___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node489.cluster Date: Fri Jun 17 03:53:19 2022 Arch: x86_64 Pid: 17746 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2814583.819745 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.73 MiB Calculator: 233.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 225.46 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1340 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O 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 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 1.977059 4.694353 24.568590 ( 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 3.196954 6.216629 20.178554 ( 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 -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 39 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 40 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 41 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 42 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 43 O 1.978765 7.735330 24.574879 ( 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 -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 68 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 69 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 70 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:55:25 +0.45 +inf -663.127542 3 1 +0.0623 iter: 2 03:56:25 -0.01 -1.08 -858.936164 36 1 +0.0009 iter: 3 03:57:25 +0.03 -0.96 -823.159588 36 1 +6.6623 iter: 4 03:58:25 -0.64 -0.87 -561.823832 4 1 +0.4741 iter: 5 03:59:25 -0.45 -1.23 -734.240708 35 1 +6.8087 iter: 6 04:00:25 -0.92 -1.00 -581.915846 35 1 +4.9303 iter: 7 04:01:25 -1.04 -1.19 -529.131550 3 1 +2.5713 iter: 8 04:02:25 -1.17 -1.38 -537.108773 37 1 +3.0313 iter: 9 04:03:25 -1.22 -1.34 -531.385108 4 1 +3.8816 iter: 10 04:04:25 -1.91 -1.38 -530.334853 4 1 +4.2215 iter: 11 04:05:25 -2.11 -1.39 -518.545491 37 1 +4.3570 iter: 12 04:06:25 -2.09 -1.51 -515.611116 3 1 +4.6187 iter: 13 04:07:25 -2.34 -1.59 -519.251409 4 1 +5.2481 iter: 14 04:08:25 -2.02 -1.53 -521.259180 4 1 +3.6073 iter: 15 04:09:25 -2.09 -1.51 -515.878225 3 1 +4.3179 iter: 16 04:10:25 -2.09 -1.64 -518.573238 3 1 +3.5241 iter: 17 04:11:25 -2.09 -1.65 -521.344867 4 1 +2.9443 iter: 18 04:12:25 -2.14 -1.61 -515.395906 35 1 +3.4603 iter: 19 04:13:25 -2.30 -2.07 -518.807644 3 1 +4.3893 iter: 20 04:14:25 -2.57 -1.82 -516.204344 4 1 +4.5429 iter: 21 04:15:25 -2.90 -2.04 -515.765504 4 1 +4.7078 iter: 22 04:16:25 -3.28 -2.10 -515.527283 3 1 +4.7865 iter: 23 04:17:25 -2.83 -2.11 -517.582957 3 1 +3.8448 iter: 24 04:18:25 -2.38 -1.80 -517.272518 3 1 +4.1461 iter: 25 04:19:25 -2.82 -1.93 -515.330736 3 1 +4.3379 iter: 26 04:20:25 -3.39 -2.26 -515.645997 3 1 +4.3557 iter: 27 04:21:25 -3.37 -2.22 -515.813872 3 1 +4.3673 iter: 28 04:22:25 -3.35 -2.18 -515.272118 3 1 +4.3514 iter: 29 04:23:25 -2.81 -2.34 -516.359145 3 1 +3.4300 iter: 30 04:24:25 -2.50 -1.98 -515.591706 3 1 +3.1757 iter: 31 04:25:25 -3.27 -2.23 -515.115406 3 1 +3.1842 iter: 32 04:26:25 -3.80 -2.56 -515.126779 3 1 +3.1480 iter: 33 04:27:25 -3.93 -2.55 -515.110478 3 1 +3.1571 iter: 34 04:28:25 -3.67 -2.45 -515.112218 3 1 +3.2092 iter: 35 04:29:25 -3.41 -2.52 -515.054640 3 1 +3.2905 iter: 36 04:30:25 -3.65 -2.70 -515.331803 3 1 +3.6259 iter: 37 04:31:25 -3.41 -2.38 -515.128230 3 1 +3.9007 iter: 38 04:32:25 -3.63 -2.56 -515.146964 3 1 +4.0080 iter: 39 04:33:25 -3.94 -2.59 -515.300117 3 1 +4.1116 iter: 40 04:34:25 -4.10 -2.42 -515.273558 3 1 +4.2377 iter: 41 04:35:25 -4.05 -2.45 -515.217966 3 1 +4.3114 iter: 42 04:36:25 -4.16 -2.50 -515.182457 3 1 +4.3441 iter: 43 04:37:25 -4.06 -2.49 -515.113584 3 1 +4.3332 iter: 44 04:38:25 -3.62 -2.48 -515.255371 3 1 +3.9053 iter: 45 04:39:25 -3.01 -2.32 -516.519630 4 1 +3.9393 iter: 46 04:40:25 -3.04 -2.04 -515.143376 3 1 +4.0779 iter: 47 04:41:25 -3.77 -2.56 -515.095653 3 1 +4.0073 iter: 48 04:42:25 -4.24 -2.65 -515.113815 3 1 +3.9488 iter: 49 04:43:25 -4.48 -2.66 -515.128626 3 1 +3.8847 iter: 50 04:44:25 -4.09 -2.60 -515.068225 3 1 +3.6848 iter: 51 04:45:25 -3.92 -2.71 -515.072293 3 1 +3.5138 iter: 52 04:46:25 -4.32 -2.87 -515.074973 2 1 +3.4243 iter: 53 04:47:25 -4.59 -2.87 -515.079127 2 1 +3.3560 iter: 54 04:48:25 -4.88 -2.86 -515.081656 3 1 +3.3245 iter: 55 04:49:25 -5.08 -2.87 -515.098960 3 1 +3.3331 iter: 56 04:50:24 -4.09 -2.76 -515.293610 3 1 +3.2027 iter: 57 04:51:24 -3.74 -2.34 -515.125521 3 1 +2.9773 iter: 58 04:52:24 -3.89 -2.58 -515.084126 2 1 +2.8379 iter: 59 04:53:23 -4.42 -2.73 -515.087540 3 1 +2.7822 iter: 60 04:54:23 -4.57 -2.72 -515.088015 3 1 +2.7669 iter: 61 04:55:22 -3.94 -2.77 -515.195257 3 1 +2.6991 iter: 62 04:56:22 -3.49 -2.52 -515.086474 3 1 +2.6849 iter: 63 04:57:21 -3.59 -2.66 -515.470404 2 1 +2.7827 iter: 64 04:58:21 -3.77 -2.23 -515.518216 3 1 +2.7732 iter: 65 04:59:20 -3.61 -2.20 -515.225188 4 1 +2.6808 iter: 66 05:00:20 -3.35 -2.40 -515.112217 4 1 +2.9031 iter: 67 05:01:19 -3.34 -2.65 -515.079854 3 1 +3.1141 iter: 68 05:02:18 -3.41 -2.95 -515.673149 3 1 +3.3576 iter: 69 05:03:18 -3.32 -2.22 -515.169620 3 1 +3.5790 iter: 70 05:04:18 -3.73 -2.63 -515.200615 3 1 +3.6526 iter: 71 05:05:17 -3.95 -2.58 -515.555106 3 1 +3.7318 iter: 72 05:06:17 -3.96 -2.27 -515.294294 3 1 +3.8649 iter: 73 05:07:17 -4.28 -2.42 -515.233267 3 1 +3.9004 iter: 74 05:08:16 -3.92 -2.51 -515.083953 3 1 +3.9068 iter: 75 05:09:16 -3.71 -2.62 -515.145890 2 1 +3.7885 iter: 76 05:10:16 -3.84 -2.61 -515.071919 3 1 +3.6978 iter: 77 05:11:16 -4.01 -3.02 -515.111997 3 1 +3.6059 iter: 78 05:12:16 -4.20 -2.81 -515.071618 3 1 +3.4899 iter: 79 05:13:16 -4.12 -2.97 -515.083644 3 1 +3.3274 iter: 80 05:14:15 -4.28 -3.04 -515.081699 3 1 +3.2453 iter: 81 05:15:15 -4.28 -3.04 -515.084494 3 1 +3.1652 iter: 82 05:16:15 -4.49 -2.99 -515.116503 2 1 +3.0706 iter: 83 05:17:15 -4.21 -2.68 -515.139053 2 1 +2.9000 iter: 84 05:18:14 -3.98 -2.62 -515.095327 3 1 +2.7292 iter: 85 05:19:14 -4.33 -2.88 -515.098882 2 1 +2.6539 iter: 86 05:20:14 -4.62 -2.86 -515.104583 3 1 +2.5805 iter: 87 05:21:14 -4.77 -2.87 -515.102541 3 1 +2.5600 iter: 88 05:22:14 -3.71 -2.86 -515.078761 3 1 +2.7434 iter: 89 05:23:14 -3.75 -2.65 -515.191995 3 1 +2.8626 iter: 90 05:24:14 -3.70 -2.41 -515.046642 3 1 +3.0093 iter: 91 05:25:16 -3.81 -2.71 -515.066351 3 1 +3.1234 iter: 92 05:26:18 -3.32 -2.74 -515.103142 3 1 +2.9688 iter: 93 05:27:20 -3.93 -3.03 -515.116467 3 1 +2.9794 iter: 94 05:28:23 -4.38 -2.91 -515.116367 3 1 +3.0510 iter: 95 05:29:25 -4.50 -2.95 -515.110043 3 1 +3.0871 iter: 96 05:30:27 -4.84 -3.03 -515.114521 3 1 +3.1407 iter: 97 05:31:29 -4.12 -2.94 -515.121307 3 1 +3.0113 iter: 98 05:32:32 -3.91 -2.75 -515.097818 3 1 +2.9113 iter: 99 05:33:34 -4.58 -2.99 -515.092403 3 1 +2.8602 iter: 100 05:34:36 -4.70 -3.09 -515.093430 2 1 +2.8058 iter: 101 05:35:39 -4.84 -3.05 -515.105709 3 1 +2.7054 iter: 102 05:36:41 -4.62 -2.91 -515.111343 3 1 +2.5858 iter: 103 05:37:43 -4.50 -2.93 -515.106077 3 1 +2.5195 iter: 104 05:38:45 -4.56 -2.96 -515.105587 2 1 +2.4934 iter: 105 05:39:48 -4.48 -2.90 -515.201994 3 1 +2.4566 iter: 106 05:40:50 -4.17 -2.53 -515.097561 2 1 +2.3861 iter: 107 05:41:52 -3.71 -2.94 -515.334456 3 1 +2.2749 iter: 108 05:42:54 -3.63 -2.37 -516.120992 3 1 +2.3206 iter: 109 05:43:57 -3.63 -2.06 -515.892668 3 1 +2.2440 iter: 110 05:44:58 -3.59 -2.11 -515.382185 2 1 +2.2689 iter: 111 05:46:01 -3.66 -2.30 -515.134286 3 1 +2.2557 iter: 112 05:47:03 -3.62 -2.58 -515.090984 3 1 +2.4024 iter: 113 05:48:06 -3.49 -2.78 -515.279529 3 1 +2.5717 iter: 114 05:49:08 -3.53 -2.43 -515.219449 3 1 +2.7420 iter: 115 05:50:11 -3.56 -2.58 -515.250021 3 1 +2.8962 iter: 116 05:51:13 -3.82 -2.55 -515.157759 3 1 +3.0483 iter: 117 05:52:15 -4.26 -2.75 -515.208532 3 1 +3.1712 