___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Fri Jun 17 09:32:10 2022 Arch: x86_64 Pid: 60628 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: -2814583.819745 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 103.69 MiB Calculator: 233.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 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: 225.46 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1340 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O Ni O O Ru ONi O O O O Ru Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196979 -0.007883 20.168544 ( 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 -0.008195 0.083011 23.259333 ( 0.0000, 0.0000, 0.0000) 9 O 3.196353 -0.002540 22.703248 ( 0.0000, 0.0000, 0.0000) 10 O 1.262872 1.551385 21.362076 ( 0.0000, 0.0000, 0.0000) 11 O 5.130092 1.551885 21.360158 ( 0.0000, 0.0000, 0.0000) 12 O -0.004179 0.006045 25.684686 ( 0.0000, 0.0000, 0.0000) 13 O 4.402557 1.553506 24.593192 ( 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 3.196668 3.114582 20.169539 ( 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 -0.006137 3.017629 23.258889 ( 0.0000, 0.0000, 0.0000) 23 O 3.196184 3.107233 22.698667 ( 0.0000, 0.0000, 0.0000) 24 O 1.239662 4.670226 21.440738 ( 0.0000, 0.0000, 0.0000) 25 O 5.153610 4.670892 21.440429 ( 0.0000, 0.0000, 0.0000) 26 O -0.003314 3.099791 25.683715 ( 0.0000, 0.0000, 0.0000) 27 O 4.430827 4.655450 24.620300 ( 0.0000, 0.0000, 0.0000) 28 O 1.958148 4.653291 24.616566 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196456 6.216553 20.179456 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001762 6.216525 23.481271 ( 0.0000, 0.0000, 0.0000) 38 O 3.195576 6.216513 22.686659 ( 0.0000, 0.0000, 0.0000) 39 O 1.239464 7.759957 21.441704 ( 0.0000, 0.0000, 0.0000) 40 O 5.153455 7.759019 21.440789 ( 0.0000, 0.0000, 0.0000) 41 O 4.429391 7.771564 24.632839 ( 0.0000, 0.0000, 0.0000) 42 O 1.957664 7.774179 24.627029 ( 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 -0.001092 0.005053 21.423507 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196764 1.552084 21.461282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192315 0.003685 24.902484 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001093 3.098044 21.422821 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196463 4.655987 21.455491 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193713 3.098166 24.899497 ( 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 -0.000808 6.215231 21.510207 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196791 7.777057 21.456559 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194036 6.213184 24.876511 ( 0.0000, 0.0000, 0.0000) 67 O 3.184185 6.200986 26.570155 ( 0.0000, 0.0000, 0.0000) 68 O 3.187383 3.136430 26.580911 ( 0.0000, 0.0000, 0.0000) 69 O 3.199608 -0.023950 26.583899 ( 0.0000, 0.0000, 0.0000) 70 O 1.982942 1.549874 24.590812 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.004139 7.863667 24.543494 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002980 4.567181 24.541821 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003912 1.552430 24.547387 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:34:15 +0.45 +inf -665.206756 3 1 +0.0711 iter: 2 09:35:19 -0.02 -1.08 -855.027583 36 1 -0.0022 iter: 3 09:36:23 -0.07 -0.96 -774.366487 37 1 +5.1736 iter: 4 09:37:27 -0.75 -0.91 -563.713416 3 1 +0.3675 iter: 5 09:38:31 -0.48 -1.24 -659.638194 37 1 +3.3923 iter: 6 09:39:34 -0.71 -1.09 -535.150948 37 1 +2.9597 iter: 7 09:40:38 -0.89 -1.34 -584.988782 36 1 +5.8731 iter: 8 09:41:40 -1.68 -1.22 -556.860149 4 1 +6.4912 iter: 9 09:42:44 -1.26 -1.29 -525.200712 37 1 +2.2413 iter: 10 09:43:48 -1.60 -1.45 -530.573561 4 1 +3.4463 iter: 11 09:44:51 -2.15 -1.40 -531.458468 4 1 +5.2366 iter: 12 09:45:55 -1.86 -1.41 -519.968300 4 1 +2.6757 iter: 13 09:46:58 -1.93 -1.54 -526.155651 4 1 +2.3539 iter: 14 09:48:02 -2.26 -1.45 -519.032671 4 1 +2.7514 iter: 15 09:49:06 -2.67 -1.58 -519.503888 4 1 +2.9986 iter: 16 09:50:09 -1.93 -1.58 -529.577664 35 1 +4.2462 iter: 17 09:51:13 -1.98 -1.55 -518.524947 4 1 +2.8233 iter: 18 09:52:16 -1.93 -1.67 -519.575293 3 1 +2.6584 iter: 19 09:53:20 -1.77 -1.89 -543.749943 2 1 +2.6152 iter: 20 09:54:24 -1.80 -1.39 -519.665513 4 1 +2.8308 iter: 21 09:55:27 -2.20 -1.86 -519.746975 3 1 +2.7162 iter: 22 09:56:30 -2.49 -1.92 -518.634944 3 1 +3.0323 iter: 23 09:57:34 -2.88 -2.24 -518.193812 4 1 +2.9527 iter: 24 09:58:38 -3.12 -2.29 -518.367873 3 1 +3.0624 iter: 25 09:59:42 -2.92 -2.32 -518.013259 3 1 +3.1522 iter: 26 10:00:45 -3.39 -2.43 -518.033290 3 1 +3.1855 iter: 27 10:01:49 -3.53 -2.49 -517.905156 3 1 +3.0977 iter: 28 10:02:51 -3.73 -2.60 -518.030878 3 1 +3.2087 iter: 29 10:03:55 -3.71 -2.53 -518.080420 3 1 +3.2622 iter: 30 10:04:59 -4.05 -2.44 -517.980696 3 1 +3.2556 iter: 31 10:06:02 -4.64 -2.55 -517.993714 3 1 +3.2641 iter: 32 10:07:06 -4.69 -2.56 -517.940646 3 1 +3.1957 iter: 33 10:08:10 -4.27 -2.66 -517.946261 2 1 +3.0219 iter: 34 10:09:14 -3.95 -2.56 -517.962669 3 1 +3.0640 iter: 35 10:10:17 -4.38 -2.69 -517.985205 3 1 +3.1017 iter: 36 10:11:21 -4.38 -2.62 -517.931910 3 1 +3.0680 iter: 37 10:12:25 -4.47 -2.84 -517.996701 2 1 +3.1182 iter: 38 10:13:28 -4.16 -2.68 -517.964261 3 1 +3.0046 iter: 39 10:14:32 -4.11 -2.91 -517.987118 3 1 +3.0041 iter: 40 10:15:36 -4.20 -3.02 -517.974299 3 1 +2.8453 iter: 41 10:16:40 -4.52 -2.85 -517.974446 3 1 +2.8026 iter: 42 10:17:44 -4.63 -2.92 -517.978044 3 1 +2.7577 iter: 43 10:18:47 -4.58 -2.83 -517.974477 3 1 +2.7853 iter: 44 10:19:51 -4.80 -3.12 -517.973838 2 1 +2.7551 iter: 45 10:20:55 -5.56 -3.24 -517.973832 2 1 +2.7590 iter: 46 10:21:59 -5.39 -3.25 -517.968705 3 1 +2.7634 iter: 47 10:23:02 -5.41 -3.25 -517.975888 3 1 +2.7765 iter: 48 10:24:05 -5.46 -3.39 -517.973244 3 1 +2.7488 iter: 49 10:25:09 -5.51 -3.24 -517.981937 2 1 +2.7666 iter: 50 10:26:13 -4.98 -3.42 -517.995235 3 1 +2.7465 iter: 51 10:27:16 -5.18 -3.41 -517.990139 2 1 +2.7395 iter: 52 10:28:20 -5.53 -3.66 -517.988691 2 1 +2.7483 iter: 53 10:29:23 -5.61 -3.76 -517.985307 2 1 +2.7249 iter: 54 10:30:27 -5.98 -3.74 -517.987826 2 1 +2.7123 iter: 55 10:31:30 -6.24 -3.78 -517.987981 2 1 +2.7072 iter: 56 10:32:33 -6.63 -3.89 -517.986616 2 1 +2.7135 iter: 57 10:33:39 -6.02 -3.87 -517.987756 2 1 +2.6709 iter: 58 10:34:42 -5.78 -3.79 -517.989511 2 1 +2.6350 iter: 59 10:35:46 -6.15 -3.74 -517.988742 2 1 +2.6313 iter: 60 10:36:49 -6.00 -3.66 -517.989720 2 1 +2.6034 iter: 61 10:37:53 -5.99 -3.68 -517.992121 2 1 +2.5984 iter: 62 10:38:57 -6.36 -3.95 -517.991623 2 1 +2.5883 iter: 63 10:40:00 -6.44 -3.76 -517.992366 2 1 +2.5755 iter: 64 10:41:04 -5.90 -3.84 -517.994121 2 1 +2.5379 iter: 65 10:42:08 -5.77 -3.88 -517.995022 2 1 +2.5052 iter: 66 10:43:12 -5.78 -3.95 -517.996901 2 1 +2.4699 iter: 67 10:44:15 -5.96 -4.10 -517.997191 2 1 +2.4524 iter: 68 10:45:19 -6.28 -4.21 -517.995352 2 1 +2.4343 iter: 69 10:46:23 -6.15 -3.80 -517.997986 2 1 +2.4093 iter: 70 10:47:25 -6.54 -4.26 -517.997873 2 1 +2.4052 iter: 71 10:48:29 -6.09 -4.25 -517.999318 2 1 +2.3673 iter: 72 10:49:33 -6.06 -4.19 -517.999190 2 1 +2.3357 iter: 73 10:50:37 -6.24 -4.39 -517.999453 2 1 +2.3169 iter: 74 10:51:40 -6.39 -4.35 -517.999667 2 1 +2.3032 iter: 75 10:52:44 -6.74 -4.33 -517.998190 2 1 +2.2905 iter: 76 10:53:47 -6.30 -4.02 -517.997789 2 1 +2.3180 iter: 77 10:54:51 -6.04 -4.03 -517.999547 2 1 +2.2717 iter: 78 10:55:55 -6.47 -4.19 -517.999436 2 1 +2.2769 iter: 79 10:56:59 -6.81 -4.08 -517.999517 2 1 +2.2636 iter: 80 10:58:02 -5.34 -4.10 -518.002134 2 1 +2.1542 iter: 81 10:59:06 -5.60 -4.17 -518.002238 2 1 +2.2022 iter: 82 11:00:10 -5.78 -4.24 -518.000002 2 1 +2.1444 iter: 83 11:01:14 -6.20 -3.90 -518.001851 2 1 +2.1530 iter: 84 11:02:17 -6.79 -4.45 -518.002004 2 1 +2.1525 iter: 85 11:03:21 -6.96 -4.50 -518.001622 2 1 +2.1552 iter: 86 11:04:24 -6.46 -4.52 -518.001501 2 1 +2.1689 iter: 87 11:05:28 -6.68 -4.64 -518.001666 2 1 +2.1655 iter: 88 11:06:32 -7.06 -4.75 -518.001596 2 1 +2.1527 iter: 89 11:07:36 -6.91 -4.68 -518.002199 2 1 +2.1353 iter: 90 11:08:39 -7.05 -4.79 -518.002224 2 1 +2.1281 iter: 91 11:09:43 -7.25 -4.88 -518.002199 2 1 +2.1246 iter: 92 11:10:47 -7.34 -4.91 -518.002215 2 1 +2.1188 iter: 93 11:11:50 -7.14 -4.93 -518.002193 2 1 +2.0998 iter: 94 11:12:54 -7.11 -4.65 -518.002378 2 1 +2.1065 iter: 95 11:13:57 -7.70 -4.93 -518.002462 2 1 +2.1081 Converged after 95 iterations. Dipole moment: (-53.586432, -51.831140, -0.374517) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.153264) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004014) 1 O ( 0.000000, 0.000000, -0.000446) 2 O ( 0.000000, 0.000000, 0.000614) 3 O ( 0.000000, 0.000000, 0.000628) 4 O ( 0.000000, 0.000000, 0.000311) 5 O ( 0.000000, 0.000000, -0.001591) 6 O ( 0.000000, 0.000000, 0.000061) 7 O ( 0.000000, 0.000000, 0.000048) 8 O ( 0.000000, 0.000000, 0.090950) 9 O ( 0.000000, 0.000000, 0.006640) 10 O ( 0.000000, 0.000000, -0.003728) 11 O ( 0.000000, 0.000000, -0.003525) 12 O ( 0.000000, 0.000000, 0.154516) 13 O ( 0.000000, 0.000000, 0.002415) 14 O ( 0.000000, 0.000000, 0.003964) 15 O ( 0.000000, 0.000000, -0.000434) 16 O ( 0.000000, 0.000000, 0.000830) 17 O ( 0.000000, 0.000000, 0.000827) 18 O ( 0.000000, 0.000000, 0.000208) 19 O ( 0.000000, 0.000000, -0.001614) 20 O ( 0.000000, 0.000000, -0.000559) 21 O ( 0.000000, 0.000000, -0.000595) 22 O ( 0.000000, 0.000000, 0.091713) 23 O ( 0.000000, 0.000000, 0.006486) 24 O ( 0.000000, 0.000000, -0.003093) 25 O ( 0.000000, 0.000000, -0.002882) 26 O ( 0.000000, 0.000000, 0.156497) 27 O ( 0.000000, 0.000000, 0.011993) 28 O ( 0.000000, 0.000000, 0.011943) 29 O ( 0.000000, 0.000000, 0.004929) 30 O ( 0.000000, 0.000000, -0.000640) 31 O ( 0.000000, 0.000000, 0.000837) 32 O ( 0.000000, 0.000000, 0.000831) 33 O ( 0.000000, 0.000000, 0.000835) 34 O ( 0.000000, 0.000000, -0.005615) 35 O ( 0.000000, 0.000000, -0.000552) 36 O ( 0.000000, 0.000000, -0.000589) 37 O ( 0.000000, 0.000000, 0.031028) 38 O ( 0.000000, 0.000000, 0.011856) 39 O ( 0.000000, 0.000000, -0.003062) 40 O ( 0.000000, 0.000000, -0.002810) 41 O ( 0.000000, 0.000000, 0.012471) 42 O ( 0.000000, 0.000000, 0.012295) 43 O ( 0.000000, 0.000000, -0.009752) 44 O ( 0.000000, 0.000000, -0.009821) 45 O ( 0.000000, 0.000000, -0.008997) 46 Ru ( 0.000000, 0.000000, 0.016091) 47 Ru ( 0.000000, 0.000000, -0.042932) 48 Ru ( 0.000000, 0.000000, -0.003851) 49 Ru ( 0.000000, 0.000000, -0.005606) 50 Ru ( 0.000000, 0.000000, -0.069541) 51 Ru ( 0.000000, 0.000000, 0.085331) 52 Ru ( 0.000000, 0.000000, 0.013770) 53 Ru ( 0.000000, 0.000000, 0.015709) 54 Ru ( 0.000000, 0.000000, -0.025987) 55 Ru ( 0.000000, 0.000000, -0.003739) 56 Ru ( 0.000000, 0.000000, 0.013859) 57 Ru ( 0.000000, 0.000000, -0.069285) 58 Ru ( 0.000000, 0.000000, 0.067246) 59 Ru ( 0.000000, 0.000000, 0.013245) 60 Ru ( 0.000000, 0.000000, 0.012551) 61 Ru ( 0.000000, 0.000000, -0.025462) 62 Ru ( 0.000000, 0.000000, -0.019650) 63 Ru ( 0.000000, 0.000000, 0.013849) 64 Ru ( 0.000000, 0.000000, -0.045769) 65 Ru ( 0.000000, 0.000000, 0.070896) 66 Ru ( 0.000000, 0.000000, -0.037182) 67 O ( 0.000000, 0.000000, -0.029866) 68 O ( 0.000000, 0.000000, 0.003374) 69 O ( 0.000000, 0.000000, 0.003174) 70 O ( 0.000000, 0.000000, 0.002451) 71 Ni ( 0.000000, 0.000000, 0.644381) 72 Ni ( 0.000000, 0.000000, 0.644270) 73 Ni ( 0.000000, 0.000000, 0.197541) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +380.227361 Potential: -536.874612 External: +0.000000 XC: -384.882467 Entropy (-ST): -1.842532 Local: +24.448523 -------------------------- Free energy: -518.923728 Extrapolated: -518.002462 Dipole-layer corrected work functions: 5.685399, 6.821651 eV Spin contamination: 0.648976 electrons Fermi level: -6.25352 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.40078 0.27115 -6.29171 0.19811 0 341 -6.32230 0.22182 -6.24868 0.16263 0 342 -6.30525 0.20883 -6.23237 0.14910 0 343 -6.27224 0.18221 -6.19772 0.12134 1 340 -6.37784 0.25870 -6.27559 0.18498 1 341 -6.31374 0.21538 -6.23806 0.15380 1 342 -6.26839 0.17903 -6.18715 0.11330 1 343 -6.21955 0.13863 -6.14135 0.08190 No gap Forces in eV/Ang: 0 O 0.00024 -0.02574 -0.36903 1 O 0.00021 -0.00509 0.46976 2 O -0.46003 -0.00016 -0.66501 3 O 0.46007 -0.00001 -0.66504 4 O -0.00015 -0.02872 0.05168 5 O -0.00204 -0.03404 0.31609 6 O -0.02698 -0.00004 -0.05013 7 O 0.02705 -0.00060 -0.05052 8 O -0.02737 -0.01593 0.10661 9 O 0.00310 0.03774 -0.04647 10 O -0.08895 -0.00128 0.00449 11 O 0.08458 -0.00395 -0.00501 12 O 0.01520 0.01815 -0.06239 13 O 0.03439 -0.00593 -0.08189 14 O 0.00019 0.02332 -0.36936 15 O 0.00064 0.00656 0.46891 16 O -0.45953 -0.00456 -0.66191 17 O 0.45960 -0.00452 -0.66180 18 O -0.00090 0.01831 0.05326 19 O -0.00169 0.01979 0.31312 20 O -0.03387 0.00588 -0.05201 21 O 0.03311 0.00572 -0.05449 22 O -0.03319 0.03285 0.07443 23 O 0.00277 -0.04081 -0.07102 24 O -0.02957 0.00182 -0.01029 25 O 0.02337 0.00607 -0.01641 26 O 0.00970 -0.01055 -0.05571 27 O 0.03959 -0.06411 -0.00987 28 O -0.04854 -0.04622 -0.03635 29 O -0.00017 -0.00105 -0.42511 30 O 0.00090 -0.00060 0.42883 31 O -0.45968 0.00459 -0.66214 32 O 0.45966 0.00444 -0.66206 33 O -0.00248 -0.00081 0.03358 34 O -0.00071 -0.00810 0.83160 35 O -0.03271 -0.00814 -0.05403 36 O 0.03211 -0.00750 -0.05550 37 O -0.00577 -0.00604 -0.11651 38 O 0.01052 -0.00037 0.08660 39 O -0.01224 0.00963 -0.01548 40 O 0.00844 0.00701 -0.02084 41 O 0.02867 0.01788 -0.03830 42 O -0.01817 0.04754 -0.04084 43 O 0.00007 -0.00466 1.40851 44 O 0.00017 0.00518 1.40747 45 O 0.00016 0.00002 1.40104 46 Ru -0.00001 -0.00458 1.65511 47 Ru -0.00020 0.00070 -2.37564 48 Ru -0.00068 0.03016 0.39725 49 Ru -0.00090 0.00020 -0.45512 50 Ru 0.00085 -0.11546 -0.20454 51 Ru 0.00382 -0.00062 -0.17664 52 Ru 0.00409 -0.19401 0.02772 53 Ru -0.00002 0.00450 1.65504 54 Ru -0.00069 0.00379 -2.35283 55 Ru -0.00196 -0.03652 0.40169 56 Ru 0.00037 0.15480 -0.22431 57 Ru 0.00198 0.12975 -0.19367 58 Ru 0.00134 0.03589 0.02618 59 Ru -0.00407 0.21403 0.02748 60 Ru -0.00000 -0.00003 1.67408 61 Ru -0.00037 -0.00469 -2.35474 62 Ru -0.00264 0.00098 0.45898 63 Ru -0.00002 -0.15056 -0.22337 64 Ru -0.00637 0.00386 -0.14572 65 Ru -0.00041 -0.03338 0.02700 66 Ru -0.00181 -0.00478 -0.09576 67 O 0.03322 0.00213 -0.07547 68 O 0.03163 -0.07202 0.00451 69 O -0.01552 0.07104 0.02245 70 O -0.01370 0.00895 -0.05536 71 Ni 0.00109 0.23952 0.09338 72 Ni 0.00171 -0.24265 0.08353 73 Ni -0.00483 -0.01082 0.01952 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O Ru Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196977 -0.008294 20.169282 ( 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 -0.008585 0.082784 23.260856 ( 0.0000, 0.0000, 0.0000) 9 O 3.196397 -0.002001 22.702584 ( 0.0000, 0.0000, 0.0000) 10 O 1.261601 1.551367 21.362141 ( 0.0000, 0.0000, 0.0000) 11 O 5.131300 1.551828 21.360086 ( 0.0000, 0.0000, 0.0000) 12 O -0.003962 0.006304 25.683795 ( 0.0000, 0.0000, 0.0000) 13 O 4.403048 1.553421 24.592022 ( 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 3.196655 3.114843 20.170300 ( 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 -0.006611 3.018099 23.259952 ( 0.0000, 0.0000, 0.0000) 23 O 3.196224 3.106650 22.697653 ( 0.0000, 0.0000, 0.0000) 24 O 1.239239 4.670252 21.440591 ( 0.0000, 0.0000, 0.0000) 25 O 5.153944 4.670978 21.440194 ( 0.0000, 0.0000, 0.0000) 26 O -0.003175 3.099640 25.682919 ( 0.0000, 0.0000, 0.0000) 27 O 4.431393 4.654534 24.620159 ( 0.0000, 0.0000, 0.0000) 28 O 1.957454 4.652631 24.616047 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196420 6.216541 20.179936 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001844 6.216439 23.479607 ( 0.0000, 0.0000, 0.0000) 38 O 3.195727 6.216508 22.687896 ( 0.0000, 0.0000, 0.0000) 39 O 1.239290 7.760095 21.441483 ( 0.0000, 0.0000, 0.0000) 40 O 5.153576 7.759119 21.440491 ( 0.0000, 0.0000, 0.0000) 41 O 4.429801 7.771819 24.632292 ( 0.0000, 0.0000, 0.0000) 42 O 1.957405 7.774858 24.626446 ( 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 -0.001080 0.003404 21.420585 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196819 1.552075 21.458758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192374 0.000913 24.902880 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001065 3.099898 21.420054 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196482 4.656500 21.455865 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193655 3.101223 24.899889 ( 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 -0.000899 6.215286 21.508125 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196785 7.776580 21.456945 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194010 6.213116 24.875143 ( 0.0000, 0.0000, 0.0000) 67 O 3.184660 6.201016 26.569076 ( 0.0000, 0.0000, 0.0000) 68 O 3.187835 3.135401 26.580975 ( 0.0000, 0.0000, 0.0000) 69 O 3.199386 -0.022936 26.584220 ( 0.0000, 0.0000, 0.0000) 70 O 1.982746 1.550002 24.590022 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.004123 7.867089 24.544828 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002955 4.563714 24.543014 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003981 1.552275 24.547666 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:16:35 -3.26 +inf -518.014917 2 1 +1.9903 iter: 2 11:17:39 -3.12 -2.92 -520.496659 3 1 +2.7805 iter: 3 11:18:43 -3.16 -1.94 -518.172997 3 1 +2.7643 iter: 4 11:19:46 -3.76 -2.51 -518.102455 3 1 +2.7293 iter: 5 11:20:50 -3.85 -2.67 -517.991725 3 1 +2.5208 iter: 6 11:21:54 -4.41 -3.08 -517.998058 3 1 +2.3909 iter: 7 11:22:58 -4.43 -3.08 -517.994184 3 1 +2.2532 iter: 8 11:24:02 -4.49 -2.99 -518.007775 3 1 +2.2151 iter: 9 11:25:06 -4.80 -3.02 -518.016160 2 1 +2.2367 iter: 10 11:26:10 -4.65 -3.07 -518.113540 3 1 +2.4232 iter: 11 11:27:14 -3.57 -2.65 -519.378665 2 1 +2.9881 iter: 12 11:28:16 -3.45 -2.06 -518.376528 3 1 +2.9028 iter: 13 11:29:20 -3.86 -2.34 -518.276773 2 1 +2.7619 iter: 14 11:30:24 -3.71 -2.40 -518.005686 3 1 +2.5407 iter: 15 11:31:27 -4.18 -3.05 -517.993274 3 1 +2.3696 iter: 16 11:32:31 -4.24 -3.30 -517.995919 3 1 +2.1823 iter: 17 11:33:35 -4.08 -3.63 -518.006726 2 1 +2.0490 iter: 18 11:34:39 -4.15 -3.48 -518.011913 3 1 +1.9899 iter: 19 11:35:42 -4.39 -3.65 -518.008896 2 1 +1.9206 iter: 20 11:36:45 -4.82 -3.27 -518.010779 2 1 +1.9032 iter: 21 11:37:49 -5.00 -3.43 -518.017775 3 1 +1.9020 iter: 22 11:38:53 -5.03 -3.28 -518.011609 3 1 +1.8782 iter: 23 11:39:56 -5.34 -3.45 -518.013074 3 1 +1.8439 iter: 24 11:41:00 -4.31 -3.20 -518.098003 3 1 +2.0842 iter: 25 11:42:04 -4.21 -2.70 -518.009621 2 1 +2.0105 iter: 26 11:43:07 -4.62 -3.83 -518.011298 2 1 +1.9811 iter: 27 11:44:11 -5.35 -3.93 -518.015234 2 1 +1.9710 iter: 28 11:45:15 -5.77 -3.65 -518.009888 2 1 +1.9379 iter: 29 11:46:18 -5.92 -3.89 -518.010626 2 1 +1.9228 iter: 30 11:47:21 -6.14 -3.97 -518.011893 2 1 +1.9206 iter: 31 11:48:24 -6.41 -3.99 -518.011279 2 1 +1.9090 iter: 32 11:49:28 -6.32 -4.02 -518.010674 2 1 +1.8922 iter: 33 11:50:31 -5.96 -3.97 -518.011218 2 1 +1.8637 iter: 34 11:51:35 -5.93 -4.12 -518.013274 2 1 +1.8524 iter: 35 11:52:38 -6.36 -4.22 -518.012313 2 1 +1.8367 iter: 36 11:53:42 -6.59 -4.23 -518.013880 2 1 +1.8346 iter: 37 11:54:45 -6.69 -4.02 -518.013198 2 1 +1.8272 iter: 38 11:55:49 -6.58 -4.32 -518.013127 2 1 +1.8040 iter: 39 11:56:53 -6.80 -4.29 -518.013337 2 1 +1.7970 iter: 40 11:57:57 -6.88 -4.27 -518.013781 2 1 +1.7948 iter: 41 11:59:00 -6.85 -4.28 -518.014199 2 1 +1.7929 iter: 42 12:00:04 -6.28 -4.30 -518.014181 2 1 +1.7595 iter: 43 12:01:07 -6.42 -4.42 -518.014770 2 1 +1.7327 iter: 44 12:02:12 -6.34 -4.39 -518.015139 2 1 +1.7087 iter: 45 12:03:15 -6.52 -4.52 -518.015777 2 1 +1.6939 iter: 46 12:04:19 -6.54 -4.60 -518.016378 2 1 +1.6703 iter: 47 12:05:23 -6.42 -4.61 -518.017261 2 1 +1.6389 iter: 48 12:06:27 -6.21 -4.79 -518.018856 2 1 +1.5982 iter: 49 12:07:30 -6.25 -4.66 -518.018169 2 1 +1.5862 iter: 50 12:08:34 -6.40 -4.53 -518.017362 2 1 +1.5963 iter: 51 12:09:37 -7.21 -4.35 -518.017413 2 1 +1.5976 iter: 52 12:10:40 -7.11 -4.35 -518.018171 2 1 +1.5794 iter: 53 12:11:44 -6.20 -4.45 -518.020145 2 1 +1.5170 iter: 54 12:12:47 -5.90 -4.35 -518.022207 2 1 +1.4618 iter: 55 12:13:51 -5.58 -4.60 -518.025809 2 1 +1.3692 iter: 56 12:14:54 -5.56 -4.49 -518.024239 2 1 +1.3938 iter: 57 12:15:58 -6.20 -4.42 -518.023604 2 1 +1.4036 iter: 58 12:17:02 -6.01 -4.46 -518.026674 2 1 +1.3389 iter: 59 12:18:06 -6.01 -4.45 -518.028136 2 1 +1.3262 iter: 60 12:19:10 -6.04 -4.11 -518.028126 2 1 +1.2813 iter: 61 12:20:13 -5.68 -4.35 -518.024040 2 1 +1.3621 iter: 62 12:21:16 -5.72 -4.34 -518.027851 2 1 +1.2938 iter: 63 12:22:20 -5.75 -4.39 -518.031765 2 1 +1.2245 iter: 64 12:23:24 -5.06 -4.22 -518.038900 2 1 +1.0158 iter: 65 12:24:27 -4.87 -4.11 -518.044529 2 1 +0.9037 iter: 66 12:25:30 -4.83 -4.10 -518.034609 2 1 +1.0657 iter: 67 12:26:34 -4.73 -4.03 -518.021020 2 1 +1.3214 iter: 68 12:27:37 -4.55 -4.01 -518.011859 2 1 +1.5480 iter: 69 12:28:41 -4.51 -3.99 -518.009404 2 1 +1.7675 iter: 70 12:29:45 -4.29 -4.06 -518.023505 2 1 +1.4069 iter: 71 12:30:48 -4.50 -4.06 -518.031472 2 1 +1.1509 iter: 72 12:31:52 -4.70 -4.17 -518.029897 2 1 +1.2204 iter: 73 12:32:55 -5.39 -4.28 -518.032269 2 1 +1.1745 iter: 74 12:33:59 -5.45 -4.29 -518.034150 2 1 +1.1256 iter: 75 12:35:02 -5.62 -4.27 -518.036981 2 1 +1.0555 iter: 76 12:36:06 -5.33 -4.17 -518.030806 2 1 +1.1518 iter: 77 12:37:10 -5.59 -4.03 -518.035727 2 1 +1.0801 iter: 78 12:38:14 -5.84 -4.08 -518.036763 2 1 +1.0404 iter: 79 12:39:17 -5.63 -4.06 -518.041584 2 1 +0.9591 iter: 80 12:40:21 -4.95 -4.18 -518.051744 2 1 +0.7679 iter: 81 12:41:24 -4.73 -3.94 -518.058005 2 1 +0.6137 iter: 82 12:42:28 -4.50 -4.02 -518.038886 2 1 +0.8567 iter: 83 12:43:32 -5.11 -3.81 -518.046658 2 1 +0.7979 iter: 84 12:44:36 -5.01 -3.94 -518.055575 2 1 +0.6356 iter: 85 12:45:40 -4.29 -4.05 -518.064064 2 1 +0.2193 iter: 86 12:46:43 -4.46 -3.67 -518.071416 2 1 +0.2145 iter: 87 12:47:47 -4.93 -3.46 -518.072300 2 1 +0.2193 iter: 88 12:48:51 -5.01 -3.56 -518.065889 2 1 +0.3536 iter: 89 12:49:54 -5.16 -3.64 -518.063346 2 1 +0.4297 iter: 90 12:50:58 -5.61 -3.70 -518.063371 2 1 +0.4596 iter: 91 12:52:02 -4.25 -3.85 -518.024849 2 1 +0.9400 iter: 92 12:53:06 -3.93 -3.74 -518.055450 3 1 +0.3899 iter: 93 12:54:10 -4.55 -3.56 -518.067678 2 1 +0.3667 iter: 94 12:55:14 -3.83 -3.85 -518.053105 3 1 -0.2196 iter: 95 12:56:17 -4.08 -3.72 -518.089996 3 1 -0.1015 iter: 96 12:57:21 -4.38 -3.13 -518.074363 3 1 -0.3082 iter: 97 12:58:23 -3.91 -3.45 -518.065934 3 1 +0.1958 iter: 98 12:59:27 -4.44 -3.52 -518.070970 2 1 +0.2319 iter: 99 13:00:30 -4.75 -3.60 -518.076542 2 1 +0.1375 iter: 100 13:01:34 -4.97 -3.67 -518.079646 2 1 +0.0641 iter: 101 13:02:38 -5.47 -3.67 -518.078452 2 1 +0.0855 iter: 102 13:03:41 -4.74 -3.60 -518.077929 3 1 -0.0775 iter: 103 13:04:45 -4.98 -3.64 -518.077321 3 1 -0.0151 iter: 104 13:05:49 -5.49 -3.67 -518.081399 3 1 +0.0389 iter: 105 13:06:52 -5.00 -3.73 -518.076392 2 1 +0.1618 iter: 106 13:07:56 -4.21 -3.92 -518.050604 3 1 +0.5084 iter: 107 13:09:00 -4.36 -3.48 -518.054949 2 1 +0.6256 iter: 108 13:10:03 -4.55 -4.07 -518.048626 2 1 +0.7222 iter: 109 13:11:07 -4.97 -3.70 -518.055883 2 1 +0.6910 iter: 110 13:12:11 -5.36 -4.43 -518.051135 2 1 +0.7641 iter: 111 13:13:15 -5.64 -4.19 -518.050909 2 1 +0.7823 iter: 112 13:14:19 -5.48 -4.27 -518.056046 2 1 +0.7003 iter: 113 13:15:22 -5.26 -4.16 -518.060286 2 1 +0.5851 iter: 114 13:16:25 -5.28 -4.11 -518.054826 2 1 +0.6321 iter: 115 13:17:29 -4.39 -3.67 -518.027808 2 1 +1.0307 iter: 116 13:18:33 -4.64 -4.06 -518.038404 2 1 +1.0416 iter: 117 13:19:36 -4.87 -4.21 -518.034520 2 1 +1.1487 iter: 118 13:20:40 -5.01 -4.02 -518.030745 2 1 +1.2596 iter: 119 13:21:44 -4.92 -3.96 -518.039551 2 1 +1.1151 iter: 120 13:22:47 -5.12 -3.99 -518.043112 2 1 +0.9915 iter: 121 13:23:51 -5.42 -4.26 -518.041953 2 1 +1.0244 iter: 122 13:24:53 -5.36 -4.14 -518.035871 2 1 +1.1316 iter: 123 13:25:57 -5.79 -3.98 -518.036397 2 1 +1.1411 iter: 124 13:27:00 -5.13 -3.91 -518.043673 2 1 +0.9643 iter: 125 13:28:04 -5.37 -4.41 -518.043836 2 1 +0.9121 iter: 126 13:29:08 -5.55 -3.95 -518.044437 2 1 +0.9535 iter: 127 13:30:11 -6.22 -4.25 -518.044691 2 1 +0.9251 iter: 128 13:31:15 -6.18 -4.51 -518.046078 2 1 +0.8950 iter: 129 13:32:19 -6.10 -4.44 -518.048207 2 1 +0.8616 iter: 130 13:33:22 -6.08 -4.61 -518.049023 2 1 +0.8417 iter: 131 13:34:26 -6.14 -4.54 -518.050847 2 1 +0.8076 iter: 132 13:35:29 -6.32 -4.35 -518.050369 2 1 +0.8011 iter: 133 13:36:33 -6.11 -4.24 -518.047466 1 1 +0.8358 iter: 134 13:37:37 -6.31 -4.15 -518.049301 2 1 +0.8006 iter: 135 13:38:41 -6.82 -3.98 -518.049443 2 1 +0.8124 iter: 136 13:39:44 -5.21 -4.32 -518.056614 2 1 +0.6715 iter: 137 13:40:48 -5.32 -4.43 -518.061705 2 1 +0.5829 iter: 138 13:41:51 -5.14 -4.29 -518.065239 2 1 +0.5148 iter: 139 13:42:54 -5.29 -4.14 -518.061111 2 1 +0.5730 iter: 140 13:43:58 -5.67 -4.02 -518.059052 2 1 +0.6148 iter: 141 13:45:01 -6.02 -4.07 -518.058245 2 1 +0.6316 iter: 142 13:46:05 -6.25 -4.04 -518.058932 2 1 +0.6554 iter: 143 13:47:08 -5.12 -4.08 -518.046529 2 1 +0.8243 iter: 144 13:48:12 -5.21 -4.06 -518.042906 2 1 +0.9078 iter: 145 13:49:15 -5.31 -4.13 -518.047405 2 1 +0.8977 iter: 146 13:50:19 -5.65 -4.11 -518.048577 2 1 +0.8554 iter: 147 13:51:22 -6.43 -4.33 -518.048794 2 1 +0.8452 iter: 148 13:52:26 -6.10 -4.31 -518.045757 2 1 +0.8917 iter: 149 13:53:30 -4.63 -4.25 -518.057532 3 1 +0.5989 iter: 150 13:54:33 -4.70 -4.35 -518.051057 2 1 +0.7551 iter: 151 13:55:37 -4.90 -4.23 -518.062777 2 1 +0.5898 iter: 152 13:56:40 -5.01 -4.03 -518.065125 2 1 +0.4921 iter: 153 13:57:44 -4.33 -4.16 -518.038163 2 1 +0.8350 iter: 154 13:58:47 -4.24 -3.83 -518.061765 2 1 +0.5319 iter: 155 13:59:51 -4.81 -4.66 -518.066061 2 1 +0.4691 iter: 156 14:00:55 -4.84 -4.18 -518.070425 2 1 +0.3612 iter: 157 14:01:59 -5.12 -4.12 -518.073058 2 1 +0.3429 iter: 158 14:03:02 -5.32 -4.10 -518.073426 2 1 +0.3016 iter: 159 14:04:06 -5.38 -4.05 -518.069793 2 1 +0.3806 iter: 160 14:05:10 -5.75 -3.99 -518.069058 2 1 +0.4105 iter: 161 14:06:14 -6.33 -4.04 -518.069376 2 1 +0.4108 iter: 162 14:07:17 -5.15 -4.10 -518.074189 2 1 +0.2985 iter: 163 14:08:21 -5.57 -4.29 -518.073881 2 1 +0.2908 iter: 164 14:09:24 -5.66 -4.03 -518.076154 2 1 +0.2847 iter: 165 14:10:28 -5.90 -4.22 -518.076205 2 1 +0.2447 iter: 166 14:11:32 -5.40 -3.85 -518.075902 2 1 +0.1294 iter: 167 14:12:36 -5.42 -3.72 -518.077065 2 1 +0.0808 iter: 168 14:13:39 -5.57 -3.69 -518.078909 2 1 +0.1537 iter: 169 14:14:42 -5.53 -4.06 -518.077497 2 1 +0.2425 iter: 170 14:15:45 -5.63 -4.10 -518.078717 2 1 +0.2083 iter: 171 14:16:49 -5.60 -4.16 -518.078837 2 1 +0.1475 iter: 172 14:17:53 -5.05 -4.21 -518.077689 2 1 +0.0352 iter: 173 14:18:57 -4.91 -4.09 -518.078798 2 1 -0.0461 iter: 174 14:20:00 -5.02 -4.06 -518.078521 2 1 -0.0703 iter: 175 14:21:04 -5.33 -4.20 -518.079159 2 1 -0.0614 iter: 176 14:22:08 -5.76 -4.23 -518.080572 2 1 -0.0264 iter: 177 14:23:12 -5.74 -4.21 -518.080980 2 1 +0.0117 iter: 178 14:24:15 -5.96 -4.19 -518.081962 2 1 +0.0526 iter: 179 14:25:19 -5.84 -3.97 -518.081465 2 1 +0.0710 iter: 180 14:26:23 -5.17 -4.38 -518.080815 2 1 +0.1691 iter: 181 14:27:27 -5.53 -4.28 -518.080614 2 1 +0.1840 iter: 182 14:28:30 -5.90 -4.33 -518.081324 2 1 +0.1711 iter: 183 14:29:34 -6.49 -4.43 -518.080513 2 1 +0.1791 iter: 184 14:30:37 -6.91 -4.49 -518.080724 2 1 +0.1773 iter: 185 14:31:41 -7.21 -4.36 -518.081132 2 1 +0.1780 iter: 186 14:32:45 -6.63 -4.55 -518.081049 2 1 +0.2055 iter: 187 14:33:48 -6.38 -4.54 -518.080734 2 1 +0.2321 iter: 188 14:34:52 -5.91 -4.62 -518.079922 2 1 +0.2808 iter: 189 14:35:55 -5.88 -4.82 -518.078911 2 1 +0.3061 iter: 190 14:36:59 -6.29 -4.73 -518.078658 2 1 +0.3098 iter: 191 14:38:02 -6.75 -4.50 -518.078735 2 1 +0.3129 iter: 192 14:39:06 -7.23 -4.66 -518.079082 2 1 +0.3129 iter: 193 14:40:10 -7.62 -4.70 -518.079115 2 1 +0.3112 Converged after 193 iterations. Dipole moment: (-53.557759, -51.661951, -0.384524) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.276264) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004991) 1 O ( 0.000000, 0.000000, -0.021644) 2 O ( 0.000000, 0.000000, 0.007863) 3 O ( 0.000000, 0.000000, 0.007879) 4 O ( 0.000000, 0.000000, 0.001928) 5 O ( 0.000000, 0.000000, -0.002130) 6 O ( 0.000000, 0.000000, 0.000753) 7 O ( 0.000000, 0.000000, 0.000740) 8 O ( 0.000000, 0.000000, 0.093188) 9 O ( 0.000000, 0.000000, 0.015427) 10 O ( 0.000000, 0.000000, -0.003508) 11 O ( 0.000000, 0.000000, -0.003274) 12 O ( 0.000000, 0.000000, 0.151806) 13 O ( 0.000000, 0.000000, 0.003984) 14 O ( 0.000000, 0.000000, 0.004916) 15 O ( 0.000000, 0.000000, -0.021622) 16 O ( 0.000000, 0.000000, 0.007234) 17 O ( 0.000000, 0.000000, 0.007236) 18 O ( 0.000000, 0.000000, 0.001548) 19 O ( 0.000000, 0.000000, -0.002135) 20 O ( 0.000000, 0.000000, 0.000098) 21 O ( 0.000000, 0.000000, 0.000051) 22 O ( 0.000000, 0.000000, 0.093745) 23 O ( 0.000000, 0.000000, 0.015077) 24 O ( 0.000000, 0.000000, -0.003379) 25 O ( 0.000000, 0.000000, -0.003162) 26 O ( 0.000000, 0.000000, 0.153421) 27 O ( 0.000000, 0.000000, 0.014692) 28 O ( 0.000000, 0.000000, 0.014651) 29 O ( 0.000000, 0.000000, 0.003961) 30 O ( 0.000000, 0.000000, -0.020676) 31 O ( 0.000000, 0.000000, 0.007259) 32 O ( 0.000000, 0.000000, 0.007260) 33 O ( 0.000000, 0.000000, 0.001607) 34 O ( 0.000000, 0.000000, -0.006511) 35 O ( 0.000000, 0.000000, 0.000086) 36 O ( 0.000000, 0.000000, 0.000044) 37 O ( 0.000000, 0.000000, 0.035441) 38 O ( 0.000000, 0.000000, 0.020832) 39 O ( 0.000000, 0.000000, -0.003325) 40 O ( 0.000000, 0.000000, -0.003071) 41 O ( 0.000000, 0.000000, 0.015330) 42 O ( 0.000000, 0.000000, 0.015117) 43 O ( 0.000000, 0.000000, -0.135012) 44 O ( 0.000000, 0.000000, -0.134692) 45 O ( 0.000000, 0.000000, -0.134562) 46 Ru ( 0.000000, 0.000000, 0.132778) 47 Ru ( 0.000000, 0.000000, -0.565986) 48 Ru ( 0.000000, 0.000000, 0.055882) 49 Ru ( 0.000000, 0.000000, -0.035294) 50 Ru ( 0.000000, 0.000000, -0.053885) 51 Ru ( 0.000000, 0.000000, 0.090125) 52 Ru ( 0.000000, 0.000000, -0.057364) 53 Ru ( 0.000000, 0.000000, 0.131648) 54 Ru ( 0.000000, 0.000000, -0.530539) 55 Ru ( 0.000000, 0.000000, 0.056449) 56 Ru ( 0.000000, 0.000000, -0.015348) 57 Ru ( 0.000000, 0.000000, -0.053299) 58 Ru ( 0.000000, 0.000000, 0.111946) 59 Ru ( 0.000000, 0.000000, -0.055728) 60 Ru ( 0.000000, 0.000000, 0.096556) 61 Ru ( 0.000000, 0.000000, -0.532502) 62 Ru ( 0.000000, 0.000000, 0.037048) 63 Ru ( 0.000000, 0.000000, -0.015393) 64 Ru ( 0.000000, 0.000000, -0.028429) 65 Ru ( 0.000000, 0.000000, 0.120637) 66 Ru ( 0.000000, 0.000000, -0.065535) 67 O ( 0.000000, 0.000000, -0.051340) 68 O ( 0.000000, 0.000000, -0.032545) 69 O ( 0.000000, 0.000000, -0.034002) 70 O ( 0.000000, 0.000000, 0.004066) 71 Ni ( 0.000000, 0.000000, 0.650312) 72 Ni ( 0.000000, 0.000000, 0.648916) 73 Ni ( 0.000000, 0.000000, 0.045085) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +381.472203 Potential: -537.780762 External: +0.000000 XC: -385.341121 Entropy (-ST): -1.758264 Local: +24.449696 -------------------------- Free energy: -518.958247 Extrapolated: -518.079115 Dipole-layer corrected work functions: 5.653812, 6.820423 eV Spin contamination: 3.065216 electrons Fermi level: -6.23712 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34845 0.25092 -6.28391 0.20497 0 341 -6.29610 0.21444 -6.27405 0.19710 0 342 -6.23601 0.16574 -6.26075 0.18627 0 343 -6.19815 0.13460 -6.20339 0.13883 1 340 -6.36934 0.26318 -6.27836 0.20056 1 341 -6.24169 0.17048 -6.26864 0.19272 1 342 -6.16515 0.10915 -6.20118 0.13704 1 343 -6.15929 0.10490 -6.15275 0.10026 No gap Forces in eV/Ang: 0 O 0.00024 -0.02550 -0.36865 1 O 0.00027 -0.00510 0.41685 2 O -0.47879 -0.00022 -0.67273 3 O 0.47885 -0.00011 -0.67282 4 O -0.00063 -0.02980 0.00670 5 O -0.00202 -0.03709 0.30317 6 O -0.03609 -0.00020 -0.05817 7 O 0.03613 -0.00075 -0.05852 8 O -0.03210 -0.01234 0.04196 9 O 0.00330 0.02730 -0.06999 10 O -0.06497 -0.00031 -0.00841 11 O 0.06302 -0.00359 -0.01830 12 O 0.01219 0.03803 -0.02112 13 O 0.02172 -0.00322 -0.07359 14 O 0.00019 0.02292 -0.36897 15 O 0.00069 0.00681 0.41565 16 O -0.47490 -0.00511 -0.67041 17 O 0.47497 -0.00504 -0.67027 18 O -0.00151 0.02149 0.01099 19 O -0.00172 0.02259 0.30059 20 O -0.04339 0.00563 -0.06215 21 O 0.04262 0.00541 -0.06461 22 O -0.03866 0.02370 0.02157 23 O 0.00334 -0.03052 -0.09832 24 O -0.01662 0.00661 -0.01734 25 O 0.01234 0.01032 -0.02406 26 O 0.00848 -0.03467 -0.01803 27 O 0.03199 -0.05597 -0.00693 28 O -0.03795 -0.03927 -0.02741 29 O -0.00016 -0.00095 -0.42622 30 O 0.00093 -0.00070 0.37292 31 O -0.47532 0.00519 -0.67061 32 O 0.47529 0.00504 -0.67054 33 O -0.00203 -0.00050 -0.00777 34 O -0.00083 -0.00782 0.82575 35 O -0.04200 -0.00782 -0.06424 36 O 0.04138 -0.00712 -0.06570 37 O -0.00717 -0.00408 -0.08208 38 O 0.01003 -0.00145 0.07664 39 O -0.00628 0.00378 -0.02246 40 O 0.00279 0.00174 -0.02838 41 O 0.02299 0.01909 -0.02881 42 O -0.01808 0.04429 -0.03451 43 O 0.00012 0.00116 1.49772 44 O 0.00017 -0.00114 1.49724 45 O 0.00012 0.00047 1.49588 46 Ru -0.00001 -0.00642 1.66037 47 Ru -0.00023 0.00069 -2.43437 48 Ru -0.00076 0.02813 0.47189 49 Ru -0.00094 0.00063 -0.45417 50 Ru 0.00029 -0.06571 -0.11588 51 Ru 0.00326 -0.00358 -0.10331 52 Ru 0.00597 -0.11267 0.00851 53 Ru -0.00002 0.00633 1.66029 54 Ru -0.00072 0.00381 -2.40300 55 Ru -0.00206 -0.03519 0.47636 56 Ru 0.00043 0.15647 -0.22319 57 Ru 0.00111 0.07864 -0.11302 58 Ru 0.00134 0.01823 0.04693 59 Ru -0.00069 0.12515 0.00055 60 Ru -0.00002 0.00000 1.67915 61 Ru -0.00036 -0.00466 -2.40563 62 Ru -0.00270 0.00107 0.53431 63 Ru 0.00007 -0.15255 -0.22239 64 Ru -0.00509 0.00591 -0.10410 65 Ru -0.00013 -0.01446 0.05023 66 Ru 0.00039 -0.00208 -0.10627 67 O 0.02977 0.00067 -0.06445 68 O 0.03154 -0.06880 0.02104 69 O -0.01387 0.06804 0.02552 70 O -0.00827 0.00977 -0.05125 71 Ni 0.00150 0.17219 0.04879 72 Ni 0.00049 -0.17731 0.04212 73 Ni -0.00349 -0.00559 -0.02508 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O Ru Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196949 -0.009746 20.169872 ( 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 -0.010130 0.082159 23.263289 ( 0.0000, 0.0000, 0.0000) 9 O 3.196558 -0.000603 22.699295 ( 0.0000, 0.0000, 0.0000) 10 O 1.258280 1.551346 21.361804 ( 0.0000, 0.0000, 0.0000) 11 O 5.134512 1.551650 21.359268 ( 0.0000, 0.0000, 0.0000) 12 O -0.003348 0.008050 25.682519 ( 0.0000, 0.0000, 0.0000) 13 O 4.404185 1.553247 24.588370 ( 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 3.196585 3.115877 20.171085 ( 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 -0.008472 3.019313 23.261317 ( 0.0000, 0.0000, 0.0000) 23 O 3.196384 3.105095 22.692998 ( 0.0000, 0.0000, 0.0000) 24 O 1.238350 4.670548 21.439784 ( 0.0000, 0.0000, 0.0000) 25 O 5.154612 4.671459 21.439061 ( 0.0000, 0.0000, 0.0000) 26 O -0.002753 3.098083 25.681816 ( 0.0000, 0.0000, 0.0000) 27 O 4.433003 4.651746 24.619803 ( 0.0000, 0.0000, 0.0000) 28 O 1.955534 4.650668 24.614652 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196319 6.216515 20.179797 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002187 6.216227 23.475386 ( 0.0000, 0.0000, 0.0000) 38 O 3.196221 6.216443 22.691707 ( 0.0000, 0.0000, 0.0000) 39 O 1.238947 7.760314 21.440424 ( 0.0000, 0.0000, 0.0000) 40 O 5.153745 7.759235 21.439146 ( 0.0000, 0.0000, 0.0000) 41 O 4.430960 7.772747 24.630826 ( 0.0000, 0.0000, 0.0000) 42 O 1.956519 7.777046 24.624719 ( 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 -0.001062 -0.000105 21.414393 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196982 1.551917 21.453271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192655 -0.005078 24.903409 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001005 3.104047 21.414049 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196548 4.657496 21.458041 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193602 3.107870 24.900074 ( 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 -0.001155 6.215563 21.502785 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196777 7.775762 21.459269 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194017 6.212998 24.870002 ( 0.0000, 0.0000, 0.0000) 67 O 3.186137 6.201058 26.565856 ( 0.0000, 0.0000, 0.0000) 68 O 3.189379 3.132013 26.581909 ( 0.0000, 0.0000, 0.0000) 69 O 3.198697 -0.019586 26.585451 ( 0.0000, 0.0000, 0.0000) 70 O 1.982309 1.550476 24.587488 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.004052 7.875913 24.547478 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002924 4.554651 24.545318 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004160 1.551971 24.546699 ( 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 14:42:46 -2.49 +inf -518.190853 3 1 -0.0518 iter: 2 14:43:49 -2.27 -2.51 -533.099130 3 1 +1.5680 iter: 3 14:44:53 -2.54 -1.54 -519.451184 4 1 +1.9983 iter: 4 14:45:56 -2.72 -2.06 -518.167571 3 1 +1.4420 iter: 5 14:47:00 -3.31 -2.60 -518.191141 3 1 +1.2612 iter: 6 14:48:04 -3.69 -2.61 -518.208605 2 1 +1.2278 iter: 7 14:49:08 -3.63 -2.60 -518.074705 3 1 +0.6027 iter: 8 14:50:12 -4.00 -2.72 -518.089625 3 1 +0.5350 iter: 9 14:51:16 -4.32 -3.05 -518.085869 3 1 +0.5275 iter: 10 14:52:19 -4.66 -3.23 -518.090242 2 1 +0.5445 iter: 11 14:53:23 -4.76 -3.25 -518.088159 3 1 +0.5732 iter: 12 14:54:27 -4.32 -3.26 -518.167025 2 1 +0.0949 iter: 13 14:55:31 -3.91 -2.54 -518.117331 2 1 +0.4668 iter: 14 14:56:35 -4.61 -2.97 -518.094660 2 1 +0.4866 iter: 15 14:57:39 -5.20 -3.35 -518.087632 2 1 +0.4630 iter: 16 14:58:42 -5.29 -3.51 -518.082085 2 1 +0.3765 iter: 17 14:59:46 -5.37 -3.41 -518.081069 2 1 +0.3521 iter: 18 15:00:52 -5.52 -3.41 -518.088093 3 1 +0.4106 iter: 19 15:02:00 -5.64 -3.72 -518.084002 2 1 +0.4151 iter: 20 15:03:04 -6.16 -3.82 -518.086068 2 1 +0.4393 iter: 21 15:04:08 -6.29 -3.87 -518.085967 2 1 +0.4397 iter: 22 15:05:12 -6.14 -3.95 -518.086168 2 1 +0.4443 iter: 23 15:06:15 -6.27 -3.98 -518.084736 2 1 +0.4291 iter: 24 15:07:19 -6.51 -4.08 -518.084508 2 1 +0.4260 iter: 25 15:08:22 -6.87 -4.06 -518.085861 2 1 +0.4367 iter: 26 15:09:25 -6.60 -4.15 -518.084622 2 1 +0.4348 iter: 27 15:10:29 -6.64 -4.21 -518.085451 2 1 +0.4359 iter: 28 15:11:33 -6.77 -4.38 -518.085513 2 1 +0.4418 iter: 29 15:12:37 -7.18 -4.50 -518.085272 2 1 +0.4388 iter: 30 15:13:40 -7.34 -4.42 -518.085279 2 1 +0.4394 iter: 31 15:14:44 -7.08 -4.51 -518.086942 2 1 +0.4520 iter: 32 15:15:47 -7.06 -4.29 -518.085561 2 1 +0.4458 iter: 33 15:16:51 -7.62 -4.65 -518.085502 2 1 +0.4431 Converged after 33 iterations. Dipole moment: (-53.399232, -51.454280, -0.382342) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.440792) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005631) 1 O ( 0.000000, 0.000000, -0.020863) 2 O ( 0.000000, 0.000000, 0.009018) 3 O ( 0.000000, 0.000000, 0.009039) 4 O ( 0.000000, 0.000000, 0.001823) 5 O ( 0.000000, 0.000000, -0.002390) 6 O ( 0.000000, 0.000000, 0.000875) 7 O ( 0.000000, 0.000000, 0.000853) 8 O ( 0.000000, 0.000000, 0.094866) 9 O ( 0.000000, 0.000000, 0.015052) 10 O ( 0.000000, 0.000000, -0.003234) 11 O ( 0.000000, 0.000000, -0.002912) 12 O ( 0.000000, 0.000000, 0.148851) 13 O ( 0.000000, 0.000000, 0.004081) 14 O ( 0.000000, 0.000000, 0.005551) 15 O ( 0.000000, 0.000000, -0.020842) 16 O ( 0.000000, 0.000000, 0.008461) 17 O ( 0.000000, 0.000000, 0.008465) 18 O ( 0.000000, 0.000000, 0.001412) 19 O ( 0.000000, 0.000000, -0.002399) 20 O ( 0.000000, 0.000000, 0.000229) 21 O ( 0.000000, 0.000000, 0.000171) 22 O ( 0.000000, 0.000000, 0.095171) 23 O ( 0.000000, 0.000000, 0.014717) 24 O ( 0.000000, 0.000000, -0.003299) 25 O ( 0.000000, 0.000000, -0.003011) 26 O ( 0.000000, 0.000000, 0.150761) 27 O ( 0.000000, 0.000000, 0.014935) 28 O ( 0.000000, 0.000000, 0.014874) 29 O ( 0.000000, 0.000000, 0.004624) 30 O ( 0.000000, 0.000000, -0.020049) 31 O ( 0.000000, 0.000000, 0.008491) 32 O ( 0.000000, 0.000000, 0.008495) 33 O ( 0.000000, 0.000000, 0.001858) 34 O ( 0.000000, 0.000000, -0.006852) 35 O ( 0.000000, 0.000000, 0.000215) 36 O ( 0.000000, 0.000000, 0.000162) 37 O ( 0.000000, 0.000000, 0.034765) 38 O ( 0.000000, 0.000000, 0.020416) 39 O ( 0.000000, 0.000000, -0.003235) 40 O ( 0.000000, 0.000000, -0.002922) 41 O ( 0.000000, 0.000000, 0.015569) 42 O ( 0.000000, 0.000000, 0.015332) 43 O ( 0.000000, 0.000000, -0.128506) 44 O ( 0.000000, 0.000000, -0.128163) 45 O ( 0.000000, 0.000000, -0.128882) 46 Ru ( 0.000000, 0.000000, 0.150020) 47 Ru ( 0.000000, 0.000000, -0.533945) 48 Ru ( 0.000000, 0.000000, 0.056671) 49 Ru ( 0.000000, 0.000000, -0.037644) 50 Ru ( 0.000000, 0.000000, -0.055470) 51 Ru ( 0.000000, 0.000000, 0.085635) 52 Ru ( 0.000000, 0.000000, -0.054196) 53 Ru ( 0.000000, 0.000000, 0.148720) 54 Ru ( 0.000000, 0.000000, -0.508099) 55 Ru ( 0.000000, 0.000000, 0.057342) 56 Ru ( 0.000000, 0.000000, -0.018588) 57 Ru ( 0.000000, 0.000000, -0.054958) 58 Ru ( 0.000000, 0.000000, 0.113095) 59 Ru ( 0.000000, 0.000000, -0.052716) 60 Ru ( 0.000000, 0.000000, 0.117303) 61 Ru ( 0.000000, 0.000000, -0.510027) 62 Ru ( 0.000000, 0.000000, 0.039918) 63 Ru ( 0.000000, 0.000000, -0.018625) 64 Ru ( 0.000000, 0.000000, -0.026317) 65 Ru ( 0.000000, 0.000000, 0.122161) 66 Ru ( 0.000000, 0.000000, -0.063904) 67 O ( 0.000000, 0.000000, -0.051141) 68 O ( 0.000000, 0.000000, -0.030852) 69 O ( 0.000000, 0.000000, -0.032178) 70 O ( 0.000000, 0.000000, 0.004186) 71 Ni ( 0.000000, 0.000000, 0.655422) 72 Ni ( 0.000000, 0.000000, 0.652994) 73 Ni ( 0.000000, 0.000000, 0.053599) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +381.097757 Potential: -537.436608 External: +0.000000 XC: -385.319116 Entropy (-ST): -1.760560 Local: +24.452745 -------------------------- Free energy: -518.965782 Extrapolated: -518.085502 Dipole-layer corrected work functions: 5.656421, 6.816414 eV Spin contamination: 2.973781 electrons Fermi level: -6.23642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34962 0.25207 -6.27971 0.20219 0 341 -6.29908 0.21724 -6.26869 0.19333 0 342 -6.23807 0.16804 -6.25910 0.18548 0 343 -6.19570 0.13320 -6.20325 0.13927 1 340 -6.37403 0.26612 -6.27552 0.19884 1 341 -6.24462 0.17350 -6.26055 0.18668 1 342 -6.16871 0.11231 -6.19328 0.13126 1 343 -6.16154 0.10703 -6.15073 0.09933 No gap Forces in eV/Ang: 0 O 0.00029 -0.02266 -0.36548 1 O 0.00036 -0.00331 0.41661 2 O -0.47214 -0.00023 -0.67185 3 O 0.47224 -0.00014 -0.67198 4 O -0.00128 -0.01920 -0.00329 5 O -0.00189 -0.04336 0.26337 6 O -0.03969 -0.00032 -0.05137 7 O 0.03971 -0.00082 -0.05159 8 O -0.03565 -0.00326 -0.09958 9 O 0.00380 0.00982 -0.09349 10 O -0.00681 0.00257 -0.03173 11 O 0.00642 -0.00226 -0.04353 12 O 0.00565 0.09400 0.06956 13 O -0.04292 0.00265 -0.04555 14 O 0.00023 0.01999 -0.36573 15 O 0.00077 0.00530 0.41523 16 O -0.46995 -0.00478 -0.66974 17 O 0.46999 -0.00468 -0.66959 18 O -0.00155 0.01700 0.00260 19 O -0.00172 0.02877 0.26147 20 O -0.04250 0.00535 -0.05992 21 O 0.04161 0.00498 -0.06237 22 O -0.04502 0.00280 -0.09194 23 O 0.00433 -0.00869 -0.10641 24 O 0.02050 0.01823 -0.02951 25 O -0.02176 0.02029 -0.03899 26 O 0.00674 -0.10201 0.06201 27 O 0.00078 -0.02837 -0.01135 28 O 0.00063 -0.02372 -0.01294 29 O -0.00018 -0.00069 -0.42512 30 O 0.00096 -0.00102 0.37877 31 O -0.47033 0.00492 -0.67001 32 O 0.47029 0.00473 -0.66993 33 O -0.00255 0.00046 -0.01173 34 O -0.00110 -0.00680 0.80830 35 O -0.04075 -0.00779 -0.06252 36 O 0.04003 -0.00695 -0.06403 37 O -0.01157 0.00001 -0.01777 38 O 0.00619 -0.00526 0.10400 39 O 0.01611 -0.00932 -0.03348 40 O -0.01967 -0.00984 -0.04256 41 O 0.00091 0.02816 -0.01750 42 O -0.00426 0.03773 -0.02929 43 O 0.00015 -0.00011 1.48617 44 O 0.00018 0.00024 1.48549 45 O 0.00011 0.00052 1.48377 46 Ru -0.00003 -0.00586 1.65673 47 Ru -0.00033 0.00077 -2.43685 48 Ru -0.00092 0.01560 0.46065 49 Ru -0.00137 0.00106 -0.47146 50 Ru 0.00010 0.04225 0.07690 51 Ru 0.00188 -0.00851 -0.00678 52 Ru 0.00826 0.09887 0.02791 53 Ru -0.00005 0.00575 1.65647 54 Ru -0.00067 0.00207 -2.41260 55 Ru -0.00223 -0.02437 0.46600 56 Ru 0.00057 0.16058 -0.24375 57 Ru -0.00004 -0.03605 0.06257 58 Ru 0.00075 0.02020 0.00153 59 Ru 0.00360 -0.10298 0.02888 60 Ru -0.00005 0.00003 1.67542 61 Ru -0.00038 -0.00299 -2.41564 62 Ru -0.00279 0.00170 0.53421 63 Ru 0.00021 -0.15721 -0.24311 64 Ru -0.00084 0.00891 -0.00834 65 Ru 0.00023 -0.01577 0.00897 66 Ru 0.00148 0.00110 -0.06768 67 O 0.01966 -0.00219 -0.08790 68 O 0.02914 -0.06631 -0.01895 69 O -0.00906 0.07041 -0.02106 70 O 0.04130 0.00990 -0.04034 71 Ni 0.00278 -0.00400 -0.05579 72 Ni -0.00164 -0.00501 -0.05656 73 Ni 0.00057 0.00637 -0.05747 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O Ru Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196926 -0.010315 20.170109 ( 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 -0.010950 0.081974 23.262503 ( 0.0000, 0.0000, 0.0000) 9 O 3.196645 -0.000144 22.697333 ( 0.0000, 0.0000, 0.0000) 10 O 1.257440 1.551377 21.361309 ( 0.0000, 0.0000, 0.0000) 11 O 5.135315 1.551580 21.358502 ( 0.0000, 0.0000, 0.0000) 12 O -0.003131 0.009733 25.683165 ( 0.0000, 0.0000, 0.0000) 13 O 4.403806 1.553243 24.586941 ( 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 3.196550 3.116322 20.171438 ( 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 -0.009493 3.019626 23.260395 ( 0.0000, 0.0000, 0.0000) 23 O 3.196478 3.104623 22.690590 ( 0.0000, 0.0000, 0.0000) 24 O 1.238438 4.670862 21.439208 ( 0.0000, 0.0000, 0.0000) 25 O 5.154455 4.671842 21.438281 ( 0.0000, 0.0000, 0.0000) 26 O -0.002565 3.096332 25.682395 ( 0.0000, 0.0000, 0.0000) 27 O 4.433357 4.650745 24.619551 ( 0.0000, 0.0000, 0.0000) 28 O 1.955130 4.649901 24.614152 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196259 6.216516 20.179751 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002423 6.216179 23.474166 ( 0.0000, 0.0000, 0.0000) 38 O 3.196412 6.216355 22.694057 ( 0.0000, 0.0000, 0.0000) 39 O 1.239102 7.760238 21.439739 ( 0.0000, 0.0000, 0.0000) 40 O 5.153502 7.759129 21.438270 ( 0.0000, 0.0000, 0.0000) 41 O 4.431220 7.773348 24.630240 ( 0.0000, 0.0000, 0.0000) 42 O 1.956282 7.778053 24.623917 ( 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 -0.001055 -0.000338 21.414013 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197044 1.551769 21.451823 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192827 -0.005059 24.904007 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000991 3.104503 21.413520 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196572 4.658062 21.458408 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193633 3.107945 24.900649 ( 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 -0.001223 6.215744 21.501463 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196778 7.775292 21.459767 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194032 6.212982 24.868020 ( 0.0000, 0.0000, 0.0000) 67 O 3.186735 6.201038 26.563860 ( 0.0000, 0.0000, 0.0000) 68 O 3.190120 3.130341 26.581741 ( 0.0000, 0.0000, 0.0000) 69 O 3.198420 -0.017860 26.585360 ( 0.0000, 0.0000, 0.0000) 70 O 1.982828 1.550714 24.586371 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003998 7.877824 24.547320 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002938 4.552565 24.545069 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004191 1.551989 24.545813 ( 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 15:19:25 -3.60 +inf -518.358435 2 1 +1.0896 iter: 2 15:20:29 -2.21 -2.42 -547.881391 3 1 +0.7505 iter: 3 15:21:33 -2.27 -1.39 -518.046423 4 1 +0.7664 iter: 4 15:22:36 -3.06 -2.90 -518.113723 3 1 +0.7042 iter: 5 15:23:40 -3.61 -2.95 -518.100419 3 1 +0.4886 iter: 6 15:24:44 -3.97 -3.08 -518.087271 3 1 +0.3895 iter: 7 15:25:48 -4.43 -3.24 -518.094115 2 1 +0.2813 iter: 8 15:26:52 -4.74 -2.96 -518.088084 2 1 +0.2821 iter: 9 15:27:55 -4.74 -3.13 -518.092679 2 1 +0.4234 iter: 10 15:28:59 -4.99 -3.42 -518.087136 3 1 +0.3833 iter: 11 15:30:03 -5.49 -3.35 -518.089542 2 1 +0.4295 iter: 12 15:31:06 -5.68 -4.10 -518.089496 2 1 +0.4577 iter: 13 15:32:10 -5.82 -4.07 -518.090194 2 1 +0.4663 iter: 14 15:33:13 -6.03 -4.08 -518.088001 2 1 +0.4552 iter: 15 15:34:17 -6.44 -4.14 -518.090018 2 1 +0.4661 iter: 16 15:35:20 -6.80 -4.21 -518.088810 2 1 +0.4571 iter: 17 15:36:24 -7.43 -4.26 -518.089044 2 1 +0.4587 Converged after 17 iterations. Dipole moment: (-53.302042, -51.702125, -0.381483) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.458125) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005937) 1 O ( 0.000000, 0.000000, -0.021022) 2 O ( 0.000000, 0.000000, 0.009614) 3 O ( 0.000000, 0.000000, 0.009636) 4 O ( 0.000000, 0.000000, 0.001729) 5 O ( 0.000000, 0.000000, -0.002596) 6 O ( 0.000000, 0.000000, 0.000892) 7 O ( 0.000000, 0.000000, 0.000866) 8 O ( 0.000000, 0.000000, 0.096074) 9 O ( 0.000000, 0.000000, 0.014889) 10 O ( 0.000000, 0.000000, -0.003216) 11 O ( 0.000000, 0.000000, -0.002868) 12 O ( 0.000000, 0.000000, 0.146927) 13 O ( 0.000000, 0.000000, 0.003990) 14 O ( 0.000000, 0.000000, 0.005857) 15 O ( 0.000000, 0.000000, -0.021002) 16 O ( 0.000000, 0.000000, 0.009101) 17 O ( 0.000000, 0.000000, 0.009106) 18 O ( 0.000000, 0.000000, 0.001312) 19 O ( 0.000000, 0.000000, -0.002602) 20 O ( 0.000000, 0.000000, 0.000244) 21 O ( 0.000000, 0.000000, 0.000182) 22 O ( 0.000000, 0.000000, 0.096291) 23 O ( 0.000000, 0.000000, 0.014568) 24 O ( 0.000000, 0.000000, -0.003276) 25 O ( 0.000000, 0.000000, -0.002959) 26 O ( 0.000000, 0.000000, 0.148679) 27 O ( 0.000000, 0.000000, 0.014981) 28 O ( 0.000000, 0.000000, 0.014908) 29 O ( 0.000000, 0.000000, 0.004975) 30 O ( 0.000000, 0.000000, -0.020235) 31 O ( 0.000000, 0.000000, 0.009134) 32 O ( 0.000000, 0.000000, 0.009139) 33 O ( 0.000000, 0.000000, 0.001880) 34 O ( 0.000000, 0.000000, -0.007066) 35 O ( 0.000000, 0.000000, 0.000230) 36 O ( 0.000000, 0.000000, 0.000172) 37 O ( 0.000000, 0.000000, 0.035336) 38 O ( 0.000000, 0.000000, 0.020324) 39 O ( 0.000000, 0.000000, -0.003211) 40 O ( 0.000000, 0.000000, -0.002872) 41 O ( 0.000000, 0.000000, 0.015610) 42 O ( 0.000000, 0.000000, 0.015368) 43 O ( 0.000000, 0.000000, -0.130121) 44 O ( 0.000000, 0.000000, -0.129752) 45 O ( 0.000000, 0.000000, -0.130792) 46 Ru ( 0.000000, 0.000000, 0.157039) 47 Ru ( 0.000000, 0.000000, -0.536850) 48 Ru ( 0.000000, 0.000000, 0.057698) 49 Ru ( 0.000000, 0.000000, -0.038815) 50 Ru ( 0.000000, 0.000000, -0.055071) 51 Ru ( 0.000000, 0.000000, 0.082628) 52 Ru ( 0.000000, 0.000000, -0.051337) 53 Ru ( 0.000000, 0.000000, 0.155673) 54 Ru ( 0.000000, 0.000000, -0.513677) 55 Ru ( 0.000000, 0.000000, 0.058356) 56 Ru ( 0.000000, 0.000000, -0.020257) 57 Ru ( 0.000000, 0.000000, -0.054588) 58 Ru ( 0.000000, 0.000000, 0.112179) 59 Ru ( 0.000000, 0.000000, -0.049933) 60 Ru ( 0.000000, 0.000000, 0.126363) 61 Ru ( 0.000000, 0.000000, -0.515741) 62 Ru ( 0.000000, 0.000000, 0.041356) 63 Ru ( 0.000000, 0.000000, -0.020295) 64 Ru ( 0.000000, 0.000000, -0.023101) 65 Ru ( 0.000000, 0.000000, 0.121046) 66 Ru ( 0.000000, 0.000000, -0.062377) 67 O ( 0.000000, 0.000000, -0.050526) 68 O ( 0.000000, 0.000000, -0.029530) 69 O ( 0.000000, 0.000000, -0.030808) 70 O ( 0.000000, 0.000000, 0.004105) 71 Ni ( 0.000000, 0.000000, 0.658084) 72 Ni ( 0.000000, 0.000000, 0.655147) 73 Ni ( 0.000000, 0.000000, 0.055630) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +381.546509 Potential: -537.814117 External: +0.000000 XC: -385.387416 Entropy (-ST): -1.758589 Local: +24.445275 -------------------------- Free energy: -518.968338 Extrapolated: -518.089044 Dipole-layer corrected work functions: 5.656210, 6.813598 eV Spin contamination: 2.980524 electrons Fermi level: -6.23490 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34776 0.25186 -6.27787 0.20193 0 341 -6.29843 0.21789 -6.26582 0.19223 0 342 -6.23579 0.16740 -6.25820 0.18600 0 343 -6.19410 0.13313 -6.20276 0.14011 1 340 -6.37342 0.26660 -6.27377 0.19865 1 341 -6.24418 0.17439 -6.25795 0.18578 1 342 -6.16790 0.11283 -6.19083 0.13052 1 343 -6.16069 0.10751 -6.14788 0.09840 No gap Forces in eV/Ang: 0 O 0.00029 -0.02221 -0.36398 1 O 0.00038 -0.00180 0.41995 2 O -0.47333 -0.00024 -0.67121 3 O 0.47344 -0.00015 -0.67135 4 O -0.00221 -0.01488 0.00122 5 O -0.00210 -0.04412 0.27060 6 O -0.04054 -0.00031 -0.05141 7 O 0.04060 -0.00081 -0.05156 8 O -0.03694 -0.00988 -0.06665 9 O 0.00565 0.00883 -0.16082 10 O -0.01101 0.00090 -0.04044 11 O 0.00691 -0.00728 -0.05901 12 O 0.00771 0.09944 0.03001 13 O -0.03572 -0.00038 -0.05700 14 O 0.00023 0.01980 -0.36425 15 O 0.00079 0.00393 0.41863 16 O -0.47134 -0.00462 -0.66935 17 O 0.47137 -0.00451 -0.66918 18 O -0.00226 0.01224 0.00825 19 O -0.00223 0.03037 0.26941 20 O -0.04341 0.00561 -0.06133 21 O 0.04250 0.00518 -0.06381 22 O -0.04763 0.01687 -0.05818 23 O 0.00559 -0.00322 -0.16752 24 O 0.01829 0.02102 -0.03930 25 O -0.02388 0.02677 -0.05423 26 O 0.00820 -0.11000 0.02048 27 O 0.00143 -0.06404 -0.01294 28 O -0.00269 -0.05753 -0.01178 29 O -0.00026 -0.00069 -0.42348 30 O 0.00096 -0.00113 0.38275 31 O -0.47175 0.00477 -0.66963 32 O 0.47171 0.00458 -0.66953 33 O -0.00407 -0.00078 -0.01671 34 O -0.00078 -0.00592 0.82293 35 O -0.04154 -0.00808 -0.06416 36 O 0.04076 -0.00719 -0.06574 37 O -0.01516 0.00100 -0.06762 38 O 0.00752 -0.00701 0.18224 39 O 0.01595 -0.01110 -0.04422 40 O -0.02248 -0.01393 -0.05811 41 O 0.00082 0.06178 -0.01733 42 O -0.00750 0.07663 -0.03259 43 O 0.00017 -0.00039 1.48243 44 O 0.00019 0.00053 1.48177 45 O 0.00011 0.00054 1.47940 46 Ru -0.00003 -0.00562 1.65474 47 Ru -0.00038 0.00081 -2.43006 48 Ru -0.00106 0.01098 0.45957 49 Ru -0.00161 0.00082 -0.46968 50 Ru -0.00094 0.04157 0.05830 51 Ru 0.00217 -0.00431 0.02319 52 Ru 0.00394 0.09084 0.01199 53 Ru -0.00005 0.00551 1.65444 54 Ru -0.00066 0.00154 -2.40806 55 Ru -0.00236 -0.02046 0.46496 56 Ru 0.00061 0.15989 -0.24416 57 Ru -0.00070 -0.03765 0.04978 58 Ru 0.00146 -0.00005 -0.01169 59 Ru 0.00339 -0.09703 0.01660 60 Ru -0.00005 0.00004 1.67349 61 Ru -0.00041 -0.00250 -2.41138 62 Ru -0.00296 0.00192 0.53735 63 Ru 0.00029 -0.15588 -0.24345 64 Ru -0.00070 0.00361 0.01167 65 Ru 0.00088 0.00187 -0.00801 66 Ru 0.00294 0.00485 -0.05176 67 O 0.02507 -0.00224 -0.08857 68 O 0.03717 -0.09347 -0.00745 69 O -0.01257 0.10196 -0.00837 70 O 0.04262 0.01657 -0.05805 71 Ni 0.00232 -0.00998 -0.06320 72 Ni -0.00274 0.00274 -0.06332 73 Ni -0.00179 0.00551 -0.05387 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196829 -0.011092 20.170643 ( 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 -0.012648 0.081401 23.260940 ( 0.0000, 0.0000, 0.0000) 9 O 3.196911 0.000499 22.690000 ( 0.0000, 0.0000, 0.0000) 10 O 1.256274 1.551390 21.359657 ( 0.0000, 0.0000, 0.0000) 11 O 5.136251 1.551217 21.355978 ( 0.0000, 0.0000, 0.0000) 12 O -0.002687 0.013903 25.683554 ( 0.0000, 0.0000, 0.0000) 13 O 4.402686 1.553157 24.583933 ( 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 3.196447 3.116910 20.172273 ( 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 -0.011676 3.020671 23.258927 ( 0.0000, 0.0000, 0.0000) 23 O 3.196734 3.104220 22.682860 ( 0.0000, 0.0000, 0.0000) 24 O 1.238924 4.671741 21.437477 ( 0.0000, 0.0000, 0.0000) 25 O 5.153660 4.673014 21.435859 ( 0.0000, 0.0000, 0.0000) 26 O -0.002148 3.091777 25.682437 ( 0.0000, 0.0000, 0.0000) 27 O 4.433721 4.647395 24.618938 ( 0.0000, 0.0000, 0.0000) 28 O 1.954624 4.646962 24.613404 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196063 6.216468 20.179347 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003105 6.216180 23.470138 ( 0.0000, 0.0000, 0.0000) 38 O 3.196804 6.216057 22.702688 ( 0.0000, 0.0000, 0.0000) 39 O 1.239647 7.759855 21.437764 ( 0.0000, 0.0000, 0.0000) 40 O 5.152641 7.758593 21.435657 ( 0.0000, 0.0000, 0.0000) 41 O 4.431471 7.776238 24.629245 ( 0.0000, 0.0000, 0.0000) 42 O 1.955821 7.781809 24.622263 ( 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 -0.001094 0.000418 21.414596 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197163 1.551627 21.451585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192981 -0.002989 24.904603 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001009 3.103995 21.413894 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196647 4.658194 21.457990 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193734 3.105766 24.901471 ( 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 -0.001299 6.215874 21.500958 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196816 7.775229 21.459471 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194146 6.213168 24.865364 ( 0.0000, 0.0000, 0.0000) 67 O 3.188040 6.200965 26.559699 ( 0.0000, 0.0000, 0.0000) 68 O 3.191918 3.125815 26.581534 ( 0.0000, 0.0000, 0.0000) 69 O 3.197768 -0.012965 26.585278 ( 0.0000, 0.0000, 0.0000) 70 O 1.984456 1.551501 24.583473 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003901 7.879231 24.545456 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003043 4.550859 24.543129 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004319 1.552118 24.543873 ( 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 15:38:59 -3.06 +inf -518.168670 3 1 +0.7072 iter: 2 15:40:03 -2.82 -2.76 -523.417509 3 1 -0.2089 iter: 3 15:41:07 -2.78 -1.68 -518.136634 3 1 +0.5326 iter: 4 15:42:11 -3.45 -2.72 -518.141657 3 1 +0.6357 iter: 5 15:43:15 -3.91 -2.97 -518.146385 3 1 +0.7139 iter: 6 15:44:19 -4.27 -2.87 -518.102583 2 1 +0.5639 iter: 7 15:45:23 -4.95 -3.50 -518.101160 2 1 +0.5239 iter: 8 15:46:26 -5.03 -3.61 -518.092354 3 1 +0.4198 iter: 9 15:47:30 -5.39 -3.30 -518.095195 2 1 +0.3931 iter: 10 15:48:34 -5.62 -3.35 -518.095637 2 1 +0.3855 iter: 11 15:49:38 -6.08 -3.41 -518.095376 2 1 +0.3863 iter: 12 15:50:42 -6.30 -3.47 -518.096991 2 1 +0.4080 iter: 13 15:51:45 -5.92 -3.64 -518.100968 2 1 +0.4565 iter: 14 15:52:49 -5.82 -3.51 -518.100708 2 1 +0.4892 iter: 15 15:53:53 -5.65 -3.48 -518.095918 2 1 +0.4775 iter: 16 15:54:57 -5.90 -3.85 -518.098500 2 1 +0.4959 iter: 17 15:56:01 -6.11 -3.69 -518.095868 2 1 +0.4931 iter: 18 15:57:05 -6.00 -3.79 -518.094968 2 1 +0.4628 iter: 19 15:58:07 -6.10 -3.77 -518.096704 2 1 +0.4750 iter: 20 15:59:11 -5.98 -4.04 -518.094007 2 1 +0.4466 iter: 21 16:00:15 -6.10 -3.73 -518.096141 2 1 +0.4641 iter: 22 16:01:19 -6.32 -4.29 -518.095761 2 1 +0.4700 iter: 23 16:02:23 -6.63 -4.43 -518.096199 2 1 +0.4773 iter: 24 16:03:27 -6.93 -4.30 -518.095677 2 1 +0.4719 iter: 25 16:04:30 -7.39 -4.54 -518.095468 2 1 +0.4677 iter: 26 16:05:34 -7.53 -4.45 -518.095910 2 1 +0.4696 Converged after 26 iterations. Dipole moment: (-53.077237, -52.579057, -0.380197) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.470965) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006190) 1 O ( 0.000000, 0.000000, -0.020933) 2 O ( 0.000000, 0.000000, 0.010174) 3 O ( 0.000000, 0.000000, 0.010201) 4 O ( 0.000000, 0.000000, 0.001619) 5 O ( 0.000000, 0.000000, -0.002763) 6 O ( 0.000000, 0.000000, 0.000957) 7 O ( 0.000000, 0.000000, 0.000920) 8 O ( 0.000000, 0.000000, 0.095860) 9 O ( 0.000000, 0.000000, 0.014557) 10 O ( 0.000000, 0.000000, -0.003406) 11 O ( 0.000000, 0.000000, -0.002983) 12 O ( 0.000000, 0.000000, 0.145500) 13 O ( 0.000000, 0.000000, 0.003874) 14 O ( 0.000000, 0.000000, 0.006110) 15 O ( 0.000000, 0.000000, -0.020908) 16 O ( 0.000000, 0.000000, 0.009765) 17 O ( 0.000000, 0.000000, 0.009773) 18 O ( 0.000000, 0.000000, 0.001184) 19 O ( 0.000000, 0.000000, -0.002767) 20 O ( 0.000000, 0.000000, 0.000293) 21 O ( 0.000000, 0.000000, 0.000215) 22 O ( 0.000000, 0.000000, 0.096003) 23 O ( 0.000000, 0.000000, 0.014315) 24 O ( 0.000000, 0.000000, -0.003290) 25 O ( 0.000000, 0.000000, -0.002867) 26 O ( 0.000000, 0.000000, 0.146716) 27 O ( 0.000000, 0.000000, 0.014793) 28 O ( 0.000000, 0.000000, 0.014687) 29 O ( 0.000000, 0.000000, 0.005362) 30 O ( 0.000000, 0.000000, -0.020153) 31 O ( 0.000000, 0.000000, 0.009801) 32 O ( 0.000000, 0.000000, 0.009809) 33 O ( 0.000000, 0.000000, 0.002093) 34 O ( 0.000000, 0.000000, -0.007279) 35 O ( 0.000000, 0.000000, 0.000277) 36 O ( 0.000000, 0.000000, 0.000203) 37 O ( 0.000000, 0.000000, 0.035024) 38 O ( 0.000000, 0.000000, 0.019784) 39 O ( 0.000000, 0.000000, -0.003218) 40 O ( 0.000000, 0.000000, -0.002793) 41 O ( 0.000000, 0.000000, 0.015389) 42 O ( 0.000000, 0.000000, 0.015137) 43 O ( 0.000000, 0.000000, -0.130932) 44 O ( 0.000000, 0.000000, -0.130515) 45 O ( 0.000000, 0.000000, -0.132171) 46 Ru ( 0.000000, 0.000000, 0.165369) 47 Ru ( 0.000000, 0.000000, -0.539206) 48 Ru ( 0.000000, 0.000000, 0.059474) 49 Ru ( 0.000000, 0.000000, -0.040049) 50 Ru ( 0.000000, 0.000000, -0.055188) 51 Ru ( 0.000000, 0.000000, 0.078973) 52 Ru ( 0.000000, 0.000000, -0.049692) 53 Ru ( 0.000000, 0.000000, 0.163911) 54 Ru ( 0.000000, 0.000000, -0.520278) 55 Ru ( 0.000000, 0.000000, 0.060114) 56 Ru ( 0.000000, 0.000000, -0.022211) 57 Ru ( 0.000000, 0.000000, -0.054743) 58 Ru ( 0.000000, 0.000000, 0.111006) 59 Ru ( 0.000000, 0.000000, -0.048255) 60 Ru ( 0.000000, 0.000000, 0.137945) 61 Ru ( 0.000000, 0.000000, -0.522664) 62 Ru ( 0.000000, 0.000000, 0.043719) 63 Ru ( 0.000000, 0.000000, -0.022238) 64 Ru ( 0.000000, 0.000000, -0.020413) 65 Ru ( 0.000000, 0.000000, 0.119206) 66 Ru ( 0.000000, 0.000000, -0.060857) 67 O ( 0.000000, 0.000000, -0.049795) 68 O ( 0.000000, 0.000000, -0.028562) 69 O ( 0.000000, 0.000000, -0.029883) 70 O ( 0.000000, 0.000000, 0.004011) 71 Ni ( 0.000000, 0.000000, 0.658497) 72 Ni ( 0.000000, 0.000000, 0.655065) 73 Ni ( 0.000000, 0.000000, 0.059240) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +382.317188 Potential: -538.440485 External: +0.000000 XC: -385.529445 Entropy (-ST): -1.757400 Local: +24.435532 -------------------------- Free energy: -518.974610 Extrapolated: -518.095910 Dipole-layer corrected work functions: 5.656034, 6.809519 eV Spin contamination: 2.992383 electrons Fermi level: -6.23278 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34473 0.25130 -6.27795 0.20368 0 341 -6.29824 0.21935 -6.26440 0.19280 0 342 -6.23156 0.16565 -6.25676 0.18655 0 343 -6.19462 0.13525 -6.20242 0.14156 1 340 -6.37090 0.26640 -6.27041 0.19766 1 341 -6.24290 0.17510 -6.25354 0.18391 1 342 -6.16583 0.11287 -6.18860 0.13044 1 343 -6.15904 0.10786 -6.14353 0.09687 No gap Forces in eV/Ang: 0 O 0.00038 -0.02119 -0.36585 1 O 0.00054 0.00115 0.41694 2 O -0.47257 -0.00021 -0.67104 3 O 0.47273 -0.00014 -0.67124 4 O -0.00308 -0.00517 -0.01556 5 O -0.00132 -0.04392 0.26011 6 O -0.04373 -0.00016 -0.04798 7 O 0.04372 -0.00059 -0.04789 8 O -0.01596 0.02620 -0.03539 9 O 0.00344 0.01003 -0.05021 10 O 0.02599 0.00175 -0.01140 11 O -0.02905 -0.00108 -0.03270 12 O 0.00261 0.05036 0.01504 13 O 0.01110 0.00043 -0.05259 14 O 0.00035 0.01869 -0.36605 15 O 0.00091 0.00104 0.41511 16 O -0.47115 -0.00432 -0.66977 17 O 0.47116 -0.00417 -0.66961 18 O -0.00215 0.00586 -0.01159 19 O -0.00175 0.03049 0.25761 20 O -0.04193 0.00575 -0.06296 21 O 0.04082 0.00516 -0.06538 22 O -0.02297 -0.02888 -0.02628 23 O -0.00294 0.00389 -0.00707 24 O 0.01228 0.00513 -0.01434 25 O -0.01787 0.00548 -0.03139 26 O 0.00580 -0.06253 0.01683 27 O -0.01837 -0.01530 -0.00365 28 O 0.01752 -0.02589 0.00885 29 O -0.00028 -0.00052 -0.42427 30 O 0.00108 -0.00130 0.38230 31 O -0.47157 0.00446 -0.67010 32 O 0.47153 0.00423 -0.67000 33 O -0.00450 0.00165 -0.04053 34 O -0.00022 -0.00571 0.79938 35 O -0.03965 -0.00863 -0.06622 36 O 0.03867 -0.00763 -0.06787 37 O -0.01595 0.00068 0.00544 38 O -0.00444 0.00038 0.10425 39 O 0.00861 -0.00047 -0.01668 40 O -0.01195 0.00001 -0.03034 41 O -0.01112 0.06049 -0.00355 42 O 0.01166 0.03916 -0.01321 43 O 0.00021 -0.00101 1.48419 44 O 0.00021 0.00120 1.48349 45 O 0.00009 0.00055 1.48160 46 Ru -0.00006 -0.00525 1.65580 47 Ru -0.00048 0.00099 -2.43005 48 Ru -0.00134 0.00248 0.46268 49 Ru -0.00201 0.00031 -0.47042 50 Ru 0.00126 -0.01746 -0.00499 51 Ru 0.00029 -0.00448 -0.08076 52 Ru 0.00563 0.03268 -0.00444 53 Ru -0.00007 0.00519 1.65548 54 Ru -0.00065 -0.00046 -2.41112 55 Ru -0.00252 -0.01234 0.47034 56 Ru 0.00055 0.15805 -0.24507 57 Ru -0.00087 0.02001 -0.00921 58 Ru 0.00001 0.10454 0.00366 59 Ru 0.00233 -0.02673 -0.01269 60 Ru -0.00006 -0.00001 1.67490 61 Ru -0.00047 -0.00064 -2.41481 62 Ru -0.00317 0.00217 0.53877 63 Ru 0.00036 -0.15437 -0.24408 64 Ru -0.00208 0.00885 -0.02887 65 Ru -0.00111 -0.10412 0.00698 66 Ru -0.00162 0.00353 -0.16127 67 O 0.01379 -0.00011 0.01590 68 O 0.02051 -0.08717 0.03007 69 O -0.00506 0.09803 0.01728 70 O -0.00612 0.00516 -0.07645 71 Ni 0.00108 0.00163 -0.02174 72 Ni -0.00035 -0.00194 -0.02153 73 Ni 0.00226 0.00287 -0.04220 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196656 -0.012340 20.170905 ( 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 -0.015107 0.081496 23.258002 ( 0.0000, 0.0000, 0.0000) 9 O 3.197280 0.001674 22.681449 ( 0.0000, 0.0000, 0.0000) 10 O 1.255318 1.551479 21.357661 ( 0.0000, 0.0000, 0.0000) 11 O 5.136924 1.550859 21.352525 ( 0.0000, 0.0000, 0.0000) 12 O -0.002088 0.019952 25.684939 ( 0.0000, 0.0000, 0.0000) 13 O 4.401721 1.553106 24.578990 ( 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 3.196283 3.117922 20.172970 ( 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 -0.014870 3.020967 23.256181 ( 0.0000, 0.0000, 0.0000) 23 O 3.196935 3.103573 22.674730 ( 0.0000, 0.0000, 0.0000) 24 O 1.239715 4.672831 21.435273 ( 0.0000, 0.0000, 0.0000) 25 O 5.152433 4.674392 21.432507 ( 0.0000, 0.0000, 0.0000) 26 O -0.001509 3.085055 25.683544 ( 0.0000, 0.0000, 0.0000) 27 O 4.433826 4.643609 24.618139 ( 0.0000, 0.0000, 0.0000) 28 O 1.954351 4.643416 24.612603 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195744 6.216478 20.178003 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004252 6.216153 23.466200 ( 0.0000, 0.0000, 0.0000) 38 O 3.197158 6.215760 22.714024 ( 0.0000, 0.0000, 0.0000) 39 O 1.240441 7.759481 21.435216 ( 0.0000, 0.0000, 0.0000) 40 O 5.151444 7.758093 21.432099 ( 0.0000, 0.0000, 0.0000) 41 O 4.431600 7.780509 24.627852 ( 0.0000, 0.0000, 0.0000) 42 O 1.955574 7.786538 24.619924 ( 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 -0.001081 0.000349 21.414642 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197317 1.551258 21.447884 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193411 -0.000454 24.905567 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001030 3.104526 21.413518 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196724 4.661614 21.458064 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193899 3.103391 24.902381 ( 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 -0.001472 6.216381 21.498589 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196815 7.771967 21.459853 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194199 6.213378 24.857322 ( 0.0000, 0.0000, 0.0000) 67 O 3.189928 6.200888 26.555076 ( 0.0000, 0.0000, 0.0000) 68 O 3.194486 3.118607 26.581927 ( 0.0000, 0.0000, 0.0000) 69 O 3.196894 -0.005147 26.585513 ( 0.0000, 0.0000, 0.0000) 70 O 1.986045 1.552440 24.578281 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003747 7.882055 24.543310 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003143 4.547634 24.540846 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004380 1.552311 24.540505 ( 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 16:08:09 -2.64 +inf -518.113225 3 1 +0.4204 iter: 2 16:09:13 -3.35 -2.98 -518.285692 3 1 +0.1512 iter: 3 16:10:17 -3.52 -2.46 -518.402447 3 1 +1.0054 iter: 4 16:11:20 -3.72 -2.44 -518.109979 3 1 +0.7573 iter: 5 16:12:24 -4.68 -3.09 -518.132087 3 1 +0.7506 iter: 6 16:13:28 -4.76 -2.95 -518.107010 3 1 +0.6361 iter: 7 16:14:32 -4.97 -3.28 -518.101076 2 1 +0.5116 iter: 8 16:15:36 -4.97 -3.63 -518.106724 3 1 +0.4722 iter: 9 16:16:39 -5.16 -3.54 -518.108969 3 1 +0.4936 iter: 10 16:17:43 -5.49 -3.41 -518.102351 2 1 +0.4242 iter: 11 16:18:47 -5.64 -3.45 -518.103506 2 1 +0.4036 iter: 12 16:19:50 -5.57 -3.48 -518.103946 2 1 +0.3621 iter: 13 16:20:54 -5.67 -3.31 -518.105245 2 1 +0.3733 iter: 14 16:21:58 -5.51 -3.47 -518.110303 3 1 +0.4073 iter: 15 16:23:02 -5.50 -3.46 -518.111428 3 1 +0.4694 iter: 16 16:24:06 -5.07 -3.36 -518.106714 2 1 +0.4617 iter: 17 16:25:10 -5.23 -3.70 -518.105328 2 1 +0.4456 iter: 18 16:26:14 -5.16 -3.79 -518.103622 2 1 +0.3356 iter: 19 16:27:18 -4.87 -3.05 -518.108676 3 1 +0.4131 iter: 20 16:28:22 -5.29 -3.59 -518.106870 3 1 +0.4612 iter: 21 16:29:26 -5.44 -3.59 -518.105645 3 1 +0.4667 iter: 22 16:30:30 -5.26 -3.81 -518.102690 2 1 +0.4437 iter: 23 16:31:33 -5.53 -3.72 -518.103465 2 1 +0.4421 iter: 24 16:32:37 -6.13 -3.84 -518.104940 2 1 +0.4558 iter: 25 16:33:41 -6.29 -4.08 -518.102409 2 1 +0.4488 iter: 26 16:34:45 -6.24 -3.92 -518.103227 2 1 +0.4322 iter: 27 16:35:46 -6.18 -3.64 -518.103524 2 1 +0.4459 iter: 28 16:36:48 -5.95 -4.06 -518.106373 2 1 +0.4750 iter: 29 16:37:49 -6.08 -3.97 -518.103120 2 1 +0.4572 iter: 30 16:38:51 -6.63 -4.09 -518.104369 2 1 +0.4605 iter: 31 16:39:53 -7.57 -4.58 -518.104167 2 1 +0.4586 Converged after 31 iterations. Dipole moment: (-52.744031, -53.851388, -0.381488) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.465378) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006371) 1 O ( 0.000000, 0.000000, -0.020959) 2 O ( 0.000000, 0.000000, 0.010572) 3 O ( 0.000000, 0.000000, 0.010606) 4 O ( 0.000000, 0.000000, 0.001337) 5 O ( 0.000000, 0.000000, -0.002907) 6 O ( 0.000000, 0.000000, 0.001018) 7 O ( 0.000000, 0.000000, 0.000967) 8 O ( 0.000000, 0.000000, 0.095192) 9 O ( 0.000000, 0.000000, 0.014306) 10 O ( 0.000000, 0.000000, -0.003607) 11 O ( 0.000000, 0.000000, -0.003087) 12 O ( 0.000000, 0.000000, 0.145896) 13 O ( 0.000000, 0.000000, 0.003940) 14 O ( 0.000000, 0.000000, 0.006295) 15 O ( 0.000000, 0.000000, -0.020925) 16 O ( 0.000000, 0.000000, 0.010293) 17 O ( 0.000000, 0.000000, 0.010304) 18 O ( 0.000000, 0.000000, 0.000925) 19 O ( 0.000000, 0.000000, -0.002916) 20 O ( 0.000000, 0.000000, 0.000326) 21 O ( 0.000000, 0.000000, 0.000227) 22 O ( 0.000000, 0.000000, 0.095326) 23 O ( 0.000000, 0.000000, 0.014183) 24 O ( 0.000000, 0.000000, -0.003368) 25 O ( 0.000000, 0.000000, -0.002811) 26 O ( 0.000000, 0.000000, 0.146578) 27 O ( 0.000000, 0.000000, 0.014789) 28 O ( 0.000000, 0.000000, 0.014642) 29 O ( 0.000000, 0.000000, 0.005667) 30 O ( 0.000000, 0.000000, -0.020214) 31 O ( 0.000000, 0.000000, 0.010331) 32 O ( 0.000000, 0.000000, 0.010341) 33 O ( 0.000000, 0.000000, 0.002552) 34 O ( 0.000000, 0.000000, -0.007428) 35 O ( 0.000000, 0.000000, 0.000310) 36 O ( 0.000000, 0.000000, 0.000214) 37 O ( 0.000000, 0.000000, 0.034550) 38 O ( 0.000000, 0.000000, 0.019206) 39 O ( 0.000000, 0.000000, -0.003287) 40 O ( 0.000000, 0.000000, -0.002754) 41 O ( 0.000000, 0.000000, 0.015326) 42 O ( 0.000000, 0.000000, 0.015060) 43 O ( 0.000000, 0.000000, -0.131888) 44 O ( 0.000000, 0.000000, -0.131438) 45 O ( 0.000000, 0.000000, -0.133970) 46 Ru ( 0.000000, 0.000000, 0.170866) 47 Ru ( 0.000000, 0.000000, -0.539784) 48 Ru ( 0.000000, 0.000000, 0.060910) 49 Ru ( 0.000000, 0.000000, -0.040518) 50 Ru ( 0.000000, 0.000000, -0.057332) 51 Ru ( 0.000000, 0.000000, 0.075683) 52 Ru ( 0.000000, 0.000000, -0.049719) 53 Ru ( 0.000000, 0.000000, 0.169337) 54 Ru ( 0.000000, 0.000000, -0.526677) 55 Ru ( 0.000000, 0.000000, 0.061550) 56 Ru ( 0.000000, 0.000000, -0.023496) 57 Ru ( 0.000000, 0.000000, -0.056975) 58 Ru ( 0.000000, 0.000000, 0.110840) 59 Ru ( 0.000000, 0.000000, -0.048204) 60 Ru ( 0.000000, 0.000000, 0.147223) 61 Ru ( 0.000000, 0.000000, -0.529389) 62 Ru ( 0.000000, 0.000000, 0.045671) 63 Ru ( 0.000000, 0.000000, -0.023507) 64 Ru ( 0.000000, 0.000000, -0.019170) 65 Ru ( 0.000000, 0.000000, 0.117653) 66 Ru ( 0.000000, 0.000000, -0.062769) 67 O ( 0.000000, 0.000000, -0.051734) 68 O ( 0.000000, 0.000000, -0.028486) 69 O ( 0.000000, 0.000000, -0.029859) 70 O ( 0.000000, 0.000000, 0.004101) 71 Ni ( 0.000000, 0.000000, 0.659446) 72 Ni ( 0.000000, 0.000000, 0.656077) 73 Ni ( 0.000000, 0.000000, 0.063963) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +382.785113 Potential: -538.820222 External: +0.000000 XC: -385.619716 Entropy (-ST): -1.755434 Local: +24.428376 -------------------------- Free energy: -518.981884 Extrapolated: -518.104167 Dipole-layer corrected work functions: 5.656544, 6.813944 eV Spin contamination: 3.018180 electrons Fermi level: -6.23524 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34567 0.25035 -6.28472 0.20708 0 341 -6.30372 0.22160 -6.26749 0.19331 0 342 -6.23350 0.16521 -6.26068 0.18775 0 343 -6.19845 0.13635 -6.20757 0.14375 1 340 -6.37297 0.26619 -6.27118 0.19629 1 341 -6.24509 0.17487 -6.25377 0.18206 1 342 -6.16781 0.11251 -6.19140 0.13070 1 343 -6.16183 0.10810 -6.14397 0.09548 No gap Forces in eV/Ang: 0 O 0.00047 -0.01985 -0.36690 1 O 0.00075 0.00599 0.41386 2 O -0.47224 -0.00021 -0.67095 3 O 0.47249 -0.00018 -0.67122 4 O -0.00400 -0.00955 -0.00603 5 O -0.00048 -0.04398 0.24896 6 O -0.04758 -0.00000 -0.04478 7 O 0.04749 -0.00034 -0.04448 8 O 0.00151 0.04110 0.01405 9 O -0.00187 -0.01120 0.02449 10 O 0.03097 0.00179 0.00070 11 O -0.03854 0.00354 -0.02598 12 O 0.00084 0.02886 -0.03044 13 O 0.05279 -0.00249 -0.02017 14 O 0.00047 0.01772 -0.36696 15 O 0.00106 -0.00390 0.41162 16 O -0.47156 -0.00343 -0.67064 17 O 0.47153 -0.00323 -0.67046 18 O -0.00246 0.01027 -0.00957 19 O -0.00137 0.03203 0.24570 20 O -0.04018 0.00567 -0.06424 21 O 0.03882 0.00484 -0.06676 22 O 0.00043 -0.04378 0.01704 23 O -0.00597 0.00691 0.03453 24 O 0.00517 0.00030 -0.00100 25 O -0.01125 -0.00405 -0.01714 26 O 0.00287 -0.03891 -0.01966 27 O -0.01527 -0.00244 0.00505 28 O 0.01318 -0.02159 0.02383 29 O -0.00034 -0.00027 -0.42583 30 O 0.00124 -0.00129 0.38562 31 O -0.47199 0.00361 -0.67097 32 O 0.47194 0.00334 -0.67083 33 O -0.00732 0.00232 -0.08306 34 O 0.00065 -0.00412 0.78443 35 O -0.03751 -0.00889 -0.06780 36 O 0.03625 -0.00774 -0.06974 37 O -0.00766 0.00391 0.02475 38 O -0.00648 0.01010 0.06423 39 O 0.00576 0.00118 0.00130 40 O -0.00707 0.00191 -0.01198 41 O -0.00689 0.07202 0.00283 42 O 0.00957 0.02377 0.00463 43 O 0.00029 -0.00250 1.48553 44 O 0.00025 0.00270 1.48487 45 O 0.00008 0.00057 1.48386 46 Ru -0.00009 -0.00546 1.65590 47 Ru -0.00069 0.00089 -2.42728 48 Ru -0.00178 -0.01546 0.45766 49 Ru -0.00269 -0.00097 -0.47222 50 Ru 0.00060 -0.03692 -0.07346 51 Ru -0.00042 0.01080 -0.08780 52 Ru 0.00164 -0.02347 -0.01703 53 Ru -0.00009 0.00531 1.65551 54 Ru -0.00064 -0.00267 -2.41649 55 Ru -0.00281 0.00532 0.46835 56 Ru 0.00054 0.15514 -0.25064 57 Ru -0.00148 0.03773 -0.06564 58 Ru -0.00045 0.07034 -0.00279 59 Ru 0.00140 0.04035 -0.01510 60 Ru -0.00007 0.00009 1.67555 61 Ru -0.00057 0.00171 -2.42069 62 Ru -0.00361 0.00240 0.52842 63 Ru 0.00045 -0.15111 -0.24936 64 Ru -0.00405 0.00003 -0.02708 65 Ru -0.00094 -0.07803 -0.01138 66 Ru -0.00278 0.00750 -0.03797 67 O 0.01259 0.00457 -0.08160 68 O 0.00551 -0.10267 0.03587 69 O 0.00132 0.09210 0.01789 70 O -0.05151 -0.00286 -0.06327 71 Ni -0.00045 0.01374 0.01122 72 Ni 0.00019 -0.00709 0.01279 73 Ni 0.00258 -0.00243 -0.00728 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196342 -0.014256 20.171267 ( 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 -0.018249 0.082351 23.254988 ( 0.0000, 0.0000, 0.0000) 9 O 3.197695 0.002799 22.670614 ( 0.0000, 0.0000, 0.0000) 10 O 1.254460 1.551617 21.355012 ( 0.0000, 0.0000, 0.0000) 11 O 5.137202 1.550451 21.347382 ( 0.0000, 0.0000, 0.0000) 12 O -0.001262 0.028454 25.685573 ( 0.0000, 0.0000, 0.0000) 13 O 4.401763 1.552942 24.572318 ( 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 3.196013 3.119518 20.173783 ( 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 -0.018962 3.020658 23.253391 ( 0.0000, 0.0000, 0.0000) 23 O 3.197101 3.102855 22.664076 ( 0.0000, 0.0000, 0.0000) 24 O 1.240768 4.674299 21.432337 ( 0.0000, 0.0000, 0.0000) 25 O 5.150667 4.676151 21.427749 ( 0.0000, 0.0000, 0.0000) 26 O -0.000624 3.075505 25.684056 ( 0.0000, 0.0000, 0.0000) 27 O 4.433834 4.638307 24.617232 ( 0.0000, 0.0000, 0.0000) 28 O 1.954049 4.638083 24.612052 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195153 6.216526 20.174253 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005834 6.216225 23.461099 ( 0.0000, 0.0000, 0.0000) 38 O 3.197545 6.215622 22.730395 ( 0.0000, 0.0000, 0.0000) 39 O 1.241576 7.758982 21.431898 ( 0.0000, 0.0000, 0.0000) 40 O 5.149746 7.757419 21.427185 ( 0.0000, 0.0000, 0.0000) 41 O 4.431761 7.787750 24.626069 ( 0.0000, 0.0000, 0.0000) 42 O 1.955289 7.793400 24.617006 ( 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 -0.001075 -0.000457 21.412687 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197516 1.551148 21.441828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193945 0.001921 24.906339 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001094 3.105943 21.411292 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196823 4.666528 21.458028 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194137 3.101605 24.903266 ( 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 -0.001794 6.216916 21.495151 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196809 7.767030 21.459926 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194233 6.213857 24.847713 ( 0.0000, 0.0000, 0.0000) 67 O 3.192729 6.200912 26.546030 ( 0.0000, 0.0000, 0.0000) 68 O 3.197938 3.106862 26.583147 ( 0.0000, 0.0000, 0.0000) 69 O 3.195778 0.006986 26.586179 ( 0.0000, 0.0000, 0.0000) 70 O 1.986868 1.553622 24.570369 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003565 7.886247 24.540893 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003280 4.543086 24.538289 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004440 1.552467 24.536211 ( 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 16:42:14 -2.36 +inf -519.033634 3 1 +1.6492 iter: 2 16:43:15 -1.62 -2.14 -601.252862 34 1 -0.2293 iter: 3 16:44:17 -1.72 -1.25 -518.100879 37 1 +0.5484 iter: 4 16:45:18 -2.68 -2.68 -518.107961 3 1 +0.3646 iter: 5 16:46:20 -3.11 -2.96 -518.148608 3 1 +0.3149 iter: 6 16:47:22 -3.53 -2.84 -518.114705 3 1 +0.3311 iter: 7 16:48:24 -3.75 -3.21 -518.137980 3 1 +0.5320 iter: 8 16:49:26 -4.41 -3.03 -518.108239 3 1 +0.4296 iter: 