 -507.656464 2 1 +3.0507 iter: 61 15:24:52 -5.94 -4.20 -507.659722 2 1 +3.0624 iter: 62 15:25:55 -5.82 -3.89 -507.660635 2 1 +3.0840 iter: 63 15:26:58 -5.77 -4.24 -507.662896 2 1 +3.1054 iter: 64 15:28:01 -5.22 -4.24 -507.652303 2 1 +3.0959 iter: 65 15:29:04 -5.32 -3.78 -507.650269 2 1 +3.0650 iter: 66 15:30:07 -5.47 -4.06 -507.654688 2 1 +3.0610 iter: 67 15:31:10 -5.11 -3.87 -507.664857 2 1 +3.0864 iter: 68 15:32:13 -5.40 -3.77 -507.663134 2 1 +3.1184 iter: 69 15:33:16 -5.55 -4.27 -507.665756 2 1 +3.1392 iter: 70 15:34:19 -5.82 -4.30 -507.665804 2 1 +3.1527 iter: 71 15:35:22 -5.87 -4.26 -507.662852 2 1 +3.1567 iter: 72 15:36:25 -6.28 -4.21 -507.664652 2 1 +3.1670 iter: 73 15:37:28 -6.70 -4.04 -507.664531 2 1 +3.1745 iter: 74 15:38:31 -5.47 -4.10 -507.671145 2 1 +3.2059 iter: 75 15:39:34 -5.46 -4.07 -507.675285 2 1 +3.2242 iter: 76 15:40:37 -5.59 -4.05 -507.675812 2 1 +3.2320 iter: 77 15:41:40 -5.97 -3.81 -507.673513 2 1 +3.2421 iter: 78 15:42:43 -6.25 -4.21 -507.673429 2 1 +3.2572 iter: 79 15:43:47 -6.61 -3.99 -507.674544 2 1 +3.2623 iter: 80 15:44:50 -6.62 -4.08 -507.674063 2 1 +3.2609 iter: 81 15:45:54 -6.95 -4.04 -507.674467 2 1 +3.2623 iter: 82 15:46:57 -6.36 -4.03 -507.676782 2 1 +3.2558 iter: 83 15:48:00 -6.37 -4.20 -507.676921 2 1 +3.2690 iter: 84 15:49:03 -6.36 -4.06 -507.678021 2 1 +3.2761 iter: 85 15:50:07 -6.58 -4.07 -507.677747 2 1 +3.2800 iter: 86 15:51:09 -6.67 -4.04 -507.678868 2 1 +3.2853 iter: 87 15:52:12 -5.61 -4.19 -507.683374 2 1 +3.3064 iter: 88 15:53:15 -5.80 -3.98 -507.683699 2 1 +3.3207 iter: 89 15:54:18 -5.99 -3.89 -507.684000 2 1 +3.3368 iter: 90 15:55:21 -6.22 -3.75 -507.685014 2 1 +3.3466 iter: 91 15:56:24 -5.92 -3.87 -507.689471 2 1 +3.3840 iter: 92 15:57:27 -5.68 -3.98 -507.692916 2 1 +3.4091 iter: 93 15:58:30 -5.66 -4.04 -507.688399 2 1 +3.3991 iter: 94 15:59:33 -5.60 -3.88 -507.695058 2 1 +3.4275 iter: 95 16:00:36 -5.93 -4.16 -507.694942 2 1 +3.4429 iter: 96 16:01:39 -5.95 -4.15 -507.694227 2 1 +3.4703 iter: 97 16:02:42 -5.61 -4.12 -507.700217 2 1 +3.5085 iter: 98 16:03:45 -5.55 -4.24 -507.702490 2 1 +3.5387 iter: 99 16:04:47 -5.38 -3.92 -507.707540 2 1 +3.5775 iter: 100 16:05:50 -5.22 -4.18 -507.711804 2 1 +3.6156 iter: 101 16:06:53 -5.26 -4.09 -507.705752 2 1 +3.5920 iter: 102 16:07:56 -6.04 -3.78 -507.708140 2 1 +3.6036 iter: 103 16:08:59 -6.30 -3.84 -507.707719 2 1 +3.6062 iter: 104 16:10:01 -5.29 -4.02 -507.714689 2 1 +3.6676 iter: 105 16:11:05 -5.19 -3.72 -507.720127 2 1 +3.7137 iter: 106 16:12:07 -5.35 -4.06 -507.718190 2 1 +3.7227 iter: 107 16:13:10 -4.86 -3.90 -507.724921 3 1 +3.7298 iter: 108 16:14:13 -5.03 -4.12 -507.723190 2 1 +3.7248 iter: 109 16:15:16 -5.76 -3.90 -507.724958 2 1 +3.7470 iter: 110 16:16:19 -6.03 -4.05 -507.725675 2 1 +3.7448 iter: 111 16:17:22 -4.93 -4.03 -507.733485 3 1 +3.7349 iter: 112 16:18:25 -5.10 -3.47 -507.730874 2 1 +3.7980 iter: 113 16:19:28 -5.14 -4.05 -507.726955 2 1 +3.7747 iter: 114 16:20:31 -5.41 -3.93 -507.729363 2 1 +3.8039 iter: 115 16:21:33 -5.80 -4.05 -507.728745 2 1 +3.7923 iter: 116 16:22:36 -5.19 -3.79 -507.731769 3 1 +3.8265 iter: 117 16:23:39 -5.35 -4.09 -507.733417 2 1 +3.8366 iter: 118 16:24:46 -5.44 -4.14 -507.736261 2 1 +3.8341 iter: 119 16:25:49 -5.12 -3.81 -507.730817 2 1 +3.8038 iter: 120 16:26:51 -5.50 -4.09 -507.730203 2 1 +3.7838 iter: 121 16:27:54 -5.82 -4.22 -507.730459 2 1 +3.7671 iter: 122 16:28:57 -5.97 -4.47 -507.729128 2 1 +3.7487 iter: 123 16:30:00 -6.37 -4.48 -507.729550 2 1 +3.7436 iter: 124 16:31:03 -6.63 -4.62 -507.729623 2 1 +3.7334 iter: 125 16:32:06 -6.90 -4.60 -507.729249 2 1 +3.7290 iter: 126 16:33:09 -6.97 -4.60 -507.729630 2 1 +3.7188 iter: 127 16:34:12 -6.78 -4.75 -507.730021 2 1 +3.7106 iter: 128 16:35:15 -6.54 -4.86 -507.730890 2 1 +3.7051 iter: 129 16:36:18 -6.59 -4.79 -507.730930 2 1 +3.7027 iter: 130 16:37:21 -6.71 -4.80 -507.731391 2 1 +3.7011 iter: 131 16:38:24 -6.96 -4.90 -507.731394 2 1 +3.6947 iter: 132 16:39:27 -7.17 -4.82 -507.731192 2 1 +3.6990 iter: 133 16:40:30 -7.65 -4.75 -507.731160 2 1 +3.7010 Converged after 133 iterations. Dipole moment: (-69.660632, -46.108917, -0.277110) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.713006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002379) 1 O ( 0.000000, 0.000000, 0.024333) 2 O ( 0.000000, 0.000000, -0.003564) 3 O ( 0.000000, 0.000000, -0.003313) 4 O ( 0.000000, 0.000000, -0.017656) 5 O ( 0.000000, 0.000000, -0.002762) 6 O ( 0.000000, 0.000000, 0.000196) 7 O ( 0.000000, 0.000000, -0.000360) 8 O ( 0.000000, 0.000000, 0.011469) 9 O ( 0.000000, 0.000000, 0.000052) 10 O ( 0.000000, 0.000000, 0.001761) 11 O ( 0.000000, 0.000000, -0.000844) 12 O ( 0.000000, 0.000000, -0.005515) 13 O ( 0.000000, 0.000000, 0.067475) 14 O ( 0.000000, 0.000000, 0.002386) 15 O ( 0.000000, 0.000000, 0.024156) 16 O ( 0.000000, 0.000000, -0.004153) 17 O ( 0.000000, 0.000000, -0.003939) 18 O ( 0.000000, 0.000000, -0.003888) 19 O ( 0.000000, 0.000000, -0.000799) 20 O ( 0.000000, 0.000000, -0.000379) 21 O ( 0.000000, 0.000000, -0.000516) 22 O ( 0.000000, 0.000000, 0.006378) 23 O ( 0.000000, 0.000000, 0.035388) 24 O ( 0.000000, 0.000000, -0.003237) 25 O ( 0.000000, 0.000000, -0.004298) 26 O ( 0.000000, 0.000000, -0.063554) 27 O ( 0.000000, 0.000000, 0.142918) 28 O ( 0.000000, 0.000000, 0.002395) 29 O ( 0.000000, 0.000000, 0.024220) 30 O ( 0.000000, 0.000000, -0.003569) 31 O ( 0.000000, 0.000000, -0.003322) 32 O ( 0.000000, 0.000000, -0.004071) 33 O ( 0.000000, 0.000000, -0.000804) 34 O ( 0.000000, 0.000000, 0.000137) 35 O ( 0.000000, 0.000000, -0.000423) 36 O ( 0.000000, 0.000000, 0.005805) 37 O ( 0.000000, 0.000000, 0.036107) 38 O ( 0.000000, 0.000000, 0.001807) 39 O ( 0.000000, 0.000000, -0.000794) 40 O ( 0.000000, 0.000000, -0.064791) 41 O ( 0.000000, 0.000000, 0.067084) 42 O ( 0.000000, 0.000000, 0.023069) 43 O ( 0.000000, 0.000000, 0.118094) 44 O ( 0.000000, 0.000000, 0.124369) 45 O ( 0.000000, 0.000000, 0.124256) 46 Ru ( 0.000000, 0.000000, -0.034548) 47 Ru ( 0.000000, 0.000000, 0.469977) 48 Ru ( 0.000000, 0.000000, -0.037024) 49 Ru ( 0.000000, 0.000000, 0.012294) 50 Ru ( 0.000000, 0.000000, 0.075056) 51 Ru ( 0.000000, 0.000000, -0.059374) 52 Ru ( 0.000000, 0.000000, -0.018272) 53 Ru ( 0.000000, 0.000000, -0.209716) 54 Ru ( 0.000000, 0.000000, -0.069901) 55 Ru ( 0.000000, 0.000000, 0.544203) 56 Ru ( 0.000000, 0.000000, -0.049906) 57 Ru ( 0.000000, 0.000000, 0.023746) 58 Ru ( 0.000000, 0.000000, -0.009367) 59 Ru ( 0.000000, 0.000000, -0.108076) 60 Ru ( 0.000000, 0.000000, -0.070004) 61 Ru ( 0.000000, 0.000000, 0.469482) 62 Ru ( 0.000000, 0.000000, -0.049129) 63 Ru ( 0.000000, 0.000000, 0.012116) 64 Ru ( 0.000000, 0.000000, -0.009343) 65 Ru ( 0.000000, 0.000000, -0.057141) 66 Ru ( 0.000000, 0.000000, -0.218750) 67 O ( 0.000000, 0.000000, -0.055761) 68 Ni ( 0.000000, 0.000000, 0.947225) 69 Ni ( 0.000000, 0.000000, 0.943631) 70 O ( 0.000000, 0.000000, 0.023124) 71 Ni ( 0.000000, 0.000000, 0.324440) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.973187 Potential: -536.673822 External: +0.000000 XC: -380.548888 Entropy (-ST): -1.695426 Local: +23.366076 -------------------------- Free energy: -508.578874 Extrapolated: -507.731160 Dipole-layer corrected work functions: 5.652132, 6.492859 eV Spin contamination: 1.582358 electrons Fermi level: -6.07250 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.26348 0.29033 -6.02732 0.12965 0 335 -6.16917 0.24149 -6.00130 0.10972 0 336 -6.13597 0.21786 -5.98577 0.09861 0 337 -6.06800 0.16292 -5.95214 0.07695 1 334 -6.22876 0.27558 -6.04838 0.14667 1 335 -6.19244 0.25614 -6.00109 0.10957 1 336 -6.16959 0.24177 -5.96176 0.08279 1 337 -6.10646 0.19471 -5.94207 0.07115 No gap Forces in eV/Ang: 0 O -0.00300 -0.00608 -0.32173 1 O 0.00447 0.00206 0.42799 2 O -0.46693 -0.00043 -0.66754 3 O 0.46868 -0.00224 -0.66791 4 O 0.01108 -0.00239 -0.04533 5 O -0.02768 -0.02945 0.49087 6 O -0.01452 -0.00436 -0.06139 7 O 0.01776 -0.00261 -0.07498 8 O -0.00509 0.00297 0.01752 9 O 0.00104 0.00285 0.02192 10 O -0.00880 -0.00407 -0.01845 11 O -0.01048 -0.00768 -0.01803 12 O -0.06708 -0.01124 0.01737 13 O -0.00515 0.02873 -0.04272 14 O 0.00288 0.01387 -0.34011 15 O -0.00233 0.00465 0.41150 16 O -0.47611 -0.00011 -0.67064 17 O 0.47531 -0.00016 -0.66975 18 O 0.01301 0.04653 0.04000 19 O -0.01810 -0.15133 0.49819 20 O -0.06203 -0.00887 -0.02421 21 O 0.05955 -0.00879 -0.03196 22 O -0.00196 -0.01009 0.00310 23 O 0.03562 -0.00438 -0.14516 24 O -0.00741 0.00271 -0.00271 25 O 0.01286 -0.00640 -0.00353 26 O 0.01535 -0.02937 -0.00670 27 O 0.25970 -0.00894 0.16219 28 O 0.00281 -0.02354 -0.33900 29 O -0.00258 0.00100 0.40987 30 O -0.46691 0.00021 -0.66752 31 O 0.46871 0.00214 -0.66796 32 O 0.00980 -0.03150 0.04186 33 O -0.01716 0.07992 0.50028 34 O -0.01791 -0.00811 -0.05488 35 O 0.02142 -0.01055 -0.06744 36 O -0.00062 0.02172 -0.01928 37 O 0.04823 0.00041 -0.12712 38 O -0.00566 0.00252 -0.01085 39 O -0.01346 0.00453 -0.00397 40 O 0.01786 0.02882 0.01328 41 O -0.00564 -0.03570 -0.03482 42 O -0.07663 0.08211 0.03129 43 O 0.00203 0.00205 1.52813 44 O -0.00001 0.00819 1.50077 45 O -0.00027 -0.00500 1.50087 46 Ru -0.00233 -0.00006 1.63786 47 Ru -0.00486 0.02090 -2.45072 48 Ru -0.02117 -0.00889 0.21625 49 Ru 0.01264 0.00968 -0.27351 50 Ru -0.00547 0.00590 -0.00579 51 Ru -0.00509 -0.08854 -0.04171 52 Ru -0.06793 -0.00101 0.09332 53 Ru 0.11544 -0.07760 0.03697 54 Ru 0.00115 0.00127 1.65810 55 Ru 0.00192 -0.00026 -2.45836 56 Ru 0.01058 -0.08993 0.25446 57 Ru -0.01719 0.00974 -0.36105 58 Ru 0.00108 -0.00103 0.01529 59 Ru -0.04057 0.00972 -0.05868 60 Ru 0.00137 -0.00171 1.65857 61 Ru -0.00456 -0.02197 -2.45167 62 Ru 0.01198 0.04658 0.24191 63 Ru 0.01157 0.00523 -0.27354 64 Ru 0.00039 -0.00725 0.00448 65 Ru -0.00702 0.09482 -0.01810 66 Ru 0.10598 0.06135 0.03387 67 O -0.01466 -0.01687 0.00651 68 Ni -0.05080 0.30955 0.05096 69 Ni -0.04394 -0.27216 0.03635 70 O -0.09020 -0.09074 0.02227 71 Ni 0.03562 0.01281 0.02813 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193843 -0.006511 20.162542 ( 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 0.059163 -0.013578 23.381665 ( 0.0000, 0.0000, 0.0000) 9 O 3.201823 -0.011548 22.746240 ( 0.0000, 0.0000, 0.0000) 10 O 1.231936 1.542501 21.434889 ( 0.0000, 0.0000, 0.0000) 11 O 5.153150 1.537811 21.437260 ( 0.0000, 0.0000, 0.0000) 12 O 0.110701 -0.003714 25.763489 ( 0.0000, 0.0000, 0.0000) 13 O 4.489882 1.496958 24.749605 ( 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 3.193650 3.082339 20.161521 ( 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 -0.008341 3.121266 23.380339 ( 0.0000, 0.0000, 0.0000) 23 O 3.162932 3.101069 22.599489 ( 0.0000, 0.0000, 0.0000) 24 O 1.234344 4.653170 21.399961 ( 0.0000, 0.0000, 0.0000) 25 O 5.133475 4.652263 21.406825 ( 0.0000, 0.0000, 0.0000) 26 O 0.055314 3.140418 25.805512 ( 0.0000, 0.0000, 0.0000) 27 O 4.102536 4.658742 24.828718 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193728 6.222504 20.160495 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008989 6.184892 23.382538 ( 0.0000, 0.0000, 0.0000) 37 O 3.160960 6.205536 22.598362 ( 0.0000, 0.0000, 0.0000) 38 O 1.232164 7.760412 21.432785 ( 0.0000, 0.0000, 0.0000) 39 O 5.152296 7.765732 21.431992 ( 0.0000, 0.0000, 0.0000) 40 O 0.060072 6.170106 25.800850 ( 0.0000, 0.0000, 0.0000) 41 O 4.488094 7.819887 24.755513 ( 0.0000, 0.0000, 0.0000) 42 O 2.047309 7.728114 24.743368 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000629 -0.010266 21.450020 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190235 1.508148 21.461461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.265954 -0.004362 25.003192 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061088 1.617931 24.739048 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.010789 3.104684 21.439712 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185002 4.652789 21.401980 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011109 6.202563 21.440665 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189932 7.796305 21.458319 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.061402 7.697243 24.740055 ( 0.0000, 0.0000, 0.0000) 67 O 3.165360 0.014467 26.688467 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.246382 6.233451 24.476612 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.246968 3.081582 24.477207 ( 0.0000, 0.0000, 2.8000) 70 O 2.045932 1.584973 24.727233 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.214537 4.654832 24.616154 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:42:47 -3.43 +inf -507.755486 2 1 +3.6759 iter: 2 16:43:50 -3.58 -3.16 -508.299212 3 1 +3.8231 iter: 3 16:44:54 -3.62 -2.19 -507.757021 3 1 +3.6920 iter: 4 16:45:57 -4.24 -3.03 -507.741035 3 1 +3.7239 iter: 5 16:47:00 -4.86 -3.40 -507.738731 3 1 +3.7111 iter: 6 16:48:03 -5.14 -3.27 -507.738722 3 1 +3.7057 iter: 7 16:49:06 -5.44 -3.64 -507.740478 2 1 +3.6890 iter: 8 16:50:09 -5.80 -4.08 -507.740767 2 1 +3.6784 iter: 9 16:51:12 -6.28 -4.01 -507.740056 2 1 +3.6804 iter: 10 16:52:15 -6.18 -4.05 -507.740573 2 1 +3.6711 iter: 11 16:53:18 -6.17 -4.34 -507.740668 2 1 +3.6667 iter: 12 16:54:21 -6.19 -4.27 -507.740763 2 1 +3.6564 iter: 13 16:55:24 -6.60 -4.40 -507.741385 2 1 +3.6505 iter: 14 16:56:27 -6.89 -4.58 -507.741229 2 1 +3.6471 iter: 15 16:57:30 -7.19 -4.63 -507.741566 2 1 +3.6433 iter: 16 16:58:33 -7.23 -4.65 -507.741501 2 1 +3.6394 iter: 17 16:59:36 -7.19 -4.63 -507.741657 2 1 +3.6346 iter: 18 17:00:40 -7.14 -4.70 -507.741869 2 1 +3.6291 iter: 19 17:01:42 -7.02 -4.64 -507.742151 2 1 +3.6217 iter: 20 17:02:45 -7.07 -4.84 -507.742370 2 1 +3.6151 iter: 21 17:03:48 -7.29 -4.86 -507.742251 2 1 +3.6121 iter: 22 17:04:51 -7.32 -4.71 -507.742521 2 1 +3.6075 iter: 23 17:05:54 -7.40 -4.88 -507.742610 2 1 +3.6040 Converged after 23 iterations. Dipole moment: (-69.788033, -46.081825, -0.276930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.621627) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001768) 1 O ( 0.000000, 0.000000, 0.025688) 2 O ( 0.000000, 0.000000, -0.006257) 3 O ( 0.000000, 0.000000, -0.005991) 4 O ( 0.000000, 0.000000, -0.017725) 5 O ( 0.000000, 0.000000, -0.002423) 6 O ( 0.000000, 0.000000, -0.000126) 7 O ( 0.000000, 0.000000, -0.000666) 8 O ( 0.000000, 0.000000, 0.012004) 9 O ( 0.000000, 0.000000, 0.001155) 10 O ( 0.000000, 0.000000, 0.002111) 11 O ( 0.000000, 0.000000, -0.000624) 12 O ( 0.000000, 0.000000, -0.012983) 13 O ( 0.000000, 0.000000, 0.068452) 14 O ( 0.000000, 0.000000, 0.001530) 15 O ( 0.000000, 0.000000, 0.025026) 16 O ( 0.000000, 0.000000, -0.006688) 17 O ( 0.000000, 0.000000, -0.006468) 18 O ( 0.000000, 0.000000, -0.003927) 19 O ( 0.000000, 0.000000, -0.000081) 20 O ( 0.000000, 0.000000, -0.000639) 21 O ( 0.000000, 0.000000, -0.000732) 22 O ( 0.000000, 0.000000, 0.005178) 23 O ( 0.000000, 0.000000, 0.035814) 24 O ( 0.000000, 0.000000, -0.003064) 25 O ( 0.000000, 0.000000, -0.004513) 26 O ( 0.000000, 0.000000, -0.077671) 27 O ( 0.000000, 0.000000, 0.143506) 28 O ( 0.000000, 0.000000, 0.001539) 29 O ( 0.000000, 0.000000, 0.025103) 30 O ( 0.000000, 0.000000, -0.006267) 31 O ( 0.000000, 0.000000, -0.006002) 32 O ( 0.000000, 0.000000, -0.004130) 33 O ( 0.000000, 0.000000, -0.000078) 34 O ( 0.000000, 0.000000, -0.000187) 35 O ( 0.000000, 0.000000, -0.000732) 36 O ( 0.000000, 0.000000, 0.004672) 37 O ( 0.000000, 0.000000, 0.036565) 38 O ( 0.000000, 0.000000, 0.002149) 39 O ( 0.000000, 0.000000, -0.000578) 40 O ( 0.000000, 0.000000, -0.078211) 41 O ( 0.000000, 0.000000, 0.068090) 42 O ( 0.000000, 0.000000, 0.022960) 43 O ( 0.000000, 0.000000, 0.132180) 44 O ( 0.000000, 0.000000, 0.134640) 45 O ( 0.000000, 0.000000, 0.134649) 46 Ru ( 0.000000, 0.000000, -0.077830) 47 Ru ( 0.000000, 0.000000, 0.529206) 48 Ru ( 0.000000, 0.000000, -0.051152) 49 Ru ( 0.000000, 0.000000, 0.017995) 50 Ru ( 0.000000, 0.000000, 0.080625) 51 Ru ( 0.000000, 0.000000, -0.055053) 52 Ru ( 0.000000, 0.000000, -0.020927) 53 Ru ( 0.000000, 0.000000, -0.256373) 54 Ru ( 0.000000, 0.000000, -0.103807) 55 Ru ( 0.000000, 0.000000, 0.565059) 56 Ru ( 0.000000, 0.000000, -0.060622) 57 Ru ( 0.000000, 0.000000, 0.029237) 58 Ru ( 0.000000, 0.000000, -0.005204) 59 Ru ( 0.000000, 0.000000, -0.109106) 60 Ru ( 0.000000, 0.000000, -0.104168) 61 Ru ( 0.000000, 0.000000, 0.529927) 62 Ru ( 0.000000, 0.000000, -0.059829) 63 Ru ( 0.000000, 0.000000, 0.017791) 64 Ru ( 0.000000, 0.000000, -0.005372) 65 Ru ( 0.000000, 0.000000, -0.052765) 66 Ru ( 0.000000, 0.000000, -0.262638) 67 O ( 0.000000, 0.000000, -0.061256) 68 Ni ( 0.000000, 0.000000, 0.959130) 69 Ni ( 0.000000, 0.000000, 0.955569) 70 O ( 0.000000, 0.000000, 0.022915) 71 Ni ( 0.000000, 0.000000, 0.312821) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +387.598275 Potential: -537.158368 External: +0.000000 XC: -380.693578 Entropy (-ST): -1.687838 Local: +23.354979 -------------------------- Free energy: -508.586530 Extrapolated: -507.742610 Dipole-layer corrected work functions: 5.649439, 6.489619 eV Spin contamination: 1.872749 electrons Fermi level: -6.06953 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25990 0.29010 -6.02679 0.13158 0 335 -6.16257 0.23906 -6.00502 0.11470 0 336 -6.13409 0.21867 -5.98396 0.09942 0 337 -6.06770 0.16514 -5.94075 0.07208 1 334 -6.22469 0.27505 -6.05005 0.15049 1 335 -6.18868 0.25567 -6.00193 0.11239 1 336 -6.15784 0.23582 -5.95330 0.07942 1 337 -6.09696 0.18939 -5.93573 0.06928 No gap Forces in eV/Ang: 0 O -0.00316 -0.00610 -0.32321 1 O 0.00427 0.00225 0.43235 2 O -0.47018 -0.00073 -0.66813 3 O 0.47189 -0.00251 -0.66852 4 O 0.01102 -0.00118 -0.05027 5 O -0.02771 -0.02952 0.49154 6 O -0.01418 -0.00328 -0.06260 7 O 0.01735 -0.00166 -0.07596 8 O -0.00136 0.00241 0.01282 9 O -0.00298 0.00306 0.02879 10 O -0.00605 -0.00499 -0.01742 11 O -0.00898 -0.00757 -0.01901 12 O -0.06209 -0.01017 0.05105 13 O -0.02093 0.01628 -0.03417 14 O 0.00283 0.01348 -0.34093 15 O -0.00246 0.00745 0.40530 16 O -0.47396 -0.00009 -0.67092 17 O 0.47315 -0.00013 -0.67007 18 O 0.00998 0.03669 0.02169 19 O -0.01763 -0.15103 0.49801 20 O -0.06318 -0.00874 -0.02661 21 O 0.06091 -0.00869 -0.03416 22 O 0.00297 -0.00837 0.00840 23 O 0.02725 -0.02028 -0.11658 24 O -0.01076 0.00226 -0.00319 25 O 0.01203 -0.00553 -0.00461 26 O 0.01870 -0.03807 -0.00561 27 O 0.21143 -0.01073 0.14158 28 O 0.00277 -0.02322 -0.33985 29 O -0.00267 -0.00173 0.40422 30 O -0.47035 0.00047 -0.66812 31 O 0.47211 0.00237 -0.66858 32 O 0.00548 -0.02197 0.02055 33 O -0.01688 0.07939 0.49981 34 O -0.01737 -0.00913 -0.05635 35 O 0.02082 -0.01141 -0.06872 36 O 0.00456 0.01732 -0.01024 37 O 0.03882 0.01729 -0.10202 38 O -0.00444 0.00393 -0.01084 39 O -0.01003 0.00595 -0.00585 40 O 0.02206 0.03495 0.01296 41 O -0.01991 -0.02587 -0.02705 42 O -0.06728 0.09341 0.03917 43 O 0.00193 0.00181 1.53095 44 O 0.00024 0.00433 1.50933 45 O -0.00001 -0.00098 1.50934 46 Ru -0.00231 -0.00003 1.63758 47 Ru -0.00477 0.02194 -2.45663 48 Ru -0.02024 -0.00955 0.21410 49 Ru 0.01287 0.01070 -0.27283 50 Ru -0.00882 0.00231 -0.00522 51 Ru -0.00313 -0.05601 -0.03850 52 Ru -0.03145 0.00094 0.03669 53 Ru 0.07027 -0.04862 0.01595 54 Ru 0.00113 0.00204 1.65583 55 Ru 0.00154 -0.00039 -2.45132 56 Ru 0.01151 -0.09041 0.26168 57 Ru -0.01720 0.00945 -0.36000 58 Ru -0.00632 -0.00509 0.01681 59 Ru -0.02170 0.00658 -0.04363 60 Ru 0.00134 -0.00249 1.65632 61 Ru -0.00450 -0.02291 -2.45803 62 Ru 0.01272 0.04747 0.24970 63 Ru 0.01187 0.00458 -0.27301 64 Ru -0.00700 0.00039 0.00685 65 Ru -0.00446 0.05971 -0.01983 66 Ru 0.06347 0.03503 0.01447 67 O -0.01596 -0.01539 0.05314 68 Ni -0.00042 0.21997 0.03923 69 Ni 0.00163 -0.19396 0.02361 70 O -0.07034 -0.10328 0.02597 71 Ni 0.01945 0.01091 0.02047 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194554 -0.006597 20.159343 ( 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 0.059045 -0.013418 23.382529 ( 0.0000, 0.0000, 0.0000) 9 O 3.201663 -0.011353 22.748040 ( 0.0000, 0.0000, 0.0000) 10 O 1.231525 1.542187 21.433759 ( 0.0000, 0.0000, 0.0000) 11 O 5.152559 1.537323 21.436043 ( 0.0000, 0.0000, 0.0000) 12 O 0.106660 -0.004378 25.766508 ( 0.0000, 0.0000, 0.0000) 13 O 4.488660 1.498107 24.747334 ( 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 3.194318 3.084782 20.163066 ( 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 -0.008189 3.120713 23.380837 ( 0.0000, 0.0000, 0.0000) 23 O 3.164755 3.099890 22.591748 ( 0.0000, 0.0000, 0.0000) 24 O 1.233677 4.653320 21.399760 ( 0.0000, 0.0000, 0.0000) 25 O 5.134257 4.651900 21.406537 ( 0.0000, 0.0000, 0.0000) 26 O 0.056492 3.138035 25.805142 ( 0.0000, 0.0000, 0.0000) 27 O 4.116547 4.658064 24.838006 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194116 6.221012 20.161990 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008737 6.186043 23.381805 ( 0.0000, 0.0000, 0.0000) 37 O 3.163537 6.206514 22.591586 ( 0.0000, 0.0000, 0.0000) 38 O 1.231868 7.760654 21.432087 ( 0.0000, 0.0000, 0.0000) 39 O 5.151622 7.766105 21.431630 ( 0.0000, 0.0000, 0.0000) 40 O 0.061460 6.172309 25.801688 ( 0.0000, 0.0000, 0.0000) 41 O 4.486926 7.818141 24.753707 ( 0.0000, 0.0000, 0.0000) 42 O 2.042898 7.734043 24.745829 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001171 -0.010088 21.449679 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190018 1.504278 21.458954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263635 -0.004318 25.006011 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065978 1.614565 24.740245 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.011137 3.104388 21.440782 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183452 4.653238 21.399048 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011501 6.202527 21.441088 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189624 7.800435 21.457055 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065834 7.699711 24.741143 ( 0.0000, 0.0000, 0.0000) 67 O 3.164342 0.013464 26.691517 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.245951 6.248344 24.479234 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.246707 3.068456 24.478830 ( 0.0000, 0.0000, 2.8000) 70 O 2.041240 1.578418 24.728876 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.213154 4.655550 24.617535 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:08:09 -2.37 +inf -507.889571 3 1 +3.6465 iter: 2 17:09:12 -2.32 -2.56 -521.060175 3 1 +3.4409 iter: 3 17:10:15 -2.34 -1.59 -507.656065 3 1 +3.3876 iter: 4 17:11:18 -2.99 -2.76 -507.750041 3 1 +3.5510 iter: 5 17:12:21 -3.45 -2.92 -507.766095 3 1 +3.6997 iter: 6 17:13:24 -3.84 -2.87 -507.752411 3 1 +3.6744 iter: 7 17:14:27 -4.29 -3.33 -507.767260 2 1 +3.6200 iter: 8 17:15:30 -4.96 -3.12 -507.762959 2 1 +3.6047 iter: 9 17:16:33 -5.12 -3.20 -507.752537 2 1 +3.6209 iter: 10 17:17:36 -5.16 -3.58 -507.751875 2 1 +3.6546 iter: 11 17:18:39 -5.10 -3.38 -507.750279 3 1 +3.6341 iter: 12 17:19:42 -5.26 -3.54 -507.758729 3 1 +3.6140 iter: 13 17:20:45 -5.07 -3.35 -507.749887 3 1 +3.6309 iter: 14 17:21:48 -5.29 -3.52 -507.752379 2 1 +3.6313 iter: 15 17:22:51 -5.77 -4.07 -507.752348 2 1 +3.6262 iter: 16 17:23:54 -6.19 -4.14 -507.752534 2 1 +3.6251 iter: 17 17:24:57 -6.47 -4.08 -507.752903 2 1 +3.6173 iter: 18 17:26:00 -6.58 -4.10 -507.753587 2 1 +3.6188 iter: 19 17:27:03 -6.72 -4.28 -507.753037 2 1 +3.6195 iter: 20 17:28:06 -6.70 -4.13 -507.753581 2 1 +3.6186 iter: 21 17:29:09 -6.47 -4.22 -507.754791 2 1 +3.6139 iter: 22 17:30:12 -6.31 -4.30 -507.754845 2 1 +3.6116 iter: 23 17:31:15 -6.35 -4.65 -507.755331 2 1 +3.6062 iter: 24 17:32:18 -6.67 -4.52 -507.755515 2 1 +3.6037 iter: 25 17:33:21 -6.94 -4.59 -507.755662 2 1 +3.6001 iter: 26 17:34:24 -7.07 -4.52 -507.755663 2 1 +3.5983 iter: 27 17:35:27 -7.10 -4.67 -507.755972 1 1 +3.5955 iter: 28 17:36:30 -7.03 -4.56 -507.756104 2 1 +3.5931 iter: 29 17:37:33 -7.05 -4.65 -507.756220 2 1 +3.5901 iter: 30 17:38:36 -7.25 -4.66 -507.756284 2 1 +3.5881 iter: 31 17:39:39 -7.42 -4.71 -507.756354 2 1 +3.5862 Converged after 31 iterations. Dipole moment: (-70.164942, -45.978597, -0.277755) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.589374) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001148) 1 O ( 0.000000, 0.000000, 0.026030) 2 O ( 0.000000, 0.000000, -0.008287) 3 O ( 0.000000, 0.000000, -0.008017) 4 O ( 0.000000, 0.000000, -0.019078) 5 O ( 0.000000, 0.000000, -0.002118) 6 O ( 0.000000, 0.000000, -0.000303) 7 O ( 0.000000, 0.000000, -0.000794) 8 O ( 0.000000, 0.000000, 0.011616) 9 O ( 0.000000, 0.000000, 0.001441) 10 O ( 0.000000, 0.000000, 0.002599) 11 O ( 0.000000, 0.000000, -0.000460) 12 O ( 0.000000, 0.000000, -0.022064) 13 O ( 0.000000, 0.000000, 0.073296) 14 O ( 0.000000, 0.000000, 0.000865) 15 O ( 0.000000, 0.000000, 0.025066) 16 O ( 0.000000, 0.000000, -0.008362) 17 O ( 0.000000, 0.000000, -0.008141) 18 O ( 0.000000, 0.000000, -0.004110) 19 O ( 0.000000, 0.000000, 0.000544) 20 O ( 0.000000, 0.000000, -0.000816) 21 O ( 0.000000, 0.000000, -0.000841) 22 O ( 0.000000, 0.000000, 0.004793) 23 O ( 0.000000, 0.000000, 0.038291) 24 O ( 0.000000, 0.000000, -0.002976) 25 O ( 0.000000, 0.000000, -0.004819) 26 O ( 0.000000, 0.000000, -0.091732) 27 O ( 0.000000, 0.000000, 0.153579) 28 O ( 0.000000, 0.000000, 0.000863) 29 O ( 0.000000, 0.000000, 0.025143) 30 O ( 0.000000, 0.000000, -0.008305) 31 O ( 0.000000, 0.000000, -0.008034) 32 O ( 0.000000, 0.000000, -0.004369) 33 O ( 0.000000, 0.000000, 0.000539) 34 O ( 0.000000, 0.000000, -0.000367) 35 O ( 0.000000, 0.000000, -0.000862) 36 O ( 0.000000, 0.000000, 0.004471) 37 O ( 0.000000, 0.000000, 0.039233) 38 O ( 0.000000, 0.000000, 0.002608) 39 O ( 0.000000, 0.000000, -0.000434) 40 O ( 0.000000, 0.000000, -0.090881) 41 O ( 0.000000, 0.000000, 0.073021) 42 O ( 0.000000, 0.000000, 0.025280) 43 O ( 0.000000, 0.000000, 0.136676) 44 O ( 0.000000, 0.000000, 0.136820) 45 O ( 0.000000, 0.000000, 0.136886) 46 Ru ( 0.000000, 0.000000, -0.114939) 47 Ru ( 0.000000, 0.000000, 