iter: 118 05:53:18 -4.05 -2.61 -515.170497 3 1 +3.2105 iter: 119 05:54:20 -4.10 -2.60 -515.140307 3 1 +3.1279 iter: 120 05:55:23 -3.78 -2.91 -515.126458 3 1 +2.8943 iter: 121 05:56:25 -3.51 -3.03 -515.278951 3 1 +2.6342 iter: 122 05:57:28 -3.64 -2.53 -515.137062 3 1 +2.4659 iter: 123 05:58:29 -3.76 -2.81 -515.159480 3 1 +2.2926 iter: 124 05:59:33 -3.59 -3.00 -515.137267 3 1 +2.2958 iter: 125 06:00:34 -3.76 -3.24 -515.156908 3 1 +2.2278 iter: 126 06:01:37 -3.98 -2.84 -515.133240 3 1 +2.1723 iter: 127 06:02:38 -4.31 -3.21 -515.177920 3 1 +2.1606 iter: 128 06:03:41 -4.24 -2.73 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+1.6488 iter: 1260 01:27:04 -4.55 -3.65 -515.378493 3 1 +1.6743 iter: 1261 01:28:06 -4.52 -3.29 -515.367980 3 1 +1.7207 iter: 1262 01:29:07 -5.06 -3.83 -515.376557 3 1 +1.6855 iter: 1263 01:30:07 -5.15 -3.28 -515.368476 3 1 +1.7334 iter: 1264 01:31:07 -5.69 -3.76 -515.372289 2 1 +1.7250 iter: 1265 01:32:07 -5.98 -3.65 -515.372407 2 1 +1.7258 iter: 1266 01:33:07 -5.83 -3.65 -515.368476 3 1 +1.7453 iter: 1267 01:34:07 -5.04 -3.63 -515.375016 2 1 +1.6736 iter: 1268 01:35:06 -5.25 -3.39 -515.371058 2 1 +1.6785 iter: 1269 01:36:06 -5.32 -3.85 -515.370740 2 1 +1.6780 iter: 1270 01:37:07 -5.15 -3.87 -515.373165 3 1 +1.6283 iter: 1271 01:38:08 -5.05 -3.54 -515.376695 2 1 +1.5760 iter: 1272 01:39:08 -5.03 -3.47 -515.378665 2 1 +1.5328 iter: 1273 01:40:08 -5.00 -3.41 -515.393475 2 1 +1.4439 iter: 1274 01:41:08 -5.09 -3.05 -515.382738 2 1 +1.5000 iter: 1275 01:42:09 -5.04 -3.42 -515.379519 2 1 +1.5164 iter: 1276 01:43:09 -5.44 -3.38 -515.381343 2 1 +1.4954 iter: 1277 01:44:09 -4.60 -3.40 -515.426895 3 1 +1.5165 iter: 1278 01:45:09 -4.35 -2.73 -515.373722 3 1 +1.4684 iter: 1279 01:46:09 -3.99 -2.94 -515.507003 3 1 +1.4426 iter: 1280 01:47:10 -3.74 -2.61 -515.364386 3 1 +1.6291 iter: 1281 01:48:10 -4.11 -3.67 -515.369733 3 1 +1.7209 iter: 1282 01:49:10 -4.36 -3.39 -515.392558 2 1 +1.6708 iter: 1283 01:50:11 -4.76 -3.09 -515.377691 3 1 +1.7639 iter: 1284 01:51:12 -5.23 -3.43 -515.376437 3 1 +1.7523 iter: 1285 01:52:12 -5.55 -3.88 -515.375231 2 1 +1.7427 iter: 1286 01:53:12 -5.66 -3.78 -515.378112 2 1 +1.7236 iter: 1287 01:54:11 -5.53 -3.76 -515.377255 2 1 +1.7063 iter: 1288 01:55:11 -5.75 -3.85 -515.378216 2 1 +1.6845 iter: 1289 01:56:11 -6.01 -3.70 -515.377719 2 1 +1.6843 iter: 1290 01:57:11 -5.41 -3.71 -515.381731 3 1 +1.6441 iter: 1291 01:58:11 -4.76 -3.41 -515.378078 3 1 +1.6818 iter: 1292 01:59:12 -5.32 -3.42 -515.377647 3 1 +1.7059 iter: 1293 02:00:13 -5.57 -3.64 -515.376919 2 1 +1.7287 iter: 1294 02:01:13 -5.47 -3.65 -515.382030 2 1 +1.7614 iter: 1295 02:02:14 -5.19 -3.74 -515.378706 3 1 +1.8307 iter: 1296 02:03:15 -5.40 -3.46 -515.382448 2 1 +1.8386 iter: 1297 02:04:15 -5.21 -3.77 -515.380522 2 1 +1.8318 iter: 1298 02:05:15 -4.70 -3.88 -515.376994 3 1 +1.7601 iter: 1299 02:06:15 -4.92 -3.66 -515.379801 3 1 +1.7235 iter: 1300 02:07:16 -4.96 -3.54 -515.379877 2 1 +1.7048 iter: 1301 02:08:16 -5.41 -3.58 -515.382008 2 1 +1.6544 iter: 1302 02:09:17 -5.56 -3.60 -515.380757 2 1 +1.6499 iter: 1303 02:10:18 -5.60 -3.53 -515.382438 2 1 +1.6353 iter: 1304 02:11:18 -5.46 -3.55 -515.383684 2 1 +1.6369 iter: 1305 02:12:18 -5.58 -3.61 -515.384221 2 1 +1.6614 iter: 1306 02:13:18 -5.32 -3.65 -515.383156 2 1 +1.7104 iter: 1307 02:14:18 -4.93 -3.60 -515.390725 2 1 +1.7738 iter: 1308 02:15:17 -4.83 -3.70 -515.389505 3 1 +1.8625 iter: 1309 02:16:17 -4.73 -3.71 -515.387108 2 1 +1.8843 iter: 1310 02:17:22 -5.00 -3.78 -515.387321 2 1 +1.8940 iter: 1311 02:18:22 -5.11 -3.74 -515.385164 2 1 +1.9015 iter: 1312 02:19:23 -5.65 -3.77 -515.386902 2 1 +1.9338 iter: 1313 02:20:24 -4.86 -3.63 -515.385324 2 1 +1.8498 iter: 1314 02:21:25 -4.49 -3.52 -515.391856 2 1 +1.9605 iter: 1315 02:22:26 -4.28 -3.47 -515.378176 2 1 +1.9132 iter: 1316 02:23:26 -4.82 -3.73 -515.379680 2 1 +1.8317 iter: 1317 02:24:27 -5.02 -3.82 -515.382777 3 1 +1.8244 iter: 1318 02:25:28 -4.90 -3.66 -515.382317 3 1 +1.7560 iter: 1319 02:26:29 -4.33 -3.31 -515.389841 3 1 +1.7455 iter: 1320 02:27:29 -4.87 -3.57 -515.386193 3 1 +1.7606 iter: 1321 02:28:31 -4.76 -3.60 -515.391356 2 1 +1.8392 iter: 1322 02:29:31 -4.56 -3.13 -515.394358 3 1 +1.8153 iter: 1323 02:30:32 -4.92 -3.49 -515.391232 3 1 +1.8641 iter: 1324 02:31:34 -4.89 -3.56 -515.388391 2 1 +1.8507 iter: 1325 02:32:35 -5.46 -3.69 -515.389169 2 1 +1.8380 iter: 1326 02:33:36 -5.09 -3.83 -515.407973 3 1 +1.8556 iter: 1327 02:34:35 -4.55 -3.22 -515.390977 3 1 +1.8606 iter: 1328 02:35:35 -5.12 -3.50 -515.396497 3 1 +1.8544 iter: 1329 02:36:35 -4.72 -3.29 -515.485938 2 1 +1.7517 iter: 1330 02:37:35 -4.09 -2.64 -515.372042 3 1 +1.9544 iter: 1331 02:38:35 -4.13 -3.08 -515.369758 3 1 +1.7770 iter: 1332 02:39:35 -4.27 -3.38 -515.377399 3 1 +1.7572 iter: 1333 02:40:35 -4.24 -3.77 -515.383806 2 1 +1.8022 iter: 1334 02:41:36 -4.28 -3.88 -515.382505 3 1 +1.6605 iter: 1335 02:42:38 -4.39 -3.33 -515.395901 3 1 +1.5528 iter: 1336 02:43:39 -4.58 -3.07 -515.396575 2 1 +1.5360 iter: 1337 02:44:40 -4.54 -3.08 -515.388522 2 1 +1.6673 iter: 1338 02:45:41 -4.54 -3.21 -515.390672 3 1 +1.6991 iter: 1339 02:46:42 -4.38 -3.43 -515.402120 2 1 +1.7901 iter: 1340 02:47:44 -4.41 -3.20 -515.397405 3 1 +1.8358 iter: 1341 02:48:45 -3.65 -3.34 -515.441691 3 1 +2.1850 iter: 1342 02:49:47 -3.67 -2.93 -515.454941 2 1 +2.3200 iter: 1343 02:50:48 -3.69 -2.87 -515.474426 3 1 +2.3785 iter: 1344 02:51:49 -3.25 -2.77 -515.492113 3 1 +2.9881 iter: 1345 02:52:50 -3.36 -2.60 -515.848564 3 1 +2.6069 iter: 1346 02:53:51 -3.20 -2.36 -515.873986 3 1 +2.8955 iter: 1347 02:54:53 -2.51 -2.40 -515.432076 3 1 +2.4494 iter: 1348 02:55:53 -2.69 -2.40 -515.286038 3 1 +2.0512 iter: 1349 02:56:53 -3.03 -2.93 -515.366840 3 1 +1.5218 iter: 1350 02:57:53 -3.16 -3.01 -515.406164 3 1 +1.3327 iter: 1351 02:58:53 -3.13 -3.00 -515.419439 3 1 +1.2786 iter: 1352 02:59:54 -3.81 -2.85 -515.424597 3 1 +1.2896 iter: 1353 03:00:53 -4.02 -2.97 -515.441926 3 1 +1.2380 iter: 1354 03:01:54 -3.25 -2.89 -517.821317 3 1 +1.9775 iter: 1355 03:02:54 -2.99 -1.87 -515.378513 3 1 +1.6401 iter: 1356 03:03:54 -3.37 -2.90 -515.401058 2 1 +1.5505 iter: 1357 03:04:54 -3.73 -3.03 -515.407511 3 1 +1.5690 iter: 1358 03:05:54 -3.69 -2.95 -515.496725 3 1 +1.8655 iter: 1359 03:06:54 -3.91 -2.59 -515.400597 3 1 +1.8111 iter: 1360 03:07:54 -4.42 -3.77 -515.401329 2 1 +1.8572 iter: 1361 03:08:55 -4.47 -3.62 -515.405129 2 1 +1.9109 iter: 1362 03:09:55 -4.56 -3.52 -515.433459 3 1 +1.9469 iter: 1363 03:10:55 -4.33 -2.98 -515.452895 2 1 +2.0490 iter: 1364 03:11:55 -4.12 -2.86 -515.435278 3 1 +2.1959 iter: 1365 03:12:55 -4.19 -2.95 -515.440461 2 1 +2.3227 iter: 1366 03:13:55 -4.44 -2.93 -515.445943 3 1 +2.5038 iter: 1367 03:14:56 -4.41 -2.90 -515.465466 2 1 +2.6306 iter: 1368 03:15:56 -4.43 -2.83 -515.476727 2 1 +2.8188 iter: 1369 03:16:55 -4.49 -2.74 -515.500066 2 1 +2.9214 iter: 1370 03:17:55 -4.28 -2.70 -515.463700 3 1 +2.9863 iter: 1371 03:18:55 -4.49 -2.72 -515.448177 3 1 +3.0218 iter: 1372 03:19:55 -4.29 -2.76 -515.435123 3 1 +3.1173 iter: 1373 03:20:55 -3.72 -2.62 -515.970357 2 1 +2.4851 iter: 1374 03:21:55 -2.95 -2.24 -515.183415 3 1 +2.4913 iter: 1375 03:22:55 -3.30 -2.90 -515.302673 3 1 +2.2152 iter: 1376 03:23:56 -3.06 -2.95 -515.396297 3 1 +1.9420 iter: 1377 03:24:56 -3.30 -3.23 -515.410265 3 1 +1.8006 iter: 1378 03:25:57 -3.36 -2.95 -515.501585 3 1 +2.0409 iter: 1379 03:26:57 -3.70 -2.54 -515.406306 2 1 +1.7753 iter: 1380 03:27:58 -3.78 -3.32 -515.399384 3 1 +1.7850 iter: 1381 03:28:58 -4.02 -3.51 -515.401536 3 1 +1.7862 iter: 1382 03:29:58 -4.84 -3.59 -515.402080 3 1 +1.8160 iter: 1383 03:30:59 -5.11 -3.64 -515.402463 3 1 +1.8049 iter: 1384 03:31:59 -5.36 -3.86 -515.401355 2 1 +1.8228 