___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Fri Jun 10 07:18:15 2022 Arch: x86_64 Pid: 31294 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.70 MiB Calculator: 232.73 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 224.27 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1342 Number of bands in calculation: 418 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 418 bands from LCAO basis set O O Ru OO O O Ni Ru O O O O NiO Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198309 -0.000209 20.139399 ( 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 0.003780 0.010648 23.418127 ( 0.0000, 0.0000, 0.0000) 9 O 3.197305 -0.001894 22.670097 ( 0.0000, 0.0000, 0.0000) 10 O 1.245239 1.542638 21.408347 ( 0.0000, 0.0000, 0.0000) 11 O 5.150824 1.542348 21.409606 ( 0.0000, 0.0000, 0.0000) 12 O -0.003105 -0.036013 25.824515 ( 0.0000, 0.0000, 0.0000) 13 O 4.409820 1.521708 24.764786 ( 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 3.198260 3.119098 20.166093 ( 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 0.000908 3.005783 23.388185 ( 0.0000, 0.0000, 0.0000) 23 O 3.195678 3.077662 22.614709 ( 0.0000, 0.0000, 0.0000) 24 O 1.230666 4.654759 21.435351 ( 0.0000, 0.0000, 0.0000) 25 O 5.165387 4.655332 21.436465 ( 0.0000, 0.0000, 0.0000) 26 O -0.003566 3.144245 25.816820 ( 0.0000, 0.0000, 0.0000) 27 O 4.503751 4.670767 24.375563 ( 0.0000, 0.0000, 0.0000) 28 O 1.895395 4.670427 24.385723 ( 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 3.198383 6.200663 20.165760 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001622 6.284347 23.359155 ( 0.0000, 0.0000, 0.0000) 38 O 3.196407 6.241646 22.605682 ( 0.0000, 0.0000, 0.0000) 39 O 1.244276 7.782770 21.406821 ( 0.0000, 0.0000, 0.0000) 40 O 5.152515 7.782502 21.408436 ( 0.0000, 0.0000, 0.0000) 41 O -0.004257 6.158753 25.972068 ( 0.0000, 0.0000, 0.0000) 42 O 4.422038 7.755888 24.733884 ( 0.0000, 0.0000, 0.0000) 43 O 1.972122 7.756124 24.734724 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000990 0.000052 21.449890 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198041 1.556290 21.410194 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196868 -0.014145 24.548954 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000862 1.548572 24.762236 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000211 3.095052 21.446890 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197791 4.658800 21.460596 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000643 4.703357 24.706149 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000429 6.224739 21.424970 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198287 7.766124 21.409121 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000333 7.684316 24.779874 ( 0.0000, 0.0000, 0.0000) 69 O 3.209963 5.305982 26.507696 ( 0.0000, 0.0000, 0.0000) 70 O 3.207927 4.015415 26.505466 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199172 6.132951 24.597005 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198701 3.188758 24.605873 ( 0.0000, 0.0000, 2.8000) 73 O 1.983610 1.521393 24.768084 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:20:21 +0.44 +inf -646.053938 3 1 +0.1300 iter: 2 07:21:21 +0.28 -1.09 -1073.590045 3 1 +0.1204 iter: 3 07:22:23 -0.13 -0.86 -636.420365 34 1 +0.2896 iter: 4 07:23:23 -0.70 -1.10 -551.680693 34 1 +1.7210 iter: 5 07:24:24 -0.65 -1.28 -636.753381 37 1 +6.1644 iter: 6 07:25:25 -0.50 -1.12 -655.620751 36 1 +0.0692 iter: 7 07:26:25 -1.09 -1.14 -564.760407 38 1 +0.0741 iter: 8 07:27:26 -1.21 -1.32 -530.948948 36 1 +0.9587 iter: 9 07:28:26 -1.39 -1.46 -526.405726 37 1 +1.8986 iter: 10 07:29:27 -1.69 -1.48 -530.806112 36 1 +1.9688 iter: 11 07:30:27 -2.27 -1.44 -526.358685 3 1 +1.4754 iter: 12 07:31:28 -2.06 -1.49 -523.529533 3 1 +2.0365 iter: 13 07:32:30 -2.08 -1.55 -521.906396 4 1 +2.1848 iter: 14 07:33:31 -1.99 -1.61 -529.918672 3 1 +2.1649 iter: 15 07:34:32 -2.13 -1.49 -521.762443 3 1 +1.9993 iter: 16 07:35:32 -2.10 -1.68 -523.639679 3 1 +1.8164 iter: 17 07:36:33 -2.25 -1.72 -521.853098 4 1 +1.9968 iter: 18 07:37:34 -2.03 -1.83 -529.862959 3 1 +2.3711 iter: 19 07:38:35 -2.29 -1.60 -522.614506 3 1 +2.1339 iter: 20 07:39:35 -2.26 -2.00 -523.348287 3 1 +1.4392 iter: 21 07:40:36 -2.92 -1.98 -521.738469 3 1 +1.5417 iter: 22 07:41:37 -3.13 -2.36 -521.893849 3 1 +1.6984 iter: 23 07:42:38 -3.14 -2.29 -521.678859 3 1 +2.0067 iter: 24 07:43:38 -3.17 -2.58 -521.774112 3 1 +2.3147 iter: 25 07:44:39 -3.34 -2.45 -521.748095 3 1 +2.1662 iter: 26 07:45:40 -3.65 -2.57 -521.766412 3 1 +2.1034 iter: 27 07:46:40 -4.06 -2.58 -521.744483 3 1 +2.1039 iter: 28 07:47:42 -4.03 -2.65 -521.751863 3 1 +2.0818 iter: 29 07:48:42 -3.70 -2.72 -521.791662 3 1 +2.0266 iter: 30 07:49:43 -3.71 -2.70 -521.738957 3 1 +2.1314 iter: 31 07:50:44 -4.20 -3.02 -521.740993 3 1 +2.1469 iter: 32 07:51:44 -4.63 -3.13 -521.755939 3 1 +2.0821 iter: 33 07:52:45 -4.48 -3.00 -521.749885 3 1 +2.1201 iter: 34 07:53:45 -4.32 -3.23 -521.762010 3 1 +2.1580 iter: 35 07:54:46 -4.80 -2.99 -521.758975 2 1 +2.1514 iter: 36 07:55:47 -4.92 -3.14 -521.759271 2 1 +2.1291 iter: 37 07:56:48 -4.83 -3.40 -521.761150 2 1 +2.1263 iter: 38 07:57:49 -4.98 -3.53 -521.766577 3 1 +2.1000 iter: 39 07:58:50 -5.61 -3.42 -521.764193 2 1 +2.1091 iter: 40 07:59:51 -5.70 -3.62 -521.767026 2 1 +2.1036 iter: 41 08:00:51 -5.57 -3.50 -521.766487 2 1 +2.1130 iter: 42 08:01:52 -5.40 -3.74 -521.768918 2 1 +2.1169 iter: 43 08:02:53 -5.13 -3.88 -521.769960 2 1 +2.1438 iter: 44 08:03:54 -5.40 -3.55 -521.772800 2 1 +2.1321 iter: 45 08:04:55 -5.73 -3.79 -521.772651 2 1 +2.1445 iter: 46 08:05:55 -5.76 -4.31 -521.773295 2 1 +2.1592 iter: 47 08:06:56 -6.11 -4.22 -521.773994 2 1 +2.1685 iter: 48 08:07:57 -6.24 -4.34 -521.774689 2 1 +2.1792 iter: 49 08:08:58 -6.27 -4.35 -521.775271 2 1 +2.1931 iter: 50 08:09:59 -6.24 -4.24 -521.776740 2 1 +2.2090 iter: 51 08:11:00 -6.07 -4.40 -521.777962 2 1 +2.2291 iter: 52 08:12:01 -6.00 -4.41 -521.779246 2 1 +2.2542 iter: 53 08:13:02 -5.94 -4.33 -521.780882 2 1 +2.2772 iter: 54 08:14:03 -6.07 -4.42 -521.781390 2 1 +2.2959 iter: 55 08:15:04 -6.23 -4.42 -521.780735 2 1 +2.3003 iter: 56 08:16:06 -6.56 -4.31 -521.781726 2 1 +2.3092 iter: 57 08:17:07 -6.52 -4.40 -521.780115 2 1 +2.3070 iter: 58 08:18:08 -6.78 -4.37 -521.780904 2 1 +2.3144 iter: 59 08:19:09 -6.26 -4.23 -521.783365 2 1 +2.3321 iter: 60 08:20:11 -6.04 -4.40 -521.784896 2 1 +2.3575 iter: 61 08:21:12 -6.19 -4.37 -521.784026 2 1 +2.3619 iter: 62 08:22:14 -6.12 -4.32 -521.786463 2 1 +2.3959 iter: 63 08:23:15 -5.30 -4.48 -521.793401 2 1 +2.4847 iter: 64 08:24:16 -5.30 -4.42 -521.792775 2 1 +2.4975 iter: 65 08:25:18 -5.45 -4.12 -521.796278 2 1 +2.5512 iter: 66 08:26:19 -5.62 -4.35 -521.796347 2 1 +2.5732 iter: 67 08:27:21 -5.87 -4.30 -521.795682 2 1 +2.5745 iter: 68 08:28:21 -6.36 -4.27 -521.795344 2 1 +2.5729 iter: 69 08:29:23 -5.51 -4.27 -521.802581 2 1 +2.6517 iter: 70 08:30:24 -5.58 -4.31 -521.804022 2 1 +2.6949 iter: 71 08:31:25 -5.54 -4.34 -521.807495 2 1 +2.7563 iter: 72 08:32:26 -5.30 -4.10 -521.814006 2 1 +2.8509 iter: 73 08:33:27 -5.17 -3.86 -521.817787 2 1 +2.8879 iter: 74 08:34:28 -4.95 -4.11 -521.803136 2 1 +2.7889 iter: 75 08:35:30 -5.13 -4.02 -521.814705 2 1 +2.8586 iter: 76 08:36:31 -4.79 -4.21 -521.828933 2 1 +3.0118 iter: 77 08:37:32 -4.73 -4.12 -521.834838 2 1 +3.1104 iter: 78 08:38:34 -4.82 -4.00 -521.821367 2 1 +3.0217 iter: 79 08:39:35 -5.52 -3.84 -521.821036 2 1 +3.0063 iter: 80 08:40:37 -5.64 -3.84 -521.818839 2 1 +2.9810 iter: 81 08:41:38 -5.67 -3.93 -521.824151 2 1 +3.0441 iter: 82 08:42:39 -5.40 -3.89 -521.831402 2 1 +3.1123 iter: 83 08:43:41 -5.40 -3.96 -521.825143 2 1 +3.1103 iter: 84 08:44:41 -5.13 -3.81 -521.836896 2 1 +3.1800 iter: 85 08:45:43 -4.79 -3.93 -521.847651 2 1 +3.2342 iter: 86 08:46:44 -4.95 -3.88 -521.843326 2 1 +3.1890 iter: 87 08:47:45 -4.98 -3.85 -521.848410 2 1 +3.3406 iter: 88 08:48:46 -5.15 -3.94 -521.849651 2 1 +3.3808 iter: 89 08:49:47 -5.23 -3.92 -521.855051 2 1 +3.4061 iter: 90 08:50:48 -5.17 -3.92 -521.859685 2 1 +3.4752 iter: 91 08:51:50 -4.92 -3.72 -521.863438 2 1 +3.4274 iter: 92 08:52:51 -5.12 -3.67 -521.859002 2 1 +3.3674 iter: 93 08:53:58 -4.76 -3.70 -521.859532 2 1 +3.5135 iter: 94 08:54:59 -4.76 -3.92 -521.863165 2 1 +3.6214 iter: 95 08:56:00 -4.87 -3.93 -521.862971 2 1 +3.6687 iter: 96 08:57:02 -5.23 -3.89 -521.863753 2 1 +3.7047 iter: 97 08:58:03 -5.57 -3.81 -521.863599 2 1 +3.7192 iter: 98 08:59:04 -5.33 -3.83 -521.866390 2 1 +3.6783 iter: 99 09:00:05 -5.52 -3.69 -521.864590 2 1 +3.7043 iter: 100 09:01:07 -5.62 -3.74 -521.865753 2 1 +3.7115 iter: 101 09:02:08 -5.60 -3.80 -521.863273 2 1 +3.7429 iter: 102 09:03:09 -5.78 -3.90 -521.863534 2 1 +3.7688 iter: 103 09:04:10 -5.82 -3.75 -521.863146 2 1 +3.7765 iter: 104 09:05:11 -5.47 -3.94 -521.865852 2 1 +3.7729 iter: 105 09:06:12 -5.53 -4.06 -521.866460 2 1 +3.7456 iter: 106 09:07:14 -5.45 -3.97 -521.869242 2 1 +3.7066 iter: 107 09:08:15 -5.72 -4.37 -521.869260 2 1 +3.7041 iter: 108 09:09:16 -5.99 -4.42 -521.869769 2 1 +3.6898 iter: 109 09:10:17 -6.33 -4.41 -521.869587 2 1 +3.6886 iter: 110 09:11:18 -6.54 -4.36 -521.870113 2 1 +3.6716 iter: 111 09:12:19 -6.41 -4.52 -521.870645 2 1 +3.6537 iter: 112 09:13:20 -6.40 -4.60 -521.871008 2 1 +3.6354 iter: 113 09:14:21 -6.17 -4.70 -521.871721 2 1 +3.6076 iter: 114 09:15:22 -6.11 -4.83 -521.872146 2 1 +3.5886 iter: 115 09:16:24 -6.51 -4.76 -521.872095 2 1 +3.5862 iter: 116 09:17:25 -6.70 -4.77 -521.872338 2 1 +3.5779 iter: 117 09:18:26 -6.95 -4.88 -521.872505 2 1 +3.5722 iter: 118 09:19:27 -7.15 -4.88 -521.872606 2 1 +3.5659 iter: 119 09:20:28 -6.90 -4.86 -521.873062 2 1 +3.5516 iter: 120 09:21:30 -6.76 -4.97 -521.873417 2 1 +3.5376 iter: 121 09:22:31 -6.76 -4.95 -521.873482 2 1 +3.5325 iter: 122 09:23:32 -6.92 -4.83 -521.873753 2 1 +3.5241 iter: 123 09:24:33 -7.26 -5.02 -521.873719 2 1 +3.5244 iter: 124 09:25:34 -7.69 -4.98 -521.873731 2 1 +3.5239 Converged after 124 iterations. Dipole moment: (-59.996286, -41.402572, -0.189014) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.540840) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000054) 1 O ( 0.000000, 0.000000, 0.025725) 2 O ( 0.000000, 0.000000, -0.006398) 3 O ( 0.000000, 0.000000, -0.006400) 4 O ( 0.000000, 0.000000, -0.005609) 5 O ( 0.000000, 0.000000, 0.001228) 6 O ( 0.000000, 0.000000, -0.000606) 7 O ( 0.000000, 0.000000, -0.000596) 8 O ( 0.000000, 0.000000, -0.000859) 9 O ( 0.000000, 0.000000, -0.013048) 10 O ( 0.000000, 0.000000, 0.000210) 11 O ( 0.000000, 0.000000, 0.000190) 12 O ( 0.000000, 0.000000, 0.027087) 13 O ( 0.000000, 0.000000, 0.005843) 14 O ( 0.000000, 0.000000, -0.001079) 15 O ( 0.000000, 0.000000, 0.024080) 16 O ( 0.000000, 0.000000, -0.006433) 17 O ( 0.000000, 0.000000, -0.006433) 18 O ( 0.000000, 0.000000, -0.004101) 19 O ( 0.000000, 0.000000, 0.000354) 20 O ( 0.000000, 0.000000, -0.001049) 21 O ( 0.000000, 0.000000, -0.001057) 22 O ( 0.000000, 0.000000, 0.004271) 23 O ( 0.000000, 0.000000, 0.000902) 24 O ( 0.000000, 0.000000, -0.000685) 25 O ( 0.000000, 0.000000, -0.000718) 26 O ( 0.000000, 0.000000, 0.005533) 27 O ( 0.000000, 0.000000, 0.016116) 28 O ( 0.000000, 0.000000, 0.016392) 29 O ( 0.000000, 0.000000, -0.000965) 30 O ( 0.000000, 0.000000, 0.024106) 31 O ( 0.000000, 0.000000, -0.006285) 32 O ( 0.000000, 0.000000, -0.006285) 33 O ( 0.000000, 0.000000, -0.004533) 34 O ( 0.000000, 0.000000, 0.000956) 35 O ( 0.000000, 0.000000, -0.000540) 36 O ( 0.000000, 0.000000, -0.000525) 37 O ( 0.000000, 0.000000, -0.005571) 38 O ( 0.000000, 0.000000, -0.001645) 39 O ( 0.000000, 0.000000, 0.000045) 40 O ( 0.000000, 0.000000, 0.000039) 41 O ( 0.000000, 0.000000, -0.005890) 42 O ( 0.000000, 0.000000, -0.005795) 43 O ( 0.000000, 0.000000, -0.005870) 44 O ( 0.000000, 0.000000, 0.138166) 45 O ( 0.000000, 0.000000, 0.136961) 46 O ( 0.000000, 0.000000, 0.137142) 47 Ru ( 0.000000, 0.000000, -0.092370) 48 Ru ( 0.000000, 0.000000, 0.559519) 49 Ru ( 0.000000, 0.000000, -0.075311) 50 Ru ( 0.000000, 0.000000, 0.025723) 51 Ru ( 0.000000, 0.000000, -0.026433) 52 Ru ( 0.000000, 0.000000, 0.026067) 53 Ru ( 0.000000, 0.000000, -0.432836) 54 Ru ( 0.000000, 0.000000, 0.186797) 55 Ru ( 0.000000, 0.000000, -0.106034) 56 Ru ( 0.000000, 0.000000, 0.539128) 57 Ru ( 0.000000, 0.000000, -0.052691) 58 Ru ( 0.000000, 0.000000, 0.025111) 59 Ru ( 0.000000, 0.000000, -0.020171) 60 Ru ( 0.000000, 0.000000, -0.179055) 61 Ru ( 0.000000, 0.000000, -0.268629) 62 Ru ( 0.000000, 0.000000, -0.100043) 63 Ru ( 0.000000, 0.000000, 0.558934) 64 Ru ( 0.000000, 0.000000, -0.051718) 65 Ru ( 0.000000, 0.000000, 0.017599) 66 Ru ( 0.000000, 0.000000, 0.011194) 67 Ru ( 0.000000, 0.000000, 0.023620) 68 Ru ( 0.000000, 0.000000, -0.016062) 69 O ( 0.000000, 0.000000, 0.321622) 70 O ( 0.000000, 0.000000, 0.323972) 71 Ni ( 0.000000, 0.000000, 0.626318) 72 Ni ( 0.000000, 0.000000, 0.821331) 73 O ( 0.000000, 0.000000, 0.005828) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +396.468429 Potential: -552.498101 External: +0.000000 XC: -389.105944 Entropy (-ST): -1.618165 Local: +24.070967 -------------------------- Free energy: -522.682814 Extrapolated: -521.873731 Dipole-layer corrected work functions: 5.646429, 6.219883 eV Spin contamination: 1.870780 electrons Fermi level: -5.93316 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05906 0.25962 -5.97110 0.19791 0 341 -5.99158 0.21401 -5.87100 0.11647 0 342 -5.97783 0.20329 -5.86746 0.11381 0 343 -5.96185 0.19042 -5.80645 0.07325 1 340 -6.09105 0.27635 -5.87172 0.11702 1 341 -6.07792 0.26988 -5.85805 0.10686 1 342 -6.04155 0.24908 -5.80236 0.07094 1 343 -5.96104 0.18975 -5.77902 0.05878 No gap Forces in eV/Ang: 0 O 0.00009 -0.00242 -0.31909 1 O -0.00016 0.00229 0.35834 2 O -0.47616 0.00071 -0.66732 3 O 0.47608 0.00072 -0.66742 4 O 0.00066 -0.00443 -0.02441 5 O -0.00087 -0.00011 0.51321 6 O -0.02184 0.00444 -0.05891 7 O 0.02230 0.00428 -0.05783 8 O -0.01167 -0.01578 0.00671 9 O -0.00081 -0.01100 -0.05928 10 O 0.00100 -0.00304 0.00763 11 O -0.00081 0.00063 0.00933 12 O -0.00311 0.01437 -0.02557 13 O 0.00701 -0.06810 0.01519 14 O 0.00010 -0.00018 -0.32829 15 O -0.00028 0.01624 0.40936 16 O -0.47034 0.00029 -0.66597 17 O 0.47031 0.00027 -0.66600 18 O -0.00085 -0.01941 -0.01682 19 O -0.00090 -0.00362 0.53714 20 O -0.03290 -0.00241 -0.05017 21 O 0.03335 -0.00233 -0.04878 22 O -0.00249 -0.00989 -0.00649 23 O 0.00038 -0.04168 -0.02600 24 O 0.00458 -0.00262 -0.00649 25 O -0.01147 -0.00842 -0.01390 26 O -0.00033 0.03130 0.00421 27 O 0.24592 0.03540 0.17687 28 O -0.24023 0.03720 0.14213 29 O 0.00007 -0.00461 -0.33823 30 O -0.00034 -0.01499 0.40702 31 O -0.47535 -0.00055 -0.66862 32 O 0.47531 -0.00056 -0.66872 33 O -0.00276 0.01331 -0.01463 34 O -0.00016 -0.03296 0.47817 35 O -0.02556 -0.00771 -0.05446 36 O 0.02602 -0.00758 -0.05353 37 O 0.00186 0.01545 0.01158 38 O 0.00088 0.03972 0.02119 39 O -0.00071 -0.00173 0.00514 40 O -0.00252 0.00001 0.00279 41 O -0.00664 -0.02397 0.02602 42 O 0.00089 0.05289 0.02168 43 O 0.00158 0.05186 0.03362 44 O 0.00002 0.00106 1.50579 45 O -0.00007 0.00211 1.52183 46 O -0.00005 -0.00185 1.52074 47 Ru -0.00003 -0.00218 1.66077 48 Ru 0.00027 -0.01555 -2.46071 49 Ru 0.00016 -0.00134 0.08662 50 Ru -0.00042 -0.03128 -0.28396 51 Ru -0.00324 -0.00450 0.00864 52 Ru -0.00195 0.06420 0.01133 53 Ru -0.00294 0.02911 0.11027 54 Ru 0.00725 -0.10182 -0.02086 55 Ru -0.00001 -0.00339 1.64703 56 Ru 0.00029 0.00202 -2.45191 57 Ru 0.00103 0.00155 0.20996 58 Ru -0.00040 -0.03721 -0.30074 59 Ru 0.00096 -0.00420 -0.02740 60 Ru 0.00060 -0.00143 -0.09682 61 Ru -0.00393 0.01922 -0.15621 62 Ru 0.00003 0.00504 1.64672 63 Ru 0.00023 0.01178 -2.46169 64 Ru 0.00111 -0.01421 0.22195 65 Ru -0.00046 0.08141 -0.32040 66 Ru 0.00270 -0.00794 -0.00489 67 Ru -0.00146 -0.04834 0.00257 68 Ru 0.00252 0.07602 -0.02326 69 O -0.00100 -0.31020 0.18997 70 O 0.00440 0.33273 0.17698 71 Ni -0.00117 -0.01311 -0.20751 72 Ni 0.00039 -0.05504 -0.16122 73 O 0.00206 -0.06476 0.00685 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O NiO Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198318 -0.000272 20.139051 ( 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 0.003613 0.010423 23.418223 ( 0.0000, 0.0000, 0.0000) 9 O 3.197293 -0.002051 22.669251 ( 0.0000, 0.0000, 0.0000) 10 O 1.245253 1.542594 21.408456 ( 0.0000, 0.0000, 0.0000) 11 O 5.150812 1.542357 21.409740 ( 0.0000, 0.0000, 0.0000) 12 O -0.003149 -0.035807 25.824149 ( 0.0000, 0.0000, 0.0000) 13 O 4.409920 1.520735 24.765003 ( 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 3.198248 3.118821 20.165853 ( 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 0.000872 3.005642 23.388092 ( 0.0000, 0.0000, 0.0000) 23 O 3.195683 3.077067 22.614338 ( 0.0000, 0.0000, 0.0000) 24 O 1.230731 4.654722 21.435258 ( 0.0000, 0.0000, 0.0000) 25 O 5.165224 4.655212 21.436266 ( 0.0000, 0.0000, 0.0000) 26 O -0.003570 3.144693 25.816880 ( 0.0000, 0.0000, 0.0000) 27 O 4.507264 4.671273 24.378090 ( 0.0000, 0.0000, 0.0000) 28 O 1.891963 4.670958 24.387753 ( 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 3.198344 6.200853 20.165551 ( 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 0.001648 6.284568 23.359320 ( 0.0000, 0.0000, 0.0000) 38 O 3.196420 6.242214 22.605985 ( 0.0000, 0.0000, 0.0000) 39 O 1.244266 7.782745 21.406894 ( 0.0000, 0.0000, 0.0000) 40 O 5.152479 7.782502 21.408475 ( 0.0000, 0.0000, 0.0000) 41 O -0.004352 6.158411 25.972440 ( 0.0000, 0.0000, 0.0000) 42 O 4.422050 7.756644 24.734194 ( 0.0000, 0.0000, 0.0000) 43 O 1.972145 7.756865 24.735205 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000944 -0.000012 21.450014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198013 1.557207 21.410356 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196826 -0.013729 24.550529 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000758 1.547117 24.761938 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000225 3.094992 21.446499 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197800 4.658779 21.459213 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000587 4.703632 24.703917 