9 16:50:29 -4.95 -3.30 -518.114507 2 1 +0.4439 iter: 10 16:51:32 -5.06 -3.53 -518.113044 2 1 +0.4422 iter: 11 16:52:34 -5.13 -3.62 -518.110905 3 1 +0.4262 iter: 12 16:53:37 -5.46 -3.62 -518.112916 3 1 +0.4104 iter: 13 16:54:40 -5.78 -3.46 -518.114038 3 1 +0.4480 iter: 14 16:55:43 -5.28 -3.65 -518.109588 2 1 +0.4282 iter: 15 16:56:45 -5.60 -3.73 -518.117462 3 1 +0.4796 iter: 16 16:57:47 -5.73 -3.62 -518.113226 2 1 +0.4740 iter: 17 16:58:50 -6.14 -3.95 -518.112539 2 1 +0.4639 iter: 18 16:59:54 -6.65 -4.13 -518.112705 2 1 +0.4626 iter: 19 17:00:57 -6.70 -4.08 -518.112045 2 1 +0.4472 iter: 20 17:02:00 -6.59 -3.93 -518.112038 2 1 +0.4485 iter: 21 17:03:01 -6.80 -4.25 -518.113550 2 1 +0.4592 iter: 22 17:04:04 -7.03 -4.19 -518.112337 2 1 +0.4551 iter: 23 17:05:07 -7.26 -4.39 -518.112894 2 1 +0.4556 iter: 24 17:06:09 -7.21 -4.41 -518.112626 2 1 +0.4518 iter: 25 17:07:11 -7.23 -4.53 -518.112824 2 1 +0.4558 iter: 26 17:08:14 -7.37 -4.39 -518.112419 2 1 +0.4503 iter: 27 17:09:17 -7.50 -4.48 -518.112827 2 1 +0.4522 Converged after 27 iterations. Dipole moment: (-52.312110, -55.528059, -0.382786) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.451350) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006307) 1 O ( 0.000000, 0.000000, -0.020920) 2 O ( 0.000000, 0.000000, 0.010632) 3 O ( 0.000000, 0.000000, 0.010675) 4 O ( 0.000000, 0.000000, 0.001039) 5 O ( 0.000000, 0.000000, -0.002872) 6 O ( 0.000000, 0.000000, 0.001053) 7 O ( 0.000000, 0.000000, 0.000988) 8 O ( 0.000000, 0.000000, 0.093806) 9 O ( 0.000000, 0.000000, 0.013865) 10 O ( 0.000000, 0.000000, -0.003625) 11 O ( 0.000000, 0.000000, -0.002974) 12 O ( 0.000000, 0.000000, 0.136396) 13 O ( 0.000000, 0.000000, 0.003706) 14 O ( 0.000000, 0.000000, 0.006240) 15 O ( 0.000000, 0.000000, -0.020875) 16 O ( 0.000000, 0.000000, 0.010512) 17 O ( 0.000000, 0.000000, 0.010526) 18 O ( 0.000000, 0.000000, 0.000709) 19 O ( 0.000000, 0.000000, -0.002887) 20 O ( 0.000000, 0.000000, 0.000313) 21 O ( 0.000000, 0.000000, 0.000188) 22 O ( 0.000000, 0.000000, 0.093868) 23 O ( 0.000000, 0.000000, 0.013907) 24 O ( 0.000000, 0.000000, -0.003324) 25 O ( 0.000000, 0.000000, -0.002602) 26 O ( 0.000000, 0.000000, 0.136266) 27 O ( 0.000000, 0.000000, 0.014670) 28 O ( 0.000000, 0.000000, 0.014480) 29 O ( 0.000000, 0.000000, 0.005690) 30 O ( 0.000000, 0.000000, -0.020282) 31 O ( 0.000000, 0.000000, 0.010551) 32 O ( 0.000000, 0.000000, 0.010565) 33 O ( 0.000000, 0.000000, 0.003624) 34 O ( 0.000000, 0.000000, -0.007369) 35 O ( 0.000000, 0.000000, 0.000296) 36 O ( 0.000000, 0.000000, 0.000175) 37 O ( 0.000000, 0.000000, 0.034189) 38 O ( 0.000000, 0.000000, 0.018317) 39 O ( 0.000000, 0.000000, -0.003242) 40 O ( 0.000000, 0.000000, -0.002573) 41 O ( 0.000000, 0.000000, 0.015103) 42 O ( 0.000000, 0.000000, 0.014821) 43 O ( 0.000000, 0.000000, -0.131570) 44 O ( 0.000000, 0.000000, -0.131112) 45 O ( 0.000000, 0.000000, -0.134955) 46 Ru ( 0.000000, 0.000000, 0.171991) 47 Ru ( 0.000000, 0.000000, -0.534608) 48 Ru ( 0.000000, 0.000000, 0.061334) 49 Ru ( 0.000000, 0.000000, -0.039657) 50 Ru ( 0.000000, 0.000000, -0.061689) 51 Ru ( 0.000000, 0.000000, 0.071288) 52 Ru ( 0.000000, 0.000000, -0.045867) 53 Ru ( 0.000000, 0.000000, 0.170424) 54 Ru ( 0.000000, 0.000000, -0.530620) 55 Ru ( 0.000000, 0.000000, 0.061928) 56 Ru ( 0.000000, 0.000000, -0.024707) 57 Ru ( 0.000000, 0.000000, -0.061502) 58 Ru ( 0.000000, 0.000000, 0.112984) 59 Ru ( 0.000000, 0.000000, -0.044572) 60 Ru ( 0.000000, 0.000000, 0.153404) 61 Ru ( 0.000000, 0.000000, -0.533616) 62 Ru ( 0.000000, 0.000000, 0.046339) 63 Ru ( 0.000000, 0.000000, -0.024693) 64 Ru ( 0.000000, 0.000000, -0.012790) 65 Ru ( 0.000000, 0.000000, 0.117514) 66 Ru ( 0.000000, 0.000000, -0.059807) 67 O ( 0.000000, 0.000000, -0.051359) 68 O ( 0.000000, 0.000000, -0.026764) 69 O ( 0.000000, 0.000000, -0.027947) 70 O ( 0.000000, 0.000000, 0.003873) 71 Ni ( 0.000000, 0.000000, 0.655347) 72 Ni ( 0.000000, 0.000000, 0.652568) 73 Ni ( 0.000000, 0.000000, 0.064232) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.248115 Potential: -539.183260 External: +0.000000 XC: -385.725985 Entropy (-ST): -1.750547 Local: +24.423576 -------------------------- Free energy: -518.988101 Extrapolated: -518.112827 Dipole-layer corrected work functions: 5.655544, 6.816883 eV Spin contamination: 3.003798 electrons Fermi level: -6.23621 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34623 0.25009 -6.28872 0.20944 0 341 -6.31041 0.22581 -6.26753 0.19255 0 342 -6.23598 0.16647 -6.26464 0.19020 0 343 -6.19734 0.13468 -6.21321 0.14758 1 340 -6.37214 0.26521 -6.26704 0.19215 1 341 -6.24606 0.17487 -6.25431 0.18171 1 342 -6.16931 0.11290 -6.19192 0.13035 1 343 -6.16350 0.10861 -6.14215 0.09359 No gap Forces in eV/Ang: 0 O 0.00059 -0.01821 -0.36576 1 O 0.00107 0.01332 0.41030 2 O -0.47117 -0.00017 -0.66984 3 O 0.47152 -0.00018 -0.67019 4 O -0.00414 -0.01225 0.00889 5 O 0.00079 -0.04320 0.22418 6 O -0.05345 0.00002 -0.03828 7 O 0.05331 -0.00015 -0.03802 8 O 0.00979 0.03592 0.02174 9 O -0.00264 -0.02335 0.03658 10 O 0.02843 0.00193 0.00703 11 O -0.03535 0.01009 -0.01485 12 O 0.00002 -0.00533 -0.05063 13 O 0.07327 -0.00472 -0.01579 14 O 0.00065 0.01657 -0.36581 15 O 0.00127 -0.01140 0.40830 16 O -0.47152 -0.00249 -0.67075 17 O 0.47147 -0.00221 -0.67054 18 O -0.00290 0.01334 -0.00722 19 O -0.00056 0.03305 0.22180 20 O -0.03663 0.00445 -0.06590 21 O 0.03493 0.00326 -0.06888 22 O 0.01298 -0.03313 0.01899 23 O -0.00181 0.02202 0.04141 24 O -0.00551 -0.00971 0.01162 25 O 0.00601 -0.01277 0.00487 26 O 0.00084 0.02459 -0.04948 27 O -0.01045 0.02088 0.01130 28 O 0.00859 -0.00084 0.03208 29 O -0.00043 -0.00006 -0.42603 30 O 0.00154 -0.00125 0.39123 31 O -0.47195 0.00267 -0.67109 32 O 0.47191 0.00235 -0.67090 33 O -0.01143 0.00160 -0.13219 34 O 0.00164 -0.00215 0.76806 35 O -0.03360 -0.00785 -0.06979 36 O 0.03196 -0.00653 -0.07247 37 O 0.01068 0.00545 0.07049 38 O -0.00940 0.00909 -0.04220 39 O -0.00347 0.00268 0.01752 40 O 0.01268 0.00082 0.01538 41 O -0.00252 0.02758 0.00094 42 O 0.00643 -0.03410 0.03514 43 O 0.00039 -0.00404 1.48704 44 O 0.00032 0.00434 1.48655 45 O 0.00008 0.00052 1.48679 46 Ru -0.00011 -0.00538 1.65653 47 Ru -0.00100 0.00079 -2.41627 48 Ru -0.00243 -0.03930 0.45067 49 Ru -0.00370 -0.00215 -0.47654 50 Ru -0.00281 -0.03775 -0.09228 51 Ru -0.00244 0.01532 -0.06694 52 Ru -0.00087 -0.03514 0.01422 53 Ru -0.00011 0.00523 1.65611 54 Ru -0.00070 -0.00632 -2.41835 55 Ru -0.00320 0.02923 0.46332 56 Ru 0.00067 0.15317 -0.25785 57 Ru -0.00404 0.03591 -0.07691 58 Ru -0.00205 0.03265 -0.00134 59 Ru 0.00201 0.06530 0.03244 60 Ru -0.00009 0.00009 1.67681 61 Ru -0.00076 0.00550 -2.42270 62 Ru -0.00462 0.00225 0.50421 63 Ru 0.00070 -0.14917 -0.25624 64 Ru -0.00581 -0.00556 -0.01611 65 Ru -0.00112 -0.03968 -0.01667 66 Ru -0.00232 0.01403 -0.03826 67 O 0.00008 0.00015 -0.05522 68 O -0.01363 -0.07211 -0.01495 69 O 0.00728 0.05615 -0.01049 70 O -0.08793 -0.01229 -0.03818 71 Ni -0.00296 0.03484 0.03664 72 Ni -0.00014 -0.02150 0.04256 73 Ni 0.00155 -0.00669 0.01680 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196201 -0.015019 20.171474 ( 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 -0.019011 0.083071 23.254249 ( 0.0000, 0.0000, 0.0000) 9 O 3.197770 0.002773 22.668239 ( 0.0000, 0.0000, 0.0000) 10 O 1.254578 1.551690 21.354381 ( 0.0000, 0.0000, 0.0000) 11 O 5.136845 1.550511 21.345789 ( 0.0000, 0.0000, 0.0000) 12 O -0.001033 0.030720 25.685211 ( 0.0000, 0.0000, 0.0000) 13 O 4.402786 1.552838 24.570230 ( 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 3.195897 3.120203 20.173861 ( 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 -0.019937 3.020124 23.252656 ( 0.0000, 0.0000, 0.0000) 23 O 3.197139 3.102966 22.661733 ( 0.0000, 0.0000, 0.0000) 24 O 1.240970 4.674554 21.431717 ( 0.0000, 0.0000, 0.0000) 25 O 5.150310 4.676440 21.426572 ( 0.0000, 0.0000, 0.0000) 26 O -0.000369 3.073312 25.683643 ( 0.0000, 0.0000, 0.0000) 27 O 4.433730 4.637271 24.617151 ( 0.0000, 0.0000, 0.0000) 28 O 1.954056 4.636745 24.612336 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194822 6.216563 20.171208 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006066 6.216320 23.460932 ( 0.0000, 0.0000, 0.0000) 38 O 3.197523 6.215703 22.733834 ( 0.0000, 0.0000, 0.0000) 39 O 1.241825 7.758881 21.431260 ( 0.0000, 0.0000, 0.0000) 40 O 5.149508 7.757243 21.426120 ( 0.0000, 0.0000, 0.0000) 41 O 4.431802 7.789892 24.625554 ( 0.0000, 0.0000, 0.0000) 42 O 1.955277 7.794559 24.616749 ( 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 -0.001120 -0.001159 21.410953 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197534 1.551314 21.439207 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194100 0.002156 24.906914 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001173 3.106803 21.409680 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196816 4.668273 21.458118 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194239 3.101994 24.904149 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001972 6.217001 21.493902 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196789 7.765203 21.459838 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194211 6.214191 24.844341 ( 0.0000, 0.0000, 0.0000) 67 O 3.193478 6.200903 26.542754 ( 0.0000, 0.0000, 0.0000) 68 O 3.198662 3.102734 26.583089 ( 0.0000, 0.0000, 0.0000) 69 O 3.195584 0.010971 26.586088 ( 0.0000, 0.0000, 0.0000) 70 O 1.985802 1.553743 24.567747 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003558 7.888042 24.540786 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003319 4.541378 24.538233 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004432 1.552413 24.535207 ( 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 17:11:39 -3.32 +inf -518.158335 3 1 +0.6319 iter: 2 17:12:41 -3.07 -2.92 -520.828220 3 1 -0.1856 iter: 3 17:13:44 -3.03 -1.82 -518.113898 3 1 +0.3432 iter: 4 17:14:47 -3.72 -3.08 -518.132911 3 1 +0.4748 iter: 5 17:15:49 -4.16 -3.26 -518.128973 3 1 +0.5181 iter: 6 17:16:52 -4.60 -3.25 -518.117892 3 1 +0.4589 iter: 7 17:17:54 -5.29 -3.74 -518.117944 2 1 +0.4551 iter: 8 17:18:57 -5.60 -3.86 -518.115188 2 1 +0.4428 iter: 9 17:19:59 -6.10 -3.82 -518.116242 2 1 +0.4490 iter: 10 17:21:02 -6.04 -4.02 -518.118066 2 1 +0.4699 iter: 11 17:22:05 -6.20 -3.88 -518.116403 2 1 +0.4571 iter: 12 17:23:08 -6.31 -4.00 -518.116931 2 1 +0.4670 iter: 13 17:24:10 -6.52 -4.04 -518.116809 2 1 +0.4669 iter: 14 17:25:13 -6.60 -4.29 -518.115851 2 1 +0.4597 iter: 15 17:26:16 -7.30 -4.50 -518.116222 2 1 +0.4590 iter: 16 17:27:19 -7.37 -4.58 -518.115998 2 1 +0.4582 iter: 17 17:28:21 -7.43 -4.58 -518.116819 2 1 +0.4669 Converged after 17 iterations. Dipole moment: (-52.211692, -55.937379, -0.382994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.458104) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006344) 1 O ( 0.000000, 0.000000, -0.020996) 2 O ( 0.000000, 0.000000, 0.010794) 3 O ( 0.000000, 0.000000, 0.010839) 4 O ( 0.000000, 0.000000, 0.001025) 5 O ( 0.000000, 0.000000, -0.002896) 6 O ( 0.000000, 0.000000, 0.001070) 7 O ( 0.000000, 0.000000, 0.001004) 8 O ( 0.000000, 0.000000, 0.093968) 9 O ( 0.000000, 0.000000, 0.013928) 10 O ( 0.000000, 0.000000, -0.003585) 11 O ( 0.000000, 0.000000, -0.002910) 12 O ( 0.000000, 0.000000, 0.134648) 13 O ( 0.000000, 0.000000, 0.003678) 14 O ( 0.000000, 0.000000, 0.006283) 15 O ( 0.000000, 0.000000, -0.020949) 16 O ( 0.000000, 0.000000, 0.010757) 17 O ( 0.000000, 0.000000, 0.010771) 18 O ( 0.000000, 0.000000, 0.000731) 19 O ( 0.000000, 0.000000, -0.002910) 20 O ( 0.000000, 0.000000, 0.000305) 21 O ( 0.000000, 0.000000, 0.000174) 22 O ( 0.000000, 0.000000, 0.094002) 23 O ( 0.000000, 0.000000, 0.014013) 24 O ( 0.000000, 0.000000, -0.003267) 25 O ( 0.000000, 0.000000, -0.002512) 26 O ( 0.000000, 0.000000, 0.134349) 27 O ( 0.000000, 0.000000, 0.014721) 28 O ( 0.000000, 0.000000, 0.014524) 29 O ( 0.000000, 0.000000, 0.005803) 30 O ( 0.000000, 0.000000, -0.020433) 31 O ( 0.000000, 0.000000, 0.010796) 32 O ( 0.000000, 0.000000, 0.010811) 33 O ( 0.000000, 0.000000, 0.004105) 34 O ( 0.000000, 0.000000, -0.007397) 35 O ( 0.000000, 0.000000, 0.000289) 36 O ( 0.000000, 0.000000, 0.000161) 37 O ( 0.000000, 0.000000, 0.034427) 38 O ( 0.000000, 0.000000, 0.018429) 39 O ( 0.000000, 0.000000, -0.003193) 40 O ( 0.000000, 0.000000, -0.002493) 41 O ( 0.000000, 0.000000, 0.015136) 42 O ( 0.000000, 0.000000, 0.014854) 43 O ( 0.000000, 0.000000, -0.132018) 44 O ( 0.000000, 0.000000, -0.131574) 45 O ( 0.000000, 0.000000, -0.136009) 46 Ru ( 0.000000, 0.000000, 0.174097) 47 Ru ( 0.000000, 0.000000, -0.535042) 48 Ru ( 0.000000, 0.000000, 0.061921) 49 Ru ( 0.000000, 0.000000, -0.039361) 50 Ru ( 0.000000, 0.000000, -0.063263) 51 Ru ( 0.000000, 0.000000, 0.069227) 52 Ru ( 0.000000, 0.000000, -0.044286) 53 Ru ( 0.000000, 0.000000, 0.172510) 54 Ru ( 0.000000, 0.000000, -0.535949) 55 Ru ( 0.000000, 0.000000, 0.062429) 56 Ru ( 0.000000, 0.000000, -0.025513) 57 Ru ( 0.000000, 0.000000, -0.063170) 58 Ru ( 0.000000, 0.000000, 0.116881) 59 Ru ( 0.000000, 0.000000, -0.043006) 60 Ru ( 0.000000, 0.000000, 0.158695) 61 Ru ( 0.000000, 0.000000, -0.538974) 62 Ru ( 0.000000, 0.000000, 0.046695) 63 Ru ( 0.000000, 0.000000, -0.025499) 64 Ru ( 0.000000, 0.000000, -0.009759) 65 Ru ( 0.000000, 0.000000, 0.120287) 66 Ru ( 0.000000, 0.000000, -0.059940) 67 O ( 0.000000, 0.000000, -0.051873) 68 O ( 0.000000, 0.000000, -0.026000) 69 O ( 0.000000, 0.000000, -0.027158) 70 O ( 0.000000, 0.000000, 0.003845) 71 Ni ( 0.000000, 0.000000, 0.655883) 72 Ni ( 0.000000, 0.000000, 0.653363) 73 Ni ( 0.000000, 0.000000, 0.065204) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.498987 Potential: -539.386660 External: +0.000000 XC: -385.777004 Entropy (-ST): -1.746765 Local: +24.421240 -------------------------- Free energy: -518.990202 Extrapolated: -518.116819 Dipole-layer corrected work functions: 5.653590, 6.815562 eV Spin contamination: 3.013437 electrons Fermi level: -6.23458 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34479 0.25022 -6.28599 0.20860 0 341 -6.31109 0.22749 -6.26587 0.19254 0 342 -6.23582 0.16770 -6.26329 0.19043 0 343 -6.19381 0.13316 -6.21226 0.14815 1 340 -6.37055 0.26524 -6.26287 0.19009 1 341 -6.24531 0.17560 -6.25288 0.18187 1 342 -6.16887 0.11380 -6.18927 0.12955 1 343 -6.16259 0.10914 -6.13963 0.09300 No gap Forces in eV/Ang: 0 O 0.00059 -0.01772 -0.36237 1 O 0.00115 0.01534 0.40900 2 O -0.47062 -0.00018 -0.66775 3 O 0.47099 -0.00019 -0.66809 4 O -0.00498 -0.00643 0.00715 5 O 0.00147 -0.04355 0.21885 6 O -0.05470 -0.00015 -0.03488 7 O 0.05439 -0.00028 -0.03447 8 O 0.00786 0.02493 0.00796 9 O -0.00285 -0.02315 -0.01603 10 O 0.02100 0.00165 -0.00496 11 O -0.02931 0.00886 -0.02971 12 O 0.00310 0.00049 -0.05068 13 O 0.05169 -0.00370 -0.02755 14 O 0.00065 0.01620 -0.36242 15 O 0.00133 -0.01354 0.40734 16 O -0.47120 -0.00219 -0.66895 17 O 0.47115 -0.00189 -0.66872 18 O -0.00406 0.00635 -0.00904 19 O -0.00002 0.03387 0.21712 20 O -0.03483 0.00270 -0.06794 21 O 0.03296 0.00119 -0.07140 22 O 0.00795 -0.01739 0.00757 23 O 0.00006 0.02463 0.00607 24 O -0.00639 -0.00076 0.00972 25 O 0.00515 -0.00043 0.00290 26 O 0.00086 0.01461 -0.05279 27 O -0.00255 0.00074 0.01012 28 O 0.00025 -0.01845 0.03154 29 O -0.00053 -0.00003 -0.42308 30 O 0.00170 -0.00113 0.39114 31 O -0.47163 0.00238 -0.66927 32 O 0.47161 0.00205 -0.66904 33 O -0.00899 0.00253 -0.12954 34 O 0.00194 -0.00165 0.76931 35 O -0.03186 -0.00597 -0.07186 36 O 0.03004 -0.00436 -0.07517 37 O 0.00988 0.00506 0.05628 38 O -0.00828 0.00496 0.00295 39 O -0.00478 -0.00649 0.01442 40 O 0.01199 -0.00959 0.01317 41 O 0.00252 0.03863 -0.00179 42 O -0.00206 -0.01531 0.03488 43 O 0.00043 -0.00440 1.48872 44 O 0.00035 0.00467 1.48835 45 O 0.00008 0.00057 1.48828 46 Ru -0.00012 -0.00529 1.65616 47 Ru -0.00110 0.00072 -2.40690 48 Ru -0.00288 -0.04550 0.45016 49 Ru -0.00372 -0.00191 -0.47868 50 Ru -0.00220 -0.01441 -0.04878 51 Ru -0.00463 0.01213 -0.00973 52 Ru -0.00449 -0.02322 -0.00299 53 Ru -0.00012 0.00513 1.65573 54 Ru -0.00078 -0.00708 -2.41467 55 Ru -0.00352 0.03559 0.46155 56 Ru 0.00103 0.15397 -0.26081 57 Ru -0.00279 0.01231 -0.03729 58 Ru -0.00308 0.00885 -0.00821 59 Ru -0.00189 0.04435 0.00093 60 Ru -0.00010 0.00010 1.67641 61 Ru -0.00087 0.00631 -2.41873 62 Ru -0.00535 0.00200 0.48679 63 Ru 0.00105 -0.15014 -0.25944 64 Ru -0.00165 -0.00753 0.01575 65 Ru -0.00148 -0.01205 -0.01903 66 Ru -0.00242 0.01378 -0.00470 67 O -0.00310 -0.00426 -0.06533 68 O -0.01289 -0.08020 0.01603 69 O 0.00244 0.07494 0.01054 70 O -0.05294 -0.00728 -0.03833 71 Ni -0.00236 0.02744 0.03110 72 Ni -0.00036 -0.01385 0.03665 73 Ni -0.00037 -0.00428 0.01103 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.194847 -0.022286 20.173456 ( 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 -0.026296 0.089905 23.247196 ( 0.0000, 0.0000, 0.0000) 9 O 3.198492 0.002534 22.645460 ( 0.0000, 0.0000, 0.0000) 10 O 1.255688 1.552389 21.348343 ( 0.0000, 0.0000, 0.0000) 11 O 5.133462 1.551073 21.330563 ( 0.0000, 0.0000, 0.0000) 12 O 0.001164 0.052370 25.681764 ( 0.0000, 0.0000, 0.0000) 13 O 4.412496 1.551846 24.550285 ( 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 3.194788 3.126725 20.174612 ( 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 -0.029260 3.015061 23.245634 ( 0.0000, 0.0000, 0.0000) 23 O 3.197507 3.104018 22.639274 ( 0.0000, 0.0000, 0.0000) 24 O 1.242906 4.677004 21.425774 ( 0.0000, 0.0000, 0.0000) 25 O 5.146892 4.679222 21.415315 ( 0.0000, 0.0000, 0.0000) 26 O 0.002063 3.052346 25.679704 ( 0.0000, 0.0000, 0.0000) 27 O 4.432748 4.627319 24.616368 ( 0.0000, 0.0000, 0.0000) 28 O 1.954112 4.623930 24.615026 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.191677 6.216914 20.142216 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008292 6.217222 23.459257 ( 0.0000, 0.0000, 0.0000) 38 O 3.197322 6.216473 22.766794 ( 0.0000, 0.0000, 0.0000) 39 O 1.244204 7.757910 21.425152 ( 0.0000, 0.0000, 0.0000) 40 O 5.147224 7.755543 21.415931 ( 0.0000, 0.0000, 0.0000) 41 O 4.432195 7.810358 24.620640 ( 0.0000, 0.0000, 0.0000) 42 O 1.955159 7.805696 24.614267 ( 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 -0.001546 -0.007820 21.394481 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197703 1.552891 21.414286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195580 0.004433 24.912377 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001924 3.114966 21.394364 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196753 4.684891 21.458956 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195209 3.105650 24.912526 ( 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 -0.003664 6.217814 21.482028 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196606 7.747804 21.458997 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194009 6.217377 24.812199 ( 0.0000, 0.0000, 0.0000) 67 O 3.200636 6.200815 26.511508 ( 0.0000, 0.0000, 0.0000) 68 O 3.205584 3.063341 26.582573 ( 0.0000, 0.0000, 0.0000) 69 O 3.193724 0.049025 26.585247 ( 0.0000, 0.0000, 0.0000) 70 O 1.975707 1.554913 24.542719 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003491 7.905145 24.539732 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003693 4.525091 24.537666 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004359 1.551906 24.525616 ( 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 17:30:44 -1.38 +inf -518.494670 3 1 -0.0206 iter: 2 17:31:47 -1.85 -2.32 -540.670447 37 1 +2.2135 iter: 3 17:32:50 -2.23 -1.46 -519.304413 4 1 +1.6676 iter: 4 17:33:52 -2.57 -2.08 -518.088782 3 1 +1.0077 iter: 5 17:34:55 -2.93 -2.78 -518.166622 3 1 +0.3207 iter: 6 17:35:57 -3.53 -2.51 -518.129474 3 1 +0.3947 iter: 7 17:37:00 -3.94 -2.91 -518.122922 3 1 +0.4433 iter: 8 17:38:02 -4.16 -2.99 -518.157303 2 1 +0.6127 iter: 9 17:39:06 -4.21 -2.79 -518.129239 3 1 +0.4004 iter: 10 17:40:08 -4.35 -2.82 -518.120108 3 1 +0.4794 iter: 11 17:41:11 -4.48 -3.07 -518.126745 3 1 +0.5566 iter: 12 17:42:13 -4.37 -3.12 -518.110817 3 1 +0.5053 iter: 13 17:43:16 -4.53 -3.40 -518.109093 2 1 +0.4592 iter: 14 17:44:18 -4.83 -3.42 -518.112542 2 1 +0.4792 iter: 15 17:45:21 -5.09 -3.57 -518.108322 2 1 +0.4376 iter: 16 17:46:23 -5.43 -3.39 -518.113308 3 1 +0.4882 iter: 17 17:47:25 -5.63 -3.48 -518.113144 3 1 +0.4936 iter: 18 17:48:28 -6.25 -3.70 -518.112392 2 1 +0.4965 iter: 19 17:49:30 -6.35 -3.70 -518.111710 2 1 +0.4905 iter: 20 17:50:33 -5.94 -3.82 -518.112509 2 1 +0.4939 iter: 21 17:51:36 -6.07 -3.90 -518.110389 2 1 +0.4773 iter: 22 17:52:38 -6.29 -3.92 -518.111555 2 1 +0.4860 iter: 23 17:53:41 -6.12 -4.04 -518.112411 2 1 +0.4841 iter: 24 17:54:43 -6.01 -3.83 -518.112658 2 1 +0.5006 iter: 25 17:55:46 -6.61 -4.14 -518.112996 2 1 +0.5074 iter: 26 17:56:48 -6.68 -4.11 -518.111182 2 1 +0.4929 iter: 27 17:57:50 -6.83 -4.23 -518.112504 2 1 +0.4992 iter: 28 17:58:53 -7.24 -4.40 -518.111912 2 1 +0.4968 iter: 29 17:59:55 -7.19 -4.52 -518.112272 2 1 +0.5020 iter: 30 18:00:58 -7.24 -4.50 -518.112368 2 1 +0.5033 iter: 31 18:02:00 -7.47 -4.61 -518.112503 2 1 +0.5040 Converged after 31 iterations. Dipole moment: (-51.238834, -59.398445, -0.372358) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.495046) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006037) 1 O ( 0.000000, 0.000000, -0.021170) 2 O ( 0.000000, 0.000000, 0.010620) 3 O ( 0.000000, 0.000000, 0.010672) 4 O ( 0.000000, 0.000000, 0.000891) 5 O ( 0.000000, 0.000000, -0.002902) 6 O ( 0.000000, 0.000000, 0.001014) 7 O ( 0.000000, 0.000000, 0.000962) 8 O ( 0.000000, 0.000000, 0.094880) 9 O ( 0.000000, 0.000000, 0.014505) 10 O ( 0.000000, 0.000000, -0.002934) 11 O ( 0.000000, 0.000000, -0.001885) 12 O ( 0.000000, 0.000000, 0.119746) 13 O ( 0.000000, 0.000000, 0.003351) 14 O ( 0.000000, 0.000000, 0.005987) 15 O ( 0.000000, 0.000000, -0.021143) 16 O ( 0.000000, 0.000000, 0.010785) 17 O ( 0.000000, 0.000000, 0.010793) 18 O ( 0.000000, 0.000000, 0.000792) 19 O ( 0.000000, 0.000000, -0.002905) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000169) 22 O ( 0.000000, 0.000000, 0.094436) 23 O ( 0.000000, 0.000000, 0.014614) 24 O ( 0.000000, 0.000000, -0.002837) 25 O ( 0.000000, 0.000000, -0.001870) 26 O ( 0.000000, 0.000000, 0.119170) 27 O ( 0.000000, 0.000000, 0.014893) 28 O ( 0.000000, 0.000000, 0.014574) 29 O ( 0.000000, 0.000000, 0.005643) 30 O ( 0.000000, 0.000000, -0.021068) 31 O ( 0.000000, 0.000000, 0.010824) 32 O ( 0.000000, 0.000000, 0.010834) 33 O ( 0.000000, 0.000000, 0.009694) 34 O ( 0.000000, 0.000000, -0.006950) 35 O ( 0.000000, 0.000000, -0.000024) 36 O ( 0.000000, 0.000000, -0.000185) 37 O ( 0.000000, 0.000000, 0.034634) 38 O ( 0.000000, 0.000000, 0.018707) 39 O ( 0.000000, 0.000000, -0.002797) 40 O ( 0.000000, 0.000000, -0.001895) 41 O ( 0.000000, 0.000000, 0.015130) 42 O ( 0.000000, 0.000000, 0.014859) 43 O ( 0.000000, 0.000000, -0.131240) 44 O ( 0.000000, 0.000000, -0.130999) 45 O ( 0.000000, 0.000000, -0.137953) 46 Ru ( 0.000000, 0.000000, 0.170237) 47 Ru ( 0.000000, 0.000000, -0.524102) 48 Ru ( 0.000000, 0.000000, 0.060936) 49 Ru ( 0.000000, 0.000000, -0.036044) 50 Ru ( 0.000000, 0.000000, -0.074357) 51 Ru ( 0.000000, 0.000000, 0.054509) 52 Ru ( 0.000000, 0.000000, -0.032585) 53 Ru ( 0.000000, 0.000000, 0.168761) 54 Ru ( 0.000000, 0.000000, -0.544146) 55 Ru ( 0.000000, 0.000000, 0.061234) 56 Ru ( 0.000000, 0.000000, -0.025703) 57 Ru ( 0.000000, 0.000000, -0.074471) 58 Ru ( 0.000000, 0.000000, 0.150449) 59 Ru ( 0.000000, 0.000000, -0.031219) 60 Ru ( 0.000000, 0.000000, 0.163698) 61 Ru ( 0.000000, 0.000000, -0.545940) 62 Ru ( 0.000000, 0.000000, 0.037698) 63 Ru ( 0.000000, 0.000000, -0.025731) 64 Ru ( 0.000000, 0.000000, 0.003004) 65 Ru ( 0.000000, 0.000000, 0.151793) 66 Ru ( 0.000000, 0.000000, -0.057984) 67 O ( 0.000000, 0.000000, -0.054117) 68 O ( 0.000000, 0.000000, -0.019475) 69 O ( 0.000000, 0.000000, -0.020536) 70 O ( 0.000000, 0.000000, 0.003460) 71 Ni ( 0.000000, 0.000000, 0.654813) 72 Ni ( 0.000000, 0.000000, 0.652856) 73 Ni ( 0.000000, 0.000000, 0.058906) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.486965 Potential: -540.948557 External: +0.000000 XC: -386.221421 Entropy (-ST): -1.724426 Local: +24.432723 -------------------------- Free energy: -518.974716 Extrapolated: -518.112503 Dipole-layer corrected work functions: 5.654778, 6.784480 eV Spin contamination: 2.986352 electrons Fermi level: -6.21963 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34323 0.25829 -6.27372 0.21068 0 341 -6.31531 0.24083 -6.26529 0.20407 0 342 -6.24034 0.18387 -6.24515 0.18782 0 343 -6.16753 0.12421 -6.20830 0.15724 1 340 -6.35595 0.26543 -6.23636 0.18058 1 341 -6.22811 0.17373 -6.21727 0.16470 1 342 -6.16109 0.11923 -6.17168 0.12745 1 343 -6.15072 0.11141 -6.12589 0.09381 No gap Forces in eV/Ang: 0 O 0.00060 -0.01564 -0.35775 1 O 0.00214 0.03274 0.40262 2 O -0.47023 -0.00011 -0.66644 3 O 0.47080 -0.00020 -0.66679 4 O 0.00286 -0.00817 -0.01204 5 O 0.00535 -0.05128 0.08523 6 O -0.07386 -0.00122 -0.01294 7 O 0.07286 -0.00094 -0.01322 8 O 0.02369 -0.06418 -0.15594 9 O -0.00562 -0.05214 -0.08445 10 O -0.05965 0.00517 -0.06776 11 O 0.13034 0.00697 -0.00867 12 O 0.00870 -0.08890 -0.03938 13 O -0.24835 0.02107 0.07584 14 O 0.00072 0.01488 -0.35733 15 O 0.00200 -0.03162 0.40335 16 O -0.47128 -0.00017 -0.67110 17 O 0.47133 0.00040 -0.67069 18 O 0.00005 0.02895 -0.02670 19 O 0.00355 0.04361 0.08971 20 O -0.01532 -0.01265 -0.08079 21 O 0.01152 -0.01612 -0.08831 22 O 0.03869 0.05619 -0.13813 23 O 0.00794 0.04944 -0.06968 24 O -0.06001 0.02123 0.02231 25 O 0.07433 0.01241 0.06840 26 O -0.00362 0.09145 -0.02258 27 O 0.03285 -0.06021 0.02119 28 O -0.01401 -0.03751 0.03048 29 O -0.00088 0.00012 -0.42436 30 O 0.00364 -0.00017 0.39874 31 O -0.47152 0.00034 -0.67138 32 O 0.47168 -0.00015 -0.67090 33 O 0.02638 -0.00159 0.12298 34 O 0.00264 0.00155 0.71830 35 O -0.01350 0.01044 -0.08399 36 O 0.00981 0.01361 -0.09211 37 O 