iter: 1385 03:32:59 -5.43 -3.64 -515.407308 2 1 +1.7909 iter: 1386 03:33:59 -5.34 -3.50 -515.401468 3 1 +1.8174 iter: 1387 03:35:00 -5.80 -4.03 -515.403100 2 1 +1.8183 iter: 1388 03:36:00 -5.92 -3.91 -515.402571 2 1 +1.8191 iter: 1389 03:37:00 -6.41 -3.89 -515.404350 2 1 +1.8126 iter: 1390 03:38:00 -6.40 -3.63 -515.403945 2 1 +1.8190 iter: 1391 03:39:00 -6.30 -3.65 -515.401941 2 1 +1.8365 iter: 1392 03:39:59 -6.04 -3.97 -515.401812 2 1 +1.8305 iter: 1393 03:40:59 -6.32 -3.99 -515.401649 2 1 +1.8299 iter: 1394 03:41:59 -6.75 -3.92 -515.401896 2 1 +1.8315 iter: 1395 03:43:00 -6.33 -3.91 -515.402164 2 1 +1.8166 iter: 1396 03:44:01 -5.96 -3.96 -515.399725 2 1 +1.8265 iter: 1397 03:45:02 -5.54 -3.51 -515.401935 2 1 +1.7871 iter: 1398 03:46:03 -5.73 -4.01 -515.401729 2 1 +1.7750 iter: 1399 03:47:05 -5.78 -3.85 -515.401784 2 1 +1.7596 iter: 1400 03:48:06 -6.26 -3.95 -515.401101 2 1 +1.7524 iter: 1401 03:49:06 -6.00 -3.60 -515.401735 2 1 +1.7275 iter: 1402 03:50:08 -5.79 -3.65 -515.401407 2 1 +1.7157 iter: 1403 03:51:08 -5.33 -3.54 -515.402058 2 1 +1.7029 iter: 1404 03:52:09 -5.69 -4.01 -515.401976 2 1 +1.7179 iter: 1405 03:53:10 -5.78 -4.08 -515.401747 2 1 +1.7281 iter: 1406 03:54:11 -5.74 -4.01 -515.401233 2 1 +1.7507 iter: 1407 03:55:12 -6.14 -3.93 -515.402449 2 1 +1.7505 iter: 1408 03:56:13 -6.05 -4.16 -515.401695 2 1 +1.7605 iter: 1409 03:57:15 -6.05 -4.20 -515.402157 2 1 +1.7741 iter: 1410 03:58:15 -6.15 -4.03 -515.402369 2 1 +1.7785 iter: 1411 03:59:16 -5.79 -3.90 -515.402187 2 1 +1.7693 iter: 1412 04:00:15 -5.61 -3.78 -515.403243 2 1 +1.7720 iter: 1413 04:01:15 -5.32 -3.61 -515.405276 2 1 +1.8233 iter: 1414 04:02:15 -5.26 -3.47 -515.404779 2 1 +1.8604 iter: 1415 04:03:15 -5.76 -3.46 -515.406190 2 1 +1.8868 iter: 1416 04:04:15 -5.59 -3.41 -515.405764 2 1 +1.8815 iter: 1417 04:05:15 -5.47 -3.40 -515.404963 2 1 +1.8820 iter: 1418 04:06:16 -5.16 -3.37 -515.399041 2 1 +1.9176 iter: 1419 04:07:17 -4.89 -3.51 -515.398224 2 1 +1.9256 iter: 1420 04:08:18 -4.65 -3.62 -515.396031 3 1 +1.9235 iter: 1421 04:09:19 -4.71 -3.85 -515.399937 3 1 +1.8614 iter: 1422 04:10:21 -4.56 -3.69 -515.401742 3 1 +1.7627 iter: 1423 04:11:22 -4.41 -4.20 -515.401796 2 1 +1.7053 iter: 1424 04:12:23 -5.21 -4.13 -515.400494 2 1 +1.7083 iter: 1425 04:13:25 -5.42 -4.10 -515.401737 2 1 +1.7011 iter: 1426 04:14:26 -5.62 -3.93 -515.401036 2 1 +1.7244 iter: 1427 04:15:27 -6.20 -4.14 -515.401081 2 1 +1.7252 iter: 1428 04:16:28 -6.18 -4.23 -515.401459 2 1 +1.7162 iter: 1429 04:17:29 -5.75 -4.07 -515.401795 2 1 +1.7314 iter: 1430 04:18:30 -5.86 -4.08 -515.400510 2 1 +1.7392 iter: 1431 04:19:32 -5.82 -3.85 -515.401837 2 1 +1.7180 iter: 1432 04:20:34 -5.77 -4.08 -515.402315 2 1 +1.7051 iter: 1433 04:21:34 -5.05 -3.82 -515.401260 2 1 +1.6440 iter: 1434 04:22:34 -5.34 -3.97 -515.400749 2 1 +1.6386 iter: 1435 04:23:34 -5.39 -4.06 -515.400359 2 1 +1.6635 iter: 1436 04:24:34 -5.57 -4.29 -515.401973 2 1 +1.6657 iter: 1437 04:25:34 -6.12 -4.15 -515.400449 2 1 +1.6672 iter: 1438 04:26:34 -5.86 -4.03 -515.400797 2 1 +1.6550 iter: 1439 04:27:34 -5.84 -4.27 -515.400000 2 1 +1.6747 iter: 1440 04:28:35 -5.78 -3.77 -515.400435 2 1 +1.6655 iter: 1441 04:29:35 -5.81 -3.97 -515.400411 2 1 +1.6861 iter: 1442 04:30:36 -6.11 -3.74 -515.400201 2 1 +1.6955 iter: 1443 04:31:36 -6.46 -3.69 -515.401298 2 1 +1.6809 iter: 1444 04:32:36 -6.38 -4.05 -515.401366 2 1 +1.6769 iter: 1445 04:33:36 -5.90 -3.95 -515.401158 2 1 +1.6972 iter: 1446 04:34:37 -5.82 -3.96 -515.400774 2 1 +1.7145 iter: 1447 04:35:37 -6.43 -3.94 -515.400848 2 1 +1.7242 iter: 1448 04:36:37 -6.74 -3.94 -515.400787 2 1 +1.7305 iter: 1449 04:37:38 -4.87 -3.87 -515.406120 3 1 +1.8577 iter: 1450 04:38:38 -4.78 -3.07 -515.400880 3 1 +1.7451 iter: 1451 04:39:38 -5.18 -3.91 -515.406731 3 1 +1.6957 iter: 1452 04:40:38 -5.37 -3.57 -515.403646 2 1 +1.7044 iter: 1453 04:41:39 -5.54 -3.76 -515.404019 2 1 +1.7073 iter: 1454 04:42:39 -5.55 -3.65 -515.401924 2 1 +1.7361 iter: 1455 04:43:39 -5.61 -3.77 -515.403803 2 1 +1.7486 iter: 1456 04:44:39 -5.51 -3.67 -515.401278 2 1 +1.7751 iter: 1457 04:45:38 -5.53 -3.65 -515.401235 2 1 +1.7779 iter: 1458 04:46:38 -5.62 -3.55 -515.401985 2 1 +1.7901 iter: 1459 04:47:38 -4.92 -3.47 -515.461116 3 1 +1.6913 iter: 1460 04:48:38 -4.53 -2.75 -515.469199 3 1 +1.7287 iter: 1461 04:49:38 -4.17 -2.70 -515.427423 3 1 +1.9416 iter: 1462 04:50:38 -3.64 -2.88 -515.558315 3 1 +1.5974 iter: 1463 04:51:38 -3.75 -2.54 -515.440464 2 1 +1.9027 iter: 1464 04:52:38 -4.01 -2.97 -515.441557 2 1 +2.1233 iter: 1465 04:53:38 -3.55 -2.98 -515.694799 3 1 +2.6637 iter: 1466 04:54:38 -3.38 -2.30 -515.500903 3 1 +2.2398 iter: 1467 04:55:38 -3.36 -2.54 -515.415231 3 1 +1.6006 iter: 1468 04:56:39 -3.46 -2.85 -515.458410 3 1 +1.3942 iter: 1469 04:57:39 -3.56 -2.64 -515.386878 3 1 +1.1281 iter: 1470 04:58:39 -4.00 -3.46 -515.395552 2 1 +1.1891 iter: 1471 04:59:39 -4.15 -3.59 -515.425413 3 1 +1.3847 iter: 1472 05:00:39 -4.19 -2.80 -515.398870 3 1 +1.4789 iter: 1473 05:01:39 -4.32 -3.07 -515.401297 3 1 +1.5741 iter: 1474 05:02:39 -4.41 -3.58 -515.396766 3 1 +1.5895 iter: 1475 05:03:39 -4.58 -3.31 -515.407053 3 1 +1.5581 iter: 1476 05:04:40 -4.58 -3.35 -515.405833 3 1 +1.6262 iter: 1477 05:05:40 -4.63 -3.42 -515.407296 3 1 +1.7248 iter: 1478 05:06:40 -4.85 -3.22 -515.417488 2 1 +1.7632 iter: 1479 05:07:39 -4.58 -3.15 -515.411119 3 1 +1.8697 iter: 1480 05:08:39 -4.44 -3.18 -515.406922 2 1 +1.9519 iter: 1481 05:09:39 -4.42 -3.21 -515.400466 2 1 +2.0089 iter: 1482 05:10:39 -4.36 -3.31 -515.422076 3 1 +1.9206 iter: 1483 05:11:39 -3.68 -2.89 -515.424317 2 1 +2.0202 iter: 1484 05:12:40 -3.39 -2.76 -515.411198 3 1 +1.6730 iter: 1485 05:13:41 -3.85 -3.36 -515.408331 3 1 +1.5626 iter: 1486 05:14:42 -4.17 -3.38 -515.407557 2 1 +1.5254 iter: 1487 05:15:43 -4.20 -3.31 -515.404031 3 1 +1.5032 iter: 1488 05:16:45 -4.01 -3.30 -515.395416 3 1 +1.4973 iter: 1489 05:17:45 -4.33 -3.26 -515.401951 3 1 +1.5332 iter: 1490 05:18:46 -4.56 -3.75 -515.400829 2 1 +1.5891 iter: 1491 05:19:48 -4.75 -3.92 -515.400344 2 1 +1.6258 iter: 1492 05:20:49 -5.04 -4.18 -515.402029 2 1 +1.6276 iter: 1493 05:21:50 -5.44 -3.81 -515.400812 2 1 +1.6375 iter: 1494 05:22:51 -6.09 -4.43 -515.400531 2 1 +1.6291 iter: 1495 05:23:52 -6.17 -4.29 -515.401182 2 1 +1.6179 iter: 1496 05:24:53 -6.34 -4.63 -515.401042 2 1 +1.6119 iter: 1497 05:25:55 -6.78 -4.74 -515.400991 2 1 +1.6084 iter: 1498 05:26:56 -7.06 -4.66 -515.400418 2 1 +1.6124 iter: 1499 05:27:57 -7.01 -4.24 -515.400999 2 1 +1.6062 iter: 1500 05:28:58 -7.66 -4.74 -515.400946 2 1 +1.6043 Converged after 1500 iterations. Dipole moment: (-56.592132, -48.769465, -0.419921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.644964) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002636) 1 O ( 0.000000, 0.000000, 0.023825) 2 O ( 0.000000, 0.000000, -0.010950) 3 O ( 0.000000, 0.000000, -0.010948) 4 O ( 0.000000, 0.000000, 0.014040) 5 O ( 0.000000, 0.000000, 0.001920) 6 O ( 0.000000, 0.000000, -0.001998) 7 O ( 0.000000, 0.000000, -0.002005) 8 O ( 0.000000, 0.000000, 0.008961) 9 O ( 0.000000, 0.000000, -0.001581) 10 O ( 0.000000, 0.000000, -0.001196) 11 O ( 0.000000, 0.000000, -0.001249) 12 O ( 0.000000, 0.000000, 0.271332) 13 O ( 0.000000, 0.000000, -0.006191) 14 O ( 0.000000, 0.000000, -0.002655) 15 O ( 0.000000, 0.000000, 0.023887) 16 O ( 0.000000, 0.000000, -0.010886) 17 O ( 0.000000, 0.000000, -0.010884) 18 O ( 0.000000, 0.000000, 0.013565) 19 O ( 0.000000, 0.000000, 0.001930) 20 O ( 0.000000, 0.000000, -0.001622) 21 O ( 0.000000, 0.000000, -0.001622) 22 O ( 0.000000, 0.000000, 0.007850) 23 O ( 0.000000, 0.000000, -0.001441) 24 O ( 0.000000, 0.000000, 0.003208) 25 O ( 0.000000, 0.000000, 0.003184) 26 O ( 