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000467 6.224625 21.424900 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198266 7.765434 21.409158 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000297 7.685402 24.779541 ( 0.0000, 0.0000, 0.0000) 69 O 3.209948 5.301551 26.510410 ( 0.0000, 0.0000, 0.0000) 70 O 3.207990 4.020168 26.507995 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199155 6.132764 24.594041 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198707 3.187972 24.603569 ( 0.0000, 0.0000, 2.8000) 73 O 1.983640 1.520467 24.768182 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:27:57 -3.26 +inf -522.105933 3 1 +3.0863 iter: 2 09:28:58 -2.26 -2.47 -543.815113 3 1 +1.7924 iter: 3 09:30:00 -2.28 -1.45 -521.670926 3 1 +2.9325 iter: 4 09:31:01 -2.93 -2.70 -521.873778 3 1 +3.2789 iter: 5 09:32:03 -3.29 -3.11 -521.896883 3 1 +3.3534 iter: 6 09:33:04 -3.73 -3.13 -521.904714 2 1 +3.3473 iter: 7 09:34:06 -4.25 -3.07 -521.883364 3 1 +3.4535 iter: 8 09:35:07 -4.53 -3.58 -521.882137 3 1 +3.5374 iter: 9 09:36:08 -5.07 -3.25 -521.882004 2 1 +3.5129 iter: 10 09:37:10 -5.38 -3.65 -521.881970 2 1 +3.5094 iter: 11 09:38:11 -5.52 -3.72 -521.882002 2 1 +3.4910 iter: 12 09:39:12 -5.60 -3.89 -521.882271 2 1 +3.4870 iter: 13 09:40:14 -5.48 -4.09 -521.884791 2 1 +3.4568 iter: 14 09:41:15 -5.58 -3.58 -521.880859 2 1 +3.5102 iter: 15 09:42:16 -5.54 -3.59 -521.883280 2 1 +3.4747 iter: 16 09:43:16 -5.92 -3.83 -521.882808 2 1 +3.4722 iter: 17 09:44:18 -6.28 -4.02 -521.882373 2 1 +3.4768 iter: 18 09:45:19 -6.74 -4.36 -521.882295 2 1 +3.4814 iter: 19 09:46:21 -7.16 -4.61 -521.882462 2 1 +3.4802 iter: 20 09:47:22 -7.35 -4.64 -521.882601 2 1 +3.4783 iter: 21 09:48:24 -7.34 -4.77 -521.882747 2 1 +3.4773 iter: 22 09:49:25 -7.32 -4.83 -521.882944 2 1 +3.4746 iter: 23 09:50:26 -7.29 -4.91 -521.883302 2 1 +3.4688 iter: 24 09:51:27 -7.58 -4.68 -521.883189 2 1 +3.4689 Converged after 24 iterations. Dipole moment: (-59.981428, -41.407206, -0.184675) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.474837) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000945) 1 O ( 0.000000, 0.000000, 0.025615) 2 O ( 0.000000, 0.000000, -0.008751) 3 O ( 0.000000, 0.000000, -0.008752) 4 O ( 0.000000, 0.000000, -0.005375) 5 O ( 0.000000, 0.000000, 0.001981) 6 O ( 0.000000, 0.000000, -0.000854) 7 O ( 0.000000, 0.000000, -0.000844) 8 O ( 0.000000, 0.000000, -0.000856) 9 O ( 0.000000, 0.000000, -0.013283) 10 O ( 0.000000, 0.000000, 0.000056) 11 O ( 0.000000, 0.000000, 0.000039) 12 O ( 0.000000, 0.000000, 0.028722) 13 O ( 0.000000, 0.000000, 0.005302) 14 O ( 0.000000, 0.000000, -0.002074) 15 O ( 0.000000, 0.000000, 0.023794) 16 O ( 0.000000, 0.000000, -0.008695) 17 O ( 0.000000, 0.000000, -0.008696) 18 O ( 0.000000, 0.000000, -0.003787) 19 O ( 0.000000, 0.000000, 0.001073) 20 O ( 0.000000, 0.000000, -0.001280) 21 O ( 0.000000, 0.000000, -0.001287) 22 O ( 0.000000, 0.000000, 0.003910) 23 O ( 0.000000, 0.000000, 0.002331) 24 O ( 0.000000, 0.000000, -0.000840) 25 O ( 0.000000, 0.000000, -0.000875) 26 O ( 0.000000, 0.000000, 0.006926) 27 O ( 0.000000, 0.000000, 0.017077) 28 O ( 0.000000, 0.000000, 0.017370) 29 O ( 0.000000, 0.000000, -0.001985) 30 O ( 0.000000, 0.000000, 0.023831) 31 O ( 0.000000, 0.000000, -0.008627) 32 O ( 0.000000, 0.000000, -0.008627) 33 O ( 0.000000, 0.000000, -0.004256) 34 O ( 0.000000, 0.000000, 0.001641) 35 O ( 0.000000, 0.000000, -0.000788) 36 O ( 0.000000, 0.000000, -0.000773) 37 O ( 0.000000, 0.000000, -0.006153) 38 O ( 0.000000, 0.000000, -0.000439) 39 O ( 0.000000, 0.000000, -0.000105) 40 O ( 0.000000, 0.000000, -0.000109) 41 O ( 0.000000, 0.000000, -0.005531) 42 O ( 0.000000, 0.000000, -0.006230) 43 O ( 0.000000, 0.000000, -0.006292) 44 O ( 0.000000, 0.000000, 0.140583) 45 O ( 0.000000, 0.000000, 0.138016) 46 O ( 0.000000, 0.000000, 0.138275) 47 Ru ( 0.000000, 0.000000, -0.129079) 48 Ru ( 0.000000, 0.000000, 0.576492) 49 Ru ( 0.000000, 0.000000, -0.085080) 50 Ru ( 0.000000, 0.000000, 0.032796) 51 Ru ( 0.000000, 0.000000, -0.035399) 52 Ru ( 0.000000, 0.000000, 0.036558) 53 Ru ( 0.000000, 0.000000, -0.455984) 54 Ru ( 0.000000, 0.000000, 0.201811) 55 Ru ( 0.000000, 0.000000, -0.139391) 56 Ru ( 0.000000, 0.000000, 0.542868) 57 Ru ( 0.000000, 0.000000, -0.060188) 58 Ru ( 0.000000, 0.000000, 0.031562) 59 Ru ( 0.000000, 0.000000, -0.025181) 60 Ru ( 0.000000, 0.000000, -0.177747) 61 Ru ( 0.000000, 0.000000, -0.266591) 62 Ru ( 0.000000, 0.000000, -0.133106) 63 Ru ( 0.000000, 0.000000, 0.576446) 64 Ru ( 0.000000, 0.000000, -0.059078) 65 Ru ( 0.000000, 0.000000, 0.023881) 66 Ru ( 0.000000, 0.000000, 0.008210) 67 Ru ( 0.000000, 0.000000, 0.033918) 68 Ru ( 0.000000, 0.000000, -0.007833) 69 O ( 0.000000, 0.000000, 0.321051) 70 O ( 0.000000, 0.000000, 0.323597) 71 Ni ( 0.000000, 0.000000, 0.621940) 72 Ni ( 0.000000, 0.000000, 0.823926) 73 O ( 0.000000, 0.000000, 0.005294) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +397.418954 Potential: -553.228144 External: +0.000000 XC: -389.335397 Entropy (-ST): -1.613880 Local: +24.068338 -------------------------- Free energy: -522.690129 Extrapolated: -521.883189 Dipole-layer corrected work functions: 5.646459, 6.206747 eV Spin contamination: 2.039706 electrons Fermi level: -5.92660 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05126 0.25890 -5.96667 0.19961 0 341 -5.98540 0.21430 -5.86729 0.11864 0 342 -5.97071 0.20284 -5.86200 0.11463 0 343 -5.95734 0.19209 -5.79879 0.07262 1 340 -6.08373 0.27599 -5.86771 0.11896 1 341 -6.07246 0.27044 -5.85152 0.10688 1 342 -6.03377 0.24831 -5.79529 0.07066 1 343 -5.94648 0.18318 -5.76982 0.05751 No gap Forces in eV/Ang: 0 O 0.00009 -0.00261 -0.31797 1 O -0.00018 0.00235 0.36160 2 O -0.47367 0.00030 -0.66711 3 O 0.47358 0.00032 -0.66721 4 O 0.00054 -0.00330 -0.01675 5 O -0.00088 -0.00017 0.51432 6 O -0.02232 0.00427 -0.05964 7 O 0.02279 0.00411 -0.05855 8 O -0.01108 -0.01754 0.00784 9 O -0.00088 -0.00679 -0.03624 10 O 0.00083 -0.00195 0.00615 11 O -0.00118 0.00104 0.00729 12 O -0.00249 0.01061 -0.01629 13 O 0.01061 -0.05668 0.01554 14 O 0.00010 -0.00070 -0.32744 15 O -0.00028 0.01726 0.40934 16 O -0.46639 0.00029 -0.66590 17 O 0.46636 0.00026 -0.66593 18 O -0.00096 -0.01373 -0.01763 19 O -0.00076 -0.00440 0.53517 20 O -0.03385 -0.00237 -0.04988 21 O 0.03426 -0.00230 -0.04855 22 O -0.00182 -0.01714 -0.01265 23 O 0.00118 -0.01709 -0.02750 24 O 0.00449 -0.00246 -0.00815 25 O -0.00906 -0.00744 -0.01435 26 O 0.00058 0.01573 -0.01128 27 O 0.16358 0.02566 0.15569 28 O -0.16104 0.03281 0.12439 29 O 0.00006 -0.00421 -0.33726 30 O -0.00031 -0.01609 0.40693 31 O -0.47313 -0.00015 -0.66843 32 O 0.47309 -0.00016 -0.66853 33 O -0.00251 0.00995 -0.01574 34 O -0.00009 -0.03352 0.47770 35 O -0.02603 -0.00765 -0.05529 36 O 0.02649 -0.00751 -0.05437 37 O 0.00161 0.02502 -0.00194 38 O 0.00113 0.01882 0.00601 39 O -0.00088 -0.00343 0.00402 40 O -0.00228 -0.00212 0.00164 41 O -0.00573 -0.01290 0.00596 42 O 0.00732 0.04714 0.02060 43 O -0.00578 0.04604 0.03081 44 O 0.00002 0.00094 1.50224 45 O -0.00007 0.00016 1.52076 46 O -0.00005 0.00027 1.51948 47 Ru -0.00003 -0.00233 1.65757 48 Ru 0.00027 -0.01477 -2.46153 49 Ru 0.00023 -0.00168 0.08910 50 Ru -0.00041 -0.03186 -0.28337 51 Ru -0.00303 -0.00458 0.00118 52 Ru -0.00121 0.01849 -0.00023 53 Ru -0.00017 0.01060 0.06835 54 Ru 0.00515 -0.03654 -0.01473 55 Ru -0.00001 -0.00365 1.64390 56 Ru 0.00027 0.00202 -2.44794 57 Ru 0.00102 -0.00000 0.20537 58 Ru -0.00043 -0.03637 -0.30059 59 Ru 0.00014 -0.00294 -0.02048 60 Ru -0.00010 0.00142 -0.07370 61 Ru -0.00158 0.01399 -0.09574 62 Ru 0.00003 0.00545 1.64366 63 Ru 0.00022 0.01103 -2.46261 64 Ru 0.00100 -0.01285 0.21818 65 Ru -0.00046 0.08163 -0.31928 66 Ru 0.00095 -0.00422 -0.00599 67 Ru -0.00107 -0.01435 -0.00155 68 Ru 0.00125 0.02592 -0.01385 69 O 0.00528 0.02010 0.19631 70 O 0.01045 -0.01172 0.18906 71 Ni -0.00082 0.00669 -0.18937 72 Ni 0.00051 -0.04935 -0.15569 73 O -0.00320 -0.05330 0.00886 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198341 -0.000416 20.138300 ( 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 0.003165 0.009742 23.418523 ( 0.0000, 0.0000, 0.0000) 9 O 3.197259 -0.002367 22.667557 ( 0.0000, 0.0000, 0.0000) 10 O 1.245288 1.542505 21.408717 ( 0.0000, 0.0000, 0.0000) 11 O 5.150769 1.542395 21.410052 ( 0.0000, 0.0000, 0.0000) 12 O -0.003255 -0.035344 25.823400 ( 0.0000, 0.0000, 0.0000) 13 O 4.410304 1.518352 24.765619 ( 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 3.198211 3.118212 20.165159 ( 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 0.000793 3.005037 23.387654 ( 0.0000, 0.0000, 0.0000) 23 O 3.195722 3.076120 22.613258 ( 0.0000, 0.0000, 0.0000) 24 O 1.230911 4.654622 21.434951 ( 0.0000, 0.0000, 0.0000) 25 O 5.164836 4.654905 21.435699 ( 0.0000, 0.0000, 0.0000) 26 O -0.003557 3.145488 25.816597 ( 0.0000, 0.0000, 0.0000) 27 O 4.514673 4.672401 24.384525 ( 0.0000, 0.0000, 0.0000) 28 O 1.884689 4.672314 24.392904 ( 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 3.198241 6.201286 20.164935 ( 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 0.001715 6.285462 23.359388 ( 0.0000, 0.0000, 0.0000) 38 O 3.196462 6.243189 22.606388 ( 0.0000, 0.0000, 0.0000) 39 O 1.244233 7.782626 21.407066 ( 0.0000, 0.0000, 0.0000) 40 O 5.152385 7.782440 21.408553 ( 0.0000, 0.0000, 0.0000) 41 O -0.004590 6.157777 25.972894 ( 0.0000, 0.0000, 0.0000) 42 O 4.422273 7.758585 24.735027 ( 0.0000, 0.0000, 0.0000) 43 O 1.971994 7.758763 24.736463 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000821 -0.000194 21.450141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197957 1.558437 21.410471 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196789 -0.013106 24.553706 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000531 1.544956 24.761285 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000240 3.094861 21.445608 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197804 4.658805 21.456026 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000498 4.704246 24.699448 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000524 6.224417 21.424673 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198219 7.764495 21.409140 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000233 7.686976 24.778888 ( 0.0000, 0.0000, 0.0000) 69 O 3.210091 5.298789 26.518167 ( 0.0000, 0.0000, 0.0000) 70 O 3.208342 4.023417 26.515401 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199119 6.132817 24.586296 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198726 3.185943 24.597304 ( 0.0000, 0.0000, 2.8000) 73 O 1.983569 1.518219 24.768513 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:53:51 -2.82 +inf -521.962767 3 1 +3.3053 iter: 2 09:54:52 -2.74 -2.75 -526.926654 3 1 +3.6725 iter: 3 09:55:54 -2.80 -1.73 -521.887699 3 1 +3.3128 iter: 4 09:56:55 -3.36 -2.78 -521.908984 3 1 +3.3289 iter: 5 09:57:56 -3.92 -3.07 -521.896243 3 1 +3.4121 iter: 6 09:58:57 -4.38 -3.40 -521.895000 2 1 +3.4480 iter: 7 09:59:58 -4.78 -3.57 -521.892617 3 1 +3.4764 iter: 8 10:00:59 -5.15 -3.73 -521.893616 2 1 +3.4713 iter: 9 10:02:01 -5.48 -3.71 -521.892292 2 1 +3.5043 iter: 10 10:03:02 -5.37 -3.59 -521.895531 2 1 +3.4596 iter: 11 10:04:04 -5.42 -3.62 -521.892027 3 1 +3.4815 iter: 12 10:05:05 -5.42 -3.81 -521.893533 2 1 +3.4704 iter: 13 10:06:06 -5.91 -3.94 -521.893169 2 1 +3.4721 iter: 14 10:07:07 -6.28 -4.14 -521.893214 2 1 +3.4728 iter: 15 10:08:08 -6.28 -4.18 -521.892486 2 1 +3.4947 iter: 16 10:09:09 -6.48 -3.85 -521.893252 2 1 +3.4813 iter: 17 10:10:11 -7.14 -4.48 -521.893052 2 1 +3.4807 iter: 18 10:11:12 -7.38 -4.53 -521.893358 2 1 +3.4776 iter: 19 10:12:13 -7.06 -4.47 -521.893087 2 1 +3.4831 iter: 20 10:13:15 -6.86 -4.39 -521.893352 2 1 +3.4823 iter: 21 10:14:16 -6.97 -4.51 -521.893704 2 1 +3.4757 iter: 22 10:15:17 -7.40 -4.69 -521.893589 2 1 +3.4769 iter: 23 10:16:19 -7.71 -4.89 -521.893738 2 1 +3.4751 Converged after 23 iterations. Dipole moment: (-59.941689, -41.387140, -0.184732) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.474406) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001577) 1 O ( 0.000000, 0.000000, 0.025681) 2 O ( 0.000000, 0.000000, -0.010310) 3 O ( 0.000000, 0.000000, -0.010311) 4 O ( 0.000000, 0.000000, -0.005536) 5 O ( 0.000000, 0.000000, 0.002454) 6 O ( 0.000000, 0.000000, -0.000973) 7 O ( 0.000000, 0.000000, -0.000964) 8 O ( 0.000000, 0.000000, -0.000453) 9 O ( 0.000000, 0.000000, -0.013364) 10 O ( 0.000000, 0.000000, -0.000086) 11 O ( 0.000000, 0.000000, -0.000098) 12 O ( 0.000000, 0.000000, 0.029327) 13 O ( 0.000000, 0.000000, 0.004857) 14 O ( 0.000000, 0.000000, -0.002639) 15 O ( 0.000000, 0.000000, 0.023712) 16 O ( 0.000000, 0.000000, -0.010162) 17 O ( 0.000000, 0.000000, -0.010161) 18 O ( 0.000000, 0.000000, -0.003617) 19 O ( 0.000000, 0.000000, 0.001542) 20 O ( 0.000000, 0.000000, -0.001435) 21 O ( 0.000000, 0.000000, -0.001441) 22 O ( 0.000000, 0.000000, 0.003707) 23 O ( 0.000000, 0.000000, 0.004578) 24 O ( 0.000000, 0.000000, -0.000953) 25 O ( 0.000000, 0.000000, -0.000996) 26 O ( 0.000000, 0.000000, 0.008408) 27 O ( 0.000000, 0.000000, 0.019324) 28 O ( 0.000000, 0.000000, 0.019650) 29 O ( 0.000000, 0.000000, -0.002586) 30 O ( 0.000000, 0.000000, 0.023752) 31 O ( 0.000000, 0.000000, -0.010187) 32 O ( 0.000000, 0.000000, -0.010186) 33 O ( 0.000000, 0.000000, -0.004113) 34 O ( 0.000000, 0.000000, 0.002068) 35 O ( 0.000000, 0.000000, -0.000907) 36 O ( 0.000000, 0.000000, -0.000893) 37 O ( 0.000000, 0.000000, -0.006276) 38 O ( 0.000000, 0.000000, 0.001426) 39 O ( 0.000000, 0.000000, -0.000232) 40 O ( 0.000000, 0.000000, -0.000232) 41 O ( 0.000000, 0.000000, -0.005626) 42 O ( 0.000000, 0.000000, -0.006812) 43 O ( 0.000000, 0.000000, -0.006829) 44 O ( 0.000000, 0.000000, 0.142292) 45 O ( 0.000000, 0.000000, 0.139269) 46 O ( 0.000000, 0.000000, 0.139568) 47 Ru ( 0.000000, 0.000000, -0.153579) 48 Ru ( 0.000000, 0.000000, 0.587365) 49 Ru ( 0.000000, 0.000000, -0.090951) 50 Ru ( 0.000000, 0.000000, 0.037353) 51 Ru ( 0.000000, 0.000000, -0.040655) 52 Ru ( 0.000000, 0.000000, 0.042198) 53 Ru ( 0.000000, 0.000000, -0.480128) 54 Ru ( 0.000000, 0.000000, 0.210299) 55 Ru ( 0.000000, 0.000000, -0.160734) 56 Ru ( 0.000000, 0.000000, 0.548603) 57 Ru ( 0.000000, 0.000000, -0.064573) 58 Ru ( 0.000000, 0.000000, 0.035865) 59 Ru ( 0.000000, 0.000000, -0.028928) 60 Ru ( 0.000000, 0.000000, -0.173396) 61 Ru ( 0.000000, 0.000000, -0.260135) 62 Ru ( 0.000000, 0.000000, -0.154402) 63 Ru ( 0.000000, 0.000000, 0.587556) 64 Ru ( 0.000000, 0.000000, -0.063559) 65 Ru ( 0.000000, 0.000000, 0.027855) 66 Ru ( 0.000000, 0.000000, 0.005786) 67 Ru ( 0.000000, 0.000000, 0.039456) 68 Ru ( 0.000000, 0.000000, -0.007025) 69 O ( 0.000000, 0.000000, 0.323452) 70 O ( 0.000000, 0.000000, 0.326154) 71 Ni ( 0.000000, 0.000000, 0.635622) 72 Ni ( 0.000000, 0.000000, 0.842578) 73 O ( 0.000000, 0.000000, 0.004871) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +398.589855 Potential: -554.165880 External: +0.000000 XC: -389.571115 Entropy (-ST): -1.608926 Local: +24.057865 -------------------------- Free energy: -522.698201 Extrapolated: -521.893738 Dipole-layer corrected work functions: 5.645917, 6.206378 eV Spin contamination: 2.154371 electrons Fermi level: -5.92615 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05228 0.25975 -5.96713 0.20035 0 341 -5.98610 0.21519 -5.87116 0.12196 0 342 -5.97126 0.20364 -5.85994 0.11343 0 343 -5.95876 0.19360 -5.79798 0.07242 1 340 -6.08517 0.27688 -5.86763 0.11925 1 341 -6.07408 0.27149 -5.84926 0.10557 1 342 -6.03326 0.24827 -5.79405 0.07022 1 343 -5.94080 0.17886 -5.76321 0.05464 No gap Forces in eV/Ang: 0 O 0.00009 -0.00295 -0.31677 1 O -0.00022 0.00247 0.35955 2 O -0.47347 0.00016 -0.66646 3 O 0.47337 0.00018 -0.66656 4 O 0.00019 -0.00123 0.00133 5 O -0.00093 -0.00037 0.51574 6 O -0.02170 0.00404 -0.06019 7 O 0.02218 0.00383 -0.05913 8 O -0.00946 -0.01843 0.00204 9 O -0.00077 0.00096 0.01545 10 O -0.00070 -0.00133 0.00454 11 O -0.00092 -0.00002 0.00430 12 O -0.00127 0.00031 -0.00014 13 O 0.01631 -0.02827 0.01012 14 O 0.00008 -0.00158 -0.32713 15 O -0.00026 0.01749 0.40669 16 O -0.46547 0.00032 -0.66539 17 O 0.46544 0.00030 -0.66541 18 O -0.00112 -0.00705 -0.01605 19 O -0.00048 -0.00568 0.53051 20 O -0.03430 -0.00224 -0.04891 21 O 0.03465 -0.00220 -0.04772 22 O -0.00012 -0.02610 -0.02248 23 O 0.00258 0.02690 -0.02863 24 O 0.00501 -0.00131 -0.00793 25 O -0.00486 -0.00393 -0.01105 26 O 0.00252 -0.01360 -0.03580 27 O 0.02023 0.01965 0.10960 28 O -0.04265 0.02973 0.12136 29 O 0.00005 -0.00361 -0.33662 30 O -0.00023 -0.01647 0.40414 31 O -0.47313 -0.00004 -0.66781 32 O 0.47308 -0.00005 -0.66790 33 O -0.00178 0.00737 -0.01439 34 O 0.00002 -0.03491 0.47617 35 O -0.02534 -0.00772 -0.05609 36 O 0.02580 -0.00753 -0.05521 37 O 0.00053 0.04156 -0.02843 38 O 0.00175 -0.01839 -0.02741 39 O -0.00090 -0.00529 0.00305 40 O -0.00207 -0.00512 0.00073 41 O -0.00375 0.00977 -0.02865 42 O 0.01680 0.03426 0.01234 43 O -0.01658 0.03319 0.01779 44 O 0.00003 0.00084 1.50348 45 O -0.00006 -0.00036 1.52346 46 O -0.00005 0.00100 1.52200 47 Ru -0.00003 -0.00250 1.65677 48 Ru 0.00028 -0.01512 -2.46191 49 Ru 0.00038 -0.00238 0.08997 50 Ru -0.00035 -0.03278 -0.28425 51 Ru -0.00242 -0.00408 -0.00471 52 Ru -0.00003 -0.04895 -0.01992 53 Ru 0.00451 -0.02434 -0.00548 54 Ru 0.00085 0.05532 0.00191 55 Ru -0.00000 -0.00349 1.64368 56 Ru 0.00023 0.00213 -2.44646 57 Ru 0.00097 -0.00238 0.19532 58 Ru -0.00046 -0.03461 -0.30249 59 Ru -0.00117 -0.00245 -0.00619 60 Ru -0.00138 0.00445 -0.03532 61 Ru 0.00302 0.00215 0.02077 62 Ru 0.00003 0.00547 1.64344 63 Ru 0.00021 0.01131 -2.46295 64 Ru 0.00074 -0.01079 0.20946 65 Ru -0.00044 0.08185 -0.31913 66 Ru -0.00205 0.00259 -0.00754 67 Ru -0.00066 0.03667 -0.00909 68 Ru -0.00111 -0.04077 0.01128 69 O -0.00256 0.22192 0.16765 70 O 0.00956 -0.21404 0.18174 71 Ni 0.00027 0.02878 -0.10587 72 Ni 0.00098 -0.01957 -0.09965 73 O -0.01232 -0.02670 0.00752 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198363 -0.000561 20.137717 ( 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 0.002602 0.008812 23.418781 ( 0.0000, 0.0000, 0.0000) 9 O 3.197216 -0.002612 22.666494 ( 0.0000, 0.0000, 0.0000) 10 O 1.245298 1.542397 21.409031 ( 0.0000, 0.0000, 0.0000) 11 O 5.150719 1.542417 21.410404 ( 0.0000, 0.0000, 0.0000) 12 O -0.003369 -0.034965 25.822767 ( 0.0000, 0.0000, 0.0000) 13 O 4.410950 1.515822 24.766311 ( 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 3.198157 3.117545 20.164269 ( 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 0.000726 3.004024 23.386841 ( 0.0000, 0.0000, 0.0000) 23 O 3.195805 3.075866 22.611785 ( 0.0000, 0.0000, 0.0000) 24 O 1.231165 4.654516 21.434549 ( 0.0000, 0.0000, 0.0000) 25 O 5.164414 4.654576 21.435020 ( 0.0000, 0.0000, 0.0000) 26 O -0.003494 3.145875 25.815656 ( 0.0000, 0.0000, 0.0000) 27 O 4.521309 4.673792 24.392084 ( 0.0000, 0.0000, 0.0000) 28 O 1.877630 4.674068 24.399786 ( 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 3.198121 6.201812 20.164145 ( 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 0.001779 6.287044 23.358865 ( 0.0000, 0.0000, 0.0000) 38 O 3.196533 6.243639 22.606148 ( 0.0000, 0.0000, 0.0000) 39 O 1.244188 7.782426 21.407277 ( 0.0000, 0.0000, 0.0000) 40 O 5.152264 7.782290 21.408638 ( 0.0000, 0.0000, 0.0000) 41 O -0.004864 6.157455 25.972705 ( 0.0000, 0.0000, 0.0000) 42 O 4.422788 7.760889 24.735945 ( 0.0000, 0.0000, 0.0000) 43 O 1.971545 7.761010 24.737840 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000670 -0.000425 21.450187 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197909 1.558550 21.410173 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196848 -0.013081 24.556265 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000325 1.544144 24.760801 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000229 3.094694 21.444745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197779 4.658907 21.452631 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000487 4.704793 24.696155 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000531 6.224295 21.424333 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198165 7.764400 21.408943 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000202 7.687580 24.778603 ( 0.0000, 0.0000, 0.0000) 69 O 3.210075 5.299193 26.527859 ( 0.0000, 0.0000, 0.0000) 70 O 3.208776 4.023689 26.525130 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199096 6.133379 24.577904 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198762 3.183937 24.590255 ( 0.0000, 0.0000, 2.8000) 73 O 1.983264 1.515825 24.768920 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:18:37 -2.83 +inf -521.907639 3 1 +3.5498 iter: 2 10:19:36 -3.65 -3.28 -521.998807 3 1 +3.2234 iter: 3 10:20:35 -4.07 -2.63 -521.898594 2 1 +3.4625 iter: 4 10:21:34 -4.55 -3.37 -521.904929 3 1 +3.4712 iter: 5 10:22:33 -4.80 -3.43 -521.900154 3 1 +3.5350 iter: 6 10:23:32 -4.99 -3.41 -521.903897 3 1 +3.4800 iter: 7 10:24:31 -5.54 -3.53 -521.901703 2 1 +3.4894 iter: 8 10:25:29 -5.32 -3.78 -521.900548 2 1 +3.5434 iter: 9 10:26:29 -5.56 -3.48 -521.902428 2 1 +3.4945 iter: 10 10:27:28 -5.52 -3.67 -521.900606 2 1 +3.5123 iter: 11 10:28:27 -5.61 -3.94 -521.900660 2 1 +3.5155 iter: 12 10:29:26 -5.93 -4.03 -521.901289 2 1 +3.5087 iter: 13 10:30:25 -6.58 -4.46 -521.901194 2 1 +3.5065 iter: 14 10:31:23 -6.96 -4.51 -521.901296 2 1 +3.5052 iter: 15 10:32:22 -6.77 -4.61 -521.901173 2 1 +3.5108 iter: 16 10:33:22 -6.81 -4.30 -521.901813 2 1 +3.5011 iter: 17 10:34:24 -7.10 -4.38 -521.901568 2 1 +3.5021 iter: 18 10:35:24 -7.44 -4.88 -521.901622 2 1 +3.5025 Converged after 18 iterations. Dipole moment: (-59.893908, -41.305327, -0.188138) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.498689) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001943) 1 O ( 0.000000, 0.000000, 0.025735) 2 O ( 0.000000, 0.000000, -0.011209) 3 O ( 0.000000, 0.000000, -0.011210) 4 O ( 0.000000, 0.000000, -0.005858) 5 O ( 0.000000, 0.000000, 0.002687) 6 O ( 0.000000, 0.000000, -0.001037) 7 O ( 0.000000, 0.000000, -0.001029) 8 O ( 0.000000, 0.000000, 0.000143) 9 O ( 0.000000, 0.000000, -0.013463) 10 O ( 0.000000, 0.000000, -0.000187) 11 O ( 0.000000, 0.000000, -0.000195) 12 O ( 0.000000, 0.000000, 0.029561) 13 O ( 0.000000, 0.000000, 0.004617) 14 O ( 0.000000, 0.000000, -0.002923) 15 O ( 0.000000, 0.000000, 0.023686) 16 O ( 0.000000, 0.000000, -0.010986) 17 O ( 0.000000, 0.000000, -0.010986) 18 O ( 0.000000, 0.000000, -0.003575) 19 O ( 0.000000, 0.000000, 0.001793) 20 O ( 0.000000, 0.000000, -0.001542) 21 O ( 0.000000, 0.000000, -0.001547) 22 O ( 0.000000, 0.000000, 0.003580) 23 O ( 0.000000, 0.000000, 0.006579) 24 O ( 0.000000, 0.000000, -0.001039) 25 O ( 0.000000, 0.000000, -0.001088) 26 O ( 0.000000, 0.000000, 0.010075) 27 O ( 0.000000, 0.000000, 0.021811) 28 O ( 0.000000, 0.000000, 0.022148) 29 O ( 0.000000, 0.000000, -0.002902) 30 O ( 0.000000, 0.000000, 0.023725) 31 O ( 0.000000, 0.000000, -0.011091) 32 O ( 0.000000, 0.000000, -0.011090) 33 O ( 0.000000, 0.000000, -0.004101) 34 O ( 0.000000, 0.000000, 0.002295) 35 O ( 0.000000, 0.000000, -0.000973) 36 O ( 0.000000, 0.000000, -0.000960) 37 O ( 0.000000, 0.000000, -0.006382) 38 O ( 0.000000, 0.000000, 0.003093) 39 O ( 0.000000, 0.000000, -0.000305) 40 O ( 0.000000, 0.000000, -0.000303) 41 O ( 0.000000, 0.000000, -0.006014) 42 O ( 0.000000, 0.000000, -0.007322) 43 O ( 0.000000, 0.000000, -0.007316) 44 O ( 0.000000, 0.000000, 0.143586) 45 O ( 0.000000, 0.000000, 0.140385) 46 O ( 0.000000, 0.000000, 0.140714) 47 Ru ( 0.000000, 0.000000, -0.167662) 48 Ru ( 0.000000, 0.000000, 0.594003) 49 Ru ( 0.000000, 0.000000, -0.094445) 50 Ru ( 0.000000, 0.000000, 0.039968) 51 Ru ( 0.000000, 0.000000, -0.043123) 52 Ru ( 0.000000, 0.000000, 0.044742) 53 Ru ( 0.000000, 0.000000, -0.500959) 54 Ru ( 0.000000, 0.000000, 0.217553) 55 Ru ( 0.000000, 0.000000, -0.172477) 56 Ru ( 0.000000, 0.000000, 0.553525) 57 Ru ( 0.000000, 0.000000, -0.067282) 58 Ru ( 0.000000, 0.000000, 0.038479) 59 Ru ( 0.000000, 0.000000, -0.031958) 60 Ru ( 0.000000, 0.000000, -0.169872) 61 Ru ( 0.000000, 0.000000, -0.253028) 62 Ru ( 0.000000, 0.000000, -0.166222) 63 Ru ( 0.000000, 0.000000, 0.594343) 64 Ru ( 0.000000, 0.000000, -0.066441) 65 Ru ( 0.000000, 0.000000, 0.029987) 66 Ru ( 0.000000, 0.000000, 0.003956) 67 Ru ( 0.000000, 0.000000, 0.041759) 68 Ru ( 0.000000, 0.000000, -0.010303) 69 O ( 0.000000, 0.000000, 0.325485) 70 O ( 0.000000, 0.000000, 0.328272) 71 Ni ( 0.000000, 0.000000, 0.657395) 72 Ni ( 0.000000, 0.000000, 0.864765) 73 O ( 0.000000, 0.000000, 0.004614) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.471474 Potential: -554.904768 External: +0.000000 XC: -389.713124 Entropy (-ST): -1.604724 Local: +24.047158 -------------------------- Free energy: -522.703984 Extrapolated: -521.901622 Dipole-layer corrected work functions: 5.645708, 6.216502 eV Spin contamination: 2.230348 electrons Fermi level: -5.93110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05899 0.26075 -5.97201 0.20029 0 341 -5.99249 0.21627 -5.87860 0.12389 0 342 -5.97740 0.20457 -5.86413 0.11285 0 343 -5.96509 0.19472 -5.80256 0.07221 1 340 -6.09329 0.27835 -5.87250 0.11918 1 341 -6.07999 0.27197 -5.85232 0.10421 1 342 -6.03879 0.24863 -5.79834 0.06985 1 343 -5.94275 0.17636 -5.76239 0.05205 No gap Forces in eV/Ang: 0 O 0.00009 -0.00311 -0.31613 1 O -0.00026 0.00270 0.35869 2 O -0.47358 0.00001 -0.66643 3 O 0.47347 0.00003 -0.66653 4 O -0.00026 -0.00020 0.01271 5 O -0.00097 -0.00062 0.51644 6 O -0.02089 0.00368 -0.06108 7 O 0.02135 0.00340 -0.06007 8 O -0.00747 -0.01442 -0.00755 9 O -0.00049 0.00478 0.05675 10 O -0.00251 -0.00310 0.00041 11 O -0.00028 -0.00348 -0.00120 12 O -0.00032 -0.00726 0.00981 13 O 0.01596 0.00273 0.00108 14 O 0.00006 -0.00231 -0.32748 15 O -0.00024 0.01767 0.40390 16 O -0.46538 0.00025 -0.66551 17 O 0.46536 0.00023 -0.66552 18 O -0.00127 -0.00677 -0.01230 19 O -0.00024 -0.00656 0.52625 20 O -0.03486 -0.00217 -0.04824 21 O 0.03514 -0.00216 -0.04723 22 O 0.00137 -0.02395 -0.02105 23 O 0.00288 0.05247 -0.03185 24 O 0.00321 0.00003 -0.00842 25 O 0.00020 0.00023 -0.00862 26 O 0.00385 -0.03314 -0.03880 27 O -0.04372 0.02233 0.11361 28 O 0.03846 0.02492 0.11183 29 O 0.00004 -0.00326 -0.33648 30 O -0.00016 -0.01686 0.40153 31 O -0.47331 0.00018 -0.66781 32 O 0.47327 0.00017 -0.66790 33 O -0.00089 0.00964 -0.01138 34 O 0.00006 -0.03633 0.47445 35 O -0.02440 -0.00760 -0.05721 36 O 0.02484 -0.00734 -0.05640 37 O -0.00088 0.04979 -0.04011 38 O 0.00178 -0.04073 -0.05706 39 O -0.00098 -0.00300 -0.00051 40 O -0.00183 -0.00391 -0.00260 41 O -0.00289 0.02880 -0.04184 42 O 0.02009 0.01396 0.00048 43 O -0.02012 0.01325 0.00109 44 O 0.00003 0.00087 1.50414 45 O -0.00006 -0.00071 1.52477 46 O -0.00005 0.00143 1.52316 47 Ru -0.00003 -0.00240 1.65581 48 Ru 0.00029 -0.01535 -2.46260 49 Ru 0.00054 -0.00292 0.08501 50 Ru -0.00025 -0.03367 -0.28621 51 Ru -0.00161 -0.00364 -0.00108 52 Ru 0.00054 -0.07095 -0.03091 53 Ru 0.00659 -0.03906 -0.05406 54 Ru -0.00278 0.08508 0.00813 55 Ru 0.00000 -0.00366 1.64342 56 Ru 0.00018 0.00193 -2.44594 57 Ru 0.00093 -0.00492 0.18430 58 Ru -0.00044 -0.03339 -0.30545 59 Ru -0.00179 -0.00406 0.00227 60 Ru -0.00187 0.00267 -0.00486 61 Ru 0.00207 -0.00565 0.10154 62 Ru 0.00004 0.00553 1.64309 63 Ru 0.00019 0.01175 -2.46357 64 Ru 0.00047 -0.00842 0.19939 65 Ru -0.00037 0.08244 -0.32023 66 Ru -0.00398 0.00752 -0.01092 67 Ru -0.00075 0.05455 -0.01556 68 Ru -0.00270 -0.05809 0.02437 69 O -0.00508 0.16860 0.11845 70 O -0.00224 -0.16053 0.14218 71 Ni 0.00025 0.03957 -0.00119 72 Ni 0.00093 0.01195 -0.01995 73 O -0.01376 0.00302 0.00223 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198377 -0.000698 20.137427 ( 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 0.001962 0.007743 23.418817 ( 0.0000, 0.0000, 0.0000) 9 O 3.197170 -0.002755 22.666650 ( 0.0000, 0.0000, 0.0000) 10 O 1.245252 1.542224 21.409302 ( 0.0000, 0.0000, 0.0000) 11 O 5.150673 1.542350 21.410674 ( 0.0000, 0.0000, 0.0000) 12 O -0.003477 -0.034768 25.822368 ( 0.0000, 0.0000, 0.0000) 13 O 4.411797 1.513689 24.766906 ( 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 3.198085 3.116779 20.163262 ( 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 0.000694 3.002734 23.385780 ( 0.0000, 0.0000, 0.0000) 23 O 3.195930 3.076576 22.609848 ( 0.0000, 0.0000, 0.0000) 24 O 1.231440 4.654426 21.434031 ( 0.0000, 0.0000, 0.0000) 25 O 5.164052 4.654300 21.434255 ( 0.0000, 0.0000, 0.0000) 26 O -0.003364 3.145611 25.814195 ( 0.0000, 0.0000, 0.0000) 27 O 4.526751 4.675533 24.401264 ( 0.0000, 0.0000, 0.0000) 28 O 1.871927 4.676103 24.408071 ( 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 3.197998 6.202502 20.163242 ( 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 0.001814 6.289371 23.357692 ( 0.0000, 0.0000, 0.0000) 38 O 3.196628 6.243314 22.604812 ( 0.0000, 0.0000, 0.0000) 39 O 1.244130 7.782219 21.407438 ( 0.0000, 0.0000, 0.0000) 40 O 5.152121 7.782107 21.408649 ( 0.0000, 0.0000, 0.0000) 41 O -0.005167 6.157729 25.971839 ( 0.0000, 0.0000, 0.0000) 42 O 4.423598 7.763138 24.736725 ( 0.0000, 0.0000, 0.0000) 43 O 1.970799 7.763197 24.739030 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000508 -0.000700 21.450279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197873 1.557543 21.409350 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197014 -0.013718 24.557590 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000197 1.544696 24.760486 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000188 3.094451 21.444001 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197724 4.659016 21.449501 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000485 4.705179 24.695087 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000465 6.224327 21.423807 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198099 7.765182 21.408465 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000225 7.687300 24.778782 ( 0.0000, 0.0000, 0.0000) 69 O 3.209951 5.300544 26.538512 ( 0.0000, 0.0000, 0.0000) 70 O 3.209022 4.023149 26.536241 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199075 6.134564 24.570753 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198810 3.182466 24.583913 ( 0.0000, 0.0000, 2.8000) 73 O 1.982769 1.513816 24.769287 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:37:45 -2.85 +inf -521.911583 3 1 +3.5551 iter: 2 10:38:46 -3.73 -3.45 -521.919019 3 1 +3.4554 iter: 3 10:39:47 -4.09 -3.13 -521.967829 3 1 +3.7848 iter: 4 10:40:48 -4.28 -2.65 -521.905645 2 1 +3.6178 iter: 5 10:41:49 -4.65 -3.41 -521.907663 3 1 +3.5634 iter: 6 10:42:51 -5.06 -3.47 -521.908610 3 1 +3.5114 iter: 7 10:43:51 -5.48 -3.53 -521.906535 2 1 +3.5208 iter: 8 10:44:52 -5.71 -3.85 -521.906064 2 1 +3.5323 iter: 9 10:45:53 -5.65 -3.99 -521.905838 2 1 +3.5321 iter: 10 10:46:54 -5.62 -4.09 -521.905429 2 1 +3.5378 iter: 11 10:47:55 -6.04 -4.12 -521.906756 2 1 +3.5261 iter: 12 10:48:56 -5.98 -4.00 -521.905496 2 1 +3.5390 iter: 13 10:49:56 -6.42 -4.11 -521.906609 2 1 +3.5208 iter: 14 10:50:58 -6.53 -3.94 -521.905900 2 1 +3.5279 iter: 15 10:51:59 -6.98 -4.54 -521.905984 2 1 +3.5298 iter: 16 10:53:00 -7.20 -4.60 -521.906103 2 1 +3.5285 iter: 17 10:54:01 -7.16 -4.53 -521.906234 2 1 +3.5269 iter: 18 10:55:02 -7.08 -4.49 -521.905637 2 1 +3.5366 iter: 19 10:56:04 -7.12 -4.22 -521.906153 2 1 +3.5321 iter: 20 10:57:05 -7.54 -4.85 -521.906237 2 1 +3.5286 Converged after 20 iterations. Dipole moment: (-59.835592, -41.160016, -0.191353) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.528073) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002181) 1 O ( 0.000000, 0.000000, 0.025765) 2 O ( 0.000000, 0.000000, -0.011789) 3 O ( 0.000000, 0.000000, -0.011789) 4 O ( 0.000000, 0.000000, -0.006261) 5 O ( 0.000000, 0.000000, 0.002797) 6 O ( 0.000000, 0.000000, -0.001080) 7 O ( 0.000000, 0.000000, -0.001072) 8 O ( 0.000000, 0.000000, 0.000802) 9 O ( 0.000000, 0.000000, -0.013633) 10 O ( 0.000000, 0.000000, -0.000255) 11 O ( 0.000000, 0.000000, -0.000258) 12 O ( 0.000000, 0.000000, 0.029147) 13 O ( 0.000000, 0.000000, 0.004539) 14 O ( 0.000000, 0.000000, -0.003068) 15 O ( 0.000000, 0.000000, 0.023679) 16 O ( 0.000000, 0.000000, -0.011500) 17 O ( 0.000000, 0.000000, -0.011499) 18 O ( 0.000000, 0.000000, -0.003613) 19 O ( 0.000000, 0.000000, 0.001947) 20 O ( 0.000000, 0.000000, -0.001614) 21 O ( 0.000000, 0.000000, -0.001618) 22 O ( 0.000000, 0.000000, 0.003480) 23 O ( 0.000000, 0.000000, 0.008301) 24 O ( 0.000000, 0.000000, -0.001128) 25 O ( 0.000000, 0.000000, -0.001176) 26 O ( 0.000000, 0.000000, 0.011300) 27 O ( 0.000000, 0.000000, 0.024099) 28 O ( 0.000000, 0.000000, 0.024415) 29 O ( 0.000000, 0.000000, -0.003075) 30 O ( 0.000000, 0.000000, 0.023716) 31 O ( 0.000000, 0.000000, -0.011676) 32 O ( 0.000000, 0.000000, -0.011676) 33 O ( 0.000000, 0.000000, -0.004168) 34 O ( 0.000000, 0.000000, 0.002440) 35 O ( 0.000000, 0.000000, -0.001019) 36 O ( 0.000000, 0.000000, -0.001008) 37 O ( 0.000000, 0.000000, -0.006536) 38 O ( 0.000000, 0.000000, 0.004509) 39 O ( 0.000000, 0.000000, -0.000337) 40 O ( 0.000000, 0.000000, -0.000331) 41 O ( 0.000000, 0.000000, -0.007078) 42 O ( 0.000000, 0.000000, -0.007768) 43 O ( 0.000000, 0.000000, -0.007733) 44 O ( 0.000000, 0.000000, 0.144335) 45 O ( 0.000000, 0.000000, 0.141029) 46 O ( 0.000000, 0.000000, 0.141380) 47 Ru ( 0.000000, 0.000000, -0.177123) 48 Ru ( 0.000000, 0.000000, 0.598260) 49 Ru ( 0.000000, 0.000000, -0.096692) 50 Ru ( 0.000000, 0.000000, 0.041728) 51 Ru ( 0.000000, 0.000000, -0.043780) 52 Ru ( 0.000000, 0.000000, 0.045405) 53 Ru ( 0.000000, 0.000000, -0.515802) 54 Ru ( 0.000000, 0.000000, 0.222383) 55 Ru ( 0.000000, 0.000000, -0.179986) 56 Ru ( 0.000000, 0.000000, 0.557210) 57 Ru ( 0.000000, 0.000000, -0.069258) 58 Ru ( 0.000000, 0.000000, 0.040386) 59 Ru ( 0.000000, 0.000000, -0.034557) 60 Ru ( 0.000000, 0.000000, -0.166879) 61 Ru ( 0.000000, 0.000000, -0.247296) 62 Ru ( 0.000000, 0.000000, -0.173845) 63 Ru ( 0.000000, 0.000000, 0.598682) 64 Ru ( 0.000000, 0.000000, -0.068580) 65 Ru ( 0.000000, 0.000000, 0.031269) 66 Ru ( 0.000000, 0.000000, 0.002751) 67 Ru ( 0.000000, 0.000000, 0.041914) 68 Ru ( 0.000000, 0.000000, -0.017644) 69 O ( 0.000000, 0.000000, 0.327302) 70 O ( 0.000000, 0.000000, 0.330045) 71 Ni ( 0.000000, 0.000000, 0.681459) 72 Ni ( 0.000000, 0.000000, 0.885737) 73 O ( 0.000000, 0.000000, 0.004533) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.290314 Potential: -555.602924 External: +0.000000 XC: -389.832220 Entropy (-ST): -1.601504 Local: +24.039345 -------------------------- Free energy: -522.706988 Extrapolated: -521.906237 Dipole-layer corrected work functions: 5.645022, 6.225571 eV Spin contamination: 2.285394 electrons Fermi level: -5.93530 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.06446 0.26147 -5.97549 0.19972 0 341 -5.99800 0.21727 -5.88473 0.12540 0 342 -5.98229 0.20512 -5.86797 0.11259 0 343 -5.97016 0.19543 -5.80618 0.07188 1 340 -6.10008 0.27953 -5.87659 0.11910 1 341 -6.08438 0.27207 -5.85510 0.10320 1 342 -6.04358 0.24901 -5.80233 0.06974 1 343 -5.94552 0.17518 -5.76232 0.05021 No gap Forces in eV/Ang: 0 O 0.00008 -0.00319 -0.31434 1 O -0.00029 0.00280 0.35969 2 O -0.47328 0.00003 -0.66587 3 O 0.47317 0.00005 -0.66596 4 O -0.00078 0.00003 0.01132 5 O -0.00098 -0.00093 0.51754 6 O -0.02008 0.00330 -0.06104 7 O 0.02052 0.00294 -0.06013 8 O -0.00413 -0.00119 -0.01499 9 O -0.00057 0.00453 0.06868 10 O -0.00342 -0.00589 -0.00442 11 O 0.00025 -0.00768 -0.00724 12 O 0.00076 -0.00895 0.01417 13 O 0.00238 0.03441 -0.01094 14 O 0.00004 -0.00270 -0.32674 15 O -0.00022 0.01835 0.40179 16 O -0.46514 0.00028 -0.66506 17 O 0.46513 0.00026 -0.66507 18 O -0.00123 -0.01249 -0.00395 19 O -0.00008 -0.00732 0.52231 20 O -0.03554 -0.00207 -0.04708 21 O 0.03574 -0.00211 -0.04626 22 O 0.00231 -0.00455 -0.00717 23 O 0.00322 0.05133 -0.03357 24 O -0.00301 0.00114 -0.00620 25 O 0.00668 0.00453 -0.00349 26 O 0.00469 -0.03661 -0.00847 27 O -0.16520 -0.00259 0.05108 28 O 0.16756 -0.00119 0.03550 29 O 0.00003 -0.00317 -0.33549 30 O -0.00008 -0.01762 0.39971 31 O -0.47304 0.00013 -0.66726 32 O 0.47300 0.00012 -0.66735 33 O 0.00017 0.01594 -0.00355 34 O -0.00010 -0.03722 0.47165 35 O -0.02342 -0.00748 -0.05745 36 