0.553323) 48 Ru ( 0.000000, 0.000000, -0.057743) 49 Ru ( 0.000000, 0.000000, 0.021979) 50 Ru ( 0.000000, 0.000000, 0.087897) 51 Ru ( 0.000000, 0.000000, -0.061578) 52 Ru ( 0.000000, 0.000000, -0.021584) 53 Ru ( 0.000000, 0.000000, -0.314269) 54 Ru ( 0.000000, 0.000000, -0.126562) 55 Ru ( 0.000000, 0.000000, 0.566526) 56 Ru ( 0.000000, 0.000000, -0.066339) 57 Ru ( 0.000000, 0.000000, 0.032338) 58 Ru ( 0.000000, 0.000000, -0.001426) 59 Ru ( 0.000000, 0.000000, -0.109308) 60 Ru ( 0.000000, 0.000000, -0.127265) 61 Ru ( 0.000000, 0.000000, 0.554575) 62 Ru ( 0.000000, 0.000000, -0.065609) 63 Ru ( 0.000000, 0.000000, 0.021826) 64 Ru ( 0.000000, 0.000000, -0.002222) 65 Ru ( 0.000000, 0.000000, -0.058596) 66 Ru ( 0.000000, 0.000000, -0.314510) 67 O ( 0.000000, 0.000000, -0.066317) 68 Ni ( 0.000000, 0.000000, 1.022202) 69 Ni ( 0.000000, 0.000000, 1.018647) 70 O ( 0.000000, 0.000000, 0.024958) 71 Ni ( 0.000000, 0.000000, 0.323615) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.507133 Potential: -537.826140 External: +0.000000 XC: -380.937066 Entropy (-ST): -1.682052 Local: +23.340744 -------------------------- Free energy: -508.597380 Extrapolated: -507.756354 Dipole-layer corrected work functions: 5.649312, 6.491996 eV Spin contamination: 2.180175 electrons Fermi level: -6.07065 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.26030 0.28983 -6.02715 0.13097 0 335 -6.16364 0.23902 -6.01079 0.11822 0 336 -6.13354 0.21741 -5.98637 0.10031 0 337 -6.07165 0.16750 -5.94040 0.07124 1 334 -6.22506 0.27469 -6.05382 0.15267 1 335 -6.19090 0.25632 -6.00577 0.11442 1 336 -6.14968 0.22930 -5.94992 0.07673 1 337 -6.09288 0.18511 -5.93024 0.06572 Gap: 0.005 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00367 -0.00611 -0.32358 1 O 0.00339 0.00264 0.43837 2 O -0.47011 -0.00137 -0.66910 3 O 0.47189 -0.00304 -0.66959 4 O 0.00848 0.00092 -0.03679 5 O -0.02863 -0.03013 0.49186 6 O -0.01260 0.00113 -0.06195 7 O 0.01553 0.00209 -0.07447 8 O 0.00164 -0.00175 -0.00403 9 O -0.01241 0.00587 0.05692 10 O 0.00021 -0.00517 -0.01166 11 O -0.00452 -0.00347 -0.01863 12 O -0.04392 -0.00616 0.09950 13 O -0.01133 -0.02832 -0.00348 14 O 0.00264 0.01206 -0.34122 15 O -0.00299 0.01012 0.40223 16 O -0.47129 -0.00007 -0.67160 17 O 0.47042 -0.00008 -0.67080 18 O -0.00104 -0.00839 -0.03175 19 O -0.01712 -0.15115 0.50061 20 O -0.06403 -0.00832 -0.02696 21 O 0.06235 -0.00847 -0.03389 22 O 0.02220 -0.01151 0.01609 23 O -0.00610 -0.06033 0.00254 24 O -0.01918 -0.00067 -0.00042 25 O -0.00091 -0.00095 -0.00534 26 O 0.02517 -0.05406 -0.00294 27 O 0.02029 -0.00714 0.02262 28 O 0.00264 -0.02207 -0.34040 29 O -0.00294 -0.00461 0.40208 30 O -0.47030 0.00106 -0.66911 31 O 0.47215 0.00282 -0.66966 32 O -0.00498 0.02386 -0.03774 33 O -0.01707 0.07920 0.50015 34 O -0.01501 -0.01325 -0.05681 35 O 0.01819 -0.01467 -0.06862 36 O 0.02402 0.00949 0.01539 37 O 0.00015 0.05430 0.01779 38 O -0.00306 0.00541 -0.01000 39 O 0.00100 0.00790 -0.01055 40 O 0.03065 0.03949 0.00845 41 O -0.00533 0.02042 0.00081 42 O -0.02053 0.10239 0.04955 43 O 0.00170 0.00162 1.53165 44 O 0.00044 0.00096 1.51318 45 O 0.00025 0.00242 1.51324 46 Ru -0.00231 -0.00002 1.63337 47 Ru -0.00462 0.02418 -2.45945 48 Ru -0.01674 -0.01146 0.18138 49 Ru 0.01408 0.01527 -0.27133 50 Ru -0.00952 -0.00518 -0.00689 51 Ru -0.00264 0.01985 -0.03430 52 Ru 0.01215 0.00447 0.02447 53 Ru -0.04637 0.00324 -0.01620 54 Ru 0.00097 0.00223 1.65079 55 Ru 0.00112 -0.00064 -2.44150 56 Ru 0.01427 -0.08963 0.26708 57 Ru -0.01686 0.00818 -0.35526 58 Ru -0.01671 -0.01091 0.01316 59 Ru 0.02109 -0.00125 -0.01904 60 Ru 0.00115 -0.00267 1.65127 61 Ru -0.00448 -0.02497 -2.46141 62 Ru 0.01447 0.04915 0.25594 63 Ru 0.01339 0.00153 -0.27248 64 Ru -0.01743 0.01375 0.00673 65 Ru -0.00162 -0.02071 -0.03035 66 Ru -0.04486 -0.01152 -0.01097 67 O 0.00310 -0.01142 0.04976 68 Ni 0.13252 -0.04965 0.00329 69 Ni 0.12204 0.03302 -0.00994 70 O -0.00805 -0.10809 0.03322 71 Ni -0.03118 0.00287 0.01407 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194788 -0.006600 20.158334 ( 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 0.059038 -0.013420 23.382611 ( 0.0000, 0.0000, 0.0000) 9 O 3.201465 -0.011234 22.749153 ( 0.0000, 0.0000, 0.0000) 10 O 1.231457 1.542066 21.433411 ( 0.0000, 0.0000, 0.0000) 11 O 5.152398 1.537198 21.435583 ( 0.0000, 0.0000, 0.0000) 12 O 0.105376 -0.004573 25.768340 ( 0.0000, 0.0000, 0.0000) 13 O 4.488378 1.497886 24.746917 ( 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 3.194410 3.085045 20.162873 ( 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 -0.007844 3.120447 23.381136 ( 0.0000, 0.0000, 0.0000) 23 O 3.164958 3.098853 22.590553 ( 0.0000, 0.0000, 0.0000) 24 O 1.233298 4.653333 21.399727 ( 0.0000, 0.0000, 0.0000) 25 O 5.134359 4.651829 21.406418 ( 0.0000, 0.0000, 0.0000) 26 O 0.057037 3.136891 25.805038 ( 0.0000, 0.0000, 0.0000) 27 O 4.119082 4.657864 24.839780 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194114 6.221127 20.161711 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008350 6.186375 23.381900 ( 0.0000, 0.0000, 0.0000) 37 O 3.163950 6.207425 22.590782 ( 0.0000, 0.0000, 0.0000) 38 O 1.231773 7.760766 21.431831 ( 0.0000, 0.0000, 0.0000) 39 O 5.151526 7.766275 21.431422 ( 0.0000, 0.0000, 0.0000) 40 O 0.062117 6.173212 25.801940 ( 0.0000, 0.0000, 0.0000) 41 O 4.486738 7.818165 24.753427 ( 0.0000, 0.0000, 0.0000) 42 O 2.041906 7.736435 24.746917 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001382 -0.010128 21.449520 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189938 1.503890 21.458047 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263332 -0.004250 25.007043 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066156 1.614007 24.740256 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.011415 3.104194 21.441134 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183475 4.653296 21.398266 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011796 6.202702 21.441242 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189544 7.800858 21.456409 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065957 7.700001 24.741213 ( 0.0000, 0.0000, 0.0000) 67 O 3.164250 0.013136 26.692524 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.247729 6.250099 24.479713 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.248368 3.066746 24.478964 ( 0.0000, 0.0000, 2.8000) 70 O 2.040356 1.575853 24.729612 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.213370 4.655706 24.617985 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:41:54 -3.79 +inf -507.775726 3 1 +3.6099 iter: 2 17:42:58 -3.03 -2.87 -511.194772 2 1 +2.9703 iter: 3 17:44:01 -2.94 -1.86 -507.696583 3 1 +3.3217 iter: 4 17:45:04 -3.66 -3.30 -507.745196 3 1 +3.5057 iter: 5 17:46:07 -3.94 -3.68 -507.753941 3 1 +3.5573 iter: 6 17:47:10 -4.31 -3.77 -507.756916 2 1 +3.5778 iter: 7 17:48:13 -4.77 -3.61 -507.758605 2 1 +3.5695 iter: 8 17:49:17 -5.33 -4.05 -507.760228 2 1 +3.5609 iter: 9 17:50:20 -5.84 -3.88 -507.758338 2 1 +3.5604 iter: 10 17:51:23 -6.23 -4.08 -507.759055 2 1 +3.5596 iter: 11 17:52:26 -6.26 -4.28 -507.759973 2 1 +3.5520 iter: 12 17:53:29 -6.33 -4.09 -507.759614 2 1 +3.5489 iter: 13 17:54:32 -6.48 -4.45 -507.759210 2 1 +3.5437 iter: 14 17:55:35 -6.71 -4.42 -507.759856 2 1 +3.5402 iter: 15 17:56:38 -6.98 -4.61 -507.759889 2 1 +3.5364 iter: 16 17:57:41 -7.13 -4.71 -507.759765 2 1 +3.5341 iter: 17 17:58:44 -7.42 -4.57 -507.759936 2 1 +3.5316 Converged after 17 iterations. Dipole moment: (-70.203314, -45.946915, -0.278085) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.537475) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000894) 1 O ( 0.000000, 0.000000, 0.026187) 2 O ( 0.000000, 0.000000, -0.008992) 3 O ( 0.000000, 0.000000, -0.008721) 4 O ( 0.000000, 0.000000, -0.019722) 5 O ( 0.000000, 0.000000, -0.002073) 6 O ( 0.000000, 0.000000, -0.000347) 7 O ( 0.000000, 0.000000, -0.000814) 8 O ( 0.000000, 0.000000, 0.011499) 9 O ( 0.000000, 0.000000, 0.001399) 10 O ( 0.000000, 0.000000, 0.002854) 11 O ( 0.000000, 0.000000, -0.000401) 12 O ( 0.000000, 0.000000, -0.027679) 13 O ( 0.000000, 0.000000, 0.074234) 14 O ( 0.000000, 0.000000, 0.000630) 15 O ( 0.000000, 0.000000, 0.025113) 16 O ( 0.000000, 0.000000, -0.008886) 17 O ( 0.000000, 0.000000, -0.008668) 18 O ( 0.000000, 0.000000, -0.004342) 19 O ( 0.000000, 0.000000, 0.000801) 20 O ( 0.000000, 0.000000, -0.000880) 21 O ( 0.000000, 0.000000, -0.000882) 22 O ( 0.000000, 0.000000, 0.004538) 23 O ( 0.000000, 0.000000, 0.039155) 24 O ( 0.000000, 0.000000, -0.002976) 25 O ( 0.000000, 0.000000, -0.005023) 26 O ( 0.000000, 0.000000, -0.099646) 27 O ( 0.000000, 0.000000, 0.157889) 28 O ( 0.000000, 0.000000, 0.000625) 29 O ( 0.000000, 0.000000, 0.025191) 30 O ( 0.000000, 0.000000, -0.009012) 31 O ( 0.000000, 0.000000, -0.008740) 32 O ( 0.000000, 0.000000, -0.004596) 33 O ( 0.000000, 0.000000, 0.000785) 34 O ( 0.000000, 0.000000, -0.000412) 35 O ( 0.000000, 0.000000, -0.000885) 36 O ( 0.000000, 0.000000, 0.004351) 37 O ( 0.000000, 0.000000, 0.040140) 38 O ( 0.000000, 0.000000, 0.002845) 39 O ( 0.000000, 0.000000, -0.000390) 40 O ( 0.000000, 0.000000, -0.097813) 41 O ( 0.000000, 0.000000, 0.074001) 42 O ( 0.000000, 0.000000, 0.025789) 43 O ( 0.000000, 0.000000, 0.137531) 44 O ( 0.000000, 0.000000, 0.137116) 45 O ( 0.000000, 0.000000, 0.137189) 46 Ru ( 0.000000, 0.000000, -0.128945) 47 Ru ( 0.000000, 0.000000, 0.559870) 48 Ru ( 0.000000, 0.000000, -0.059380) 49 Ru ( 0.000000, 0.000000, 0.023029) 50 Ru ( 0.000000, 0.000000, 0.093893) 51 Ru ( 0.000000, 0.000000, -0.066740) 52 Ru ( 0.000000, 0.000000, -0.022069) 53 Ru ( 0.000000, 0.000000, -0.349779) 54 Ru ( 0.000000, 0.000000, -0.134041) 55 Ru ( 0.000000, 0.000000, 0.567512) 56 Ru ( 0.000000, 0.000000, -0.068326) 57 Ru ( 0.000000, 0.000000, 0.033074) 58 Ru ( 0.000000, 0.000000, 0.000495) 59 Ru ( 0.000000, 0.000000, -0.108761) 60 Ru ( 0.000000, 0.000000, -0.134873) 61 Ru ( 0.000000, 0.000000, 0.561239) 62 Ru ( 0.000000, 0.000000, -0.067634) 63 Ru ( 0.000000, 0.000000, 0.022966) 64 Ru ( 0.000000, 0.000000, -0.000912) 65 Ru ( 0.000000, 0.000000, -0.063271) 66 Ru ( 0.000000, 0.000000, -0.345596) 67 O ( 0.000000, 0.000000, -0.068676) 68 Ni ( 0.000000, 0.000000, 1.045883) 69 Ni ( 0.000000, 0.000000, 1.042462) 70 O ( 0.000000, 0.000000, 0.025408) 71 Ni ( 0.000000, 0.000000, 0.334835) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.798272 Potential: -538.039726 External: +0.000000 XC: -381.016908 Entropy (-ST): -1.680140 Local: +23.338496 -------------------------- Free energy: -508.600006 Extrapolated: -507.759936 Dipole-layer corrected work functions: 5.648786, 6.492472 eV Spin contamination: 2.338054 electrons Fermi level: -6.07063 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25954 0.28955 -6.02927 0.13268 0 335 -6.16384 0.23917 -6.01237 0.11944 0 336 -6.13066 0.21525 -5.98704 0.10080 0 337 -6.07104 0.16701 -5.94287 0.07265 1 334 -6.22432 0.27434 -6.05724 0.15552 1 335 -6.19103 0.25641 -6.00729 0.11558 1 336 -6.14392 0.22515 -5.94917 0.07629 1 337 -6.09080 0.18342 -5.92932 0.06525 Gap: 0.003 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00380 -0.00612 -0.32171 1 O 0.00314 0.00271 0.43632 2 O -0.47065 -0.00158 -0.66816 3 O 0.47245 -0.00327 -0.66868 4 O 0.00674 0.00058 -0.02950 5 O -0.02888 -0.03063 0.48914 6 O -0.01342 0.00213 -0.06243 7 O 0.01641 0.00289 -0.07408 8 O -0.00522 -0.00205 -0.00665 9 O -0.00996 0.00661 0.03620 10 O -0.00015 -0.00707 -0.01285 11 O -0.00611 -0.00606 -0.01971 12 O -0.05998 -0.00543 0.10717 13 O -0.00643 -0.03359 0.00328 14 O 0.00261 0.01192 -0.33990 15 O -0.00305 0.01084 0.39890 16 O -0.47126 -0.00006 -0.67059 17 O 0.47039 -0.00005 -0.66980 18 O -0.00294 -0.00934 -0.03842 19 O -0.01740 -0.15149 0.49929 20 O -0.06428 -0.00809 -0.02742 21 O 0.06271 -0.00844 -0.03431 22 O 0.02332 -0.00583 0.00889 23 O -0.00547 -0.04492 0.01615 24 O -0.01310 -0.00037 0.00272 25 O -0.00208 0.00031 -0.00192 26 O 0.02824 -0.05582 -0.00352 27 O 0.01158 -0.00611 0.00841 28 O 0.00262 -0.02197 -0.33901 29 O -0.00292 -0.00537 0.39899 30 O -0.47083 0.00124 -0.66818 31 O 0.47269 0.00302 -0.66876 32 O -0.00457 0.02109 -0.03774 33 O -0.01800 0.07984 0.49850 34 O -0.01550 -0.01410 -0.05763 35 O 0.01875 -0.01513 -0.06896 36 O 0.02551 0.00243 0.01089 37 O -0.00014 0.03965 0.03079 38 O -0.00177 0.00683 -0.01142 39 O -0.00140 0.01062 -0.01229 40 O 0.03387 0.03798 0.00601 41 O -0.00107 0.02676 0.00631 42 O -0.00656 0.08706 0.04494 43 O 0.00171 0.00159 1.53011 44 O 0.00050 -0.00002 1.51232 45 O 0.00033 0.00335 1.51239 46 Ru -0.00234 -0.00002 1.63703 47 Ru -0.00458 0.02461 -2.46062 48 Ru -0.01602 -0.01183 0.17030 49 Ru 0.01465 0.01637 -0.27164 50 Ru -0.00490 -0.00362 -0.00282 51 Ru -0.00504 0.00554 -0.02396 52 Ru 0.01647 0.00206 0.02136 53 Ru -0.06022 -0.01336 -0.01474 54 Ru 0.00095 0.00236 1.65473 55 Ru 0.00100 -0.00067 -2.44010 56 Ru 0.01436 -0.09189 0.26330 57 Ru -0.01632 0.00793 -0.35495 58 Ru -0.01051 -0.01023 0.01008 59 Ru 0.01673 0.00034 0.01020 60 Ru 0.00112 -0.00281 1.65520 61 Ru -0.00449 -0.02539 -2.46267 62 Ru 0.01447 0.05217 0.25191 63 Ru 0.01395 0.00071 -0.27291 64 Ru -0.01165 0.01286 0.00698 65 Ru -0.00353 -0.00697 -0.02200 66 Ru -0.05720 0.00496 -0.01029 67 O 0.01674 -0.01006 0.05032 68 Ni 0.11637 -0.06719 -0.00122 69 Ni 0.10591 0.04774 -0.01401 70 O -0.00428 -0.08653 0.03622 71 Ni -0.02593 0.00092 0.01193 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195993 -0.006615 20.153156 ( 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 0.058542 -0.013507 23.382677 ( 0.0000, 0.0000, 0.0000) 9 O 3.200361 -0.010455 22.754524 ( 0.0000, 0.0000, 0.0000) 10 O 1.231119 1.541220 21.431376 ( 0.0000, 0.0000, 0.0000) 11 O 5.151402 1.536342 21.432832 ( 0.0000, 0.0000, 0.0000) 12 O 0.096989 -0.005608 25.780206 ( 0.0000, 0.0000, 0.0000) 13 O 4.487208 1.495631 24.745379 ( 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 3.194669 3.085912 20.160570 ( 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 -0.005498 3.119264 23.382461 ( 0.0000, 0.0000, 0.0000) 23 O 3.165746 3.093383 22.586141 ( 0.0000, 0.0000, 0.0000) 24 O 1.231413 4.653391 21.399793 ( 0.0000, 0.0000, 0.0000) 25 O 5.134696 4.651568 21.405956 ( 0.0000, 0.0000, 0.0000) 26 O 0.060520 3.129889 25.804429 ( 0.0000, 0.0000, 0.0000) 27 O 4.130696 4.656818 24.847520 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193988 6.222207 20.159313 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005732 6.187698 23.382469 ( 0.0000, 0.0000, 0.0000) 37 O 3.165823 6.212171 22.588610 ( 0.0000, 0.0000, 0.0000) 38 O 1.231328 7.761544 21.430252 ( 0.0000, 0.0000, 0.0000) 39 O 5.150940 7.767485 21.430026 ( 0.0000, 0.0000, 0.0000) 40 O 0.066288 6.178423 25.803179 ( 0.0000, 0.0000, 0.0000) 41 O 4.486138 7.819372 24.752557 ( 0.0000, 0.0000, 0.0000) 42 O 2.037744 7.749391 24.753066 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002290 -0.010344 21.448866 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189302 1.501608 21.453563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262456 -0.003983 25.012662 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064655 1.610252 24.740002 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012724 3.103035 21.442913 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183866 4.653648 21.396129 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013238 6.203836 21.442160 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188976 7.803243 21.453108 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.064360 7.702250 24.741333 ( 0.0000, 0.0000, 0.0000) 67 O 3.164942 0.011377 26.698391 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.258689 6.255496 24.481700 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.258481 3.060843 24.479008 ( 0.0000, 0.0000, 2.8000) 70 O 2.036297 1.562391 24.734209 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.214921 4.656369 24.620368 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:00:59 -2.40 +inf -507.870815 3 1 +3.5414 iter: 2 18:02:02 -2.35 -2.57 -520.034022 3 1 +3.3524 iter: 3 18:03:05 -2.39 -1.60 -507.652654 3 1 +3.2250 iter: 4 18:04:08 -3.06 -2.97 -507.738991 3 1 +3.4739 iter: 5 18:05:11 -3.40 -3.22 -507.764994 3 1 +3.5442 iter: 6 18:06:14 -3.88 -3.00 -507.766743 3 1 +3.5572 iter: 7 18:07:17 -4.40 -3.35 -507.776701 3 1 +3.5024 iter: 8 18:08:20 -4.91 -3.15 -507.774201 3 1 +3.4984 iter: 9 18:09:23 -5.27 -3.24 -507.766849 2 1 +3.5000 iter: 10 18:10:26 -5.13 -3.48 -507.764080 2 1 +3.5166 iter: 11 18:11:29 -5.12 -3.61 -507.766220 2 1 +3.5076 iter: 12 18:12:32 -5.25 -3.72 -507.764622 2 1 +3.5007 iter: 13 18:13:35 -5.45 -3.96 -507.764453 2 1 +3.5025 iter: 14 18:14:38 -5.89 -3.72 -507.766496 2 1 +3.4951 iter: 15 18:15:41 -6.20 -4.07 -507.765311 2 1 +3.4886 iter: 16 18:16:44 -6.53 -4.04 -507.766100 2 1 +3.4871 iter: 17 18:17:47 -6.57 -4.14 -507.765913 2 1 +3.4828 iter: 18 18:18:50 -6.48 -4.05 -507.767383 2 1 +3.4763 iter: 19 18:19:53 -6.49 -4.21 -507.767069 2 1 +3.4734 iter: 20 18:20:56 -6.40 -4.27 -507.767474 2 1 +3.4678 iter: 21 18:22:00 -6.26 -4.24 -507.768839 2 1 +3.4570 iter: 22 18:23:03 -6.35 -4.25 -507.768834 2 1 +3.4510 iter: 23 18:24:06 -6.58 -4.58 -507.769007 2 1 +3.4451 iter: 24 18:25:09 -6.96 -4.61 -507.769009 2 1 +3.4421 iter: 25 18:26:12 -7.21 -4.59 -507.769144 2 1 +3.4401 iter: 26 18:27:15 -6.87 -4.62 -507.769412 2 1 +3.4358 iter: 27 18:28:18 -6.97 -4.62 -507.769761 2 1 +3.4314 iter: 28 18:29:21 -7.27 -4.50 -507.769786 2 1 +3.4294 iter: 29 18:30:24 -7.51 -4.38 -507.769797 2 1 +3.4274 Converged after 29 iterations. Dipole moment: (-70.276752, -45.781695, -0.280150) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.436957) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000813) 1 O ( 0.000000, 0.000000, 0.026399) 2 O ( 0.000000, 0.000000, -0.009608) 3 O ( 0.000000, 0.000000, -0.009343) 4 O ( 0.000000, 0.000000, -0.020953) 5 O ( 0.000000, 0.000000, -0.002177) 6 O ( 0.000000, 0.000000, -0.000344) 7 O ( 0.000000, 0.000000, -0.000729) 8 O ( 0.000000, 0.000000, 0.010434) 9 O ( 0.000000, 0.000000, 0.001135) 10 O ( 0.000000, 0.000000, 0.003523) 11 O ( 0.000000, 0.000000, -0.000362) 12 O ( 0.000000, 0.000000, -0.042128) 13 O ( 0.000000, 0.000000, 0.075680) 14 O ( 0.000000, 0.000000, 0.000520) 15 O ( 0.000000, 0.000000, 0.025186) 16 O ( 0.000000, 0.000000, -0.009289) 17 O ( 0.000000, 0.000000, -0.009068) 18 O ( 0.000000, 0.000000, -0.004603) 19 O ( 0.000000, 0.000000, 0.001166) 20 O ( 0.000000, 0.000000, -0.000938) 21 O ( 0.000000, 0.000000, -0.000848) 22 O ( 0.000000, 0.000000, 0.004170) 23 O ( 0.000000, 0.000000, 0.041493) 24 O ( 0.000000, 0.000000, -0.002963) 25 O ( 0.000000, 0.000000, -0.005534) 26 O ( 0.000000, 0.000000, -0.117250) 27 O ( 0.000000, 0.000000, 0.168531) 28 O ( 0.000000, 0.000000, 0.000510) 29 O ( 0.000000, 0.000000, 0.025262) 30 O ( 0.000000, 0.000000, -0.009633) 31 O ( 0.000000, 0.000000, -0.009366) 32 O ( 0.000000, 0.000000, -0.004862) 33 O ( 0.000000, 0.000000, 0.001123) 34 O ( 0.000000, 0.000000, -0.000411) 35 O ( 0.000000, 0.000000, -0.000796) 36 O ( 0.000000, 0.000000, 0.004204) 37 O ( 0.000000, 0.000000, 0.042807) 38 O ( 0.000000, 0.000000, 0.003492) 39 O ( 0.000000, 0.000000, -0.000373) 40 O ( 0.000000, 0.000000, -0.113761) 41 O ( 0.000000, 0.000000, 0.075476) 42 O ( 0.000000, 0.000000, 0.025922) 43 O ( 0.000000, 0.000000, 0.138729) 44 O ( 0.000000, 0.000000, 0.137686) 45 O ( 0.000000, 0.000000, 0.137773) 46 Ru ( 0.000000, 0.000000, -0.141550) 47 Ru ( 0.000000, 0.000000, 0.565468) 48 Ru ( 0.000000, 0.000000, -0.058813) 49 Ru ( 0.000000, 0.000000, 0.023038) 50 Ru ( 0.000000, 0.000000, 0.105678) 51 Ru ( 0.000000, 0.000000, -0.077868) 52 Ru ( 0.000000, 0.000000, -0.021437) 53 Ru ( 0.000000, 0.000000, -0.429862) 54 Ru ( 0.000000, 0.000000, -0.138690) 55 Ru ( 0.000000, 0.000000, 0.567779) 56 Ru ( 0.000000, 0.000000, -0.069038) 57 Ru ( 0.000000, 0.000000, 0.032484) 58 Ru ( 0.000000, 0.000000, 0.003979) 59 Ru ( 0.000000, 0.000000, -0.105461) 60 Ru ( 0.000000, 0.000000, -0.139684) 61 Ru ( 0.000000, 0.000000, 0.566962) 62 Ru ( 0.000000, 0.000000, -0.068434) 63 Ru ( 0.000000, 0.000000, 0.023118) 64 Ru ( 0.000000, 0.000000, 0.001472) 65 Ru ( 0.000000, 0.000000, -0.072800) 66 Ru ( 0.000000, 0.000000, -0.419275) 67 O ( 0.000000, 0.000000, -0.072047) 68 Ni ( 0.000000, 0.000000, 1.093997) 69 Ni ( 0.000000, 0.000000, 1.090620) 70 O ( 0.000000, 0.000000, 0.025594) 71 Ni ( 0.000000, 0.000000, 0.370809) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.567029 Potential: -538.603179 External: +0.000000 XC: -381.220605 Entropy (-ST): -1.675324 Local: +23.324620 -------------------------- Free energy: -508.607459 Extrapolated: -507.769797 Dipole-layer corrected work functions: 5.648320, 6.498270 eV Spin contamination: 2.638162 electrons Fermi level: -6.07329 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.26112 0.28914 -6.03757 0.13721 0 335 -6.17015 0.24161 -6.01685 0.12084 0 336 -6.12413 0.20814 -5.99109 0.10178 0 337 -6.07004 0.16396 -5.95793 0.07994 1 334 -6.22717 0.27443 -6.06997 0.16390 1 335 -6.19459 0.25694 -6.01123 0.11655 1 336 -6.12974 0.21250 -5.95090 0.07575 1 337 -6.09413 0.18397 -5.93022 0.06433 No gap Forces in eV/Ang: 0 O -0.00406 -0.00608 -0.32159 1 O 0.00195 0.00315 0.43120 2 O -0.46960 -0.00207 -0.66875 3 O 0.47149 -0.00366 -0.66941 4 O -0.00929 -0.01022 0.00986 5 O -0.03131 -0.03222 0.48577 6 O -0.00956 0.00379 -0.06373 7 O 0.01247 0.00394 -0.07453 8 O -0.00736 -0.00357 -0.01782 9 O 0.00204 0.00638 -0.06025 10 O -0.00265 -0.00106 -0.00836 11 O -0.01212 0.00311 -0.01177 12 O -0.05960 0.01061 0.05668 13 O 0.02162 -0.00403 0.02169 14 O 0.00263 0.01119 -0.33871 15 O -0.00322 0.01252 0.39516 16 O -0.46984 -0.00003 -0.67091 17 O 0.46899 0.00003 -0.67003 18 O -0.00849 -0.01866 0.00109 19 O -0.02092 -0.15307 0.50297 20 O -0.06242 -0.00753 -0.02724 21 O 0.06031 -0.00808 -0.03558 22 O 0.00571 0.00367 -0.01062 23 O -0.00120 -0.00035 0.03869 24 O 0.01588 -0.00128 0.00967 25 O -0.00535 0.00389 0.00778 26 O 0.01556 -0.02951 -0.01482 27 O -0.06004 0.00024 -0.00736 28 O 0.00276 -0.02136 -0.33845 29 O -0.00273 -0.00749 0.39618 30 O -0.46973 0.00165 -0.66884 31 O 0.47169 0.00328 -0.66954 32 O 0.00232 0.00857 0.02854 33 O -0.02240 0.08313 0.49931 34 O -0.01076 -0.01520 -0.06032 35 O 0.01382 -0.01539 -0.07113 36 O 0.01038 -0.01063 0.00007 37 O -0.00499 0.00548 0.03925 38 O 0.00273 -0.00201 -0.01034 39 O -0.00969 0.00245 -0.00863 40 O 0.01561 0.01561 -0.01683 41 O 0.01623 0.01316 0.02414 42 O 0.08427 -0.07721 -0.04717 43 O 0.00156 0.00140 1.53322 44 O 0.00069 -0.00107 1.51550 45 O 0.00055 0.00418 1.51561 46 Ru -0.00249 -0.00004 1.63490 47 Ru -0.00463 0.02506 -2.45965 48 Ru -0.01031 -0.01377 0.12936 49 Ru 0.01552 0.02430 -0.26731 50 Ru 0.01223 0.00419 -0.00947 51 Ru -0.00949 -0.00549 0.04648 52 Ru -0.10786 -0.01028 0.04291 53 Ru -0.02896 -0.07922 0.04929 54 Ru 0.00088 0.00258 1.65253 55 Ru 0.00056 -0.00089 -2.43524 56 Ru 0.01552 -0.09195 0.24513 57 Ru -0.01475 0.00562 -0.34666 58 Ru 0.00961 0.00492 -0.00152 59 Ru -0.00922 0.00138 0.01198 60 Ru 0.00100 -0.00298 1.65305 61 Ru -0.00467 -0.02568 -2.46207 62 Ru 0.01391 0.05781 0.23461 63 Ru 0.01543 -0.00494 -0.26955 64 Ru 0.01177 -0.00572 0.00670 65 Ru -0.00660 0.00750 0.04637 66 Ru -0.02088 0.06454 0.06152 67 O 0.05051 0.00310 0.02646 68 Ni 0.04330 -0.04282 -0.00866 69 Ni 0.03917 0.02165 -0.02122 70 O 0.06074 0.09728 0.00505 71 Ni -0.03220 -0.01061 0.03018 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195771 -0.006726 20.153764 ( 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 0.058543 -0.013559 23.382396 ( 0.0000, 0.0000, 0.0000) 9 O 3.200432 -0.010440 22.753536 ( 0.0000, 0.0000, 0.0000) 10 O 1.231147 1.541291 21.431489 ( 0.0000, 0.0000, 0.0000) 11 O 5.151373 1.536486 21.432944 ( 0.0000, 0.0000, 0.0000) 12 O 0.097178 -0.005374 25.779999 ( 0.0000, 0.0000, 0.0000) 13 O 4.487591 1.495614 24.745880 ( 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 3.194505 3.085418 20.160587 ( 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 -0.005561 3.119375 23.382281 ( 0.0000, 0.0000, 0.0000) 23 O 3.165512 3.093625 22.587457 ( 0.0000, 0.0000, 0.0000) 24 O 1.231709 4.653356 21.399901 ( 0.0000, 0.0000, 0.0000) 25 O 5.134550 4.651653 21.406072 ( 0.0000, 0.0000, 0.0000) 26 O 0.060409 3.130101 25.804320 ( 0.0000, 0.0000, 0.0000) 27 O 4.128142 4.656926 24.846284 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193979 6.222425 20.159617 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005764 6.187450 23.382551 ( 0.0000, 0.0000, 0.0000) 37 O 3.165428 6.212039 22.589738 ( 0.0000, 0.0000, 0.0000) 38 O 1.231401 7.761450 21.430279 ( 0.0000, 0.0000, 0.0000) 39 O 5.150935 7.767402 21.430035 ( 0.0000, 0.0000, 0.0000) 40 O 0.066124 6.178170 25.802857 ( 0.0000, 0.0000, 0.0000) 41 O 4.486430 7.819594 24.753021 ( 0.0000, 0.0000, 0.0000) 42 O 2.039268 7.747412 24.752015 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002086 -0.010314 21.448786 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189258 1.502143 21.454494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261411 -0.004104 25.012632 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063997 1.609940 24.740469 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012565 3.103169 21.442733 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183926 4.653592 21.396439 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013039 6.203728 21.442157 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188969 7.802706 21.453877 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.063836 7.702545 24.741946 ( 0.0000, 0.0000, 0.0000) 67 O 3.165507 0.011583 26.698167 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.258879 6.253403 24.481282 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.258642 3.062554 24.478622 ( 0.0000, 0.0000, 2.8000) 70 O 2.037644 1.564646 24.733876 