0.000000, 0.000000, 0.267840) 27 O ( 0.000000, 0.000000, -0.064867) 28 O ( 0.000000, 0.000000, -0.064297) 29 O ( 0.000000, 0.000000, -0.001297) 30 O ( 0.000000, 0.000000, 0.024164) 31 O ( 0.000000, 0.000000, -0.010886) 32 O ( 0.000000, 0.000000, -0.010886) 33 O ( 0.000000, 0.000000, 0.010149) 34 O ( 0.000000, 0.000000, 0.002168) 35 O ( 0.000000, 0.000000, -0.001631) 36 O ( 0.000000, 0.000000, -0.001640) 37 O ( 0.000000, 0.000000, -0.029165) 38 O ( 0.000000, 0.000000, 0.023523) 39 O ( 0.000000, 0.000000, 0.003221) 40 O ( 0.000000, 0.000000, 0.003200) 41 O ( 0.000000, 0.000000, -0.071228) 42 O ( 0.000000, 0.000000, -0.064699) 43 O ( 0.000000, 0.000000, -0.063684) 44 O ( 0.000000, 0.000000, 0.147420) 45 O ( 0.000000, 0.000000, 0.147174) 46 O ( 0.000000, 0.000000, 0.145684) 47 Ru ( 0.000000, 0.000000, -0.172320) 48 Ru ( 0.000000, 0.000000, 0.596752) 49 Ru ( 0.000000, 0.000000, -0.082682) 50 Ru ( 0.000000, 0.000000, 0.042142) 51 Ru ( 0.000000, 0.000000, -0.061544) 52 Ru ( 0.000000, 0.000000, 0.084597) 53 Ru ( 0.000000, 0.000000, 0.095843) 54 Ru ( 0.000000, 0.000000, -0.172479) 55 Ru ( 0.000000, 0.000000, 0.611556) 56 Ru ( 0.000000, 0.000000, -0.080922) 57 Ru ( 0.000000, 0.000000, 0.049621) 58 Ru ( 0.000000, 0.000000, -0.060748) 59 Ru ( 0.000000, 0.000000, 0.239665) 60 Ru ( 0.000000, 0.000000, 0.094037) 61 Ru ( 0.000000, 0.000000, -0.168502) 62 Ru ( 0.000000, 0.000000, 0.613499) 63 Ru ( 0.000000, 0.000000, -0.108745) 64 Ru ( 0.000000, 0.000000, 0.049478) 65 Ru ( 0.000000, 0.000000, -0.071894) 66 Ru ( 0.000000, 0.000000, 0.247683) 67 Ru ( 0.000000, 0.000000, -1.734910) 68 O ( 0.000000, 0.000000, 0.046182) 69 O ( 0.000000, 0.000000, 0.046352) 70 O ( 0.000000, 0.000000, -0.006127) 71 Ni ( 0.000000, 0.000000, 0.144443) 72 Ni ( 0.000000, 0.000000, 0.131131) 73 Ni ( 0.000000, 0.000000, 0.349648) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +370.188838 Potential: -526.514936 External: +0.000000 XC: -382.519701 Entropy (-ST): -1.789586 Local: +24.339645 -------------------------- Free energy: -516.295739 Extrapolated: -515.400946 Dipole-layer corrected work functions: 5.649590, 6.923596 eV Spin contamination: 3.667407 electrons Fermi level: -6.28659 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.39461 0.24884 -6.30727 0.18384 0 341 -6.38898 0.24524 -6.29994 0.17777 0 342 -6.36838 0.23126 -6.28031 0.16143 0 343 -6.29502 0.17368 -6.21908 0.11245 1 340 -6.35933 0.22474 -6.29004 0.16954 1 341 -6.30942 0.18561 -6.23557 0.12505 1 342 -6.29644 0.17487 -6.20517 0.10233 1 343 -6.24261 0.13060 -6.18642 0.08953 No gap Forces in eV/Ang: 0 O -0.00013 0.00012 -0.38884 1 O 0.00008 0.00809 0.37846 2 O -0.47412 -0.00012 -0.67412 3 O 0.47421 -0.00009 -0.67404 4 O -0.00133 -0.18538 -0.01783 5 O -0.00097 -0.00224 0.46672 6 O -0.02183 -0.00007 -0.06431 7 O 0.02157 -0.00050 -0.06578 8 O 0.00154 -0.32422 -0.01070 9 O -0.00022 -0.07871 -0.21871 10 O 0.07310 0.00152 -0.08700 11 O -0.07251 0.00060 -0.08651 12 O -0.01829 -0.83010 0.06778 13 O 0.04788 0.00609 -0.22940 14 O -0.00017 -0.00229 -0.38860 15 O 0.00047 -0.00613 0.37813 16 O -0.47718 -0.00131 -0.67001 17 O 0.47723 -0.00131 -0.66994 18 O -0.00060 0.18478 -0.03354 19 O -0.00082 -0.01224 0.46377 20 O -0.04994 -0.00145 -0.04035 21 O 0.04953 -0.00132 -0.04198 22 O 0.00479 0.31661 -0.00015 23 O 0.00219 0.08572 -0.20653 24 O -0.01536 0.03024 -0.01692 25 O 0.01283 0.03044 -0.01621 26 O -0.01719 0.83245 0.06771 27 O 0.25452 -0.04277 0.55884 28 O -0.25209 -0.02322 0.56872 29 O 0.00012 -0.00033 -0.39173 30 O 0.00040 -0.00065 0.46426 31 O -0.47755 0.00138 -0.67014 32 O 0.47749 0.00134 -0.67012 33 O -0.00293 0.00298 -0.05125 34 O -0.00204 -0.00293 0.50510 35 O -0.04753 -0.00167 -0.04356 36 O 0.04747 -0.00127 -0.04424 37 O 0.00534 -0.00198 0.30865 38 O 0.00043 0.00728 -0.53191 39 O -0.01645 -0.03092 -0.01976 40 O 0.01346 -0.03067 -0.01847 41 O 0.00745 0.00415 0.20205 42 O 0.25757 0.05467 0.54216 43 O -0.25742 0.03890 0.55413 44 O 0.00008 -0.00305 1.50626 45 O 0.00005 0.00339 1.50651 46 O 0.00008 0.00047 1.50703 47 Ru 0.00000 0.00122 1.66236 48 Ru -0.00036 0.00013 -2.40957 49 Ru -0.00036 0.00225 0.37685 50 Ru 0.00066 -0.00025 -0.32961 51 Ru -0.00177 0.26783 0.75695 52 Ru -0.00138 0.00951 0.14422 53 Ru 0.00382 0.61077 0.42649 54 Ru 0.00001 -0.00133 1.66185 55 Ru -0.00041 -0.00135 -2.44796 56 Ru -0.00132 -0.01149 0.38855 57 Ru 0.00043 0.02546 -0.34741 58 Ru -0.00257 -0.27227 0.75370 59 Ru 0.00019 -0.32688 0.47895 60 Ru 0.00722 -0.60983 0.43042 61 Ru 0.00002 0.00006 1.65728 62 Ru -0.00006 0.00095 -2.44973 63 Ru -0.00117 0.00071 0.42850 64 Ru 0.00017 -0.02146 -0.34569 65 Ru -0.00185 0.00498 -0.22892 66 Ru 0.00065 0.31722 0.47701 67 Ru 0.01064 0.00632 -2.45937 68 O -0.00728 0.07916 -0.03386 69 O -0.00396 -0.07010 -0.03740 70 O -0.04399 0.00404 -0.22393 71 Ni 0.00024 1.09601 -0.01038 72 Ni 0.00036 -1.09538 -0.01184 73 Ni 0.00295 0.00122 -1.63440 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O 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 3.197325 0.000235 20.164012 ( 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 -0.001700 0.010044 23.357941 ( 0.0000, 0.0000, 0.0000) 9 O 3.196381 0.004219 22.718987 ( 0.0000, 0.0000, 0.0000) 10 O 1.244756 1.550937 21.415632 ( 0.0000, 0.0000, 0.0000) 11 O 5.149233 1.551157 21.415544 ( 0.0000, 0.0000, 0.0000) 12 O -0.006921 0.060326 25.811630 ( 0.0000, 0.0000, 0.0000) 13 O 4.407205 1.553603 24.656953 ( 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 3.196869 3.105223 20.165533 ( 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 -0.001677 3.091697 23.355890 ( 0.0000, 0.0000, 0.0000) 23 O 3.194639 3.100952 22.714455 ( 0.0000, 0.0000, 0.0000) 24 O 1.245561 4.651118 21.408991 ( 0.0000, 0.0000, 0.0000) 25 O 5.147062 4.650350 21.408290 ( 0.0000, 0.0000, 0.0000) 26 O -0.007530 3.046774 25.810094 ( 0.0000, 0.0000, 0.0000) 27 O 4.412953 4.694887 24.579065 ( 0.0000, 0.0000, 0.0000) 28 O 1.973458 4.694021 24.576714 ( 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 3.196912 6.216671 20.177822 ( 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 -0.003641 6.214898 23.304288 ( 0.0000, 0.0000, 0.0000) 38 O 3.195847 6.216491 22.625683 ( 0.0000, 0.0000, 0.0000) 39 O 1.245674 7.781151 21.410374 ( 0.0000, 0.0000, 0.0000) 40 O 5.147398 7.781749 21.409568 ( 0.0000, 0.0000, 0.0000) 41 O -0.003699 6.214435 25.712004 ( 0.0000, 0.0000, 0.0000) 42 O 4.413232 7.733380 24.585405 ( 0.0000, 0.0000, 0.0000) 43 O 1.975088 7.735885 24.582796 ( 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 -0.000871 -0.000398 21.450452 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196968 1.551686 21.460834 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194238 -0.032253 24.860485 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000957 3.105190 21.449222 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196246 4.650791 21.452858 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193452 3.134572 24.858677 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001291 6.215874 21.443834 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196653 7.782069 21.454020 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193421 6.213537 24.898309 ( 0.0000, 0.0000, 0.0000) 68 O 3.190036 3.157185 26.542703 ( 0.0000, 0.0000, 0.0000) 69 O 3.199107 -0.044484 26.544697 ( 0.0000, 0.0000, 0.0000) 70 O 1.981708 1.552125 24.659555 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003653 7.746873 24.575160 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003842 4.681621 24.573488 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003490 1.552612 24.717560 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:31:15 -1.82 +inf -515.722667 3 1 +1.3175 iter: 