0.02264 -0.00584 0.04334 38 O -0.00734 -0.01890 -0.15516 39 O -0.07285 -0.03926 0.02653 40 O 0.06034 -0.02002 0.06658 41 O 0.02231 -0.00910 0.03894 42 O -0.01528 0.03411 0.06747 43 O 0.00070 -0.00450 1.48529 44 O 0.00062 0.00503 1.48541 45 O 0.00008 0.00059 1.49319 46 Ru -0.00021 -0.00628 1.65289 47 Ru -0.00195 0.00042 -2.39513 48 Ru -0.00546 -0.11275 0.41183 49 Ru -0.00521 0.00036 -0.53324 50 Ru 0.00305 0.18000 0.25191 51 Ru -0.02178 -0.01835 0.28913 52 Ru -0.02622 0.12371 -0.24712 53 Ru -0.00016 0.00617 1.65242 54 Ru -0.00141 -0.01499 -2.44329 55 Ru -0.00499 0.10283 0.41444 56 Ru 0.00409 0.16229 -0.30810 57 Ru 0.00450 -0.18143 0.23387 58 Ru -0.01428 -0.17121 -0.09174 59 Ru -0.02715 -0.14160 -0.34987 60 Ru -0.00030 0.00004 1.67345 61 Ru -0.00166 0.01432 -2.44395 62 Ru -0.01244 0.00059 0.28038 63 Ru 0.00418 -0.16205 -0.30810 64 Ru 0.03124 -0.01576 0.21228 65 Ru -0.00611 0.19912 -0.06787 66 Ru -0.00887 0.03372 0.10958 67 O -0.00227 0.03493 0.05227 68 O -0.00693 -0.03631 0.28832 69 O -0.02022 0.02832 0.17584 70 O 0.18816 0.01776 0.01846 71 Ni 0.00195 -0.02088 -0.03223 72 Ni 0.00101 0.03827 -0.02362 73 Ni -0.00903 0.01025 -0.05888 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195756 -0.017186 20.172110 ( 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 -0.020695 0.085330 23.252207 ( 0.0000, 0.0000, 0.0000) 9 O 3.197900 0.002041 22.661982 ( 0.0000, 0.0000, 0.0000) 10 O 1.255231 1.551929 21.352540 ( 0.0000, 0.0000, 0.0000) 11 O 5.135697 1.550858 21.341219 ( 0.0000, 0.0000, 0.0000) 12 O -0.000393 0.036167 25.682990 ( 0.0000, 0.0000, 0.0000) 13 O 4.405818 1.552554 24.564745 ( 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 3.195533 3.122272 20.173803 ( 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 -0.022070 3.018404 23.250676 ( 0.0000, 0.0000, 0.0000) 23 O 3.197240 3.103930 22.655883 ( 0.0000, 0.0000, 0.0000) 24 O 1.241161 4.675154 21.430376 ( 0.0000, 0.0000, 0.0000) 25 O 5.149755 4.677062 21.423807 ( 0.0000, 0.0000, 0.0000) 26 O 0.000294 3.068387 25.681359 ( 0.0000, 0.0000, 0.0000) 27 O 4.433378 4.634547 24.617234 ( 0.0000, 0.0000, 0.0000) 28 O 1.954184 4.632910 24.613838 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.193856 6.216682 20.161251 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006404 6.216653 23.461804 ( 0.0000, 0.0000, 0.0000) 38 O 3.197255 6.215993 22.741875 ( 0.0000, 0.0000, 0.0000) 39 O 1.242122 7.758475 21.429998 ( 0.0000, 0.0000, 0.0000) 40 O 5.149344 7.756666 21.423842 ( 0.0000, 0.0000, 0.0000) 41 O 4.431934 7.796159 24.624412 ( 0.0000, 0.0000, 0.0000) 42 O 1.955291 7.797293 24.617021 ( 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 -0.001278 -0.002883 21.405851 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197438 1.551969 21.432655 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194348 0.002677 24.907533 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001436 3.108872 21.405124 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196702 4.672648 21.457857 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194421 3.103541 24.905459 ( 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 -0.002401 6.217025 21.491468 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196695 7.760589 21.458922 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194082 6.215474 24.835445 ( 0.0000, 0.0000, 0.0000) 67 O 3.195405 6.201001 26.533521 ( 0.0000, 0.0000, 0.0000) 68 O 3.200273 3.090382 26.583994 ( 0.0000, 0.0000, 0.0000) 69 O 3.195116 0.022696 26.586498 ( 0.0000, 0.0000, 0.0000) 70 O 1.982237 1.553937 24.560203 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003590 7.893066 24.540980 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003424 4.536913 24.538713 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004430 1.552199 24.532681 ( 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 18:04:20 -1.65 +inf -518.591225 3 1 +0.0407 iter: 2 18:05:23 -1.60 -2.20 -574.503691 35 1 +2.5866 iter: 3 18:06:26 -1.81 -1.30 -518.769156 36 1 +1.5279 iter: 4 18:07:29 -2.40 -2.22 -518.273797 3 1 +0.8205 iter: 5 18:08:31 -2.92 -2.47 -518.202032 3 1 +0.8247 iter: 6 18:09:34 -3.31 -2.72 -518.123780 3 1 +0.5949 iter: 7 18:10:36 -3.88 -3.05 -518.126165 2 1 +0.5388 iter: 8 18:11:38 -4.22 -3.14 -518.156199 3 1 +0.6831 iter: 9 18:12:41 -4.42 -2.94 -518.123712 3 1 +0.6212 iter: 10 18:13:44 -4.96 -3.20 -518.131976 3 1 +0.6141 iter: 11 18:14:46 -4.86 -3.22 -518.150269 3 1 +0.7132 iter: 12 18:15:48 -4.71 -2.95 -518.120982 2 1 +0.5945 iter: 13 18:16:51 -4.76 -3.49 -518.119606 2 1 +0.5259 iter: 14 18:17:54 -5.18 -3.49 -518.120575 2 1 +0.4903 iter: 15 18:18:56 -5.25 -3.40 -518.123277 3 1 +0.5123 iter: 16 18:19:59 -5.62 -3.57 -518.122519 3 1 +0.5373 iter: 17 18:21:01 -5.55 -3.56 -518.122656 3 1 +0.5339 iter: 18 18:22:04 -5.38 -3.65 -518.129271 2 1 +0.5761 iter: 19 18:23:07 -5.49 -3.47 -518.121990 2 1 +0.5459 iter: 20 18:24:10 -6.10 -3.93 -518.122030 2 1 +0.5331 iter: 21 18:25:12 -6.36 -3.93 -518.122413 2 1 +0.5382 iter: 22 18:26:15 -6.35 -3.97 -518.122590 2 1 +0.5358 iter: 23 18:27:18 -6.75 -4.00 -518.122870 2 1 +0.5414 iter: 24 18:28:21 -6.73 -4.02 -518.121341 2 1 +0.5266 iter: 25 18:29:24 -6.20 -3.98 -518.125408 2 1 +0.5487 iter: 26 18:30:26 -6.24 -3.86 -518.122541 2 1 +0.5344 iter: 27 18:31:29 -6.61 -4.58 -518.122325 2 1 +0.5275 iter: 28 18:32:32 -6.83 -4.48 -518.122614 2 1 +0.5247 iter: 29 18:33:35 -7.33 -4.39 -518.122738 2 1 +0.5275 iter: 30 18:34:38 -7.82 -4.68 -518.122882 2 1 +0.5292 Converged after 30 iterations. Dipole moment: (-52.005032, -56.977166, -0.380206) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.530903) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005977) 1 O ( 0.000000, 0.000000, -0.021138) 2 O ( 0.000000, 0.000000, 0.010548) 3 O ( 0.000000, 0.000000, 0.010598) 4 O ( 0.000000, 0.000000, 0.001663) 5 O ( 0.000000, 0.000000, -0.002713) 6 O ( 0.000000, 0.000000, 0.001019) 7 O ( 0.000000, 0.000000, 0.000957) 8 O ( 0.000000, 0.000000, 0.094182) 9 O ( 0.000000, 0.000000, 0.014737) 10 O ( 0.000000, 0.000000, -0.003383) 11 O ( 0.000000, 0.000000, -0.002662) 12 O ( 0.000000, 0.000000, 0.128688) 13 O ( 0.000000, 0.000000, 0.003219) 14 O ( 0.000000, 0.000000, 0.005938) 15 O ( 0.000000, 0.000000, -0.021108) 16 O ( 0.000000, 0.000000, 0.010862) 17 O ( 0.000000, 0.000000, 0.010872) 18 O ( 0.000000, 0.000000, 0.001500) 19 O ( 0.000000, 0.000000, -0.002711) 20 O ( 0.000000, 0.000000, 0.000072) 21 O ( 0.000000, 0.000000, -0.000070) 22 O ( 0.000000, 0.000000, 0.094054) 23 O ( 0.000000, 0.000000, 0.014918) 24 O ( 0.000000, 0.000000, -0.002739) 25 O ( 0.000000, 0.000000, -0.001916) 26 O ( 0.000000, 0.000000, 0.128572) 27 O ( 0.000000, 0.000000, 0.014617) 28 O ( 0.000000, 0.000000, 0.014402) 29 O ( 0.000000, 0.000000, 0.005976) 30 O ( 0.000000, 0.000000, -0.021050) 31 O ( 0.000000, 0.000000, 0.010896) 32 O ( 0.000000, 0.000000, 0.010907) 33 O ( 0.000000, 0.000000, 0.007441) 34 O ( 0.000000, 0.000000, -0.007131) 35 O ( 0.000000, 0.000000, 0.000057) 36 O ( 0.000000, 0.000000, -0.000082) 37 O ( 0.000000, 0.000000, 0.035798) 38 O ( 0.000000, 0.000000, 0.019712) 39 O ( 0.000000, 0.000000, -0.002702) 40 O ( 0.000000, 0.000000, -0.001926) 41 O ( 0.000000, 0.000000, 0.014977) 42 O ( 0.000000, 0.000000, 0.014712) 43 O ( 0.000000, 0.000000, -0.131237) 44 O ( 0.000000, 0.000000, -0.130971) 45 O ( 0.000000, 0.000000, -0.137647) 46 Ru ( 0.000000, 0.000000, 0.168389) 47 Ru ( 0.000000, 0.000000, -0.523651) 48 Ru ( 0.000000, 0.000000, 0.060895) 49 Ru ( 0.000000, 0.000000, -0.035437) 50 Ru ( 0.000000, 0.000000, -0.071161) 51 Ru ( 0.000000, 0.000000, 0.050404) 52 Ru ( 0.000000, 0.000000, -0.033702) 53 Ru ( 0.000000, 0.000000, 0.167126) 54 Ru ( 0.000000, 0.000000, -0.543515) 55 Ru ( 0.000000, 0.000000, 0.061129) 56 Ru ( 0.000000, 0.000000, -0.025743) 57 Ru ( 0.000000, 0.000000, -0.071353) 58 Ru ( 0.000000, 0.000000, 0.158352) 59 Ru ( 0.000000, 0.000000, -0.032610) 60 Ru ( 0.000000, 0.000000, 0.168123) 61 Ru ( 0.000000, 0.000000, -0.545315) 62 Ru ( 0.000000, 0.000000, 0.037544) 63 Ru ( 0.000000, 0.000000, -0.025776) 64 Ru ( 0.000000, 0.000000, -0.001090) 65 Ru ( 0.000000, 0.000000, 0.159029) 66 Ru ( 0.000000, 0.000000, -0.060347) 67 O ( 0.000000, 0.000000, -0.052775) 68 O ( 0.000000, 0.000000, -0.020456) 69 O ( 0.000000, 0.000000, -0.021443) 70 O ( 0.000000, 0.000000, 0.003351) 71 Ni ( 0.000000, 0.000000, 0.656818) 72 Ni ( 0.000000, 0.000000, 0.654836) 73 Ni ( 0.000000, 0.000000, 0.065480) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.756667 Potential: -539.568908 External: +0.000000 XC: -385.869053 Entropy (-ST): -1.741265 Local: +24.429045 -------------------------- Free energy: -518.993514 Extrapolated: -518.122882 Dipole-layer corrected work functions: 5.655470, 6.808981 eV Spin contamination: 2.987417 electrons Fermi level: -6.23223 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34639 0.25266 -6.28303 0.20811 0 341 -6.31654 0.23304 -6.26601 0.19455 0 342 -6.24216 0.17494 -6.26015 0.18979 0 343 -6.18867 0.13093 -6.21173 0.14964 1 340 -6.37093 0.26671 -6.25285 0.18379 1 341 -6.24225 0.17501 -6.24765 0.17950 1 342 -6.16932 0.11591 -6.18509 0.12810 1 343 -6.16185 0.11033 -6.13548 0.09180 No gap Forces in eV/Ang: 0 O 0.00058 -0.01762 -0.36233 1 O 0.00141 0.01996 0.40635 2 O -0.46976 -0.00014 -0.66995 3 O 0.47016 -0.00016 -0.67026 4 O -0.00284 0.00635 0.00300 5 O 0.00273 -0.04578 0.18219 6 O -0.06009 -0.00064 -0.02993 7 O 0.05941 -0.00065 -0.02955 8 O 0.01105 -0.00113 -0.04738 9 O -0.00458 -0.02120 -0.02998 10 O -0.00224 0.00103 -0.02274 11 O 0.00369 0.00533 -0.02606 12 O 0.00404 -0.03474 -0.02930 13 O -0.04728 0.00830 -0.01190 14 O 0.00066 0.01616 -0.36229 15 O 0.00149 -0.01849 0.40571 16 O -0.47156 -0.00127 -0.67202 17 O 0.47155 -0.00090 -0.67172 18 O -0.00307 -0.00478 -0.01017 19 O 0.00138 0.03656 0.18236 20 O -0.02917 -0.00213 -0.07689 21 O 0.02673 -0.00435 -0.08162 22 O 0.00865 0.00762 -0.04325 23 O 0.00350 0.01930 0.02098 24 O -0.01275 0.00697 0.01546 25 O 0.01426 0.00973 0.02208 26 O -0.00098 0.04114 -0.03068 27 O 0.01255 -0.00431 0.01480 28 O -0.01302 -0.01112 0.02958 29 O -0.00066 -0.00004 -0.42398 30 O 0.00225 -0.00079 0.39582 31 O -0.47182 0.00142 -0.67231 32 O 0.47186 0.00106 -0.67199 33 O 0.02064 0.00283 0.00178 34 O 0.00208 -0.00144 0.75867 35 O -0.02670 -0.00055 -0.08033 36 O 0.02432 0.00164 -0.08525 37 O 0.00673 0.00031 0.04336 38 O -0.00538 -0.00754 0.00687 39 O -0.01484 -0.01629 0.01710 40 O 0.01520 -0.01643 0.02684 41 O 0.00691 -0.00474 0.00392 42 O -0.01185 -0.00952 0.03909 43 O 0.00050 -0.00628 1.48704 44 O 0.00043 0.00673 1.48683 45 O 0.00007 0.00046 1.48741 46 Ru -0.00014 -0.00521 1.65151 47 Ru -0.00132 0.00045 -2.40547 48 Ru -0.00386 -0.06132 0.43637 49 Ru -0.00382 -0.00075 -0.49713 50 Ru 0.00069 0.03236 0.03265 51 Ru -0.00671 0.00208 0.06179 52 Ru -0.00769 0.03273 -0.01022 53 Ru -0.00012 0.00509 1.65107 54 Ru -0.00101 -0.01087 -2.43053 55 Ru -0.00419 0.05204 0.44418 56 Ru 0.00195 0.15747 -0.27523 57 Ru 0.00035 -0.03350 0.03252 58 Ru -0.00490 -0.02323 -0.03022 59 Ru -0.00764 -0.02470 -0.01496 60 Ru -0.00015 0.00005 1.67071 61 Ru -0.00112 0.01033 -2.43290 62 Ru -0.00757 0.00129 0.42612 63 Ru 0.00197 -0.15486 -0.27453 64 Ru 0.00660 -0.00576 0.06333 65 Ru -0.00297 0.02892 -0.02728 66 Ru -0.00280 0.01366 -0.01652 67 O -0.01463 -0.00576 -0.00419 68 O -0.02079 -0.09001 0.00626 69 O -0.00373 0.09977 0.00722 70 O 0.08129 -0.00081 0.02382 71 Ni -0.00016 -0.00188 0.00103 72 Ni 0.00018 0.01144 0.00640 73 Ni -0.00312 0.00238 -0.02330 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195716 -0.017115 20.172174 ( 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 -0.020400 0.085497 23.251752 ( 0.0000, 0.0000, 0.0000) 9 O 3.197816 0.001618 22.662318 ( 0.0000, 0.0000, 0.0000) 10 O 1.255393 1.551949 21.352378 ( 0.0000, 0.0000, 0.0000) 11 O 5.135563 1.550983 21.341022 ( 0.0000, 0.0000, 0.0000) 12 O -0.000380 0.035393 25.682377 ( 0.0000, 0.0000, 0.0000) 13 O 4.405494 1.552658 24.564803 ( 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 3.195495 3.122249 20.173618 ( 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 -0.021751 3.018285 23.250263 ( 0.0000, 0.0000, 0.0000) 23 O 3.197262 3.104291 22.656862 ( 0.0000, 0.0000, 0.0000) 24 O 1.240946 4.675127 21.430722 ( 0.0000, 0.0000, 0.0000) 25 O 5.150020 4.677030 21.424269 ( 0.0000, 0.0000, 0.0000) 26 O 0.000259 3.069348 25.680766 ( 0.0000, 0.0000, 0.0000) 27 O 4.433451 4.634818 24.617518 ( 0.0000, 0.0000, 0.0000) 28 O 1.954112 4.632989 24.614403 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194119 6.216721 20.160960 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006237 6.216677 23.462881 ( 0.0000, 0.0000, 0.0000) 38 O 3.197125 6.215948 22.741164 ( 0.0000, 0.0000, 0.0000) 39 O 1.241878 7.758322 21.430405 ( 0.0000, 0.0000, 0.0000) 40 O 5.149643 7.756522 21.424412 ( 0.0000, 0.0000, 0.0000) 41 O 4.431973 7.795967 24.624556 ( 0.0000, 0.0000, 0.0000) 42 O 1.955220 7.796781 24.617776 ( 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 -0.001279 -0.002654 21.405810 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197342 1.552076 21.433110 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194242 0.002944 24.907478 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001451 3.108602 21.405162 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196629 4.672479 21.457429 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194337 3.103527 24.905481 ( 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 -0.002341 6.216922 21.492242 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196650 7.760789 21.458453 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194032 6.215710 24.835125 ( 0.0000, 0.0000, 0.0000) 67 O 3.195147 6.200958 26.533586 ( 0.0000, 0.0000, 0.0000) 68 O 3.199840 3.089170 26.583844 ( 0.0000, 0.0000, 0.0000) 69 O 3.195148 0.023911 26.586432 ( 0.0000, 0.0000, 0.0000) 70 O 1.982888 1.553825 24.560609 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003610 7.893016 24.541175 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003417 4.537153 24.539012 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004454 1.552195 24.532537 ( 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 18:37:01 -4.45 +inf -518.127586 2 1 +0.3930 iter: 2 18:38:04 -3.37 -3.01 -519.800467 3 1 +1.9467 iter: 3 18:39:07 -3.16 -2.02 -518.128779 2 1 +1.3880 iter: 4 18:40:09 -3.95 -2.81 -518.131960 2 1 +1.1395 iter: 5 18:41:12 -4.34 -2.97 -518.137779 2 1 +1.0179 iter: 6 18:42:15 -4.44 -3.01 -518.110782 2 1 +0.8142 iter: 7 18:43:18 -4.54 -3.46 -518.111482 2 1 +0.6651 iter: 8 18:44:20 -4.55 -3.45 -518.118865 2 1 +0.6180 iter: 9 18:45:23 -4.72 -3.81 -518.126148 3 1 +0.6116 iter: 10 18:46:26 -5.07 -3.62 -518.120341 2 1 +0.5274 iter: 11 18:47:28 -5.18 -3.59 -518.123103 2 1 +0.5240 iter: 12 18:48:32 -5.48 -4.22 -518.123555 2 1 +0.5122 iter: 13 18:49:34 -5.76 -4.17 -518.123798 2 1 +0.5049 iter: 14 18:50:37 -6.08 -4.15 -518.124275 2 1 +0.5016 iter: 15 18:51:40 -6.55 -4.15 -518.123520 2 1 +0.4942 iter: 16 18:52:43 -6.74 -4.04 -518.124881 2 1 +0.5034 iter: 17 18:53:46 -7.13 -4.19 -518.124342 2 1 +0.5041 iter: 18 18:54:48 -6.31 -4.20 -518.122751 2 1 +0.4762 iter: 19 18:55:51 -6.14 -3.59 -518.121493 2 1 +0.4477 iter: 20 18:56:54 -6.15 -3.43 -518.121626 2 1 +0.4476 iter: 21 18:57:57 -6.01 -3.51 -518.124015 2 1 +0.4933 iter: 22 18:59:00 -6.12 -4.21 -518.124216 2 1 +0.5154 iter: 23 19:00:03 -6.31 -4.33 -518.124002 2 1 +0.5208 iter: 24 19:01:06 -6.63 -4.52 -518.123961 2 1 +0.5232 iter: 25 19:02:11 -6.84 -4.54 -518.123506 2 1 +0.5165 iter: 26 19:03:14 -7.64 -4.44 -518.123719 2 1 +0.5162 Converged after 26 iterations. Dipole moment: (-52.050150, -57.024265, -0.380057) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.520904) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006066) 1 O ( 0.000000, 0.000000, -0.021138) 2 O ( 0.000000, 0.000000, 0.010705) 3 O ( 0.000000, 0.000000, 0.010754) 4 O ( 0.000000, 0.000000, 0.001535) 5 O ( 0.000000, 0.000000, -0.002837) 6 O ( 0.000000, 0.000000, 0.001042) 7 O ( 0.000000, 0.000000, 0.000978) 8 O ( 0.000000, 0.000000, 0.094594) 9 O ( 0.000000, 0.000000, 0.015021) 10 O ( 0.000000, 0.000000, -0.003480) 11 O ( 0.000000, 0.000000, -0.002786) 12 O ( 0.000000, 0.000000, 0.132019) 13 O ( 0.000000, 0.000000, 0.003413) 14 O ( 0.000000, 0.000000, 0.006030) 15 O ( 0.000000, 0.000000, -0.021109) 16 O ( 0.000000, 0.000000, 0.011081) 17 O ( 0.000000, 0.000000, 0.011092) 18 O ( 0.000000, 0.000000, 0.001372) 19 O ( 0.000000, 0.000000, -0.002835) 20 O ( 0.000000, 0.000000, 0.000101) 21 O ( 0.000000, 0.000000, -0.000039) 22 O ( 0.000000, 0.000000, 0.094504) 23 O ( 0.000000, 0.000000, 0.015182) 24 O ( 0.000000, 0.000000, -0.002828) 25 O ( 0.000000, 0.000000, -0.002021) 26 O ( 0.000000, 0.000000, 0.131894) 27 O ( 0.000000, 0.000000, 0.014863) 28 O ( 0.000000, 0.000000, 0.014648) 29 O ( 0.000000, 0.000000, 0.006193) 30 O ( 0.000000, 0.000000, -0.021016) 31 O ( 0.000000, 0.000000, 0.011113) 32 O ( 0.000000, 0.000000, 0.011125) 33 O ( 0.000000, 0.000000, 0.007115) 34 O ( 0.000000, 0.000000, -0.007215) 35 O ( 0.000000, 0.000000, 0.000088) 36 O ( 0.000000, 0.000000, -0.000050) 37 O ( 0.000000, 0.000000, 0.035838) 38 O ( 0.000000, 0.000000, 0.020402) 39 O ( 0.000000, 0.000000, -0.002793) 40 O ( 0.000000, 0.000000, -0.002029) 41 O ( 0.000000, 0.000000, 0.015241) 42 O ( 0.000000, 0.000000, 0.014978) 43 O ( 0.000000, 0.000000, -0.132657) 44 O ( 0.000000, 0.000000, -0.132392) 45 O ( 0.000000, 0.000000, -0.138956) 46 Ru ( 0.000000, 0.000000, 0.170034) 47 Ru ( 0.000000, 0.000000, -0.528425) 48 Ru ( 0.000000, 0.000000, 0.061702) 49 Ru ( 0.000000, 0.000000, -0.036203) 50 Ru ( 0.000000, 0.000000, -0.069281) 51 Ru ( 0.000000, 0.000000, 0.049671) 52 Ru ( 0.000000, 0.000000, -0.036381) 53 Ru ( 0.000000, 0.000000, 0.168835) 54 Ru ( 0.000000, 0.000000, -0.547070) 55 Ru ( 0.000000, 0.000000, 0.061893) 56 Ru ( 0.000000, 0.000000, -0.026062) 57 Ru ( 0.000000, 0.000000, -0.069481) 58 Ru ( 0.000000, 0.000000, 0.158553) 59 Ru ( 0.000000, 0.000000, -0.035196) 60 Ru ( 0.000000, 0.000000, 0.171676) 61 Ru ( 0.000000, 0.000000, -0.548904) 62 Ru ( 0.000000, 0.000000, 0.038576) 63 Ru ( 0.000000, 0.000000, -0.026093) 64 Ru ( 0.000000, 0.000000, -0.003875) 65 Ru ( 0.000000, 0.000000, 0.159182) 66 Ru ( 0.000000, 0.000000, -0.064408) 67 O ( 0.000000, 0.000000, -0.055689) 68 O ( 0.000000, 0.000000, -0.022137) 69 O ( 0.000000, 0.000000, -0.023195) 70 O ( 0.000000, 0.000000, 0.003550) 71 Ni ( 0.000000, 0.000000, 0.657848) 72 Ni ( 0.000000, 0.000000, 0.655770) 73 Ni ( 0.000000, 0.000000, 0.066634) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.859190 Potential: -539.650489 External: +0.000000 XC: -385.890726 Entropy (-ST): -1.741134 Local: +24.428873 -------------------------- Free energy: -518.994286 Extrapolated: -518.123719 Dipole-layer corrected work functions: 5.655246, 6.808306 eV Spin contamination: 3.019351 electrons Fermi level: -6.23178 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34541 0.25234 -6.28314 0.20855 0 341 -6.31605 0.23302 -6.26586 0.19480 0 342 -6.24156 0.17481 -6.26023 0.19022 0 343 -6.18909 0.13163 -6.21115 0.14954 1 340 -6.37105 0.26701 -6.25282 0.18414 1 341 -6.24154 0.17480 -6.24677 0.17914 1 342 -6.16868 0.11577 -6.18526 0.12859 1 343 -6.16125 0.11021 -6.13566 0.09221 No gap Forces in eV/Ang: 0 O 0.00058 -0.01801 -0.36416 1 O 0.00140 0.01991 0.40633 2 O -0.47106 -0.00012 -0.66841 3 O 0.47148 -0.00015 -0.66872 4 O -0.00229 -0.00813 0.01231 5 O 0.00244 -0.04776 0.17894 6 O -0.06065 -0.00060 -0.03033 7 O 0.06007 -0.00065 -0.03054 8 O 0.01065 0.00863 -0.05215 9 O -0.00424 -0.02772 -0.02761 10 O -0.00028 0.00207 -0.02563 11 O 0.00551 0.00839 -0.02551 12 O 0.00153 -0.03819 -0.03684 13 O -0.03857 0.00712 -0.00759 14 O 0.00065 0.01636 -0.36402 15 O 0.00148 -0.01853 0.40501 16 O -0.47277 -0.00132 -0.67060 17 O 0.47277 -0.00095 -0.67033 18 O -0.00267 0.00939 -0.00329 19 O 0.00124 0.03795 0.17821 20 O -0.02873 -0.00175 -0.07453 21 O 0.02630 -0.00343 -0.07902 22 O 0.01008 -0.00486 -0.05025 23 O 0.00279 0.02591 0.02935 24 O -0.01355 0.00351 0.01560 25 O 0.01573 0.00379 0.02257 26 O -0.00227 0.04763 -0.03456 27 O 0.00925 -0.00053 0.01606 28 O -0.00867 -0.00983 0.03064 29 O -0.00058 -0.00006 -0.42522 30 O 0.00207 -0.00073 0.39191 31 O -0.47307 0.00145 -0.67086 32 O 0.47310 0.00109 -0.67057 33 O 0.02286 0.00273 -0.01118 34 O 0.00195 -0.00196 0.75209 35 O -0.02661 -0.00086 -0.07754 36 O 0.02424 0.00084 -0.08210 37 O 0.00449 -0.00065 0.05416 38 O -0.00763 -0.00893 -0.00724 39 O -0.01656 -0.01285 0.01719 40 O 0.01588 -0.01098 0.02780 41 O 0.00231 -0.01002 0.00197 42 O -0.00557 -0.01826 0.03751 43 O 0.00047 -0.00615 1.48608 44 O 0.00040 0.00651 1.48585 45 O 0.00009 0.00054 1.48676 46 Ru -0.00013 -0.00518 1.65628 47 Ru -0.00131 0.00048 -2.40772 48 Ru -0.00360 -0.06137 0.43690 49 Ru -0.00402 -0.00045 -0.49891 50 Ru -0.00011 0.02591 0.03143 51 Ru -0.00404 0.00019 0.04813 52 Ru -0.00227 0.02336 -0.01649 53 Ru -0.00012 0.00505 1.65586 54 Ru -0.00097 -0.01016 -2.43268 55 Ru -0.00385 0.05212 0.44423 56 Ru 0.00179 0.15881 -0.27293 57 Ru -0.00015 -0.02669 0.02904 58 Ru -0.00218 -0.03184 -0.02081 59 Ru -0.00306 -0.01737 -0.02938 60 Ru -0.00015 0.00006 1.67531 61 Ru -0.00106 0.00960 -2.43481 62 Ru -0.00649 0.00137 0.42339 63 Ru 0.00186 -0.15655 -0.27195 64 Ru 0.00512 -0.00252 0.05152 65 Ru -0.00065 0.03608 -0.01788 66 Ru -0.00223 0.00878 0.00060 67 O -0.01681 -0.00947 -0.01165 68 O -0.02253 -0.10598 0.01634 69 O -0.00112 0.11145 0.01225 70 O 0.08094 -0.00408 0.02843 71 Ni -0.00051 -0.00686 -0.00411 72 Ni 0.00007 0.01349 0.00111 73 Ni -0.00323 0.00295 -0.02948 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195647 -0.017325 20.172838 ( 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 -0.019118 0.086280 23.249837 ( 0.0000, 0.0000, 0.0000) 9 O 3.197493 -0.000211 22.664321 ( 0.0000, 0.0000, 0.0000) 10 O 1.255922 1.552049 21.351768 ( 0.0000, 0.0000, 0.0000) 11 O 5.135411 1.551571 21.340832 ( 0.0000, 0.0000, 0.0000) 12 O -0.000530 0.031575 25.680037 ( 0.0000, 0.0000, 0.0000) 13 O 4.404087 1.553058 24.565878 ( 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 3.195415 3.122628 20.173303 ( 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 -0.020251 3.017487 23.248383 ( 0.0000, 0.0000, 0.0000) 23 O 3.197315 3.105854 22.661681 ( 0.0000, 0.0000, 0.0000) 24 O 1.240052 4.674812 21.432213 ( 0.0000, 0.0000, 0.0000) 25 O 5.151187 4.676581 21.426424 ( 0.0000, 0.0000, 0.0000) 26 O -0.000026 3.073955 25.678688 ( 0.0000, 0.0000, 0.0000) 27 O 4.433676 4.636337 24.618650 ( 0.0000, 0.0000, 0.0000) 28 O 1.953971 4.633824 24.616379 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195434 6.216852 20.160695 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005691 6.216661 23.467371 ( 0.0000, 0.0000, 0.0000) 38 O 3.196562 6.215623 22.736853 ( 0.0000, 0.0000, 0.0000) 39 O 1.240812 7.757929 21.432102 ( 0.0000, 0.0000, 0.0000) 40 O 5.150830 7.756293 21.426923 ( 0.0000, 0.0000, 0.0000) 41 O 4.431897 7.794059 24.625106 ( 0.0000, 0.0000, 0.0000) 42 O 1.955221 7.794062 24.620502 ( 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 -0.001300 -0.001786 21.406491 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197127 1.552259 21.435144 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194095 0.003505 24.906891 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001488 3.107570 21.405912 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196507 4.670725 21.456324 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194220 3.103510 24.904616 ( 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 -0.002116 6.216713 21.494947 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196614 7.762644 21.457324 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193891 6.216171 24.835926 ( 0.0000, 0.0000, 0.0000) 67 O 3.193783 6.200552 26.534626 ( 0.0000, 0.0000, 0.0000) 68 O 3.197893 3.085204 26.583679 ( 0.0000, 0.0000, 0.0000) 69 O 3.195434 0.027811 26.586403 ( 0.0000, 0.0000, 0.0000) 70 O 1.986197 1.553228 24.563489 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003692 7.891956 24.541566 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003382 4.538690 24.539747 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004562 1.552258 24.531871 ( 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 19:05:38 -3.14 +inf -518.645282 3 1 +1.4413 iter: 2 19:06:41 -1.91 -2.29 -569.933609 3 1 +0.0219 iter: 3 19:07:45 -1.97 -1.31 -518.139799 4 1 +0.7988 iter: 4 19:08:49 -2.89 -2.58 -518.141202 3 1 +0.5930 iter: 5 19:09:53 -3.36 -2.89 -518.122186 3 1 +0.4662 iter: 6 19:10:56 -3.86 -3.16 -518.127658 3 1 +0.3861 iter: 7 19:11:59 -3.96 -3.07 -518.132033 3 1 +0.5688 iter: 8 19:13:03 -4.56 -3.26 -518.121374 2 1 +0.5183 iter: 9 19:14:07 -5.05 -3.64 -518.122500 2 1 +0.5061 iter: 10 19:15:10 -5.21 -3.64 -518.130491 2 1 +0.5624 iter: 11 19:16:14 -5.51 -3.50 -518.121608 3 1 +0.5230 iter: 12 19:17:17 -5.80 -3.74 -518.122790 2 1 +0.4961 iter: 13 19:18:21 -6.16 -3.61 -518.122515 2 1 +0.4836 iter: 14 19:19:24 -6.28 -3.61 -518.122799 2 1 +0.4824 iter: 15 19:20:28 -6.29 -3.63 -518.124597 2 1 +0.5157 iter: 16 19:21:32 -6.42 -3.93 -518.123767 2 1 +0.5216 iter: 17 19:22:36 -6.21 -4.05 -518.125624 2 1 +0.5285 iter: 18 19:23:39 -6.23 -4.06 -518.123136 2 1 +0.5131 iter: 19 19:24:43 -6.35 -4.07 -518.124043 2 1 +0.5117 iter: 20 19:25:46 -6.27 -4.30 -518.124892 2 1 +0.5294 iter: 21 19:26:50 -6.50 -4.02 -518.123756 2 1 +0.5227 iter: 22 19:27:53 -6.92 -4.44 -518.124303 2 1 +0.5249 iter: 23 19:28:57 -7.29 -4.39 -518.123899 2 1 +0.5223 iter: 24 19:30:00 -7.82 -4.50 -518.124077 2 1 +0.5213 Converged after 24 iterations. Dipole moment: (-52.224657, -56.993245, -0.381412) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.524961) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006026) 1 O ( 0.000000, 0.000000, -0.020935) 2 O ( 0.000000, 0.000000, 0.010574) 3 O ( 