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.215412 4.656156 24.620498 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:32:42 -3.67 +inf -508.052107 3 1 +3.5138 iter: 2 18:33:45 -1.98 -2.34 -543.469400 4 1 +4.6301 iter: 3 18:34:48 -2.10 -1.38 -507.838351 4 1 +2.6933 iter: 4 18:35:52 -2.77 -2.36 -507.791863 3 1 +3.1884 iter: 5 18:36:55 -3.24 -2.77 -507.796429 3 1 +3.2619 iter: 6 18:37:58 -3.59 -2.86 -507.773551 3 1 +3.3407 iter: 7 18:39:01 -3.91 -3.33 -507.767934 3 1 +3.3634 iter: 8 18:40:04 -4.46 -3.82 -507.776791 2 1 +3.3665 iter: 9 18:41:07 -4.93 -3.46 -507.772250 2 1 +3.3649 iter: 10 18:42:10 -5.33 -3.98 -507.771993 2 1 +3.3647 iter: 11 18:43:13 -5.70 -4.14 -507.772568 2 1 +3.3609 iter: 12 18:44:16 -5.94 -4.12 -507.772782 2 1 +3.3548 iter: 13 18:45:19 -6.14 -4.28 -507.772380 2 1 +3.3455 iter: 14 18:46:22 -6.37 -4.47 -507.772948 2 1 +3.3410 iter: 15 18:47:26 -6.74 -4.45 -507.772924 2 1 +3.3361 iter: 16 18:48:28 -6.87 -4.57 -507.772598 2 1 +3.3335 iter: 17 18:49:31 -7.15 -4.35 -507.773003 2 1 +3.3308 iter: 18 18:50:35 -7.62 -4.63 -507.772985 2 1 +3.3299 Converged after 18 iterations. Dipole moment: (-70.234266, -45.798392, -0.279505) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.343646) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000818) 1 O ( 0.000000, 0.000000, 0.026458) 2 O ( 0.000000, 0.000000, -0.009720) 3 O ( 0.000000, 0.000000, -0.009458) 4 O ( 0.000000, 0.000000, -0.021397) 5 O ( 0.000000, 0.000000, -0.002267) 6 O ( 0.000000, 0.000000, -0.000341) 7 O ( 0.000000, 0.000000, -0.000702) 8 O ( 0.000000, 0.000000, 0.010069) 9 O ( 0.000000, 0.000000, 0.001153) 10 O ( 0.000000, 0.000000, 0.003854) 11 O ( 0.000000, 0.000000, -0.000258) 12 O ( 0.000000, 0.000000, -0.050149) 13 O ( 0.000000, 0.000000, 0.075507) 14 O ( 0.000000, 0.000000, 0.000471) 15 O ( 0.000000, 0.000000, 0.025221) 16 O ( 0.000000, 0.000000, -0.009307) 17 O ( 0.000000, 0.000000, -0.009090) 18 O ( 0.000000, 0.000000, -0.004798) 19 O ( 0.000000, 0.000000, 0.001251) 20 O ( 0.000000, 0.000000, -0.000973) 21 O ( 0.000000, 0.000000, -0.000862) 22 O ( 0.000000, 0.000000, 0.004062) 23 O ( 0.000000, 0.000000, 0.041597) 24 O ( 0.000000, 0.000000, -0.003017) 25 O ( 0.000000, 0.000000, -0.005781) 26 O ( 0.000000, 0.000000, -0.127164) 27 O ( 0.000000, 0.000000, 0.171343) 28 O ( 0.000000, 0.000000, 0.000466) 29 O ( 0.000000, 0.000000, 0.025294) 30 O ( 0.000000, 0.000000, -0.009746) 31 O ( 0.000000, 0.000000, -0.009481) 32 O ( 0.000000, 0.000000, -0.005045) 33 O ( 0.000000, 0.000000, 0.001204) 34 O ( 0.000000, 0.000000, -0.000411) 35 O ( 0.000000, 0.000000, -0.000775) 36 O ( 0.000000, 0.000000, 0.004144) 37 O ( 0.000000, 0.000000, 0.042893) 38 O ( 0.000000, 0.000000, 0.003812) 39 O ( 0.000000, 0.000000, -0.000278) 40 O ( 0.000000, 0.000000, -0.123160) 41 O ( 0.000000, 0.000000, 0.075331) 42 O ( 0.000000, 0.000000, 0.025658) 43 O ( 0.000000, 0.000000, 0.137957) 44 O ( 0.000000, 0.000000, 0.136725) 45 O ( 0.000000, 0.000000, 0.136808) 46 Ru ( 0.000000, 0.000000, -0.145306) 47 Ru ( 0.000000, 0.000000, 0.564711) 48 Ru ( 0.000000, 0.000000, -0.058377) 49 Ru ( 0.000000, 0.000000, 0.022425) 50 Ru ( 0.000000, 0.000000, 0.115150) 51 Ru ( 0.000000, 0.000000, -0.082792) 52 Ru ( 0.000000, 0.000000, -0.021472) 53 Ru ( 0.000000, 0.000000, -0.475891) 54 Ru ( 0.000000, 0.000000, -0.139104) 55 Ru ( 0.000000, 0.000000, 0.565562) 56 Ru ( 0.000000, 0.000000, -0.069313) 57 Ru ( 0.000000, 0.000000, 0.031972) 58 Ru ( 0.000000, 0.000000, 0.005421) 59 Ru ( 0.000000, 0.000000, -0.104245) 60 Ru ( 0.000000, 0.000000, -0.140133) 61 Ru ( 0.000000, 0.000000, 0.566221) 62 Ru ( 0.000000, 0.000000, -0.068785) 63 Ru ( 0.000000, 0.000000, 0.022641) 64 Ru ( 0.000000, 0.000000, 0.002158) 65 Ru ( 0.000000, 0.000000, -0.077207) 66 Ru ( 0.000000, 0.000000, -0.462278) 67 O ( 0.000000, 0.000000, -0.074022) 68 Ni ( 0.000000, 0.000000, 1.105581) 69 Ni ( 0.000000, 0.000000, 1.102458) 70 O ( 0.000000, 0.000000, 0.025312) 71 Ni ( 0.000000, 0.000000, 0.391786) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.910600 Potential: -538.882332 External: +0.000000 XC: -381.291831 Entropy (-ST): -1.673402 Local: +23.327279 -------------------------- Free energy: -508.609686 Extrapolated: -507.772985 Dipole-layer corrected work functions: 5.648327, 6.496322 eV Spin contamination: 2.788996 electrons Fermi level: -6.07232 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25910 0.28873 -6.04144 0.14113 0 335 -6.16846 0.24113 -6.01595 0.12089 0 336 -6.11923 0.20506 -5.99174 0.10293 0 337 -6.06519 0.16073 -5.96278 0.08353 1 334 -6.22536 0.27402 -6.07292 0.16716 1 335 -6.19365 0.25696 -6.01171 0.11764 1 336 -6.12290 0.20793 -5.95054 0.07611 1 337 -6.09212 0.18311 -5.93080 0.06514 No gap Forces in eV/Ang: 0 O -0.00399 -0.00606 -0.32320 1 O 0.00209 0.00311 0.42922 2 O -0.47096 -0.00201 -0.66629 3 O 0.47278 -0.00368 -0.66690 4 O -0.00598 -0.00670 0.00774 5 O -0.03086 -0.03189 0.48444 6 O -0.01047 0.00328 -0.06615 7 O 0.01322 0.00329 -0.07712 8 O -0.00471 -0.00144 -0.01315 9 O 0.00039 0.00733 -0.05097 10 O -0.00268 -0.00183 -0.01003 11 O -0.01035 0.00141 -0.01385 12 O -0.06289 0.00746 0.11001 13 O 0.00060 -0.00107 0.01637 14 O 0.00266 0.01104 -0.34081 15 O -0.00315 0.01234 0.39282 16 O -0.47107 -0.00003 -0.66841 17 O 0.47024 0.00001 -0.66754 18 O -0.00748 -0.01105 0.00134 19 O -0.02057 -0.15152 0.49803 20 O -0.06321 -0.00747 -0.02802 21 O 0.06113 -0.00791 -0.03626 22 O 0.00456 0.00805 -0.01034 23 O 0.00042 -0.00170 0.02071 24 O 0.01125 -0.00041 0.00923 25 O -0.00402 0.00306 0.00767 26 O 0.02258 -0.04683 -0.01976 27 O 0.01269 -0.00262 0.00263 28 O 0.00277 -0.02116 -0.34037 29 O -0.00277 -0.00730 0.39398 30 O -0.47110 0.00160 -0.66637 31 O 0.47299 0.00333 -0.66701 32 O 0.00106 0.00326 0.02286 33 O -0.02208 0.08147 0.49580 34 O -0.01174 -0.01507 -0.06261 35 O 0.01473 -0.01518 -0.07352 36 O 0.00933 -0.01398 -0.00141 37 O -0.00000 0.00516 0.02586 38 O 0.00173 -0.00055 -0.01076 39 O -0.00714 0.00320 -0.00817 40 O 0.02425 0.03125 -0.01876 41 O -0.00100 0.00466 0.01857 42 O 0.06053 -0.02397 -0.02434 43 O 0.00164 0.00137 1.52985 44 O 0.00065 -0.00127 1.51214 45 O 0.00050 0.00449 1.51223 46 Ru -0.00246 -0.00000 1.63816 47 Ru -0.00468 0.02540 -2.46120 48 Ru -0.01110 -0.01356 0.13581 49 Ru 0.01541 0.02375 -0.27199 50 Ru 0.00635 0.00342 -0.01388 51 Ru -0.00586 -0.01317 0.02644 52 Ru -0.06974 -0.00563 0.03345 53 Ru -0.00626 -0.06228 0.02122 54 Ru 0.00094 0.00262 1.65633 55 Ru 0.00051 -0.00093 -2.43679 56 Ru 0.01510 -0.09233 0.24454 57 Ru -0.01502 0.00598 -0.35139 58 Ru 0.00721 0.00248 0.00182 59 Ru -0.01141 0.00140 0.01245 60 Ru 0.00106 -0.00306 1.65680 61 Ru -0.00468 -0.02595 -2.46345 62 Ru 0.01395 0.05749 0.23600 63 Ru 0.01516 -0.00484 -0.27402 64 Ru 0.00928 -0.00295 0.00926 65 Ru -0.00343 0.01399 0.02896 66 Ru -0.00115 0.05229 0.02951 67 O 0.04473 0.00055 0.03563 68 Ni 0.03088 -0.00128 0.00115 69 Ni 0.02756 -0.01308 -0.00880 70 O 0.03955 0.04461 0.01603 71 Ni -0.02729 -0.00887 0.01934 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195622 -0.007194 20.153030 ( 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 0.058255 -0.013757 23.381439 ( 0.0000, 0.0000, 0.0000) 9 O 3.200121 -0.009875 22.752305 ( 0.0000, 0.0000, 0.0000) 10 O 1.230981 1.541059 21.430590 ( 0.0000, 0.0000, 0.0000) 11 O 5.150580 1.536514 21.431633 ( 0.0000, 0.0000, 0.0000) 12 O 0.092348 -0.005073 25.787379 ( 0.0000, 0.0000, 0.0000) 13 O 4.488011 1.494682 24.746725 ( 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 3.194062 3.084395 20.159823 ( 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 -0.004594 3.119261 23.382220 ( 0.0000, 0.0000, 0.0000) 23 O 3.165370 3.091645 22.588889 ( 0.0000, 0.0000, 0.0000) 24 O 1.231852 4.653287 21.400401 ( 0.0000, 0.0000, 0.0000) 25 O 5.134277 4.651802 21.406317 ( 0.0000, 0.0000, 0.0000) 26 O 0.062229 3.126344 25.803271 ( 0.0000, 0.0000, 0.0000) 27 O 4.127737 4.656640 24.847197 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193954 6.223473 20.160040 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004477 6.187169 23.382964 ( 0.0000, 0.0000, 0.0000) 37 O 3.165377 6.214059 22.591841 ( 0.0000, 0.0000, 0.0000) 38 O 1.231412 7.761531 21.429367 ( 0.0000, 0.0000, 0.0000) 39 O 5.150464 7.767791 21.429241 ( 0.0000, 0.0000, 0.0000) 40 O 0.068158 6.180676 25.802171 ( 0.0000, 0.0000, 0.0000) 41 O 4.486823 7.820657 24.754154 ( 0.0000, 0.0000, 0.0000) 42 O 2.042557 7.747723 24.751510 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001855 -0.010245 21.447900 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188724 1.502084 21.455406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.256345 -0.004427 25.016056 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061886 1.605845 24.742207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012608 3.103057 21.443171 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183904 4.653650 21.396198 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012985 6.203865 21.442796 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188610 7.802847 21.455036 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.062123 7.705631 24.744435 ( 0.0000, 0.0000, 0.0000) 67 O 3.168215 0.011296 26.701175 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.264995 6.251338 24.481280 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.264245 3.063183 24.477542 ( 0.0000, 0.0000, 2.8000) 70 O 2.040055 1.565253 24.735465 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.217993 4.655730 24.622471 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:52:51 -2.89 +inf -507.836269 3 1 +3.3171 iter: 2 18:53:54 -2.55 -2.64 -516.846994 3 1 +3.1462 iter: 3 18:54:58 -2.53 -1.66 -507.662223 3 1 +3.0916 iter: 4 18:56:01 -3.28 -3.11 -507.764110 3 1 +3.2213 iter: 5 18:57:04 -3.62 -3.13 -507.771468 2 1 +3.2700 iter: 6 18:58:07 -3.98 -3.47 -507.774461 3 1 +3.2529 iter: 7 18:59:10 -4.47 -3.55 -507.776780 2 1 +3.2529 iter: 8 19:00:13 -4.78 -3.62 -507.774063 3 1 +3.2492 iter: 9 19:01:16 -5.31 -3.74 -507.776526 2 1 +3.2467 iter: 10 19:02:19 -5.61 -3.87 -507.775133 2 1 +3.2398 iter: 11 19:03:22 -5.69 -3.86 -507.777985 2 1 +3.2279 iter: 12 19:04:26 -5.85 -3.91 -507.776696 2 1 +3.2137 iter: 13 19:05:29 -6.05 -4.16 -507.777037 2 1 +3.2120 iter: 14 19:06:31 -6.32 -4.15 -507.777430 2 1 +3.2030 iter: 15 19:07:35 -6.68 -4.43 -507.777575 2 1 +3.1966 iter: 16 19:08:38 -6.84 -4.46 -507.777321 2 1 +3.1918 iter: 17 19:09:40 -7.07 -4.36 -507.777755 2 1 +3.1878 iter: 18 19:10:43 -7.13 -4.56 -507.777822 2 1 +3.1820 iter: 19 19:11:47 -7.05 -4.59 -507.778091 2 1 +3.1779 iter: 20 19:12:50 -6.84 -4.43 -507.778491 2 1 +3.1675 iter: 21 19:13:52 -6.50 -4.65 -507.779156 2 1 +3.1535 iter: 22 19:14:56 -6.41 -4.79 -507.779241 2 1 +3.1437 iter: 23 19:15:59 -6.65 -4.61 -507.779520 2 1 +3.1378 iter: 24 19:17:02 -7.03 -4.73 -507.779488 2 1 +3.1385 iter: 25 19:18:05 -7.79 -4.76 -507.779489 2 1 +3.1386 Converged after 25 iterations. Dipole moment: (-70.192674, -45.775348, -0.277465) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.155745) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000973) 1 O ( 0.000000, 0.000000, 0.026598) 2 O ( 0.000000, 0.000000, -0.009953) 3 O ( 0.000000, 0.000000, -0.009694) 4 O ( 0.000000, 0.000000, -0.022008) 5 O ( 0.000000, 0.000000, -0.002482) 6 O ( 0.000000, 0.000000, -0.000313) 7 O ( 0.000000, 0.000000, -0.000623) 8 O ( 0.000000, 0.000000, 0.008650) 9 O ( 0.000000, 0.000000, 0.001374) 10 O ( 0.000000, 0.000000, 0.004496) 11 O ( 0.000000, 0.000000, -0.000144) 12 O ( 0.000000, 0.000000, -0.067264) 13 O ( 0.000000, 0.000000, 0.074618) 14 O ( 0.000000, 0.000000, 0.000521) 15 O ( 0.000000, 0.000000, 0.025348) 16 O ( 0.000000, 0.000000, -0.009434) 17 O ( 0.000000, 0.000000, -0.009212) 18 O ( 0.000000, 0.000000, -0.005029) 19 O ( 0.000000, 0.000000, 0.001330) 20 O ( 0.000000, 0.000000, -0.001032) 21 O ( 0.000000, 0.000000, -0.000854) 22 O ( 0.000000, 0.000000, 0.003942) 23 O ( 0.000000, 0.000000, 0.042091) 24 O ( 0.000000, 0.000000, -0.003137) 25 O ( 0.000000, 0.000000, -0.006302) 26 O ( 0.000000, 0.000000, -0.144132) 27 O ( 0.000000, 0.000000, 0.174440) 28 O ( 0.000000, 0.000000, 0.000530) 29 O ( 0.000000, 0.000000, 0.025399) 30 O ( 0.000000, 0.000000, -0.009978) 31 O ( 0.000000, 0.000000, -0.009716) 32 O ( 0.000000, 0.000000, -0.005259) 33 O ( 0.000000, 0.000000, 0.001295) 34 O ( 0.000000, 0.000000, -0.000393) 35 O ( 0.000000, 0.000000, -0.000707) 36 O ( 0.000000, 0.000000, 0.003941) 37 O ( 0.000000, 0.000000, 0.043280) 38 O ( 0.000000, 0.000000, 0.004444) 39 O ( 0.000000, 0.000000, -0.000171) 40 O ( 0.000000, 0.000000, -0.139863) 41 O ( 0.000000, 0.000000, 0.074434) 42 O ( 0.000000, 0.000000, 0.024871) 43 O ( 0.000000, 0.000000, 0.139426) 44 O ( 0.000000, 0.000000, 0.138086) 45 O ( 0.000000, 0.000000, 0.138151) 46 Ru ( 0.000000, 0.000000, -0.149877) 47 Ru ( 0.000000, 0.000000, 0.569340) 48 Ru ( 0.000000, 0.000000, -0.058016) 49 Ru ( 0.000000, 0.000000, 0.020965) 50 Ru ( 0.000000, 0.000000, 0.132146) 51 Ru ( 0.000000, 0.000000, -0.088211) 52 Ru ( 0.000000, 0.000000, -0.022925) 53 Ru ( 0.000000, 0.000000, -0.555639) 54 Ru ( 0.000000, 0.000000, -0.139801) 55 Ru ( 0.000000, 0.000000, 0.569289) 56 Ru ( 0.000000, 0.000000, -0.070108) 57 Ru ( 0.000000, 0.000000, 0.031367) 58 Ru ( 0.000000, 0.000000, 0.006879) 59 Ru ( 0.000000, 0.000000, -0.101607) 60 Ru ( 0.000000, 0.000000, -0.140791) 61 Ru ( 0.000000, 0.000000, 0.570618) 62 Ru ( 0.000000, 0.000000, -0.069759) 63 Ru ( 0.000000, 0.000000, 0.021453) 64 Ru ( 0.000000, 0.000000, 0.002577) 65 Ru ( 0.000000, 0.000000, -0.082335) 66 Ru ( 0.000000, 0.000000, -0.539580) 67 O ( 0.000000, 0.000000, -0.077103) 68 Ni ( 0.000000, 0.000000, 1.108779) 69 Ni ( 0.000000, 0.000000, 1.106204) 70 O ( 0.000000, 0.000000, 0.024645) 71 Ni ( 0.000000, 0.000000, 0.426450) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +390.200914 Potential: -539.086170 External: +0.000000 XC: -381.388391 Entropy (-ST): -1.669443 Local: +23.328879 -------------------------- Free energy: -508.614211 Extrapolated: -507.779489 Dipole-layer corrected work functions: 5.649386, 6.491192 eV Spin contamination: 3.055560 electrons Fermi level: -6.07029 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25487 0.28788 -6.05050 0.15023 0 335 -6.16486 0.24008 -6.01418 0.12110 0 336 -6.10991 0.19926 -5.99294 0.10524 0 337 -6.05305 0.15234 -5.97306 0.09147 1 334 -6.22156 0.27316 -6.07648 0.17182 1 335 -6.19133 0.25679 -6.01156 0.11908 1 336 -6.10788 0.19763 -5.94977 0.07685 1 337 -6.08879 0.18204 -5.93140 0.06653 No gap Forces in eV/Ang: 0 O -0.00392 -0.00606 -0.32344 1 O 0.00213 0.00314 0.43015 2 O -0.47074 -0.00209 -0.66969 3 O 0.47247 -0.00377 -0.67016 4 O -0.00646 -0.00198 0.02543 5 O -0.03045 -0.03168 0.48375 6 O -0.00968 0.00282 -0.06761 7 O 0.01184 0.00261 -0.07882 8 O 0.00343 0.00155 0.00724 9 O -0.00449 0.00388 -0.03081 10 O 0.00060 0.00121 -0.00663 11 O -0.00167 -0.00051 -0.00786 12 O -0.01691 -0.01133 0.11037 13 O -0.04224 -0.01444 0.01945 14 O 0.00277 0.01027 -0.34032 15 O -0.00287 0.01236 0.39473 16 O -0.47087 0.00006 -0.67157 17 O 0.47012 0.00008 -0.67067 18 O -0.00583 0.00788 0.01866 19 O -0.02030 -0.15019 0.49980 20 O -0.06264 -0.00699 -0.02831 21 O 0.06034 -0.00720 -0.03717 22 O -0.00664 0.00376 0.00638 23 O 0.00255 0.03743 -0.01672 24 O 0.00488 0.00134 0.00772 25 O 0.00569 0.00121 0.00851 26 O 0.02732 -0.04452 -0.02140 27 O 0.08428 -0.01175 0.02307 28 O 0.00288 -0.02021 -0.33978 29 O -0.00275 -0.00734 0.39678 30 O -0.47095 0.00162 -0.66970 31 O 0.47274 0.00334 -0.67023 32 O -0.00211 -0.01598 0.01798 33 O -0.02215 0.08065 0.49975 34 O -0.01116 -0.01548 -0.06432 35 O 0.01381 -0.01550 -0.07529 36 O -0.00317 -0.00700 0.00852 37 O 0.00298 -0.03098 -0.00646 38 O 0.00324 -0.00146 -0.00671 39 O 0.00135 -0.00109 -0.00127 40 O 0.02553 0.04466 -0.01202 41 O -0.03606 0.00811 0.01782 42 O 0.00501 -0.01348 -0.01846 43 O 0.00151 0.00110 1.52892 44 O 0.00078 -0.00118 1.51114 45 O 0.00067 0.00477 1.51124 46 Ru -0.00247 -0.00014 1.63461 47 Ru -0.00484 0.02503 -2.46471 48 Ru -0.01067 -0.01531 0.13689 49 Ru 0.01554 0.02780 -0.27093 50 Ru -0.00675 0.00170 -0.02873 51 Ru 0.00122 -0.02839 0.00321 52 Ru 0.03231 0.00177 0.02570 53 Ru 0.01847 -0.02106 -0.00806 54 Ru 0.00108 0.00257 1.65333 55 Ru 0.00028 -0.00096 -2.43984 56 Ru 0.01426 -0.09479 0.24388 57 Ru -0.01565 0.00612 -0.35031 58 Ru 0.00321 0.00577 0.00656 59 Ru -0.01444 0.00395 0.03807 60 Ru 0.00118 -0.00289 1.65384 61 Ru -0.00474 -0.02554 -2.46653 62 Ru 0.01409 0.06105 0.24209 63 Ru 0.01505 -0.00936 -0.27252 64 Ru 0.00620 -0.00417 0.01562 65 Ru 0.00340 0.02500 0.01031 66 Ru 0.01867 0.01818 -0.00601 67 O 0.02628 0.00284 0.04174 68 Ni -0.02606 0.05775 0.00850 69 Ni -0.02588 -0.05631 0.00822 70 O -0.00889 0.01674 0.00917 71 Ni -0.01385 -0.01011 -0.00358 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195535 -0.007511 20.152522 ( 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 0.058113 -0.013844 23.381126 ( 0.0000, 0.0000, 0.0000) 9 O 3.199805 -0.009463 22.751580 ( 0.0000, 0.0000, 0.0000) 10 O 1.230854 1.540893 21.429805 ( 0.0000, 0.0000, 0.0000) 11 O 5.150019 1.536442 21.430567 ( 0.0000, 0.0000, 0.0000) 12 O 0.088780 -0.005231 25.793554 ( 0.0000, 0.0000, 0.0000) 13 O 4.487478 1.493848 24.747268 ( 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 3.193797 3.084206 20.159756 ( 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 -0.004045 3.119083 23.382457 ( 0.0000, 0.0000, 0.0000) 23 O 3.165530 3.090866 22.588535 ( 0.0000, 0.0000, 0.0000) 24 O 1.231869 4.653284 21.400782 ( 0.0000, 0.0000, 0.0000) 25 O 5.134323 4.651858 21.406537 ( 0.0000, 0.0000, 0.0000) 26 O 0.063901 3.123161 25.802339 ( 0.0000, 0.0000, 0.0000) 27 O 4.130221 4.656179 24.849294 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193937 6.223717 20.160594 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003680 6.187139 23.383338 ( 0.0000, 0.0000, 0.0000) 37 O 3.165691 6.214930 22.592197 ( 0.0000, 0.0000, 0.0000) 38 O 1.231432 7.761601 21.428627 ( 0.0000, 0.0000, 0.0000) 39 O 5.150134 7.768067 21.428692 ( 0.0000, 0.0000, 0.0000) 40 O 0.069948 6.183124 25.801793 ( 0.0000, 0.0000, 0.0000) 41 O 4.486396 7.821375 24.754899 ( 0.0000, 0.0000, 0.0000) 42 O 2.043877 7.748432 24.751296 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001917 -0.010174 21.446895 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188380 1.501169 21.455612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.253752 -0.004581 25.018959 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061212 1.602718 24.743319 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012676 3.103029 21.443693 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183565 4.653811 21.396356 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012960 6.203905 21.443475 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188396 7.803781 21.455654 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.061638 7.707968 24.746024 ( 0.0000, 0.0000, 0.0000) 67 O 3.170058 0.011028 26.704024 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.268476 6.252501 24.481680 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.267418 3.061364 24.477152 ( 0.0000, 0.0000, 2.8000) 70 O 2.040656 1.564952 24.736752 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.219600 4.655418 24.623792 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:20:22 -3.24 +inf -507.790536 3 1 +3.0490 iter: 2 19:21:26 -3.64 -3.13 -508.193652 3 1 +3.2000 iter: 3 19:22:29 -3.70 -2.26 -507.802357 2 1 +3.1721 iter: 4 19:23:32 -4.25 -3.09 -507.782690 3 1 +3.0950 iter: 5 19:24:35 -4.92 -3.72 -507.784444 2 1 +3.0807 iter: 6 19:25:38 -5.24 -3.75 -507.782059 2 1 +3.0790 iter: 7 19:26:41 -5.89 -3.76 -507.782814 2 1 +3.0758 iter: 8 19:27:44 -6.06 -3.96 -507.783155 2 1 +3.0675 iter: 9 19:28:47 -6.05 -4.12 -507.784453 2 1 +3.0618 iter: 10 19:29:50 -5.96 -4.14 -507.784985 2 1 +3.0470 iter: 11 19:30:53 -6.34 -4.02 -507.784118 2 1 +3.0442 iter: 12 19:31:56 -6.57 -4.33 -507.784627 2 1 +3.0383 iter: 13 19:32:59 -6.85 -4.54 -507.784890 2 1 +3.0341 iter: 14 19:34:02 -6.95 -4.50 -507.784712 2 1 +3.0284 iter: 15 19:35:06 -7.01 -4.48 -507.785021 2 1 +3.0260 iter: 16 19:36:09 -7.12 -4.45 -507.785280 2 1 +3.0214 iter: 17 19:37:12 -7.11 -4.69 -507.785493 2 1 +3.0161 iter: 18 19:38:15 -6.82 -4.63 -507.785913 2 1 +3.0076 iter: 19 19:39:18 -6.62 -4.73 -507.786667 2 1 +2.9987 iter: 20 19:40:21 -6.68 -4.55 -507.786661 2 1 +2.9920 iter: 21 19:41:24 -6.96 -4.82 -507.786703 2 1 +2.9890 iter: 22 19:42:28 -7.31 -4.76 -507.786552 2 1 +2.9898 iter: 23 19:43:31 -7.73 -4.55 -507.786477 2 1 +2.9911 Converged after 23 iterations. Dipole moment: (-70.219537, -45.733355, -0.276817) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.001518) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001115) 1 O ( 0.000000, 0.000000, 0.026639) 2 O ( 0.000000, 0.000000, -0.010178) 3 O ( 0.000000, 0.000000, -0.009922) 4 O ( 0.000000, 0.000000, -0.022414) 5 O ( 0.000000, 0.000000, -0.002580) 6 O ( 0.000000, 0.000000, -0.000314) 7 O ( 0.000000, 0.000000, -0.000585) 8 O ( 0.000000, 0.000000, 0.007197) 9 O ( 0.000000, 0.000000, 0.001787) 10 O ( 0.000000, 0.000000, 0.005084) 11 O ( 0.000000, 0.000000, 0.000017) 12 O ( 0.000000, 0.000000, -0.083925) 13 O ( 0.000000, 0.000000, 0.074157) 14 O ( 0.000000, 0.000000, 0.000491) 15 O ( 0.000000, 0.000000, 0.025404) 16 O ( 0.000000, 0.000000, -0.009587) 17 O ( 0.000000, 0.000000, -0.009361) 18 O ( 0.000000, 0.000000, -0.005161) 19 O ( 0.000000, 0.000000, 0.001426) 20 O ( 0.000000, 0.000000, -0.001086) 21 O ( 0.000000, 0.000000, -0.000852) 22 O ( 0.000000, 0.000000, 0.003844) 23 O ( 0.000000, 0.000000, 0.042501) 24 O ( 0.000000, 0.000000, -0.003315) 25 O ( 0.000000, 0.000000, -0.006776) 26 O ( 0.000000, 0.000000, -0.159481) 27 O ( 0.000000, 0.000000, 0.178063) 28 O ( 0.000000, 0.000000, 0.000516) 29 O ( 0.000000, 0.000000, 0.025444) 30 O ( 0.000000, 0.000000, -0.010202) 31 O ( 0.000000, 0.000000, -0.009943) 32 O ( 0.000000, 0.000000, -0.005403) 33 O ( 0.000000, 0.000000, 0.001403) 34 O ( 0.000000, 0.000000, -0.000399) 35 O ( 0.000000, 0.000000, -0.000675) 36 O ( 0.000000, 0.000000, 0.003673) 37 O ( 0.000000, 0.000000, 0.043665) 38 O ( 0.000000, 0.000000, 0.005033) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.155722) 41 O ( 0.000000, 0.000000, 0.073943) 42 O ( 0.000000, 0.000000, 0.024089) 43 O ( 0.000000, 0.000000, 0.140597) 44 O ( 0.000000, 0.000000, 0.139104) 45 O ( 0.000000, 0.000000, 0.139158) 46 Ru ( 0.000000, 0.000000, -0.154078) 47 Ru ( 0.000000, 0.000000, 0.574276) 48 Ru ( 0.000000, 0.000000, -0.058233) 49 Ru ( 0.000000, 0.000000, 0.019522) 50 Ru ( 0.000000, 0.000000, 0.150010) 51 Ru ( 0.000000, 0.000000, -0.091378) 52 Ru ( 0.000000, 0.000000, -0.023195) 53 Ru ( 0.000000, 0.000000, -0.632544) 54 Ru ( 0.000000, 0.000000, -0.141508) 55 Ru ( 0.000000, 0.000000, 0.573443) 56 Ru ( 0.000000, 0.000000, -0.071254) 57 Ru ( 0.000000, 0.000000, 0.031078) 58 Ru ( 0.000000, 0.000000, 0.006599) 59 Ru ( 0.000000, 0.000000, -0.099120) 60 Ru ( 0.000000, 0.000000, -0.142415) 61 Ru ( 0.000000, 0.000000, 0.575333) 62 Ru ( 0.000000, 0.000000, -0.071018) 63 Ru ( 0.000000, 0.000000, 0.020204) 64 Ru ( 0.000000, 0.000000, 0.001781) 65 Ru ( 0.000000, 0.000000, -0.085468) 66 Ru ( 0.000000, 0.000000, -0.617923) 67 O ( 0.000000, 0.000000, -0.079604) 68 Ni ( 0.000000, 0.000000, 1.115237) 69 Ni ( 0.000000, 0.000000, 1.112922) 70 O ( 0.000000, 0.000000, 0.023917) 71 Ni ( 0.000000, 0.000000, 0.466445) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +390.755560 Potential: -539.505914 External: +0.000000 XC: -381.532181 Entropy (-ST): -1.662834 Local: +23.327475 -------------------------- Free energy: -508.617894 Extrapolated: -507.786477 Dipole-layer corrected work functions: 5.649623, 6.489463 eV Spin contamination: 3.309898 electrons Fermi level: -6.06954 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25273 0.28733 -6.06052 0.15915 0 335 -6.16369 0.23980 -6.01372 0.12132 0 336 -6.10429 0.19533 -5.99424 0.10672 0 337 -6.05196 0.15205 -5.98012 0.09675 1 334 -6.21942 0.27246 -6.07817 0.17385 1 335 -6.19045 0.25671 -6.01138 0.11952 1 336 -6.09923 0.19122 -5.94988 0.07736 1 337 -6.08627 0.18057 -5.93150 0.06698 No gap Forces in eV/Ang: 0 O -0.00393 -0.00598 -0.32467 1 O 0.00213 0.00337 0.43042 2 O -0.47186 -0.00214 -0.66975 3 O 0.47356 -0.00384 -0.67017 4 O -0.00733 0.00062 0.02631 5 O -0.03095 -0.03149 0.47776 6 O -0.00977 0.00313 -0.06928 7 O 0.01148 0.00257 -0.08099 8 O 0.00988 0.00333 0.00927 9 O -0.00627 0.00051 -0.00931 10 O 0.00169 0.00364 -0.00269 11 O 0.00631 0.00255 -0.00075 12 O -0.00261 -0.02409 0.15602 13 O -0.04461 -0.02369 0.01994 14 O 0.00287 0.00909 -0.34132 15 O -0.00279 0.01239 0.39441 16 O -0.47189 -0.00001 -0.67148 17 O 0.47117 0.00000 -0.67056 18 O -0.00476 0.01153 0.02317 19 O -0.02028 -0.14787 0.50098 20 O -0.06298 -0.00679 -0.02879 21 O 0.06063 -0.00669 -0.03803 22 O -0.01121 0.00222 0.00988 23 O 0.00317 0.03805 -0.01413 24 O -0.00220 0.00150 0.00535 25 O 0.00636 0.00073 0.00875 26 O 0.02637 -0.03024 -0.02317 27 O 0.05881 -0.01140 0.01686 28 O 0.00301 -0.01898 -0.34062 29 O -0.00281 -0.00758 0.39684 30 O -0.47201 0.00176 -0.66977 31 O 0.47376 0.00349 -0.67024 32 O -0.00464 -0.01696 0.00911 33 O -0.02221 0.07874 0.50236 34 O -0.01096 -0.01631 -0.06625 35 O 0.01329 -0.01622 -0.07756 36 O -0.00975 -0.00779 0.01335 37 O 0.00184 -0.03220 -0.00613 38 O 0.00238 -0.00197 -0.00221 39 O 0.00809 -0.00609 0.00428 40 O 0.02661 0.04984 -0.01560 41 O -0.03472 0.01890 0.01617 42 O -0.01651 0.00280 -0.01092 43 O 0.00144 0.00109 1.52873 44 O 0.00086 -0.00133 1.51075 45 O 0.00078 0.00499 1.51093 46 Ru -0.00246 0.00008 1.63584 47 Ru -0.00496 0.02518 -2.46584 48 Ru -0.01035 -0.01601 0.13161 49 Ru 0.01577 0.03174 -0.27332 50 Ru -0.00911 -0.00002 -0.03202 51 Ru 0.00359 -0.00687 -0.01370 52 Ru 