2 05:32:15 -2.60 -2.80 -515.840687 3 1 +1.7187 iter: 3 05:33:15 -3.04 -2.40 -515.946138 3 1 +1.0580 iter: 4 05:34:15 -3.29 -2.36 -515.763978 3 1 +1.5680 iter: 5 05:35:15 -3.57 -2.50 -515.668209 3 1 +1.3387 iter: 6 05:36:15 -4.13 -2.87 -515.642651 3 1 +1.4049 iter: 7 05:37:18 -4.52 -3.21 -515.638720 3 1 +1.4590 iter: 8 05:38:19 -4.70 -3.25 -515.652275 3 1 +1.4129 iter: 9 05:39:20 -4.72 -3.19 -515.637924 3 1 +1.4261 iter: 10 05:40:22 -4.69 -3.39 -515.639006 2 1 +1.4379 iter: 11 05:41:24 -4.97 -3.15 -515.640991 2 1 +1.4013 iter: 12 05:42:25 -4.94 -3.15 -515.641948 2 1 +1.3354 iter: 13 05:43:27 -5.21 -3.26 -515.644425 2 1 +1.2982 iter: 14 05:44:28 -5.25 -3.21 -515.647174 3 1 +1.2644 iter: 15 05:45:29 -5.20 -3.19 -515.646088 2 1 +1.2234 iter: 16 05:46:31 -4.73 -3.28 -515.645592 2 1 +1.2104 iter: 17 05:47:32 -4.69 -3.40 -515.639012 2 1 +1.2951 iter: 18 05:48:34 -5.11 -3.43 -515.640889 2 1 +1.3332 iter: 19 05:49:35 -5.10 -3.76 -515.639262 2 1 +1.3736 iter: 20 05:50:37 -5.11 -3.73 -515.639210 2 1 +1.3815 iter: 21 05:51:38 -5.59 -3.92 -515.638942 2 1 +1.3955 iter: 22 05:52:39 -5.89 -3.77 -515.639967 2 1 +1.3874 iter: 23 05:53:40 -6.12 -3.88 -515.639017 2 1 +1.3934 iter: 24 05:54:40 -6.30 -3.94 -515.639597 2 1 +1.3923 iter: 25 05:55:40 -6.32 -3.90 -515.641699 2 1 +1.4024 iter: 26 05:56:39 -6.00 -3.62 -515.641009 2 1 +1.4216 iter: 27 05:57:39 -5.68 -3.66 -515.639763 2 1 +1.4101 iter: 28 05:58:39 -5.76 -3.81 -515.639514 2 1 +1.4009 iter: 29 05:59:39 -5.99 -3.96 -515.638194 2 1 +1.3800 iter: 30 06:00:39 -5.87 -4.18 -515.639335 2 1 +1.3560 iter: 31 06:01:39 -5.85 -4.16 -515.639482 2 1 +1.3400 iter: 32 06:02:39 -5.87 -4.03 -515.639826 2 1 +1.3218 iter: 33 06:03:39 -5.94 -3.92 -515.640274 2 1 +1.3066 iter: 34 06:04:39 -6.04 -3.92 -515.639984 2 1 +1.3003 iter: 35 06:05:39 -6.01 -3.71 -515.640669 2 1 +1.2800 iter: 36 06:06:39 -6.16 -3.83 -515.640824 2 1 +1.2740 iter: 37 06:07:39 -5.92 -3.85 -515.641360 2 1 +1.2531 iter: 38 06:08:39 -5.49 -3.59 -515.641146 2 1 +1.2424 iter: 39 06:09:39 -5.44 -3.73 -515.640968 2 1 +1.2487 iter: 40 06:10:39 -5.50 -3.86 -515.641815 2 1 +1.2490 iter: 41 06:11:39 -5.56 -3.50 -515.643646 2 1 +1.2351 iter: 42 06:12:39 -5.34 -3.36 -515.641685 2 1 +1.2182 iter: 43 06:13:39 -5.81 -3.61 -515.640577 2 1 +1.2487 iter: 44 06:14:39 -5.17 -3.37 -515.640419 3 1 +1.2761 iter: 45 06:15:39 -4.98 -3.64 -515.640790 3 1 +1.2770 iter: 46 06:16:39 -5.68 -3.76 -515.640557 2 1 +1.2879 iter: 47 06:17:39 -5.79 -3.80 -515.640201 2 1 +1.2987 iter: 48 06:18:38 -5.62 -3.86 -515.640505 2 1 +1.2639 iter: 49 06:19:38 -5.48 -3.86 -515.641319 2 1 +1.2559 iter: 50 06:20:38 -5.94 -3.98 -515.640147 2 1 +1.2655 iter: 51 06:21:38 -6.50 -4.11 -515.640316 1 1 +1.2705 iter: 52 06:22:38 -6.19 -4.23 -515.640044 2 1 +1.2892 iter: 53 06:23:38 -6.14 -4.13 -515.640425 2 1 +1.3012 iter: 54 06:24:38 -6.05 -4.25 -515.640014 2 1 +1.3149 iter: 55 06:25:38 -6.07 -4.25 -515.640682 2 1 +1.3241 iter: 56 06:26:38 -6.07 -3.96 -515.640000 2 1 +1.3410 iter: 57 06:27:38 -6.22 -4.00 -515.640229 2 1 +1.3588 iter: 58 06:28:38 -6.00 -3.87 -515.639551 2 1 +1.3689 iter: 59 06:29:39 -5.91 -3.95 -515.639195 2 1 +1.3673 iter: 60 06:30:39 -6.28 -4.03 -515.638968 2 1 +1.3630 iter: 61 06:31:39 -6.98 -4.15 -515.639651 2 1 +1.3586 iter: 62 06:32:39 -6.73 -4.06 -515.640239 2 1 +1.3628 iter: 63 06:33:39 -5.72 -3.90 -515.638758 2 1 +1.3401 iter: 64 06:34:39 -5.93 -4.59 -515.639105 2 1 +1.3166 iter: 65 06:35:39 -5.73 -4.36 -515.639629 2 1 +1.2999 iter: 66 06:36:39 -5.79 -4.42 -515.639809 2 1 +1.2882 iter: 67 06:37:39 -6.02 -4.30 -515.639600 2 1 +1.2838 iter: 68 06:38:39 -6.25 -4.18 -515.639624 2 1 +1.2836 iter: 69 06:39:38 -6.09 -3.80 -515.640039 2 1 +1.2782 iter: 70 06:40:38 -6.14 -4.12 -515.640518 2 1 +1.2624 iter: 71 06:41:38 -6.43 -4.09 -515.640395 2 1 +1.2581 iter: 72 06:42:38 -6.22 -4.14 -515.641634 2 1 +1.2560 iter: 73 06:43:39 -6.36 -4.03 -515.640918 2 1 +1.2605 iter: 74 06:44:39 -6.21 -3.86 -515.640178 2 1 +1.2717 iter: 75 06:45:40 -5.19 -4.34 -515.638931 2 1 +1.3571 iter: 76 06:46:40 -5.18 -3.48 -515.640745 2 1 +1.3580 iter: 77 06:47:41 -5.69 -3.86 -515.641488 2 1 +1.3894 iter: 78 06:48:42 -5.25 -3.65 -515.640888 2 1 +1.3990 iter: 79 06:49:43 -5.27 -3.67 -515.639655 2 1 +1.3999 iter: 80 06:50:44 -5.67 -3.72 -515.638994 2 1 +1.4006 iter: 81 06:51:45 -6.08 -3.83 -515.638909 2 1 +1.3866 iter: 82 06:52:45 -5.81 -3.92 -515.638384 2 1 +1.3565 iter: 83 06:53:46 -5.73 -4.48 -515.638973 2 1 +1.3225 iter: 84 06:54:47 -5.54 -4.27 -515.639090 2 1 +1.2953 iter: 85 06:55:47 -5.39 -3.90 -515.640102 2 1 +1.2790 iter: 86 06:56:48 -5.47 -3.86 -515.640877 2 1 +1.2529 iter: 87 06:57:49 -5.64 -3.90 -515.640496 2 1 +1.2427 iter: 88 06:58:50 -5.90 -3.89 -515.640020 3 1 +1.2289 iter: 89 06:59:50 -5.61 -3.46 -515.641321 2 1 +1.2116 iter: 90 07:00:49 -5.37 -3.34 -515.641793 2 1 +1.1850 iter: 91 07:01:49 -5.25 -3.31 -515.640898 2 1 +1.1830 iter: 92 07:02:49 -4.71 -3.27 -515.639550 3 1 +1.2073 iter: 93 07:03:48 -4.59 -3.81 -515.640296 2 1 +1.2402 iter: 94 07:04:48 -5.46 -3.91 -515.640534 2 1 +1.2603 iter: 95 07:05:48 -5.47 -4.53 -515.640951 2 1 +1.2951 iter: 96 07:06:49 -5.30 -3.98 -515.641090 2 1 +1.3339 iter: 97 07:07:49 -5.44 -3.83 -515.642213 2 1 +1.3802 iter: 98 07:08:50 -5.21 -3.61 -515.643273 2 1 +1.4325 iter: 99 07:09:51 -5.10 -3.49 -515.641459 2 1 +1.4982 iter: 100 07:10:52 -5.23 -3.42 -515.646141 2 1 +1.5458 iter: 101 07:11:53 -5.11 -3.32 -515.647814 2 1 +1.6095 iter: 102 07:12:54 -4.93 -3.24 -515.651138 2 1 +1.6676 iter: 103 07:13:55 -4.80 -3.16 -515.649870 2 1 +1.7204 iter: 104 07:14:55 -4.80 -3.13 -515.670119 2 1 +1.8642 iter: 105 07:15:56 -4.50 -2.98 -515.674007 3 1 +1.9578 iter: 106 07:16:57 -4.03 -2.93 -515.715488 3 1 +1.7427 iter: 107 07:17:58 -4.37 -2.67 -515.662042 2 1 +1.9122 iter: 108 07:18:58 -4.63 -2.88 -515.687683 3 1 +2.0073 iter: 109 07:19:59 -3.94 -2.82 -515.841412 3 1 +2.2273 iter: 110 07:21:00 -3.14 -2.63 -515.583908 3 1 +2.2705 iter: 111 07:22:01 -3.04 -2.99 -515.571002 2 1 +1.8326 iter: 112 07:23:02 -3.42 -3.22 -515.635444 3 1 +1.3811 iter: 113 07:24:02 -3.17 -3.09 -515.645313 3 1 +1.1728 iter: 114 07:25:02 -3.47 -3.27 -515.648894 3 1 +1.1401 iter: 115 07:26:02 -3.71 -3.28 -515.651916 2 1 +1.0606 iter: 116 07:27:02 -4.16 -3.31 -515.653852 2 1 +1.0332 iter: 117 07:28:02 -3.70 -3.15 -515.637025 3 1 +1.1043 iter: 118 07:29:02 -3.91 -3.29 -515.650862 3 1 +1.0010 iter: 119 07:30:02 -4.10 -3.33 -515.638865 3 1 +1.1474 iter: 120 07:31:02 -4.65 -3.77 -515.639800 2 1 +1.2455 iter: 121 07:32:03 -4.48 -3.68 -515.645355 3 1 +1.4449 iter: 122 07:33:04 -4.23 -3.42 -515.641560 3 1 +1.3415 iter: 123 07:34:04 -4.63 -3.72 -515.636324 3 1 +1.3219 iter: 124 07:35:05 -4.98 -3.56 -515.640866 2 1 +1.2578 iter: 125 07:36:05 -5.53 -4.01 -515.640418 2 1 +1.2814 iter: 126 07:37:05 -5.80 -4.17 -515.640277 2 1 +1.2655 iter: 127 07:38:05 -5.54 -4.30 -515.639876 2 1 +1.2479 iter: 128 07:39:05 -5.34 -4.01 -515.640834 2 1 +1.2685 iter: 129 07:40:05 -5.97 -4.03 -515.640619 2 1 +1.2843 iter: 130 07:41:05 -6.02 -4.05 -515.639879 2 1 +1.3059 iter: 131 07:42:06 -6.10 -4.21 -515.640243 2 1 +1.2963 iter: 132 07:43:06 -5.85 -4.07 -515.640807 2 1 +1.3124 iter: 133 07:44:06 -5.74 -3.80 -515.640649 2 1 +1.3312 iter: 134 07:45:07 -5.41 -3.76 -515.642716 2 1 +1.4152 iter: 135 07:46:06 -5.17 -3.49 -515.647761 2 1 +1.4897 iter: 136 07:47:06 -4.93 -3.33 -515.650844 2 1 +1.5850 iter: 137 07:48:06 -4.79 -3.22 -515.647447 2 1 +1.6157 iter: 138 07:49:06 -4.73 -3.21 -515.648824 2 1 +1.6594 iter: 139 07:50:06 -4.86 -3.17 -515.652955 2 1 +1.7134 iter: 140 07:51:06 -4.70 -3.11 -515.640813 2 1 +1.6723 iter: 141 07:52:06 -5.01 -3.19 -515.654007 2 1 +1.7590 iter: 142 07:53:06 -4.79 -3.11 -515.681812 3 1 +1.7436 