O 0.02383 -0.00710 -0.05672 37 O -0.00277 0.03940 -0.02619 38 O 0.00187 -0.04432 -0.07390 39 O 0.00025 0.00290 -0.00599 40 O -0.00257 0.00093 -0.00750 41 O -0.00251 0.03901 -0.01994 42 O 0.01077 -0.01643 -0.01139 43 O -0.01139 -0.01521 -0.01489 44 O 0.00004 0.00084 1.50388 45 O -0.00006 -0.00079 1.52453 46 O -0.00005 0.00161 1.52297 47 Ru -0.00004 -0.00239 1.65557 48 Ru 0.00028 -0.01465 -2.46048 49 Ru 0.00068 -0.00336 0.07713 50 Ru -0.00014 -0.03386 -0.28692 51 Ru -0.00073 -0.00241 0.00720 52 Ru 0.00003 -0.04513 -0.02566 53 Ru 0.00483 -0.02427 -0.06590 54 Ru -0.00371 0.05222 -0.00055 55 Ru 0.00000 -0.00327 1.64399 56 Ru 0.00013 0.00182 -2.44327 57 Ru 0.00082 -0.00792 0.17445 58 Ru -0.00035 -0.03304 -0.30797 59 Ru -0.00111 -0.00491 0.00614 60 Ru -0.00165 -0.00072 0.01494 61 Ru 0.00228 -0.00493 0.11856 62 Ru 0.00003 0.00513 1.64351 63 Ru 0.00017 0.01115 -2.46154 64 Ru 0.00026 -0.00518 0.19003 65 Ru -0.00029 0.08296 -0.32065 66 Ru -0.00414 0.00663 -0.01246 67 Ru -0.00135 0.03591 -0.01655 68 Ru -0.00265 -0.02936 0.01814 69 O -0.00827 0.01690 0.03807 70 O -0.00686 -0.01231 0.04505 71 Ni 0.00025 0.03676 0.09062 72 Ni 0.00062 0.03753 0.05763 73 O -0.00310 0.03262 -0.00677 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198364 -0.000680 20.137657 ( 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 0.001968 0.007813 23.418598 ( 0.0000, 0.0000, 0.0000) 9 O 3.197167 -0.002661 22.667694 ( 0.0000, 0.0000, 0.0000) 10 O 1.245207 1.542163 21.409215 ( 0.0000, 0.0000, 0.0000) 11 O 5.150681 1.542252 21.410547 ( 0.0000, 0.0000, 0.0000) 12 O -0.003454 -0.034933 25.822632 ( 0.0000, 0.0000, 0.0000) 13 O 4.411779 1.514401 24.766697 ( 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 3.198075 3.116702 20.163299 ( 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 0.000732 3.002753 23.385748 ( 0.0000, 0.0000, 0.0000) 23 O 3.195964 3.077316 22.609574 ( 0.0000, 0.0000, 0.0000) 24 O 1.231381 4.654452 21.433993 ( 0.0000, 0.0000, 0.0000) 25 O 5.164181 4.654393 21.434282 ( 0.0000, 0.0000, 0.0000) 26 O -0.003309 3.145068 25.814127 ( 0.0000, 0.0000, 0.0000) 27 O 4.523854 4.675366 24.401110 ( 0.0000, 0.0000, 0.0000) 28 O 1.874851 4.675922 24.407866 ( 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 3.198013 6.202642 20.163275 ( 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 0.001773 6.289739 23.357366 ( 0.0000, 0.0000, 0.0000) 38 O 3.196645 6.242656 22.603865 ( 0.0000, 0.0000, 0.0000) 39 O 1.244136 7.782269 21.407343 ( 0.0000, 0.0000, 0.0000) 40 O 5.152102 7.782126 21.408548 ( 0.0000, 0.0000, 0.0000) 41 O -0.005169 6.158281 25.971541 ( 0.0000, 0.0000, 0.0000) 42 O 4.423701 7.762698 24.736483 ( 0.0000, 0.0000, 0.0000) 43 O 1.970680 7.762777 24.738694 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000514 -0.000707 21.450351 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197881 1.556845 21.409024 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197077 -0.014089 24.556397 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000270 1.545594 24.760559 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000173 3.094407 21.444185 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197704 4.659003 21.450078 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000522 4.705044 24.697080 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000408 6.224433 21.423683 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198088 7.765732 21.408266 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000265 7.686751 24.779082 ( 0.0000, 0.0000, 0.0000) 69 O 3.209838 5.301100 26.538017 ( 0.0000, 0.0000, 0.0000) 70 O 3.208893 4.022586 26.535874 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199082 6.135005 24.572813 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198816 3.183171 24.585389 ( 0.0000, 0.0000, 2.8000) 73 O 1.982740 1.514491 24.769164 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:59:26 -3.69 +inf -522.126547 3 1 +3.9866 iter: 2 11:00:27 -2.12 -2.40 -548.025050 3 1 +1.6919 iter: 3 11:01:28 -2.24 -1.42 -521.888328 4 1 +2.3928 iter: 4 11:02:30 -2.84 -2.40 -521.867738 3 1 +3.1078 iter: 5 11:03:31 -3.23 -3.13 -521.898403 3 1 +3.3689 iter: 6 11:04:32 -3.64 -3.42 -521.904498 3 1 +3.4726 iter: 7 11:05:33 -4.12 -3.74 -521.906176 3 1 +3.5020 iter: 8 11:06:34 -4.66 -3.86 -521.914441 2 1 +3.4515 iter: 9 11:07:34 -5.14 -3.29 -521.907750 2 1 +3.4879 iter: 10 11:08:35 -5.40 -3.91 -521.906755 2 1 +3.5173 iter: 11 11:09:36 -5.87 -4.05 -521.907712 2 1 +3.5080 iter: 12 11:10:37 -6.17 -4.10 -521.907825 2 1 +3.5028 iter: 13 11:11:38 -6.38 -4.08 -521.907113 2 1 +3.5090 iter: 14 11:12:39 -6.44 -4.23 -521.906755 2 1 +3.5212 iter: 15 11:13:40 -6.62 -4.07 -521.907044 2 1 +3.5157 iter: 16 11:14:40 -7.03 -4.56 -521.907185 2 1 +3.5117 iter: 17 11:15:42 -7.39 -4.74 -521.907078 2 1 +3.5133 iter: 18 11:16:42 -7.55 -4.65 -521.907280 2 1 +3.5116 Converged after 18 iterations. Dipole moment: (-59.835128, -41.135638, -0.190825) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.512714) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002250) 1 O ( 0.000000, 0.000000, 0.025756) 2 O ( 0.000000, 0.000000, -0.011803) 3 O ( 0.000000, 0.000000, -0.011804) 4 O ( 0.000000, 0.000000, -0.006385) 5 O ( 0.000000, 0.000000, 0.002816) 6 O ( 0.000000, 0.000000, -0.001100) 7 O ( 0.000000, 0.000000, -0.001093) 8 O ( 0.000000, 0.000000, 0.000878) 9 O ( 0.000000, 0.000000, -0.013865) 10 O ( 0.000000, 0.000000, -0.000274) 11 O ( 0.000000, 0.000000, -0.000275) 12 O ( 0.000000, 0.000000, 0.028509) 13 O ( 0.000000, 0.000000, 0.004477) 14 O ( 0.000000, 0.000000, -0.003106) 15 O ( 0.000000, 0.000000, 0.023668) 16 O ( 0.000000, 0.000000, -0.011483) 17 O ( 0.000000, 0.000000, -0.011483) 18 O ( 0.000000, 0.000000, -0.003676) 19 O ( 0.000000, 0.000000, 0.002000) 20 O ( 0.000000, 0.000000, -0.001629) 21 O ( 0.000000, 0.000000, -0.001633) 22 O ( 0.000000, 0.000000, 0.003389) 23 O ( 0.000000, 0.000000, 0.008335) 24 O ( 0.000000, 0.000000, -0.001152) 25 O ( 0.000000, 0.000000, -0.001196) 26 O ( 0.000000, 0.000000, 0.011573) 27 O ( 0.000000, 0.000000, 0.023950) 28 O ( 0.000000, 0.000000, 0.024252) 29 O ( 0.000000, 0.000000, -0.003115) 30 O ( 0.000000, 0.000000, 0.023707) 31 O ( 0.000000, 0.000000, -0.011695) 32 O ( 0.000000, 0.000000, -0.011694) 33 O ( 0.000000, 0.000000, -0.004242) 34 O ( 0.000000, 0.000000, 0.002504) 35 O ( 0.000000, 0.000000, -0.001042) 36 O ( 0.000000, 0.000000, -0.001032) 37 O ( 0.000000, 0.000000, -0.006800) 38 O ( 0.000000, 0.000000, 0.004617) 39 O ( 0.000000, 0.000000, -0.000341) 40 O ( 0.000000, 0.000000, -0.000335) 41 O ( 0.000000, 0.000000, -0.007640) 42 O ( 0.000000, 0.000000, -0.007906) 43 O ( 0.000000, 0.000000, -0.007873) 44 O ( 0.000000, 0.000000, 0.143129) 45 O ( 0.000000, 0.000000, 0.139749) 46 O ( 0.000000, 0.000000, 0.140089) 47 Ru ( 0.000000, 0.000000, -0.178811) 48 Ru ( 0.000000, 0.000000, 0.595340) 49 Ru ( 0.000000, 0.000000, -0.096773) 50 Ru ( 0.000000, 0.000000, 0.042221) 51 Ru ( 0.000000, 0.000000, -0.043968) 52 Ru ( 0.000000, 0.000000, 0.045234) 53 Ru ( 0.000000, 0.000000, -0.518208) 54 Ru ( 0.000000, 0.000000, 0.224869) 55 Ru ( 0.000000, 0.000000, -0.180554) 56 Ru ( 0.000000, 0.000000, 0.553797) 57 Ru ( 0.000000, 0.000000, -0.069464) 58 Ru ( 0.000000, 0.000000, 0.040818) 59 Ru ( 0.000000, 0.000000, -0.035782) 60 Ru ( 0.000000, 0.000000, -0.168268) 61 Ru ( 0.000000, 0.000000, -0.247816) 62 Ru ( 0.000000, 0.000000, -0.174510) 63 Ru ( 0.000000, 0.000000, 0.595724) 64 Ru ( 0.000000, 0.000000, -0.068788) 65 Ru ( 0.000000, 0.000000, 0.031468) 66 Ru ( 0.000000, 0.000000, 0.002913) 67 Ru ( 0.000000, 0.000000, 0.041275) 68 Ru ( 0.000000, 0.000000, -0.023325) 69 O ( 0.000000, 0.000000, 0.326002) 70 O ( 0.000000, 0.000000, 0.328617) 71 Ni ( 0.000000, 0.000000, 0.690898) 72 Ni ( 0.000000, 0.000000, 0.890727) 73 O ( 0.000000, 0.000000, 0.004474) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.052769 Potential: -555.403057 External: +0.000000 XC: -389.795436 Entropy (-ST): -1.602591 Local: +24.039740 -------------------------- Free energy: -522.708575 Extrapolated: -521.907280 Dipole-layer corrected work functions: 5.645522, 6.224469 eV Spin contamination: 2.301788 electrons Fermi level: -5.93500 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.06324 0.26095 -5.97537 0.19986 0 341 -5.99716 0.21687 -5.88435 0.12534 0 342 -5.98127 0.20455 -5.86804 0.11287 0 343 -5.96911 0.19483 -5.80592 0.07191 1 340 -6.09885 0.27911 -5.87663 0.11936 1 341 -6.08375 0.27190 -5.85518 0.10347 1 342 -6.04336 0.24906 -5.80207 0.06976 1 343 -5.94400 0.17416 -5.76320 0.05071 No gap Forces in eV/Ang: 0 O 0.00007 -0.00312 -0.31411 1 O -0.00029 0.00273 0.35942 2 O -0.47344 -0.00002 -0.66534 3 O 0.47334 -0.00001 -0.66542 4 O -0.00078 -0.00028 0.00634 5 O -0.00095 -0.00110 0.51585 6 O -0.02036 0.00316 -0.06119 7 O 0.02078 0.00280 -0.06029 8 O -0.00500 -0.00161 -0.01041 9 O -0.00097 0.00077 0.03402 10 O -0.00244 -0.00573 -0.00343 11 O -0.00002 -0.00685 -0.00589 12 O 0.00064 -0.00450 0.00445 13 O -0.00384 0.02300 -0.01455 14 O 0.00004 -0.00225 -0.32656 15 O -0.00022 0.01887 0.39990 16 O -0.46537 0.00030 -0.66450 17 O 0.46536 0.00028 -0.66451 18 O -0.00115 -0.01367 -0.00674 19 O -0.00019 -0.00735 0.52364 20 O -0.03580 -0.00206 -0.04745 21 O 0.03602 -0.00210 -0.04667 22 O 0.00174 0.00149 0.00029 23 O 0.00358 0.02917 -0.01745 24 O -0.00363 0.00050 -0.00620 25 O 0.00504 0.00241 -0.00439 26 O 0.00441 -0.02231 0.00011 27 O -0.08683 0.00922 0.06701 28 O 0.09530 0.01464 0.05204 29 O 0.00003 -0.00358 -0.33539 30 O -0.00011 -0.01808 0.39798 31 O -0.47321 0.00015 -0.66673 32 O 0.47317 0.00015 -0.66682 33 O -0.00018 0.01505 -0.00644 34 O -0.00021 -0.03660 0.47096 35 O -0.02374 -0.00729 -0.05749 36 O 0.02415 -0.00690 -0.05677 37 O -0.00269 0.02992 -0.01137 38 O 0.00218 -0.02619 -0.03686 39 O 0.00008 0.00421 -0.00685 40 O -0.00269 0.00307 -0.00851 41 O -0.00334 0.02815 -0.00461 42 O 0.00468 -0.00903 -0.01180 43 O -0.00455 -0.00824 -0.01450 44 O 0.00004 0.00084 1.50408 45 O -0.00005 -0.00100 1.52466 46 O -0.00005 0.00179 1.52311 47 Ru -0.00004 -0.00244 1.65717 48 Ru 0.00027 -0.01439 -2.46324 49 Ru 0.00068 -0.00333 0.07410 50 Ru -0.00013 -0.03402 -0.28889 51 Ru -0.00101 -0.00238 0.00637 52 Ru -0.00063 -0.01189 -0.01218 53 Ru 0.00219 -0.00321 -0.02262 54 Ru -0.00221 0.00636 -0.00483 55 Ru 0.00000 -0.00321 1.64562 56 Ru 0.00014 0.00189 -2.44584 57 Ru 0.00079 -0.00846 0.17468 58 Ru -0.00031 -0.03356 -0.31015 59 Ru -0.00078 -0.00409 0.00218 60 Ru -0.00080 -0.00368 -0.00525 61 Ru 0.00143 0.00033 0.06103 62 Ru 0.00003 0.00512 1.64517 63 Ru 0.00017 0.01080 -2.46442 64 Ru 0.00031 -0.00435 0.18987 65 Ru -0.00027 0.08336 -0.32312 66 Ru -0.00197 0.00420 -0.00879 67 Ru -0.00140 0.01281 -0.01236 68 Ru -0.00158 0.00523 0.00429 69 O -0.00832 -0.02126 0.07820 70 O -0.00754 0.02661 0.07857 71 Ni -0.00006 0.03383 0.06310 72 Ni 0.00050 0.01801 0.04171 73 O 0.00437 0.02170 -0.01211 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.198331 -0.000726 20.138000 ( 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 0.001550 0.007406 23.418017 ( 0.0000, 0.0000, 0.0000) 9 O 3.197115 -0.002580 22.670132 ( 0.0000, 0.0000, 0.0000) 10 O 1.245055 1.541835 21.409116 ( 0.0000, 0.0000, 0.0000) 11 O 5.150672 1.541889 21.410321 ( 0.0000, 0.0000, 0.0000) 12 O -0.003453 -0.035192 25.822940 ( 0.0000, 0.0000, 0.0000) 13 O 4.411996 1.515098 24.766255 ( 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 3.197996 3.115852 20.162720 ( 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 0.000819 3.002281 23.385262 ( 0.0000, 0.0000, 0.0000) 23 O 3.196169 3.079444 22.607824 ( 0.0000, 0.0000, 0.0000) 24 O 1.231309 4.654462 21.433536 ( 0.0000, 0.0000, 0.0000) 25 O 5.164346 4.654468 21.433858 ( 0.0000, 0.0000, 0.0000) 26 O -0.003050 3.143590 25.813453 ( 0.0000, 0.0000, 0.0000) 27 O 4.519619 4.676105 24.406754 ( 0.0000, 0.0000, 0.0000) 28 O 1.879229 4.676941 24.412604 ( 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 3.197974 6.203582 20.162744 ( 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 0.001653 6.292106 23.356116 ( 0.0000, 0.0000, 0.0000) 38 O 3.196774 6.240882 22.600913 ( 0.0000, 0.0000, 0.0000) 39 O 1.244125 7.782373 21.407084 ( 0.0000, 0.0000, 0.0000) 40 O 5.151932 7.782165 21.408165 ( 0.0000, 0.0000, 0.0000) 41 O -0.005402 6.159958 25.970679 ( 0.0000, 0.0000, 0.0000) 42 O 4.424316 7.762808 24.736162 ( 0.0000, 0.0000, 0.0000) 43 O 1.970074 7.762914 24.738348 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000422 -0.000905 21.450683 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197855 1.555172 21.407885 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197294 -0.014923 24.554747 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000373 1.547161 24.760349 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000114 3.094123 21.444162 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197630 4.658928 21.449317 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000616 4.705054 24.700994 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000245 6.224704 21.423028 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198003 7.767144 21.407434 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000372 7.686092 24.779663 ( 0.0000, 0.0000, 0.0000) 69 O 3.209391 5.301781 26.544242 ( 0.0000, 0.0000, 0.0000) 70 O 3.208629 4.022393 26.542433 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199081 6.137086 24.574247 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198858 3.183998 24.585784 ( 0.0000, 0.0000, 2.8000) 73 O 1.982627 1.515152 24.768808 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:19:04 -3.20 +inf -521.915207 3 1 +3.5027 iter: 2 11:20:05 -3.82 -3.17 -521.943210 3 1 +3.4313 iter: 3 11:21:06 -4.13 -2.95 -521.943528 3 1 +3.6989 iter: 4 11:22:07 -4.45 -2.76 -521.914387 2 1 +3.5024 iter: 5 11:23:08 -5.10 -3.37 -521.911411 2 1 +3.4823 iter: 6 11:24:09 -5.35 -3.62 -521.909913 2 1 +3.4965 iter: 7 11:25:10 -5.85 -3.94 -521.909497 2 1 +3.5046 iter: 8 11:26:11 -6.04 -3.99 -521.910199 2 1 +3.4968 iter: 9 11:27:12 -5.75 -4.00 -521.909285 2 1 +3.5000 iter: 10 11:28:13 -6.04 -4.22 -521.909204 2 1 +3.5082 iter: 11 11:29:14 -6.35 -4.13 -521.909799 2 1 +3.4981 iter: 12 11:30:15 -6.77 -4.33 -521.909432 2 1 +3.5018 iter: 13 11:31:15 -7.09 -4.48 -521.909500 2 1 +3.5016 iter: 14 11:32:16 -7.22 -4.58 -521.909739 2 1 +3.4984 iter: 15 11:33:17 -7.75 -4.63 -521.909618 2 1 +3.4986 Converged after 15 iterations. Dipole moment: (-59.795332, -41.015872, -0.189090) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.501679) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002338) 1 O ( 0.000000, 0.000000, 0.025708) 2 O ( 0.000000, 0.000000, -0.012090) 3 O ( 0.000000, 0.000000, -0.012090) 4 O ( 0.000000, 0.000000, -0.006434) 5 O ( 0.000000, 0.000000, 0.002861) 6 O ( 0.000000, 0.000000, -0.001116) 7 O ( 0.000000, 0.000000, -0.001111) 8 O ( 0.000000, 0.000000, 0.000923) 9 O ( 0.000000, 0.000000, -0.014269) 10 O ( 0.000000, 0.000000, -0.000269) 11 O ( 0.000000, 0.000000, -0.000264) 12 O ( 0.000000, 0.000000, 0.028400) 13 O ( 0.000000, 0.000000, 0.004355) 14 O ( 0.000000, 0.000000, -0.003159) 15 O ( 0.000000, 0.000000, 0.023627) 16 O ( 0.000000, 0.000000, -0.011741) 17 O ( 0.000000, 0.000000, -0.011740) 18 O ( 0.000000, 0.000000, -0.003671) 19 O ( 0.000000, 0.000000, 0.002060) 20 O ( 0.000000, 0.000000, -0.001638) 21 O ( 0.000000, 0.000000, -0.001642) 22 O ( 0.000000, 0.000000, 0.003386) 23 O ( 0.000000, 0.000000, 0.008072) 24 O ( 0.000000, 0.000000, -0.001169) 25 O ( 0.000000, 0.000000, -0.001201) 26 O ( 0.000000, 0.000000, 0.011465) 27 O ( 0.000000, 0.000000, 0.023820) 28 O ( 0.000000, 0.000000, 0.024078) 29 O ( 0.000000, 0.000000, -0.003175) 30 O ( 0.000000, 0.000000, 0.023665) 31 O ( 0.000000, 0.000000, -0.011980) 32 O ( 0.000000, 0.000000, -0.011979) 33 O ( 0.000000, 0.000000, -0.004250) 34 O ( 0.000000, 0.000000, 0.002602) 35 O ( 0.000000, 0.000000, -0.001061) 36 O ( 0.000000, 0.000000, -0.001052) 37 O ( 0.000000, 0.000000, -0.007236) 38 O ( 0.000000, 0.000000, 0.004399) 39 O ( 0.000000, 0.000000, -0.000317) 40 O ( 0.000000, 0.000000, -0.000307) 41 O ( 0.000000, 0.000000, -0.008406) 42 O ( 0.000000, 0.000000, -0.008206) 43 O ( 0.000000, 0.000000, -0.008168) 44 O ( 0.000000, 0.000000, 0.144499) 45 O ( 0.000000, 0.000000, 0.141061) 46 O ( 0.000000, 0.000000, 0.141404) 47 Ru ( 0.000000, 0.000000, -0.182648) 48 Ru ( 0.000000, 0.000000, 0.599391) 49 Ru ( 0.000000, 0.000000, -0.097397) 50 Ru ( 0.000000, 0.000000, 0.042919) 51 Ru ( 0.000000, 0.000000, -0.044315) 52 Ru ( 0.000000, 0.000000, 0.045164) 53 Ru ( 0.000000, 0.000000, -0.518704) 54 Ru ( 0.000000, 0.000000, 0.228533) 55 Ru ( 0.000000, 0.000000, -0.183581) 56 Ru ( 0.000000, 0.000000, 0.557564) 57 Ru ( 0.000000, 0.000000, -0.070346) 58 Ru ( 0.000000, 0.000000, 0.041382) 59 Ru ( 0.000000, 0.000000, -0.036831) 60 Ru ( 0.000000, 0.000000, -0.169607) 61 Ru ( 0.000000, 0.000000, -0.249923) 62 Ru ( 0.000000, 0.000000, -0.177519) 63 Ru ( 0.000000, 0.000000, 0.599723) 64 Ru ( 0.000000, 0.000000, -0.069590) 65 Ru ( 0.000000, 0.000000, 0.031855) 66 Ru ( 0.000000, 0.000000, 0.003211) 67 Ru ( 0.000000, 0.000000, 0.040540) 68 Ru ( 0.000000, 0.000000, -0.027031) 69 O ( 0.000000, 0.000000, 0.326624) 70 O ( 0.000000, 0.000000, 0.329024) 71 Ni ( 0.000000, 0.000000, 0.691369) 72 Ni ( 0.000000, 0.000000, 0.888050) 73 O ( 0.000000, 0.000000, 0.004347) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.032541 Potential: -555.394615 External: +0.000000 XC: -389.784459 Entropy (-ST): -1.602591 Local: +24.038211 -------------------------- Free energy: -522.710913 Extrapolated: -521.909618 Dipole-layer corrected work functions: 5.645312, 6.218996 eV Spin contamination: 2.327522 electrons Fermi level: -5.93215 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05930 0.26033 -5.97237 0.19973 0 341 -5.99451 0.21701 -5.88223 0.12591 0 342 -5.97767 0.20396 -5.86539 0.11301 0 343 -5.96608 0.19467 -5.80269 0.07169 1 340 -6.09482 0.27857 -5.87409 0.11960 1 341 -6.08014 0.27152 -5.85238 0.10350 1 342 -6.04042 0.24900 -5.79890 0.06958 1 343 -5.94095 0.17399 -5.76114 0.05105 No