0.07209 0.00646 0.03364 53 Ru 0.02784 -0.01621 -0.03674 54 Ru 0.00114 0.00214 1.65469 55 Ru 0.00008 -0.00143 -2.44013 56 Ru 0.01418 -0.09539 0.24613 57 Ru -0.01608 0.00591 -0.34938 58 Ru -0.00178 0.00084 0.00667 59 Ru -0.00621 0.00039 0.03538 60 Ru 0.00122 -0.00269 1.65508 61 Ru -0.00481 -0.02524 -2.46739 62 Ru 0.01431 0.06197 0.24853 63 Ru 0.01524 -0.01338 -0.27451 64 Ru 0.00126 0.00116 0.01457 65 Ru 0.00607 0.00331 -0.00648 66 Ru 0.02797 0.01371 -0.03796 67 O 0.01408 0.00718 0.01970 68 Ni -0.04015 0.04219 0.00812 69 Ni -0.04063 -0.04030 0.01114 70 O -0.01829 -0.00684 0.00743 71 Ni -0.01872 -0.01046 -0.01467 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195033 -0.008967 20.150087 ( 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 0.057804 -0.014158 23.379837 ( 0.0000, 0.0000, 0.0000) 9 O 3.197993 -0.007535 22.749233 ( 0.0000, 0.0000, 0.0000) 10 O 1.230280 1.540183 21.425929 ( 0.0000, 0.0000, 0.0000) 11 O 5.147633 1.536198 21.425432 ( 0.0000, 0.0000, 0.0000) 12 O 0.071259 -0.007039 25.828829 ( 0.0000, 0.0000, 0.0000) 13 O 4.484064 1.488774 24.750158 ( 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 3.192493 3.083694 20.159867 ( 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 -0.001556 3.118030 23.384067 ( 0.0000, 0.0000, 0.0000) 23 O 3.166467 3.087302 22.586318 ( 0.0000, 0.0000, 0.0000) 24 O 1.231472 4.653299 21.402631 ( 0.0000, 0.0000, 0.0000) 25 O 5.134719 4.652102 21.407723 ( 0.0000, 0.0000, 0.0000) 26 O 0.072712 3.107265 25.797305 ( 0.0000, 0.0000, 0.0000) 27 O 4.142870 4.653672 24.860255 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193671 6.224686 20.162947 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000014 6.186999 23.385659 ( 0.0000, 0.0000, 0.0000) 37 O 3.167355 6.218966 22.593651 ( 0.0000, 0.0000, 0.0000) 38 O 1.231501 7.761937 21.425037 ( 0.0000, 0.0000, 0.0000) 39 O 5.148877 7.769193 21.426203 ( 0.0000, 0.0000, 0.0000) 40 O 0.079474 6.196480 25.799667 ( 0.0000, 0.0000, 0.0000) 41 O 4.483845 7.825815 24.758684 ( 0.0000, 0.0000, 0.0000) 42 O 2.048860 7.753353 24.750741 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002516 -0.009915 21.441267 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186783 1.497310 21.455395 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243645 -0.005034 25.034695 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058589 1.586917 24.747126 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013349 3.102620 21.446493 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182178 4.654489 21.397375 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013138 6.204411 21.447056 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187497 7.807689 21.457676 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.059944 7.719717 24.752056 ( 0.0000, 0.0000, 0.0000) 67 O 3.178846 0.009888 26.717726 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.285145 6.258618 24.483887 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.282473 3.052038 24.475501 ( 0.0000, 0.0000, 2.8000) 70 O 2.042605 1.561568 24.743388 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.228108 4.653755 24.629820 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:45:49 -1.86 +inf -507.850090 3 1 +2.7720 iter: 2 19:46:52 -2.56 -2.68 -508.194773 3 1 +3.2260 iter: 3 19:47:55 -2.89 -2.38 -508.762974 3 1 +3.1333 iter: 4 19:48:58 -3.19 -2.07 -507.791841 3 1 +2.9396 iter: 5 19:50:01 -3.65 -2.98 -507.840787 3 1 +2.8827 iter: 6 19:51:05 -4.02 -2.81 -507.790778 3 1 +2.8811 iter: 7 19:52:08 -4.56 -3.21 -507.794824 2 1 +2.8982 iter: 8 19:53:10 -4.86 -3.10 -507.792488 2 1 +2.8892 iter: 9 19:54:13 -4.65 -3.38 -507.811051 2 1 +2.8460 iter: 10 19:55:17 -4.71 -3.05 -507.796581 2 1 +2.8560 iter: 11 19:56:20 -4.96 -3.51 -507.793426 3 1 +2.8401 iter: 12 19:57:23 -5.01 -3.64 -507.798175 3 1 +2.8423 iter: 13 19:58:26 -5.52 -3.69 -507.798099 2 1 +2.8283 iter: 14 19:59:29 -5.79 -3.77 -507.797043 2 1 +2.8253 iter: 15 20:00:32 -6.30 -4.05 -507.797749 2 1 +2.8208 iter: 16 20:01:35 -6.47 -4.00 -507.797905 2 1 +2.8200 iter: 17 20:02:38 -5.98 -4.07 -507.798765 2 1 +2.8086 iter: 18 20:03:41 -6.10 -4.13 -507.800024 2 1 +2.8063 iter: 19 20:04:44 -6.14 -4.25 -507.800414 2 1 +2.7985 iter: 20 20:05:47 -6.09 -4.38 -507.800901 2 1 +2.7927 iter: 21 20:06:50 -6.37 -4.18 -507.801492 2 1 +2.7872 iter: 22 20:07:53 -6.64 -4.45 -507.801711 2 1 +2.7853 iter: 23 20:08:56 -6.85 -4.33 -507.802021 2 1 +2.7824 iter: 24 20:09:59 -6.79 -4.40 -507.802884 2 1 +2.7805 iter: 25 20:11:02 -6.74 -4.50 -507.803236 2 1 +2.7759 iter: 26 20:12:05 -6.95 -4.49 -507.803078 2 1 +2.7740 iter: 27 20:13:08 -6.77 -4.50 -507.803886 2 1 +2.7709 iter: 28 20:14:10 -6.36 -4.64 -507.804992 2 1 +2.7669 iter: 29 20:15:13 -6.15 -4.52 -507.805866 2 1 +2.7593 iter: 30 20:16:17 -6.12 -4.50 -507.806426 2 1 +2.7537 iter: 31 20:17:20 -6.29 -4.80 -507.806902 2 1 +2.7495 iter: 32 20:18:22 -6.73 -4.75 -507.807005 2 1 +2.7471 iter: 33 20:19:26 -6.70 -4.71 -507.807533 2 1 +2.7448 iter: 34 20:20:29 -6.59 -4.68 -507.807915 2 1 +2.7431 iter: 35 20:21:32 -6.63 -4.80 -507.808219 2 1 +2.7408 iter: 36 20:22:35 -6.86 -4.85 -507.808469 2 1 +2.7392 iter: 37 20:23:38 -7.17 -4.75 -507.808349 2 1 +2.7379 iter: 38 20:24:41 -7.26 -4.59 -507.808128 2 1 +2.7382 iter: 39 20:25:44 -6.90 -4.60 -507.808555 2 1 +2.7379 iter: 40 20:26:47 -6.78 -4.56 -507.808919 2 1 +2.7358 iter: 41 20:27:50 -6.51 -4.68 -507.809422 2 1 +2.7334 iter: 42 20:28:53 -6.27 -4.72 -507.810137 2 1 +2.7322 iter: 43 20:29:56 -6.59 -4.80 -507.810054 2 1 +2.7305 iter: 44 20:30:59 -6.61 -4.91 -507.810421 2 1 +2.7310 iter: 45 20:32:02 -6.94 -4.89 -507.810190 2 1 +2.7307 iter: 46 20:33:05 -7.65 -4.97 -507.810265 2 1 +2.7328 Converged after 46 iterations. Dipole moment: (-70.280129, -45.485785, -0.277863) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.725174) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001719) 1 O ( 0.000000, 0.000000, 0.026925) 2 O ( 0.000000, 0.000000, -0.010199) 3 O ( 0.000000, 0.000000, -0.009973) 4 O ( 0.000000, 0.000000, -0.024256) 5 O ( 0.000000, 0.000000, -0.002619) 6 O ( 0.000000, 0.000000, -0.000278) 7 O ( 0.000000, 0.000000, -0.000422) 8 O ( 0.000000, 0.000000, 0.000777) 9 O ( 0.000000, 0.000000, 0.002646) 10 O ( 0.000000, 0.000000, 0.006263) 11 O ( 0.000000, 0.000000, 0.000042) 12 O ( 0.000000, 0.000000, -0.125710) 13 O ( 0.000000, 0.000000, 0.075209) 14 O ( 0.000000, 0.000000, 0.000391) 15 O ( 0.000000, 0.000000, 0.025660) 16 O ( 0.000000, 0.000000, -0.009510) 17 O ( 0.000000, 0.000000, -0.009271) 18 O ( 0.000000, 0.000000, -0.005708) 19 O ( 0.000000, 0.000000, 0.001511) 20 O ( 0.000000, 0.000000, -0.001191) 21 O ( 0.000000, 0.000000, -0.000827) 22 O ( 0.000000, 0.000000, 0.005522) 23 O ( 0.000000, 0.000000, 0.044223) 24 O ( 0.000000, 0.000000, -0.004229) 25 O ( 0.000000, 0.000000, -0.007976) 26 O ( 0.000000, 0.000000, -0.196811) 27 O ( 0.000000, 0.000000, 0.192852) 28 O ( 0.000000, 0.000000, 0.000477) 29 O ( 0.000000, 0.000000, 0.025646) 30 O ( 0.000000, 0.000000, -0.010219) 31 O ( 0.000000, 0.000000, -0.009991) 32 O ( 0.000000, 0.000000, -0.006006) 33 O ( 0.000000, 0.000000, 0.001558) 34 O ( 0.000000, 0.000000, -0.000383) 35 O ( 0.000000, 0.000000, -0.000527) 36 O ( 0.000000, 0.000000, 0.004541) 37 O ( 0.000000, 0.000000, 0.045431) 38 O ( 0.000000, 0.000000, 0.006240) 39 O ( 0.000000, 0.000000, 0.000054) 40 O ( 0.000000, 0.000000, -0.195047) 41 O ( 0.000000, 0.000000, 0.074812) 42 O ( 0.000000, 0.000000, 0.023701) 43 O ( 0.000000, 0.000000, 0.141223) 44 O ( 0.000000, 0.000000, 0.139370) 45 O ( 0.000000, 0.000000, 0.139388) 46 Ru ( 0.000000, 0.000000, -0.154819) 47 Ru ( 0.000000, 0.000000, 0.576863) 48 Ru ( 0.000000, 0.000000, -0.055313) 49 Ru ( 0.000000, 0.000000, 0.014249) 50 Ru ( 0.000000, 0.000000, 0.208752) 51 Ru ( 0.000000, 0.000000, -0.107322) 52 Ru ( 0.000000, 0.000000, -0.021644) 53 Ru ( 0.000000, 0.000000, -0.837695) 54 Ru ( 0.000000, 0.000000, -0.139995) 55 Ru ( 0.000000, 0.000000, 0.574200) 56 Ru ( 0.000000, 0.000000, -0.072436) 57 Ru ( 0.000000, 0.000000, 0.031796) 58 Ru ( 0.000000, 0.000000, -0.012390) 59 Ru ( 0.000000, 0.000000, -0.089473) 60 Ru ( 0.000000, 0.000000, -0.140351) 61 Ru ( 0.000000, 0.000000, 0.576817) 62 Ru ( 0.000000, 0.000000, -0.072378) 63 Ru ( 0.000000, 0.000000, 0.014988) 64 Ru ( 0.000000, 0.000000, -0.016125) 65 Ru ( 0.000000, 0.000000, -0.101885) 66 Ru ( 0.000000, 0.000000, -0.833792) 67 O ( 0.000000, 0.000000, -0.082421) 68 Ni ( 0.000000, 0.000000, 1.160440) 69 Ni ( 0.000000, 0.000000, 1.157905) 70 O ( 0.000000, 0.000000, 0.023875) 71 Ni ( 0.000000, 0.000000, 0.648137) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +392.805502 Potential: -541.071061 External: +0.000000 XC: -382.047014 Entropy (-ST): -1.635735 Local: +23.320175 -------------------------- Free energy: -508.628132 Extrapolated: -507.810265 Dipole-layer corrected work functions: 5.648712, 6.491725 eV Spin contamination: 3.969907 electrons Fermi level: -6.07022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25098 0.28636 -6.09559 0.18770 0 335 -6.16887 0.24280 -6.01469 0.12154 0 336 -6.09902 0.19050 -6.00044 0.11077 0 337 -6.05792 0.15643 -5.97594 0.09345 1 334 -6.21692 0.27087 -6.08064 0.17534 1 335 -6.18891 0.25540 -6.00870 0.11696 1 336 -6.09702 0.18887 -5.95386 0.07934 1 337 -6.08398 0.17811 -5.93460 0.06829 No gap Forces in eV/Ang: 0 O -0.00466 -0.00569 -0.32759 1 O 0.00209 0.00407 0.43000 2 O -0.47167 -0.00235 -0.66973 3 O 0.47340 -0.00390 -0.66999 4 O -0.00984 0.00583 0.02342 5 O -0.03403 -0.03151 0.45919 6 O -0.00980 0.00493 -0.06911 7 O 0.00959 0.00335 -0.08306 8 O 0.01211 0.01551 0.07140 9 O -0.00262 -0.01413 0.01056 10 O 0.00129 0.00902 0.00396 11 O 0.03976 0.00733 0.03794 12 O 0.02401 -0.03408 0.18289 13 O -0.04347 -0.00947 0.01603 14 O 0.00334 0.00309 -0.34066 15 O -0.00236 0.01307 0.39291 16 O -0.47102 -0.00001 -0.67067 17 O 0.47056 -0.00003 -0.66951 18 O 0.00025 0.03333 0.02211 19 O -0.02126 -0.13948 0.50032 20 O -0.06302 -0.00606 -0.02631 21 O 0.06021 -0.00499 -0.03789 22 O -0.02559 -0.03556 -0.03876 23 O 0.01650 0.03712 0.00838 24 O -0.02089 0.00332 0.00746 25 O 0.01141 0.00003 0.01934 26 O -0.01047 -0.09835 0.02693 27 O 0.05946 0.02569 -0.00137 28 O 0.00352 -0.01260 -0.33992 29 O -0.00290 -0.00883 0.39820 30 O -0.47175 0.00201 -0.66972 31 O 0.47350 0.00359 -0.67005 32 O -0.01232 -0.03016 -0.02238 33 O -0.02399 0.07299 0.50667 34 O -0.01011 -0.01985 -0.06784 35 O 0.01105 -0.01946 -0.08093 36 O -0.03543 0.01794 -0.02810 37 O 0.00516 -0.03436 0.00590 38 O -0.00343 -0.00081 0.00630 39 O 0.02339 -0.01511 0.02252 40 O 0.00712 0.10282 0.01690 41 O -0.02433 0.00973 0.01183 42 O -0.06358 0.06990 0.01522 43 O 0.00121 0.00074 1.53097 44 O 0.00119 -0.00144 1.51164 45 O 0.00125 0.00574 1.51210 46 Ru -0.00244 0.00012 1.63754 47 Ru -0.00557 0.02570 -2.46308 48 Ru -0.00897 -0.02145 0.11473 49 Ru 0.01760 0.05454 -0.27553 50 Ru -0.00907 -0.00623 -0.03322 51 Ru 0.01413 0.05833 -0.04695 52 Ru 0.22286 0.01370 0.00409 53 Ru 0.05533 0.07678 -0.03724 54 Ru 0.00124 0.00098 1.65564 55 Ru -0.00086 -0.00222 -2.43383 56 Ru 0.01284 -0.09657 0.26118 57 Ru -0.01656 0.00639 -0.33787 58 Ru -0.00945 -0.00388 0.01505 59 Ru 0.01666 -0.00761 0.02213 60 Ru 0.00120 -0.00163 1.65595 61 Ru -0.00526 -0.02507 -2.46397 62 Ru 0.01460 0.06664 0.27621 63 Ru 0.01686 -0.03786 -0.27476 64 Ru -0.00625 0.00722 0.01806 65 Ru 0.01438 -0.06243 -0.04949 66 Ru 0.05579 -0.06136 -0.05532 67 O -0.00325 -0.00266 0.07165 68 Ni -0.10033 0.00194 0.01392 69 Ni -0.09753 0.00556 0.02924 70 O -0.03951 -0.10283 0.01721 71 Ni -0.03414 -0.01062 -0.03120 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O ORu 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 3.194695 -0.009766 20.148509 ( 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 0.057688 -0.014087 23.380459 ( 0.0000, 0.0000, 0.0000) 9 O 3.196827 -0.006571 22.748301 ( 0.0000, 0.0000, 0.0000) 10 O 1.229903 1.539823 21.423472 ( 0.0000, 0.0000, 0.0000) 11 O 5.146746 1.536043 21.422771 ( 0.0000, 0.0000, 0.0000) 12 O 0.060490 -0.008707 25.852623 ( 0.0000, 0.0000, 0.0000) 13 O 4.481246 1.485619 24.751871 ( 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 3.191799 3.084219 20.160264 ( 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 -0.000340 3.116603 23.384425 ( 0.0000, 0.0000, 0.0000) 23 O 3.167514 3.085554 22.584224 ( 0.0000, 0.0000, 0.0000) 24 O 1.230787 4.653382 21.403864 ( 0.0000, 0.0000, 0.0000) 25 O 5.135252 4.652204 21.408710 ( 0.0000, 0.0000, 0.0000) 26 O 0.077963 3.095508 25.794869 ( 0.0000, 0.0000, 0.0000) 27 O 4.153236 4.652548 24.867989 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193356 6.224656 20.163999 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.001755 6.187504 23.386441 ( 0.0000, 0.0000, 0.0000) 37 O 3.168759 6.220994 22.593906 ( 0.0000, 0.0000, 0.0000) 38 O 1.231445 7.762192 21.422842 ( 0.0000, 0.0000, 0.0000) 39 O 5.148377 7.769750 21.424971 ( 0.0000, 0.0000, 0.0000) 40 O 0.085477 6.206491 25.799000 ( 0.0000, 0.0000, 0.0000) 41 O 4.481863 7.828481 24.760948 ( 0.0000, 0.0000, 0.0000) 42 O 2.050241 7.758272 24.751084 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003084 -0.009849 21.437374 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185993 1.495304 21.454202 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240987 -0.005112 25.044619 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058101 1.578417 24.749316 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013946 3.102300 21.448591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.181457 4.654871 21.398117 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013403 6.204812 21.449571 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187114 7.809681 21.457918 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.059971 7.725925 24.755284 ( 0.0000, 0.0000, 0.0000) 67 O 3.184038 0.008929 26.727822 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.293862 6.263885 24.485727 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.290269 3.045135 24.475113 ( 0.0000, 0.0000, 2.8000) 70 O 2.042454 1.556897 24.747949 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.233574 4.652694 24.633232 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:35:22 -2.26 +inf -508.470507 3 1 +2.8102 iter: 2 20:36:26 -1.62 -2.18 -579.355256 34 1 +3.8147 iter: 3 20:37:29 -1.72 -1.28 -507.885135 37 1 +2.0840 iter: 4 20:38:32 -2.45 -2.32 -507.813741 3 1 +2.7281 iter: 5 20:39:35 -2.96 -2.77 -507.894546 3 1 +2.6611 iter: 6 20:40:38 -3.37 -2.64 -507.822874 3 1 +2.7067 iter: 7 20:41:41 -3.59 -3.04 -507.815333 3 1 +2.7255 iter: 8 20:42:44 -4.11 -3.07 -507.835880 3 1 +2.7484 iter: 9 20:43:47 -4.53 -3.02 -507.812374 3 1 +2.7331 iter: 10 20:44:50 -4.86 -3.47 -507.810894 2 1 +2.7454 iter: 11 20:45:54 -4.99 -3.57 -507.811820 2 1 +2.7565 iter: 12 20:46:57 -4.92 -3.73 -507.812547 3 1 +2.7434 iter: 13 20:48:00 -5.28 -3.72 -507.811505 2 1 +2.7476 iter: 14 20:49:03 -5.82 -3.91 -507.812190 2 1 +2.7446 iter: 15 20:50:06 -6.21 -4.09 -507.812955 2 1 +2.7477 iter: 16 20:51:09 -6.39 -4.06 -507.811852 2 1 +2.7445 iter: 17 20:52:12 -6.61 -3.96 -507.812660 2 1 +2.7454 iter: 18 20:53:15 -6.76 -4.22 -507.812861 2 1 +2.7457 iter: 19 20:54:18 -6.69 -4.33 -507.813008 2 1 +2.7486 iter: 20 20:55:21 -6.55 -4.09 -507.813490 2 1 +2.7477 iter: 21 20:56:24 -6.71 -4.38 -507.813865 2 1 +2.7500 iter: 22 20:57:28 -6.97 -4.47 -507.813813 2 1 +2.7501 iter: 23 20:58:31 -6.94 -4.39 -507.814310 2 1 +2.7511 iter: 24 20:59:34 -6.82 -4.57 -507.814651 2 1 +2.7525 iter: 25 21:00:37 -7.26 -4.44 -507.814470 2 1 +2.7526 iter: 26 21:01:40 -7.36 -4.64 -507.814721 2 1 +2.7532 iter: 27 21:02:43 -7.20 -4.65 -507.815045 2 1 +2.7555 iter: 28 21:03:47 -7.23 -4.58 -507.815012 2 1 +2.7559 iter: 29 21:04:50 -7.16 -4.82 -507.815302 2 1 +2.7575 iter: 30 21:05:53 -7.03 -4.79 -507.815482 2 1 +2.7594 iter: 31 21:06:56 -7.11 -4.94 -507.815614 2 1 +2.7603 iter: 32 21:07:59 -7.28 -5.05 -507.815714 2 1 +2.7611 iter: 33 21:09:02 -7.56 -4.99 -507.815896 2 1 +2.7614 Converged after 33 iterations. Dipole moment: (-70.241362, -45.288182, -0.278776) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.754598) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001879) 1 O ( 0.000000, 0.000000, 0.026993) 2 O ( 0.000000, 0.000000, -0.009931) 3 O ( 0.000000, 0.000000, -0.009724) 4 O ( 0.000000, 0.000000, -0.024850) 5 O ( 0.000000, 0.000000, -0.002555) 6 O ( 0.000000, 0.000000, -0.000267) 7 O ( 0.000000, 0.000000, -0.000355) 8 O ( 0.000000, 0.000000, -0.001434) 9 O ( 0.000000, 0.000000, 0.002910) 10 O ( 0.000000, 0.000000, 0.006359) 11 O ( 0.000000, 0.000000, -0.000214) 12 O ( 0.000000, 0.000000, -0.132891) 13 O ( 0.000000, 0.000000, 0.076903) 14 O ( 0.000000, 0.000000, 0.000431) 15 O ( 0.000000, 0.000000, 0.025695) 16 O ( 0.000000, 0.000000, -0.009199) 17 O ( 0.000000, 0.000000, -0.008955) 18 O ( 0.000000, 0.000000, -0.005828) 19 O ( 0.000000, 0.000000, 0.001506) 20 O ( 0.000000, 0.000000, -0.001199) 21 O ( 0.000000, 0.000000, -0.000812) 22 O ( 0.000000, 0.000000, 0.008547) 23 O ( 0.000000, 0.000000, 0.045356) 24 O ( 0.000000, 0.000000, -0.004545) 25 O ( 0.000000, 0.000000, -0.008019) 26 O ( 0.000000, 0.000000, -0.203124) 27 O ( 0.000000, 0.000000, 0.197924) 28 O ( 0.000000, 0.000000, 0.000536) 29 O ( 0.000000, 0.000000, 0.025660) 30 O ( 0.000000, 0.000000, -0.009948) 31 O ( 0.000000, 0.000000, -0.009739) 32 O ( 0.000000, 0.000000, -0.006149) 33 O ( 0.000000, 0.000000, 0.001557) 34 O ( 0.000000, 0.000000, -0.000376) 35 O ( 0.000000, 0.000000, -0.000459) 36 O ( 0.000000, 0.000000, 0.007398) 37 O ( 0.000000, 0.000000, 0.046632) 38 O ( 0.000000, 0.000000, 0.006341) 39 O ( 0.000000, 0.000000, -0.000217) 40 O ( 0.000000, 0.000000, -0.201635) 41 O ( 0.000000, 0.000000, 0.076426) 42 O ( 0.000000, 0.000000, 0.024640) 43 O ( 0.000000, 0.000000, 0.140798) 44 O ( 0.000000, 0.000000, 0.138847) 45 O ( 0.000000, 0.000000, 0.138860) 46 Ru ( 0.000000, 0.000000, -0.151044) 47 Ru ( 0.000000, 0.000000, 0.574784) 48 Ru ( 0.000000, 0.000000, -0.053112) 49 Ru ( 0.000000, 0.000000, 0.011803) 50 Ru ( 0.000000, 0.000000, 0.228394) 51 Ru ( 0.000000, 0.000000, -0.112877) 52 Ru ( 0.000000, 0.000000, -0.022023) 53 Ru ( 0.000000, 0.000000, -0.873750) 54 Ru ( 0.000000, 0.000000, -0.136053) 55 Ru ( 0.000000, 0.000000, 0.571418) 56 Ru ( 0.000000, 0.000000, -0.072006) 57 Ru ( 0.000000, 0.000000, 0.033140) 58 Ru ( 0.000000, 0.000000, -0.025276) 59 Ru ( 0.000000, 0.000000, -0.083218) 60 Ru ( 0.000000, 0.000000, -0.136181) 61 Ru ( 0.000000, 0.000000, 0.574449) 62 Ru ( 0.000000, 0.000000, -0.071948) 63 Ru ( 0.000000, 0.000000, 0.012406) 64 Ru ( 0.000000, 0.000000, -0.028274) 65 Ru ( 0.000000, 0.000000, -0.107538) 66 Ru ( 0.000000, 0.000000, -0.872733) 67 O ( 0.000000, 0.000000, -0.082714) 68 Ni ( 0.000000, 0.000000, 1.179704) 69 Ni ( 0.000000, 0.000000, 1.177522) 70 O ( 0.000000, 0.000000, 0.024952) 71 Ni ( 0.000000, 0.000000, 0.729786) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.403395 Potential: -541.526234 External: +0.000000 XC: -382.191458 Entropy (-ST): -1.626719 Local: +23.311760 -------------------------- Free energy: -508.629255 Extrapolated: -507.815896 Dipole-layer corrected work functions: 5.648821, 6.494602 eV Spin contamination: 4.099526 electrons Fermi level: -6.07171 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25267 0.28644 -6.09838 0.18876 0 335 -6.17497 0.24580 -6.01550 0.12102 0 336 -6.10245 0.19208 -6.00317 0.11168 0 337 -6.06281 0.15926 -5.96706 0.08663 1 334 -6.21884 0.27109 -6.08125 0.17461 1 335 -6.18972 0.25499 -6.00720 0.11470 1 336 -6.10215 0.19184 -5.95585 0.07964 1 337 -6.08664 0.17908 -5.93637 0.06844 No gap Forces in eV/Ang: 0 O -0.00507 -0.00553 -0.32943 1 O 0.00213 0.00457 0.42973 2 O -0.47195 -0.00250 -0.66969 3 O 0.47383 -0.00386 -0.66998 4 O -0.01072 0.00773 0.01464 5 O -0.03650 -0.03191 0.44078 6 O -0.01017 0.00626 -0.06862 7 O 0.00908 0.00417 -0.08389 8 O 0.00654 0.01536 0.08187 9 O 0.00641 -0.02246 0.01105 10 O -0.00018 0.01448 0.00827 11 O 0.04917 0.00965 0.05592 12 O 0.07779 -0.01514 -0.02730 13 O -0.00357 -0.01166 0.01304 14 O 0.00341 -0.00064 -0.34162 15 O -0.00209 0.01351 0.39265 16 O -0.47083 -0.00002 -0.67025 17 O 0.47059 -0.00005 -0.66891 18 O 0.00436 0.03519 0.01293 19 O -0.02286 -0.13281 0.50188 20 O -0.06278 -0.00583 -0.02639 21 O 0.05965 -0.00434 -0.03948 22 O -0.02666 -0.06747 -0.06468 23 O 0.02211 0.03115 0.03869 24 O -0.01839 0.00310 0.00812 25 O 0.00278 0.00011 0.02444 26 O -0.01505 -0.09091 0.07317 27 O 0.03085 0.03337 -0.03682 28 O 0.00360 -0.00861 -0.34105 29 O -0.00279 -0.00964 0.39906 30 O -0.47198 0.00219 -0.66969 31 O 0.47388 0.00357 -0.67003 32 O -0.01293 -0.02944 -0.03715 33 O -0.02590 0.06840 0.51080 34 O -0.00963 -0.02177 -0.06886 35 O 0.00985 -0.02118 -0.08326 36 O -0.04172 0.04183 -0.05262 37 O 0.00494 -0.03235 0.02240 38 O -0.00727 0.00054 0.01014 39 O 0.02683 -0.01829 0.02947 40 O 0.00121 0.07888 0.02707 41 O 0.02357 0.00593 0.01250 42 O -0.07433 0.07974 0.03599 43 O 0.00110 0.00064 1.53109 44 O 0.00136 -0.00138 1.51100 45 O 0.00147 0.00589 1.51161 46 Ru -0.00248 0.00016 1.63992 47 Ru -0.00595 0.02572 -2.46289 48 Ru -0.00843 -0.02458 0.09806 49 Ru 0.01895 0.06941 -0.27892 50 Ru -0.00072 -0.00704 0.00290 51 Ru 0.01714 0.08957 -0.04530 52 Ru 0.22833 0.01048 0.03550 53 Ru 0.05217 0.07523 0.00665 54 Ru 0.00114 0.00030 1.65740 55 Ru -0.00141 -0.00260 -2.43169 56 Ru 0.01203 -0.09494 0.26709 57 Ru -0.01554 0.00663 -0.33061 58 Ru -0.00635 -0.01175 0.01162 59 Ru 0.02772 -0.00996 0.01076 60 Ru 0.00104 -0.00102 1.65774 61 Ru -0.00557 -0.02480 -2.46374 62 Ru 0.01417 0.06746 0.28675 63 Ru 0.01813 -0.05373 -0.27710 64 Ru -0.00566 0.01385 0.01227 65 Ru 0.01433 -0.09179 -0.05489 66 Ru 0.05427 -0.05226 -0.01311 67 O -0.02717 -0.01284 0.01605 68 Ni -0.12083 -0.05503 0.01170 69 Ni -0.11764 0.07473 0.03379 70 O -0.02847 -0.13943 0.02108 71 Ni -0.03223 -0.00776 -0.01634 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194726 -0.009210 20.149500 ( 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 0.057920 -0.013726 23.382265 ( 0.0000, 0.0000, 0.0000) 9 O 3.197374 -0.007429 22.749233 ( 0.0000, 0.0000, 0.0000) 10 O 1.230067 1.540206 21.424636 ( 0.0000, 0.0000, 0.0000) 11 O 5.148121 1.536159 21.424944 ( 0.0000, 0.0000, 0.0000) 12 O 0.066494 -0.008728 25.843157 ( 0.0000, 0.0000, 0.0000) 13 O 4.481444 1.486969 24.751098 ( 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 3.192288 3.085308 20.160831 ( 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 -0.001585 3.116075 23.383307 ( 0.0000, 0.0000, 0.0000) 23 O 3.167739 3.087617 22.584182 ( 0.0000, 0.0000, 0.0000) 24 O 1.230583 4.653459 21.403430 ( 0.0000, 0.0000, 0.0000) 25 O 5.135403 4.652090 21.408701 ( 0.0000, 0.0000, 0.0000) 26 O 0.075316 3.098641 25.797087 ( 0.0000, 0.0000, 0.0000) 27 O 4.152228 4.653585 24.865452 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193272 6.223528 20.163059 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000023 6.188145 23.385106 ( 0.0000, 0.0000, 0.0000) 37 O 3.168622 6.218831 22.592756 ( 0.0000, 0.0000, 0.0000) 38 O 1.231346 7.762103 21.423994 ( 0.0000, 0.0000, 0.0000) 39 O 5.149107 7.769174 21.426124 ( 0.0000, 0.0000, 0.0000) 40 O 0.082834 6.204132 25.800093 ( 0.0000, 0.0000, 0.0000) 41 O 4.482216 7.827129 24.759876 ( 0.0000, 0.0000, 0.0000) 42 O 2.046937 7.758237 24.751775 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003107 -0.009998 21.438692 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186731 1.496827 21.453289 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.247990 -0.004762 25.040473 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060376 1.584153 24.747981 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013849 3.102350 21.448070 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.181922 4.654635 21.398249 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013420 6.204754 21.448837 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187614 7.808080 21.456401 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.061904 7.721668 24.752936 ( 0.0000, 0.0000, 0.0000) 67 O 3.181036 0.009085 26.724690 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.286354 6.263749 24.485562 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.283357 3.046777 24.476388 ( 0.0000, 0.0000, 2.8000) 70 O 2.040498 1.555595 24.746320 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.231184 4.653087 24.631022 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:11:19 -2.72 +inf -507.838709 3 1 +2.8268 iter: 2 21:12:23 -3.11 -2.95 -509.332052 3 1 +2.5401 iter: 3 21:13:26 -3.13 -2.03 -507.776514 3 1 +2.5695 iter: 4 21:14:29 -3.81 -3.04 -507.813165 3 1 +2.7307 iter: 5 21:15:32 -4.05 -3.36 -507.816442 3 1 +2.7641 iter: 6 21:16:35 -4.45 -3.29 -507.819730 2 1 +2.7791 iter: 7 21:17:39 -5.00 -3.73 -507.821384 2 1 +2.7783 iter: 8 21:18:42 -5.56 -3.62 -507.819854 2 1 +2.7768 iter: 9 21:19:45 -5.76 -3.86 -507.819599 2 1 +2.7773 iter: 10 21:20:48 -5.75 -3.91 -507.820265 3 1 +2.7900 iter: 11 21:21:51 -5.90 -3.82 -507.819963 3 1 +2.7806 iter: 12 21:22:54 -5.96 -4.03 -507.819104 2 1 +2.7837 iter: 13 21:23:58 -6.46 -3.98 -507.819976 2 1 +2.7845 iter: 14 21:25:01 -6.57 -4.24 -507.819404 2 1 +2.7860 iter: 15 21:26:04 -6.70 -4.14 -507.819541 2 1 +2.7866 iter: 16 21:27:07 -7.08 -4.38 -507.819752 2 1 +2.7888 iter: 17 21:28:10 -7.56 -4.42 -507.819674 2 1 +2.7871 Converged after 17 iterations. Dipole moment: (-70.342674, -45.317215, -0.279566) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.782163) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001902) 1 O ( 0.000000, 0.000000, 0.027018) 2 O ( 0.000000, 0.000000, -0.009845) 3 O ( 0.000000, 0.000000, -0.009636) 4 O ( 0.000000, 0.000000, -0.024772) 5 O ( 0.000000, 0.000000, -0.002548) 6 O ( 0.000000, 0.000000, -0.000276) 7 O ( 0.000000, 0.000000, -0.000375) 8 O ( 0.000000, 0.000000, 