iter: 143 07:54:06 -4.50 -2.90 -515.644877 3 1 +1.7285 iter: 144 07:55:06 -3.89 -3.15 -515.620074 3 1 +1.2828 iter: 145 07:56:06 -3.89 -3.18 -515.633845 3 1 +1.1432 iter: 146 07:57:07 -3.98 -3.23 -515.656850 3 1 +1.2354 iter: 147 07:58:07 -3.00 -2.84 -516.096489 3 1 +2.0740 iter: 148 07:59:07 -3.33 -2.20 -515.731891 3 1 +1.8140 iter: 149 08:00:07 -3.57 -2.76 -515.845951 3 1 +2.2548 iter: 150 08:01:08 -2.57 -2.34 -515.780421 3 1 +1.0863 iter: 151 08:02:08 -2.77 -2.44 -515.712071 3 1 +0.4671 iter: 152 08:03:08 -3.05 -2.74 -515.671640 3 1 +0.5033 iter: 153 08:04:08 -3.78 -3.08 -515.684154 3 1 +0.4022 iter: 154 08:05:08 -3.79 -2.96 -515.664673 3 1 +0.5222 iter: 155 08:06:08 -3.84 -3.09 -515.762320 3 1 +0.3253 iter: 156 08:07:08 -3.63 -2.62 -515.779915 3 1 +0.4436 iter: 157 08:08:09 -3.50 -2.58 -515.757186 3 1 +0.6188 iter: 158 08:09:09 -3.64 -2.60 -515.673564 3 1 +0.7880 iter: 159 08:10:08 -3.83 -2.84 -515.706110 3 1 +1.2600 iter: 160 08:11:08 -3.44 -2.72 -515.715755 2 1 +1.1586 iter: 161 08:12:08 -3.15 -2.54 -515.631990 3 1 +0.2988 iter: 162 08:13:08 -3.33 -2.98 -515.667382 3 1 +0.1881 iter: 163 08:14:08 -3.27 -2.94 -515.659659 2 1 +0.2019 iter: 164 08:15:07 -3.57 -3.10 -515.641310 2 1 +0.3865 iter: 165 08:16:08 -3.99 -3.28 -515.639255 3 1 +0.5428 iter: 166 08:17:08 -4.65 -3.75 -515.639079 2 1 +0.6312 iter: 167 08:18:09 -4.96 -3.88 -515.643734 2 1 +0.6469 iter: 168 08:19:09 -5.13 -3.62 -515.639982 2 1 +0.7201 iter: 169 08:20:10 -5.21 -3.76 -515.640869 2 1 +0.7851 iter: 170 08:21:11 -5.14 -3.59 -515.643465 2 1 +0.7854 iter: 171 08:22:11 -5.30 -3.66 -515.640215 2 1 +0.7977 iter: 172 08:23:12 -5.29 -3.86 -515.641038 2 1 +0.7877 iter: 173 08:24:13 -5.73 -3.77 -515.638404 2 1 +0.7819 iter: 174 08:25:14 -5.47 -3.95 -515.642278 2 1 +0.7209 iter: 175 08:26:14 -5.59 -3.65 -515.639654 2 1 +0.7141 iter: 176 08:27:15 -5.60 -4.26 -515.640060 2 1 +0.7257 iter: 177 08:28:16 -6.02 -4.40 -515.640566 2 1 +0.7252 iter: 178 08:29:16 -6.05 -4.43 -515.640315 2 1 +0.7380 iter: 179 08:30:17 -6.11 -4.41 -515.640513 2 1 +0.7638 iter: 180 08:31:18 -6.41 -4.30 -515.639946 2 1 +0.7656 iter: 181 08:32:19 -6.49 -4.29 -515.640286 2 1 +0.7619 iter: 182 08:33:20 -7.44 -4.50 -515.640359 2 1 +0.7646 Converged after 182 iterations. Dipole moment: (-56.604984, -48.107721, -0.425215) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.702032) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.005277) 1 O ( 0.000000, 0.000000, 0.022266) 2 O ( 0.000000, 0.000000, -0.015231) 3 O ( 0.000000, 0.000000, -0.015228) 4 O ( 0.000000, 0.000000, 0.013353) 5 O ( 0.000000, 0.000000, 0.005195) 6 O ( 0.000000, 0.000000, -0.001856) 7 O ( 0.000000, 0.000000, -0.001863) 8 O ( 0.000000, 0.000000, -0.007172) 9 O ( 0.000000, 0.000000, -0.002800) 10 O ( 0.000000, 0.000000, -0.002201) 11 O ( 0.000000, 0.000000, -0.002232) 12 O ( 0.000000, 0.000000, 0.204676) 13 O ( 0.000000, 0.000000, -0.005766) 14 O ( 0.000000, 0.000000, -0.005299) 15 O ( 0.000000, 0.000000, 0.022316) 16 O ( 0.000000, 0.000000, -0.015741) 17 O ( 0.000000, 0.000000, -0.015739) 18 O ( 0.000000, 0.000000, 0.012959) 19 O ( 0.000000, 0.000000, 0.005082) 20 O ( 0.000000, 0.000000, -0.001533) 21 O ( 0.000000, 0.000000, -0.001535) 22 O ( 0.000000, 0.000000, -0.006375) 23 O ( 0.000000, 0.000000, -0.002680) 24 O ( 0.000000, 0.000000, 0.001710) 25 O ( 0.000000, 0.000000, 0.001697) 26 O ( 0.000000, 0.000000, 0.203834) 27 O ( 0.000000, 0.000000, -0.069168) 28 O ( 0.000000, 0.000000, -0.068669) 29 O ( 0.000000, 0.000000, -0.005318) 30 O ( 0.000000, 0.000000, 0.022364) 31 O ( 0.000000, 0.000000, -0.015790) 32 O ( 0.000000, 0.000000, -0.015789) 33 O ( 0.000000, 0.000000, 0.009264) 34 O ( 0.000000, 0.000000, 0.004004) 35 O ( 0.000000, 0.000000, -0.001538) 36 O ( 0.000000, 0.000000, -0.001549) 37 O ( 0.000000, 0.000000, -0.033012) 38 O ( 0.000000, 0.000000, 0.025378) 39 O ( 0.000000, 0.000000, 0.001871) 40 O ( 0.000000, 0.000000, 0.001865) 41 O ( 0.000000, 0.000000, -0.095534) 42 O ( 0.000000, 0.000000, -0.068906) 43 O ( 0.000000, 0.000000, -0.067874) 44 O ( 0.000000, 0.000000, 0.144398) 45 O ( 0.000000, 0.000000, 0.144184) 46 O ( 0.000000, 0.000000, 0.141851) 47 Ru ( 0.000000, 0.000000, -0.233851) 48 Ru ( 0.000000, 0.000000, 0.582501) 49 Ru ( 0.000000, 0.000000, -0.082356) 50 Ru ( 0.000000, 0.000000, 0.060194) 51 Ru ( 0.000000, 0.000000, -0.088694) 52 Ru ( 0.000000, 0.000000, 0.048107) 53 Ru ( 0.000000, 0.000000, 0.072689) 54 Ru ( 0.000000, 0.000000, -0.232209) 55 Ru ( 0.000000, 0.000000, 0.588612) 56 Ru ( 0.000000, 0.000000, -0.081583) 57 Ru ( 0.000000, 0.000000, 0.060550) 58 Ru ( 0.000000, 0.000000, -0.088721) 59 Ru ( 0.000000, 0.000000, 0.230993) 60 Ru ( 0.000000, 0.000000, 0.073243) 61 Ru ( 0.000000, 0.000000, -0.246819) 62 Ru ( 0.000000, 0.000000, 0.590017) 63 Ru ( 0.000000, 0.000000, -0.107821) 64 Ru ( 0.000000, 0.000000, 0.060623) 65 Ru ( 0.000000, 0.000000, -0.048538) 66 Ru ( 0.000000, 0.000000, 0.235501) 67 Ru ( 0.000000, 0.000000, -1.691749) 68 O ( 0.000000, 0.000000, 0.033129) 69 O ( 0.000000, 0.000000, 0.031776) 70 O ( 0.000000, 0.000000, -0.005770) 71 Ni ( 0.000000, 0.000000, 0.034732) 72 Ni ( 0.000000, 0.000000, 0.043888) 73 Ni ( 0.000000, 0.000000, 0.199489) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +369.329047 Potential: -525.875160 External: +0.000000 XC: -382.534002 Entropy (-ST): -1.772716 Local: +24.326113 -------------------------- Free energy: -516.526717 Extrapolated: -515.640359 Dipole-layer corrected work functions: 5.650217, 6.940284 eV Spin contamination: 3.939233 electrons Fermi level: -6.29525 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38242 0.23503 -6.33759 0.20143 0 341 -6.37752 0.23161 -6.32731 0.19316 0 342 -6.36747 0.22436 -6.31241 0.18093 0 343 -6.29154 0.16357 -6.24521 0.12581 1 340 -6.35141 0.21228 -6.31120 0.17993 1 341 -6.29963 0.17032 -6.27834 0.15261 1 342 -6.28754 0.16024 -6.22583 0.11104 1 343 -6.21576 0.10370 -6.21055 0.10002 No gap Forces in eV/Ang: 0 O -0.00014 0.00036 -0.38602 1 O 0.00009 0.01014 0.39042 2 O -0.46892 -0.00007 -0.67146 3 O 0.46901 -0.00004 -0.67138 4 O -0.00107 -0.13679 0.03201 5 O -0.00102 0.01079 0.52866 6 O -0.02301 -0.00016 -0.06301 7 O 0.02277 -0.00060 -0.06453 8 O 0.00142 -0.18261 0.09617 9 O 0.00014 -0.05662 -0.10787 10 O 0.07715 0.00167 -0.00252 11 O -0.07950 0.00066 -0.00254 12 O -0.00184 -0.61444 -0.10121 13 O 0.07864 0.00228 -0.21485 14 O -0.00018 -0.00244 -0.38601 15 O 0.00047 -0.00810 0.39015 16 O -0.46903 -0.00036 -0.66787 17 O 0.46908 -0.00036 -0.66779 18 O -0.00038 0.14482 0.01478 19 O -0.00090 -0.02499 0.52672 20 O -0.04939 0.00196 -0.04764 21 O 0.04896 0.00206 -0.04936 22 O 0.00440 0.18074 0.11584 23 O 0.00228 0.06200 -0.09589 24 O -0.03299 0.01792 0.03030 25 O 0.03010 0.01775 0.03120 26 O 0.00284 0.61743 -0.10961 27 O 0.20293 -0.15673 0.47829 28 O -0.20727 -0.15619 0.48243 29 O 0.00012 -0.00038 -0.38570 30 O 0.00042 -0.00067 0.46200 31 O -0.46910 0.00039 -0.66801 32 O 0.46905 0.00035 -0.66798 33 O -0.00326 0.00115 -0.01461 34 O -0.00212 -0.00334 0.49045 35 O -0.04712 -0.00500 -0.05089 36 O 0.04705 -0.00459 -0.05167 37 O 0.00104 0.00153 0.31791 38 O 0.00356 0.00451 -0.19378 39 O -0.03302 -0.01936 0.02748 40 O 0.03016 -0.01908 0.02883 41 O 0.00763 0.00559 0.11274 42 O 0.19824 0.16219 0.46575 43 O -0.20346 0.15323 0.47882 44 O 0.00007 -0.00043 1.50777 45 O 0.00005 0.00083 1.50793 46 O 0.00008 0.00039 1.51101 47 Ru -0.00000 0.00136 1.65781 48 Ru -0.00036 0.00009 -2.41279 49 Ru -0.00042 -0.01452 0.38321 50 Ru 0.00067 -0.00041 -0.29145 51 Ru -0.00115 0.11315 0.39335 52 Ru -0.00162 0.00745 -0.01385 53 Ru 0.00129 0.37607 0.18509 54 Ru 0.00001 -0.00133 1.65764 55 Ru -0.00041 0.00114 -2.44572 56 Ru -0.00136 0.00554 