gap Forces in eV/Ang: 0 O 0.00005 -0.00304 -0.31409 1 O -0.00029 0.00263 0.36301 2 O -0.47326 -0.00006 -0.66564 3 O 0.47318 -0.00004 -0.66571 4 O -0.00112 0.00013 -0.01140 5 O -0.00087 -0.00143 0.51678 6 O -0.01954 0.00247 -0.06151 7 O 0.01990 0.00203 -0.06073 8 O -0.00373 0.00800 -0.00013 9 O -0.00165 -0.00510 -0.02518 10 O 0.00119 -0.00522 -0.00476 11 O -0.00235 -0.00535 -0.00673 12 O 0.00080 0.00652 -0.00409 13 O -0.01940 0.01459 -0.01822 14 O 0.00003 -0.00187 -0.32668 15 O -0.00018 0.01979 0.40000 16 O -0.46517 0.00029 -0.66474 17 O 0.46517 0.00027 -0.66476 18 O -0.00060 -0.01402 -0.00695 19 O -0.00046 -0.00811 0.52520 20 O -0.03650 -0.00196 -0.04601 21 O 0.03671 -0.00198 -0.04546 22 O 0.00083 0.03418 0.01756 23 O 0.00450 -0.01806 -0.00197 24 O -0.00784 -0.00063 -0.00458 25 O 0.00445 -0.00020 -0.00300 26 O 0.00387 0.00777 0.04149 27 O -0.01663 0.02447 0.03691 28 O 0.01347 0.02232 0.04453 29 O 0.00001 -0.00413 -0.33534 30 O -0.00011 -0.01890 0.39824 31 O -0.47303 0.00018 -0.66706 32 O 0.47300 0.00018 -0.66714 33 O -0.00033 0.01256 -0.00963 34 O -0.00046 -0.03603 0.46875 35 O -0.02297 -0.00662 -0.05784 36 O 0.02333 -0.00618 -0.05718 37 O -0.00406 -0.01065 0.03221 38 O 0.00296 0.00876 0.00790 39 O 0.00228 0.00881 -0.01168 40 O -0.00456 0.00912 -0.01293 41 O -0.00336 0.01125 0.04273 42 O -0.01630 -0.01623 -0.00952 43 O 0.01649 -0.01448 -0.01324 44 O 0.00004 0.00088 1.50412 45 O -0.00005 -0.00161 1.52467 46 O -0.00004 0.00231 1.52332 47 Ru -0.00004 -0.00240 1.65603 48 Ru 0.00024 -0.01320 -2.46112 49 Ru 0.00077 -0.00326 0.06860 50 Ru -0.00008 -0.03429 -0.28742 51 Ru -0.00106 -0.00078 0.00260 52 Ru -0.00200 0.05182 0.02377 53 Ru -0.00442 0.04445 0.04426 54 Ru 0.00155 -0.07530 -0.01864 55 Ru -0.00001 -0.00307 1.64455 56 Ru 0.00010 0.00179 -2.44340 57 Ru 0.00071 -0.01185 0.17026 58 Ru -0.00017 -0.03482 -0.31053 59 Ru 0.00038 0.00164 0.00152 60 Ru 0.00112 -0.00594 -0.02075 61 Ru 0.00175 0.01364 -0.06157 62 Ru 0.00003 0.00493 1.64399 63 Ru 0.00015 0.00971 -2.46235 64 Ru 0.00037 -0.00048 0.18564 65 Ru -0.00019 0.08481 -0.32274 66 Ru 0.00170 -0.00411 0.00261 67 Ru -0.00187 -0.03536 0.00558 68 Ru 0.00165 0.06223 -0.02783 69 O -0.00826 -0.10122 0.07659 70 O -0.00805 0.11352 0.06158 71 Ni -0.00006 0.02280 0.05582 72 Ni -0.00039 -0.00337 0.05030 73 O 0.01948 0.01269 -0.01799 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO 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 3.198300 -0.000752 20.137938 ( 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 0.001270 0.007290 23.417771 ( 0.0000, 0.0000, 0.0000) 9 O 3.197064 -0.002625 22.670875 ( 0.0000, 0.0000, 0.0000) 10 O 1.245007 1.541602 21.409014 ( 0.0000, 0.0000, 0.0000) 11 O 5.150624 1.541645 21.410133 ( 0.0000, 0.0000, 0.0000) 12 O -0.003447 -0.035187 25.823019 ( 0.0000, 0.0000, 0.0000) 13 O 4.411861 1.515496 24.765850 ( 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 3.197948 3.115219 20.162298 ( 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 0.000868 3.002528 23.385228 ( 0.0000, 0.0000, 0.0000) 23 O 3.196336 3.080172 22.606825 ( 0.0000, 0.0000, 0.0000) 24 O 1.231173 4.654450 21.433230 ( 0.0000, 0.0000, 0.0000) 25 O 5.164466 4.654481 21.433575 ( 0.0000, 0.0000, 0.0000) 26 O -0.002868 3.143031 25.813717 ( 0.0000, 0.0000, 0.0000) 27 O 4.517581 4.676872 24.410278 ( 0.0000, 0.0000, 0.0000) 28 O 1.881191 4.677795 24.415823 ( 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 3.197945 6.204232 20.162305 ( 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 0.001539 6.293119 23.355985 ( 0.0000, 0.0000, 0.0000) 38 O 3.196882 6.240192 22.599540 ( 0.0000, 0.0000, 0.0000) 39 O 1.244156 7.782537 21.406801 ( 0.0000, 0.0000, 0.0000) 40 O 5.151775 7.782306 21.407800 ( 0.0000, 0.0000, 0.0000) 41 O -0.005573 6.160900 25.970904 ( 0.0000, 0.0000, 0.0000) 42 O 4.424388 7.762729 24.735953 ( 0.0000, 0.0000, 0.0000) 43 O 1.970009 7.762873 24.738100 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000354 -0.001022 21.450861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197811 1.555087 21.407690 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197335 -0.014674 24.554706 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000383 1.546851 24.759939 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000092 3.094016 21.444137 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197610 4.658829 21.448510 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000692 4.705299 24.701724 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000191 6.224755 21.422746 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197932 7.767319 21.407136 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000394 7.686631 24.779507 ( 0.0000, 0.0000, 0.0000) 69 O 3.209075 5.301103 26.548742 ( 0.0000, 0.0000, 0.0000) 70 O 3.208433 4.023521 26.546874 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199080 6.138433 24.575241 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198873 3.184236 24.586282 ( 0.0000, 0.0000, 2.8000) 73 O 1.982827 1.515512 24.768430 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:35:37 -3.77 +inf -521.916582 3 1 +3.5743 iter: 2 11:36:38 -3.61 -3.14 -522.638211 3 1 +2.7013 iter: 3 11:37:40 -3.57 -2.18 -521.892987 3 1 +3.2536 iter: 4 11:38:41 -4.29 -3.25 -521.906947 3 1 +3.3997 iter: 5 11:39:42 -4.58 -3.78 -521.908717 2 1 +3.4735 iter: 6 11:40:43 -4.97 -3.95 -521.910484 2 1 +3.4820 iter: 7 11:41:44 -5.48 -4.23 -521.910612 2 1 +3.4857 iter: 8 11:42:44 -5.88 -4.24 -521.910280 2 1 +3.4965 iter: 9 11:43:45 -6.16 -4.09 -521.911279 2 1 +3.4895 iter: 10 11:44:46 -6.33 -4.14 -521.910677 2 1 +3.4884 iter: 11 11:45:47 -6.37 -4.27 -521.910583 2 1 +3.4908 iter: 12 11:46:47 -6.62 -4.70 -521.910665 2 1 +3.4917 iter: 13 11:47:49 -6.95 -4.79 -521.910793 1 1 +3.4895 iter: 14 11:48:49 -7.33 -4.73 -521.910596 2 1 +3.4928 iter: 15 11:49:51 -7.84 -4.64 -521.910748 2 1 +3.4914 Converged after 15 iterations. Dipole moment: (-59.773138, -41.007840, -0.187464) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.492520) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002419) 1 O ( 0.000000, 0.000000, 0.025746) 2 O ( 0.000000, 0.000000, -0.012195) 3 O ( 0.000000, 0.000000, -0.012194) 4 O ( 0.000000, 0.000000, -0.006476) 5 O ( 0.000000, 0.000000, 0.002882) 6 O ( 0.000000, 0.000000, -0.001126) 7 O ( 0.000000, 0.000000, -0.001122) 8 O ( 0.000000, 0.000000, 0.001038) 9 O ( 0.000000, 0.000000, -0.014434) 10 O ( 0.000000, 0.000000, -0.000278) 11 O ( 0.000000, 0.000000, -0.000269) 12 O ( 0.000000, 0.000000, 0.028024) 13 O ( 0.000000, 0.000000, 0.004297) 14 O ( 0.000000, 0.000000, -0.003214) 15 O ( 0.000000, 0.000000, 0.023676) 16 O ( 0.000000, 0.000000, -0.011831) 17 O ( 0.000000, 0.000000, -0.011830) 18 O ( 0.000000, 0.000000, -0.003639) 19 O ( 0.000000, 0.000000, 0.002101) 20 O ( 0.000000, 0.000000, -0.001644) 21 O ( 0.000000, 0.000000, -0.001648) 22 O ( 0.000000, 0.000000, 0.003403) 23 O ( 0.000000, 0.000000, 0.008030) 24 O ( 0.000000, 0.000000, -0.001166) 25 O ( 0.000000, 0.000000, -0.001193) 26 O ( 0.000000, 0.000000, 0.011208) 27 O ( 0.000000, 0.000000, 0.023905) 28 O ( 0.000000, 0.000000, 0.024119) 29 O ( 0.000000, 0.000000, -0.003232) 30 O ( 0.000000, 0.000000, 0.023715) 31 O ( 0.000000, 0.000000, -0.012084) 32 O ( 0.000000, 0.000000, -0.012082) 33 O ( 0.000000, 0.000000, -0.004225) 34 O ( 0.000000, 0.000000, 0.002663) 35 O ( 0.000000, 0.000000, -0.001075) 36 O ( 0.000000, 0.000000, -0.001067) 37 O ( 0.000000, 0.000000, -0.007479) 38 O ( 0.000000, 0.000000, 0.004347) 39 O ( 0.000000, 0.000000, -0.000313) 40 O ( 0.000000, 0.000000, -0.000301) 41 O ( 0.000000, 0.000000, -0.009268) 42 O ( 0.000000, 0.000000, -0.008243) 43 O ( 0.000000, 0.000000, -0.008219) 44 O ( 0.000000, 0.000000, 0.144133) 45 O ( 0.000000, 0.000000, 0.140665) 46 O ( 0.000000, 0.000000, 0.140999) 47 Ru ( 0.000000, 0.000000, -0.184378) 48 Ru ( 0.000000, 0.000000, 0.598942) 49 Ru ( 0.000000, 0.000000, -0.097498) 50 Ru ( 0.000000, 0.000000, 0.043395) 51 Ru ( 0.000000, 0.000000, -0.044744) 52 Ru ( 0.000000, 0.000000, 0.045316) 53 Ru ( 0.000000, 0.000000, -0.517553) 54 Ru ( 0.000000, 0.000000, 0.230878) 55 Ru ( 0.000000, 0.000000, -0.184732) 56 Ru ( 0.000000, 0.000000, 0.556961) 57 Ru ( 0.000000, 0.000000, -0.070730) 58 Ru ( 0.000000, 0.000000, 0.041663) 59 Ru ( 0.000000, 0.000000, -0.037451) 60 Ru ( 0.000000, 0.000000, -0.169998) 61 Ru ( 0.000000, 0.000000, -0.251030) 62 Ru ( 0.000000, 0.000000, -0.178657) 63 Ru ( 0.000000, 0.000000, 0.599162) 64 Ru ( 0.000000, 0.000000, -0.069879) 65 Ru ( 0.000000, 0.000000, 0.032056) 66 Ru ( 0.000000, 0.000000, 0.003833) 67 Ru ( 0.000000, 0.000000, 0.040095) 68 Ru ( 0.000000, 0.000000, -0.030610) 69 O ( 0.000000, 0.000000, 0.327111) 70 O ( 0.000000, 0.000000, 0.329317) 71 Ni ( 0.000000, 0.000000, 0.690025) 72 Ni ( 0.000000, 0.000000, 0.885529) 73 O ( 0.000000, 0.000000, 0.004268) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.038830 Potential: -555.395853 External: +0.000000 XC: -389.794441 Entropy (-ST): -1.602829 Local: +24.042130 -------------------------- Free energy: -522.712163 Extrapolated: -521.910748 Dipole-layer corrected work functions: 5.645895, 6.214646 eV Spin contamination: 2.336447 electrons Fermi level: -5.93027 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05743 0.26034 -5.97056 0.19979 0 341 -5.99269 0.21705 -5.88062 0.12612 0 342 -5.97563 0.20383 -5.86386 0.11328 0 343 -5.96411 0.19460 -5.80113 0.07187 1 340 -6.09256 0.27840 -5.87229 0.11966 1 341 -6.07815 0.27146 -5.85048 0.10349 1 342 -6.03850 0.24898 -5.79684 0.06948 1 343 -5.93843 0.17346 -5.75925 0.05104 No gap Forces in eV/Ang: 0 O 0.00004 -0.00324 -0.31513 1 O -0.00029 0.00258 0.36337 2 O -0.47308 -0.00011 -0.66633 3 O 0.47300 -0.00008 -0.66640 4 O -0.00139 0.00230 -0.01118 5 O -0.00080 -0.00138 0.51476 6 O -0.01882 0.00215 -0.06294 7 O 0.01914 0.00170 -0.06224 8 O -0.00268 0.00857 0.00139 9 O -0.00190 -0.00398 -0.03181 10 O 0.00052 -0.00189 -0.00177 11 O -0.00112 -0.00177 -0.00340 12 O 0.00080 0.00700 -0.00226 13 O -0.01502 0.01501 -0.01468 14 O 0.00002 -0.00201 -0.32781 15 O -0.00015 0.02022 0.39884 16 O -0.46500 0.00029 -0.66543 17 O 0.46500 0.00026 -0.66544 18 O -0.00055 -0.00892 -0.00608 19 O -0.00052 -0.00890 0.52335 20 O -0.03691 -0.00196 -0.04515 21 O 0.03709 -0.00196 -0.04468 22 O 0.00022 0.03644 0.02278 23 O 0.00388 -0.01973 0.01430 24 O -0.00430 -0.00057 -0.00294 25 O 0.00106 -0.00051 -0.00203 26 O 0.00296 0.01182 0.03073 27 O -0.00406 0.02719 0.02456 28 O -0.00793 0.01216 0.04416 29 O 0.00000 -0.00402 -0.33658 30 O -0.00011 -0.01938 0.39688 31 O -0.47287 0.00022 -0.66775 32 O 0.47284 0.00022 -0.66783 33 O -0.00049 0.00809 -0.00824 34 O -0.00048 -0.03625 0.46604 35 O -0.02230 -0.00637 -0.05944 36 O 0.02261 -0.00593 -0.05882 37 O -0.00433 -0.01637 0.03764 38 O 0.00208 0.01230 0.02121 39 O 0.00077 0.00620 -0.00900 40 O -0.00229 0.00700 -0.01002 41 O -0.00248 0.01181 0.03875 42 O -0.02262 -0.01463 -0.00485 43 O 0.02227 -0.01343 -0.00904 44 O 0.00003 0.00092 1.50205 45 O -0.00005 -0.00178 1.52244 46 O -0.00004 0.00243 1.52110 47 Ru -0.00004 -0.00246 1.65483 48 Ru 0.00022 -0.01291 -2.46378 49 Ru 0.00083 -0.00301 0.06341 50 Ru -0.00005 -0.03448 -0.28878 51 Ru -0.00135 0.00010 -0.00184 52 Ru -0.00170 0.04294 0.01953 53 Ru -0.00421 0.03795 0.04130 54 Ru 0.00137 -0.04218 -0.00911 55 Ru -0.00002 -0.00306 1.64327 56 Ru 0.00008 0.00189 -2.44620 57 Ru 0.00059 -0.01428 0.16516 58 Ru -0.00009 -0.03546 -0.31274 59 Ru 0.00035 -0.00032 0.00104 60 Ru 0.00099 -0.00133 -0.01080 61 Ru -0.00122 0.01238 -0.05341 62 Ru 0.00003 0.00497 1.64272 63 Ru 0.00014 0.00937 -2.46495 64 Ru 0.00034 0.00198 0.18041 65 Ru -0.00017 0.08588 -0.32465 66 Ru 0.00144 0.00181 0.00778 67 Ru -0.00145 -0.03637 0.00514 68 Ru 0.00125 0.03870 -0.02053 69 O -0.00541 -0.04082 0.07109 70 O -0.00325 0.05433 0.05579 71 Ni -0.00041 0.01683 0.05038 72 Ni -0.00032 -0.00434 0.04799 73 O 0.01442 0.01362 -0.01552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO 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 3.198179 -0.000725 20.137580 ( 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 0.000425 0.007069 23.417116 ( 0.0000, 0.0000, 0.0000) 9 O 3.196877 -0.002780 22.672382 ( 0.0000, 0.0000, 0.0000) 10 O 1.244850 1.540999 21.408799 ( 0.0000, 0.0000, 0.0000) 11 O 5.150508 1.541025 21.409655 ( 0.0000, 0.0000, 0.0000) 12 O -0.003424 -0.035047 25.823270 ( 0.0000, 0.0000, 0.0000) 13 O 4.411428 1.516831 24.764598 ( 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 3.197798 3.113377 20.160977 ( 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 0.000991 3.003834 23.385609 ( 0.0000, 0.0000, 0.0000) 23 O 3.196865 3.081975 22.604574 ( 0.0000, 0.0000, 0.0000) 24 O 1.230842 4.654407 21.432333 ( 0.0000, 0.0000, 0.0000) 25 O 5.164702 4.654494 21.432726 ( 0.0000, 0.0000, 0.0000) 26 O -0.002321 3.141702 25.814546 ( 0.0000, 0.0000, 0.0000) 27 O 4.512125 4.679655 24.420827 ( 0.0000, 0.0000, 0.0000) 28 O 1.885928 4.680158 24.426136 ( 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 3.197841 6.206131 20.160923 ( 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 0.001133 6.295717 23.356309 ( 0.0000, 0.0000, 0.0000) 38 O 3.197202 6.238464 22.596198 ( 0.0000, 0.0000, 0.0000) 39 O 1.244206 7.783012 21.405938 ( 0.0000, 0.0000, 0.0000) 40 O 5.151352 7.782744 21.406684 ( 0.0000, 0.0000, 0.0000) 41 O -0.006091 6.163865 25.971983 ( 0.0000, 0.0000, 0.0000) 42 O 4.424069 7.762400 24.735460 ( 0.0000, 0.0000, 0.0000) 43 O 1.970325 7.762654 24.737427 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000121 -0.001339 21.451220 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197667 1.555152 21.407228 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197405 -0.013631 24.555125 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000393 1.546458 24.758915 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000031 3.093619 21.444035 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197558 4.658684 21.446233 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000792 4.706169 24.703316 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000041 6.225136 21.422194 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197714 7.767265 21.406311 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000454 7.687977 24.779010 ( 0.0000, 0.0000, 0.0000) 69 O 3.208158 5.300220 26.563027 ( 0.0000, 0.0000, 0.0000) 70 O 3.207979 4.026007 26.560762 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199059 6.142432 24.578495 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198916 3.184816 24.588181 ( 0.0000, 0.0000, 2.8000) 73 O 1.983430 1.516737 24.767202 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:52:12 -2.84 +inf -521.918798 3 1 +3.5533 iter: 2 11:53:13 -3.38 -3.11 -522.471480 3 1 +2.8704 iter: 3 11:54:14 -3.51 -2.25 -521.909946 3 1 +3.4105 iter: 4 11:55:15 -4.12 -3.03 -521.912724 3 1 +3.4460 iter: 5 11:56:16 -4.76 -3.58 -521.912330 2 1 +3.4815 iter: 6 11:57:17 -5.10 -3.75 -521.912837 2 1 +3.4765 iter: 7 11:58:17 -5.53 -3.80 -521.912619 2 1 +3.4828 iter: 8 11:59:19 -5.47 -3.92 -521.912222 2 1 +3.4937 iter: 9 12:00:20 -5.30 -4.09 -521.914664 2 1 +3.4648 iter: 10 12:01:21 -5.75 -3.67 -521.912115 2 1 +3.4848 iter: 11 12:02:22 -6.09 -4.18 -521.912548 2 1 +3.4881 iter: 12 12:03:22 -6.53 -4.31 -521.912609 2 1 +3.4878 iter: 13 12:04:23 -6.85 -4.47 -521.912631 2 1 +3.4878 iter: 14 12:05:24 -7.13 -4.54 -521.912555 2 1 +3.4893 iter: 15 12:06:25 -7.38 -4.64 -521.912999 2 1 +3.4826 iter: 16 12:07:26 -7.26 -4.23 -521.912471 2 1 +3.4888 iter: 17 12:08:26 -7.41 -4.65 -521.912631 2 1 +3.4899 Converged after 17 iterations. Dipole moment: (-59.696635, -41.031976, -0.184483) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.488850) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002458) 1 O ( 0.000000, 0.000000, 0.025727) 2 O ( 0.000000, 0.000000, -0.012292) 3 O ( 0.000000, 0.000000, -0.012291) 4 O ( 0.000000, 0.000000, -0.006494) 5 O ( 0.000000, 0.000000, 0.002875) 6 O ( 0.000000, 0.000000, -0.001116) 7 O ( 0.000000, 0.000000, -0.001116) 8 O ( 0.000000, 0.000000, 0.001384) 9 O ( 0.000000, 0.000000, -0.014629) 10 O ( 0.000000, 0.000000, -0.000288) 11 O ( 0.000000, 0.000000, -0.000274) 12 O ( 0.000000, 0.000000, 0.027418) 13 O ( 0.000000, 0.000000, 0.004030) 14 O ( 0.000000, 0.000000, -0.003203) 15 O ( 0.000000, 0.000000, 0.023687) 16 O ( 0.000000, 0.000000, -0.011910) 17 O ( 0.000000, 0.000000, -0.011909) 18 O ( 0.000000, 0.000000, -0.003514) 19 O ( 0.000000, 0.000000, 0.002116) 20 O ( 0.000000, 0.000000, -0.001653) 21 O ( 0.000000, 0.000000, -0.001656) 22 O ( 0.000000, 0.000000, 0.003478) 23 O ( 0.000000, 0.000000, 0.008605) 24 O ( 0.000000, 0.000000, -0.001143) 25 O ( 0.000000, 0.000000, -0.001161) 26 O ( 0.000000, 0.000000, 0.010976) 27 O ( 0.000000, 0.000000, 0.024149) 28 O ( 0.000000, 0.000000, 0.024291) 29 O ( 0.000000, 0.000000, -0.003223) 30 O ( 0.000000, 0.000000, 0.023728) 31 O ( 0.000000, 0.000000, -0.012179) 32 O ( 0.000000, 0.000000, -0.012177) 33 O ( 0.000000, 0.000000, -0.004116) 34 O ( 0.000000, 0.000000, 0.002716) 35 O ( 0.000000, 0.000000, -0.001070) 36 O ( 0.000000, 0.000000, -0.001067) 37 O ( 0.000000, 0.000000, -0.007662) 38 O ( 0.000000, 0.000000, 0.004751) 39 O ( 0.000000, 0.000000, -0.000300) 40 O ( 0.000000, 0.000000, -0.000285) 41 O ( 0.000000, 0.000000, -0.010631) 42 O ( 0.000000, 0.000000, -0.008373) 43 O ( 0.000000, 0.000000, -0.008436) 44 O ( 0.000000, 0.000000, 0.144370) 45 O ( 0.000000, 0.000000, 0.140928) 46 O ( 0.000000, 0.000000, 0.141263) 47 Ru ( 0.000000, 0.000000, -0.186025) 48 Ru ( 0.000000, 0.000000, 0.599803) 49 Ru ( 0.000000, 0.000000, -0.097492) 50 Ru ( 0.000000, 0.000000, 0.043816) 51 Ru ( 0.000000, 0.000000, -0.044982) 52 Ru ( 0.000000, 0.000000, 0.045365) 53 Ru ( 0.000000, 0.000000, -0.516199) 54 Ru ( 0.000000, 0.000000, 0.232623) 55 Ru ( 0.000000, 0.000000, -0.185743) 56 Ru ( 0.000000, 0.000000, 0.558071) 57 Ru ( 0.000000, 0.000000, -0.071077) 58 Ru ( 0.000000, 0.000000, 0.041889) 59 Ru ( 0.000000, 0.000000, -0.037709) 60 Ru ( 0.000000, 0.000000, -0.167690) 61 Ru ( 0.000000, 0.000000, -0.251236) 62 Ru ( 