0.000000, 0.000000, 0.010619) 4 O ( 0.000000, 0.000000, 0.001507) 5 O ( 0.000000, 0.000000, -0.002803) 6 O ( 0.000000, 0.000000, 0.001045) 7 O ( 0.000000, 0.000000, 0.000982) 8 O ( 0.000000, 0.000000, 0.093787) 9 O ( 0.000000, 0.000000, 0.014887) 10 O ( 0.000000, 0.000000, -0.003464) 11 O ( 0.000000, 0.000000, -0.002874) 12 O ( 0.000000, 0.000000, 0.129881) 13 O ( 0.000000, 0.000000, 0.003356) 14 O ( 0.000000, 0.000000, 0.006000) 15 O ( 0.000000, 0.000000, -0.020923) 16 O ( 0.000000, 0.000000, 0.010991) 17 O ( 0.000000, 0.000000, 0.011001) 18 O ( 0.000000, 0.000000, 0.001385) 19 O ( 0.000000, 0.000000, -0.002798) 20 O ( 0.000000, 0.000000, 0.000109) 21 O ( 0.000000, 0.000000, -0.000018) 22 O ( 0.000000, 0.000000, 0.093859) 23 O ( 0.000000, 0.000000, 0.014911) 24 O ( 0.000000, 0.000000, -0.002759) 25 O ( 0.000000, 0.000000, -0.002031) 26 O ( 0.000000, 0.000000, 0.130256) 27 O ( 0.000000, 0.000000, 0.014831) 28 O ( 0.000000, 0.000000, 0.014639) 29 O ( 0.000000, 0.000000, 0.006279) 30 O ( 0.000000, 0.000000, -0.020808) 31 O ( 0.000000, 0.000000, 0.011019) 32 O ( 0.000000, 0.000000, 0.011029) 33 O ( 0.000000, 0.000000, 0.006557) 34 O ( 0.000000, 0.000000, -0.007185) 35 O ( 0.000000, 0.000000, 0.000102) 36 O ( 0.000000, 0.000000, -0.000022) 37 O ( 0.000000, 0.000000, 0.036185) 38 O ( 0.000000, 0.000000, 0.020435) 39 O ( 0.000000, 0.000000, -0.002741) 40 O ( 0.000000, 0.000000, -0.002034) 41 O ( 0.000000, 0.000000, 0.015245) 42 O ( 0.000000, 0.000000, 0.015027) 43 O ( 0.000000, 0.000000, -0.130964) 44 O ( 0.000000, 0.000000, -0.130773) 45 O ( 0.000000, 0.000000, -0.137059) 46 Ru ( 0.000000, 0.000000, 0.168849) 47 Ru ( 0.000000, 0.000000, -0.524498) 48 Ru ( 0.000000, 0.000000, 0.061525) 49 Ru ( 0.000000, 0.000000, -0.036525) 50 Ru ( 0.000000, 0.000000, -0.067191) 51 Ru ( 0.000000, 0.000000, 0.048116) 52 Ru ( 0.000000, 0.000000, -0.036812) 53 Ru ( 0.000000, 0.000000, 0.167775) 54 Ru ( 0.000000, 0.000000, -0.541793) 55 Ru ( 0.000000, 0.000000, 0.061647) 56 Ru ( 0.000000, 0.000000, -0.025905) 57 Ru ( 0.000000, 0.000000, -0.067365) 58 Ru ( 0.000000, 0.000000, 0.156776) 59 Ru ( 0.000000, 0.000000, -0.035190) 60 Ru ( 0.000000, 0.000000, 0.172024) 61 Ru ( 0.000000, 0.000000, -0.543235) 62 Ru ( 0.000000, 0.000000, 0.038560) 63 Ru ( 0.000000, 0.000000, -0.025953) 64 Ru ( 0.000000, 0.000000, -0.004534) 65 Ru ( 0.000000, 0.000000, 0.157369) 66 Ru ( 0.000000, 0.000000, -0.065940) 67 O ( 0.000000, 0.000000, -0.056037) 68 O ( 0.000000, 0.000000, -0.022247) 69 O ( 0.000000, 0.000000, -0.023526) 70 O ( 0.000000, 0.000000, 0.003486) 71 Ni ( 0.000000, 0.000000, 0.653941) 72 Ni ( 0.000000, 0.000000, 0.651663) 73 Ni ( 0.000000, 0.000000, 0.066322) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.016204 Potential: -539.795966 External: +0.000000 XC: -385.902721 Entropy (-ST): -1.743023 Local: +24.429918 -------------------------- Free energy: -518.995589 Extrapolated: -518.124077 Dipole-layer corrected work functions: 5.654723, 6.811895 eV Spin contamination: 3.000268 electrons Fermi level: -6.23331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34681 0.25225 -6.28246 0.20682 0 341 -6.31660 0.23233 -6.26631 0.19392 0 342 -6.24190 0.17382 -6.26119 0.18975 0 343 -6.19007 0.13119 -6.21054 0.14777 1 340 -6.37202 0.26671 -6.25637 0.18580 1 341 -6.24345 0.17511 -6.24913 0.17982 1 342 -6.17017 0.11573 -6.18807 0.12960 1 343 -6.16240 0.10993 -6.13722 0.09224 No gap Forces in eV/Ang: 0 O 0.00057 -0.01993 -0.36280 1 O 0.00138 0.01743 0.40596 2 O -0.47036 -0.00005 -0.66841 3 O 0.47077 -0.00006 -0.66869 4 O 0.00034 0.00570 0.00190 5 O 0.00182 -0.04904 0.18393 6 O -0.05979 -0.00105 -0.02894 7 O 0.05913 -0.00115 -0.02951 8 O 0.00951 0.00169 0.00081 9 O -0.00389 0.00921 -0.03381 10 O 0.00757 0.00084 -0.02369 11 O -0.00909 0.00138 -0.01786 12 O 0.00148 0.02132 -0.01543 13 O 0.03095 0.00013 -0.02924 14 O 0.00063 0.01812 -0.36276 15 O 0.00150 -0.01641 0.40481 16 O -0.47193 -0.00163 -0.67018 17 O 0.47194 -0.00132 -0.66996 18 O -0.00066 -0.00320 0.00295 19 O 0.00139 0.03875 0.18274 20 O -0.02902 -0.00228 -0.07563 21 O 0.02690 -0.00231 -0.07862 22 O 0.00941 0.00226 0.00793 23 O -0.00134 -0.00232 -0.02743 24 O 0.00320 0.00534 0.00755 25 O -0.01133 0.00503 0.00580 26 O -0.00287 -0.02063 -0.01234 27 O 0.00056 -0.01081 0.00901 28 O -0.00586 -0.00725 0.01163 29 O -0.00046 -0.00026 -0.42465 30 O 0.00120 -0.00043 0.38590 31 O -0.47223 0.00167 -0.67035 32 O 0.47226 0.00137 -0.67011 33 O 0.00843 0.00017 0.01959 34 O 0.00232 -0.00313 0.76871 35 O -0.02762 0.00041 -0.07751 36 O 0.02554 0.00055 -0.08059 37 O -0.00774 -0.00140 0.01251 38 O -0.00461 -0.00339 -0.01183 39 O -0.00027 -0.00371 0.00792 40 O -0.01059 -0.00348 0.00564 41 O -0.00416 0.01886 0.00041 42 O -0.00573 0.03574 0.00495 43 O 0.00037 -0.00568 1.48989 44 O 0.00034 0.00587 1.48973 45 O 0.00013 0.00066 1.48967 46 Ru -0.00012 -0.00534 1.65673 47 Ru -0.00123 0.00046 -2.40596 48 Ru -0.00353 -0.05240 0.44548 49 Ru -0.00367 -0.00018 -0.49669 50 Ru -0.00085 0.00611 -0.01148 51 Ru 0.00118 0.01479 0.04876 52 Ru 0.01299 -0.02383 0.01488 53 Ru -0.00010 0.00528 1.65644 54 Ru -0.00084 -0.00854 -2.42750 55 Ru -0.00400 0.04406 0.44684 56 Ru 0.00169 0.16068 -0.26543 57 Ru 0.00215 -0.00380 -0.01385 58 Ru 0.00186 -0.01462 0.00415 59 Ru 0.01581 0.01909 0.00523 60 Ru -0.00016 -0.00000 1.67609 61 Ru -0.00086 0.00803 -2.42888 62 Ru -0.00408 0.00070 0.42313 63 Ru 0.00169 -0.15795 -0.26428 64 Ru 0.00086 -0.00509 0.04430 65 Ru 0.00065 -0.00481 -0.00218 66 Ru 0.00430 -0.00875 0.02041 67 O -0.00994 -0.01383 -0.03449 68 O -0.00804 -0.09472 0.00620 69 O 0.00183 0.08048 -0.00262 70 O -0.04738 0.00300 -0.02277 71 Ni 0.00028 -0.02426 -0.01937 72 Ni -0.00096 0.02152 -0.01682 73 Ni 0.00490 0.00598 -0.01435 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195479 -0.018365 20.173469 ( 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 -0.019183 0.087558 23.247926 ( 0.0000, 0.0000, 0.0000) 9 O 3.197363 -0.001076 22.662490 ( 0.0000, 0.0000, 0.0000) 10 O 1.256401 1.552210 21.350368 ( 0.0000, 0.0000, 0.0000) 11 O 5.134987 1.551968 21.338799 ( 0.0000, 0.0000, 0.0000) 12 O -0.000350 0.032444 25.678157 ( 0.0000, 0.0000, 0.0000) 13 O 4.404845 1.553164 24.563832 ( 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 3.195253 3.123753 20.173315 ( 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 -0.020389 3.016385 23.246603 ( 0.0000, 0.0000, 0.0000) 23 O 3.197353 3.106757 22.661178 ( 0.0000, 0.0000, 0.0000) 24 O 1.239812 4.674949 21.432368 ( 0.0000, 0.0000, 0.0000) 25 O 5.151300 4.676619 21.426315 ( 0.0000, 0.0000, 0.0000) 26 O 0.000078 3.073610 25.677019 ( 0.0000, 0.0000, 0.0000) 27 O 4.433612 4.635826 24.619298 ( 0.0000, 0.0000, 0.0000) 28 O 1.953922 4.632714 24.617887 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195882 6.216939 20.157731 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005806 6.216724 23.469720 ( 0.0000, 0.0000, 0.0000) 38 O 3.196165 6.215505 22.737767 ( 0.0000, 0.0000, 0.0000) 39 O 1.240463 7.757638 21.432358 ( 0.0000, 0.0000, 0.0000) 40 O 5.151059 7.756059 21.427099 ( 0.0000, 0.0000, 0.0000) 41 O 4.431784 7.795716 24.624886 ( 0.0000, 0.0000, 0.0000) 42 O 1.955235 7.794516 24.621672 ( 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 -0.001378 -0.002077 21.404520 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197072 1.552764 21.433551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194440 0.003784 24.907287 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001572 3.108006 21.404078 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196474 4.671655 21.455895 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194560 3.104206 24.905078 ( 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 -0.002204 6.216651 21.495413 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196590 7.761353 21.456574 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193858 6.216683 24.832404 ( 0.0000, 0.0000, 0.0000) 67 O 3.193881 6.200241 26.531111 ( 0.0000, 0.0000, 0.0000) 68 O 3.197665 3.076927 26.583697 ( 0.0000, 0.0000, 0.0000) 69 O 3.195406 0.035504 26.586255 ( 0.0000, 0.0000, 0.0000) 70 O 1.985839 1.553099 24.561574 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003721 7.893127 24.541223 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003422 4.537804 24.539688 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004521 1.552319 24.530033 ( 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 19:32:26 -3.28 +inf -518.135754 3 1 +0.4704 iter: 2 19:33:30 -3.73 -3.16 -518.521823 3 1 +1.2561 iter: 3 19:34:33 -3.75 -2.33 -518.102313 3 1 +0.7699 iter: 4 19:35:36 -4.35 -3.12 -518.140368 3 1 +0.7438 iter: 5 19:36:43 -4.87 -3.10 -518.126523 3 1 +0.6424 iter: 6 19:37:48 -5.01 -3.43 -518.124431 2 1 +0.5665 iter: 7 19:38:51 -5.21 -3.96 -518.125368 2 1 +0.5290 iter: 8 19:39:55 -5.48 -3.90 -518.126492 2 1 +0.5257 iter: 9 19:40:59 -5.97 -4.07 -518.126235 2 1 +0.5216 iter: 10 19:42:02 -6.35 -4.09 -518.126579 2 1 +0.5245 iter: 11 19:43:06 -6.30 -4.02 -518.126696 2 1 +0.5192 iter: 12 19:44:10 -6.29 -4.21 -518.125460 2 1 +0.5099 iter: 13 19:45:14 -6.69 -4.22 -518.126654 2 1 +0.5170 iter: 14 19:46:17 -6.95 -4.42 -518.126135 2 1 +0.5136 iter: 15 19:47:20 -7.14 -4.49 -518.126780 2 1 +0.5175 iter: 16 19:48:24 -7.45 -4.54 -518.126601 2 1 +0.5180 Converged after 16 iterations. Dipole moment: (-52.209857, -57.483129, -0.381086) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.519236) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006125) 1 O ( 0.000000, 0.000000, -0.021070) 2 O ( 0.000000, 0.000000, 0.010705) 3 O ( 0.000000, 0.000000, 0.010748) 4 O ( 0.000000, 0.000000, 0.001402) 5 O ( 0.000000, 0.000000, -0.002907) 6 O ( 0.000000, 0.000000, 0.001064) 7 O ( 0.000000, 0.000000, 0.000998) 8 O ( 0.000000, 0.000000, 0.094345) 9 O ( 0.000000, 0.000000, 0.015153) 10 O ( 0.000000, 0.000000, -0.003487) 11 O ( 0.000000, 0.000000, -0.002936) 12 O ( 0.000000, 0.000000, 0.133399) 13 O ( 0.000000, 0.000000, 0.003468) 14 O ( 0.000000, 0.000000, 0.006106) 15 O ( 0.000000, 0.000000, -0.021077) 16 O ( 0.000000, 0.000000, 0.011160) 17 O ( 0.000000, 0.000000, 0.011169) 18 O ( 0.000000, 0.000000, 0.001328) 19 O ( 0.000000, 0.000000, -0.002903) 20 O ( 0.000000, 0.000000, 0.000097) 21 O ( 0.000000, 0.000000, -0.000025) 22 O ( 0.000000, 0.000000, 0.094524) 23 O ( 0.000000, 0.000000, 0.015035) 24 O ( 0.000000, 0.000000, -0.002783) 25 O ( 0.000000, 0.000000, -0.002085) 26 O ( 0.000000, 0.000000, 0.134168) 27 O ( 0.000000, 0.000000, 0.015026) 28 O ( 0.000000, 0.000000, 0.014838) 29 O ( 0.000000, 0.000000, 0.006489) 30 O ( 0.000000, 0.000000, -0.020967) 31 O ( 0.000000, 0.000000, 0.011184) 32 O ( 0.000000, 0.000000, 0.011193) 33 O ( 0.000000, 0.000000, 0.006624) 34 O ( 0.000000, 0.000000, -0.007287) 35 O ( 0.000000, 0.000000, 0.000094) 36 O ( 0.000000, 0.000000, -0.000025) 37 O ( 0.000000, 0.000000, 0.036728) 38 O ( 0.000000, 0.000000, 0.020973) 39 O ( 0.000000, 0.000000, -0.002782) 40 O ( 0.000000, 0.000000, -0.002090) 41 O ( 0.000000, 0.000000, 0.015452) 42 O ( 0.000000, 0.000000, 0.015269) 43 O ( 0.000000, 0.000000, -0.131974) 44 O ( 0.000000, 0.000000, -0.131884) 45 O ( 0.000000, 0.000000, -0.138137) 46 Ru ( 0.000000, 0.000000, 0.170303) 47 Ru ( 0.000000, 0.000000, -0.528216) 48 Ru ( 0.000000, 0.000000, 0.061865) 49 Ru ( 0.000000, 0.000000, -0.036973) 50 Ru ( 0.000000, 0.000000, -0.065731) 51 Ru ( 0.000000, 0.000000, 0.046581) 52 Ru ( 0.000000, 0.000000, -0.038015) 53 Ru ( 0.000000, 0.000000, 0.169387) 54 Ru ( 0.000000, 0.000000, -0.545365) 55 Ru ( 0.000000, 0.000000, 0.061935) 56 Ru ( 0.000000, 0.000000, -0.025855) 57 Ru ( 0.000000, 0.000000, -0.065871) 58 Ru ( 0.000000, 0.000000, 0.159017) 59 Ru ( 0.000000, 0.000000, -0.035871) 60 Ru ( 0.000000, 0.000000, 0.174681) 61 Ru ( 0.000000, 0.000000, -0.546141) 62 Ru ( 0.000000, 0.000000, 0.038239) 63 Ru ( 0.000000, 0.000000, -0.025909) 64 Ru ( 0.000000, 0.000000, -0.004632) 65 Ru ( 0.000000, 0.000000, 0.159447) 66 Ru ( 0.000000, 0.000000, -0.071102) 67 O ( 0.000000, 0.000000, -0.059250) 68 O ( 0.000000, 0.000000, -0.022690) 69 O ( 0.000000, 0.000000, -0.024211) 70 O ( 0.000000, 0.000000, 0.003592) 71 Ni ( 0.000000, 0.000000, 0.653408) 72 Ni ( 0.000000, 0.000000, 0.650857) 73 Ni ( 0.000000, 0.000000, 0.067200) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.376847 Potential: -540.087218 External: +0.000000 XC: -385.980457 Entropy (-ST): -1.740211 Local: +24.434331 -------------------------- Free energy: -518.996707 Extrapolated: -518.126601 Dipole-layer corrected work functions: 5.654308, 6.810490 eV Spin contamination: 3.022243 electrons Fermi level: -6.23240 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34634 0.25252 -6.28099 0.20638 0 341 -6.31751 0.23360 -6.26685 0.19510 0 342 -6.24219 0.17482 -6.25952 0.18913 0 343 -6.18816 0.13039 -6.20999 0.14807 1 340 -6.37177 0.26706 -6.25449 0.18500 1 341 -6.24266 0.17521 -6.24730 0.17906 1 342 -6.17011 0.11637 -6.18744 0.12982 1 343 -6.16153 0.10996 -6.13660 0.09243 No gap Forces in eV/Ang: 0 O 0.00057 -0.02050 -0.36126 1 O 0.00149 0.01836 0.40652 2 O -0.46988 0.00006 -0.66790 3 O 0.47030 0.00005 -0.66817 4 O 0.00208 0.02008 -0.01708 5 O 0.00216 -0.05106 0.16562 6 O -0.06087 -0.00131 -0.02593 7 O 0.06004 -0.00139 -0.02656 8 O 0.00578 -0.02716 -0.00152 9 O -0.00266 0.03152 -0.04473 10 O -0.00300 0.00024 -0.02754 11 O 0.00391 -0.00343 -0.00931 12 O 0.00167 0.03474 0.00659 13 O 0.00448 0.00304 -0.03230 14 O 0.00062 0.01878 -0.36137 15 O 0.00161 -0.01757 0.40627 16 O -0.47111 -0.00169 -0.66987 17 O 0.47112 -0.00139 -0.66967 18 O 0.00096 -0.01411 -0.00806 19 O 0.00207 0.04107 0.16478 20 O -0.02687 -0.00460 -0.07794 21 O 0.02474 -0.00419 -0.08074 22 O 0.00587 0.03270 0.00905 23 O -0.00104 -0.02155 -0.05352 24 O 0.01081 0.01286 0.00472 25 O -0.02049 0.01486 0.00290 26 O -0.00365 -0.04162 0.01079 27 O 0.00666 -0.02041 0.00458 28 O -0.00684 -0.00693 -0.00240 29 O -0.00051 -0.00036 -0.42438 30 O 0.00088 -0.00018 0.38673 31 O -0.47129 0.00162 -0.66999 32 O 0.47133 0.00134 -0.66977 33 O 0.00313 -0.00387 0.08037 34 O 0.00246 -0.00328 0.77068 35 O -0.02589 0.00317 -0.07958 36 O 0.02381 0.00284 -0.08261 37 O -0.01190 -0.00319 -0.02538 38 O 0.00027 -0.00526 0.00323 39 O 0.00721 -0.00586 0.00344 40 O -0.02037 -0.00702 -0.00148 41 O 0.00119 0.01770 0.00250 42 O -0.00839 0.05847 -0.00773 43 O 0.00037 -0.00499 1.48929 44 O 0.00036 0.00527 1.48924 45 O 0.00017 0.00055 1.48984 46 Ru -0.00013 -0.00532 1.65572 47 Ru -0.00130 0.00043 -2.40412 48 Ru -0.00386 -0.05648 0.44586 49 Ru -0.00346 0.00016 -0.50570 50 Ru 0.00107 0.02287 0.02671 51 Ru -0.00054 0.00458 0.08114 52 Ru 0.00182 0.00857 -0.00634 53 Ru -0.00011 0.00539 1.65551 54 Ru -0.00085 -0.00830 -2.42758 55 Ru -0.00438 0.04927 0.44348 56 Ru 0.00185 0.16333 -0.27049 57 Ru 0.00473 -0.02026 0.02281 58 Ru -0.00043 -0.00811 0.00037 59 Ru 0.00610 -0.02209 -0.01634 60 Ru -0.00019 -0.00014 1.67534 61 Ru -0.00085 0.00781 -2.42792 62 Ru -0.00275 -0.00022 0.39368 63 Ru 0.00182 -0.16069 -0.26948 64 Ru 0.00217 -0.00588 0.06280 65 Ru -0.00175 -0.00147 -0.00112 66 Ru -0.00017 -0.00693 0.04537 67 O -0.00909 -0.00559 -0.00656 68 O -0.00221 -0.05237 0.01840 69 O 0.00034 0.02531 0.00721 70 O -0.02510 0.01135 -0.02558 71 Ni 0.00195 -0.03753 -0.02177 72 Ni -0.00015 0.03284 -0.02111 73 Ni 0.00595 0.00771 -0.01895 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195483 -0.018195 20.173237 ( 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 -0.019144 0.087427 23.247850 ( 0.0000, 0.0000, 0.0000) 9 O 3.197317 -0.000656 22.662064 ( 0.0000, 0.0000, 0.0000) 10 O 1.256517 1.552233 21.349911 ( 0.0000, 0.0000, 0.0000) 11 O 5.134860 1.551949 21.338456 ( 0.0000, 0.0000, 0.0000) 12 O -0.000300 0.033233 25.678022 ( 0.0000, 0.0000, 0.0000) 13 O 4.405283 1.553213 24.563037 ( 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 3.195250 3.123704 20.173158 ( 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 -0.020349 3.016597 23.246700 ( 0.0000, 0.0000, 0.0000) 23 O 3.197327 3.106460 22.660470 ( 0.0000, 0.0000, 0.0000) 24 O 1.239981 4.675087 21.432411 ( 0.0000, 0.0000, 0.0000) 25 O 5.150973 4.676755 21.426240 ( 0.0000, 0.0000, 0.0000) 26 O 0.000077 3.072813 25.676982 ( 0.0000, 0.0000, 0.0000) 27 O 4.433602 4.635577 24.619446 ( 0.0000, 0.0000, 0.0000) 28 O 1.953904 4.632555 24.618073 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195900 6.216879 20.158431 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005992 6.216710 23.469656 ( 0.0000, 0.0000, 0.0000) 38 O 3.196125 6.215492 22.737810 ( 0.0000, 0.0000, 0.0000) 39 O 1.240583 7.757603 21.432410 ( 0.0000, 0.0000, 0.0000) 40 O 5.150762 7.756007 21.427001 ( 0.0000, 0.0000, 0.0000) 41 O 4.431757 7.796323 24.624925 ( 0.0000, 0.0000, 0.0000) 42 O 1.955177 7.795427 24.621702 ( 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 -0.001377 -0.002093 21.403875 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197061 1.552981 21.433635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194511 0.003958 24.907574 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001534 3.108090 21.403491 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196447 4.672258 21.455809 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194709 3.104170 24.905569 ( 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 -0.002244 6.216553 21.495988 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196538 7.760513 21.456339 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193844 6.216749 24.831590 ( 0.0000, 0.0000, 0.0000) 67 O 3.193914 6.200239 26.530542 ( 0.0000, 0.0000, 0.0000) 68 O 3.197695 3.074950 26.583408 ( 0.0000, 0.0000, 0.0000) 69 O 3.195428 0.036869 26.585977 ( 0.0000, 0.0000, 0.0000) 70 O 1.984845 1.553236 24.560635 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003700 7.893004 24.540939 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003430 4.537932 24.539465 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004398 1.552395 24.529553 ( 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 19:50:46 -3.98 +inf -518.284701 3 1 +0.0707 iter: 2 19:51:50 -2.19 -2.43 -540.383486 3 1 +2.3917 iter: 3 19:52:53 -2.41 -1.45 -518.816885 4 1 +1.7113 iter: 4 19:53:57 -2.78 -2.21 -518.144448 3 1 +1.1320 iter: 5 19:55:00 -3.25 -2.87 -518.138151 3 1 +0.8485 iter: 6 19:56:04 -3.60 -3.08 -518.126215 2 1 +0.6561 iter: 7 19:57:07 -4.01 -3.68 -518.122786 3 1 +0.5400 iter: 8 19:58:11 -4.56 -3.62 -518.127830 2 1 +0.5225 iter: 9 19:59:15 -5.03 -3.96 -518.126536 2 1 +0.5053 iter: 10 20:00:18 -5.48 -3.97 -518.127325 2 1 +0.4988 iter: 11 20:01:22 -5.87 -4.01 -518.128825 2 1 +0.5255 iter: 12 20:02:26 -6.08 -3.80 -518.129550 2 1 +0.5377 iter: 13 20:03:29 -6.22 -3.90 -518.126072 2 1 +0.5187 iter: 14 20:04:33 -6.64 -4.16 -518.127793 2 1 +0.5247 iter: 15 20:05:36 -6.71 -4.16 -518.127878 2 1 +0.5245 iter: 16 20:06:40 -7.26 -4.24 -518.127563 2 1 +0.5230 iter: 17 20:07:44 -6.93 -4.23 -518.126467 2 1 +0.5123 iter: 18 20:08:47 -7.04 -4.34 -518.127431 2 1 +0.5198 iter: 19 20:09:51 -7.11 -4.37 -518.127233 2 1 +0.5196 iter: 20 20:10:55 -7.48 -4.60 -518.126608 2 1 +0.5141 Converged after 20 iterations. Dipole moment: (-52.210545, -57.685326, -0.379783) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.521055) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006091) 1 O ( 0.000000, 0.000000, -0.020970) 2 O ( 0.000000, 0.000000, 0.010619) 3 O ( 0.000000, 0.000000, 0.010662) 4 O ( 0.000000, 0.000000, 0.001405) 5 O ( 0.000000, 0.000000, -0.002895) 6 O ( 0.000000, 0.000000, 0.001062) 7 O ( 0.000000, 0.000000, 0.000995) 8 O ( 0.000000, 0.000000, 0.094120) 9 O ( 0.000000, 0.000000, 0.015178) 10 O ( 0.000000, 0.000000, -0.003445) 11 O ( 0.000000, 0.000000, -0.002901) 12 O ( 0.000000, 0.000000, 0.131315) 13 O ( 0.000000, 0.000000, 0.003434) 14 O ( 0.000000, 0.000000, 0.006073) 15 O ( 0.000000, 0.000000, -0.020983) 16 O ( 0.000000, 0.000000, 0.011100) 17 O ( 0.000000, 0.000000, 0.011109) 18 O ( 0.000000, 0.000000, 0.001343) 19 O ( 0.000000, 0.000000, -0.002892) 20 O ( 0.000000, 0.000000, 0.000093) 21 O ( 0.000000, 0.000000, -0.000027) 22 O ( 0.000000, 0.000000, 0.094309) 23 O ( 0.000000, 0.000000, 0.015031) 24 O ( 0.000000, 0.000000, -0.002729) 25 O ( 0.000000, 0.000000, -0.002036) 26 O ( 0.000000, 0.000000, 0.132126) 27 O ( 0.000000, 0.000000, 0.015076) 28 O ( 0.000000, 0.000000, 0.014892) 29 O ( 0.000000, 0.000000, 0.006504) 30 O ( 0.000000, 0.000000, -0.020882) 31 O ( 0.000000, 0.000000, 0.011119) 32 O ( 0.000000, 0.000000, 0.011128) 33 O ( 0.000000, 0.000000, 0.006767) 34 O ( 0.000000, 0.000000, -0.007272) 35 O ( 0.000000, 0.000000, 0.000090) 36 O ( 0.000000, 0.000000, -0.000029) 37 O ( 0.000000, 0.000000, 0.036794) 38 O ( 0.000000, 0.000000, 0.021208) 39 O ( 0.000000, 0.000000, -0.002730) 40 O ( 0.000000, 0.000000, -0.002043) 41 O ( 0.000000, 0.000000, 0.015499) 42 O ( 0.000000, 0.000000, 0.015325) 43 O ( 0.000000, 0.000000, -0.131010) 44 O ( 0.000000, 0.000000, -0.130968) 45 O ( 0.000000, 0.000000, -0.137205) 46 Ru ( 0.000000, 0.000000, 0.169765) 47 Ru ( 0.000000, 0.000000, -0.525910) 48 Ru ( 0.000000, 0.000000, 0.061607) 49 Ru ( 0.000000, 0.000000, -0.036957) 50 Ru ( 0.000000, 0.000000, -0.065364) 51 Ru ( 0.000000, 0.000000, 0.045465) 52 Ru ( 0.000000, 0.000000, -0.037526) 53 Ru ( 0.000000, 0.000000, 0.169010) 54 Ru ( 0.000000, 0.000000, -0.543207) 55 Ru ( 0.000000, 0.000000, 0.061665) 56 Ru ( 0.000000, 0.000000, -0.025789) 57 Ru ( 0.000000, 0.000000, -0.065467) 58 Ru ( 0.000000, 0.000000, 0.161018) 59 Ru ( 0.000000, 0.000000, -0.035205) 60 Ru ( 0.000000, 0.000000, 0.174971) 61 Ru ( 0.000000, 0.000000, -0.543575) 62 Ru ( 0.000000, 0.000000, 0.037424) 63 Ru ( 0.000000, 0.000000, -0.025829) 64 Ru ( 0.000000, 0.000000, -0.003773) 65 Ru ( 0.000000, 0.000000, 0.161289) 66 Ru ( 0.000000, 0.000000, -0.073886) 67 O ( 0.000000, 0.000000, -0.060536) 68 O ( 0.000000, 0.000000, -0.022298) 69 O ( 0.000000, 0.000000, -0.023887) 70 O ( 0.000000, 0.000000, 0.003553) 71 Ni ( 0.000000, 0.000000, 0.651995) 72 Ni ( 0.000000, 0.000000, 0.649347) 73 Ni ( 0.000000, 0.000000, 0.066681) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.456815 Potential: -540.165680 External: +0.000000 XC: -385.982829 Entropy (-ST): -1.740998 Local: +24.435586 -------------------------- Free energy: -518.997107 Extrapolated: -518.126608 Dipole-layer corrected work functions: 5.655641, 6.807871 eV Spin contamination: 3.015165 electrons Fermi level: -6.23176 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34577 0.25257 -6.28151 0.20730 0 341 -6.31708 0.23375 -6.26622 0.19511 0 342 -6.24189 0.17510 -6.25942 0.18958 0 343 -6.18792 0.13071 -6.21018 0.14875 1 340 -6.37156 0.26729 -6.25338 0.18462 1 341 -6.24163 0.17489 -6.24608 0.17858 1 342 -6.16950 0.11640 -6.18720 0.13014 1 343 -6.16082 0.10991 -6.13597 0.09244 No gap Forces in eV/Ang: 0 O 0.00059 -0.01985 -0.36523 1 O 0.00148 0.01884 0.40615 2 O -0.47087 -0.00000 -0.66767 3 O 0.47131 -0.00001 -0.66794 4 O 0.00118 0.01460 -0.01289 5 O 0.00220 -0.05124 0.16649 6 O -0.06131 -0.00109 -0.02875 7 O 0.06052 -0.00121 -0.02939 8 O 0.00461 -0.01776 -0.00882 9 O -0.00289 0.02610 -0.05384 10 O -0.00263 0.00056 -0.03155 11 O 0.00706 -0.00180 -0.01234 12 O 0.00103 0.02924 -0.00551 13 O -0.00366 0.00307 -0.02952 14 O 0.00063 0.01811 -0.36524 15 O 0.00160 -0.01811 0.40605 16 O -0.47212 -0.00170 -0.66971 17 O 0.47213 -0.00140 -0.66952 18 O 0.00073 -0.01036 -0.00725 19 O 0.00175 0.04157 0.16628 20 O -0.02781 -0.00330 -0.07772 21 O 0.02568 -0.00320 -0.08073 22 O 0.00536 0.02288 0.00066 23 O -0.00123 -0.01587 -0.05680 24 O 0.00441 0.00995 0.00245 25 O -0.01339 0.01158 0.00055 26 O -0.00313 -0.03281 0.00004 27 O 0.00339 -0.02741 0.00438 28 O -0.00330 -0.01347 -0.00134 29 O -0.00053 -0.00032 -0.42708 30 O 0.00085 -0.00008 0.38709 31 O -0.47226 0.00169 -0.66982 32 O 0.47229 0.00141 -0.66959 33 O 0.00281 -0.00175 0.05490 34 O 0.00222 -0.00339 0.76726 35 O -0.02703 0.00166 -0.07949 36 O 0.02493 0.00167 -0.08260 37 O -0.01154 -0.00231 -0.01911 38 O -0.00104 -0.00474 0.01968 39 O 0.00086 -0.00392 0.00138 40 O -0.01328 -0.00477 -0.00319 41 O -0.00107 0.02302 0.00013 42 O -0.00596 0.05288 -0.00727 43 O 0.00037 -0.00528 1.48505 44 O 0.00036 0.00565 1.48490 45 O 0.00017 0.00045 1.48561 46 Ru -0.00013 -0.00515 1.65436 47 Ru -0.00132 0.00025 -2.40706 48 Ru -0.00402 -0.05777 0.44054 49 Ru -0.00347 0.00027 -0.50987 50 Ru 0.00047 0.01754 0.03790 51 Ru -0.00120 -0.00658 0.06592 52 Ru -0.00199 0.01417 -0.03411 53 Ru -0.00011 0.00512 1.65413 54 Ru -0.00085 -0.00873 -2.43102 55 Ru -0.00445 0.05039 0.43966 56 Ru 0.00164 0.16673 -0.27269 57 Ru 0.00169 -0.01780 0.03323 58 Ru -0.00057 -0.04452 -0.00182 59 Ru -0.00276 -0.02207 -0.05314 60 Ru -0.00019 -0.00004 1.67373 61 Ru -0.00085 0.00840 -2.43112 62 Ru -0.00207 0.00012 0.40111 63 Ru 0.00171 -0.16424 -0.27176 64 Ru 0.00119 -0.00061 0.04164 65 Ru -0.00158 0.04870 0.00133 66 Ru -0.00427 -0.00263 0.05441 67 O -0.01082 -0.00320 -0.01583 68 O -0.00403 -0.06364 0.04573 69 O -0.00163 0.03791 0.02500 70 O -0.00950 0.00976 -0.01701 71 Ni 0.00160 -0.02610 -0.01419 72 Ni 0.00090 0.02431 -0.01154 73 Ni 0.00365 0.00548 -0.02356 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195471 -0.018315 20.172481 ( 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 -0.018929 0.087788 23.246348 ( 0.0000, 0.0000, 0.0000) 9 O 3.196980 0.001419 22.658997 ( 0.0000, 0.0000, 0.0000) 10 O 1.257538 1.552495 21.346260 ( 0.0000, 0.0000, 0.0000) 11 O 5.134176 1.552171 21.335766 ( 0.0000, 0.0000, 0.0000) 12 O -0.000117 0.038124 25.675768 ( 0.0000, 0.0000, 0.0000) 13 O 4.408519 1.553530 24.557677 ( 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 3.195219 3.124583 20.172476 ( 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 -0.019984 3.016632 23.246199 ( 0.0000, 0.0000, 0.0000) 23 O 3.197104 3.105225 22.656336 ( 0.0000, 0.0000, 0.0000) 24 O 1.240726 4.675666 21.432715 ( 0.0000, 0.0000, 0.0000) 25 O 5.149228 