0.000075) 9 O ( 0.000000, 0.000000, 0.002880) 10 O ( 0.000000, 0.000000, 0.006365) 11 O ( 0.000000, 0.000000, -0.000136) 12 O ( 0.000000, 0.000000, -0.131713) 13 O ( 0.000000, 0.000000, 0.077047) 14 O ( 0.000000, 0.000000, 0.000413) 15 O ( 0.000000, 0.000000, 0.025708) 16 O ( 0.000000, 0.000000, -0.009095) 17 O ( 0.000000, 0.000000, -0.008859) 18 O ( 0.000000, 0.000000, -0.005875) 19 O ( 0.000000, 0.000000, 0.001502) 20 O ( 0.000000, 0.000000, -0.001175) 21 O ( 0.000000, 0.000000, -0.000824) 22 O ( 0.000000, 0.000000, 0.008756) 23 O ( 0.000000, 0.000000, 0.045316) 24 O ( 0.000000, 0.000000, -0.004716) 25 O ( 0.000000, 0.000000, -0.008154) 26 O ( 0.000000, 0.000000, -0.201798) 27 O ( 0.000000, 0.000000, 0.198950) 28 O ( 0.000000, 0.000000, 0.000513) 29 O ( 0.000000, 0.000000, 0.025695) 30 O ( 0.000000, 0.000000, -0.009857) 31 O ( 0.000000, 0.000000, -0.009647) 32 O ( 0.000000, 0.000000, -0.006190) 33 O ( 0.000000, 0.000000, 0.001519) 34 O ( 0.000000, 0.000000, -0.000375) 35 O ( 0.000000, 0.000000, -0.000472) 36 O ( 0.000000, 0.000000, 0.007826) 37 O ( 0.000000, 0.000000, 0.046586) 38 O ( 0.000000, 0.000000, 0.006341) 39 O ( 0.000000, 0.000000, -0.000129) 40 O ( 0.000000, 0.000000, -0.200332) 41 O ( 0.000000, 0.000000, 0.076606) 42 O ( 0.000000, 0.000000, 0.024292) 43 O ( 0.000000, 0.000000, 0.139887) 44 O ( 0.000000, 0.000000, 0.137845) 45 O ( 0.000000, 0.000000, 0.137853) 46 Ru ( 0.000000, 0.000000, -0.150055) 47 Ru ( 0.000000, 0.000000, 0.572270) 48 Ru ( 0.000000, 0.000000, -0.052742) 49 Ru ( 0.000000, 0.000000, 0.011437) 50 Ru ( 0.000000, 0.000000, 0.232928) 51 Ru ( 0.000000, 0.000000, -0.113547) 52 Ru ( 0.000000, 0.000000, -0.021349) 53 Ru ( 0.000000, 0.000000, -0.872790) 54 Ru ( 0.000000, 0.000000, -0.135094) 55 Ru ( 0.000000, 0.000000, 0.568734) 56 Ru ( 0.000000, 0.000000, -0.071922) 57 Ru ( 0.000000, 0.000000, 0.033611) 58 Ru ( 0.000000, 0.000000, -0.028246) 59 Ru ( 0.000000, 0.000000, -0.081088) 60 Ru ( 0.000000, 0.000000, -0.135168) 61 Ru ( 0.000000, 0.000000, 0.572055) 62 Ru ( 0.000000, 0.000000, -0.071788) 63 Ru ( 0.000000, 0.000000, 0.011980) 64 Ru ( 0.000000, 0.000000, -0.031236) 65 Ru ( 0.000000, 0.000000, -0.108272) 66 Ru ( 0.000000, 0.000000, -0.871831) 67 O ( 0.000000, 0.000000, -0.083576) 68 Ni ( 0.000000, 0.000000, 1.182616) 69 Ni ( 0.000000, 0.000000, 1.180500) 70 O ( 0.000000, 0.000000, 0.024541) 71 Ni ( 0.000000, 0.000000, 0.741758) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.419494 Potential: -541.526629 External: +0.000000 XC: -382.207647 Entropy (-ST): -1.628173 Local: +23.309194 -------------------------- Free energy: -508.633760 Extrapolated: -507.819674 Dipole-layer corrected work functions: 5.649285, 6.497465 eV Spin contamination: 4.085164 electrons Fermi level: -6.07337 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25538 0.28686 -6.09947 0.18829 0 335 -6.17628 0.24558 -6.01628 0.12034 0 336 -6.10401 0.19200 -6.00354 0.11073 0 337 -6.06378 0.15868 -5.96892 0.08676 1 334 -6.22102 0.27134 -6.08221 0.17403 1 335 -6.19197 0.25534 -6.00927 0.11501 1 336 -6.10431 0.19224 -5.95734 0.07953 1 337 -6.08850 0.17925 -5.93760 0.06820 No gap Forces in eV/Ang: 0 O -0.00528 -0.00559 -0.32880 1 O 0.00234 0.00442 0.42877 2 O -0.47174 -0.00234 -0.66968 3 O 0.47360 -0.00377 -0.67015 4 O -0.00525 0.00341 0.00659 5 O -0.03669 -0.03218 0.45104 6 O -0.01126 0.00636 -0.06524 7 O 0.01108 0.00503 -0.08025 8 O -0.00227 0.00778 0.02927 9 O 0.01210 -0.01389 -0.02979 10 O 0.00333 0.00535 -0.00282 11 O 0.01750 0.00270 0.02711 12 O 0.02197 -0.00502 0.02689 13 O 0.02361 0.02349 0.01807 14 O 0.00334 0.00028 -0.34125 15 O -0.00236 0.01375 0.39240 16 O -0.47057 -0.00005 -0.67044 17 O 0.47020 -0.00006 -0.66922 18 O 0.00317 0.01915 -0.00541 19 O -0.02326 -0.13376 0.50063 20 O -0.06193 -0.00648 -0.02698 21 O 0.05906 -0.00573 -0.03958 22 O -0.01368 -0.03046 -0.04481 23 O 0.01867 -0.00344 0.05221 24 O -0.00681 0.00155 0.01378 25 O 0.00207 0.00119 0.01828 26 O -0.01426 -0.09101 0.04723 27 O 0.01652 0.03432 -0.03847 28 O 0.00348 -0.00962 -0.34065 29 O -0.00271 -0.00973 0.39818 30 O -0.47173 0.00204 -0.66974 31 O 0.47364 0.00347 -0.67023 32 O -0.00770 -0.01865 -0.02566 33 O -0.02579 0.06914 0.50687 34 O -0.01093 -0.02038 -0.06563 35 O 0.01172 -0.02000 -0.08011 36 O -0.02187 0.01258 -0.04589 37 O 0.00384 -0.00500 0.02933 38 O -0.00010 -0.00178 0.00026 39 O 0.00931 -0.00889 0.01285 40 O -0.00666 0.06826 0.01686 41 O 0.03626 -0.01200 0.01657 42 O -0.00076 0.06897 0.02552 43 O 0.00131 0.00099 1.52984 44 O 0.00126 -0.00154 1.51024 45 O 0.00130 0.00557 1.51083 46 Ru -0.00242 0.00012 1.64151 47 Ru -0.00576 0.02576 -2.46339 48 Ru -0.00958 -0.02321 0.10637 49 Ru 0.01847 0.06556 -0.27807 50 Ru 0.01324 -0.00293 0.01172 51 Ru 0.01199 0.05580 -0.00446 52 Ru 0.07304 -0.00662 0.06295 53 Ru 0.01131 -0.01898 0.00935 54 Ru 0.00099 0.00063 1.65925 55 Ru -0.00111 -0.00220 -2.43283 56 Ru 0.01239 -0.09349 0.26653 57 Ru -0.01433 0.00664 -0.33442 58 Ru 0.00564 -0.01241 -0.00058 59 Ru 0.01424 -0.00309 -0.00782 60 Ru 0.00093 -0.00128 1.65968 61 Ru -0.00549 -0.02522 -2.46457 62 Ru 0.01390 0.06487 0.27322 63 Ru 0.01771 -0.04960 -0.27727 64 Ru 0.00388 0.01256 0.00210 65 Ru 0.00601 -0.05944 -0.02080 66 Ru 0.01249 0.01438 -0.00718 67 O 0.01074 -0.00892 -0.00372 68 Ni -0.07370 -0.05877 0.01294 69 Ni -0.07278 0.06913 0.02898 70 O 0.03237 -0.09622 0.01378 71 Ni -0.06503 -0.00723 0.00128 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O O Ru O O ORu O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O ORu 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 3.194520 -0.009120 20.149743 ( 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 0.057952 -0.013394 23.383877 ( 0.0000, 0.0000, 0.0000) 9 O 3.197519 -0.007814 22.748744 ( 0.0000, 0.0000, 0.0000) 10 O 1.230109 1.540396 21.424429 ( 0.0000, 0.0000, 0.0000) 11 O 5.148848 1.536226 21.425724 ( 0.0000, 0.0000, 0.0000) 12 O 0.066779 -0.009262 25.845758 ( 0.0000, 0.0000, 0.0000) 13 O 4.481127 1.487089 24.751656 ( 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 3.192353 3.086280 20.161084 ( 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 -0.002077 3.114791 23.382026 ( 0.0000, 0.0000, 0.0000) 23 O 3.168454 3.088084 22.584701 ( 0.0000, 0.0000, 0.0000) 24 O 1.230188 4.653547 21.403866 ( 0.0000, 0.0000, 0.0000) 25 O 5.135653 4.652098 21.409349 ( 0.0000, 0.0000, 0.0000) 26 O 0.075344 3.094891 25.798363 ( 0.0000, 0.0000, 0.0000) 27 O 4.154985 4.654390 24.865586 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192983 6.222657 20.162417 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000758 6.188856 23.383849 ( 0.0000, 0.0000, 0.0000) 37 O 3.168973 6.218253 22.593002 ( 0.0000, 0.0000, 0.0000) 38 O 1.231291 7.762094 21.423901 ( 0.0000, 0.0000, 0.0000) 39 O 5.149496 7.768894 21.426553 ( 0.0000, 0.0000, 0.0000) 40 O 0.083206 6.207220 25.800740 ( 0.0000, 0.0000, 0.0000) 41 O 4.482472 7.827056 24.760423 ( 0.0000, 0.0000, 0.0000) 42 O 2.045880 7.760789 24.752610 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003039 -0.010110 21.438391 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187090 1.498057 21.452514 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251972 -0.004751 25.042584 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061393 1.584168 24.748267 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013857 3.102075 21.448418 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182219 4.654581 21.398478 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013414 6.205066 21.449285 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187866 7.806725 21.455428 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.062942 7.721633 24.752753 ( 0.0000, 0.0000, 0.0000) 67 O 3.181383 0.008704 26.726117 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.284010 6.263830 24.486219 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.281040 3.047103 24.477405 ( 0.0000, 0.0000, 2.8000) 70 O 2.040254 1.551950 24.747121 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.232932 4.652798 24.631008 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:30:26 -3.33 +inf -507.922589 3 1 +2.8298 iter: 2 21:31:29 -2.61 -2.65 -517.096217 3 1 +2.9741 iter: 3 21:32:33 -2.54 -1.60 -507.658554 3 1 +2.9963 iter: 4 21:33:36 -3.08 -3.05 -507.821281 3 1 +2.9126 iter: 5 21:34:39 -3.49 -3.01 -507.827052 3 1 +2.8314 iter: 6 21:35:42 -3.96 -3.18 -507.820622 2 1 +2.8235 iter: 7 21:36:45 -4.47 -3.64 -507.822292 2 1 +2.8165 iter: 8 21:37:48 -4.78 -3.76 -507.823736 2 1 +2.8107 iter: 9 21:38:51 -5.22 -3.70 -507.820717 2 1 +2.8061 iter: 10 21:39:54 -5.68 -3.71 -507.821803 3 1 +2.8181 iter: 11 21:40:58 -5.93 -3.77 -507.821541 3 1 +2.8107 iter: 12 21:42:01 -6.25 -3.95 -507.822118 2 1 +2.8131 iter: 13 21:43:04 -6.32 -4.19 -507.822556 2 1 +2.8109 iter: 14 21:44:07 -6.33 -3.98 -507.821387 2 1 +2.8142 iter: 15 21:45:10 -5.92 -3.75 -507.822877 2 1 +2.8141 iter: 16 21:46:13 -6.29 -4.00 -507.822706 2 1 +2.8116 iter: 17 21:47:17 -6.70 -4.06 -507.822250 2 1 +2.8113 iter: 18 21:48:20 -7.35 -4.41 -507.822279 2 1 +2.8125 iter: 19 21:49:23 -7.63 -4.55 -507.822210 2 1 +2.8128 Converged after 19 iterations. Dipole moment: (-70.345812, -45.241188, -0.278828) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.808235) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001913) 1 O ( 0.000000, 0.000000, 0.026929) 2 O ( 0.000000, 0.000000, -0.009825) 3 O ( 0.000000, 0.000000, -0.009612) 4 O ( 0.000000, 0.000000, -0.024467) 5 O ( 0.000000, 0.000000, -0.002528) 6 O ( 0.000000, 0.000000, -0.000294) 7 O ( 0.000000, 0.000000, -0.000403) 8 O ( 0.000000, 0.000000, 0.000668) 9 O ( 0.000000, 0.000000, 0.002909) 10 O ( 0.000000, 0.000000, 0.006323) 11 O ( 0.000000, 0.000000, -0.000148) 12 O ( 0.000000, 0.000000, -0.131322) 13 O ( 0.000000, 0.000000, 0.077098) 14 O ( 0.000000, 0.000000, 0.000469) 15 O ( 0.000000, 0.000000, 0.025637) 16 O ( 0.000000, 0.000000, -0.009069) 17 O ( 0.000000, 0.000000, -0.008835) 18 O ( 0.000000, 0.000000, -0.005834) 19 O ( 0.000000, 0.000000, 0.001532) 20 O ( 0.000000, 0.000000, -0.001178) 21 O ( 0.000000, 0.000000, -0.000841) 22 O ( 0.000000, 0.000000, 0.009723) 23 O ( 0.000000, 0.000000, 0.045674) 24 O ( 0.000000, 0.000000, -0.004743) 25 O ( 0.000000, 0.000000, -0.008152) 26 O ( 0.000000, 0.000000, -0.200676) 27 O ( 0.000000, 0.000000, 0.199352) 28 O ( 0.000000, 0.000000, 0.000564) 29 O ( 0.000000, 0.000000, 0.025642) 30 O ( 0.000000, 0.000000, -0.009836) 31 O ( 0.000000, 0.000000, -0.009621) 32 O ( 0.000000, 0.000000, -0.006144) 33 O ( 0.000000, 0.000000, 0.001520) 34 O ( 0.000000, 0.000000, -0.000385) 35 O ( 0.000000, 0.000000, -0.000493) 36 O ( 0.000000, 0.000000, 0.009009) 37 O ( 0.000000, 0.000000, 0.046910) 38 O ( 0.000000, 0.000000, 0.006297) 39 O ( 0.000000, 0.000000, -0.000143) 40 O ( 0.000000, 0.000000, -0.199085) 41 O ( 0.000000, 0.000000, 0.076654) 42 O ( 0.000000, 0.000000, 0.024026) 43 O ( 0.000000, 0.000000, 0.140180) 44 O ( 0.000000, 0.000000, 0.138110) 45 O ( 0.000000, 0.000000, 0.138130) 46 Ru ( 0.000000, 0.000000, -0.150075) 47 Ru ( 0.000000, 0.000000, 0.573532) 48 Ru ( 0.000000, 0.000000, -0.053231) 49 Ru ( 0.000000, 0.000000, 0.011488) 50 Ru ( 0.000000, 0.000000, 0.232733) 51 Ru ( 0.000000, 0.000000, -0.112099) 52 Ru ( 0.000000, 0.000000, -0.021320) 53 Ru ( 0.000000, 0.000000, -0.868603) 54 Ru ( 0.000000, 0.000000, -0.135153) 55 Ru ( 0.000000, 0.000000, 0.569861) 56 Ru ( 0.000000, 0.000000, -0.072060) 57 Ru ( 0.000000, 0.000000, 0.034078) 58 Ru ( 0.000000, 0.000000, -0.029601) 59 Ru ( 0.000000, 0.000000, -0.079174) 60 Ru ( 0.000000, 0.000000, -0.135260) 61 Ru ( 0.000000, 0.000000, 0.573580) 62 Ru ( 0.000000, 0.000000, -0.071870) 63 Ru ( 0.000000, 0.000000, 0.011994) 64 Ru ( 0.000000, 0.000000, -0.032691) 65 Ru ( 0.000000, 0.000000, -0.106751) 66 Ru ( 0.000000, 0.000000, -0.867360) 67 O ( 0.000000, 0.000000, -0.083641) 68 Ni ( 0.000000, 0.000000, 1.182082) 69 Ni ( 0.000000, 0.000000, 1.180613) 70 O ( 0.000000, 0.000000, 0.024333) 71 Ni ( 0.000000, 0.000000, 0.752988) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.557018 Potential: -541.650720 External: +0.000000 XC: -382.224068 Entropy (-ST): -1.627605 Local: +23.309363 -------------------------- Free energy: -508.636012 Extrapolated: -507.822210 Dipole-layer corrected work functions: 5.648742, 6.494681 eV Spin contamination: 4.074722 electrons Fermi level: -6.07171 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25418 0.28704 -6.09659 0.18729 0 335 -6.17497 0.24581 -6.01486 0.12053 0 336 -6.10280 0.19237 -6.00108 0.11014 0 337 -6.06264 0.15911 -5.96581 0.08583 1 334 -6.21969 0.27151 -6.08047 0.17396 1 335 -6.19068 0.25556 -6.00751 0.11493 1 336 -6.10336 0.19282 -5.95564 0.07951 1 337 -6.08755 0.17984 -5.93585 0.06816 No gap Forces in eV/Ang: 0 O -0.00550 -0.00559 -0.32787 1 O 0.00265 0.00431 0.42634 2 O -0.47304 -0.00240 -0.66979 3 O 0.47493 -0.00381 -0.67034 4 O -0.00130 0.00463 0.00689 5 O -0.03714 -0.03267 0.44569 6 O -0.01158 0.00626 -0.06502 7 O 0.01170 0.00515 -0.08026 8 O -0.00509 -0.00204 -0.00446 9 O 0.01747 -0.01518 -0.04173 10 O 0.00705 0.00404 -0.00297 11 O 0.00540 0.00045 0.01785 12 O 0.01342 -0.00201 -0.01792 13 O 0.04233 0.00920 0.01974 14 O 0.00335 -0.00035 -0.34146 15 O -0.00230 0.01358 0.39093 16 O -0.47163 -0.00003 -0.67056 17 O 0.47122 -0.00003 -0.66930 18 O 0.00607 0.01424 -0.00538 19 O -0.02428 -0.13150 0.50410 20 O -0.06045 -0.00671 -0.02908 21 O 0.05754 -0.00614 -0.04185 22 O -0.00610 -0.03014 -0.01170 23 O 0.00942 0.00174 0.04997 24 O 0.00478 0.00013 0.00697 25 O -0.00219 0.00045 0.01225 26 O -0.01203 -0.05257 0.04673 27 O -0.02919 0.01742 -0.03690 28 O 0.00348 -0.00891 -0.34113 29 O -0.00248 -0.00944 0.39552 30 O -0.47304 0.00207 -0.66986 31 O 0.47500 0.00347 -0.67041 32 O -0.00120 -0.01379 -0.01497 33 O -0.02640 0.06788 0.51041 34 O -0.01093 -0.01995 -0.06579 35 O 0.01185 -0.01964 -0.08081 36 O -0.01151 0.01293 -0.02356 37 O -0.00239 -0.00894 0.03031 38 O 0.00344 -0.00326 0.00043 39 O 0.00302 -0.00811 0.00864 40 O -0.00345 0.03783 0.01065 41 O 0.04656 0.00115 0.01500 42 O 0.02483 0.03208 0.02490 43 O 0.00135 0.00109 1.53234 44 O 0.00131 -0.00158 1.51324 45 O 0.00130 0.00547 1.51379 46 Ru -0.00240 0.00002 1.64140 47 Ru -0.00579 0.02500 -2.46230 48 Ru -0.01082 -0.02255 0.10663 49 Ru 0.01842 0.06546 -0.27870 50 Ru 0.01741 0.00082 0.04557 51 Ru 0.00834 0.03043 0.01819 52 Ru -0.00832 -0.00886 0.03318 53 Ru 0.01296 -0.08599 0.01433 54 Ru 0.00091 0.00049 1.65900 55 Ru -0.00103 -0.00192 -2.43209 56 Ru 0.01239 -0.09042 0.26418 57 Ru -0.01382 0.00689 -0.33206 58 Ru 0.00788 -0.01192 -0.01000 59 Ru 0.00865 -0.00324 0.00586 60 Ru 0.00087 -0.00103 1.65949 61 Ru -0.00555 -0.02473 -2.46386 62 Ru 0.01306 0.06173 0.26847 63 Ru 0.01765 -0.04990 -0.27782 64 Ru 0.00247 0.00898 -0.00999 65 Ru 0.00244 -0.03183 0.00501 66 Ru 0.01413 0.06635 0.00505 67 O 0.00747 -0.01080 0.00533 68 Ni -0.06787 -0.06223 0.01290 69 Ni -0.06351 0.07691 0.02913 70 O 0.05160 -0.06590 0.00397 71 Ni -0.05617 -0.00403 0.02281 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194116 -0.008797 20.151054 ( 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 0.057983 -0.013034 23.385728 ( 0.0000, 0.0000, 0.0000) 9 O 3.198325 -0.008844 22.746614 ( 0.0000, 0.0000, 0.0000) 10 O 1.230437 1.540875 21.424559 ( 0.0000, 0.0000, 0.0000) 11 O 5.150127 1.536458 21.427708 ( 0.0000, 0.0000, 0.0000) 12 O 0.069405 -0.009718 25.845776 ( 0.0000, 0.0000, 0.0000) 13 O 4.482016 1.487859 24.752984 ( 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 3.192579 3.087596 20.161390 ( 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 -0.003182 3.112647 23.379998 ( 0.0000, 0.0000, 0.0000) 23 O 3.169272 3.089402 22.587595 ( 0.0000, 0.0000, 0.0000) 24 O 1.230054 4.653639 21.404472 ( 0.0000, 0.0000, 0.0000) 25 O 5.135793 4.652153 21.410441 ( 0.0000, 0.0000, 0.0000) 26 O 0.074259 3.090436 25.801402 ( 0.0000, 0.0000, 0.0000) 27 O 4.155214 4.656040 24.862951 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192595 6.221216 20.161266 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002377 6.189864 23.381665 ( 0.0000, 0.0000, 0.0000) 37 O 3.168881 6.216682 22.594656 ( 0.0000, 0.0000, 0.0000) 38 O 1.231368 7.761888 21.424170 ( 0.0000, 0.0000, 0.0000) 39 O 5.150231 7.768141 21.427574 ( 0.0000, 0.0000, 0.0000) 40 O 0.082671 6.210758 25.801704 ( 0.0000, 0.0000, 0.0000) 41 O 4.484072 7.826738 24.761478 ( 0.0000, 0.0000, 0.0000) 42 O 2.045654 7.763062 24.753620 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002414 -0.010237 21.439521 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187921 1.501038 21.452576 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.257412 -0.004928 25.044267 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063063 1.583526 24.748612 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013530 3.101594 21.448236 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182952 4.654317 21.399186 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013212 6.205542 21.449300 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188386 7.803525 21.454630 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.064649 7.722177 24.752165 ( 0.0000, 0.0000, 0.0000) 67 O 3.181534 0.008231 26.726851 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.277723 6.260669 24.486924 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.275053 3.051228 24.479414 ( 0.0000, 0.0000, 2.8000) 70 O 2.041878 1.547488 24.747367 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.236056 4.652314 24.630956 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:51:39 -2.94 +inf -507.842250 3 1 +2.8475 iter: 2 21:52:42 -3.04 -2.95 -509.956455 3 1 +2.6725 iter: 3 21:53:46 -3.02 -1.96 -507.770973 3 1 +2.6170 iter: 4 21:54:49 -3.71 -3.01 -507.812977 3 1 +2.7492 iter: 5 21:55:52 -3.93 -3.35 -507.818190 3 1 +2.7888 iter: 6 21:56:56 -4.32 -3.58 -507.823209 2 1 +2.8144 iter: 7 21:57:59 -4.80 -3.73 -507.825499 2 1 +2.8131 iter: 8 21:59:02 -5.35 -3.65 -507.824466 2 1 +2.8155 iter: 9 22:00:05 -5.70 -3.90 -507.824139 2 1 +2.8180 iter: 10 22:01:08 -5.86 -3.97 -507.825409 2 1 +2.8205 iter: 11 22:02:11 -5.99 -3.89 -507.824287 2 1 +2.8173 iter: 12 22:03:14 -6.14 -4.19 -507.824519 2 1 +2.8244 iter: 13 22:04:17 -6.33 -4.08 -507.824852 2 1 +2.8207 iter: 14 22:05:20 -6.62 -4.24 -507.824801 2 1 +2.8219 iter: 15 22:06:23 -6.78 -4.46 -507.824526 2 1 +2.8221 iter: 16 22:07:26 -7.20 -4.33 -507.824819 2 1 +2.8229 iter: 17 22:08:29 -7.55 -4.58 -507.824792 2 1 +2.8226 Converged after 17 iterations. Dipole moment: (-70.349997, -45.121209, -0.277139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.817334) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001934) 1 O ( 0.000000, 0.000000, 0.027009) 2 O ( 0.000000, 0.000000, -0.009772) 3 O ( 0.000000, 0.000000, -0.009560) 4 O ( 0.000000, 0.000000, -0.024126) 5 O ( 0.000000, 0.000000, -0.002622) 6 O ( 0.000000, 0.000000, -0.000306) 7 O ( 0.000000, 0.000000, -0.000412) 8 O ( 0.000000, 0.000000, 0.001149) 9 O ( 0.000000, 0.000000, 0.003172) 10 O ( 0.000000, 0.000000, 0.006326) 11 O ( 0.000000, 0.000000, -0.000177) 12 O ( 0.000000, 0.000000, -0.130366) 13 O ( 0.000000, 0.000000, 0.077046) 14 O ( 0.000000, 0.000000, 0.000473) 15 O ( 0.000000, 0.000000, 0.025743) 16 O ( 0.000000, 0.000000, -0.009009) 17 O ( 0.000000, 0.000000, -0.008776) 18 O ( 0.000000, 0.000000, -0.005976) 19 O ( 0.000000, 0.000000, 0.001524) 20 O ( 0.000000, 0.000000, -0.001157) 21 O ( 0.000000, 0.000000, -0.000848) 22 O ( 0.000000, 0.000000, 0.010938) 23 O ( 0.000000, 0.000000, 0.045427) 24 O ( 0.000000, 0.000000, -0.004828) 25 O ( 0.000000, 0.000000, -0.008139) 26 O ( 0.000000, 0.000000, -0.201975) 27 O ( 0.000000, 0.000000, 0.198285) 28 O ( 0.000000, 0.000000, 0.000562) 29 O ( 0.000000, 0.000000, 0.025777) 30 O ( 0.000000, 0.000000, -0.009782) 31 O ( 0.000000, 0.000000, -0.009567) 32 O ( 0.000000, 0.000000, -0.006276) 33 O ( 0.000000, 0.000000, 0.001487) 34 O ( 0.000000, 0.000000, -0.000385) 35 O ( 0.000000, 0.000000, -0.000493) 36 O ( 0.000000, 0.000000, 0.010491) 37 O ( 0.000000, 0.000000, 0.046513) 38 O ( 0.000000, 0.000000, 0.006293) 39 O ( 0.000000, 0.000000, -0.000174) 40 O ( 0.000000, 0.000000, -0.200151) 41 O ( 0.000000, 0.000000, 0.076625) 42 O ( 0.000000, 0.000000, 0.023528) 43 O ( 0.000000, 0.000000, 0.139650) 44 O ( 0.000000, 0.000000, 0.137611) 45 O ( 0.000000, 0.000000, 0.137637) 46 Ru ( 0.000000, 0.000000, -0.149058) 47 Ru ( 0.000000, 0.000000, 0.571363) 48 Ru ( 0.000000, 0.000000, -0.053593) 49 Ru ( 0.000000, 0.000000, 0.011396) 50 Ru ( 0.000000, 0.000000, 0.234792) 51 Ru ( 0.000000, 0.000000, -0.110800) 52 Ru ( 0.000000, 0.000000, -0.021614) 53 Ru ( 0.000000, 0.000000, -0.872824) 54 Ru ( 0.000000, 0.000000, -0.134297) 55 Ru ( 0.000000, 0.000000, 0.567971) 56 Ru ( 0.000000, 0.000000, -0.071824) 57 Ru ( 0.000000, 0.000000, 0.034469) 58 Ru ( 0.000000, 0.000000, -0.031485) 59 Ru ( 0.000000, 0.000000, -0.078327) 60 Ru ( 0.000000, 0.000000, -0.134474) 61 Ru ( 0.000000, 0.000000, 0.571735) 62 Ru ( 0.000000, 0.000000, -0.071560) 63 Ru ( 0.000000, 0.000000, 0.011886) 64 Ru ( 0.000000, 0.000000, -0.034808) 65 Ru ( 0.000000, 0.000000, -0.105383) 66 Ru ( 0.000000, 0.000000, -0.870289) 67 O ( 0.000000, 0.000000, -0.084145) 68 Ni ( 0.000000, 0.000000, 1.179654) 69 Ni ( 0.000000, 0.000000, 1.179579) 70 O ( 0.000000, 0.000000, 0.024023) 71 Ni ( 0.000000, 0.000000, 0.774952) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.765424 Potential: -541.834005 External: +0.000000 XC: -382.251077 Entropy (-ST): -1.627826 Local: +23.308779 -------------------------- Free energy: -508.638705 Extrapolated: -507.824792 Dipole-layer corrected work functions: 5.649367, 6.490182 eV Spin contamination: 4.080779 electrons Fermi level: -6.06977 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25217 0.28701 -6.09417 0.18690 0 335 -6.17230 0.24533 -6.01222 0.11999 0 336 -6.09960 0.19133 -5.99803 0.10932 0 337 -6.05989 0.15844 -5.96386 0.08582 1 334 -6.21706 0.27116 -6.07788 0.17342 1 335 -6.18936 0.25593 -6.00588 0.11516 1 336 -6.10227 0.19351 -5.95398 0.07968 1 337 -6.08600 0.18016 -5.93372 0.06805 No gap Forces in eV/Ang: 0 O -0.00572 -0.00556 -0.32887 1 O 0.00330 0.00415 0.42533 2 O -0.47229 -0.00221 -0.67005 3 O 0.47416 -0.00365 -0.67072 4 O 0.00980 0.00492 0.01113 5 O -0.03692 -0.03296 0.45409 6 O -0.01280 0.00556 -0.06274 7 O 0.01366 0.00524 -0.07858 8 O 0.00081 -0.01371 -0.04717 9 O 0.01945 -0.01366 -0.07042 10 O 0.01653 -0.00290 -0.00448 11 O -0.01940 -0.00739 -0.00877 12 O -0.01054 0.00420 -0.00735 13 O 0.03348 0.03230 0.01141 14 O 0.00333 -0.00149 -0.34275 15 O -0.00230 0.01280 0.39211 16 O -0.47048 -0.00006 -0.67113 17 O 0.46999 -0.00004 -0.66985 18 O 0.00842 0.00749 -0.00667 19 O -0.02506 -0.12908 0.50410 20 O -0.05816 -0.00733 -0.03103 21 O 0.05532 -0.00740 -0.04392 22 O 0.00935 -0.01495 0.04125 23 O -0.00815 0.00122 0.02117 24 O 0.01711 -0.00278 -0.00100 25 O 0.00534 -0.00269 -0.00191 26 O 0.00763 -0.01215 0.00227 27 O -0.04545 -0.00754 -0.00437 28 O 0.00344 -0.00771 -0.34245 29 O -0.00220 -0.00855 0.39563 30 O -0.47229 0.00188 -0.67016 31 O 0.47423 0.00333 -0.67078 32 O 0.00963 -0.00722 0.01232 33 O -0.02637 0.06619 0.50955 34 O -0.01218 -0.01826 -0.06370 35 O 0.01346 -0.01823 -0.07965 36 O 0.01329 0.00913 0.01356 37 O -0.01065 -0.00412 0.00967 38 O 0.01303 -0.00491 -0.00114 39 O -0.01029 0.00036 -0.00474 40 O 0.00525 0.01177 -0.01269 41 O 0.01901 -0.02421 0.00533 42 O 0.07308 -0.00151 0.01876 43 O 0.00153 0.00140 1.52880 44 O 0.00121 -0.00162 1.51064 45 O 0.00109 0.00514 1.51108 46 Ru -0.00232 -0.00001 1.64121 47 Ru -0.00576 0.02368 -2.46292 48 Ru -0.01330 -0.02110 0.12469 49 Ru 0.01747 0.06344 -0.27988 50 Ru 0.01442 0.00405 0.03382 51 Ru 0.00666 -0.02704 0.03679 52 Ru -0.07859 -0.01139 0.00064 53 Ru 0.00766 -0.08919 0.01664 54 Ru 0.00086 0.00030 1.65873 55 Ru -0.00080 -0.00148 -2.43425 56 Ru 0.01192 -0.08545 0.26197 57 Ru -0.01323 0.00742 -0.33484 58 Ru 0.01230 0.00304 -0.01052 59 Ru -0.00955 0.00039 0.01061 60 Ru 0.00088 -0.00080 1.65927 61 Ru -0.00554 -0.02380 -2.46481 62 Ru 0.01194 0.05538 0.25551 63 Ru 0.01678 -0.04849 -0.27920 64 Ru 0.00568 -0.00903 -0.01689 65 Ru 0.00030 0.02627 0.02516 66 Ru 0.00029 0.06079 0.00888 67 O 0.01997 -0.01264 0.02827 68 Ni -0.04122 0.00271 0.02149 69 Ni -0.03569 0.01708 0.04030 70 O 0.05976 -0.01304 -0.00016 71 Ni -0.04812 -0.00391 0.04320 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193959 -0.008758 20.151774 ( 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 0.058048 -0.013104 23.385727 ( 0.0000, 0.0000, 0.0000) 9 O 3.198783 -0.009308 22.744127 ( 0.0000, 0.0000, 0.0000) 10 O 1.230773 1.541012 21.424224 ( 0.0000, 0.0000, 0.0000) 11 O 5.150207 1.536492 21.427999 ( 0.0000, 0.0000, 0.0000) 12 O 0.068805 -0.009971 25.849326 ( 0.0000, 0.0000, 0.0000) 13 O 4.482495 1.488195 24.754133 ( 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 3.192617 3.088118 20.161544 ( 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 -0.003335 3.111381 23.379804 ( 0.0000, 0.0000, 0.0000) 23 O 3.169529 3.089784 22.589224 ( 0.0000, 0.0000, 0.0000) 24 O 1.230278 4.653630 21.404923 ( 0.0000, 0.0000, 0.0000) 25 O 5.135952 4.652180 21.411048 ( 0.0000, 0.0000, 0.0000) 26 O 0.074818 3.086789 25.802137 ( 0.0000, 0.0000, 0.0000) 27 O 4.155344 4.656396 24.862563 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192536 6.220605 20.161347 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002568 6.190386 23.381183 ( 0.0000, 0.0000, 0.0000) 37 O 3.168738 6.216262 22.595907 ( 0.0000, 0.0000, 0.0000) 38 O 1.231615 7.761729 21.423943 ( 0.0000, 0.0000, 0.0000) 39 O 5.150307 7.767885 21.427733 ( 0.0000, 0.0000, 0.0000) 40 O 0.083481 6.213801 25.801549 ( 0.0000, 0.0000, 0.0000) 41 O 4.484725 7.826668 24.762508 ( 0.0000, 0.0000, 0.0000) 42 O 2.047487 7.763972 24.753948 