0.39294 57 Ru 0.00051 0.00330 -0.31937 58 Ru -0.00171 -0.11639 0.39107 59 Ru -0.00080 -0.23555 0.19221 60 Ru 0.00567 -0.36730 0.19020 61 Ru 0.00002 -0.00010 1.64943 62 Ru -0.00006 -0.00154 -2.44732 63 Ru -0.00130 0.00054 0.47310 64 Ru 0.00024 0.00095 -0.31802 65 Ru -0.00164 0.00353 -0.17508 66 Ru -0.00025 0.23058 0.19044 67 Ru 0.00390 0.00134 -2.44968 68 O -0.00864 0.06575 0.19089 69 O -0.00267 -0.05355 0.19167 70 O -0.08271 -0.00067 -0.21342 71 Ni 0.00236 0.75423 0.08953 72 Ni 0.00207 -0.74102 0.09330 73 Ni -0.00008 -0.00192 -1.30743 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197307 -0.002150 20.164377 ( 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 -0.001677 0.006617 23.359172 ( 0.0000, 0.0000, 0.0000) 9 O 3.196382 0.003225 22.716876 ( 0.0000, 0.0000, 0.0000) 10 O 1.246002 1.550964 21.415324 ( 0.0000, 0.0000, 0.0000) 11 O 5.147958 1.551168 21.415236 ( 0.0000, 0.0000, 0.0000) 12 O -0.007003 0.049618 25.810514 ( 0.0000, 0.0000, 0.0000) 13 O 4.408391 1.553652 24.653401 ( 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 3.196862 3.107712 20.165622 ( 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 -0.001604 3.095076 23.357413 ( 0.0000, 0.0000, 0.0000) 23 O 3.194676 3.102039 22.712541 ( 0.0000, 0.0000, 0.0000) 24 O 1.245079 4.651449 21.409336 ( 0.0000, 0.0000, 0.0000) 25 O 5.147499 4.650680 21.408649 ( 0.0000, 0.0000, 0.0000) 26 O -0.007547 3.057528 25.808867 ( 0.0000, 0.0000, 0.0000) 27 O 4.416428 4.692690 24.587124 ( 0.0000, 0.0000, 0.0000) 28 O 1.969934 4.691894 24.584859 ( 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 3.196860 6.216696 20.177468 ( 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 -0.003611 6.214912 23.309445 ( 0.0000, 0.0000, 0.0000) 38 O 3.195895 6.216573 22.621451 ( 0.0000, 0.0000, 0.0000) 39 O 1.245188 7.780799 21.410673 ( 0.0000, 0.0000, 0.0000) 40 O 5.147838 7.781401 21.409888 ( 0.0000, 0.0000, 0.0000) 41 O -0.003575 6.214522 25.714126 ( 0.0000, 0.0000, 0.0000) 42 O 4.416655 7.735686 24.593246 ( 0.0000, 0.0000, 0.0000) 43 O 1.971597 7.738024 24.590846 ( 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 -0.000892 0.001938 21.458021 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196942 1.551814 21.461109 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194267 -0.025375 24.864268 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000988 3.102798 21.456750 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196236 4.646659 21.456901 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193549 3.127811 24.862541 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001318 6.215936 21.440807 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196652 7.786105 21.458034 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193506 6.213574 24.858309 ( 0.0000, 0.0000, 0.0000) 68 O 3.189899 3.158300 26.545106 ( 0.0000, 0.0000, 0.0000) 69 O 3.199059 -0.045410 26.547099 ( 0.0000, 0.0000, 0.0000) 70 O 1.980481 1.552129 24.656039 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003621 7.760261 24.576304 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003814 4.668409 24.574677 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003481 1.552591 24.695193 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:35:34 -1.85 +inf -516.145929 3 1 +0.8759 iter: 2 08:36:34 -1.87 -2.33 -551.496990 4 1 +0.1352 iter: 3 08:37:34 -2.04 -1.34 -515.854278 4 1 -0.0308 iter: 4 08:38:34 -2.56 -2.42 -516.085645 3 1 +0.6088 iter: 5 08:39:34 -3.20 -2.31 -515.864888 3 1 +0.6198 iter: 6 08:40:34 -3.51 -2.77 -515.921058 2 1 +0.7716 iter: 7 08:41:35 -3.96 -2.56 -515.854444 3 1 +0.6797 iter: 8 08:42:36 -4.01 -2.99 -515.889111 3 1 +0.6409 iter: 9 08:43:37 -4.01 -2.75 -515.856880 2 1 +0.7306 iter: 10 08:44:38 -4.21 -3.05 -515.847767 3 1 +0.7937 iter: 11 08:45:39 -4.64 -3.10 -515.850344 3 1 +0.7831 iter: 12 08:46:40 -4.49 -3.05 -515.845495 3 1 +0.8551 iter: 13 08:47:41 -4.40 -2.88 -515.841471 3 1 +0.7763 iter: 14 08:48:42 -5.04 -3.28 -515.841742 2 1 +0.7578 iter: 15 08:49:43 -5.28 -3.23 -515.843638 2 1 +0.7525 iter: 16 08:50:44 -5.43 -3.14 -515.842605 3 1 +0.7068 iter: 17 08:51:45 -5.65 -3.29 -515.841417 2 1 +0.6906 iter: 18 08:52:46 -5.40 -3.24 -515.844728 2 1 +0.6550 iter: 19 08:53:47 -5.30 -3.26 -515.846210 2 1 +0.6649 iter: 20 08:54:49 -4.56 -3.17 -515.844593 3 1 +0.6223 iter: 21 08:55:50 -4.51 -3.24 -515.836864 2 1 +0.7130 iter: 22 08:56:54 -4.97 -3.27 -515.840224 3 1 +0.7130 iter: 23 08:57:57 -4.85 -3.27 -515.843115 3 1 +0.7571 iter: 24 08:58:57 -4.42 -3.28 -515.838765 3 1 +0.7567 iter: 25 08:59:58 -4.62 -3.46 -515.837213 2 1 +0.7767 iter: 26 09:01:00 -4.89 -3.37 -515.836872 3 1 +0.7624 iter: 27 09:02:02 -4.92 -3.62 -515.841909 2 1 +0.7526 iter: 28 09:03:04 -5.18 -3.38 -515.840125 2 1 +0.8003 iter: 29 09:04:06 -5.13 -3.45 -515.838979 3 1 +0.8211 iter: 30 09:05:08 -4.98 -3.38 -515.835218 2 1 +0.8464 iter: 31 09:06:09 -5.20 -3.86 -515.835316 2 1 +0.8440 iter: 32 09:07:11 -5.62 -3.92 -515.834742 2 1 +0.8444 iter: 33 09:08:13 -5.29 -3.60 -515.837582 2 1 +0.8201 iter: 34 09:09:15 -5.56 -3.78 -515.836801 2 1 +0.8275 iter: 35 09:10:17 -5.84 -3.77 -515.836314 2 1 +0.8432 iter: 36 09:11:19 -6.05 -4.03 -515.837149 2 1 +0.8353 iter: 37 09:12:21 -6.06 -3.70 -515.835640 2 1 +0.8460 iter: 38 09:13:23 -6.30 -4.23 -515.835836 2 1 +0.8471 iter: 39 09:14:25 -6.13 -4.34 -515.836129 2 1 +0.8501 iter: 40 09:15:27 -6.63 -4.17 -515.835948 2 1 +0.8607 iter: 41 09:16:29 -6.63 -4.33 -515.835651 2 1 +0.8616 iter: 42 09:17:31 -7.05 -4.47 -515.835908 2 1 +0.8633 iter: 43 09:18:32 -7.27 -4.52 -515.835690 2 1 +0.8658 iter: 44 09:19:34 -6.89 -4.61 -515.836381 2 1 +0.8637 iter: 45 09:20:36 -6.81 -4.23 -515.835423 2 1 +0.8780 iter: 46 09:21:37 -7.31 -4.42 -515.836008 2 1 +0.8769 iter: 47 09:22:40 -7.42 -4.68 -515.835885 2 1 +0.8777 Converged after 47 iterations. Dipole moment: (-56.618468, -47.380042, -0.433215) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.860182) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004214) 1 O ( 0.000000, 0.000000, 0.022634) 2 O ( 0.000000, 0.000000, -0.013546) 3 O ( 0.000000, 0.000000, -0.013544) 4 O ( 0.000000, 0.000000, 0.012728) 5 O ( 0.000000, 0.000000, 0.003888) 6 O ( 0.000000, 0.000000, -0.001908) 7 O ( 0.000000, 0.000000, -0.001916) 8 O ( 0.000000, 0.000000, -0.002338) 9 O ( 0.000000, 0.000000, -0.002335) 10 O ( 0.000000, 0.000000, -0.001875) 11 O ( 0.000000, 0.000000, -0.001902) 12 O ( 0.000000, 0.000000, 0.194797) 13 O ( 0.000000, 0.000000, -0.005802) 14 O ( 0.000000, 0.000000, -0.004217) 15 O ( 0.000000, 0.000000, 0.022683) 16 O ( 0.000000, 0.000000, -0.013843) 17 O ( 0.000000, 0.000000, -0.013840) 18 O ( 0.000000, 0.000000, 0.012431) 19 O ( 0.000000, 0.000000, 0.003797) 20 O ( 0.000000, 0.000000, -0.001630) 21 O ( 0.000000, 0.000000, -0.001633) 22 O ( 0.000000, 0.000000, -0.002603) 23 O ( 0.000000, 0.000000, -0.002195) 24 O ( 0.000000, 0.000000, 0.002120) 25 O ( 0.000000, 0.000000, 0.002104) 26 O ( 0.000000, 0.000000, 0.191109) 27 O ( 0.000000, 0.000000, -0.072262) 28 O ( 0.000000, 0.000000, -0.071844) 29 O ( 0.000000, 0.000000, -0.003830) 30 O ( 0.000000, 0.000000, 0.022724) 31 O ( 0.000000, 0.000000, -0.013879) 32 O ( 0.000000, 0.000000, -0.013878) 33 O ( 0.000000, 0.000000, 0.007854) 34 O ( 0.000000, 0.000000, 0.003299) 35 O ( 0.000000, 0.000000, -0.001634) 36 O ( 0.000000, 0.000000, -0.001645) 37 O ( 0.000000, 0.000000, -0.031682) 38 O ( 0.000000, 0.000000, 0.028469) 39 O ( 0.000000, 0.000000, 0.002175) 40 O ( 0.000000, 0.000000, 0.002163) 41 O ( 0.000000, 0.000000, -0.084459) 42 O ( 0.000000, 0.000000, -0.071953) 43 O ( 0.000000, 0.000000, -0.070892) 44 O ( 0.000000, 0.000000, 0.143220) 45 O ( 0.000000, 0.000000, 0.143001) 