0.000000, 0.000000, -0.179609) 63 Ru ( 0.000000, 0.000000, 0.599961) 64 Ru ( 0.000000, 0.000000, -0.070128) 65 Ru ( 0.000000, 0.000000, 0.032141) 66 Ru ( 0.000000, 0.000000, 0.004795) 67 Ru ( 0.000000, 0.000000, 0.039324) 68 Ru ( 0.000000, 0.000000, -0.035476) 69 O ( 0.000000, 0.000000, 0.328918) 70 O ( 0.000000, 0.000000, 0.330771) 71 Ni ( 0.000000, 0.000000, 0.685697) 72 Ni ( 0.000000, 0.000000, 0.883906) 73 O ( 0.000000, 0.000000, 0.003934) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.949023 Potential: -555.326610 External: +0.000000 XC: -389.775578 Entropy (-ST): -1.603381 Local: +24.042225 -------------------------- Free energy: -522.714321 Extrapolated: -521.912631 Dipole-layer corrected work functions: 5.646554, 6.206260 eV Spin contamination: 2.342136 electrons Fermi level: -5.92641 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05455 0.26090 -5.96676 0.19984 0 341 -5.98922 0.21736 -5.87709 0.12638 0 342 -5.97199 0.20401 -5.86064 0.11375 0 343 -5.96019 0.19455 -5.79793 0.07225 1 340 -6.08826 0.27820 -5.86833 0.11959 1 341 -6.07409 0.27137 -5.84597 0.10303 1 342 -6.03448 0.24888 -5.79244 0.06919 1 343 -5.93386 0.17287 -5.75480 0.05079 No gap Forces in eV/Ang: 0 O 0.00003 -0.00351 -0.31542 1 O -0.00028 0.00273 0.36359 2 O -0.47327 0.00009 -0.66724 3 O 0.47323 0.00012 -0.66728 4 O -0.00193 0.00479 -0.00758 5 O -0.00066 -0.00125 0.51194 6 O -0.01742 0.00120 -0.06584 7 O 0.01761 0.00076 -0.06542 8 O 0.00072 0.01328 0.01244 9 O -0.00181 -0.00073 -0.05228 10 O 0.00074 0.00796 0.00382 11 O -0.00044 0.00873 0.00316 12 O 0.00090 0.01208 -0.01100 13 O -0.00558 0.00856 -0.00522 14 O -0.00000 -0.00208 -0.32842 15 O -0.00009 0.02121 0.39676 16 O -0.46530 -0.00005 -0.66623 17 O 0.46533 -0.00009 -0.66622 18 O 0.00010 0.00986 0.00778 19 O -0.00066 -0.01212 0.52166 20 O -0.03749 -0.00206 -0.04381 21 O 0.03756 -0.00202 -0.04368 22 O -0.00269 0.04678 0.02254 23 O 0.00067 -0.02889 0.05211 24 O 0.00179 0.00031 0.00115 25 O -0.00462 -0.00088 0.00038 26 O -0.00009 0.02918 0.01653 27 O 0.07859 0.00076 0.04173 28 O -0.08838 -0.01529 0.06651 29 O -0.00003 -0.00432 -0.33663 30 O -0.00009 -0.02068 0.39452 31 O -0.47296 0.00033 -0.66868 32 O 0.47293 0.00033 -0.66875 33 O -0.00052 -0.00655 -0.00017 34 O -0.00047 -0.03577 0.46211 35 O -0.02114 -0.00525 -0.06207 36 O 0.02134 -0.00483 -0.06164 37 O -0.00307 -0.04656 0.03867 38 O -0.00070 0.02277 0.05762 39 O -0.00015 -0.00119 -0.00404 40 O -0.00064 0.00103 -0.00422 41 O 0.00139 0.00762 0.03044 42 O -0.02632 -0.00271 0.00341 43 O 0.02416 -0.00379 -0.00060 44 O 0.00003 0.00122 1.50184 45 O -0.00003 -0.00212 1.52203 46 O -0.00003 0.00239 1.52072 47 Ru -0.00003 -0.00198 1.65332 48 Ru 0.00014 -0.01164 -2.46676 49 Ru 0.00099 -0.00214 0.05872 50 Ru 0.00011 -0.03428 -0.28831 51 Ru -0.00158 0.00424 -0.02046 52 Ru -0.00107 0.02590 0.02631 53 Ru -0.00433 0.03013 0.03713 54 Ru 0.00151 -0.00686 0.01573 55 Ru -0.00002 -0.00299 1.64178 56 Ru 0.00001 0.00141 -2.44980 57 Ru 0.00029 -0.02275 0.15039 58 Ru 0.00013 -0.03672 -0.31449 59 Ru -0.00036 0.00743 0.00100 60 Ru 0.00212 -0.00035 -0.00320 61 Ru -0.00913 0.02054 -0.05240 62 Ru 0.00004 0.00438 1.64102 63 Ru 0.00011 0.00868 -2.46758 64 Ru 0.00030 0.01008 0.16501 65 Ru -0.00006 0.08770 -0.32487 66 Ru 0.00124 0.00033 0.01690 67 Ru -0.00018 -0.02338 0.01385 68 Ru 0.00044 0.00699 0.00055 69 O -0.00149 0.03679 0.05398 70 O -0.00168 -0.02385 0.02226 71 Ni -0.00314 0.00455 0.03353 72 Ni -0.00087 -0.01207 0.04333 73 O 0.00349 0.00849 -0.00893 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO 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 3.198075 -0.000645 20.137146 ( 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 -0.000131 0.007078 23.416984 ( 0.0000, 0.0000, 0.0000) 9 O 3.196730 -0.002909 22.672279 ( 0.0000, 0.0000, 0.0000) 10 O 1.244774 1.540772 21.408772 ( 0.0000, 0.0000, 0.0000) 11 O 5.150420 1.540817 21.409466 ( 0.0000, 0.0000, 0.0000) 12 O -0.003409 -0.034693 25.823152 ( 0.0000, 0.0000, 0.0000) 13 O 4.411167 1.517470 24.763876 ( 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 3.197704 3.112382 20.160251 ( 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 0.001006 3.005349 23.386104 ( 0.0000, 0.0000, 0.0000) 23 O 3.197197 3.082514 22.603899 ( 0.0000, 0.0000, 0.0000) 24 O 1.230706 4.654375 21.431770 ( 0.0000, 0.0000, 0.0000) 25 O 5.164712 4.654450 21.432144 ( 0.0000, 0.0000, 0.0000) 26 O -0.001991 3.141483 25.815260 ( 0.0000, 0.0000, 0.0000) 27 O 4.511035 4.681419 24.428846 ( 0.0000, 0.0000, 0.0000) 28 O 1.886369 4.681424 24.434317 ( 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 3.197756 6.207210 20.160016 ( 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 0.000846 6.296589 23.357106 ( 0.0000, 0.0000, 0.0000) 38 O 3.197385 6.237884 22.595079 ( 0.0000, 0.0000, 0.0000) 39 O 1.244235 7.783246 21.405378 ( 0.0000, 0.0000, 0.0000) 40 O 5.151066 7.782999 21.405956 ( 0.0000, 0.0000, 0.0000) 41 O -0.006404 6.165738 25.973155 ( 0.0000, 0.0000, 0.0000) 42 O 4.423488 7.762425 24.735358 ( 0.0000, 0.0000, 0.0000) 43 O 1.970870 7.762719 24.737207 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000064 -0.001477 21.451067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197557 1.555631 21.407399 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197378 -0.012485 24.556276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000343 1.546006 24.758522 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000014 3.093515 21.443889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197564 4.658602 21.444420 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000682 4.707143 24.702936 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000031 6.225327 21.422115 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197574 7.766844 21.406065 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000478 7.688953 24.778714 ( 0.0000, 0.0000, 0.0000) 69 O 3.207585 5.300066 26.573514 ( 0.0000, 0.0000, 0.0000) 70 O 3.207718 4.027447 26.570425 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198984 6.144942 24.580027 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198928 3.184744 24.589242 ( 0.0000, 0.0000, 2.8000) 73 O 1.983793 1.517325 24.766392 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:10:47 -3.15 +inf -521.975114 3 1 +3.2828 iter: 2 12:11:48 -2.93 -2.74 -525.935029 3 1 +3.9771 iter: 3 12:12:49 -2.93 -1.78 -521.948961 3 1 +3.3628 iter: 4 12:13:50 -3.46 -2.73 -521.915225 3 1 +3.4184 iter: 5 12:14:51 -4.00 -3.47 -521.916328 2 1 +3.4424 iter: 6 12:15:52 -4.51 -3.60 -521.914114 2 1 +3.4865 iter: 7 12:16:53 -5.03 -3.78 -521.913762 2 1 +3.4978 iter: 8 12:17:54 -5.42 -3.90 -521.914958 2 1 +3.4826 iter: 9 12:18:55 -5.88 -3.93 -521.914120 2 1 +3.4904 iter: 10 12:19:55 -6.02 -4.19 -521.914047 2 1 +3.4918 iter: 11 12:20:56 -5.97 -4.14 -521.915162 2 1 +3.4804 iter: 12 12:21:58 -6.19 -3.91 -521.914185 2 1 +3.4898 iter: 13 12:22:59 -6.65 -4.56 -521.914264 2 1 +3.4908 iter: 14 12:24:00 -7.13 -4.49 -521.914281 2 1 +3.4912 iter: 15 12:25:00 -7.22 -4.58 -521.914056 2 1 +3.4972 iter: 16 12:26:02 -7.46 -4.44 -521.914192 2 1 +3.4955 Converged after 16 iterations. Dipole moment: (-59.636311, -41.119705, -0.183959) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.493607) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002460) 1 O ( 0.000000, 0.000000, 0.025673) 2 O ( 0.000000, 0.000000, -0.012285) 3 O ( 0.000000, 0.000000, -0.012282) 4 O ( 0.000000, 0.000000, -0.006505) 5 O ( 0.000000, 0.000000, 0.002832) 6 O ( 0.000000, 0.000000, -0.001106) 7 O ( 0.000000, 0.000000, -0.001109) 8 O ( 0.000000, 0.000000, 0.001766) 9 O ( 0.000000, 0.000000, -0.014656) 10 O ( 0.000000, 0.000000, -0.000303) 11 O ( 0.000000, 0.000000, -0.000287) 12 O ( 0.000000, 0.000000, 0.026699) 13 O ( 0.000000, 0.000000, 0.003964) 14 O ( 0.000000, 0.000000, -0.003158) 15 O ( 0.000000, 0.000000, 0.023652) 16 O ( 0.000000, 0.000000, -0.011888) 17 O ( 0.000000, 0.000000, -0.011887) 18 O ( 0.000000, 0.000000, -0.003402) 19 O ( 0.000000, 0.000000, 0.002090) 20 O ( 0.000000, 0.000000, -0.001667) 21 O ( 0.000000, 0.000000, -0.001669) 22 O ( 0.000000, 0.000000, 0.003606) 23 O ( 0.000000, 0.000000, 0.009401) 24 O ( 0.000000, 0.000000, -0.001132) 25 O ( 0.000000, 0.000000, -0.001147) 26 O ( 0.000000, 0.000000, 0.010881) 27 O ( 0.000000, 0.000000, 0.024824) 28 O ( 0.000000, 0.000000, 0.024930) 29 O ( 0.000000, 0.000000, -0.003179) 30 O ( 0.000000, 0.000000, 0.023698) 31 O ( 0.000000, 0.000000, -0.012173) 32 O ( 0.000000, 0.000000, -0.012171) 33 O ( 0.000000, 0.000000, -0.004012) 34 O ( 0.000000, 0.000000, 0.002722) 35 O ( 0.000000, 0.000000, -0.001063) 36 O ( 0.000000, 0.000000, -0.001063) 37 O ( 0.000000, 0.000000, -0.007629) 38 O ( 0.000000, 0.000000, 0.005287) 39 O ( 0.000000, 0.000000, -0.000294) 40 O ( 0.000000, 0.000000, -0.000279) 41 O ( 0.000000, 0.000000, -0.011808) 42 O ( 0.000000, 0.000000, -0.008340) 43 O ( 0.000000, 0.000000, -0.008468) 44 O ( 0.000000, 0.000000, 0.143917) 45 O ( 0.000000, 0.000000, 0.140517) 46 O ( 0.000000, 0.000000, 0.140859) 47 Ru ( 0.000000, 0.000000, -0.187148) 48 Ru ( 0.000000, 0.000000, 0.599674) 49 Ru ( 0.000000, 0.000000, -0.097351) 50 Ru ( 0.000000, 0.000000, 0.044067) 51 Ru ( 0.000000, 0.000000, -0.044603) 52 Ru ( 0.000000, 0.000000, 0.044829) 53 Ru ( 0.000000, 0.000000, -0.514244) 54 Ru ( 0.000000, 0.000000, 0.231734) 55 Ru ( 0.000000, 0.000000, -0.186324) 56 Ru ( 0.000000, 0.000000, 0.558412) 57 Ru ( 0.000000, 0.000000, -0.071335) 58 Ru ( 0.000000, 0.000000, 0.041978) 59 Ru ( 0.000000, 0.000000, -0.037656) 60 Ru ( 0.000000, 0.000000, -0.163602) 61 Ru ( 0.000000, 0.000000, -0.249965) 62 Ru ( 0.000000, 0.000000, -0.180124) 63 Ru ( 0.000000, 0.000000, 0.599791) 64 Ru ( 0.000000, 0.000000, -0.070317) 65 Ru ( 0.000000, 0.000000, 0.032129) 66 Ru ( 0.000000, 0.000000, 0.005623) 67 Ru ( 0.000000, 0.000000, 0.038168) 68 Ru ( 0.000000, 0.000000, -0.040654) 69 O ( 0.000000, 0.000000, 0.330918) 70 O ( 0.000000, 0.000000, 0.332589) 71 Ni ( 0.000000, 0.000000, 0.682679) 72 Ni ( 0.000000, 0.000000, 0.885165) 73 O ( 0.000000, 0.000000, 0.003828) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.865556 Potential: -555.271086 External: +0.000000 XC: -389.750733 Entropy (-ST): -1.603463 Local: +24.043803 -------------------------- Free energy: -522.715923 Extrapolated: -521.914192 Dipole-layer corrected work functions: 5.645656, 6.203772 eV Spin contamination: 2.339493 electrons Fermi level: -5.92471 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05431 0.26172 -5.96519 0.19995 0 341 -5.98803 0.21774 -5.87571 0.12663 0 342 -5.97075 0.20437 -5.85899 0.11379 0 343 -5.95872 0.19474 -5.79642 0.07235 1 340 -6.08670 0.27826 -5.86642 0.11942 1 341 -6.07227 0.27130 -5.84358 0.10253 1 342 -6.03217 0.24849 -5.79115 0.06941 1 343 -5.93237 0.17304 -5.75204 0.05033 No gap Forces in eV/Ang: 0 O 0.00002 -0.00423 -0.31332 1 O -0.00026 0.00241 0.36350 2 O -0.47365 -0.00020 -0.66590 3 O 0.47362 -0.00019 -0.66592 4 O -0.00205 0.00577 0.00481 5 O -0.00069 -0.00088 0.50992 6 O -0.01670 0.00072 -0.06646 7 O 0.01683 0.00031 -0.06627 8 O 0.00390 0.01437 0.01098 9 O -0.00202 0.00281 -0.03873 10 O -0.00166 0.01337 0.00792 11 O 0.00171 0.01393 0.00741 12 O 0.00117 0.00805 -0.01292 13 O 0.00658 0.00900 0.00189 14 O -0.00003 -0.00202 -0.32589 15 O -0.00004 0.02151 0.39618 16 O -0.46589 0.00022 -0.66489 17 O 0.46593 0.00018 -0.66487 18 O 0.00061 0.02524 0.01763 19 O -0.00072 -0.01413 0.52109 20 O -0.03876 -0.00201 -0.04104 21 O 0.03876 -0.00195 -0.04117 22 O -0.00455 0.03773 0.01150 23 O -0.00168 -0.01429 0.06507 24 O 0.00522 0.00182 0.00584 25 O -0.00562 0.00064 0.00420 26 O -0.00234 0.02462 -0.00384 27 O 0.07463 -0.02004 0.02122 28 O -0.05972 -0.01652 0.01857 29 O -0.00007 -0.00409 -0.33439 30 O -0.00005 -0.02082 0.39359 31 O -0.47354 0.00034 -0.66734 32 O 0.47351 0.00035 -0.66739 33 O -0.00020 -0.01870 0.00901 34 O -0.00045 -0.03597 0.46207 35 O -0.02058 -0.00465 -0.06296 36 O 0.02072 -0.00428 -0.06271 37 O -0.00049 -0.05416 0.01537 38 O -0.00278 0.01149 0.06476 39 O -0.00218 -0.00586 0.00162 40 O 0.00174 -0.00359 0.00163 41 O 0.00487 0.01076 0.00928 42 O -0.01460 0.00681 0.00602 43 O 0.01050 0.00436 0.00247 44 O 0.00003 0.00097 1.50343 45 O -0.00002 -0.00218 1.52347 46 O -0.00003 0.00262 1.52221 47 Ru -0.00003 -0.00258 1.65637 48 Ru 0.00010 -0.01201 -2.46316 49 Ru 0.00105 -0.00189 0.05891 50 Ru 0.00021 -0.03405 -0.28592 51 Ru -0.00082 0.00702 -0.02257 52 Ru -0.00035 -0.00068 0.01979 53 Ru -0.00260 0.00845 -0.00409 54 Ru 0.00004 0.04088 0.02254 55 Ru -0.00003 -0.00289 1.64493 56 Ru -0.00004 0.00213 -2.44652 57 Ru 0.00010 -0.02642 0.14541 58 Ru 0.00022 -0.03631 -0.31232 59 Ru -0.00070 0.01124 0.00554 60 Ru 0.00130 0.00171 0.02629 61 Ru -0.01102 0.01725 -0.00723 62 Ru 0.00004 0.00487 1.64426 63 Ru 0.00009 0.00841 -2.46417 64 Ru 0.00020 0.01402 0.15804 65 Ru 0.00001 0.08765 -0.32288 66 Ru 0.00007 0.00068 0.01782 67 Ru 0.00024 -0.00296 0.01390 68 Ru -0.00113 -0.02320 0.01496 69 O -0.00035 0.06150 0.05013 70 O 0.00006 -0.04601 0.02151 71 Ni -0.00526 -0.01171 0.03100 72 Ni -0.00132 -0.00091 0.04228 73 O -0.00989 0.00913 -0.00272 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O Ru RuO 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 3.197976 -0.000497 20.136959 ( 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 -0.000387 0.007363 23.417119 ( 0.0000, 0.0000, 0.0000) 9 O 3.196603 -0.002948 22.671410 ( 0.0000, 0.0000, 0.0000) 10 O 1.244700 1.540888 21.408910 ( 0.0000, 0.0000, 0.0000) 11 O 5.150398 1.540959 21.409498 ( 0.0000, 0.0000, 0.0000) 12 O -0.003379 -0.034316 25.822801 ( 0.0000, 0.0000, 0.0000) 13 O 4.411134 1.517951 24.763502 ( 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 3.197663 3.112274 20.160161 ( 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 0.000922 3.006972 23.386587 ( 0.0000, 0.0000, 0.0000) 23 O 3.197360 3.082495 22.604682 ( 0.0000, 0.0000, 0.0000) 24 O 1.230715 4.654391 21.431555 ( 0.0000, 0.0000, 0.0000) 25 O 5.164614 4.654431 21.431880 ( 0.0000, 0.0000, 0.0000) 26 O -0.001844 3.141862 25.815683 ( 0.0000, 0.0000, 0.0000) 27 O 4.511966 4.682079 24.433981 ( 0.0000, 0.0000, 0.0000) 28 O 1.885419 4.681946 24.439375 ( 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 3.197701 6.207486 20.159654 ( 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 0.000675 6.296022 23.357871 ( 0.0000, 0.0000, 0.0000) 38 O 3.197442 6.237801 22.595679 ( 0.0000, 0.0000, 0.0000) 39 O 1.244214 7.783280 21.405080 ( 0.0000, 0.0000, 0.0000) 40 O 5.150923 7.783091 21.405557 ( 0.0000, 0.0000, 0.0000) 41 O -0.006496 6.167008 25.974096 ( 0.0000, 0.0000, 0.0000) 42 O 4.422889 7.762607 24.735428 ( 0.0000, 0.0000, 0.0000) 43 O 1.971369 7.762881 24.737151 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000188 -0.001423 21.450577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197482 1.556033 21.407942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197302 -0.011577 24.556963 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000304 1.546301 24.758635 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000050 3.093687 21.443903 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197592 4.658576 21.443812 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000417 4.708072 24.702318 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000065 6.225411 21.422404 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197492 7.766459 21.406219 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000507 7.689260 24.778742 ( 0.0000, 0.0000, 0.0000) 69 O 3.207233 5.300507 26.580791 ( 0.0000, 0.0000, 0.0000) 70 O 3.207562 4.028101 26.576658 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198835 6.146132 24.581352 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198907 3.184654 24.590558 ( 0.0000, 0.0000, 2.8000) 73 O 1.983830 1.517777 24.765871 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:28:23 -3.50 +inf -521.920318 3 1 +3.4727 iter: 2 12:29:24 -4.04 -3.44 -522.006017 3 1 +3.8362 iter: 3 12:30:25 -4.19 -2.58 -521.919098 3 1 +3.5360 iter: 4 12:31:26 -4.75 -3.36 -521.916135 3 1 +3.5159 iter: 5 12:32:27 -5.42 -4.00 -521.915156 2 1 +3.5209 iter: 6 12:33:28 -5.62 -3.88 -521.915915 2 1 +3.5084 iter: 7 12:34:29 -6.08 -4.17 -521.916172 2 1 +3.5000 iter: 8 12:35:30 -6.44 -4.11 -521.915571 2 1 +3.5080 iter: 9 12:36:30 -6.40 -4.27 -521.915478 2 1 +3.5138 iter: 10 12:37:31 -6.35 -4.18 -521.916151 2 1 +3.5012 iter: 11 12:38:33 -6.50 -4.16 -521.915610 2 1 +3.5068 iter: 12 12:39:33 -6.96 -4.59 -521.915857 2 1 +3.5058 iter: 13 12:40:35 -7.10 -4.67 -521.915690 2 1 +3.5078 iter: 14 12:41:35 -7.54 -4.74 -521.915812 2 1 +3.5064 Converged after 14 iterations. Dipole moment: (-59.593851, -41.241729, -0.184683) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.505934) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002484) 1 O ( 0.000000, 0.000000, 0.025699) 2 O ( 0.000000, 0.000000, -0.012412) 3 O ( 0.000000, 0.000000, -0.012409) 4 O ( 0.000000, 0.000000, -0.006534) 5 O ( 0.000000, 0.000000, 0.002813) 6 O ( 0.000000, 0.000000, -0.001103) 7 O ( 0.000000, 0.000000, -0.001107) 8 O ( 0.000000, 0.000000, 0.002091) 9 O ( 0.000000, 0.000000, -0.014579) 10 O ( 0.000000, 0.000000, -0.000321) 11 O ( 0.000000, 0.000000, -0.000304) 12 O ( 0.000000, 0.000000, 0.026556) 13 O ( 0.000000, 0.000000, 0.003865) 14 O ( 0.000000, 0.000000, -0.003147) 15 O ( 0.000000, 0.000000, 0.023669) 16 O ( 0.000000, 0.000000, -0.012000) 17 O ( 0.000000, 0.000000, -0.011998) 18 O ( 0.000000, 0.000000, -0.003351) 19 O ( 0.000000, 0.000000, 0.002085) 20 O ( 0.000000, 0.000000, -0.001688) 21 O ( 0.000000, 0.000000, -0.001689) 22 O ( 0.000000, 0.000000, 0.003657) 23 O ( 0.000000, 0.000000, 0.009987) 24 O ( 0.000000, 0.000000, -0.001098) 25 O ( 0.000000, 0.000000, -0.001113) 26 O ( 0.000000, 0.000000, 0.011690) 27 O ( 0.000000, 0.000000, 0.025268) 28 O ( 0.000000, 0.000000, 0.025400) 29 O ( 0.000000, 0.000000, -0.003175) 30 O ( 0.000000, 0.000000, 0.023720) 31 O ( 0.000000, 0.000000, -0.012297) 32 O ( 0.000000, 0.000000, -0.012294) 33 O ( 0.000000, 0.000000, -0.003972) 34 O ( 0.000000, 0.000000, 0.002734) 