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001986 -0.010206 21.439755 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188234 1.501761 21.453288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.257682 -0.005203 25.046512 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063656 1.580629 24.749478 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.013250 3.101463 21.448286 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182999 4.654240 21.399819 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013005 6.205603 21.449467 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188560 7.802703 21.454996 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065266 7.724298 24.752758 ( 0.0000, 0.0000, 0.0000) 67 O 3.182883 0.007789 26.728953 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.275976 6.259608 24.487682 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.273350 3.052602 24.480662 ( 0.0000, 0.0000, 2.8000) 70 O 2.043919 1.545649 24.748078 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.239064 4.651796 24.632155 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:10:45 -3.43 +inf -507.831911 3 1 +2.8029 iter: 2 22:11:48 -3.80 -3.29 -508.112259 3 1 +2.8942 iter: 3 22:12:52 -3.84 -2.34 -507.826301 3 1 +2.8792 iter: 4 22:13:55 -4.47 -3.59 -507.827257 3 1 +2.8300 iter: 5 22:14:58 -4.87 -3.74 -507.827611 2 1 +2.8259 iter: 6 22:16:01 -5.32 -3.80 -507.826053 2 1 +2.8250 iter: 7 22:17:04 -6.04 -3.76 -507.826760 2 1 +2.8281 iter: 8 22:18:07 -6.18 -4.06 -507.826545 2 1 +2.8250 iter: 9 22:19:10 -6.38 -4.10 -507.826919 2 1 +2.8274 iter: 10 22:20:13 -6.11 -4.28 -507.827567 2 1 +2.8250 iter: 11 22:21:16 -6.50 -4.16 -507.827288 2 1 +2.8257 iter: 12 22:22:19 -6.86 -4.41 -507.826826 2 1 +2.8259 iter: 13 22:23:22 -6.95 -4.23 -507.827328 2 1 +2.8261 iter: 14 22:24:26 -7.49 -4.59 -507.827152 2 1 +2.8252 Converged after 14 iterations. Dipole moment: (-70.385474, -45.009442, -0.276447) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.823363) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002024) 1 O ( 0.000000, 0.000000, 0.026899) 2 O ( 0.000000, 0.000000, -0.009847) 3 O ( 0.000000, 0.000000, -0.009632) 4 O ( 0.000000, 0.000000, -0.023864) 5 O ( 0.000000, 0.000000, -0.002603) 6 O ( 0.000000, 0.000000, -0.000320) 7 O ( 0.000000, 0.000000, -0.000430) 8 O ( 0.000000, 0.000000, 0.000894) 9 O ( 0.000000, 0.000000, 0.003412) 10 O ( 0.000000, 0.000000, 0.006339) 11 O ( 0.000000, 0.000000, -0.000229) 12 O ( 0.000000, 0.000000, -0.132172) 13 O ( 0.000000, 0.000000, 0.076833) 14 O ( 0.000000, 0.000000, 0.000542) 15 O ( 0.000000, 0.000000, 0.025678) 16 O ( 0.000000, 0.000000, -0.009076) 17 O ( 0.000000, 0.000000, -0.008839) 18 O ( 0.000000, 0.000000, -0.006000) 19 O ( 0.000000, 0.000000, 0.001491) 20 O ( 0.000000, 0.000000, -0.001174) 21 O ( 0.000000, 0.000000, -0.000863) 22 O ( 0.000000, 0.000000, 0.012451) 23 O ( 0.000000, 0.000000, 0.045602) 24 O ( 0.000000, 0.000000, -0.004910) 25 O ( 0.000000, 0.000000, -0.008198) 26 O ( 0.000000, 0.000000, -0.204270) 27 O ( 0.000000, 0.000000, 0.198138) 28 O ( 0.000000, 0.000000, 0.000630) 29 O ( 0.000000, 0.000000, 0.025723) 30 O ( 0.000000, 0.000000, -0.009859) 31 O ( 0.000000, 0.000000, -0.009642) 32 O ( 0.000000, 0.000000, -0.006296) 33 O ( 0.000000, 0.000000, 0.001453) 34 O ( 0.000000, 0.000000, -0.000395) 35 O ( 0.000000, 0.000000, -0.000509) 36 O ( 0.000000, 0.000000, 0.012069) 37 O ( 0.000000, 0.000000, 0.046542) 38 O ( 0.000000, 0.000000, 0.006298) 39 O ( 0.000000, 0.000000, -0.000233) 40 O ( 0.000000, 0.000000, -0.202144) 41 O ( 0.000000, 0.000000, 0.076389) 42 O ( 0.000000, 0.000000, 0.023313) 43 O ( 0.000000, 0.000000, 0.140828) 44 O ( 0.000000, 0.000000, 0.138816) 45 O ( 0.000000, 0.000000, 0.138855) 46 Ru ( 0.000000, 0.000000, -0.150007) 47 Ru ( 0.000000, 0.000000, 0.574925) 48 Ru ( 0.000000, 0.000000, -0.054852) 49 Ru ( 0.000000, 0.000000, 0.011321) 50 Ru ( 0.000000, 0.000000, 0.237007) 51 Ru ( 0.000000, 0.000000, -0.108392) 52 Ru ( 0.000000, 0.000000, -0.022193) 53 Ru ( 0.000000, 0.000000, -0.880766) 54 Ru ( 0.000000, 0.000000, -0.135136) 55 Ru ( 0.000000, 0.000000, 0.571592) 56 Ru ( 0.000000, 0.000000, -0.072303) 57 Ru ( 0.000000, 0.000000, 0.035129) 58 Ru ( 0.000000, 0.000000, -0.033457) 59 Ru ( 0.000000, 0.000000, -0.077671) 60 Ru ( 0.000000, 0.000000, -0.135408) 61 Ru ( 0.000000, 0.000000, 0.575547) 62 Ru ( 0.000000, 0.000000, -0.072041) 63 Ru ( 0.000000, 0.000000, 0.011829) 64 Ru ( 0.000000, 0.000000, -0.037077) 65 Ru ( 0.000000, 0.000000, -0.102901) 66 Ru ( 0.000000, 0.000000, -0.876558) 67 O ( 0.000000, 0.000000, -0.084389) 68 Ni ( 0.000000, 0.000000, 1.175633) 69 Ni ( 0.000000, 0.000000, 1.177121) 70 O ( 0.000000, 0.000000, 0.023891) 71 Ni ( 0.000000, 0.000000, 0.798830) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.976496 Potential: -542.019831 External: +0.000000 XC: -382.282741 Entropy (-ST): -1.626603 Local: +23.312226 -------------------------- Free energy: -508.640453 Extrapolated: -507.827152 Dipole-layer corrected work functions: 5.648975, 6.487690 eV Spin contamination: 4.108140 electrons Fermi level: -6.06833 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.25067 0.28699 -6.09227 0.18652 0 335 -6.17048 0.24509 -6.01097 0.12013 0 336 -6.09757 0.19086 -5.99634 0.10914 0 337 -6.05816 0.15820 -5.96156 0.08528 1 334 -6.21499 0.27084 -6.07634 0.17334 1 335 -6.18774 0.25582 -6.00425 0.11502 1 336 -6.10198 0.19445 -5.95246 0.07964 1 337 -6.08483 0.18038 -5.93199 0.06790 No gap Forces in eV/Ang: 0 O -0.00581 -0.00550 -0.32752 1 O 0.00358 0.00398 0.42657 2 O -0.47296 -0.00222 -0.66995 3 O 0.47480 -0.00364 -0.67063 4 O 0.01203 0.00642 0.00857 5 O -0.03581 -0.03309 0.45555 6 O -0.01358 0.00516 -0.06279 7 O 0.01449 0.00485 -0.07818 8 O 0.00683 -0.01388 -0.03595 9 O 0.01719 -0.01468 -0.06197 10 O 0.01582 -0.00144 -0.00158 11 O -0.01374 -0.00452 -0.00891 12 O 0.00061 0.00116 -0.01449 13 O 0.02871 0.00653 0.00842 14 O 0.00347 -0.00262 -0.34230 15 O -0.00222 0.01221 0.39352 16 O -0.47092 0.00001 -0.67112 17 O 0.47046 0.00003 -0.66979 18 O 0.00909 0.00696 -0.00181 19 O -0.02465 -0.12670 0.50505 20 O -0.05740 -0.00712 -0.03262 21 O 0.05457 -0.00712 -0.04503 22 O 0.01218 -0.02148 0.03578 23 O -0.01294 0.00484 0.01689 24 O 0.01160 -0.00352 -0.00579 25 O 0.00595 -0.00426 -0.00132 26 O 0.02635 -0.01841 0.00676 27 O -0.04939 -0.00945 0.00108 28 O 0.00360 -0.00658 -0.34200 29 O -0.00214 -0.00778 0.39624 30 O -0.47303 0.00183 -0.67003 31 O 0.47492 0.00324 -0.67066 32 O 0.01028 -0.00272 0.01114 33 O -0.02584 0.06399 0.51016 34 O -0.01298 -0.01820 -0.06315 35 O 0.01430 -0.01826 -0.07864 36 O 0.01611 0.01619 0.01002 37 O -0.01178 -0.00481 0.00750 38 O 0.01131 -0.00534 0.00047 39 O -0.00549 -0.00251 -0.00472 40 O 0.01900 0.02655 -0.00913 41 O 0.01859 -0.00587 0.00171 42 O 0.04853 0.00481 0.02232 43 O 0.00152 0.00126 1.53047 44 O 0.00123 -0.00167 1.51270 45 O 0.00111 0.00531 1.51306 46 Ru -0.00226 -0.00008 1.64113 47 Ru -0.00577 0.02290 -2.46073 48 Ru -0.01492 -0.02068 0.13443 49 Ru 0.01740 0.06253 -0.27871 50 Ru 0.00819 0.00269 0.02280 51 Ru 0.00669 -0.02358 0.02149 52 Ru -0.04560 0.00017 0.00825 53 Ru 0.00372 -0.05209 0.01675 54 Ru 0.00085 -0.00002 1.65869 55 Ru -0.00076 -0.00126 -2.43240 56 Ru 0.01168 -0.08326 0.26567 57 Ru -0.01317 0.00795 -0.33346 58 Ru 0.00648 -0.00574 0.00685 59 Ru -0.00046 -0.00163 0.01968 60 Ru 0.00088 -0.00040 1.65919 61 Ru -0.00552 -0.02322 -2.46273 62 Ru 0.01138 0.05295 0.26242 63 Ru 0.01676 -0.04817 -0.27760 64 Ru 0.00044 -0.00181 -0.00415 65 Ru 0.00219 0.02444 0.01473 66 Ru -0.00074 0.03313 0.00908 67 O 0.01205 -0.01540 0.01399 68 Ni -0.02779 0.01015 0.01785 69 Ni -0.02447 0.00265 0.03629 70 O 0.03685 -0.01905 -0.00080 71 Ni -0.05009 -0.00090 0.03965 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193405 -0.008373 20.155327 ( 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 0.058776 -0.013628 23.386318 ( 0.0000, 0.0000, 0.0000) 9 O 3.201338 -0.012152 22.730293 ( 0.0000, 0.0000, 0.0000) 10 O 1.232777 1.541808 21.422196 ( 0.0000, 0.0000, 0.0000) 11 O 5.150856 1.536710 21.429371 ( 0.0000, 0.0000, 0.0000) 12 O 0.065125 -0.011860 25.870565 ( 0.0000, 0.0000, 0.0000) 13 O 4.484992 1.488295 24.760522 ( 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 3.193024 3.091484 20.162613 ( 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 -0.003768 3.103161 23.378794 ( 0.0000, 0.0000, 0.0000) 23 O 3.170820 3.091945 22.597760 ( 0.0000, 0.0000, 0.0000) 24 O 1.231117 4.653525 21.407215 ( 0.0000, 0.0000, 0.0000) 25 O 5.137064 4.652163 21.414588 ( 0.0000, 0.0000, 0.0000) 26 O 0.079782 3.064133 25.806815 ( 0.0000, 0.0000, 0.0000) 27 O 4.157299 4.658143 24.861851 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192308 6.217235 20.161609 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003178 6.194275 23.378256 ( 0.0000, 0.0000, 0.0000) 37 O 3.168046 6.213999 22.602576 ( 0.0000, 0.0000, 0.0000) 38 O 1.232991 7.760826 21.422550 ( 0.0000, 0.0000, 0.0000) 39 O 5.150950 7.766308 21.428515 ( 0.0000, 0.0000, 0.0000) 40 O 0.089664 6.233355 25.801064 ( 0.0000, 0.0000, 0.0000) 41 O 4.488516 7.827505 24.768170 ( 0.0000, 0.0000, 0.0000) 42 O 2.056235 7.771138 24.756980 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000064 -0.010105 21.440600 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190056 1.505538 21.456086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261207 -0.006053 25.060740 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067020 1.565097 24.754719 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012074 3.100002 21.449920 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183793 4.653721 21.404146 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012285 6.206488 21.451308 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189652 7.798466 21.456198 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.068880 7.735543 24.756365 ( 0.0000, 0.0000, 0.0000) 67 O 3.190335 0.004685 26.741359 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.267096 6.255179 24.492340 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.264571 3.058621 24.488107 ( 0.0000, 0.0000, 2.8000) 70 O 2.053908 1.532728 24.752677 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.257147 4.649040 24.639514 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:26:42 -1.92 +inf -507.944062 3 1 +2.7933 iter: 2 22:27:45 -2.22 -2.57 -519.970547 3 1 +3.5181 iter: 3 22:28:48 -2.29 -1.60 -507.647784 3 1 +2.6963 iter: 4 22:29:52 -3.00 -2.86 -507.798741 2 1 +2.7898 iter: 5 22:30:55 -3.29 -3.06 -507.817010 3 1 +2.7962 iter: 6 22:31:58 -3.67 -3.24 -507.828207 3 1 +2.8542 iter: 7 22:33:00 -4.13 -3.11 -507.832431 3 1 +2.8090 iter: 8 22:34:03 -4.66 -3.15 -507.827967 3 1 +2.8265 iter: 9 22:35:06 -4.76 -3.43 -507.826871 3 1 +2.8281 iter: 10 22:36:09 -4.93 -3.30 -507.829335 3 1 +2.8445 iter: 11 22:37:12 -5.02 -3.49 -507.827527 3 1 +2.8342 iter: 12 22:38:15 -5.06 -3.74 -507.827953 2 1 +2.8402 iter: 13 22:39:18 -5.36 -3.84 -507.828222 3 1 +2.8238 iter: 14 22:40:21 -5.59 -3.70 -507.828879 3 1 +2.8373 iter: 15 22:41:24 -5.84 -3.91 -507.827858 2 1 +2.8381 iter: 16 22:42:28 -6.06 -3.65 -507.828817 2 1 +2.8387 iter: 17 22:43:30 -6.45 -4.02 -507.828683 2 1 +2.8369 iter: 18 22:44:33 -6.52 -4.13 -507.828769 2 1 +2.8385 iter: 19 22:45:37 -6.21 -4.17 -507.828957 2 1 +2.8371 iter: 20 22:46:40 -6.47 -4.22 -507.829493 2 1 +2.8426 iter: 21 22:47:43 -6.33 -4.27 -507.829426 2 1 +2.8450 iter: 22 22:48:46 -6.57 -4.05 -507.830128 2 1 +2.8430 iter: 23 22:49:49 -6.57 -4.20 -507.830077 2 1 +2.8450 iter: 24 22:50:52 -6.76 -4.57 -507.830248 2 1 +2.8469 iter: 25 22:51:56 -7.03 -4.62 -507.830410 2 1 +2.8477 iter: 26 22:52:59 -7.25 -4.67 -507.830731 2 1 +2.8503 iter: 27 22:54:02 -7.34 -4.62 -507.830644 2 1 +2.8504 iter: 28 22:55:05 -7.29 -4.62 -507.830993 2 1 +2.8508 iter: 29 22:56:08 -6.93 -4.49 -507.831161 2 1 +2.8545 iter: 30 22:57:11 -6.69 -4.82 -507.831543 2 1 +2.8587 iter: 31 22:58:14 -6.80 -4.84 -507.831736 2 1 +2.8602 iter: 32 22:59:17 -7.05 -4.88 -507.831899 2 1 +2.8617 iter: 33 23:00:20 -7.26 -4.89 -507.831906 2 1 +2.8623 iter: 34 23:01:23 -7.37 -4.74 -507.832269 2 1 +2.8620 iter: 35 23:02:26 -6.94 -4.37 -507.832251 2 1 +2.8663 iter: 36 23:03:29 -6.96 -4.98 -507.832416 2 1 +2.8687 iter: 37 23:04:35 -7.04 -5.04 -507.832516 2 1 +2.8698 iter: 38 23:05:40 -7.13 -5.14 -507.832670 2 1 +2.8716 iter: 39 23:06:43 -7.34 -5.18 -507.832687 2 1 +2.8720 iter: 40 23:07:47 -7.84 -5.35 -507.832718 2 1 +2.8722 Converged after 40 iterations. Dipole moment: (-70.687566, -44.311144, -0.271158) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.870568) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002380) 1 O ( 0.000000, 0.000000, 0.026856) 2 O ( 0.000000, 0.000000, -0.009717) 3 O ( 0.000000, 0.000000, -0.009529) 4 O ( 0.000000, 0.000000, -0.022624) 5 O ( 0.000000, 0.000000, -0.002594) 6 O ( 0.000000, 0.000000, -0.000385) 7 O ( 0.000000, 0.000000, -0.000445) 8 O ( 0.000000, 0.000000, -0.001806) 9 O ( 0.000000, 0.000000, 0.004631) 10 O ( 0.000000, 0.000000, 0.006306) 11 O ( 0.000000, 0.000000, -0.000656) 12 O ( 0.000000, 0.000000, -0.136658) 13 O ( 0.000000, 0.000000, 0.076168) 14 O ( 0.000000, 0.000000, 0.000782) 15 O ( 0.000000, 0.000000, 0.025862) 16 O ( 0.000000, 0.000000, -0.008903) 17 O ( 0.000000, 0.000000, -0.008640) 18 O ( 0.000000, 0.000000, -0.006479) 19 O ( 0.000000, 0.000000, 0.001274) 20 O ( 0.000000, 0.000000, -0.001155) 21 O ( 0.000000, 0.000000, -0.000892) 22 O ( 0.000000, 0.000000, 0.022294) 23 O ( 0.000000, 0.000000, 0.045348) 24 O ( 0.000000, 0.000000, -0.005371) 25 O ( 0.000000, 0.000000, -0.007892) 26 O ( 0.000000, 0.000000, -0.213600) 27 O ( 0.000000, 0.000000, 0.195723) 28 O ( 0.000000, 0.000000, 0.000874) 29 O ( 0.000000, 0.000000, 0.025949) 30 O ( 0.000000, 0.000000, -0.009736) 31 O ( 0.000000, 0.000000, -0.009546) 32 O ( 0.000000, 0.000000, -0.006730) 33 O ( 0.000000, 0.000000, 0.001253) 34 O ( 0.000000, 0.000000, -0.000440) 35 O ( 0.000000, 0.000000, -0.000511) 36 O ( 0.000000, 0.000000, 0.021868) 37 O ( 0.000000, 0.000000, 0.045414) 38 O ( 0.000000, 0.000000, 0.006215) 39 O ( 0.000000, 0.000000, -0.000721) 40 O ( 0.000000, 0.000000, -0.210155) 41 O ( 0.000000, 0.000000, 0.075727) 42 O ( 0.000000, 0.000000, 0.023037) 43 O ( 0.000000, 0.000000, 0.140709) 44 O ( 0.000000, 0.000000, 0.138983) 45 O ( 0.000000, 0.000000, 0.139035) 46 Ru ( 0.000000, 0.000000, -0.146640) 47 Ru ( 0.000000, 0.000000, 0.573700) 48 Ru ( 0.000000, 0.000000, -0.057565) 49 Ru ( 0.000000, 0.000000, 0.009717) 50 Ru ( 0.000000, 0.000000, 0.260027) 51 Ru ( 0.000000, 0.000000, -0.100720) 52 Ru ( 0.000000, 0.000000, -0.025933) 53 Ru ( 0.000000, 0.000000, -0.928838) 54 Ru ( 0.000000, 0.000000, -0.132434) 55 Ru ( 0.000000, 0.000000, 0.571601) 56 Ru ( 0.000000, 0.000000, -0.072938) 57 Ru ( 0.000000, 0.000000, 0.040064) 58 Ru ( 0.000000, 0.000000, -0.047105) 59 Ru ( 0.000000, 0.000000, -0.074543) 60 Ru ( 0.000000, 0.000000, -0.132951) 61 Ru ( 0.000000, 0.000000, 0.574828) 62 Ru ( 0.000000, 0.000000, -0.072816) 63 Ru ( 0.000000, 0.000000, 0.010538) 64 Ru ( 0.000000, 0.000000, -0.052469) 65 Ru ( 0.000000, 0.000000, -0.095903) 66 Ru ( 0.000000, 0.000000, -0.915760) 67 O ( 0.000000, 0.000000, -0.085085) 68 Ni ( 0.000000, 0.000000, 1.158138) 69 Ni ( 0.000000, 0.000000, 1.167745) 70 O ( 0.000000, 0.000000, 0.023892) 71 Ni ( 0.000000, 0.000000, 0.962985) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +395.544149 Potential: -543.344766 External: +0.000000 XC: -382.538857 Entropy (-ST): -1.620912 Local: +23.317212 -------------------------- Free energy: -508.643174 Extrapolated: -507.832718 Dipole-layer corrected work functions: 5.649538, 6.472210 eV Spin contamination: 4.238978 electrons Fermi level: -6.06087 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.24258 0.28674 -6.07926 0.18195 0 335 -6.16161 0.24417 -6.00249 0.11935 0 336 -6.08741 0.18865 -5.98798 0.10847 0 337 -6.04856 0.15642 -5.94950 0.08239 1 334 -6.20422 0.26915 -6.06711 0.17186 1 335 -6.18034 0.25586 -5.99502 0.11369 1 336 -6.10987 0.20670 -5.94493 0.07959 1 337 -6.07831 0.18116 -5.92392 0.06756 No gap Forces in eV/Ang: 0 O -0.00647 -0.00488 -0.32804 1 O 0.00478 0.00376 0.42617 2 O -0.47344 -0.00149 -0.67101 3 O 0.47511 -0.00277 -0.67192 4 O 0.02652 0.00989 -0.00472 5 O -0.03265 -0.03320 0.46249 6 O -0.01753 0.00445 -0.06044 7 O 0.01923 0.00493 -0.07553 8 O 0.01947 -0.01663 -0.02166 9 O 0.02820 0.02531 0.00074 10 O 0.01289 -0.00666 0.00816 11 O -0.00630 -0.00859 -0.02258 12 O 0.05944 0.01569 -0.05752 13 O -0.01803 -0.02267 -0.01306 14 O 0.00395 -0.00922 -0.34560 15 O -0.00211 0.00960 0.39533 16 O -0.47003 -0.00004 -0.67242 17 O 0.46976 0.00001 -0.67105 18 O 0.01141 0.00239 -0.00199 19 O -0.02636 -0.11018 0.50726 20 O -0.05322 -0.00696 -0.04023 21 O 0.05042 -0.00764 -0.05154 22 O 0.03178 -0.01287 0.03626 23 O -0.02048 0.00365 -0.01165 24 O -0.00910 -0.00802 -0.01940 25 O 0.02258 -0.01178 -0.00139 26 O 0.02428 0.00747 -0.01821 27 O -0.07859 -0.02408 0.04185 28 O 0.00420 -0.00040 -0.34483 29 O -0.00194 -0.00480 0.39603 30 O -0.47355 0.00112 -0.67108 31 O 0.47523 0.00237 -0.67189 32 O 0.01713 0.01306 0.01210 33 O -0.02732 0.04755 0.50880 34 O -0.01706 -0.01726 -0.06017 35 O 0.01876 -0.01754 -0.07560 36 O 0.03358 0.03338 0.02886 37 O 0.00012 0.00832 -0.05231 38 O 0.00521 0.00058 0.00413 39 O -0.00043 0.00548 -0.01517 40 O 0.00877 0.02059 0.02866 41 O -0.03414 -0.00418 -0.01878 42 O -0.01990 0.00109 0.01464 43 O 0.00176 0.00143 1.52814 44 O 0.00113 -0.00127 1.51176 45 O 0.00090 0.00461 1.51178 46 Ru -0.00198 0.00012 1.64180 47 Ru -0.00569 0.02041 -2.46090 48 Ru -0.02048 -0.01812 0.17391 49 Ru 0.01569 0.06584 -0.27986 50 Ru -0.01313 -0.00393 -0.03782 51 Ru 0.00922 -0.04589 -0.02809 52 Ru 0.04899 0.00594 0.02627 53 Ru -0.04553 0.13613 0.03531 54 Ru 0.00062 -0.00120 1.65963 55 Ru -0.00058 -0.00079 -2.43525 56 Ru 0.01070 -0.06686 0.28310 57 Ru -0.01095 0.00908 -0.32843 58 Ru 0.00551 -0.01119 0.03915 59 Ru 0.00069 0.00349 0.02436 60 Ru 0.00070 0.00061 1.65983 61 Ru -0.00536 -0.02117 -2.46271 62 Ru 0.01015 0.03416 0.27446 63 Ru 0.01544 -0.05272 -0.27894 64 Ru 0.00548 0.00065 0.01282 65 Ru 0.00854 0.04484 -0.01872 66 Ru -0.04925 -0.10503 0.01167 67 O 0.04490 -0.02921 0.08099 68 Ni 0.03872 0.09243 0.01646 69 Ni 0.03605 -0.09520 0.03421 70 O -0.02192 0.05542 -0.05105 71 Ni -0.03542 0.00262 0.04794 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193932 -0.008454 20.153793 ( 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 0.058671 -0.013695 23.385442 ( 0.0000, 0.0000, 0.0000) 9 O 3.200609 -0.010840 22.735316 ( 0.0000, 0.0000, 0.0000) 10 O 1.232180 1.541384 21.422922 ( 0.0000, 0.0000, 0.0000) 11 O 5.150300 1.536500 21.428336 ( 0.0000, 0.0000, 0.0000) 12 O 0.066360 -0.011013 25.862700 ( 0.0000, 0.0000, 0.0000) 13 O 4.484014 1.487960 24.757986 ( 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 3.192981 3.090149 20.162129 ( 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 -0.003120 3.106208 23.379926 ( 0.0000, 0.0000, 0.0000) 23 O 3.170048 3.090948 22.594264 ( 0.0000, 0.0000, 0.0000) 24 O 1.230809 4.653471 21.406139 ( 0.0000, 0.0000, 0.0000) 25 O 5.136841 4.652050 21.413150 ( 0.0000, 0.0000, 0.0000) 26 O 0.078502 3.072792 25.804588 ( 0.0000, 0.0000, 0.0000) 27 O 4.155780 4.657031 24.862897 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192626 6.218749 20.161801 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002358 6.193065 23.379907 ( 0.0000, 0.0000, 0.0000) 37 O 3.168285 6.215146 22.599577 ( 0.0000, 0.0000, 0.0000) 38 O 1.232576 7.761168 21.423016 ( 0.0000, 0.0000, 0.0000) 39 O 5.150569 7.767025 21.427928 ( 0.0000, 0.0000, 0.0000) 40 O 0.087739 6.226185 25.801281 ( 0.0000, 0.0000, 0.0000) 41 O 4.486804 7.827241 24.765863 ( 0.0000, 0.0000, 0.0000) 42 O 2.053213 7.768420 24.756042 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000807 -0.010137 21.440001 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189370 1.503270 21.454940 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259150 -0.005698 25.055797 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065218 1.571263 24.753135 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012472 3.100450 21.449685 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183403 4.653968 21.402749 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012537 6.206125 21.450712 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189245 7.800929 21.455802 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.066940 7.731012 24.755292 ( 0.0000, 0.0000, 0.0000) 67 O 3.188095 0.005549 26.737565 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.271477 6.257982 24.490812 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.268857 3.055141 24.485584 ( 0.0000, 0.0000, 2.8000) 70 O 2.050133 1.538186 24.750647 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.250794 4.650115 24.637514 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:10:04 -2.73 +inf -507.863619 3 1 +2.9000 iter: 2 23:11:07 -2.99 -2.97 -509.723523 3 1 +3.0316 iter: 3 23:12:10 -3.05 -1.94 -507.800598 3 1 +2.9192 iter: 4 23:13:14 -3.61 -3.19 -507.837423 3 1 +2.9090 iter: 5 23:14:17 -4.05 -3.25 -507.834778 3 1 +2.8703 iter: 6 23:15:20 -4.57 -3.51 -507.833195 2 1 +2.8744 iter: 7 23:16:24 -5.14 -3.62 -507.833780 2 1 +2.8757 iter: 8 23:17:27 -5.37 -3.79 -507.833291 2 1 +2.8760 iter: 9 23:18:30 -5.48 -3.74 -507.834658 2 1 +2.8714 iter: 10 23:19:34 -5.77 -3.68 -507.833735 2 1 +2.8700 iter: 11 23:20:37 -5.80 -3.90 -507.833368 2 1 +2.8742 iter: 12 23:21:40 -6.01 -4.20 -507.833290 2 1 +2.8696 iter: 13 23:22:44 -6.26 -4.16 -507.833744 2 1 +2.8751 iter: 14 23:23:47 -6.50 -4.22 -507.833099 2 1 +2.8740 iter: 15 23:24:50 -7.04 -4.22 -507.833335 2 1 +2.8732 iter: 16 23:25:54 -7.49 -4.49 -507.833300 2 1 +2.8737 Converged after 16 iterations. Dipole moment: (-70.620209, -44.567134, -0.273336) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.876832) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002322) 1 O ( 0.000000, 0.000000, 0.026809) 2 O ( 0.000000, 0.000000, -0.009732) 3 O ( 0.000000, 0.000000, -0.009540) 4 O ( 0.000000, 0.000000, -0.022855) 5 O ( 0.000000, 0.000000, -0.002382) 6 O ( 0.000000, 0.000000, -0.000401) 7 O ( 0.000000, 0.000000, -0.000472) 8 O ( 0.000000, 0.000000, -0.001468) 9 O ( 0.000000, 0.000000, 0.004432) 10 O ( 0.000000, 0.000000, 0.006310) 11 O ( 0.000000, 0.000000, -0.000547) 12 O ( 0.000000, 0.000000, -0.136252) 13 O ( 0.000000, 0.000000, 0.075820) 14 O ( 0.000000, 0.000000, 0.000692) 15 O ( 0.000000, 0.000000, 0.025751) 16 O ( 0.000000, 0.000000, -0.008925) 17 O ( 0.000000, 0.000000, -0.008669) 18 O ( 0.000000, 0.000000, -0.006255) 19 O ( 0.000000, 0.000000, 0.001348) 20 O ( 0.000000, 0.000000, -0.001174) 21 O ( 0.000000, 0.000000, -0.000904) 22 O ( 0.000000, 0.000000, 0.020678) 23 O ( 0.000000, 0.000000, 0.045680) 24 O ( 0.000000, 0.000000, -0.005414) 25 O ( 0.000000, 0.000000, -0.008078) 26 O ( 0.000000, 0.000000, -0.210119) 27 O ( 0.000000, 0.000000, 0.197228) 28 O ( 0.000000, 0.000000, 0.000786) 29 O ( 0.000000, 0.000000, 0.025824) 30 O ( 0.000000, 0.000000, -0.009752) 31 O ( 0.000000, 0.000000, -0.009558) 32 O ( 0.000000, 0.000000, -0.006513) 33 O ( 0.000000, 0.000000, 0.001318) 34 O ( 0.000000, 0.000000, -0.000461) 35 O ( 0.000000, 0.000000, -0.000541) 36 O ( 0.000000, 0.000000, 0.020227) 37 O ( 0.000000, 0.000000, 0.045939) 38 O ( 0.000000, 0.000000, 0.006227) 39 O ( 0.000000, 0.000000, -0.000603) 40 O ( 0.000000, 0.000000, -0.207001) 41 O ( 0.000000, 0.000000, 0.075357) 42 O ( 0.000000, 0.000000, 0.022947) 43 O ( 0.000000, 0.000000, 0.140211) 44 O ( 0.000000, 0.000000, 0.138400) 45 O ( 0.000000, 0.000000, 0.138458) 46 Ru ( 0.000000, 0.000000, -0.148012) 47 Ru ( 0.000000, 0.000000, 0.574151) 48 Ru ( 0.000000, 0.000000, -0.057839) 49 Ru ( 0.000000, 0.000000, 0.009839) 50 Ru ( 0.000000, 0.000000, 0.258899) 51 Ru ( 0.000000, 0.000000, -0.100715) 52 Ru ( 0.000000, 0.000000, -0.024355) 53 Ru ( 0.000000, 0.000000, -0.920530) 54 Ru ( 0.000000, 0.000000, -0.134009) 55 Ru ( 0.000000, 0.000000, 0.571535) 56 Ru ( 0.000000, 0.000000, -0.073245) 57 Ru ( 0.000000, 0.000000, 0.040343) 58 Ru ( 0.000000, 0.000000, -0.048073) 59 Ru ( 0.000000, 0.000000, -0.073538) 60 Ru ( 0.000000, 0.000000, -0.134570) 61 Ru ( 0.000000, 0.000000, 0.575233) 62 Ru ( 0.000000, 0.000000, -0.073149) 63 Ru ( 0.000000, 0.000000, 0.010696) 64 Ru ( 0.000000, 0.000000, -0.053540) 65 Ru ( 0.000000, 0.000000, -0.095460) 66 Ru ( 0.000000, 0.000000, -0.909190) 67 O ( 0.000000, 0.000000, -0.083868) 68 Ni ( 0.000000, 0.000000, 1.161402) 69 Ni ( 0.000000, 0.000000, 1.169293) 70 O ( 0.000000, 0.000000, 0.023696) 71 Ni ( 0.000000, 0.000000, 0.945353) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +395.250209 Potential: -543.081469 External: +0.000000 XC: -382.503076 Entropy (-ST): -1.622406 Local: +23.312240 -------------------------- Free energy: -508.644503 Extrapolated: -507.833300 Dipole-layer corrected work functions: 5.649852, 6.479129 eV Spin contamination: 4.216041 electrons Fermi level: -6.06449 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.24671 0.28694 -6.08386 0.18276 0 335 -6.16576 0.24451 -6.00642 0.11959 0 336 -6.09221 0.18962 -5.99174 0.10858 0 337 -6.05319 0.15726 -5.95322 0.08245 1 334 -6.20920 0.26985 -6.07112 0.17219 1 335 -6.18354 0.25561 -5.99872 0.11375 1 336 -6.11023 0.20413 -5.94830 0.07944 1 337 -6.08186 0.18110 -5.92751 0.06755 No gap Forces in eV/Ang: 0 O -0.00608 -0.00502 -0.32759 1 O 0.00409 0.00390 0.42730 2 O -0.47411 -0.00164 -0.67076 3 O 0.47582 -0.00292 -0.67161 4 O 0.01561 0.00741 0.00338 5 O -0.03268 -0.03306 0.45726 6 O -0.01590 0.00533 -0.06323 7 O 0.01729 0.00506 -0.07696 8 O 0.00664 -0.00938 -0.01136 9 O 0.01920 -0.00130 -0.04134 10 O 0.00947 -0.00417 0.00253 11 O -0.00334 -0.00406 -0.00933 12 O 0.03552 0.01433 -0.04053 