4.677123 21.425742 ( 0.0000, 0.0000, 0.0000) 26 O 0.000031 3.068352 25.675730 ( 0.0000, 0.0000, 0.0000) 27 O 4.433180 4.633891 24.620677 ( 0.0000, 0.0000, 0.0000) 28 O 1.954210 4.631231 24.619772 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196241 6.216565 20.160853 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007355 6.216608 23.470784 ( 0.0000, 0.0000, 0.0000) 38 O 3.195575 6.215331 22.737757 ( 0.0000, 0.0000, 0.0000) 39 O 1.240926 7.757638 21.432814 ( 0.0000, 0.0000, 0.0000) 40 O 5.149202 7.756063 21.426461 ( 0.0000, 0.0000, 0.0000) 41 O 4.431191 7.800480 24.624950 ( 0.0000, 0.0000, 0.0000) 42 O 1.955293 7.800693 24.622154 ( 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 -0.001456 -0.002991 21.399354 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197098 1.553910 21.432086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195164 0.004942 24.908082 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001463 3.109367 21.399261 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196400 4.674570 21.455588 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195613 3.104546 24.906705 ( 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 -0.002681 6.216310 21.498199 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196310 7.757111 21.455251 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193559 6.217253 24.826454 ( 0.0000, 0.0000, 0.0000) 67 O 3.193912 6.200107 26.525412 ( 0.0000, 0.0000, 0.0000) 68 O 3.197596 3.058571 26.582994 ( 0.0000, 0.0000, 0.0000) 69 O 3.195670 0.048703 26.585008 ( 0.0000, 0.0000, 0.0000) 70 O 1.978740 1.553841 24.554686 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003599 7.892740 24.539127 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003442 4.538273 24.538215 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003664 1.552841 24.525372 ( 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 20:13:15 -2.70 +inf -518.692993 3 1 +1.4505 iter: 2 20:14:18 -1.86 -2.27 -572.923027 4 1 -0.0373 iter: 3 20:15:21 -1.93 -1.30 -518.154732 4 1 +0.8089 iter: 4 20:16:24 -2.82 -2.54 -518.149144 3 1 +0.5822 iter: 5 20:17:27 -3.32 -2.84 -518.126482 3 1 +0.4533 iter: 6 20:18:30 -3.81 -3.10 -518.130240 3 1 +0.3834 iter: 7 20:19:33 -3.86 -3.07 -518.142358 3 1 +0.5974 iter: 8 20:20:36 -4.45 -3.09 -518.123189 2 1 +0.5234 iter: 9 20:21:39 -4.97 -3.56 -518.126100 2 1 +0.5118 iter: 10 20:22:42 -5.21 -3.63 -518.128024 2 1 +0.5268 iter: 11 20:23:45 -5.41 -3.70 -518.123254 3 1 +0.4661 iter: 12 20:24:48 -5.78 -3.40 -518.125352 2 1 +0.4594 iter: 13 20:25:51 -6.10 -3.47 -518.126047 2 1 +0.4541 iter: 14 20:26:55 -6.24 -3.46 -518.127045 2 1 +0.4726 iter: 15 20:27:58 -6.23 -3.69 -518.126261 2 1 +0.4715 iter: 16 20:29:00 -6.00 -3.67 -518.128529 2 1 +0.5115 iter: 17 20:30:04 -5.76 -3.67 -518.123969 2 1 +0.4676 iter: 18 20:31:07 -5.71 -3.44 -518.130084 3 1 +0.5019 iter: 19 20:32:10 -5.66 -3.68 -518.127363 3 1 +0.5219 iter: 20 20:33:13 -5.89 -3.78 -518.127394 2 1 +0.5256 iter: 21 20:34:16 -6.22 -3.98 -518.127761 2 1 +0.5286 iter: 22 20:35:20 -6.29 -4.00 -518.126579 2 1 +0.5186 iter: 23 20:36:23 -6.69 -4.33 -518.126271 2 1 +0.5115 iter: 24 20:37:26 -6.91 -4.32 -518.127802 2 1 +0.5245 iter: 25 20:38:29 -6.74 -4.01 -518.126654 2 1 +0.5166 iter: 26 20:39:32 -7.14 -4.40 -518.126790 2 1 +0.5160 iter: 27 20:40:36 -7.66 -4.54 -518.127162 2 1 +0.5180 Converged after 27 iterations. Dipole moment: (-52.180204, -58.971223, -0.379331) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.517375) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006071) 1 O ( 0.000000, 0.000000, -0.021018) 2 O ( 0.000000, 0.000000, 0.010548) 3 O ( 0.000000, 0.000000, 0.010592) 4 O ( 0.000000, 0.000000, 0.001406) 5 O ( 0.000000, 0.000000, -0.002900) 6 O ( 0.000000, 0.000000, 0.001021) 7 O ( 0.000000, 0.000000, 0.000951) 8 O ( 0.000000, 0.000000, 0.094622) 9 O ( 0.000000, 0.000000, 0.014974) 10 O ( 0.000000, 0.000000, -0.003372) 11 O ( 0.000000, 0.000000, -0.002801) 12 O ( 0.000000, 0.000000, 0.127314) 13 O ( 0.000000, 0.000000, 0.003257) 14 O ( 0.000000, 0.000000, 0.006047) 15 O ( 0.000000, 0.000000, -0.021032) 16 O ( 0.000000, 0.000000, 0.011070) 17 O ( 0.000000, 0.000000, 0.011080) 18 O ( 0.000000, 0.000000, 0.001350) 19 O ( 0.000000, 0.000000, -0.002902) 20 O ( 0.000000, 0.000000, 0.000070) 21 O ( 0.000000, 0.000000, -0.000051) 22 O ( 0.000000, 0.000000, 0.094846) 23 O ( 0.000000, 0.000000, 0.014831) 24 O ( 0.000000, 0.000000, -0.002625) 25 O ( 0.000000, 0.000000, -0.001917) 26 O ( 0.000000, 0.000000, 0.127970) 27 O ( 0.000000, 0.000000, 0.015219) 28 O ( 0.000000, 0.000000, 0.015041) 29 O ( 0.000000, 0.000000, 0.006464) 30 O ( 0.000000, 0.000000, -0.020901) 31 O ( 0.000000, 0.000000, 0.011085) 32 O ( 0.000000, 0.000000, 0.011095) 33 O ( 0.000000, 0.000000, 0.007130) 34 O ( 0.000000, 0.000000, -0.007241) 35 O ( 0.000000, 0.000000, 0.000063) 36 O ( 0.000000, 0.000000, -0.000053) 37 O ( 0.000000, 0.000000, 0.036911) 38 O ( 0.000000, 0.000000, 0.021341) 39 O ( 0.000000, 0.000000, -0.002605) 40 O ( 0.000000, 0.000000, -0.001914) 41 O ( 0.000000, 0.000000, 0.015560) 42 O ( 0.000000, 0.000000, 0.015399) 43 O ( 0.000000, 0.000000, -0.130763) 44 O ( 0.000000, 0.000000, -0.130751) 45 O ( 0.000000, 0.000000, -0.137145) 46 Ru ( 0.000000, 0.000000, 0.168352) 47 Ru ( 0.000000, 0.000000, -0.524330) 48 Ru ( 0.000000, 0.000000, 0.061357) 49 Ru ( 0.000000, 0.000000, -0.036684) 50 Ru ( 0.000000, 0.000000, -0.066341) 51 Ru ( 0.000000, 0.000000, 0.044716) 52 Ru ( 0.000000, 0.000000, -0.034138) 53 Ru ( 0.000000, 0.000000, 0.167762) 54 Ru ( 0.000000, 0.000000, -0.542192) 55 Ru ( 0.000000, 0.000000, 0.061346) 56 Ru ( 0.000000, 0.000000, -0.025848) 57 Ru ( 0.000000, 0.000000, -0.066351) 58 Ru ( 0.000000, 0.000000, 0.161400) 59 Ru ( 0.000000, 0.000000, -0.032305) 60 Ru ( 0.000000, 0.000000, 0.174579) 61 Ru ( 0.000000, 0.000000, -0.542328) 62 Ru ( 0.000000, 0.000000, 0.036754) 63 Ru ( 0.000000, 0.000000, -0.025841) 64 Ru ( 0.000000, 0.000000, -0.000386) 65 Ru ( 0.000000, 0.000000, 0.161522) 66 Ru ( 0.000000, 0.000000, -0.076175) 67 O ( 0.000000, 0.000000, -0.062668) 68 O ( 0.000000, 0.000000, -0.021043) 69 O ( 0.000000, 0.000000, -0.022309) 70 O ( 0.000000, 0.000000, 0.003377) 71 Ni ( 0.000000, 0.000000, 0.650969) 72 Ni ( 0.000000, 0.000000, 0.648990) 73 Ni ( 0.000000, 0.000000, 0.064513) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.433683 Potential: -540.111267 External: +0.000000 XC: -386.025934 Entropy (-ST): -1.736919 Local: +24.444816 -------------------------- Free energy: -518.995621 Extrapolated: -518.127162 Dipole-layer corrected work functions: 5.654541, 6.805400 eV Spin contamination: 3.006611 electrons Fermi level: -6.22997 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34480 0.25307 -6.27879 0.20656 0 341 -6.31693 0.23489 -6.26594 0.19632 0 342 -6.24077 0.17565 -6.25564 0.18794 0 343 -6.18484 0.12968 -6.21027 0.15031 1 340 -6.37059 0.26772 -6.25087 0.18402 1 341 -6.24052 0.17545 -6.24221 0.17685 1 342 -6.16928 0.11759 -6.18430 0.12925 1 343 -6.15931 0.11011 -6.13340 0.09191 No gap Forces in eV/Ang: 0 O 0.00058 -0.01997 -0.36190 1 O 0.00150 0.02028 0.40342 2 O -0.47044 -0.00003 -0.66844 3 O 0.47095 -0.00005 -0.66875 4 O 0.00105 0.00042 0.00692 5 O 0.00183 -0.05364 0.12821 6 O -0.06234 -0.00086 -0.02693 7 O 0.06170 -0.00097 -0.02812 8 O -0.00026 -0.03911 -0.07064 9 O 0.00092 -0.02062 -0.04644 10 O -0.03606 0.00177 -0.02593 11 O 0.04936 0.00167 0.00258 12 O -0.00372 -0.03339 -0.00525 13 O -0.11270 0.00577 0.00606 14 O 0.00059 0.01863 -0.36201 15 O 0.00167 -0.01945 0.40395 16 O -0.47191 -0.00155 -0.67039 17 O 0.47192 -0.00128 -0.67024 18 O 0.00212 -0.00134 0.00285 19 O 0.00170 0.04589 0.13171 20 O -0.02762 -0.00148 -0.07536 21 O 0.02557 -0.00101 -0.07770 22 O 0.00210 0.05100 -0.07687 23 O 0.00223 0.01563 -0.00249 24 O -0.02068 0.01056 -0.00114 25 O 0.03028 0.01155 0.00792 26 O -0.00592 0.03000 -0.00549 27 O 0.01189 -0.03081 -0.00462 28 O -0.00083 -0.02054 -0.01583 29 O -0.00052 -0.00044 -0.42574 30 O 0.00060 0.00012 0.38780 31 O -0.47203 0.00156 -0.67050 32 O 0.47205 0.00132 -0.67034 33 O -0.00615 0.00026 -0.05557 34 O 0.00234 -0.00308 0.78092 35 O -0.02745 0.00002 -0.07655 36 O 0.02549 -0.00040 -0.07882 37 O -0.00527 -0.00059 -0.02056 38 O 0.00093 -0.00590 0.07359 39 O -0.02146 -0.01717 -0.00367 40 O 0.02718 -0.01422 0.00192 41 O 0.01454 -0.01195 -0.00416 42 O -0.00670 -0.00289 -0.01117 43 O 0.00040 -0.00657 1.49001 44 O 0.00038 0.00707 1.49006 45 O 0.00021 0.00030 1.49153 46 Ru -0.00017 -0.00528 1.65571 47 Ru -0.00141 0.00010 -2.40531 48 Ru -0.00409 -0.06197 0.43731 49 Ru -0.00310 0.00033 -0.52213 50 Ru -0.00175 0.04492 0.14733 51 Ru -0.00062 -0.03883 0.06396 52 Ru -0.03734 0.07665 -0.09163 53 Ru -0.00015 0.00522 1.65549 54 Ru -0.00085 -0.01010 -2.43099 55 Ru -0.00473 0.05606 0.43313 56 Ru 0.00163 0.17611 -0.27569 57 Ru -0.00221 -0.04559 0.14556 58 Ru -0.01004 -0.12020 -0.00703 59 Ru -0.04118 -0.07481 -0.10957 60 Ru -0.00019 -0.00000 1.67547 61 Ru -0.00083 0.00970 -2.43054 62 Ru -0.00114 -0.00081 0.40719 63 Ru 0.00173 -0.17403 -0.27550 64 Ru -0.00217 0.01100 0.01514 65 Ru -0.00841 0.17408 0.02001 66 Ru -0.00961 0.02487 0.07623 67 O -0.01621 0.01866 0.01865 68 O -0.00318 -0.01105 0.08199 69 O -0.00872 0.01783 0.05803 70 O 0.15068 0.00683 0.00591 71 Ni -0.00194 0.05087 0.01877 72 Ni 0.00125 -0.03560 0.02115 73 Ni -0.01423 -0.00133 -0.00668 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195550 -0.018077 20.172890 ( 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 -0.018660 0.087340 23.247144 ( 0.0000, 0.0000, 0.0000) 9 O 3.197102 0.000318 22.661714 ( 0.0000, 0.0000, 0.0000) 10 O 1.256968 1.552362 21.348180 ( 0.0000, 0.0000, 0.0000) 11 O 5.134753 1.552103 21.337820 ( 0.0000, 0.0000, 0.0000) 12 O -0.000370 0.034643 25.676861 ( 0.0000, 0.0000, 0.0000) 13 O 4.406460 1.553429 24.561143 ( 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 3.195302 3.124017 20.172851 ( 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 -0.019647 3.016832 23.246453 ( 0.0000, 0.0000, 0.0000) 23 O 3.197175 3.105861 22.659738 ( 0.0000, 0.0000, 0.0000) 24 O 1.240211 4.675233 21.432895 ( 0.0000, 0.0000, 0.0000) 25 O 5.150329 4.676734 21.426565 ( 0.0000, 0.0000, 0.0000) 26 O -0.000109 3.071665 25.676427 ( 0.0000, 0.0000, 0.0000) 27 O 4.433383 4.635231 24.620155 ( 0.0000, 0.0000, 0.0000) 28 O 1.954153 4.632515 24.618825 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196194 6.216696 20.160468 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006663 6.216610 23.470564 ( 0.0000, 0.0000, 0.0000) 38 O 3.195801 6.215369 22.736146 ( 0.0000, 0.0000, 0.0000) 39 O 1.240571 7.757684 21.432955 ( 0.0000, 0.0000, 0.0000) 40 O 5.150159 7.756161 21.427244 ( 0.0000, 0.0000, 0.0000) 41 O 4.431422 7.797420 24.625120 ( 0.0000, 0.0000, 0.0000) 42 O 1.955321 7.797443 24.622012 ( 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 -0.001424 -0.002376 21.402467 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197117 1.553249 21.433646 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194704 0.004449 24.907377 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001487 3.108510 21.402198 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196411 4.672284 21.455819 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195036 3.104215 24.905549 ( 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 -0.002470 6.216483 21.497411 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196406 7.760138 21.456042 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193663 6.216932 24.830625 ( 0.0000, 0.0000, 0.0000) 67 O 3.193458 6.200212 26.529217 ( 0.0000, 0.0000, 0.0000) 68 O 3.197232 3.067718 26.583344 ( 0.0000, 0.0000, 0.0000) 69 O 3.195680 0.041634 26.585585 ( 0.0000, 0.0000, 0.0000) 70 O 1.982350 1.553449 24.558656 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003670 7.892363 24.540171 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003412 4.538630 24.538992 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004056 1.552637 24.527753 ( 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 20:42:59 -2.98 +inf -518.662487 3 1 -0.1389 iter: 2 20:44:02 -1.66 -2.17 -589.594747 36 1 +1.8872 iter: 3 20:45:06 -1.84 -1.27 -518.942895 37 1 +1.5263 iter: 4 20:46:09 -2.43 -2.17 -518.239124 3 1 +0.9192 iter: 5 20:47:12 -2.97 -2.59 -518.219124 3 1 +0.8998 iter: 6 20:48:15 -3.34 -2.74 -518.132674 3 1 +0.6916 iter: 7 20:49:19 -3.68 -3.37 -518.120655 3 1 +0.4861 iter: 8 20:50:22 -4.37 -3.16 -518.127974 3 1 +0.4974 iter: 9 20:51:25 -4.79 -3.64 -518.125998 2 1 +0.4692 iter: 10 20:52:28 -5.14 -3.48 -518.130414 2 1 +0.5249 iter: 11 20:53:32 -5.66 -3.57 -518.130386 2 1 +0.5348 iter: 12 20:54:35 -5.90 -3.71 -518.131406 2 1 +0.5486 iter: 13 20:55:38 -6.22 -3.62 -518.129503 2 1 +0.5426 iter: 14 20:56:42 -6.40 -3.71 -518.130143 2 1 +0.5407 iter: 15 20:57:45 -6.59 -3.73 -518.128633 2 1 +0.5313 iter: 16 20:58:48 -6.40 -3.82 -518.129624 2 1 +0.5381 iter: 17 20:59:51 -5.90 -3.80 -518.127749 2 1 +0.5351 iter: 18 21:00:54 -5.93 -4.02 -518.125475 2 1 +0.4987 iter: 19 21:01:57 -6.03 -3.72 -518.127961 2 1 +0.5121 iter: 20 21:03:00 -6.92 -4.27 -518.127534 2 1 +0.5129 iter: 21 21:04:03 -7.23 -4.38 -518.127654 2 1 +0.5147 iter: 22 21:05:06 -7.47 -4.39 -518.126921 2 1 +0.5113 Converged after 22 iterations. Dipole moment: (-52.228741, -58.198337, -0.379753) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.519026) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006028) 1 O ( 0.000000, 0.000000, -0.020956) 2 O ( 0.000000, 0.000000, 0.010481) 3 O ( 0.000000, 0.000000, 0.010525) 4 O ( 0.000000, 0.000000, 0.001448) 5 O ( 0.000000, 0.000000, -0.002873) 6 O ( 0.000000, 0.000000, 0.001025) 7 O ( 0.000000, 0.000000, 0.000955) 8 O ( 0.000000, 0.000000, 0.094392) 9 O ( 0.000000, 0.000000, 0.014954) 10 O ( 0.000000, 0.000000, -0.003410) 11 O ( 0.000000, 0.000000, -0.002857) 12 O ( 0.000000, 0.000000, 0.130761) 13 O ( 0.000000, 0.000000, 0.003280) 14 O ( 0.000000, 0.000000, 0.006008) 15 O ( 0.000000, 0.000000, -0.020972) 16 O ( 0.000000, 0.000000, 0.011016) 17 O ( 0.000000, 0.000000, 0.011026) 18 O ( 0.000000, 0.000000, 0.001392) 19 O ( 0.000000, 0.000000, -0.002879) 20 O ( 0.000000, 0.000000, 0.000069) 21 O ( 0.000000, 0.000000, -0.000051) 22 O ( 0.000000, 0.000000, 0.094663) 23 O ( 0.000000, 0.000000, 0.014837) 24 O ( 0.000000, 0.000000, -0.002599) 25 O ( 0.000000, 0.000000, -0.001900) 26 O ( 0.000000, 0.000000, 0.131506) 27 O ( 0.000000, 0.000000, 0.015111) 28 O ( 0.000000, 0.000000, 0.014941) 29 O ( 0.000000, 0.000000, 0.006491) 30 O ( 0.000000, 0.000000, -0.020848) 31 O ( 0.000000, 0.000000, 0.011027) 32 O ( 0.000000, 0.000000, 0.011037) 33 O ( 0.000000, 0.000000, 0.006928) 34 O ( 0.000000, 0.000000, -0.007230) 35 O ( 0.000000, 0.000000, 0.000063) 36 O ( 0.000000, 0.000000, -0.000052) 37 O ( 0.000000, 0.000000, 0.036742) 38 O ( 0.000000, 0.000000, 0.021595) 39 O ( 0.000000, 0.000000, -0.002581) 40 O ( 0.000000, 0.000000, -0.001895) 41 O ( 0.000000, 0.000000, 0.015466) 42 O ( 0.000000, 0.000000, 0.015309) 43 O ( 0.000000, 0.000000, -0.130389) 44 O ( 0.000000, 0.000000, -0.130384) 45 O ( 0.000000, 0.000000, -0.136707) 46 Ru ( 0.000000, 0.000000, 0.167389) 47 Ru ( 0.000000, 0.000000, -0.523243) 48 Ru ( 0.000000, 0.000000, 0.061009) 49 Ru ( 0.000000, 0.000000, -0.036487) 50 Ru ( 0.000000, 0.000000, -0.065693) 51 Ru ( 0.000000, 0.000000, 0.044726) 52 Ru ( 0.000000, 0.000000, -0.033745) 53 Ru ( 0.000000, 0.000000, 0.166921) 54 Ru ( 0.000000, 0.000000, -0.540873) 55 Ru ( 0.000000, 0.000000, 0.060989) 56 Ru ( 0.000000, 0.000000, -0.025692) 57 Ru ( 0.000000, 0.000000, -0.065732) 58 Ru ( 0.000000, 0.000000, 0.161847) 59 Ru ( 0.000000, 0.000000, -0.032049) 60 Ru ( 0.000000, 0.000000, 0.174231) 61 Ru ( 0.000000, 0.000000, -0.540932) 62 Ru ( 0.000000, 0.000000, 0.036371) 63 Ru ( 0.000000, 0.000000, -0.025676) 64 Ru ( 0.000000, 0.000000, 0.000306) 65 Ru ( 0.000000, 0.000000, 0.161922) 66 Ru ( 0.000000, 0.000000, -0.078888) 67 O ( 0.000000, 0.000000, -0.063493) 68 O ( 0.000000, 0.000000, -0.020905) 69 O ( 0.000000, 0.000000, -0.022123) 70 O ( 0.000000, 0.000000, 0.003406) 71 Ni ( 0.000000, 0.000000, 0.649946) 72 Ni ( 0.000000, 0.000000, 0.648129) 73 Ni ( 0.000000, 0.000000, 0.066516) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.463949 Potential: -540.178906 External: +0.000000 XC: -385.984816 Entropy (-ST): -1.741160 Local: +24.443432 -------------------------- Free energy: -518.997501 Extrapolated: -518.126921 Dipole-layer corrected work functions: 5.655026, 6.807163 eV Spin contamination: 3.004260 electrons Fermi level: -6.23109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34515 0.25259 -6.28059 0.20709 0 341 -6.31618 0.23358 -6.26546 0.19503 0 342 -6.24067 0.17464 -6.25844 0.18931 0 343 -6.18703 0.13053 -6.21035 0.14944 1 340 -6.37138 0.26754 -6.25306 0.18490 1 341 -6.24091 0.17484 -6.24516 0.17837 1 342 -6.16930 0.11675 -6.18646 0.13008 1 343 -6.16001 0.10980 -6.13498 0.09221 No gap Forces in eV/Ang: 0 O 0.00057 -0.02068 -0.36550 1 O 0.00144 0.01843 0.40533 2 O -0.47118 -0.00001 -0.66593 3 O 0.47165 -0.00002 -0.66622 4 O 0.00166 0.00772 0.00232 5 O 0.00153 -0.05108 0.14796 6 O -0.06192 -0.00095 -0.02692 7 O 0.06126 -0.00108 -0.02777 8 O 0.00412 -0.02546 -0.02255 9 O -0.00061 -0.00499 -0.03871 10 O -0.01547 -0.00039 -0.01865 11 O 0.02038 -0.00091 -0.00099 12 O -0.00098 -0.00258 -0.00535 13 O -0.04157 0.00207 0.00164 14 O 0.00058 0.01917 -0.36544 15 O 0.00160 -0.01766 0.40511 16 O -0.47257 -0.00170 -0.66776 17 O 0.47258 -0.00143 -0.66760 18 O 0.00205 -0.00786 0.00324 19 O 0.00137 0.04208 0.14957 20 O -0.02860 -0.00217 -0.07677 21 O 0.02661 -0.00190 -0.07957 22 O 0.00564 0.03218 -0.02313 23 O 0.00021 0.00466 -0.01734 24 O -0.00683 0.00792 -0.00238 25 O 0.00822 0.00900 0.00072 26 O -0.00353 -0.00148 -0.00456 27 O 0.00522 -0.01870 0.00241 28 O -0.00243 -0.01044 -0.00694 29 O -0.00049 -0.00042 -0.42652 30 O 0.00065 -0.00003 0.38595 31 O -0.47269 0.00170 -0.66788 32 O 0.47271 0.00145 -0.66770 33 O -0.00257 -0.00080 -0.01395 34 O 0.00176 -0.00332 0.77600 35 O -0.02828 0.00057 -0.07790 36 O 0.02635 0.00040 -0.08065 37 O -0.00588 -0.00040 -0.02233 38 O 0.00097 -0.00316 0.02994 39 O -0.00794 -0.00890 -0.00321 40 O 0.00661 -0.00826 -0.00302 41 O 0.00480 -0.00814 0.00082 42 O -0.00490 0.00712 -0.00719 43 O 0.00037 -0.00586 1.48684 44 O 0.00035 0.00628 1.48672 45 O 0.00019 0.00038 1.48767 46 Ru -0.00015 -0.00518 1.65712 47 Ru -0.00131 0.00018 -2.40494 48 Ru -0.00390 -0.05560 0.44221 49 Ru -0.00312 0.00019 -0.51242 50 Ru 0.00106 0.02667 0.04593 51 Ru -0.00142 -0.00912 0.05235 52 Ru -0.01332 0.03824 -0.04410 53 Ru -0.00013 0.00511 1.65688 54 Ru -0.00082 -0.00911 -2.42829 55 Ru -0.00447 0.04895 0.43957 56 Ru 0.00143 0.17177 -0.27241 57 Ru 0.00191 -0.02674 0.04241 58 Ru -0.00317 -0.05274 -0.00885 59 Ru -0.01352 -0.04469 -0.05230 60 Ru -0.00018 0.00001 1.67663 61 Ru -0.00081 0.00876 -2.42821 62 Ru -0.00106 -0.00010 0.40806 63 Ru 0.00151 -0.16941 -0.27208 64 Ru -0.00082 0.00176 0.02619 65 Ru -0.00353 0.06633 -0.00154 66 Ru -0.00489 0.00627 0.02291 67 O -0.01371 0.00241 0.01729 68 O -0.00371 0.01259 0.04348 69 O -0.00557 -0.00831 0.02962 70 O 0.07818 0.00472 0.02129 71 Ni 0.00002 0.00603 -0.00118 72 Ni 0.00043 -0.00015 0.00154 73 Ni -0.00236 0.00187 -0.01071 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195682 -0.017444 20.173148 ( 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 -0.018195 0.086608 23.248710 ( 0.0000, 0.0000, 0.0000) 9 O 3.197199 -0.000460 22.664232 ( 0.0000, 0.0000, 0.0000) 10 O 1.256495 1.552176 21.350031 ( 0.0000, 0.0000, 0.0000) 11 O 5.135212 1.551931 21.340083 ( 0.0000, 0.0000, 0.0000) 12 O -0.000648 0.031449 25.677820 ( 0.0000, 0.0000, 0.0000) 13 O 4.404873 1.553288 24.564770 ( 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 3.195442 3.123085 20.173242 ( 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 -0.019058 3.017337 23.247566 ( 0.0000, 0.0000, 0.0000) 23 O 3.197192 3.106276 22.662656 ( 0.0000, 0.0000, 0.0000) 24 O 1.239792 4.674805 21.433016 ( 0.0000, 0.0000, 0.0000) 25 O 5.151220 4.676368 21.427296 ( 0.0000, 0.0000, 0.0000) 26 O -0.000293 3.074595 25.677039 ( 0.0000, 0.0000, 0.0000) 27 O 4.433479 4.636438 24.619712 ( 0.0000, 0.0000, 0.0000) 28 O 1.954141 4.633871 24.617760 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196065 6.216782 20.160798 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006098 6.216612 23.469672 ( 0.0000, 0.0000, 0.0000) 38 O 3.196060 6.215441 22.734284 ( 0.0000, 0.0000, 0.0000) 39 O 1.240299 7.757817 21.433046 ( 0.0000, 0.0000, 0.0000) 40 O 5.150897 7.756315 21.427868 ( 0.0000, 0.0000, 0.0000) 41 O 4.431536 7.794320 24.625441 ( 0.0000, 0.0000, 0.0000) 42 O 1.955355 7.794585 24.621683 ( 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 -0.001349 -0.001762 21.404900 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197120 1.552758 21.435839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194289 0.003914 24.906426 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001450 3.107610 21.404431 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196465 4.669759 21.455925 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194552 3.103716 24.904206 ( 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 -0.002285 6.216576 21.497018 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196506 7.763163 21.456566 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193732 6.216458 24.834898 ( 0.0000, 0.0000, 0.0000) 67 O 3.192813 6.200242 26.533706 ( 0.0000, 0.0000, 0.0000) 68 O 3.196810 3.077891 26.583874 ( 0.0000, 0.0000, 0.0000) 69 O 3.195683 0.033414 26.586259 ( 0.0000, 0.0000, 0.0000) 70 O 1.985678 1.553127 24.563144 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003719 7.891295 24.541005 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003375 4.539642 24.539607 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004320 1.552474 24.530158 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:07:30 -2.99 +inf -518.392925 3 1 +1.1206 iter: 2 21:08:33 -2.22 -2.46 -544.199380 3 1 +0.6098 iter: 3 21:09:36 -2.25 -1.41 -518.094964 4 1 +0.7498 iter: 4 21:10:40 -3.03 -2.73 -518.140160 3 1 +0.5949 iter: 5 21:11:43 -3.52 -2.98 -518.131064 3 1 +0.5428 iter: 6 21:12:46 -4.00 -3.35 -518.126101 2 1 +0.4200 iter: 7 21:13:49 -4.38 -3.11 -518.127717 3 1 +0.3416 iter: 8 21:14:53 -4.78 -2.96 -518.126075 3 1 +0.3437 iter: 9 21:15:55 -4.87 -3.04 -518.126711 3 1 +0.4504 iter: 10 21:16:58 -5.15 -3.55 -518.122470 3 1 +0.4326 iter: 11 21:18:02 -5.25 -3.33 -518.123601 2 1 +0.4262 iter: 12 21:19:05 -5.78 -3.38 -518.123856 2 1 +0.4454 iter: 13 21:20:09 -5.96 -3.56 -518.124128 2 1 +0.4619 iter: 14 21:21:12 -5.78 -3.67 -518.127213 2 1 +0.5137 iter: 15 21:22:15 -5.84 -3.75 -518.124842 2 1 +0.5126 iter: 16 21:23:18 -6.33 -4.05 -518.125829 2 1 +0.5228 iter: 17 21:24:21 -6.48 -3.99 -518.126344 2 1 +0.5305 iter: 18 21:25:24 -6.65 -3.93 -518.126176 2 1 +0.5375 iter: 19 21:26:27 -6.72 -3.90 -518.125459 2 1 +0.5334 iter: 20 21:27:30 -6.94 -3.98 -518.125914 2 1 +0.5363 iter: 21 21:28:33 -7.06 -3.93 -518.126562 2 1 +0.5459 iter: 22 21:29:36 -6.25 -3.81 -518.125254 2 1 +0.5350 iter: 23 21:30:39 -6.49 -3.99 -518.126386 2 1 +0.5331 iter: 24 21:31:43 -6.17 -4.03 -518.124053 2 1 +0.5060 iter: 25 21:32:46 -6.26 -3.91 -518.125916 2 1 +0.5166 iter: 26 21:33:49 -6.60 -4.27 -518.125480 2 1 +0.5159 iter: 27 21:34:52 -6.94 -4.55 -518.125476 2 1 +0.5152 iter: 28 21:35:55 -7.20 -4.63 -518.125416 2 1 +0.5159 iter: 29 21:36:58 -7.41 -4.46 -518.125553 2 1 +0.5135 Converged after 29 iterations. Dipole moment: (-52.301550, -57.385508, -0.382002) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.518389) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006026) 1 O ( 0.000000, 0.000000, -0.020911) 2 O ( 0.000000, 0.000000, 0.010534) 3 O ( 0.000000, 0.000000, 0.010577) 4 O ( 0.000000, 0.000000, 0.001381) 5 O ( 0.000000, 0.000000, -0.002877) 6 O ( 0.000000, 0.000000, 0.001046) 7 O ( 0.000000, 0.000000, 0.000979) 8 O ( 0.000000, 0.000000, 0.094068) 9 O ( 0.000000, 0.000000, 0.014875) 10 O ( 0.000000, 0.000000, -0.003475) 11 O ( 0.000000, 0.000000, -0.002949) 12 O ( 0.000000, 0.000000, 0.132622) 13 O ( 0.000000, 0.000000, 0.003329) 14 O ( 0.000000, 0.000000, 0.006018) 15 O ( 0.000000, 0.000000, -0.020928) 16 O ( 0.000000, 0.000000, 0.011064) 17 O ( 0.000000, 0.000000, 0.011073) 18 O ( 0.000000, 0.000000, 0.001314) 19 O ( 0.000000, 0.000000, -0.002878) 20 O ( 0.000000, 0.000000, 0.000091) 21 O ( 0.000000, 0.000000, -0.000024) 22 O ( 0.000000, 0.000000, 0.094340) 23 O ( 0.000000, 0.000000, 0.014767) 24 O ( 0.000000, 0.000000, -0.002669) 25 O ( 0.000000, 0.000000, -0.001992) 26 O ( 0.000000, 0.000000, 0.133528) 27 O ( 0.000000, 0.000000, 0.015214) 28 O ( 0.000000, 0.000000, 0.015049) 29 O ( 0.000000, 0.000000, 0.006523) 30 O ( 0.000000, 0.000000, -0.020794) 31 O ( 0.000000, 0.000000, 0.011071) 32 O ( 0.000000, 0.000000, 0.011081) 33 O ( 0.000000, 0.000000, 0.006227) 34 O ( 0.000000, 0.000000, -0.007254) 35 O ( 0.000000, 0.000000, 0.000088) 36 O ( 0.000000, 0.000000, -0.000024) 37 O ( 0.000000, 0.000000, 0.036807) 38 O ( 0.000000, 0.000000, 0.021688) 39 O ( 0.000000, 0.000000, -0.002662) 40 O ( 0.000000, 0.000000, -0.001993) 41 O ( 0.000000, 0.000000, 0.015632) 42 O ( 0.000000, 0.000000, 0.015461) 43 O ( 0.000000, 0.000000, -0.130655) 44 O ( 0.000000, 0.000000, -0.130639) 45 O ( 0.000000, 0.000000, -0.136752) 46 Ru ( 0.000000, 0.000000, 0.167722) 47 Ru ( 0.000000, 0.000000, -0.523858) 48 Ru ( 0.000000, 0.000000, 0.061303) 49 Ru ( 0.000000, 0.000000, -0.036885) 50 Ru ( 0.000000, 0.000000, -0.064591) 51 Ru ( 0.000000, 0.000000, 0.044461) 52 Ru ( 0.000000, 0.000000, -0.035975) 53 Ru ( 0.000000, 0.000000, 0.167387) 54 Ru ( 0.000000, 0.000000, -0.540373) 55 Ru ( 0.000000, 0.000000, 0.061329) 56 Ru ( 0.000000, 0.000000, -0.025730) 57 Ru ( 0.000000, 