35 O ( 0.000000, 0.000000, -0.001060) 36 O ( 0.000000, 0.000000, -0.001061) 37 O ( 0.000000, 0.000000, -0.007719) 38 O ( 0.000000, 0.000000, 0.005664) 39 O ( 0.000000, 0.000000, -0.000293) 40 O ( 0.000000, 0.000000, -0.000278) 41 O ( 0.000000, 0.000000, -0.012173) 42 O ( 0.000000, 0.000000, -0.008467) 43 O ( 0.000000, 0.000000, -0.008586) 44 O ( 0.000000, 0.000000, 0.144927) 45 O ( 0.000000, 0.000000, 0.141587) 46 O ( 0.000000, 0.000000, 0.141931) 47 Ru ( 0.000000, 0.000000, -0.188469) 48 Ru ( 0.000000, 0.000000, 0.601971) 49 Ru ( 0.000000, 0.000000, -0.097655) 50 Ru ( 0.000000, 0.000000, 0.044335) 51 Ru ( 0.000000, 0.000000, -0.044460) 52 Ru ( 0.000000, 0.000000, 0.044784) 53 Ru ( 0.000000, 0.000000, -0.515984) 54 Ru ( 0.000000, 0.000000, 0.233723) 55 Ru ( 0.000000, 0.000000, -0.187268) 56 Ru ( 0.000000, 0.000000, 0.561207) 57 Ru ( 0.000000, 0.000000, -0.071849) 58 Ru ( 0.000000, 0.000000, 0.042115) 59 Ru ( 0.000000, 0.000000, -0.037977) 60 Ru ( 0.000000, 0.000000, -0.160880) 61 Ru ( 0.000000, 0.000000, -0.248167) 62 Ru ( 0.000000, 0.000000, -0.180926) 63 Ru ( 0.000000, 0.000000, 0.602051) 64 Ru ( 0.000000, 0.000000, -0.070790) 65 Ru ( 0.000000, 0.000000, 0.032120) 66 Ru ( 0.000000, 0.000000, 0.006097) 67 Ru ( 0.000000, 0.000000, 0.037638) 68 Ru ( 0.000000, 0.000000, -0.044691) 69 O ( 0.000000, 0.000000, 0.331904) 70 O ( 0.000000, 0.000000, 0.333542) 71 Ni ( 0.000000, 0.000000, 0.683422) 72 Ni ( 0.000000, 0.000000, 0.889198) 73 O ( 0.000000, 0.000000, 0.003737) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.745597 Potential: -555.187182 External: +0.000000 XC: -389.719978 Entropy (-ST): -1.602592 Local: +24.047048 -------------------------- Free energy: -522.717107 Extrapolated: -521.915812 Dipole-layer corrected work functions: 5.645551, 6.205862 eV Spin contamination: 2.345675 electrons Fermi level: -5.92571 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05632 0.26229 -5.96619 0.19995 0 341 -5.98958 0.21815 -5.87712 0.12696 0 342 -5.97231 0.20481 -5.86002 0.11381 0 343 -5.96016 0.19510 -5.79739 0.07234 1 340 -6.08818 0.27848 -5.86730 0.11933 1 341 -6.07364 0.27149 -5.84398 0.10212 1 342 -6.03319 0.24851 -5.79179 0.06922 1 343 -5.93322 0.17292 -5.75156 0.04971 No gap Forces in eV/Ang: 0 O 0.00001 -0.00442 -0.31435 1 O -0.00023 0.00237 0.36274 2 O -0.47310 -0.00021 -0.66638 3 O 0.47308 -0.00019 -0.66640 4 O -0.00200 0.00476 0.01040 5 O -0.00080 -0.00025 0.50685 6 O -0.01631 0.00086 -0.06730 7 O 0.01640 0.00055 -0.06726 8 O 0.00410 0.01269 0.00443 9 O -0.00228 0.00485 -0.01614 10 O -0.00293 0.01509 0.01035 11 O 0.00223 0.01473 0.00974 12 O 0.00104 0.00472 -0.00924 13 O 0.00837 0.00830 0.00646 14 O -0.00004 -0.00196 -0.32699 15 O -0.00001 0.02146 0.39574 16 O -0.46553 0.00022 -0.66538 17 O 0.46558 0.00018 -0.66535 18 O 0.00068 0.02444 0.01982 19 O -0.00065 -0.01465 0.52077 20 O -0.03845 -0.00216 -0.04202 21 O 0.03840 -0.00211 -0.04226 22 O -0.00480 0.02212 0.00143 23 O -0.00239 -0.00115 0.05567 24 O 0.00746 0.00312 0.00857 25 O -0.00676 0.00261 0.00674 26 O -0.00206 0.01513 -0.00595 27 O 0.02137 -0.01930 -0.00177 28 O -0.01120 -0.01176 -0.00645 29 O -0.00008 -0.00399 -0.33550 30 O -0.00002 -0.02083 0.39278 31 O -0.47305 0.00033 -0.66780 32 O 0.47302 0.00035 -0.66784 33 O 0.00013 -0.01920 0.01576 34 O -0.00048 -0.03619 0.46372 35 O -0.02022 -0.00438 -0.06397 36 O 0.02031 -0.00409 -0.06390 37 O 0.00034 -0.04223 -0.00170 38 O -0.00278 0.00268 0.05471 39 O -0.00327 -0.00734 0.00648 40 O 0.00226 -0.00546 0.00644 41 O 0.00701 0.01485 0.00353 42 O -0.00381 0.00685 0.00562 43 O -0.00136 0.00498 0.00316 44 O 0.00002 0.00096 1.50420 45 O -0.00001 -0.00200 1.52432 46 O -0.00003 0.00235 1.52301 47 Ru -0.00003 -0.00265 1.65415 48 Ru 0.00007 -0.01216 -2.46351 49 Ru 0.00099 -0.00130 0.06109 50 Ru 0.00030 -0.03323 -0.28691 51 Ru -0.00001 0.00740 -0.01213 52 Ru 0.00024 -0.00781 0.01038 53 Ru -0.00055 -0.00793 -0.03327 54 Ru -0.00125 0.05174 0.02296 55 Ru -0.00003 -0.00270 1.64285 56 Ru -0.00007 0.00230 -2.44719 57 Ru -0.00006 -0.02781 0.14536 58 Ru 0.00027 -0.03592 -0.31268 59 Ru -0.00046 0.01113 0.00493 60 Ru 0.00033 0.00290 0.04991 61 Ru -0.00200 0.01056 0.04141 62 Ru 0.00004 0.00477 1.64221 63 Ru 0.00007 0.00845 -2.46451 64 Ru 0.00007 0.01556 0.15561 65 Ru 0.00009 0.08661 -0.32360 66 Ru -0.00080 0.00061 0.00867 67 Ru 0.00047 0.00343 0.01085 68 Ru -0.00278 -0.02873 0.02345 69 O -0.00095 0.02932 0.03725 70 O -0.00220 -0.01517 0.03035 71 Ni -0.00423 -0.01996 0.03275 72 Ni -0.00198 0.00774 0.04218 73 O -0.01266 0.00881 0.00198 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O O Ru RuO 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 3.197778 -0.000196 20.136908 ( 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 -0.000756 0.008041 23.417241 ( 0.0000, 0.0000, 0.0000) 9 O 3.196353 -0.002906 22.670282 ( 0.0000, 0.0000, 0.0000) 10 O 1.244513 1.541271 21.409259 ( 0.0000, 0.0000, 0.0000) 11 O 5.150391 1.541350 21.409645 ( 0.0000, 0.0000, 0.0000) 12 O -0.003306 -0.033709 25.822215 ( 0.0000, 0.0000, 0.0000) 13 O 4.411097 1.519162 24.762870 ( 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 3.197599 3.112336 20.160304 ( 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 0.000734 3.009868 23.387351 ( 0.0000, 0.0000, 0.0000) 23 O 3.197614 3.082775 22.606576 ( 0.0000, 0.0000, 0.0000) 24 O 1.230808 4.654485 21.431330 ( 0.0000, 0.0000, 0.0000) 25 O 5.164406 4.654495 21.431580 ( 0.0000, 0.0000, 0.0000) 26 O -0.001593 3.142422 25.816432 ( 0.0000, 0.0000, 0.0000) 27 O 4.512034 4.682961 24.442079 ( 0.0000, 0.0000, 0.0000) 28 O 1.885365 4.682732 24.447346 ( 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 3.197622 6.207762 20.159350 ( 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 0.000377 6.294752 23.358920 ( 0.0000, 0.0000, 0.0000) 38 O 3.197514 6.237425 22.597088 ( 0.0000, 0.0000, 0.0000) 39 O 1.244131 7.783271 21.404665 ( 0.0000, 0.0000, 0.0000) 40 O 5.150705 7.783188 21.404971 ( 0.0000, 0.0000, 0.0000) 41 O -0.006532 6.169563 25.975700 ( 0.0000, 0.0000, 0.0000) 42 O 4.421954 7.762762 24.735466 ( 0.0000, 0.0000, 0.0000) 43 O 1.972050 7.762998 24.736911 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000380 -0.001231 21.449783 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197365 1.556518 21.408846 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197199 -0.010340 24.557062 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000295 1.547555 24.759116 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000116 3.094111 21.444050 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197630 4.658549 21.443940 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000112 4.709649 24.702979 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000153 6.225579 21.422838 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197359 7.765976 21.406532 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000624 7.689415 24.779214 ( 0.0000, 0.0000, 0.0000) 69 O 3.206564 5.301116 26.593107 ( 0.0000, 0.0000, 0.0000) 70 O 3.207154 4.029467 26.587461 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198555 6.147951 24.585007 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198837 3.184928 24.594077 ( 0.0000, 0.0000, 2.8000) 73 O 1.983780 1.518934 24.764970 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:43:55 -3.06 +inf -521.940028 3 1 +3.7134 iter: 2 12:44:57 -2.93 -2.82 -525.483986 2 1 +2.5027 iter: 3 12:45:58 -2.92 -1.84 -521.859379 3 1 +3.1011 iter: 4 12:47:00 -3.67 -3.21 -521.903846 2 1 +3.3753 iter: 5 12:48:01 -3.94 -3.56 -521.912853 3 1 +3.4766 iter: 6 12:49:02 -4.35 -3.65 -521.915276 3 1 +3.5220 iter: 7 12:50:03 -4.84 -3.61 -521.917231 2 1 +3.5033 iter: 8 12:51:04 -5.38 -3.84 -521.916347 2 1 +3.5087 iter: 9 12:52:05 -5.78 -4.02 -521.916469 2 1 +3.5173 iter: 10 12:53:06 -5.92 -4.12 -521.917218 2 1 +3.5046 iter: 11 12:54:07 -6.24 -3.99 -521.916160 2 1 +3.5164 iter: 12 12:55:08 -6.35 -4.14 -521.916527 2 1 +3.5168 iter: 13 12:56:10 -6.42 -4.27 -521.917015 2 1 +3.5077 iter: 14 12:57:11 -6.48 -4.10 -521.916361 2 1 +3.5161 iter: 15 12:58:12 -6.63 -4.48 -521.916474 2 1 +3.5178 iter: 16 12:59:13 -7.16 -4.64 -521.916611 2 1 +3.5157 iter: 17 13:00:14 -7.52 -4.79 -521.916457 2 1 +3.5177 Converged after 17 iterations. Dipole moment: (-59.531776, -41.460391, -0.183736) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.514486) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002473) 1 O ( 0.000000, 0.000000, 0.025763) 2 O ( 0.000000, 0.000000, -0.012306) 3 O ( 0.000000, 0.000000, -0.012303) 4 O ( 0.000000, 0.000000, -0.006576) 5 O ( 0.000000, 0.000000, 0.002736) 6 O ( 0.000000, 0.000000, -0.001099) 7 O ( 0.000000, 0.000000, -0.001104) 8 O ( 0.000000, 0.000000, 0.002530) 9 O ( 0.000000, 0.000000, -0.014325) 10 O ( 0.000000, 0.000000, -0.000339) 11 O ( 0.000000, 0.000000, -0.000322) 12 O ( 0.000000, 0.000000, 0.025869) 13 O ( 0.000000, 0.000000, 0.003649) 14 O ( 0.000000, 0.000000, -0.003104) 15 O ( 0.000000, 0.000000, 0.023736) 16 O ( 0.000000, 0.000000, -0.011892) 17 O ( 0.000000, 0.000000, -0.011890) 18 O ( 0.000000, 0.000000, -0.003377) 19 O ( 0.000000, 0.000000, 0.002056) 20 O ( 0.000000, 0.000000, -0.001698) 21 O ( 0.000000, 0.000000, -0.001697) 22 O ( 0.000000, 0.000000, 0.003731) 23 O ( 0.000000, 0.000000, 0.010869) 24 O ( 0.000000, 0.000000, -0.001069) 25 O ( 0.000000, 0.000000, -0.001083) 26 O ( 0.000000, 0.000000, 0.012119) 27 O ( 0.000000, 0.000000, 0.025593) 28 O ( 0.000000, 0.000000, 0.025800) 29 O ( 0.000000, 0.000000, -0.003130) 30 O ( 0.000000, 0.000000, 0.023799) 31 O ( 0.000000, 0.000000, -0.012190) 32 O ( 0.000000, 0.000000, -0.012187) 33 O ( 0.000000, 0.000000, -0.004001) 34 O ( 0.000000, 0.000000, 0.002719) 35 O ( 0.000000, 0.000000, -0.001055) 36 O ( 0.000000, 0.000000, -0.001058) 37 O ( 0.000000, 0.000000, -0.007740) 38 O ( 0.000000, 0.000000, 0.006329) 39 O ( 0.000000, 0.000000, -0.000293) 40 O ( 0.000000, 0.000000, -0.000279) 41 O ( 0.000000, 0.000000, -0.012890) 42 O ( 0.000000, 0.000000, -0.008606) 43 O ( 0.000000, 0.000000, -0.008682) 44 O ( 0.000000, 0.000000, 0.144183) 45 O ( 0.000000, 0.000000, 0.140917) 46 O ( 0.000000, 0.000000, 0.141266) 47 Ru ( 0.000000, 0.000000, -0.187762) 48 Ru ( 0.000000, 0.000000, 0.600241) 49 Ru ( 0.000000, 0.000000, -0.097671) 50 Ru ( 0.000000, 0.000000, 0.044360) 51 Ru ( 0.000000, 0.000000, -0.044109) 52 Ru ( 0.000000, 0.000000, 0.045161) 53 Ru ( 0.000000, 0.000000, -0.516723) 54 Ru ( 0.000000, 0.000000, 0.234004) 55 Ru ( 0.000000, 0.000000, -0.186228) 56 Ru ( 0.000000, 0.000000, 0.559883) 57 Ru ( 0.000000, 0.000000, -0.072008) 58 Ru ( 0.000000, 0.000000, 0.042046) 59 Ru ( 0.000000, 0.000000, -0.038094) 60 Ru ( 0.000000, 0.000000, -0.158409) 61 Ru ( 0.000000, 0.000000, -0.246035) 62 Ru ( 0.000000, 0.000000, -0.179821) 63 Ru ( 0.000000, 0.000000, 0.600378) 64 Ru ( 0.000000, 0.000000, -0.070876) 65 Ru ( 0.000000, 0.000000, 0.031894) 66 Ru ( 0.000000, 0.000000, 0.006869) 67 Ru ( 0.000000, 0.000000, 0.037564) 68 Ru ( 0.000000, 0.000000, -0.049984) 69 O ( 0.000000, 0.000000, 0.332979) 70 O ( 0.000000, 0.000000, 0.334533) 71 Ni ( 0.000000, 0.000000, 0.685402) 72 Ni ( 0.000000, 0.000000, 0.894325) 73 O ( 0.000000, 0.000000, 0.003557) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.398899 Potential: -554.925880 External: +0.000000 XC: -389.645675 Entropy (-ST): -1.602884 Local: +24.057641 -------------------------- Free energy: -522.717898 Extrapolated: -521.916457 Dipole-layer corrected work functions: 5.645953, 6.203391 eV Spin contamination: 2.342540 electrons Fermi level: -5.92467 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05671 0.26308 -5.96508 0.19989 0 341 -5.98903 0.21852 -5.87566 0.12662 0 342 -5.97169 0.20514 -5.85921 0.11398 0 343 -5.95906 0.19505 -5.79626 0.07228 1 340 -6.08756 0.27867 -5.86595 0.11909 1 341 -6.07266 0.27152 -5.84212 0.10153 1 342 -6.03215 0.24850 -5.79073 0.06920 1 343 -5.93191 0.17269 -5.74960 0.04932 No gap Forces in eV/Ang: 0 O -0.00000 -0.00462 -0.31435 1 O -0.00013 0.00227 0.36264 2 O -0.47304 -0.00030 -0.66637 3 O 0.47303 -0.00029 -0.66637 4 O -0.00134 0.00204 0.01860 5 O -0.00095 0.00085 0.50190 6 O -0.01667 0.00102 -0.06746 7 O 0.01668 0.00089 -0.06769 8 O 0.00476 0.01031 -0.00354 9 O -0.00182 0.00503 0.00060 10 O -0.00498 0.01481 0.01054 11 O 0.00374 0.01383 0.01045 12 O 0.00021 0.00043 -0.00357 13 O 0.01056 -0.00112 0.01496 14 O -0.00006 -0.00144 -0.32670 15 O 0.00003 0.02124 0.39601 16 O -0.46568 0.00022 -0.66540 17 O 0.46575 0.00018 -0.66536 18 O 0.00109 0.02404 0.02034 19 O -0.00063 -0.01503 0.52183 20 O -0.03908 -0.00231 -0.04225 21 O 0.03899 -0.00225 -0.04270 22 O -0.00356 -0.00650 -0.01026 23 O -0.00393 0.00984 0.03806 24 O 0.00832 0.00540 0.01214 25 O -0.00643 0.00532 0.00996 26 O -0.00248 0.00744 -0.00220 27 O -0.02023 -0.01132 -0.03994 28 O 0.01588 0.00273 -0.02937 29 O -0.00010 -0.00406 -0.33513 30 O 0.00003 -0.02072 0.39262 31 O -0.47302 0.00041 -0.66779 32 O 0.47300 0.00043 -0.66782 33 O 0.00078 -0.02484 0.02503 34 O -0.00057 -0.03593 0.46628 35 O -0.02068 -0.00386 -0.06416 36 O 0.02068 -0.00375 -0.06437 37 O 0.00204 -0.03028 -0.02018 38 O -0.00313 -0.00284 0.05120 39 O -0.00562 -0.00683 0.01237 40 O 0.00419 -0.00600 0.01246 41 O 0.00909 0.00858 0.00191 42 O 0.01612 0.01487 0.00555 43 O -0.02228 0.01423 0.00592 44 O 0.00002 0.00096 1.50457 45 O 0.00001 -0.00193 1.52462 46 O -0.00002 0.00206 1.52323 47 Ru -0.00003 -0.00275 1.65529 48 Ru 0.00002 -0.01254 -2.46457 49 Ru 0.00082 -0.00028 0.06513 50 Ru 0.00042 -0.03216 -0.28780 51 Ru 0.00122 0.00735 0.00187 52 Ru 0.00042 -0.00849 0.00195 53 Ru 0.00062 -0.02254 -0.05053 54 Ru -0.00243 0.03995 0.00449 55 Ru -0.00003 -0.00269 1.64417 56 Ru -0.00011 0.00255 -2.44869 57 Ru -0.00023 -0.02808 0.14802 58 Ru 0.00032 -0.03535 -0.31229 59 Ru -0.00046 0.01167 0.00201 60 Ru -0.00114 0.00324 0.06400 61 Ru 0.00513 0.00676 0.05871 62 Ru 0.00003 0.00490 1.64355 63 Ru 0.00003 0.00868 -2.46559 64 Ru -0.00009 0.01637 0.15431 65 Ru 0.00022 0.08468 -0.32423 66 Ru -0.00113 -0.00272 -0.00231 67 Ru 0.00001 0.00873 0.00904 68 Ru -0.00348 -0.01376 0.01363 69 O 0.00073 0.05669 -0.01489 70 O 0.00118 -0.03741 -0.01259 71 Ni -0.00263 -0.02716 0.02135 72 Ni -0.00225 0.00733 0.03301 73 O -0.01563 0.00052 0.01068 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O O Ru RuO 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 3.197769 -0.000103 20.137270 ( 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 -0.000350 0.008534 23.417492 ( 0.0000, 0.0000, 0.0000) 9 O 3.196360 -0.002773 22.669302 ( 0.0000, 0.0000, 0.0000) 10 O 1.244495 1.541781 21.409500 ( 0.0000, 0.0000, 0.0000) 11 O 5.150481 1.541844 21.409949 ( 0.0000, 0.0000, 0.0000) 12 O -0.003282 -0.033651 25.821987 ( 0.0000, 0.0000, 0.0000) 13 O 4.411216 1.519133 24.763299 ( 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 3.197669 3.113453 20.161211 ( 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 0.000610 3.010070 23.387426 ( 0.0000, 0.0000, 0.0000) 23 O 3.197397 3.082023 22.608635 ( 0.0000, 0.0000, 0.0000) 24 O 1.231011 4.654592 21.431858 ( 0.0000, 0.0000, 0.0000) 25 O 5.164241 4.654594 21.432084 ( 0.0000, 0.0000, 0.0000) 26 O -0.001805 3.143236 25.816493 ( 0.0000, 0.0000, 0.0000) 27 O 4.513474 4.681775 24.437693 ( 0.0000, 0.0000, 0.0000) 28 O 1.884195 4.681802 24.443335 ( 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 3.197674 6.206680 20.160237 ( 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 0.000494 6.292750 23.359017 ( 0.0000, 0.0000, 0.0000) 38 O 3.197358 6.238131 22.599647 ( 0.0000, 0.0000, 0.0000) 39 O 1.244040 7.783042 21.405039 ( 0.0000, 0.0000, 0.0000) 40 O 5.150896 7.783006 21.405433 ( 0.0000, 0.0000, 0.0000) 41 O -0.006187 6.168910 25.975822 ( 0.0000, 0.0000, 0.0000) 42 O 4.421923 7.762769 24.735609 ( 0.0000, 0.0000, 0.0000) 43 O 1.971957 7.762956 24.737012 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000288 -0.000943 21.449505 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197407 1.556807 21.409414 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197122 -0.010575 24.556323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000331 1.548131 24.759705 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000101 3.094522 21.444243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197656 4.658614 21.446022 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000092 4.709640 24.703091 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000103 6.225422 21.423207 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197429 7.765759 21.407116 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000656 7.688948 24.779571 ( 0.0000, 0.0000, 0.0000) 69 O 3.206815 5.301789 26.588349 ( 0.0000, 0.0000, 0.0000) 70 O 3.207213 4.028655 26.582573 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198485 6.146223 24.585675 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198771 3.184976 24.595309 ( 0.0000, 0.0000, 2.8000) 73 O 1.983471 1.518939 24.765316 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:02:36 -3.50 +inf -522.124600 3 1 +3.0954 iter: 2 13:03:37 -2.28 -2.47 -543.893832 3 1 +1.6155 iter: 3 13:04:40 -2.31 -1.44 -521.632826 3 1 +3.2011 iter: 4 13:05:42 -2.95 -2.79 -521.903387 3 1 +3.5581 iter: 5 13:06:43 -3.20 -2.87 -521.914117 3 1 +3.5244 iter: 6 13:07:44 -3.66 -3.42 -521.919609 3 1 +3.4883 iter: 7 13:08:45 -4.26 -3.72 -521.917819 2 1 +3.5037 iter: 8 13:09:46 -4.81 -3.90 -521.916715 2 1 +3.5476 iter: 9 13:10:47 -5.27 -3.47 -521.916738 2 1 +3.5354 iter: 10 13:11:48 -5.62 -3.74 -521.917080 2 1 +3.5219 iter: 11 13:12:49 -6.01 -4.02 -521.916978 2 1 +3.5185 iter: 12 13:13:50 -6.06 -4.14 -521.917725 2 1 +3.5045 iter: 13 13:14:51 -6.27 -4.11 -521.917499 2 1 +3.5019 iter: 14 13:15:52 -6.53 -4.16 -521.916922 2 1 +3.5134 iter: 15 13:16:53 -6.76 -4.34 -521.917222 2 1 +3.5096 iter: 16 13:17:54 -7.32 -4.61 -521.917211 2 1 +3.5091 iter: 17 13:18:55 -7.48 -4.69 -521.917071 2 1 +3.5117 Converged after 17 iterations. Dipole moment: (-59.566064, -41.526333, -0.185380) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.509535) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002437) 