13 O 0.00931 -0.01728 0.00320 14 O 0.00384 -0.00665 -0.34468 15 O -0.00224 0.01067 0.39454 16 O -0.47116 -0.00010 -0.67194 17 O 0.47094 -0.00007 -0.67058 18 O 0.00868 0.00737 -0.00012 19 O -0.02549 -0.11502 0.50560 20 O -0.05548 -0.00680 -0.03773 21 O 0.05273 -0.00698 -0.04858 22 O 0.01194 -0.01024 0.00194 23 O -0.01375 0.00786 0.00960 24 O -0.00380 -0.00452 -0.00597 25 O 0.01181 -0.00696 0.01096 26 O 0.03342 -0.05039 0.01415 27 O -0.02643 -0.00854 0.00744 28 O 0.00408 -0.00299 -0.34379 29 O -0.00218 -0.00608 0.39616 30 O -0.47420 0.00133 -0.67083 31 O 0.47595 0.00259 -0.67162 32 O 0.01035 0.00300 0.00199 33 O -0.02695 0.05181 0.50673 34 O -0.01541 -0.01839 -0.06271 35 O 0.01708 -0.01832 -0.07654 36 O 0.01463 0.02291 -0.01215 37 O -0.00507 0.00155 -0.00342 38 O 0.00572 -0.00034 0.00079 39 O 0.00024 -0.00075 -0.00628 40 O 0.01872 0.05911 0.02862 41 O 0.00367 0.00701 -0.00296 42 O 0.00528 0.00962 0.02271 43 O 0.00162 0.00130 1.52747 44 O 0.00117 -0.00135 1.51050 45 O 0.00103 0.00480 1.51058 46 Ru -0.00207 0.00023 1.64182 47 Ru -0.00563 0.02198 -2.46199 48 Ru -0.01829 -0.01895 0.15042 49 Ru 0.01674 0.06617 -0.28035 50 Ru -0.00078 -0.00063 -0.01468 51 Ru 0.00847 -0.02450 -0.01011 52 Ru 0.00643 0.00793 0.04670 53 Ru -0.02668 0.04237 0.03695 54 Ru 0.00061 -0.00073 1.65989 55 Ru -0.00072 -0.00122 -2.43517 56 Ru 0.01139 -0.07194 0.27589 57 Ru -0.01111 0.00819 -0.33008 58 Ru 0.00484 -0.02291 0.03776 59 Ru 0.00640 -0.00218 0.01603 60 Ru 0.00066 0.00002 1.66007 61 Ru -0.00533 -0.02235 -2.46384 62 Ru 0.01086 0.04084 0.27346 63 Ru 0.01638 -0.05208 -0.27967 64 Ru 0.00307 0.01302 0.02562 65 Ru 0.00605 0.03158 -0.00482 66 Ru -0.02718 -0.03793 0.02769 67 O 0.03165 -0.02063 0.02213 68 Ni 0.00882 0.04438 0.00783 69 Ni 0.01141 -0.04477 0.02448 70 O 0.01689 0.00013 -0.02245 71 Ni -0.08567 0.00441 0.04135 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194194 -0.008350 20.153972 ( 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 0.058912 -0.014013 23.385094 ( 0.0000, 0.0000, 0.0000) 9 O 3.201234 -0.010932 22.732981 ( 0.0000, 0.0000, 0.0000) 10 O 1.232603 1.541334 21.422403 ( 0.0000, 0.0000, 0.0000) 11 O 5.150115 1.536374 21.427876 ( 0.0000, 0.0000, 0.0000) 12 O 0.065187 -0.011185 25.867463 ( 0.0000, 0.0000, 0.0000) 13 O 4.484133 1.487291 24.758961 ( 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 3.193142 3.090746 20.162220 ( 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 -0.002624 3.104752 23.380282 ( 0.0000, 0.0000, 0.0000) 23 O 3.170067 3.091005 22.595152 ( 0.0000, 0.0000, 0.0000) 24 O 1.230774 4.653361 21.406384 ( 0.0000, 0.0000, 0.0000) 25 O 5.137307 4.651904 21.413807 ( 0.0000, 0.0000, 0.0000) 26 O 0.080289 3.068088 25.804910 ( 0.0000, 0.0000, 0.0000) 27 O 4.156323 4.656788 24.864157 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192808 6.218450 20.162052 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001768 6.194109 23.379803 ( 0.0000, 0.0000, 0.0000) 37 O 3.168324 6.215261 22.600085 ( 0.0000, 0.0000, 0.0000) 38 O 1.232859 7.761094 21.422584 ( 0.0000, 0.0000, 0.0000) 39 O 5.150539 7.766947 21.427680 ( 0.0000, 0.0000, 0.0000) 40 O 0.089552 6.230560 25.801586 ( 0.0000, 0.0000, 0.0000) 41 O 4.486982 7.827697 24.766709 ( 0.0000, 0.0000, 0.0000) 42 O 2.054600 7.770144 24.756953 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000654 -0.010133 21.439447 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189644 1.502861 21.454933 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259192 -0.005766 25.059576 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064998 1.569001 24.754729 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.012279 3.099907 21.450709 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183450 4.653953 21.403685 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012407 6.206417 21.451493 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189431 7.801350 21.455876 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.066767 7.732561 24.756558 ( 0.0000, 0.0000, 0.0000) 67 O 3.190353 0.004583 26.741252 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.271835 6.259067 24.491894 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.269130 3.054104 24.487044 ( 0.0000, 0.0000, 2.8000) 70 O 2.051611 1.536177 24.751258 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.254974 4.649699 24.639825 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:28:10 -3.28 +inf -507.868342 3 1 +2.8291 iter: 2 23:29:14 -3.06 -2.86 -510.584715 2 1 +2.9569 iter: 3 23:30:17 -3.01 -1.85 -507.792561 3 1 +3.0083 iter: 4 23:31:21 -3.56 -3.22 -507.832682 3 1 +2.9026 iter: 5 23:32:24 -3.95 -3.37 -507.834410 3 1 +2.8882 iter: 6 23:33:27 -4.48 -3.66 -507.833418 2 1 +2.8852 iter: 7 23:34:31 -5.10 -3.61 -507.834208 2 1 +2.8911 iter: 8 23:35:34 -5.47 -3.80 -507.833855 2 1 +2.8872 iter: 9 23:36:38 -5.72 -3.74 -507.834447 2 1 +2.8866 iter: 10 23:37:41 -6.10 -4.10 -507.834319 2 1 +2.8904 iter: 11 23:38:44 -6.23 -4.12 -507.834564 2 1 +2.8884 iter: 12 23:39:47 -6.20 -4.20 -507.834892 2 1 +2.8885 iter: 13 23:40:50 -6.28 -4.11 -507.834664 2 1 +2.8876 iter: 14 23:41:54 -6.64 -4.26 -507.834054 2 1 +2.8870 iter: 15 23:42:57 -6.79 -4.13 -507.834555 2 1 +2.8884 iter: 16 23:44:00 -7.41 -4.65 -507.834576 2 1 +2.8888 Converged after 16 iterations. Dipole moment: (-70.691782, -44.445177, -0.271541) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.885927) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002253) 1 O ( 0.000000, 0.000000, 0.026843) 2 O ( 0.000000, 0.000000, -0.009821) 3 O ( 0.000000, 0.000000, -0.009629) 4 O ( 0.000000, 0.000000, -0.022930) 5 O ( 0.000000, 0.000000, -0.002426) 6 O ( 0.000000, 0.000000, -0.000414) 7 O ( 0.000000, 0.000000, -0.000473) 8 O ( 0.000000, 0.000000, -0.001385) 9 O ( 0.000000, 0.000000, 0.004480) 10 O ( 0.000000, 0.000000, 0.006305) 11 O ( 0.000000, 0.000000, -0.000619) 12 O ( 0.000000, 0.000000, -0.135873) 13 O ( 0.000000, 0.000000, 0.076212) 14 O ( 0.000000, 0.000000, 0.000681) 15 O ( 0.000000, 0.000000, 0.025781) 16 O ( 0.000000, 0.000000, -0.009022) 17 O ( 0.000000, 0.000000, -0.008766) 18 O ( 0.000000, 0.000000, -0.006267) 19 O ( 0.000000, 0.000000, 0.001463) 20 O ( 0.000000, 0.000000, -0.001181) 21 O ( 0.000000, 0.000000, -0.000903) 22 O ( 0.000000, 0.000000, 0.021015) 23 O ( 0.000000, 0.000000, 0.045787) 24 O ( 0.000000, 0.000000, -0.005358) 25 O ( 0.000000, 0.000000, -0.008027) 26 O ( 0.000000, 0.000000, -0.209654) 27 O ( 0.000000, 0.000000, 0.197203) 28 O ( 0.000000, 0.000000, 0.000775) 29 O ( 0.000000, 0.000000, 0.025848) 30 O ( 0.000000, 0.000000, -0.009843) 31 O ( 0.000000, 0.000000, -0.009649) 32 O ( 0.000000, 0.000000, -0.006509) 33 O ( 0.000000, 0.000000, 0.001432) 34 O ( 0.000000, 0.000000, -0.000476) 35 O ( 0.000000, 0.000000, -0.000542) 36 O ( 0.000000, 0.000000, 0.020481) 37 O ( 0.000000, 0.000000, 0.046086) 38 O ( 0.000000, 0.000000, 0.006224) 39 O ( 0.000000, 0.000000, -0.000670) 40 O ( 0.000000, 0.000000, -0.206774) 41 O ( 0.000000, 0.000000, 0.075792) 42 O ( 0.000000, 0.000000, 0.023505) 43 O ( 0.000000, 0.000000, 0.140516) 44 O ( 0.000000, 0.000000, 0.138712) 45 O ( 0.000000, 0.000000, 0.138766) 46 Ru ( 0.000000, 0.000000, -0.148973) 47 Ru ( 0.000000, 0.000000, 0.574934) 48 Ru ( 0.000000, 0.000000, -0.057891) 49 Ru ( 0.000000, 0.000000, 0.010092) 50 Ru ( 0.000000, 0.000000, 0.257822) 51 Ru ( 0.000000, 0.000000, -0.100907) 52 Ru ( 0.000000, 0.000000, -0.025245) 53 Ru ( 0.000000, 0.000000, -0.918525) 54 Ru ( 0.000000, 0.000000, -0.135140) 55 Ru ( 0.000000, 0.000000, 0.572003) 56 Ru ( 0.000000, 0.000000, -0.073465) 57 Ru ( 0.000000, 0.000000, 0.040560) 58 Ru ( 0.000000, 0.000000, -0.047351) 59 Ru ( 0.000000, 0.000000, -0.073919) 60 Ru ( 0.000000, 0.000000, -0.135728) 61 Ru ( 0.000000, 0.000000, 0.575950) 62 Ru ( 0.000000, 0.000000, -0.073384) 63 Ru ( 0.000000, 0.000000, 0.010949) 64 Ru ( 0.000000, 0.000000, -0.052814) 65 Ru ( 0.000000, 0.000000, -0.095682) 66 Ru ( 0.000000, 0.000000, -0.907786) 67 O ( 0.000000, 0.000000, -0.084590) 68 Ni ( 0.000000, 0.000000, 1.165189) 69 Ni ( 0.000000, 0.000000, 1.171888) 70 O ( 0.000000, 0.000000, 0.024217) 71 Ni ( 0.000000, 0.000000, 0.943382) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +395.434806 Potential: -543.246987 External: +0.000000 XC: -382.527097 Entropy (-ST): -1.621890 Local: +23.315647 -------------------------- Free energy: -508.645521 Extrapolated: -507.834576 Dipole-layer corrected work functions: 5.648941, 6.472772 eV Spin contamination: 4.219925 electrons Fermi level: -6.06086 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.24309 0.28695 -6.07913 0.18185 0 335 -6.16276 0.24493 -6.00341 0.12007 0 336 -6.08932 0.19022 -5.98838 0.10878 0 337 -6.05023 0.15782 -5.94908 0.08214 1 334 -6.20566 0.26990 -6.06782 0.17246 1 335 -6.17973 0.25551 -5.99470 0.11346 1 336 -6.10809 0.20531 -5.94473 0.07948 1 337 -6.07849 0.18133 -5.92401 0.06763 No gap Forces in eV/Ang: 0 O -0.00626 -0.00507 -0.32770 1 O 0.00393 0.00386 0.42681 2 O -0.47380 -0.00178 -0.67049 3 O 0.47549 -0.00300 -0.67138 4 O 0.01500 0.00619 -0.01097 5 O -0.03336 -0.03332 0.45434 6 O -0.01600 0.00538 -0.06206 7 O 0.01735 0.00518 -0.07577 8 O 0.00743 -0.00843 -0.00386 9 O 0.02088 0.00726 -0.00542 10 O 0.00799 -0.00388 0.00527 11 O 0.00469 -0.00183 -0.00719 12 O 0.04725 0.01547 -0.06619 13 O -0.00332 -0.01261 -0.00416 14 O 0.00388 -0.00764 -0.34519 15 O -0.00230 0.01046 0.39383 16 O -0.47055 -0.00003 -0.67164 17 O 0.47036 0.00001 -0.67027 18 O 0.00796 0.00311 0.00381 19 O -0.02600 -0.11382 0.51193 20 O -0.05422 -0.00647 -0.03904 21 O 0.05152 -0.00679 -0.04997 22 O 0.01899 -0.00787 0.01664 23 O -0.01234 -0.00158 0.01241 24 O -0.00579 -0.00445 -0.00459 25 O 0.01297 -0.00665 0.01247 26 O 0.02361 0.00990 0.02536 27 O -0.07428 -0.00084 0.01837 28 O 0.00412 -0.00206 -0.34442 29 O -0.00224 -0.00578 0.39558 30 O -0.47391 0.00139 -0.67055 31 O 0.47563 0.00259 -0.67138 32 O 0.00910 0.00536 0.00187 33 O -0.02763 0.04973 0.51240 34 O -0.01554 -0.01830 -0.06160 35 O 0.01717 -0.01819 -0.07546 36 O 0.01668 0.01835 0.01387 37 O -0.00227 0.00914 -0.00109 38 O 0.00370 0.00174 0.00023 39 O 0.00562 -0.00058 -0.00759 40 O 0.00647 0.00790 0.03890 41 O -0.00855 0.00006 -0.01051 42 O -0.01523 0.01716 0.01985 43 O 0.00163 0.00120 1.53031 44 O 0.00115 -0.00155 1.51327 45 O 0.00102 0.00501 1.51340 46 Ru -0.00205 0.00012 1.64205 47 Ru -0.00557 0.02142 -2.46007 48 Ru -0.01745 -0.01882 0.15586 49 Ru 0.01632 0.06874 -0.27892 50 Ru 0.00004 -0.00369 -0.00630 51 Ru 0.00502 0.02063 -0.01499 52 Ru 0.02468 0.00377 0.03913 53 Ru -0.00601 0.04116 0.00501 54 Ru 0.00063 -0.00099 1.65990 55 Ru -0.00067 -0.00110 -2.43272 56 Ru 0.01165 -0.07080 0.28264 57 Ru -0.01152 0.00791 -0.32470 58 Ru 0.00559 -0.01187 0.01736 59 Ru 0.00747 -0.00046 0.00867 60 Ru 0.00068 0.00039 1.66010 61 Ru -0.00528 -0.02194 -2.46185 62 Ru 0.01144 0.03993 0.27978 63 Ru 0.01604 -0.05412 -0.27838 64 Ru 0.00578 0.00407 0.00263 65 Ru 0.00599 -0.01162 -0.01722 66 Ru -0.00913 -0.02273 -0.00149 67 O 0.04147 -0.02378 0.04699 68 Ni 0.00862 0.03446 0.00545 69 Ni 0.00588 -0.03865 0.01987 70 O 0.00170 0.00065 -0.02495 71 Ni -0.04176 0.00628 0.04251 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194880 -0.007988 20.154045 ( 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 0.059302 -0.014527 23.384480 ( 0.0000, 0.0000, 0.0000) 9 O 3.202476 -0.010954 22.730795 ( 0.0000, 0.0000, 0.0000) 10 O 1.233265 1.541201 21.422306 ( 0.0000, 0.0000, 0.0000) 11 O 5.150084 1.536168 21.427553 ( 0.0000, 0.0000, 0.0000) 12 O 0.066335 -0.010829 25.867912 ( 0.0000, 0.0000, 0.0000) 13 O 4.484524 1.486980 24.759530 ( 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 3.193591 3.091375 20.162232 ( 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 -0.001843 3.103443 23.381068 ( 0.0000, 0.0000, 0.0000) 23 O 3.169702 3.091151 22.596441 ( 0.0000, 0.0000, 0.0000) 24 O 1.230679 4.653145 21.406355 ( 0.0000, 0.0000, 0.0000) 25 O 5.138022 4.651591 21.414538 ( 0.0000, 0.0000, 0.0000) 26 O 0.081739 3.065296 25.805979 ( 0.0000, 0.0000, 0.0000) 27 O 4.154056 4.656682 24.864886 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193237 6.218260 20.162134 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001014 6.195414 23.379954 ( 0.0000, 0.0000, 0.0000) 37 O 3.168174 6.215369 22.600358 ( 0.0000, 0.0000, 0.0000) 38 O 1.233241 7.761041 21.422448 ( 0.0000, 0.0000, 0.0000) 39 O 5.150652 7.766840 21.427399 ( 0.0000, 0.0000, 0.0000) 40 O 0.090580 6.233647 25.802838 ( 0.0000, 0.0000, 0.0000) 41 O 4.487146 7.827626 24.766934 ( 0.0000, 0.0000, 0.0000) 42 O 2.055429 7.771841 24.758374 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000423 -0.010220 21.439288 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190138 1.502987 21.454704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260116 -0.005798 25.062714 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064656 1.568809 24.755960 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.011867 3.099191 21.451751 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183696 4.653907 21.404634 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012109 6.206705 21.451896 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.189782 7.801406 21.455463 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.066288 7.732717 24.757119 ( 0.0000, 0.0000, 0.0000) 67 O 3.192822 0.003235 26.744696 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.271210 6.260401 24.492908 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.268490 3.052997 24.489050 ( 0.0000, 0.0000, 2.8000) 70 O 2.053062 1.534652 24.750705 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.259198 4.649582 24.642537 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:46:16 -3.33 +inf -508.063309 3 1 +2.8973 iter: 2 23:47:20 -2.13 -2.41 -533.543177 3 1 +4.7343 iter: 3 23:48:23 -2.13 -1.44 -507.596885 4 1 +2.5574 iter: 4 23:49:26 -2.77 -2.62 -507.797296 3 1 +2.8425 iter: 5 23:50:30 -3.18 -3.08 -507.828313 3 1 +2.8382 iter: 6 23:51:33 -3.57 -3.23 -507.831576 3 1 +2.8895 iter: 7 23:52:36 -4.01 -3.76 -507.833236 3 1 +2.8965 iter: 8 23:53:39 -4.57 -3.89 -507.839120 2 1 +2.9098 iter: 9 23:54:43 -5.11 -3.44 -507.835378 2 1 +2.9060 iter: 10 23:55:47 -5.41 -3.89 -507.834799 2 1 +2.9084 iter: 11 23:56:50 -5.74 -4.11 -507.834706 2 1 +2.9085 iter: 12 23:57:53 -5.99 -4.17 -507.835531 2 1 +2.9196 iter: 13 23:58:56 -6.19 -4.08 -507.834797 3 1 +2.9129 iter: 14 23:59:59 -6.42 -4.44 -507.834615 2 1 +2.9146 iter: 15 00:01:03 -6.84 -4.14 -507.834942 2 1 +2.9149 iter: 16 00:02:06 -7.23 -4.54 -507.835035 2 1 +2.9161 iter: 17 00:03:09 -7.49 -4.61 -507.834941 2 1 +2.9164 Converged after 17 iterations. Dipole moment: (-70.850098, -44.343806, -0.269177) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.908742) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002232) 1 O ( 0.000000, 0.000000, 0.026890) 2 O ( 0.000000, 0.000000, -0.009625) 3 O ( 0.000000, 0.000000, -0.009441) 4 O ( 0.000000, 0.000000, -0.022763) 5 O ( 0.000000, 0.000000, -0.002493) 6 O ( 0.000000, 0.000000, -0.000426) 7 O ( 0.000000, 0.000000, -0.000462) 8 O ( 0.000000, 0.000000, -0.001534) 9 O ( 0.000000, 0.000000, 0.004341) 10 O ( 0.000000, 0.000000, 0.006276) 11 O ( 0.000000, 0.000000, -0.000693) 12 O ( 0.000000, 0.000000, -0.133447) 13 O ( 0.000000, 0.000000, 0.076117) 14 O ( 0.000000, 0.000000, 0.000704) 15 O ( 0.000000, 0.000000, 0.025827) 16 O ( 0.000000, 0.000000, -0.008834) 17 O ( 0.000000, 0.000000, -0.008576) 18 O ( 0.000000, 0.000000, -0.006286) 19 O ( 0.000000, 0.000000, 0.001533) 20 O ( 0.000000, 0.000000, -0.001172) 21 O ( 0.000000, 0.000000, -0.000899) 22 O ( 0.000000, 0.000000, 0.022110) 23 O ( 0.000000, 0.000000, 0.045505) 24 O ( 0.000000, 0.000000, -0.005253) 25 O ( 0.000000, 0.000000, -0.007846) 26 O ( 0.000000, 0.000000, -0.208512) 27 O ( 0.000000, 0.000000, 0.195822) 28 O ( 0.000000, 0.000000, 0.000796) 29 O ( 0.000000, 0.000000, 0.025894) 30 O ( 0.000000, 0.000000, -0.009647) 31 O ( 0.000000, 0.000000, -0.009460) 32 O ( 0.000000, 0.000000, -0.006494) 33 O ( 0.000000, 0.000000, 0.001494) 34 O ( 0.000000, 0.000000, -0.000485) 35 O ( 0.000000, 0.000000, -0.000530) 36 O ( 0.000000, 0.000000, 0.021497) 37 O ( 0.000000, 0.000000, 0.045748) 38 O ( 0.000000, 0.000000, 0.006196) 39 O ( 0.000000, 0.000000, -0.000742) 40 O ( 0.000000, 0.000000, -0.205816) 41 O ( 0.000000, 0.000000, 0.075739) 42 O ( 0.000000, 0.000000, 0.023980) 43 O ( 0.000000, 0.000000, 0.139004) 44 O ( 0.000000, 0.000000, 0.137303) 45 O ( 0.000000, 0.000000, 0.137345) 46 Ru ( 0.000000, 0.000000, -0.146504) 47 Ru ( 0.000000, 0.000000, 0.570072) 48 Ru ( 0.000000, 0.000000, -0.056986) 49 Ru ( 0.000000, 0.000000, 0.009942) 50 Ru ( 0.000000, 0.000000, 0.257648) 51 Ru ( 0.000000, 0.000000, -0.101338) 52 Ru ( 0.000000, 0.000000, -0.026253) 53 Ru ( 0.000000, 0.000000, -0.915934) 54 Ru ( 0.000000, 0.000000, -0.133008) 55 Ru ( 0.000000, 0.000000, 0.567366) 56 Ru ( 0.000000, 0.000000, -0.072727) 57 Ru ( 0.000000, 0.000000, 0.040602) 58 Ru ( 0.000000, 0.000000, -0.046257) 59 Ru ( 0.000000, 0.000000, -0.075052) 60 Ru ( 0.000000, 0.000000, -0.133593) 61 Ru ( 0.000000, 0.000000, 0.571010) 62 Ru ( 0.000000, 0.000000, -0.072640) 63 Ru ( 0.000000, 0.000000, 0.010777) 64 Ru ( 0.000000, 0.000000, -0.051827) 65 Ru ( 0.000000, 0.000000, -0.096301) 66 Ru ( 0.000000, 0.000000, -0.904933) 67 O ( 0.000000, 0.000000, -0.084579) 68 Ni ( 0.000000, 0.000000, 1.167080) 69 Ni ( 0.000000, 0.000000, 1.173232) 70 O ( 0.000000, 0.000000, 0.024681) 71 Ni ( 0.000000, 0.000000, 0.956991) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +395.645342 Potential: -543.433391 External: +0.000000 XC: -382.551245 Entropy (-ST): -1.623938 Local: +23.316322 -------------------------- Free energy: -508.646910 Extrapolated: -507.834941 Dipole-layer corrected work functions: 5.649247, 6.465908 eV Spin contamination: 4.201305 electrons Fermi level: -6.05758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.23966 0.28689 -6.07521 0.18132 0 335 -6.15999 0.24526 -5.99910 0.11928 0 336 -6.08641 0.19053 -5.98505 0.10875 0 337 -6.04680 0.15769 -5.94575 0.08211 1 334 -6.20237 0.26989 -6.06361 0.17169 1 335 -6.17674 0.25568 -5.99074 0.11295 1 336 -6.10857 0.20826 -5.94150 0.07951 1 337 -6.07514 0.18126 -5.92070 0.06761 No gap Forces in eV/Ang: 0 O -0.00609 -0.00512 -0.32659 1 O 0.00355 0.00375 0.42511 2 O -0.47419 -0.00163 -0.66854 3 O 0.47582 -0.00281 -0.66949 4 O 0.00843 0.00298 -0.01730 5 O -0.03255 -0.03357 0.45154 6 O -0.01717 0.00580 -0.06293 7 O 0.01882 0.00545 -0.07496 8 O 0.00232 -0.00312 0.00503 9 O 0.02053 0.01034 0.00895 10 O 0.00401 -0.00317 0.00288 11 O 0.01184 0.00330 -0.00410 12 O 0.03743 0.00934 -0.06350 13 O -0.00327 -0.01178 0.00179 14 O 0.00390 -0.00810 -0.34497 15 O -0.00255 0.01017 0.39245 16 O -0.47075 -0.00005 -0.66971 17 O 0.47064 0.00001 -0.66836 18 O 0.00408 0.00104 0.00662 19 O -0.02529 -0.11287 0.51324 20 O -0.05462 -0.00612 -0.04096 21 O 0.05212 -0.00656 -0.05079 22 O 0.01334 -0.00362 0.00358 23 O -0.00545 -0.00407 -0.00084 24 O -0.00276 -0.00258 0.00238 25 O 0.01085 -0.00399 0.02077 26 O 0.01132 0.04148 0.03973 27 O -0.06395 0.00883 0.02233 28 O 0.00414 -0.00191 -0.34404 29 O -0.00249 -0.00545 0.39406 30 O -0.47429 0.00122 -0.66859 31 O 0.47595 0.00237 -0.66951 32 O 0.00550 0.00334 -0.00014 33 O -0.02728 0.04681 0.51055 34 O -0.01688 -0.01834 -0.06209 35 O 0.01884 -0.01800 -0.07426 36 O 0.00872 0.01439 0.01261 37 O 0.00143 0.01337 -0.00536 38 O 0.00349 0.00273 -0.00517 39 O 0.00889 -0.00216 -0.00884 40 O -0.00536 -0.00696 0.04239 41 O -0.00820 0.00437 -0.00620 42 O -0.02248 0.01547 0.01442 43 O 0.00162 0.00119 1.52989 44 O 0.00104 -0.00143 1.51271 45 O 0.00094 0.00471 1.51283 46 Ru -0.00203 0.00014 1.64825 47 Ru -0.00531 0.02132 -2.46156 48 Ru -0.01655 -0.01785 0.15248 49 Ru 0.01581 0.07091 -0.28151 50 Ru 0.00348 -0.00295 -0.01035 51 Ru 0.00298 0.03283 -0.01506 52 Ru 0.00833 0.00338 0.04604 53 Ru 0.01234 0.01394 -0.01821 54 Ru 0.00062 -0.00089 1.66618 55 Ru -0.00053 -0.00105 -2.43458 56 Ru 0.01226 -0.06814 0.28192 57 Ru -0.01141 0.00710 -0.32521 58 Ru 0.00476 -0.00738 0.00480 59 Ru 0.00844 -0.00016 -0.00534 60 Ru 0.00066 0.00028 1.66633 61 Ru -0.00506 -0.02191 -2.46320 62 Ru 0.01210 0.03784 0.27912 63 Ru 0.01565 -0.05496 -0.28194 64 Ru 0.00680 0.00135 -0.00138 65 Ru 0.00593 -0.01710 -0.01853 66 Ru 0.00896 0.00417 -0.01146 67 O 0.04608 -0.01961 0.05118 68 Ni 0.00737 0.03098 -0.00429 69 Ni 0.00804 -0.03556 0.00560 70 O -0.00948 -0.00243 -0.00895 71 Ni -0.03793 0.01047 0.03484 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197036 -0.006933 20.153392 ( 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 0.060302 -0.015985 23.382926 ( 0.0000, 0.0000, 0.0000) 9 O 3.206500 -0.010651 22.725253 ( 0.0000, 0.0000, 0.0000) 10 O 1.235154 1.540670 21.421933 ( 0.0000, 0.0000, 0.0000) 11 O 5.150285 1.535662 21.426367 ( 0.0000, 0.0000, 0.0000) 12 O 0.069828 -0.009759 25.867986 ( 0.0000, 0.0000, 0.0000) 13 O 4.485566 1.485741 24.761142 ( 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 3.194953 3.093300 20.162367 ( 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 0.000698 3.099741 23.383176 ( 0.0000, 0.0000, 0.0000) 23 O 3.168742 3.091240 22.599164 ( 0.0000, 0.0000, 0.0000) 24 O 1.230326 4.652505 21.406419 ( 0.0000, 0.0000, 0.0000) 25 O 5.140352 4.650614 21.417242 ( 0.0000, 0.0000, 0.0000) 26 O 0.086061 3.058659 25.810155 ( 0.0000, 0.0000, 0.0000) 27 O 4.147373 4.656626 24.868267 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194577 6.217757 20.162267 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.001340 6.199528 23.380557 ( 0.0000, 0.0000, 0.0000) 37 O 3.168039 6.216268 22.600354 ( 0.0000, 0.0000, 0.0000) 38 O 1.234408 7.761029 21.421745 ( 0.0000, 0.0000, 0.0000) 39 O 5.151145 7.766554 21.426247 ( 0.0000, 0.0000, 0.0000) 40 O 0.093309 6.242323 25.807629 ( 0.0000, 0.0000, 0.0000) 41 O 4.487379 7.827629 24.767365 ( 0.0000, 0.0000, 0.0000) 42 O 2.056791 7.777590 24.763055 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000326 -0.010501 21.438402 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191550 1.503636 21.453405 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262280 -0.005786 25.073156 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064210 1.567931 24.758741 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.010638 3.096934 21.454810 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184539 4.653822 21.406806 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.011141 6.207589 21.453093 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.190882 7.801827 21.453694 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065338 7.733788 24.758424 ( 0.0000, 0.0000, 0.0000) 67 O 3.201033 -0.001096 26.756054 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.270054 6.265934 24.495635 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.267412 3.048081 24.494662 ( 0.0000, 0.0000, 2.8000) 70 O 2.056346 1.529642 24.749390 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.272260 4.649693 24.651113 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:05:26 -2.44 +inf -507.973288 3 1 +2.8825 iter: 2 00:06:29 -2.40 -2.55 -520.362448 3 1 +2.9581 iter: 3 00:07:33 -2.43 -1.55 -507.671439 3 1 +3.3141 iter: 4 00:08:36 -2.96 -2.75 -507.810436 3 1 +3.0535 iter: 5 00:09:39 -3.37 -3.15 -507.831683 3 1 +3.0285 iter: 6 00:10:42 -3.84 -3.42 -507.836326 3 1 +2.9931 iter: 7 00:11:45 -4.37 -3.17 -507.836328 2 1 +2.9975 iter: 8 00:12:49 -4.67 -3.30 -507.835556 2 1 +2.9940 iter: 9 00:13:52 -5.06 -3.59 -507.835988 2 1 +2.9985 iter: 10 00:14:55 -5.23 -3.76 -507.837514 2 1 +2.9971 iter: 11 00:15:58 -5.49 -3.56 -507.836676 2 1 +3.0072 iter: 12 00:17:01 -5.61 -3.86 -507.835434 3 1 +2.9921 iter: 13 00:18:04 -5.55 -3.79 -507.837728 3 1 +3.0053 iter: 14 00:19:07 -5.89 -3.73 -507.836343 2 1 +3.0069 iter: 15 00:20:10 -6.33 -4.22 -507.836323 2 1 +3.0086 iter: 16 00:21:13 -6.85 -4.34 -507.836464 2 1 +3.0099 iter: 17 00:22:17 -6.97 -4.34 -507.836476 2 1 +3.0148 iter: 18 00:23:20 -7.20 -4.26 -507.836487 2 1 +3.0140 iter: 19 00:24:23 -7.05 -4.40 -507.837027 2 1 +3.0172 iter: 20 00:25:26 -6.94 -4.27 -507.836646 2 1 +3.0192 iter: 21 00:26:29 -6.77 -4.48 -507.836873 2 1 +3.0236 iter: 22 00:27:32 -6.87 -4.50 -507.837087 2 1 +3.0256 iter: 23 00:28:35 -7.38 -4.87 -507.837117 2 1 +3.0267 iter: 24 00:29:39 -7.75 -4.89 -507.837114 2 1 +3.0265 Converged after 24 iterations. Dipole moment: (-71.362330, -44.050730, -0.265008) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.016267) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002192) 1 O ( 0.000000, 0.000000, 0.026827) 2 O ( 0.000000, 0.000000, -0.009679) 3 O ( 0.000000, 0.000000, -0.009512) 4 O ( 0.000000, 0.000000, -0.022306) 5 O ( 0.000000, 0.000000, -0.002508) 6 O ( 0.000000, 0.000000, -0.000454) 7 O ( 0.000000, 0.000000, -0.000438) 8 O ( 0.000000, 0.000000, -0.001741) 9 O ( 0.000000, 0.000000, 0.004411) 10 O ( 0.000000, 0.000000, 0.006345) 11 O ( 0.000000, 0.000000, -0.000867) 12 O ( 0.000000, 0.000000, -0.131251) 13 O ( 0.000000, 0.000000, 0.076299) 14 O ( 0.000000, 0.000000, 0.000799) 15 O ( 0.000000, 0.000000, 0.025784) 16 O ( 0.000000, 0.000000, -0.008901) 17 O ( 0.000000, 0.000000, -0.008624) 18 O ( 0.000000, 0.000000, -0.006369) 19 O ( 0.000000, 0.000000, 0.001769) 20 O ( 0.000000, 0.000000, -0.001169) 21 O ( 0.000000, 0.000000, -0.000896) 22 O ( 0.000000, 0.000000, 0.026666) 23 O ( 0.000000, 0.000000, 0.046012) 24 O ( 0.000000, 0.000000, -0.005021) 25 O ( 0.000000, 0.000000, -0.007446) 26 O ( 0.000000, 0.000000, -0.207622) 27 O ( 0.000000, 0.000000, 0.196688) 28 O ( 0.000000, 0.000000, 0.000888) 29 O ( 0.000000, 0.000000, 0.025854) 30 O ( 0.000000, 0.000000, -0.009700) 31 O ( 0.000000, 0.000000, -0.009530) 32 O ( 0.000000, 0.000000, -0.006452) 33 O ( 0.000000, 0.000000, 0.001690) 34 O ( 0.000000, 