0.000000, -0.064663) 58 Ru ( 0.000000, 0.000000, 0.158066) 59 Ru ( 0.000000, 0.000000, -0.033962) 60 Ru ( 0.000000, 0.000000, 0.174657) 61 Ru ( 0.000000, 0.000000, -0.540433) 62 Ru ( 0.000000, 0.000000, 0.037055) 63 Ru ( 0.000000, 0.000000, -0.025727) 64 Ru ( 0.000000, 0.000000, -0.000872) 65 Ru ( 0.000000, 0.000000, 0.158070) 66 Ru ( 0.000000, 0.000000, -0.078584) 67 O ( 0.000000, 0.000000, -0.063303) 68 O ( 0.000000, 0.000000, -0.022151) 69 O ( 0.000000, 0.000000, -0.023588) 70 O ( 0.000000, 0.000000, 0.003451) 71 Ni ( 0.000000, 0.000000, 0.650495) 72 Ni ( 0.000000, 0.000000, 0.648329) 73 Ni ( 0.000000, 0.000000, 0.066859) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.998692 Potential: -539.779890 External: +0.000000 XC: -385.912640 Entropy (-ST): -1.742487 Local: +24.439528 -------------------------- Free energy: -518.996796 Extrapolated: -518.125553 Dipole-layer corrected work functions: 5.655147, 6.814109 eV Spin contamination: 3.006062 electrons Fermi level: -6.23463 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34831 0.25237 -6.28272 0.20599 0 341 -6.31771 0.23218 -6.26784 0.19409 0 342 -6.24285 0.17351 -6.26233 0.18960 0 343 -6.19131 0.13112 -6.21194 0.14784 1 340 -6.37444 0.26730 -6.25867 0.18660 1 341 -6.24475 0.17509 -6.24987 0.17934 1 342 -6.17190 0.11604 -6.18981 0.12993 1 343 -6.16348 0.10976 -6.13869 0.09233 No gap Forces in eV/Ang: 0 O 0.00057 -0.02039 -0.36459 1 O 0.00135 0.01654 0.40590 2 O -0.47080 0.00000 -0.66942 3 O 0.47121 0.00000 -0.66969 4 O 0.00068 0.01440 -0.01186 5 O 0.00149 -0.04999 0.17520 6 O -0.05911 -0.00093 -0.03063 7 O 0.05849 -0.00107 -0.03127 8 O 0.00553 -0.00742 0.00048 9 O -0.00271 0.02324 -0.03612 10 O 0.00556 -0.00060 -0.02218 11 O -0.00829 -0.00164 -0.01552 12 O 0.00177 0.03331 -0.00004 13 O 0.02710 -0.00096 -0.03809 14 O 0.00059 0.01865 -0.36452 15 O 0.00151 -0.01576 0.40544 16 O -0.47202 -0.00180 -0.67104 17 O 0.47203 -0.00153 -0.67087 18 O 0.00047 -0.01340 -0.00843 19 O 0.00115 0.04007 0.17480 20 O -0.02905 -0.00205 -0.07770 21 O 0.02712 -0.00204 -0.08058 22 O 0.00609 0.01240 0.00753 23 O -0.00161 -0.01710 -0.04230 24 O 0.00684 0.00766 -0.00154 25 O -0.01535 0.00756 -0.00569 26 O -0.00133 -0.03527 0.00188 27 O 0.00102 -0.01870 -0.00055 28 O -0.00686 -0.01087 -0.00361 29 O -0.00049 -0.00035 -0.42506 30 O 0.00079 -0.00014 0.38376 31 O -0.47214 0.00178 -0.67116 32 O 0.47216 0.00152 -0.67097 33 O -0.00035 -0.00006 0.02581 34 O 0.00160 -0.00344 0.77335 35 O -0.02830 0.00023 -0.07929 36 O 0.02641 0.00035 -0.08211 37 O -0.00940 -0.00037 -0.01328 38 O -0.00121 -0.00121 0.01867 39 O 0.00496 -0.00191 -0.00159 40 O -0.01490 -0.00254 -0.00782 41 O -0.00120 0.02517 -0.00404 42 O -0.00798 0.04136 -0.01126 43 O 0.00035 -0.00525 1.49077 44 O 0.00033 0.00568 1.49053 45 O 0.00017 0.00039 1.49054 46 Ru -0.00013 -0.00521 1.65598 47 Ru -0.00120 0.00022 -2.40963 48 Ru -0.00369 -0.04972 0.44442 49 Ru -0.00317 0.00007 -0.50402 50 Ru 0.00050 0.01147 0.01758 51 Ru -0.00095 0.00330 0.03964 52 Ru 0.00680 -0.00309 0.03363 53 Ru -0.00011 0.00514 1.65569 54 Ru -0.00081 -0.00777 -2.42972 55 Ru -0.00422 0.04244 0.44490 56 Ru 0.00139 0.16761 -0.26853 57 Ru 0.00177 -0.00984 0.01516 58 Ru -0.00097 0.00289 0.00016 59 Ru 0.00670 -0.00341 0.03301 60 Ru -0.00017 0.00001 1.67493 61 Ru -0.00079 0.00747 -2.43003 62 Ru -0.00164 0.00016 0.42159 63 Ru 0.00143 -0.16490 -0.26774 64 Ru 0.00129 -0.00347 0.02652 65 Ru -0.00161 -0.00810 -0.00189 66 Ru -0.00077 -0.00554 0.03817 67 O -0.00796 -0.01057 -0.03773 68 O -0.00006 -0.06422 -0.02018 69 O 0.00088 0.04681 -0.02183 70 O -0.05133 0.00577 -0.03713 71 Ni 0.00025 -0.01509 -0.01087 72 Ni -0.00048 0.01245 -0.00825 73 Ni 0.00515 0.00406 -0.01665 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195642 -0.017670 20.172926 ( 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 -0.018282 0.086865 23.247699 ( 0.0000, 0.0000, 0.0000) 9 O 3.197093 0.000168 22.662888 ( 0.0000, 0.0000, 0.0000) 10 O 1.256806 1.552292 21.348638 ( 0.0000, 0.0000, 0.0000) 11 O 5.134988 1.552045 21.338810 ( 0.0000, 0.0000, 0.0000) 12 O -0.000530 0.033445 25.677085 ( 0.0000, 0.0000, 0.0000) 13 O 4.405911 1.553404 24.562452 ( 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 3.195401 3.123553 20.172970 ( 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 -0.019139 3.017259 23.246881 ( 0.0000, 0.0000, 0.0000) 23 O 3.197138 3.105894 22.661031 ( 0.0000, 0.0000, 0.0000) 24 O 1.240036 4.675074 21.433033 ( 0.0000, 0.0000, 0.0000) 25 O 5.150646 4.676557 21.426969 ( 0.0000, 0.0000, 0.0000) 26 O -0.000253 3.072783 25.676622 ( 0.0000, 0.0000, 0.0000) 27 O 4.433374 4.635713 24.620096 ( 0.0000, 0.0000, 0.0000) 28 O 1.954197 4.633178 24.618410 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196149 6.216696 20.160931 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006575 6.216597 23.470240 ( 0.0000, 0.0000, 0.0000) 38 O 3.195859 6.215393 22.734902 ( 0.0000, 0.0000, 0.0000) 39 O 1.240415 7.757754 21.433096 ( 0.0000, 0.0000, 0.0000) 40 O 5.150402 7.756264 21.427555 ( 0.0000, 0.0000, 0.0000) 41 O 4.431416 7.796106 24.625317 ( 0.0000, 0.0000, 0.0000) 42 O 1.955347 7.796489 24.621839 ( 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 -0.001390 -0.002082 21.403370 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197124 1.553062 21.434716 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194507 0.004453 24.906974 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001450 3.108117 21.403030 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196403 4.671029 21.455833 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194831 3.103838 24.905095 ( 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 -0.002453 6.216519 21.497519 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196395 7.761600 21.456200 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193630 6.216779 24.832391 ( 0.0000, 0.0000, 0.0000) 67 O 3.192975 6.200227 26.531127 ( 0.0000, 0.0000, 0.0000) 68 O 3.196917 3.071116 26.583432 ( 0.0000, 0.0000, 0.0000) 69 O 3.195726 0.038626 26.585701 ( 0.0000, 0.0000, 0.0000) 70 O 1.983532 1.553346 24.560405 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003693 7.891835 24.540442 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003390 4.539182 24.539248 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004099 1.552610 24.528482 ( 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 21:39:20 -3.47 +inf -518.139650 3 1 +0.5894 iter: 2 21:40:23 -3.54 -3.13 -518.840351 3 1 -0.1469 iter: 3 21:41:25 -3.53 -2.12 -518.142181 3 1 +0.3599 iter: 4 21:42:28 -4.15 -3.26 -518.139584 3 1 +0.4962 iter: 5 21:43:31 -4.57 -3.40 -518.130926 2 1 +0.5025 iter: 6 21:44:34 -5.11 -3.78 -518.127745 2 1 +0.4984 iter: 7 21:45:38 -5.69 -4.08 -518.127022 2 1 +0.4925 iter: 8 21:46:41 -6.10 -3.97 -518.128122 2 1 +0.5068 iter: 9 21:47:44 -6.47 -4.00 -518.127073 2 1 +0.5029 iter: 10 21:48:47 -6.42 -4.27 -518.128692 2 1 +0.5116 iter: 11 21:49:50 -6.53 -4.11 -518.127301 2 1 +0.5051 iter: 12 21:50:54 -6.76 -4.46 -518.126959 2 1 +0.4990 iter: 13 21:51:57 -6.95 -4.44 -518.127159 2 1 +0.4975 iter: 14 21:53:00 -7.21 -4.53 -518.127978 2 1 +0.5069 iter: 15 21:54:03 -7.30 -4.23 -518.127473 2 1 +0.5041 iter: 16 21:55:06 -8.00 -4.77 -518.127604 2 1 +0.5041 Converged after 16 iterations. Dipole moment: (-52.271734, -57.937864, -0.381033) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.504144) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006115) 1 O ( 0.000000, 0.000000, -0.020992) 2 O ( 0.000000, 0.000000, 0.010677) 3 O ( 0.000000, 0.000000, 0.010719) 4 O ( 0.000000, 0.000000, 0.001268) 5 O ( 0.000000, 0.000000, -0.002962) 6 O ( 0.000000, 0.000000, 0.001056) 7 O ( 0.000000, 0.000000, 0.000988) 8 O ( 0.000000, 0.000000, 0.094689) 9 O ( 0.000000, 0.000000, 0.015078) 10 O ( 0.000000, 0.000000, -0.003503) 11 O ( 0.000000, 0.000000, -0.002968) 12 O ( 0.000000, 0.000000, 0.131566) 13 O ( 0.000000, 0.000000, 0.003387) 14 O ( 0.000000, 0.000000, 0.006107) 15 O ( 0.000000, 0.000000, -0.021008) 16 O ( 0.000000, 0.000000, 0.011216) 17 O ( 0.000000, 0.000000, 0.011226) 18 O ( 0.000000, 0.000000, 0.001203) 19 O ( 0.000000, 0.000000, -0.002963) 20 O ( 0.000000, 0.000000, 0.000104) 21 O ( 0.000000, 0.000000, -0.000012) 22 O ( 0.000000, 0.000000, 0.094955) 23 O ( 0.000000, 0.000000, 0.014959) 24 O ( 0.000000, 0.000000, -0.002722) 25 O ( 0.000000, 0.000000, -0.002039) 26 O ( 0.000000, 0.000000, 0.132383) 27 O ( 0.000000, 0.000000, 0.015356) 28 O ( 0.000000, 0.000000, 0.015189) 29 O ( 0.000000, 0.000000, 0.006606) 30 O ( 0.000000, 0.000000, -0.020856) 31 O ( 0.000000, 0.000000, 0.011222) 32 O ( 0.000000, 0.000000, 0.011232) 33 O ( 0.000000, 0.000000, 0.006241) 34 O ( 0.000000, 0.000000, -0.007344) 35 O ( 0.000000, 0.000000, 0.000100) 36 O ( 0.000000, 0.000000, -0.000013) 37 O ( 0.000000, 0.000000, 0.037046) 38 O ( 0.000000, 0.000000, 0.022026) 39 O ( 0.000000, 0.000000, -0.002713) 40 O ( 0.000000, 0.000000, -0.002039) 41 O ( 0.000000, 0.000000, 0.015773) 42 O ( 0.000000, 0.000000, 0.015601) 43 O ( 0.000000, 0.000000, -0.132008) 44 O ( 0.000000, 0.000000, -0.131993) 45 O ( 0.000000, 0.000000, -0.138109) 46 Ru ( 0.000000, 0.000000, 0.169811) 47 Ru ( 0.000000, 0.000000, -0.528996) 48 Ru ( 0.000000, 0.000000, 0.061908) 49 Ru ( 0.000000, 0.000000, -0.037386) 50 Ru ( 0.000000, 0.000000, -0.064091) 51 Ru ( 0.000000, 0.000000, 0.044947) 52 Ru ( 0.000000, 0.000000, -0.037195) 53 Ru ( 0.000000, 0.000000, 0.169542) 54 Ru ( 0.000000, 0.000000, -0.545136) 55 Ru ( 0.000000, 0.000000, 0.061935) 56 Ru ( 0.000000, 0.000000, -0.026084) 57 Ru ( 0.000000, 0.000000, -0.064160) 58 Ru ( 0.000000, 0.000000, 0.157887) 59 Ru ( 0.000000, 0.000000, -0.035028) 60 Ru ( 0.000000, 0.000000, 0.176795) 61 Ru ( 0.000000, 0.000000, -0.545196) 62 Ru ( 0.000000, 0.000000, 0.037769) 63 Ru ( 0.000000, 0.000000, -0.026077) 64 Ru ( 0.000000, 0.000000, -0.000840) 65 Ru ( 0.000000, 0.000000, 0.157787) 66 Ru ( 0.000000, 0.000000, -0.081097) 67 O ( 0.000000, 0.000000, -0.065275) 68 O ( 0.000000, 0.000000, -0.022786) 69 O ( 0.000000, 0.000000, -0.024301) 70 O ( 0.000000, 0.000000, 0.003509) 71 Ni ( 0.000000, 0.000000, 0.651599) 72 Ni ( 0.000000, 0.000000, 0.649380) 73 Ni ( 0.000000, 0.000000, 0.066268) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.321465 Potential: -540.042030 External: +0.000000 XC: -385.976002 Entropy (-ST): -1.740085 Local: +24.439005 -------------------------- Free energy: -518.997647 Extrapolated: -518.127604 Dipole-layer corrected work functions: 5.654582, 6.810605 eV Spin contamination: 3.033620 electrons Fermi level: -6.23259 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34602 0.25221 -6.28136 0.20652 0 341 -6.31659 0.23282 -6.26698 0.19504 0 342 -6.24102 0.17368 -6.25977 0.18918 0 343 -6.18896 0.13087 -6.21085 0.14862 1 340 -6.37285 0.26753 -6.25592 0.18602 1 341 -6.24297 0.17531 -6.24725 0.17886 1 342 -6.17039 0.11644 -6.18764 0.12983 1 343 -6.16151 0.10980 -6.13679 0.09243 No gap Forces in eV/Ang: 0 O 0.00055 -0.02033 -0.36219 1 O 0.00138 0.01756 0.40639 2 O -0.47059 -0.00001 -0.66832 3 O 0.47104 -0.00002 -0.66861 4 O 0.00075 0.00878 -0.00638 5 O 0.00150 -0.05198 0.15906 6 O -0.05953 -0.00090 -0.02923 7 O 0.05889 -0.00104 -0.03010 8 O 0.00258 -0.01729 -0.02079 9 O -0.00165 0.00722 -0.04388 10 O -0.00816 -0.00019 -0.02036 11 O 0.00824 -0.00096 -0.00890 12 O -0.00092 0.01042 -0.00161 13 O -0.02379 0.00290 -0.02642 14 O 0.00057 0.01873 -0.36221 15 O 0.00154 -0.01674 0.40617 16 O -0.47172 -0.00181 -0.67005 17 O 0.47172 -0.00155 -0.66988 18 O 0.00097 -0.00861 -0.00571 19 O 0.00129 0.04288 0.15989 20 O -0.02851 -0.00192 -0.07586 21 O 0.02656 -0.00171 -0.07836 22 O 0.00382 0.02508 -0.01786 23 O -0.00077 -0.00366 -0.03271 24 O -0.00133 0.00967 0.00018 25 O -0.00266 0.01003 -0.00042 26 O -0.00339 -0.01348 -0.00114 27 O 0.00505 -0.02184 0.00165 28 O -0.00738 -0.01399 -0.00440 29 O -0.00049 -0.00038 -0.42434 30 O 0.00071 -0.00008 0.38545 31 O -0.47184 0.00181 -0.67016 32 O 0.47186 0.00155 -0.66998 33 O -0.00304 0.00011 -0.00200 34 O 0.00188 -0.00324 0.77786 35 O -0.02793 0.00027 -0.07726 36 O 0.02605 0.00017 -0.07970 37 O -0.00762 -0.00022 -0.01462 38 O -0.00077 -0.00208 0.03654 39 O -0.00206 -0.00738 -0.00084 40 O -0.00372 -0.00694 -0.00361 41 O 0.00399 0.00999 -0.00147 42 O -0.00855 0.02145 -0.00805 43 O 0.00036 -0.00547 1.48883 44 O 0.00035 0.00591 1.48867 45 O 0.00018 0.00036 1.48908 46 Ru -0.00014 -0.00511 1.65590 47 Ru -0.00125 0.00016 -2.40682 48 Ru -0.00372 -0.05356 0.44251 49 Ru -0.00305 0.00011 -0.50922 50 Ru -0.00009 0.02056 0.05367 51 Ru -0.00035 -0.00884 0.04971 52 Ru -0.00828 0.02042 -0.02021 53 Ru -0.00013 0.00504 1.65562 54 Ru -0.00081 -0.00838 -2.42805 55 Ru -0.00431 0.04678 0.44171 56 Ru 0.00153 0.16916 -0.26906 57 Ru 0.00081 -0.01904 0.05248 58 Ru -0.00393 -0.03290 -0.00016 59 Ru -0.00909 -0.02298 -0.03315 60 Ru -0.00017 0.00001 1.67497 61 Ru -0.00079 0.00807 -2.42817 62 Ru -0.00153 -0.00025 0.42037 63 Ru 0.00157 -0.16664 -0.26847 64 Ru 0.00070 0.00029 0.02474 65 Ru -0.00371 0.04555 0.00676 66 Ru -0.00252 0.00569 0.04683 67 O -0.01092 -0.00293 -0.01050 68 O -0.00239 -0.02602 0.02759 69 O -0.00315 0.01919 0.01381 70 O 0.04217 0.00732 -0.01286 71 Ni -0.00080 0.00012 0.00012 72 Ni -0.00023 0.00139 0.00193 73 Ni -0.00322 0.00283 -0.01130 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ONi O O O O RuO Ni O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.195675 -0.017625 20.172831 ( 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 -0.018152 0.086755 23.247434 ( 0.0000, 0.0000, 0.0000) 9 O 3.197041 0.000378 22.662997 ( 0.0000, 0.0000, 0.0000) 10 O 1.256838 1.552312 21.348287 ( 0.0000, 0.0000, 0.0000) 11 O 5.135018 1.552077 21.338807 ( 0.0000, 0.0000, 0.0000) 12 O -0.000595 0.033684 25.676960 ( 0.0000, 0.0000, 0.0000) 13 O 4.405993 1.553467 24.561980 ( 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 3.195438 3.123581 20.172884 ( 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 -0.018921 3.017433 23.246679 ( 0.0000, 0.0000, 0.0000) 23 O 3.197082 3.105732 22.661043 ( 0.0000, 0.0000, 0.0000) 24 O 1.240061 4.675116 21.433142 ( 0.0000, 0.0000, 0.0000) 25 O 5.150540 4.676530 21.427060 ( 0.0000, 0.0000, 0.0000) 26 O -0.000330 3.072593 25.676626 ( 0.0000, 0.0000, 0.0000) 27 O 4.433325 4.635681 24.620241 ( 0.0000, 0.0000, 0.0000) 28 O 1.954218 4.633255 24.618461 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196128 6.216662 20.161149 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006758 6.216583 23.470409 ( 0.0000, 0.0000, 0.0000) 38 O 3.195789 6.215400 22.734486 ( 0.0000, 0.0000, 0.0000) 39 O 1.240402 7.757775 21.433216 ( 0.0000, 0.0000, 0.0000) 40 O 5.150280 7.756322 21.427593 ( 0.0000, 0.0000, 0.0000) 41 O 4.431369 7.796167 24.625357 ( 0.0000, 0.0000, 0.0000) 42 O 1.955352 7.796737 24.621780 ( 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 -0.001403 -0.002127 21.403350 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197159 1.553036 21.434633 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194482 0.004642 24.906981 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001441 3.108218 21.403052 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196356 4.670975 21.455941 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194818 3.103800 24.905139 ( 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 -0.002526 6.216538 21.497638 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196328 7.761711 21.456302 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193580 6.216877 24.832404 ( 0.0000, 0.0000, 0.0000) 67 O 3.192789 6.200221 26.530937 ( 0.0000, 0.0000, 0.0000) 68 O 3.196799 3.069916 26.583322 ( 0.0000, 0.0000, 0.0000) 69 O 3.195782 0.039276 26.585507 ( 0.0000, 0.0000, 0.0000) 70 O 1.983419 1.553402 24.560008 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003709 7.891868 24.540411 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003390 4.539166 24.539284 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004073 1.552656 24.528146 ( 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 21:57:29 -4.39 +inf -518.209423 3 1 +0.1247 iter: 2 21:58:32 -2.44 -2.54 -531.513267 3 1 +1.4639 iter: 3 21:59:36 -2.65 -1.56 -518.614358 3 1 +1.5205 iter: 4 22:00:39 -2.95 -2.28 -518.123437 3 1 +0.9770 iter: 5 22:01:42 -3.48 -3.04 -518.140229 3 1 +0.7843 iter: 6 22:02:45 -3.80 -3.12 -518.128064 2 1 +0.6248 iter: 7 22:03:49 -4.18 -3.74 -518.123489 3 1 +0.5204 iter: 8 22:04:51 -4.68 -3.66 -518.125796 2 1 +0.4793 iter: 9 22:05:54 -5.13 -3.70 -518.128360 2 1 +0.4797 iter: 10 22:06:58 -5.72 -3.95 -518.128853 2 1 +0.4787 iter: 11 22:08:01 -5.90 -3.88 -518.129434 3 1 +0.4711 iter: 12 22:09:04 -6.11 -3.76 -518.129337 2 1 +0.4874 iter: 13 22:10:08 -5.93 -3.97 -518.131057 2 1 +0.5284 iter: 14 22:11:12 -5.60 -3.66 -518.122733 3 1 +0.4462 iter: 15 22:12:15 -5.53 -3.36 -518.128307 3 1 +0.4893 iter: 16 22:13:18 -6.22 -4.21 -518.128176 2 1 +0.5052 iter: 17 22:14:22 -6.43 -4.23 -518.127510 2 1 +0.4979 iter: 18 22:15:25 -6.91 -4.38 -518.127770 2 1 +0.5005 iter: 19 22:16:28 -7.18 -4.36 -518.127404 2 1 +0.4940 iter: 20 22:17:31 -7.45 -4.36 -518.127024 2 1 +0.4906 Converged after 20 iterations. Dipole moment: (-52.270542, -58.020308, -0.379226) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.500581) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006075) 1 O ( 0.000000, 0.000000, -0.021003) 2 O ( 0.000000, 0.000000, 0.010550) 3 O ( 0.000000, 0.000000, 0.010592) 4 O ( 0.000000, 0.000000, 0.001351) 5 O ( 0.000000, 0.000000, -0.002929) 6 O ( 0.000000, 0.000000, 0.001057) 7 O ( 0.000000, 0.000000, 0.000989) 8 O ( 0.000000, 0.000000, 0.094208) 9 O ( 0.000000, 0.000000, 0.014932) 10 O ( 0.000000, 0.000000, -0.003448) 11 O ( 0.000000, 0.000000, -0.002908) 12 O ( 0.000000, 0.000000, 0.130619) 13 O ( 0.000000, 0.000000, 0.003367) 14 O ( 0.000000, 0.000000, 0.006068) 15 O ( 0.000000, 0.000000, -0.021019) 16 O ( 0.000000, 0.000000, 0.011087) 17 O ( 0.000000, 0.000000, 0.011096) 18 O ( 0.000000, 0.000000, 0.001288) 19 O ( 0.000000, 0.000000, -0.002930) 20 O ( 0.000000, 0.000000, 0.000109) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, 0.094474) 23 O ( 0.000000, 0.000000, 0.014821) 24 O ( 0.000000, 0.000000, -0.002681) 25 O ( 0.000000, 0.000000, -0.002006) 26 O ( 0.000000, 0.000000, 0.131434) 27 O ( 0.000000, 0.000000, 0.015237) 28 O ( 0.000000, 0.000000, 0.015075) 29 O ( 0.000000, 0.000000, 0.006564) 30 O ( 0.000000, 0.000000, -0.020867) 31 O ( 0.000000, 0.000000, 0.011091) 32 O ( 0.000000, 0.000000, 0.011101) 33 O ( 0.000000, 0.000000, 0.006339) 34 O ( 0.000000, 0.000000, -0.007327) 35 O ( 0.000000, 0.000000, 0.000105) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.036862) 38 O ( 0.000000, 0.000000, 0.021764) 39 O ( 0.000000, 0.000000, -0.002670) 40 O ( 0.000000, 0.000000, -0.002004) 41 O ( 0.000000, 0.000000, 0.015643) 42 O ( 0.000000, 0.000000, 0.015475) 43 O ( 0.000000, 0.000000, -0.130573) 44 O ( 0.000000, 0.000000, -0.130556) 45 O ( 0.000000, 0.000000, -0.136623) 46 Ru ( 0.000000, 0.000000, 0.168773) 47 Ru ( 0.000000, 0.000000, -0.525502) 48 Ru ( 0.000000, 0.000000, 0.061570) 49 Ru ( 0.000000, 0.000000, -0.037217) 50 Ru ( 0.000000, 0.000000, -0.064475) 51 Ru ( 0.000000, 0.000000, 0.045130) 52 Ru ( 0.000000, 0.000000, -0.036716) 53 Ru ( 0.000000, 0.000000, 0.168547) 54 Ru ( 0.000000, 0.000000, -0.541450) 55 Ru ( 0.000000, 0.000000, 0.061587) 56 Ru ( 0.000000, 0.000000, -0.026003) 57 Ru ( 0.000000, 0.000000, -0.064542) 58 Ru ( 0.000000, 0.000000, 0.158375) 59 Ru ( 0.000000, 0.000000, -0.034605) 60 Ru ( 0.000000, 0.000000, 0.175745) 61 Ru ( 0.000000, 0.000000, -0.541522) 62 Ru ( 0.000000, 0.000000, 0.037455) 63 Ru ( 0.000000, 0.000000, -0.025990) 64 Ru ( 0.000000, 0.000000, -0.000936) 65 Ru ( 0.000000, 0.000000, 0.158201) 66 Ru ( 0.000000, 0.000000, -0.080881) 67 O ( 0.000000, 0.000000, -0.064218) 68 O ( 0.000000, 0.000000, -0.022192) 69 O ( 0.000000, 0.000000, -0.023658) 70 O ( 0.000000, 0.000000, 0.003488) 71 Ni ( 0.000000, 0.000000, 0.650873) 72 Ni ( 0.000000, 0.000000, 0.648708) 73 Ni ( 0.000000, 0.000000, 0.065940) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.426512 Potential: -540.143036 External: +0.000000 XC: -385.979300 Entropy (-ST): -1.741442 Local: +24.439520 -------------------------- Free energy: -518.997745 Extrapolated: -518.127024 Dipole-layer corrected work functions: 5.657027, 6.807566 eV Spin contamination: 3.019091 electrons Fermi level: -6.23230 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34537 0.25199 -6.28240 0.20757 0 341 -6.31585 0.23251 -6.26614 0.19460 0 342 -6.24062 0.17360 -6.26040 0.18993 0 343 -6.18919 0.13129 -6.21183 0.14967 1 340 -6.37257 0.26754 -6.25590 0.18625 1 341 -6.24182 0.17460 -6.24676 0.17870 1 342 -6.16963 0.11609 -6.18821 0.13051 1 343 -6.16076 0.10947 -6.13666 0.09254 No gap Forces in eV/Ang: 0 O 0.00053 -0.02013 -0.36610 1 O 0.00136 0.01758 0.40723 2 O -0.47141 -0.00001 -0.66932 3 O 0.47185 -0.00001 -0.66960 4 O 0.00090 0.01062 -0.00916 5 O 0.00125 -0.05166 0.16013 6 O -0.06036 -0.00088 -0.02982 7 O 0.05974 -0.00102 -0.03063 8 O 0.00423 -0.00722 -0.02174 9 O -0.00224 0.00920 -0.04529 10 O -0.00447 0.00009 -0.02515 11 O 0.00588 -0.00050 -0.01181 12 O -0.00048 0.01948 -0.01146 13 O -0.02110 0.00220 -0.02382 14 O 0.00053 0.01859 -0.36607 15 O 0.00152 -0.01675 0.40699 16 O -0.47252 -0.00193 -0.67106 17 O 0.47253 -0.00167 -0.67090 18 O 0.00131 -0.00997 -0.00728 19 O 0.00107 0.04272 0.16108 20 O -0.02941 -0.00192 -0.07714 21 O 0.02746 -0.00183 -0.07980 22 O 0.00620 0.01423 -0.01676 23 O -0.00153 -0.00512 -0.03768 24 O -0.00188 0.00875 -0.00207 25 O -0.00323 0.00918 -0.00307 26 O -0.00285 -0.02189 -0.01036 27 O 0.00030 -0.02534 0.00344 28 O -0.00412 -0.01560 -0.00303 29 O -0.00045 -0.00038 -0.42743 30 O 0.00070 -0.00011 0.38770 31 O -0.47265 0.00193 -0.67118 32 O 0.47267 0.00168 -0.67100 33 O -0.00299 0.00037 0.00199 34 O 0.00156 -0.00321 0.77588 35 O -0.02884 0.00023 -0.07842 36 O 0.02695 0.00025 -0.08098 37 O -0.00843 0.00029 -0.01543 38 O -0.00131 -0.00210 0.03084 39 O -0.00277 -0.00584 -0.00255 40 O -0.00440 -0.00581 -0.00624 41 O -0.00000 0.01433 -0.00101 42 O -0.00614 0.02722 -0.00731 43 O 0.00036 -0.00529 1.47963 44 O 0.00034 0.00573 1.47948 45 O 0.00018 0.00037 1.47987 46 Ru -0.00015 -0.00491 1.65424 47 Ru -0.00125 0.00019 -2.41324 48 Ru -0.00365 -0.05239 0.43973 49 Ru -0.00289 0.00027 -0.51160 50 Ru 0.00040 0.02220 0.04110 51 Ru -0.00156 -0.00555 0.04698 52 Ru -0.00710 0.01352 -0.03238 53 Ru -0.00014 0.00484 1.65397 54 Ru -0.00081 -0.00860 -2.43386 55 Ru -0.00425 0.04575 0.43898 56 Ru 0.00146 0.17032 -0.27247 57 Ru 0.00087 -0.02225 0.03811 58 Ru -0.00306 -0.03356 -0.01070 59 Ru -0.00705 -0.01846 -0.04064 60 Ru -0.00016 0.00001 1.67338 61 Ru -0.00078 0.00826 -2.43403 62 Ru -0.00131 -0.00023 0.41594 63 Ru 0.00150 -0.16791 -0.27199 64 Ru 0.00117 -0.00005 0.01976 65 Ru -0.00267 0.04278 -0.00435 66 Ru -0.00131 0.00313 0.03204 67 O -0.01305 -0.00277 -0.00530 68 O -0.00368 -0.03534 0.02982 69 O -0.00311 0.02632 0.01884 70 O 0.03114 0.00585 -0.00904 71 Ni -0.00094 -0.00487 -0.00990 72 Ni -0.00075 0.00805 -0.00740 73 Ni -0.00102 0.00206 -0.01685 Writing to Ni-ACE1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.662 2.661 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 286.784 286.784 0.6% | Hamiltonian: 12.700 0.013 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.012 0.012 0.0% | Communicate: 6.194 6.194 0.0% | Hartree integrate/restrict: 0.112 0.112 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.069 1.150 0.0% | Communicate bwd 0: 0.386 0.386 0.0% | Communicate bwd 1: 0.354 0.354 0.0% | Communicate fwd 0: 0.342 0.342 0.0% | Communicate fwd 1: 0.373 0.373 0.0% | fft: 0.214 0.214 0.0% | fft2: 0.250 0.250 0.0% | XC 3D grid: 3.274 3.274 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 50.445 4.316 0.0% | LCAO eigensolver: 22.874 0.025 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.968 7.968 0.0% | Orbital Layouts: 14.817 14.817 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.063 0.063 0.0% | LCAO to grid: 19.826 19.826 0.0% | Set positions (LCAO WFS): 3.429 2.767 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.364 0.364 0.0% | mktci: 0.293 0.293 0.0% | Redistribute: 0.025 0.025 0.0% | SCF-cycle: 44489.384 19.074 0.0% | Davidson: 43787.380 7027.295 15.3% |-----| Apply hamiltonian: 903.813 903.813 2.0% || Subspace diag: 6783.583 0.432 0.0% | calc_h_matrix: 2466.210 1701.681 3.7% || Apply hamiltonian: 764.528 764.528 1.7% || diagonalize: 369.454 369.454 0.8% | rotate_psi: 3947.488 3947.488 8.6% |--| calc. matrices: 17466.750 12404.129 27.0% |----------| Apply hamiltonian: 5062.622 5062.622 11.0% |---| diagonalize: 3675.195 3675.195 8.0% |--| rotate_psi: 7930.744 7930.744 17.3% |------| Density: 97.308 0.024 0.0% | Atomic density matrices: 13.581 13.581 0.0% | Mix: 5.097 5.097 0.0% | Multipole moments: 0.701 0.701 0.0% | Pseudo density: 77.905 77.879 0.2% | Symmetrize density: 0.026 0.026 0.0% | Hamiltonian: 453.816 0.466 0.0% | Atomic: 0.414 0.408 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.431 0.431 0.0% | Communicate: 219.997 219.997 0.5% | Hartree integrate/restrict: 4.170 4.170 0.0% | Poisson: 108.923 41.706 0.1% | Communicate bwd 0: 13.072 13.072 0.0% | Communicate bwd 1: 12.675 12.675 0.0% | Communicate fwd 0: 11.607 11.607 0.0% | Communicate fwd 1: 12.922 12.922 0.0% | fft: 7.768 7.768 0.0% | fft2: 9.173 9.173 0.0% | XC 3D grid: 118.827 118.827 0.3% | vbar: 0.587 0.587 0.0% | Orthonormalize: 131.806 0.020 0.0% | calc_s_matrix: 22.529 22.529 0.0% | inverse-cholesky: 54.689 54.689 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 54.565 54.565 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1095.965 1095.965 2.4% || ------------------------------------------------------------------- Total: 45937.967 100.0% Memory usage: 522.45 MiB Date: Fri Jun 17 22:17:48 2022