1 O ( 0.000000, 0.000000, 0.025676) 2 O ( 0.000000, 0.000000, -0.012288) 3 O ( 0.000000, 0.000000, -0.012286) 4 O ( 0.000000, 0.000000, -0.006494) 5 O ( 0.000000, 0.000000, 0.002699) 6 O ( 0.000000, 0.000000, -0.001102) 7 O ( 0.000000, 0.000000, -0.001106) 8 O ( 0.000000, 0.000000, 0.002541) 9 O ( 0.000000, 0.000000, -0.014182) 10 O ( 0.000000, 0.000000, -0.000333) 11 O ( 0.000000, 0.000000, -0.000319) 12 O ( 0.000000, 0.000000, 0.025434) 13 O ( 0.000000, 0.000000, 0.003866) 14 O ( 0.000000, 0.000000, -0.003069) 15 O ( 0.000000, 0.000000, 0.023644) 16 O ( 0.000000, 0.000000, -0.011866) 17 O ( 0.000000, 0.000000, -0.011863) 18 O ( 0.000000, 0.000000, -0.003399) 19 O ( 0.000000, 0.000000, 0.002026) 20 O ( 0.000000, 0.000000, -0.001695) 21 O ( 0.000000, 0.000000, -0.001694) 22 O ( 0.000000, 0.000000, 0.003741) 23 O ( 0.000000, 0.000000, 0.010909) 24 O ( 0.000000, 0.000000, -0.001078) 25 O ( 0.000000, 0.000000, -0.001094) 26 O ( 0.000000, 0.000000, 0.012463) 27 O ( 0.000000, 0.000000, 0.025571) 28 O ( 0.000000, 0.000000, 0.025839) 29 O ( 0.000000, 0.000000, -0.003091) 30 O ( 0.000000, 0.000000, 0.023710) 31 O ( 0.000000, 0.000000, -0.012174) 32 O ( 0.000000, 0.000000, -0.012171) 33 O ( 0.000000, 0.000000, -0.004030) 34 O ( 0.000000, 0.000000, 0.002699) 35 O ( 0.000000, 0.000000, -0.001055) 36 O ( 0.000000, 0.000000, -0.001057) 37 O ( 0.000000, 0.000000, -0.007790) 38 O ( 0.000000, 0.000000, 0.006320) 39 O ( 0.000000, 0.000000, -0.000279) 40 O ( 0.000000, 0.000000, -0.000266) 41 O ( 0.000000, 0.000000, -0.012994) 42 O ( 0.000000, 0.000000, -0.008540) 43 O ( 0.000000, 0.000000, -0.008568) 44 O ( 0.000000, 0.000000, 0.144148) 45 O ( 0.000000, 0.000000, 0.140901) 46 O ( 0.000000, 0.000000, 0.141264) 47 Ru ( 0.000000, 0.000000, -0.187613) 48 Ru ( 0.000000, 0.000000, 0.599839) 49 Ru ( 0.000000, 0.000000, -0.097811) 50 Ru ( 0.000000, 0.000000, 0.044380) 51 Ru ( 0.000000, 0.000000, -0.043509) 52 Ru ( 0.000000, 0.000000, 0.045198) 53 Ru ( 0.000000, 0.000000, -0.514063) 54 Ru ( 0.000000, 0.000000, 0.232926) 55 Ru ( 0.000000, 0.000000, -0.185859) 56 Ru ( 0.000000, 0.000000, 0.559664) 57 Ru ( 0.000000, 0.000000, -0.072158) 58 Ru ( 0.000000, 0.000000, 0.041964) 59 Ru ( 0.000000, 0.000000, -0.038124) 60 Ru ( 0.000000, 0.000000, -0.157971) 61 Ru ( 0.000000, 0.000000, -0.244368) 62 Ru ( 0.000000, 0.000000, -0.179414) 63 Ru ( 0.000000, 0.000000, 0.600058) 64 Ru ( 0.000000, 0.000000, -0.070984) 65 Ru ( 0.000000, 0.000000, 0.031762) 66 Ru ( 0.000000, 0.000000, 0.007358) 67 Ru ( 0.000000, 0.000000, 0.037442) 68 Ru ( 0.000000, 0.000000, -0.054086) 69 O ( 0.000000, 0.000000, 0.331952) 70 O ( 0.000000, 0.000000, 0.333584) 71 Ni ( 0.000000, 0.000000, 0.685322) 72 Ni ( 0.000000, 0.000000, 0.895220) 73 O ( 0.000000, 0.000000, 0.003804) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.197341 Potential: -554.754391 External: +0.000000 XC: -389.610829 Entropy (-ST): -1.602983 Local: +24.052299 -------------------------- Free energy: -522.718562 Extrapolated: -521.917071 Dipole-layer corrected work functions: 5.645502, 6.207929 eV Spin contamination: 2.339243 electrons Fermi level: -5.92672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05839 0.26288 -5.96714 0.19990 0 341 -5.99055 0.21813 -5.87777 0.12667 0 342 -5.97338 0.20486 -5.86106 0.11384 0 343 -5.96100 0.19496 -5.79810 0.07217 1 340 -6.08941 0.27858 -5.86809 0.11916 1 341 -6.07470 0.27152 -5.84446 0.10174 1 342 -6.03411 0.24845 -5.79322 0.06945 1 343 -5.93430 0.17298 -5.75219 0.04955 No gap Forces in eV/Ang: 0 O 0.00002 -0.00420 -0.31464 1 O -0.00011 0.00231 0.36139 2 O -0.47356 -0.00026 -0.66609 3 O 0.47355 -0.00025 -0.66610 4 O -0.00109 0.00036 0.01517 5 O -0.00099 0.00108 0.50549 6 O -0.01773 0.00174 -0.06552 7 O 0.01776 0.00167 -0.06561 8 O 0.00213 0.00727 -0.00689 9 O -0.00135 0.00502 0.00643 10 O -0.00439 0.01001 0.00753 11 O 0.00331 0.00866 0.00759 12 O -0.00061 -0.00114 0.00444 13 O 0.00438 -0.00285 0.01390 14 O -0.00004 -0.00147 -0.32655 15 O -0.00001 0.02059 0.39671 16 O -0.46616 0.00021 -0.66514 17 O 0.46621 0.00017 -0.66511 18 O 0.00054 0.01262 0.01428 19 O -0.00049 -0.01279 0.52452 20 O -0.03801 -0.00232 -0.04375 21 O 0.03794 -0.00228 -0.04397 22 O -0.00190 -0.01527 -0.00847 23 O -0.00289 0.00806 0.00600 24 O 0.00556 0.00452 0.00888 25 O -0.00445 0.00467 0.00742 26 O -0.00153 0.00076 0.00739 27 O -0.02603 -0.01058 -0.01491 28 O 0.02246 -0.00275 -0.01518 29 O -0.00007 -0.00387 -0.33502 30 O 0.00002 -0.02011 0.39326 31 O -0.47351 0.00040 -0.66751 32 O 0.47349 0.00041 -0.66754 33 O 0.00050 -0.01558 0.02343 34 O -0.00051 -0.03571 0.46956 35 O -0.02164 -0.00465 -0.06181 36 O 0.02165 -0.00458 -0.06193 37 O 0.00080 -0.01578 -0.01450 38 O -0.00201 -0.00036 0.02184 39 O -0.00487 -0.00456 0.01077 40 O 0.00391 -0.00401 0.01138 41 O 0.00744 0.00962 0.01062 42 O 0.01309 0.00562 0.00427 43 O -0.01716 0.00552 0.00536 44 O 0.00002 0.00095 1.50690 45 O 0.00000 -0.00175 1.52730 46 O -0.00002 0.00188 1.52586 47 Ru -0.00003 -0.00269 1.65622 48 Ru 0.00004 -0.01314 -2.46320 49 Ru 0.00047 -0.00024 0.07318 50 Ru 0.00041 -0.03150 -0.28670 51 Ru 0.00051 0.00450 0.00955 52 Ru 0.00023 -0.00310 -0.00169 53 Ru 0.00065 -0.01943 -0.03862 54 Ru -0.00246 0.01940 -0.00313 55 Ru -0.00002 -0.00279 1.64512 56 Ru -0.00007 0.00248 -2.44717 57 Ru -0.00017 -0.02420 0.16038 58 Ru 0.00027 -0.03500 -0.30997 59 Ru -0.00049 0.00650 -0.00259 60 Ru -0.00086 0.00377 0.04899 61 Ru 0.00534 0.00542 0.05933 62 Ru 0.00003 0.00496 1.64452 63 Ru 0.00002 0.00932 -2.46426 64 Ru -0.00015 0.01299 0.16816 65 Ru 0.00025 0.08305 -0.32212 66 Ru -0.00123 -0.00169 -0.01257 67 Ru -0.00045 0.00247 0.00529 68 Ru -0.00357 -0.00610 0.00936 69 O -0.00037 -0.01004 0.01204 70 O -0.00079 0.01932 0.02692 71 Ni -0.00067 -0.01216 0.01858 72 Ni -0.00184 0.00136 0.02432 73 O -0.00871 -0.00081 0.01086 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru OO O O Ni Ru O O O O Ni Ru O O ORu O O Ru RuO 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 3.197677 0.000058 20.137750 ( 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 -0.000191 0.009210 23.417540 ( 0.0000, 0.0000, 0.0000) 9 O 3.196259 -0.002594 22.668488 ( 0.0000, 0.0000, 0.0000) 10 O 1.244344 1.542361 21.409854 ( 0.0000, 0.0000, 0.0000) 11 O 5.150589 1.542387 21.410268 ( 0.0000, 0.0000, 0.0000) 12 O -0.003251 -0.033449 25.821773 ( 0.0000, 0.0000, 0.0000) 13 O 4.411286 1.519596 24.763513 ( 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 3.197697 3.114326 20.162040 ( 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 0.000455 3.010936 23.387641 ( 0.0000, 0.0000, 0.0000) 23 O 3.197312 3.081832 22.610574 ( 0.0000, 0.0000, 0.0000) 24 O 1.231226 4.654768 21.432242 ( 0.0000, 0.0000, 0.0000) 25 O 5.164033 4.654770 21.432419 ( 0.0000, 0.0000, 0.0000) 26 O -0.001864 3.143879 25.817007 ( 0.0000, 0.0000, 0.0000) 27 O 4.513576 4.681192 24.437454 ( 0.0000, 0.0000, 0.0000) 28 O 1.884174 4.681454 24.443360 ( 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 3.197690 6.205881 20.161068 ( 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 0.000465 6.290860 23.359235 ( 0.0000, 0.0000, 0.0000) 38 O 3.197260 6.238386 22.601968 ( 0.0000, 0.0000, 0.0000) 39 O 1.243877 7.782857 21.405270 ( 0.0000, 0.0000, 0.0000) 40 O 5.151002 7.782888 21.405672 ( 0.0000, 0.0000, 0.0000) 41 O -0.005870 6.169585 25.976678 ( 0.0000, 0.0000, 0.0000) 42 O 4.421796 7.762815 24.735713 ( 0.0000, 0.0000, 0.0000) 43 O 1.971857 7.762964 24.736995 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000287 -0.000633 21.449247 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197394 1.557128 21.410044 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197047 -0.010575 24.555252 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000401 1.549105 24.760104 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000125 3.095016 21.444387 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197671 4.658688 21.448153 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000060 4.710265 24.704445 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000124 6.225359 21.423346 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197415 7.765502 21.407649 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000774 7.688722 24.780036 ( 0.0000, 0.0000, 0.0000) 69 O 3.206717 5.302387 26.589656 ( 0.0000, 0.0000, 0.0000) 70 O 3.207077 4.028786 26.583493 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.198343 6.145716 24.588057 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.198678 3.185166 24.597987 ( 0.0000, 0.0000, 2.8000) 73 O 1.983174 1.519433 24.765355 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:21:16 -3.79 +inf -521.939691 3 1 +3.3935 iter: 2 13:22:17 -3.32 -3.03 -523.299191 3 1 +4.3622 iter: 3 13:23:18 -3.32 -2.00 -521.900024 3 1 +3.6790 iter: 4 13:24:20 -3.90 -3.35 -521.917010 3 1 +3.5448 iter: 5 13:25:21 -4.36 -4.03 -521.917562 2 1 +3.5195 iter: 6 13:26:22 -4.89 -4.15 -521.917349 2 1 +3.5258 iter: 7 13:27:23 -5.41 -3.91 -521.917498 2 1 +3.5218 iter: 8 13:28:24 -5.73 -4.07 -521.918224 2 1 +3.5040 iter: 9 13:29:25 -6.30 -4.15 -521.917651 2 1 +3.5094 iter: 10 13:30:26 -6.67 -4.46 -521.918073 2 1 +3.5044 iter: 11 13:31:27 -6.93 -4.28 -521.917830 2 1 +3.5060 iter: 12 13:32:29 -6.94 -4.50 -521.917649 2 1 +3.5098 iter: 13 13:33:30 -7.13 -4.59 -521.917796 2 1 +3.5079 iter: 14 13:34:32 -7.53 -4.86 -521.917722 2 1 +3.5088 Converged after 14 iterations. Dipole moment: (-59.570979, -41.642239, -0.185372) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.508898) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002450) 1 O ( 0.000000, 0.000000, 0.025685) 2 O ( 0.000000, 0.000000, -0.012388) 3 O ( 0.000000, 0.000000, -0.012386) 4 O ( 0.000000, 0.000000, -0.006441) 5 O ( 0.000000, 0.000000, 0.002703) 6 O ( 0.000000, 0.000000, -0.001111) 7 O ( 0.000000, 0.000000, -0.001115) 8 O ( 0.000000, 0.000000, 0.002499) 9 O ( 0.000000, 0.000000, -0.014088) 10 O ( 0.000000, 0.000000, -0.000332) 11 O ( 0.000000, 0.000000, -0.000321) 12 O ( 0.000000, 0.000000, 0.025274) 13 O ( 0.000000, 0.000000, 0.003892) 14 O ( 0.000000, 0.000000, -0.003091) 15 O ( 0.000000, 0.000000, 0.023635) 16 O ( 0.000000, 0.000000, -0.011965) 17 O ( 0.000000, 0.000000, -0.011963) 18 O ( 0.000000, 0.000000, -0.003453) 19 O ( 0.000000, 0.000000, 0.002038) 20 O ( 0.000000, 0.000000, -0.001694) 21 O ( 0.000000, 0.000000, -0.001695) 22 O ( 0.000000, 0.000000, 0.003751) 23 O ( 0.000000, 0.000000, 0.010777) 24 O ( 0.000000, 0.000000, -0.001071) 25 O ( 0.000000, 0.000000, -0.001087) 26 O ( 0.000000, 0.000000, 0.012605) 27 O ( 0.000000, 0.000000, 0.025191) 28 O ( 0.000000, 0.000000, 0.025512) 29 O ( 0.000000, 0.000000, -0.003108) 30 O ( 0.000000, 0.000000, 0.023700) 31 O ( 0.000000, 0.000000, -0.012273) 32 O ( 0.000000, 0.000000, -0.012270) 33 O ( 0.000000, 0.000000, -0.004088) 34 O ( 0.000000, 0.000000, 0.002720) 35 O ( 0.000000, 0.000000, -0.001062) 36 O ( 0.000000, 0.000000, -0.001063) 37 O ( 0.000000, 0.000000, -0.007945) 38 O ( 0.000000, 0.000000, 0.006236) 39 O ( 0.000000, 0.000000, -0.000275) 40 O ( 0.000000, 0.000000, -0.000265) 41 O ( 0.000000, 0.000000, -0.013105) 42 O ( 0.000000, 0.000000, -0.008662) 43 O ( 0.000000, 0.000000, -0.008653) 44 O ( 0.000000, 0.000000, 0.144655) 45 O ( 0.000000, 0.000000, 0.141419) 46 O ( 0.000000, 0.000000, 0.141798) 47 Ru ( 0.000000, 0.000000, -0.188860) 48 Ru ( 0.000000, 0.000000, 0.601620) 49 Ru ( 0.000000, 0.000000, -0.098223) 50 Ru ( 0.000000, 0.000000, 0.044537) 51 Ru ( 0.000000, 0.000000, -0.043390) 52 Ru ( 0.000000, 0.000000, 0.045446) 53 Ru ( 0.000000, 0.000000, -0.513567) 54 Ru ( 0.000000, 0.000000, 0.233750) 55 Ru ( 0.000000, 0.000000, -0.187042) 56 Ru ( 0.000000, 0.000000, 0.561385) 57 Ru ( 0.000000, 0.000000, -0.072516) 58 Ru ( 0.000000, 0.000000, 0.042045) 59 Ru ( 0.000000, 0.000000, -0.038336) 60 Ru ( 0.000000, 0.000000, -0.158691) 61 Ru ( 0.000000, 0.000000, -0.245356) 62 Ru ( 0.000000, 0.000000, -0.180541) 63 Ru ( 0.000000, 0.000000, 0.601920) 64 Ru ( 0.000000, 0.000000, -0.071321) 65 Ru ( 0.000000, 0.000000, 0.031797) 66 Ru ( 0.000000, 0.000000, 0.007797) 67 Ru ( 0.000000, 0.000000, 0.037710) 68 Ru ( 0.000000, 0.000000, -0.056825) 69 O ( 0.000000, 0.000000, 0.332080) 70 O ( 0.000000, 0.000000, 0.333868) 71 Ni ( 0.000000, 0.000000, 0.685548) 72 Ni ( 0.000000, 0.000000, 0.895569) 73 O ( 0.000000, 0.000000, 0.003854) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +398.931667 Potential: -554.547185 External: +0.000000 XC: -389.559645 Entropy (-ST): -1.602588 Local: +24.058735 -------------------------- Free energy: -522.719016 Extrapolated: -521.917722 Dipole-layer corrected work functions: 5.645763, 6.208166 eV Spin contamination: 2.347308 electrons Fermi level: -5.92696 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05841 0.26275 -5.96728 0.19981 0 341 -5.99059 0.21797 -5.87823 0.12684 0 342 -5.97353 0.20479 -5.86124 0.11378 0 343 -5.96123 0.19495 -5.79804 0.07200 1 340 -6.08950 0.27851 -5.86840 0.11921 1 341 -6.07496 0.27152 -5.84477 0.10178 1 342 -6.03440 0.24847 -5.79303 0.06921 1 343 -5.93431 0.17279 -5.75269 0.04966 No gap Forces in eV/Ang: 0 O 0.00001 -0.00393 -0.31493 1 O -0.00004 0.00228 0.36303 2 O -0.47338 -0.00016 -0.66621 3 O 0.47337 -0.00015 -0.66622 4 O -0.00063 -0.00176 0.01142 5 O -0.00110 0.00199 0.50627 6 O -0.01828 0.00218 -0.06451 7 O 0.01831 0.00224 -0.06470 8 O 0.00041 0.00467 -0.00850 9 O -0.00062 0.00338 0.01043 10 O -0.00308 0.00550 0.00495 11 O 0.00172 0.00421 0.00529 12 O -0.00144 -0.00073 0.00780 13 O -0.00115 -0.00786 0.01441 14 O -0.00005 -0.00098 -0.32676 15 O -0.00002 0.02013 0.39970 16 O -0.46605 0.00025 -0.66530 17 O 0.46609 0.00022 -0.66527 18 O 0.00029 0.00640 0.00694 19 O -0.00047 -0.01093 0.52658 20 O -0.03755 -0.00231 -0.04489 21 O 0.03752 -0.00227 -0.04507 22 O -0.00018 -0.02050 -0.00539 23 O -0.00292 0.01025 -0.00446 24 O 0.00256 0.00416 0.00959 25 O -0.00235 0.00438 0.00828 26 O -0.00127 -0.00690 0.01297 27 O -0.02733 -0.00204 0.00181 28 O 0.02169 0.00230 -0.00204 29 O -0.00006 -0.00393 -0.33544 30 O 0.00001 -0.01965 0.39625 31 O -0.47336 0.00027 -0.66765 32 O 0.47335 0.00028 -0.66768 33 O 0.00038 -0.01196 0.01862 34 O -0.00060 -0.03523 0.47119 35 O -0.02228 -0.00494 -0.06058 36 O 0.02228 -0.00499 -0.06083 37 O 0.00049 -0.00592 -0.00976 38 O -0.00143 -0.00308 0.01032 39 O -0.00426 -0.00189 0.01202 40 O 0.00302 -0.00190 0.01269 41 O 0.00615 0.00735 0.01571 42 O 0.01602 0.00545 0.00342 43 O -0.01878 0.00665 0.00572 44 O 0.00002 0.00086 1.50377 45 O 0.00001 -0.00149 1.52429 46 O -0.00001 0.00165 1.52276 47 Ru -0.00003 -0.00275 1.65459 48 Ru 0.00003 -0.01332 -2.46338 49 Ru 0.00028 0.00003 0.07980 50 Ru 0.00041 -0.03138 -0.28693 51 Ru 0.00091 0.00189 0.01658 52 Ru -0.00012 0.00393 -0.00362 53 Ru -0.00062 -0.01312 -0.01933 54 Ru -0.00212 -0.00510 -0.00984 55 Ru -0.00003 -0.00255 1.64361 56 Ru -0.00006 0.00251 -2.44762 57 Ru -0.00010 -0.02018 0.16948 58 Ru 0.00024 -0.03504 -0.30972 59 Ru -0.00026 0.00361 -0.00165 60 Ru -0.00138 0.00397 0.03583 61 Ru 0.00509 0.00244 0.03644 62 Ru 0.00002 0.00481 1.64307 63 Ru -0.00000 0.00946 -2.46451 64 Ru -0.00012 0.00919 0.17721 65 Ru 0.00028 0.08211 -0.32241 66 Ru -0.00073 -0.00395 -0.01127 67 Ru -0.00085 -0.00044 0.00672 68 Ru -0.00218 0.00912 -0.00419 69 O -0.00128 -0.00960 0.00379 70 O 0.00018 0.02060 0.02720 71 Ni 0.00081 -0.00904 0.00830 72 Ni -0.00147 -0.00329 0.01240 73 O -0.00229 -0.00579 0.01215 Writing to Ni-BD6-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 58.123 58.123 0.3% | Symmetrize density: 0.001 0.001 0.0% | Forces: 219.594 219.594 1.0% | Hamiltonian: 9.816 0.006 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.008 0.008 0.0% | Communicate: 4.871 4.871 0.0% | Hartree integrate/restrict: 0.115 0.115 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.458 0.879 0.0% | Communicate bwd 0: 0.306 0.306 0.0% | Communicate bwd 1: 0.336 0.336 0.0% | Communicate fwd 0: 0.283 0.283 0.0% | Communicate fwd 1: 0.342 0.342 0.0% | fft: 0.136 0.136 0.0% | fft2: 0.176 0.176 0.0% | XC 3D grid: 2.340 2.340 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 51.924 4.119 0.0% | LCAO eigensolver: 24.639 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.357 7.357 0.0% | Orbital Layouts: 17.188 17.188 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.723 19.723 0.1% | Set positions (LCAO WFS): 3.443 2.706 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: 0.390 0.390 0.0% | mktci: 0.341 0.341 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 21553.530 705.780 3.1% || Davidson: 20482.148 3685.260 16.3% |------| Apply hamiltonian: 504.622 504.622 2.2% || Subspace diag: 2909.546 0.226 0.0% | calc_h_matrix: 1186.756 775.911 3.4% || Apply hamiltonian: 410.845 410.845 1.8% || diagonalize: 183.569 183.569 0.8% | rotate_psi: 1538.995 1538.995 6.8% |--| calc. matrices: 8293.620 5681.539 25.1% |---------| Apply hamiltonian: 2612.081 2612.081 11.6% |----| diagonalize: 2013.246 2013.246 8.9% |---| rotate_psi: 3075.854 3075.854 13.6% |----| Density: 48.011 0.012 0.0% | Atomic density matrices: 7.698 7.698 0.0% | Mix: 2.565 2.565 0.0% | Multipole moments: 0.758 0.758 0.0% | Pseudo density: 36.978 36.968 0.2% | Symmetrize density: 0.010 0.010 0.0% | Hamiltonian: 229.813 0.146 0.0% | Atomic: 0.231 0.228 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.202 0.202 0.0% | Communicate: 113.282 113.282 0.5% | Hartree integrate/restrict: 2.500 2.500 0.0% | Poisson: 57.270 20.729 0.1% | Communicate bwd 0: 7.316 7.316 0.0% | Communicate bwd 1: 7.741 7.741 0.0% | Communicate fwd 0: 6.272 6.272 0.0% | Communicate fwd 1: 7.784 7.784 0.0% | fft: 3.250 3.250 0.0% | fft2: 4.177 4.177 0.0% | XC 3D grid: 55.977 55.977 0.2% | vbar: 0.205 0.205 0.0% | Orthonormalize: 87.779 0.018 0.0% | calc_s_matrix: 15.249 15.249 0.1% | inverse-cholesky: 40.919 40.919 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 31.590 31.590 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 701.898 701.898 3.1% || ------------------------------------------------------------------- Total: 22594.904 100.0% Memory usage: 502.48 MiB Date: Fri Jun 10 13:34:50 2022