0.000000, -0.000503) 35 O ( 0.000000, 0.000000, -0.000498) 36 O ( 0.000000, 0.000000, 0.025832) 37 O ( 0.000000, 0.000000, 0.046012) 38 O ( 0.000000, 0.000000, 0.006254) 39 O ( 0.000000, 0.000000, -0.000905) 40 O ( 0.000000, 0.000000, -0.205342) 41 O ( 0.000000, 0.000000, 0.076058) 42 O ( 0.000000, 0.000000, 0.025473) 43 O ( 0.000000, 0.000000, 0.139938) 44 O ( 0.000000, 0.000000, 0.138447) 45 O ( 0.000000, 0.000000, 0.138463) 46 Ru ( 0.000000, 0.000000, -0.146296) 47 Ru ( 0.000000, 0.000000, 0.572751) 48 Ru ( 0.000000, 0.000000, -0.057618) 49 Ru ( 0.000000, 0.000000, 0.009920) 50 Ru ( 0.000000, 0.000000, 0.257526) 51 Ru ( 0.000000, 0.000000, -0.099475) 52 Ru ( 0.000000, 0.000000, -0.030125) 53 Ru ( 0.000000, 0.000000, -0.916926) 54 Ru ( 0.000000, 0.000000, -0.133426) 55 Ru ( 0.000000, 0.000000, 0.569922) 56 Ru ( 0.000000, 0.000000, -0.073132) 57 Ru ( 0.000000, 0.000000, 0.041593) 58 Ru ( 0.000000, 0.000000, -0.038984) 59 Ru ( 0.000000, 0.000000, -0.077286) 60 Ru ( 0.000000, 0.000000, -0.133980) 61 Ru ( 0.000000, 0.000000, 0.573578) 62 Ru ( 0.000000, 0.000000, -0.073030) 63 Ru ( 0.000000, 0.000000, 0.010750) 64 Ru ( 0.000000, 0.000000, -0.045460) 65 Ru ( 0.000000, 0.000000, -0.095232) 66 Ru ( 0.000000, 0.000000, -0.903510) 67 O ( 0.000000, 0.000000, -0.086066) 68 Ni ( 0.000000, 0.000000, 1.172925) 69 Ni ( 0.000000, 0.000000, 1.178019) 70 O ( 0.000000, 0.000000, 0.026173) 71 Ni ( 0.000000, 0.000000, 1.008882) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +396.380095 Potential: -544.051087 External: +0.000000 XC: -382.677250 Entropy (-ST): -1.624292 Local: +23.323274 -------------------------- Free energy: -508.649260 Extrapolated: -507.837114 Dipole-layer corrected work functions: 5.649871, 6.453884 eV Spin contamination: 4.188358 electrons Fermi level: -6.05188 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.23472 0.28719 -6.06515 0.17771 0 335 -6.15647 0.24666 -5.99362 0.11945 0 336 -6.08378 0.19303 -5.97895 0.10845 0 337 -6.04271 0.15903 -5.93774 0.08069 1 334 -6.19758 0.27036 -6.05707 0.17100 1 335 -6.17130 0.25583 -5.98294 0.11139 1 336 -6.11390 0.21676 -5.93479 0.07890 1 337 -6.07088 0.18246 -5.91424 0.06719 No gap Forces in eV/Ang: 0 O -0.00614 -0.00552 -0.32739 1 O 0.00218 0.00331 0.42644 2 O -0.47308 -0.00171 -0.67143 3 O 0.47448 -0.00269 -0.67266 4 O -0.01022 -0.00558 -0.01446 5 O -0.03250 -0.03426 0.44677 6 O -0.01594 0.00717 -0.06381 7 O 0.01892 0.00686 -0.07316 8 O -0.01089 0.00709 0.01027 9 O 0.00552 0.00763 0.02964 10 O -0.00267 -0.00162 0.00326 11 O 0.02126 0.00873 0.00749 12 O 0.00846 -0.00416 -0.03576 13 O -0.01213 0.00008 0.01552 14 O 0.00386 -0.00949 -0.34607 15 O -0.00317 0.00930 0.39473 16 O -0.46897 -0.00007 -0.67272 17 O 0.46910 0.00001 -0.67142 18 O -0.00743 -0.00059 0.00469 19 O -0.02574 -0.10866 0.52423 20 O -0.05196 -0.00557 -0.04412 21 O 0.05024 -0.00618 -0.05192 22 O 0.00059 -0.00005 -0.02774 23 O 0.00450 -0.00949 -0.00741 24 O 0.00849 0.00325 0.01781 25 O 0.00314 0.00292 0.02909 26 O -0.00546 0.06191 0.05704 27 O -0.06275 0.03328 0.03079 28 O 0.00415 -0.00127 -0.34569 29 O -0.00306 -0.00449 0.39582 30 O -0.47318 0.00123 -0.67145 31 O 0.47463 0.00219 -0.67266 32 O -0.00357 -0.00633 -0.00656 33 O -0.02867 0.03750 0.51506 34 O -0.01605 -0.01865 -0.06270 35 O 0.01940 -0.01827 -0.07198 36 O -0.00780 0.01176 0.01138 37 O 0.00220 0.02127 0.01454 38 O 0.00249 0.00721 -0.01125 39 O 0.01234 0.00032 -0.00560 40 O -0.02643 -0.01785 0.02758 41 O -0.01491 0.01094 0.00378 42 O -0.01691 -0.01161 -0.01491 43 O 0.00156 0.00111 1.52781 44 O 0.00090 -0.00130 1.51064 45 O 0.00084 0.00404 1.51070 46 Ru -0.00182 0.00010 1.64137 47 Ru -0.00460 0.01999 -2.46064 48 Ru -0.01057 -0.01463 0.14570 49 Ru 0.01255 0.07839 -0.27723 50 Ru 0.00703 -0.00575 0.00592 51 Ru 0.00164 0.03756 0.01020 52 Ru -0.02656 -0.00569 0.06924 53 Ru 0.04949 -0.00174 -0.04040 54 Ru 0.00052 -0.00131 1.65917 55 Ru -0.00043 -0.00081 -2.43393 56 Ru 0.01571 -0.06020 0.28828 57 Ru -0.01141 0.00365 -0.31180 58 Ru 0.01061 0.00402 -0.02389 59 Ru 0.00548 0.00633 -0.02114 60 Ru 0.00055 0.00076 1.65926 61 Ru -0.00445 -0.02077 -2.46189 62 Ru 0.01548 0.03251 0.28595 63 Ru 0.01276 -0.05733 -0.27998 64 Ru 0.01387 0.00312 -0.00661 65 Ru 0.01077 -0.01560 0.00447 66 Ru 0.04979 0.03523 -0.01525 67 O 0.02134 0.00193 -0.04205 68 Ni -0.00340 0.00465 -0.02593 69 Ni 0.00588 -0.00714 -0.03243 70 O -0.02786 0.00627 0.03354 71 Ni -0.01674 0.01904 0.02922 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197266 -0.006787 20.153252 ( 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 0.060294 -0.016107 23.382743 ( 0.0000, 0.0000, 0.0000) 9 O 3.207239 -0.010569 22.724859 ( 0.0000, 0.0000, 0.0000) 10 O 1.235417 1.540566 21.422153 ( 0.0000, 0.0000, 0.0000) 11 O 5.150632 1.535695 21.426466 ( 0.0000, 0.0000, 0.0000) 12 O 0.071358 -0.009458 25.865476 ( 0.0000, 0.0000, 0.0000) 13 O 4.485730 1.485860 24.761396 ( 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 3.195104 3.093504 20.162384 ( 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 0.000978 3.099488 23.383007 ( 0.0000, 0.0000, 0.0000) 23 O 3.168526 3.091284 22.599560 ( 0.0000, 0.0000, 0.0000) 24 O 1.230446 4.652447 21.406550 ( 0.0000, 0.0000, 0.0000) 25 O 5.140706 4.650495 21.417932 ( 0.0000, 0.0000, 0.0000) 26 O 0.086216 3.059485 25.811648 ( 0.0000, 0.0000, 0.0000) 27 O 4.144769 4.657152 24.868543 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194771 6.217624 20.162124 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.001457 6.200189 23.380663 ( 0.0000, 0.0000, 0.0000) 37 O 3.167922 6.216535 22.600486 ( 0.0000, 0.0000, 0.0000) 38 O 1.234620 7.761118 21.421686 ( 0.0000, 0.0000, 0.0000) 39 O 5.151396 7.766508 21.426078 ( 0.0000, 0.0000, 0.0000) 40 O 0.092814 6.242537 25.808791 ( 0.0000, 0.0000, 0.0000) 41 O 4.487281 7.827526 24.767232 ( 0.0000, 0.0000, 0.0000) 42 O 2.056660 7.777731 24.763452 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000551 -0.010627 21.438583 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191845 1.504185 21.453466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262385 -0.005835 25.074680 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064702 1.568870 24.758454 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.010245 3.096647 21.454851 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184773 4.653877 21.406795 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.010767 6.207765 21.453069 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.191226 7.801750 21.453525 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.065722 7.733594 24.758171 ( 0.0000, 0.0000, 0.0000) 67 O 3.202074 -0.001582 26.756053 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.269226 6.266565 24.495462 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.266815 3.047604 24.494994 ( 0.0000, 0.0000, 2.8000) 70 O 2.056420 1.529649 24.749195 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.273982 4.650100 24.652433 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:31:56 -3.98 +inf -507.845102 3 1 +3.0954 iter: 2 00:32:59 -4.26 -3.32 -507.852890 3 1 +2.9704 iter: 3 00:34:02 -4.26 -2.96 -507.899705 3 1 +2.9973 iter: 4 00:35:06 -4.40 -2.74 -507.835550 3 1 +3.0246 iter: 5 00:36:09 -5.11 -3.93 -507.836821 2 1 +3.0380 iter: 6 00:37:13 -5.58 -3.97 -507.837579 2 1 +3.0444 iter: 7 00:38:16 -6.08 -4.17 -507.837861 2 1 +3.0436 iter: 8 00:39:20 -6.76 -4.38 -507.837883 2 1 +3.0446 iter: 9 00:40:23 -6.51 -4.47 -507.837692 2 1 +3.0474 iter: 10 00:41:26 -6.72 -4.21 -507.837914 2 1 +3.0484 iter: 11 00:42:29 -7.04 -4.61 -507.837959 2 1 +3.0497 iter: 12 00:43:32 -7.53 -4.67 -507.837855 2 1 +3.0489 Converged after 12 iterations. Dipole moment: (-71.477008, -44.030667, -0.263342) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.043633) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002200) 1 O ( 0.000000, 0.000000, 0.026857) 2 O ( 0.000000, 0.000000, -0.009722) 3 O ( 0.000000, 0.000000, -0.009559) 4 O ( 0.000000, 0.000000, -0.022298) 5 O ( 0.000000, 0.000000, -0.002526) 6 O ( 0.000000, 0.000000, -0.000457) 7 O ( 0.000000, 0.000000, -0.000432) 8 O ( 0.000000, 0.000000, -0.001591) 9 O ( 0.000000, 0.000000, 0.004559) 10 O ( 0.000000, 0.000000, 0.006408) 11 O ( 0.000000, 0.000000, -0.000868) 12 O ( 0.000000, 0.000000, -0.130917) 13 O ( 0.000000, 0.000000, 0.076428) 14 O ( 0.000000, 0.000000, 0.000799) 15 O ( 0.000000, 0.000000, 0.025819) 16 O ( 0.000000, 0.000000, -0.008952) 17 O ( 0.000000, 0.000000, -0.008669) 18 O ( 0.000000, 0.000000, -0.006432) 19 O ( 0.000000, 0.000000, 0.001762) 20 O ( 0.000000, 0.000000, -0.001164) 21 O ( 0.000000, 0.000000, -0.000898) 22 O ( 0.000000, 0.000000, 0.027863) 23 O ( 0.000000, 0.000000, 0.046033) 24 O ( 0.000000, 0.000000, -0.004963) 25 O ( 0.000000, 0.000000, -0.007305) 26 O ( 0.000000, 0.000000, -0.207891) 27 O ( 0.000000, 0.000000, 0.197249) 28 O ( 0.000000, 0.000000, 0.000889) 29 O ( 0.000000, 0.000000, 0.025890) 30 O ( 0.000000, 0.000000, -0.009740) 31 O ( 0.000000, 0.000000, -0.009576) 32 O ( 0.000000, 0.000000, -0.006501) 33 O ( 0.000000, 0.000000, 0.001676) 34 O ( 0.000000, 0.000000, -0.000505) 35 O ( 0.000000, 0.000000, -0.000490) 36 O ( 0.000000, 0.000000, 0.027017) 37 O ( 0.000000, 0.000000, 0.046008) 38 O ( 0.000000, 0.000000, 0.006312) 39 O ( 0.000000, 0.000000, -0.000906) 40 O ( 0.000000, 0.000000, -0.205516) 41 O ( 0.000000, 0.000000, 0.076248) 42 O ( 0.000000, 0.000000, 0.025725) 43 O ( 0.000000, 0.000000, 0.140209) 44 O ( 0.000000, 0.000000, 0.138747) 45 O ( 0.000000, 0.000000, 0.138759) 46 Ru ( 0.000000, 0.000000, -0.146309) 47 Ru ( 0.000000, 0.000000, 0.573712) 48 Ru ( 0.000000, 0.000000, -0.057907) 49 Ru ( 0.000000, 0.000000, 0.009665) 50 Ru ( 0.000000, 0.000000, 0.258337) 51 Ru ( 0.000000, 0.000000, -0.099157) 52 Ru ( 0.000000, 0.000000, -0.031041) 53 Ru ( 0.000000, 0.000000, -0.919865) 54 Ru ( 0.000000, 0.000000, -0.133849) 55 Ru ( 0.000000, 0.000000, 0.570790) 56 Ru ( 0.000000, 0.000000, -0.073340) 57 Ru ( 0.000000, 0.000000, 0.041839) 58 Ru ( 0.000000, 0.000000, -0.036046) 59 Ru ( 0.000000, 0.000000, -0.078370) 60 Ru ( 0.000000, 0.000000, -0.134365) 61 Ru ( 0.000000, 0.000000, 0.574517) 62 Ru ( 0.000000, 0.000000, -0.073207) 63 Ru ( 0.000000, 0.000000, 0.010557) 64 Ru ( 0.000000, 0.000000, -0.043120) 65 Ru ( 0.000000, 0.000000, -0.095189) 66 Ru ( 0.000000, 0.000000, -0.905333) 67 O ( 0.000000, 0.000000, -0.086587) 68 Ni ( 0.000000, 0.000000, 1.175236) 69 Ni ( 0.000000, 0.000000, 1.180108) 70 O ( 0.000000, 0.000000, 0.026372) 71 Ni ( 0.000000, 0.000000, 1.025028) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +396.620978 Potential: -544.248007 External: +0.000000 XC: -382.722717 Entropy (-ST): -1.624241 Local: +23.324011 -------------------------- Free energy: -508.649976 Extrapolated: -507.837855 Dipole-layer corrected work functions: 5.650470, 6.449427 eV Spin contamination: 4.190321 electrons Fermi level: -6.04995 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.23280 0.28720 -6.06271 0.17729 0 335 -6.15497 0.24694 -5.99134 0.11918 0 336 -6.08218 0.19330 -5.97692 0.10838 0 337 -6.04093 0.15916 -5.93529 0.08037 1 334 -6.19586 0.27047 -6.05456 0.17051 1 335 -6.16998 0.25619 -5.98053 0.11103 1 336 -6.11456 0.21871 -5.93231 0.07857 1 337 -6.06876 0.18230 -5.91172 0.06688 No gap Forces in eV/Ang: 0 O -0.00591 -0.00573 -0.32812 1 O 0.00216 0.00328 0.42596 2 O -0.47430 -0.00161 -0.67148 3 O 0.47559 -0.00257 -0.67274 4 O -0.01305 -0.00511 -0.01345 5 O -0.03011 -0.03399 0.44698 6 O -0.01615 0.00768 -0.06505 7 O 0.01903 0.00716 -0.07266 8 O -0.01039 0.00777 0.00747 9 O 0.00220 0.00586 0.02103 10 O -0.00190 -0.00098 -0.00188 11 O 0.01936 0.01216 0.00501 12 O 0.00019 -0.00278 -0.01851 13 O -0.01121 -0.00077 0.02014 14 O 0.00404 -0.00935 -0.34754 15 O -0.00319 0.00926 0.39467 16 O -0.46999 -0.00009 -0.67273 17 O 0.47018 -0.00001 -0.67147 18 O -0.00738 -0.00111 0.00633 19 O -0.02463 -0.10775 0.52444 20 O -0.05157 -0.00561 -0.04524 21 O 0.04983 -0.00616 -0.05225 22 O -0.00574 0.00779 -0.01495 23 O 0.01090 -0.00399 -0.01585 24 O 0.00935 0.00559 0.01878 25 O 0.00366 0.00325 0.03231 26 O -0.00811 0.04367 0.03102 27 O -0.04219 0.02644 0.02845 28 O 0.00430 -0.00146 -0.34683 29 O -0.00310 -0.00452 0.39543 30 O -0.47441 0.00114 -0.67151 31 O 0.47575 0.00208 -0.67277 32 O -0.00368 -0.00403 -0.00331 33 O -0.02762 0.03504 0.51532 34 O -0.01629 -0.01883 -0.06413 35 O 0.01957 -0.01830 -0.07159 36 O -0.01050 0.00514 0.01612 37 O 0.00550 0.01827 0.00384 38 O 0.00641 0.00631 -0.01590 39 O 0.01102 -0.00201 -0.00761 40 O -0.03318 -0.00695 0.01397 41 O -0.01352 0.01670 0.00666 42 O -0.00876 -0.00956 -0.01468 43 O 0.00159 0.00118 1.52759 44 O 0.00090 -0.00123 1.51050 45 O 0.00083 0.00384 1.51055 46 Ru -0.00178 0.00011 1.64255 47 Ru -0.00444 0.01986 -2.46270 48 Ru -0.01158 -0.01406 0.14490 49 Ru 0.01258 0.07747 -0.27832 50 Ru 0.00778 -0.00055 -0.00240 51 Ru 0.00279 0.02569 0.00433 52 Ru -0.01784 -0.00219 -0.01023 53 Ru 0.03822 0.01047 -0.03374 54 Ru 0.00047 -0.00135 1.66045 55 Ru -0.00042 -0.00074 -2.43594 56 Ru 0.01555 -0.06000 0.28671 57 Ru -0.01106 0.00375 -0.31215 58 Ru 0.00625 0.01266 -0.02735 59 Ru 0.00740 0.00800 -0.01421 60 Ru 0.00049 0.00079 1.66051 61 Ru -0.00430 -0.02067 -2.46390 62 Ru 0.01528 0.03219 0.28316 63 Ru 0.01279 -0.05637 -0.28170 64 Ru 0.01053 -0.00511 -0.00583 65 Ru 0.00877 -0.01160 0.00175 66 Ru 0.03849 0.02450 -0.01428 67 O 0.01893 0.00585 0.02297 68 Ni -0.00205 0.00562 -0.02701 69 Ni 0.01088 -0.00386 -0.03446 70 O -0.01944 0.00254 0.04120 71 Ni -0.02404 0.01648 0.02461 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Oi O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197392 -0.006654 20.152636 ( 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 0.060036 -0.016142 23.382471 ( 0.0000, 0.0000, 0.0000) 9 O 3.208395 -0.010227 22.724928 ( 0.0000, 0.0000, 0.0000) 10 O 1.235761 1.540327 21.422512 ( 0.0000, 0.0000, 0.0000) 11 O 5.151550 1.536030 21.426600 ( 0.0000, 0.0000, 0.0000) 12 O 0.073990 -0.008871 25.860180 ( 0.0000, 0.0000, 0.0000) 13 O 4.485690 1.485932 24.762068 ( 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 3.195190 3.093677 20.162529 ( 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 0.001302 3.099683 23.382573 ( 0.0000, 0.0000, 0.0000) 23 O 3.168360 3.091301 22.599465 ( 0.0000, 0.0000, 0.0000) 24 O 1.230836 4.652493 21.407081 ( 0.0000, 0.0000, 0.0000) 25 O 5.141356 4.650355 21.419712 ( 0.0000, 0.0000, 0.0000) 26 O 0.086259 3.062323 25.814305 ( 0.0000, 0.0000, 0.0000) 27 O 4.139593 4.658411 24.869647 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195057 6.217499 20.161882 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.001479 6.201205 23.381320 ( 0.0000, 0.0000, 0.0000) 37 O 3.167881 6.217426 22.600454 ( 0.0000, 0.0000, 0.0000) 38 O 1.235123 7.761434 21.421243 ( 0.0000, 0.0000, 0.0000) 39 O 5.152002 7.766433 21.425547 ( 0.0000, 0.0000, 0.0000) 40 O 0.091047 6.242289 25.810927 ( 0.0000, 0.0000, 0.0000) 41 O 4.486691 7.827826 24.766956 ( 0.0000, 0.0000, 0.0000) 42 O 2.056069 7.777398 24.763679 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001014 -0.010791 21.438650 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192347 1.505197 21.453499 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262028 -0.005853 25.075687 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065981 1.571571 24.757257 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.009527 3.096523 21.454361 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185313 4.654185 21.406478 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.009959 6.207874 21.452964 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.191937 7.801789 21.453258 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.066829 7.733120 24.757446 ( 0.0000, 0.0000, 0.0000) 67 O 3.203967 -0.002120 26.756622 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.268260 6.268095 24.494369 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.266563 3.046321 24.494474 ( 0.0000, 0.0000, 2.8000) 70 O 2.055862 1.530336 24.749628 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.276987 4.651244 24.654951 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:45:49 -3.30 +inf -508.277545 3 1 +3.0490 iter: 2 00:46:52 -1.93 -2.30 -552.026927 4 1 +0.1833 iter: 3 00:47:56 -2.01 -1.35 -507.471376 4 1 +2.7225 iter: 4 00:48:59 -2.57 -2.78 -507.844325 3 1 +3.1428 iter: 5 00:50:03 -3.09 -2.78 -507.840154 3 1 +3.0685 iter: 6 00:51:06 -3.57 -3.07 -507.838225 3 1 +3.0399 iter: 7 00:52:09 -4.02 -3.10 -507.843175 3 1 +3.0415 iter: 8 00:53:12 -4.24 -3.10 -507.838197 3 1 +3.0623 iter: 9 00:54:15 -4.89 -3.80 -507.837137 3 1 +3.0469 iter: 10 00:55:18 -5.24 -3.46 -507.839324 3 1 +3.0627 iter: 11 00:56:21 -5.42 -3.32 -507.837198 3 1 +3.0543 iter: 12 00:57:24 -5.86 -3.80 -507.837377 3 1 +3.0615 iter: 13 00:58:28 -6.06 -3.99 -507.837694 2 1 +3.0618 iter: 14 00:59:31 -6.35 -4.13 -507.837166 2 1 +3.0613 iter: 15 01:00:35 -6.05 -3.92 -507.838237 2 1 +3.0670 iter: 16 01:01:38 -6.36 -4.00 -507.838080 2 1 +3.0668 iter: 17 01:02:41 -6.76 -4.07 -507.837656 2 1 +3.0658 iter: 18 01:03:44 -7.10 -4.44 -507.837677 2 1 +3.0683 iter: 19 01:04:47 -7.37 -4.69 -507.837679 2 1 +3.0672 iter: 20 01:05:50 -7.59 -4.62 -507.837700 2 1 +3.0688 Converged after 20 iterations. Dipole moment: (-71.656369, -44.053646, -0.264205) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.063009) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002192) 1 O ( 0.000000, 0.000000, 0.026646) 2 O ( 0.000000, 0.000000, -0.009561) 3 O ( 0.000000, 0.000000, -0.009403) 4 O ( 0.000000, 0.000000, -0.022074) 5 O ( 0.000000, 0.000000, -0.002444) 6 O ( 0.000000, 0.000000, -0.000460) 7 O ( 0.000000, 0.000000, -0.000440) 8 O ( 0.000000, 0.000000, -0.001555) 9 O ( 0.000000, 0.000000, 0.004352) 10 O ( 0.000000, 0.000000, 0.006438) 11 O ( 0.000000, 0.000000, -0.000808) 12 O ( 0.000000, 0.000000, -0.128730) 13 O ( 0.000000, 0.000000, 0.075957) 14 O ( 0.000000, 0.000000, 0.000802) 15 O ( 0.000000, 0.000000, 0.025593) 16 O ( 0.000000, 0.000000, -0.008818) 17 O ( 0.000000, 0.000000, -0.008528) 18 O ( 0.000000, 0.000000, -0.006278) 19 O ( 0.000000, 0.000000, 0.001786) 20 O ( 0.000000, 0.000000, -0.001169) 21 O ( 0.000000, 0.000000, -0.000907) 22 O ( 0.000000, 0.000000, 0.028390) 23 O ( 0.000000, 0.000000, 0.045977) 24 O ( 0.000000, 0.000000, -0.004872) 25 O ( 0.000000, 0.000000, -0.007179) 26 O ( 0.000000, 0.000000, -0.205885) 27 O ( 0.000000, 0.000000, 0.196719) 28 O ( 0.000000, 0.000000, 0.000895) 29 O ( 0.000000, 0.000000, 0.025663) 30 O ( 0.000000, 0.000000, -0.009575) 31 O ( 0.000000, 0.000000, -0.009415) 32 O ( 0.000000, 0.000000, -0.006338) 33 O ( 0.000000, 0.000000, 0.001684) 34 O ( 0.000000, 0.000000, -0.000505) 35 O ( 0.000000, 0.000000, -0.000497) 36 O ( 0.000000, 0.000000, 0.027681) 37 O ( 0.000000, 0.000000, 0.045944) 38 O ( 0.000000, 0.000000, 0.006339) 39 O ( 0.000000, 0.000000, -0.000840) 40 O ( 0.000000, 0.000000, -0.202999) 41 O ( 0.000000, 0.000000, 0.075884) 42 O ( 0.000000, 0.000000, 0.025507) 43 O ( 0.000000, 0.000000, 0.139243) 44 O ( 0.000000, 0.000000, 0.137869) 45 O ( 0.000000, 0.000000, 0.137882) 46 Ru ( 0.000000, 0.000000, -0.144360) 47 Ru ( 0.000000, 0.000000, 0.570237) 48 Ru ( 0.000000, 0.000000, -0.057639) 49 Ru ( 0.000000, 0.000000, 0.009296) 50 Ru ( 0.000000, 0.000000, 0.254587) 51 Ru ( 0.000000, 0.000000, -0.097672) 52 Ru ( 0.000000, 0.000000, -0.030328) 53 Ru ( 0.000000, 0.000000, -0.912607) 54 Ru ( 0.000000, 0.000000, -0.132624) 55 Ru ( 0.000000, 0.000000, 0.567500) 56 Ru ( 0.000000, 0.000000, -0.072942) 57 Ru ( 0.000000, 0.000000, 0.041594) 58 Ru ( 0.000000, 0.000000, -0.032018) 59 Ru ( 0.000000, 0.000000, -0.079395) 60 Ru ( 0.000000, 0.000000, -0.133077) 61 Ru ( 0.000000, 0.000000, 0.571067) 62 Ru ( 0.000000, 0.000000, -0.072777) 63 Ru ( 0.000000, 0.000000, 0.010324) 64 Ru ( 0.000000, 0.000000, -0.039963) 65 Ru ( 0.000000, 0.000000, -0.093979) 66 Ru ( 0.000000, 0.000000, -0.896246) 67 O ( 0.000000, 0.000000, -0.084965) 68 Ni ( 0.000000, 0.000000, 1.170963) 69 Ni ( 0.000000, 0.000000, 1.176281) 70 O ( 0.000000, 0.000000, 0.026034) 71 Ni ( 0.000000, 0.000000, 1.028751) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +396.492178 Potential: -544.147192 External: +0.000000 XC: -382.694549 Entropy (-ST): -1.626304 Local: +23.325015 -------------------------- Free energy: -508.650852 Extrapolated: -507.837700 Dipole-layer corrected work functions: 5.649662, 6.451236 eV Spin contamination: 4.147444 electrons Fermi level: -6.05045 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.23314 0.28713 -6.06247 0.17667 0 335 -6.15512 0.24672 -5.99206 0.11935 0 336 -6.08246 0.19312 -5.97727 0.10827 0 337 -6.04090 0.15872 -5.93569 0.08031 1 334 -6.19691 0.27075 -6.05508 0.17052 1 335 -6.17075 0.25636 -5.98115 0.11112 1 336 -6.11671 0.21995 -5.93269 0.07850 1 337 -6.06940 0.18241 -5.91240 0.06698 No gap Forces in eV/Ang: 0 O -0.00589 -0.00600 -0.32743 1 O 0.00214 0.00312 0.42264 2 O -0.47458 -0.00171 -0.67129 3 O 0.47572 -0.00262 -0.67262 4 O -0.01120 -0.00203 0.00306 5 O -0.02859 -0.03346 0.44539 6 O -0.01581 0.00818 -0.06567 7 O 0.01892 0.00771 -0.07287 8 O -0.00375 0.01168 0.00261 9 O -0.00948 0.00261 0.01214 10 O 0.00102 0.00237 -0.00473 11 O 0.00809 0.00780 0.00167 12 O -0.02002 -0.00029 0.01925 13 O -0.00570 0.00363 0.01872 14 O 0.00418 -0.00895 -0.34737 15 O -0.00313 0.00874 0.39217 16 O -0.47018 -0.00007 -0.67255 17 O 0.47039 -0.00002 -0.67136 18 O -0.00619 0.00165 0.00323 19 O -0.02338 -0.10587 0.52395 20 O -0.05104 -0.00595 -0.04564 21 O 0.04953 -0.00620 -0.05235 22 O -0.00913 0.01835 0.00209 23 O 0.01401 0.00084 -0.01265 24 O 0.01231 0.00809 0.00927 25 O 0.00168 0.00428 0.01708 26 O -0.01104 0.00555 -0.01184 27 O -0.00488 0.00071 0.02499 28 O 0.00442 -0.00176 -0.34649 29 O -0.00313 -0.00421 0.39247 30 O -0.47470 0.00122 -0.67133 31 O 0.47591 0.00214 -0.67266 32 O -0.00315 -0.00108 0.00103 33 O -0.02635 0.03242 0.51668 34 O -0.01601 -0.01883 -0.06498 35 O 0.01960 -0.01862 -0.07188 36 O -0.01130 -0.00148 0.00929 37 O 0.00751 0.01395 -0.00419 38 O 0.00919 0.00359 -0.01453 39 O 0.00522 -0.00064 -0.00436 40 O -0.03770 0.01503 -0.00055 41 O -0.00219 0.01845 0.00800 42 O 0.00327 -0.00062 -0.01250 43 O 0.00163 0.00123 1.53291 44 O 0.00095 -0.00111 1.51564 45 O 0.00086 0.00368 1.51567 46 Ru -0.00168 0.00004 1.64387 47 Ru -0.00427 0.01939 -2.46170 48 Ru -0.01214 -0.01361 0.14293 49 Ru 0.01168 0.07508 -0.27891 50 Ru 0.00412 0.00315 0.00102 51 Ru 0.00637 -0.00407 0.00455 52 Ru 0.00092 -0.00118 -0.02807 53 Ru 0.01022 0.02037 -0.00234 54 Ru 0.00049 -0.00153 1.66179 55 Ru -0.00040 -0.00055 -2.43496 56 Ru 0.01544 -0.05969 0.28649 57 Ru -0.01138 0.00442 -0.31259 58 Ru 0.00440 0.01332 -0.01473 59 Ru 0.00659 0.00832 0.00029 60 Ru 0.00051 0.00103 1.66185 61 Ru -0.00410 -0.02024 -2.46296 62 Ru 0.01536 0.03204 0.28114 63 Ru 0.01170 -0.05449 -0.28161 64 Ru 0.00520 -0.00306 0.00567 65 Ru 0.00849 0.00538 0.00540 66 Ru 0.00784 0.00924 -0.00038 67 O 0.00704 0.00836 0.04426 68 Ni -0.00473 0.00098 -0.01892 69 Ni 0.01084 0.00994 -0.02949 70 O -0.00010 -0.00638 0.03692 71 Ni -0.03033 0.01244 0.01989 Writing to Ni-BCD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.559 3.559 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 328.716 328.716 0.8% | Hamiltonian: 14.096 0.009 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.013 0.013 0.0% | Communicate: 6.703 6.703 0.0% | Hartree integrate/restrict: 0.150 0.150 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.447 1.227 0.0% | Communicate bwd 0: 0.408 0.408 0.0% | Communicate bwd 1: 0.439 0.439 0.0% | Communicate fwd 0: 0.388 0.388 0.0% | Communicate fwd 1: 0.495 0.495 0.0% | fft: 0.218 0.218 0.0% | fft2: 0.271 0.271 0.0% | XC 3D grid: 3.749 3.749 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 48.789 4.305 0.0% | LCAO eigensolver: 21.364 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.720 6.720 0.0% | Orbital Layouts: 14.548 14.548 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 19.679 19.679 0.1% | Set positions (LCAO WFS): 3.441 2.739 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: 0.344 0.344 0.0% | mktci: 0.351 0.351 0.0% | Redistribute: 0.030 0.030 0.0% | SCF-cycle: 37356.539 1.428 0.0% | Davidson: 36746.141 6566.621 16.9% |------| Apply hamiltonian: 920.447 920.447 2.4% || Subspace diag: 5340.687 0.375 0.0% | calc_h_matrix: 2098.039 1408.215 3.6% || Apply hamiltonian: 689.824 689.824 1.8% || diagonalize: 374.489 374.489 1.0% | rotate_psi: 2867.783 2867.783 7.4% |--| calc. matrices: 14991.063 10820.649 27.9% |----------| Apply hamiltonian: 4170.414 4170.414 10.8% |---| diagonalize: 3418.494 3418.494 8.8% |---| rotate_psi: 5508.830 5508.830 14.2% |-----| Density: 84.828 0.021 0.0% | Atomic density matrices: 16.438 16.438 0.0% | Mix: 4.461 4.461 0.0% | Multipole moments: 0.612 0.612 0.0% | Pseudo density: 63.296 63.281 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 393.094 0.242 0.0% | Atomic: 0.384 0.379 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.354 0.354 0.0% | Communicate: 178.852 178.852 0.5% | Hartree integrate/restrict: 4.291 4.291 0.0% | Poisson: 99.364 35.632 0.1% | Communicate bwd 0: 11.828 11.828 0.0% | Communicate bwd 1: 12.824 12.824 0.0% | Communicate fwd 0: 11.132 11.132 0.0% | Communicate fwd 1: 14.125 14.125 0.0% | fft: 6.412 6.412 0.0% | fft2: 7.410 7.410 0.0% | XC 3D grid: 109.246 109.246 0.3% | vbar: 0.361 0.361 0.0% | Orthonormalize: 131.047 0.027 0.0% | calc_s_matrix: 22.697 22.697 0.1% | inverse-cholesky: 58.550 58.550 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 49.771 49.771 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1025.261 1025.261 2.6% || ------------------------------------------------------------------- Total: 38776.993 100.0% Memory usage: 490.80 MiB Date: Sat Jun 11 01:06:08 2022