46 O ( 0.000000, 0.000000, 0.141370) 47 Ru ( 0.000000, 0.000000, -0.208789) 48 Ru ( 0.000000, 0.000000, 0.578614) 49 Ru ( 0.000000, 0.000000, -0.084698) 50 Ru ( 0.000000, 0.000000, 0.053145) 51 Ru ( 0.000000, 0.000000, -0.076749) 52 Ru ( 0.000000, 0.000000, 0.054193) 53 Ru ( 0.000000, 0.000000, 0.082474) 54 Ru ( 0.000000, 0.000000, -0.207761) 55 Ru ( 0.000000, 0.000000, 0.588956) 56 Ru ( 0.000000, 0.000000, -0.083627) 57 Ru ( 0.000000, 0.000000, 0.056081) 58 Ru ( 0.000000, 0.000000, -0.076812) 59 Ru ( 0.000000, 0.000000, 0.229339) 60 Ru ( 0.000000, 0.000000, 0.082204) 61 Ru ( 0.000000, 0.000000, -0.217021) 62 Ru ( 0.000000, 0.000000, 0.590451) 63 Ru ( 0.000000, 0.000000, -0.110636) 64 Ru ( 0.000000, 0.000000, 0.056034) 65 Ru ( 0.000000, 0.000000, -0.051084) 66 Ru ( 0.000000, 0.000000, 0.234331) 67 Ru ( 0.000000, 0.000000, -1.647925) 68 O ( 0.000000, 0.000000, 0.036109) 69 O ( 0.000000, 0.000000, 0.035792) 70 O ( 0.000000, 0.000000, -0.005767) 71 Ni ( 0.000000, 0.000000, 0.056665) 72 Ni ( 0.000000, 0.000000, 0.059381) 73 Ni ( 0.000000, 0.000000, 0.209160) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.913294 Potential: -525.580737 External: +0.000000 XC: -382.611557 Entropy (-ST): -1.761155 Local: +24.323693 -------------------------- Free energy: -516.716462 Extrapolated: -515.835885 Dipole-layer corrected work functions: 5.651216, 6.965552 eV Spin contamination: 3.767189 electrons Fermi level: -6.30838 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.39741 0.23632 -6.34216 0.19455 0 341 -6.39634 0.23558 -6.33948 0.19237 0 342 -6.38087 0.22456 -6.32777 0.18277 0 343 -6.30136 0.16082 -6.26047 0.12748 1 340 -6.36821 0.21509 -6.31953 0.17594 1 341 -6.31770 0.17443 -6.29934 0.15913 1 342 -6.30663 0.16520 -6.23335 0.10691 1 343 -6.22996 0.10447 -6.22011 0.09754 No gap Forces in eV/Ang: 0 O -0.00015 0.00110 -0.38938 1 O 0.00010 0.01100 0.39392 2 O -0.47060 -0.00012 -0.67396 3 O 0.47070 -0.00009 -0.67389 4 O -0.00118 -0.08607 0.05248 5 O -0.00108 0.01859 0.56612 6 O -0.02418 -0.00034 -0.06104 7 O 0.02395 -0.00079 -0.06258 8 O -0.00072 -0.06925 0.10196 9 O 0.00069 -0.03605 -0.04325 10 O 0.06935 0.00062 0.04575 11 O -0.07411 -0.00020 0.04504 12 O -0.00459 -0.46044 -0.24036 13 O 0.06606 -0.00084 -0.19307 14 O -0.00019 -0.00312 -0.38934 15 O 0.00046 -0.00908 0.39338 16 O -0.47222 0.00014 -0.67105 17 O 0.47227 0.00015 -0.67097 18 O -0.00058 0.09473 0.03777 19 O -0.00099 -0.03299 0.56435 20 O -0.04815 0.00499 -0.05382 21 O 0.04772 0.00505 -0.05561 22 O 0.00259 0.07678 0.12404 23 O 0.00321 0.04052 -0.02838 24 O -0.03854 0.01430 0.05680 25 O 0.03632 0.01387 0.05864 26 O -0.00264 0.45397 -0.23704 27 O 0.15433 -0.22660 0.42205 28 O -0.17474 -0.23753 0.41764 29 O 0.00010 -0.00045 -0.38890 30 O 0.00045 -0.00057 0.45355 31 O -0.47244 -0.00006 -0.67115 32 O 0.47239 -0.00011 -0.67111 33 O -0.00337 0.00045 -0.00219 34 O -0.00223 -0.00313 0.47221 35 O -0.04606 -0.00778 -0.05680 36 O 0.04598 -0.00733 -0.05768 37 O 0.00099 0.00660 0.25503 38 O 0.00217 0.00159 0.11666 39 O -0.03760 -0.01574 0.05358 40 O 0.03608 -0.01551 0.05581 41 O 0.00693 0.00749 0.05410 42 O 0.14438 0.23326 0.40944 43 O -0.15756 0.23393 0.41422 44 O 0.00008 -0.00081 1.49908 45 O 0.00006 0.00111 1.49932 46 O 0.00007 0.00045 1.50433 47 Ru -0.00000 0.00133 1.66121 48 Ru -0.00037 0.00006 -2.42263 49 Ru -0.00046 -0.02908 0.38323 50 Ru 0.00068 -0.00047 -0.27472 51 Ru -0.00093 0.02656 0.16184 52 Ru -0.00174 0.00580 -0.09274 53 Ru -0.00049 0.22584 0.15342 54 Ru 0.00001 -0.00140 1.66090 55 Ru -0.00041 -0.00049 -2.45412 56 Ru -0.00135 0.02040 0.39106 57 Ru 0.00056 -0.01403 -0.30870 58 Ru -0.00133 -0.02814 0.16381 59 Ru -0.00141 -0.16129 -0.00971 60 Ru 0.00355 -0.21532 0.15659 61 Ru 0.00002 0.00001 1.65308 62 Ru -0.00008 0.00013 -2.45554 63 Ru -0.00144 0.00059 0.50659 64 Ru 0.00030 0.01829 -0.30716 65 Ru -0.00157 0.00112 -0.07710 66 Ru -0.00081 0.15988 -0.01087 67 Ru 0.00171 0.00625 -2.40037 68 O -0.00760 0.04524 0.21667 69 O -0.00285 -0.03590 0.21840 70 O -0.07651 -0.00558 -0.19913 71 Ni 0.00283 0.41981 0.17374 72 Ni 0.00186 -0.40010 0.17605 73 Ni -0.00261 -0.00305 -0.95271 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197287 -0.004000 20.164937 ( 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 -0.001680 0.004372 23.360349 ( 0.0000, 0.0000, 0.0000) 9 O 3.196390 0.002446 22.715396 ( 0.0000, 0.0000, 0.0000) 10 O 1.247163 1.550977 21.415504 ( 0.0000, 0.0000, 0.0000) 11 O 5.146741 1.551168 21.415410 ( 0.0000, 0.0000, 0.0000) 12 O -0.007143 0.040394 25.807858 ( 0.0000, 0.0000, 0.0000) 13 O 4.409395 1.553668 24.650050 ( 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 3.196852 3.109663 20.165935 ( 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 -0.001552 3.097382 23.358905 ( 0.0000, 0.0000, 0.0000) 23 O 3.194725 3.102904 22.711297 ( 0.0000, 0.0000, 0.0000) 24 O 1.244543 4.651757 21.409955 ( 0.0000, 0.0000, 0.0000) 25 O 5.147997 4.650983 21.409294 ( 0.0000, 0.0000, 0.0000) 26 O -0.007661 3.066680 25.806257 ( 0.0000, 0.0000, 0.0000) 27 O 4.419413 4.689735 24.594706 ( 0.0000, 0.0000, 0.0000) 28 O 1.966705 4.688890 24.592428 ( 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 3.196806 6.216714 20.177215 ( 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 -0.003574 6.214985 23.313877 ( 0.0000, 0.0000, 0.0000) 38 O 3.195922 6.216624 22.620605 ( 0.0000, 0.0000, 0.0000) 39 O 1.244659 7.780471 21.411241 ( 0.0000, 0.0000, 0.0000) 40 O 5.148335 7.781077 21.410489 ( 0.0000, 0.0000, 0.0000) 41 O -0.003458 6.214631 25.715664 ( 0.0000, 0.0000, 0.0000) 42 O 4.419531 7.738776 24.600601 ( 0.0000, 0.0000, 0.0000) 43 O 1.968559 7.741055 24.598308 ( 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 -0.000911 0.003429 21.463283 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196915 1.551926 21.460608 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194277 -0.019964 24.868039 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001015 3.101269 21.462024 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196220 4.643275 21.458853 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193624 3.122532 24.866366 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001346 6.215971 21.438895 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196645 7.789430 21.459964 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193574 6.213681 24.818309 ( 0.0000, 0.0000, 0.0000) 68 O 3.189776 3.159192 26.547565 ( 0.0000, 0.0000, 0.0000) 69 O 3.199007 -0.046151 26.549564 ( 0.0000, 0.0000, 0.0000) 70 O 1.979366 1.552077 24.652636 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003586 7.770106 24.578391 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003790 4.658807 24.576784 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003501 1.552559 24.676508 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:24:57 -1.96 +inf -516.373251 3 1 +0.5723 iter: 2 09:25:59 -1.85 -2.35 -557.362830 4 1 +0.1327 iter: 3 09:27:02 -1.98 -1.33 -516.214888 4 1 -0.0676 iter: 4 09:28:04 -2.82 -2.28 -516.007918 3 1 +0.3597 iter: 5 09:29:06 -3.33 -2.72 -516.006227 3 1 +0.5619 iter: 6 09:30:07 -3.66 -2.92 -516.002753 3 1 +0.6503 iter: 7 09:31:10 -3.81 -3.07 -516.010185 3 1 +0.6668 iter: 8 09:32:12 -4.24 -2.95 -515.998475 3 1 +0.7789 iter: 9 09:33:15 -4.17 -3.18 -516.040175 3 1 +0.9723 iter: 10 09:34:17 -4.17 -2.66 -516.007247 3 1 +0.8077 iter: 11 09:35:19 -4.53 -3.15 -515.997997 3 1 +0.7975 iter: 12 09:36:21 -4.66 -3.19 -516.003828 3 1 +0.9010 iter: 13 09:37:23 -4.68 -2.93 -515.993998 3 1 +0.8758 iter: 14 09:38:25 -4.80 -3.34 -515.998076 2 1 +0.8984 iter: 15 09:39:27 -4.79 -3.08 -515.998025 3 1 +0.8537 iter: 16 09:40:29 -5.00 -3.64 -515.998077 3 1 +0.8539 iter: 17 09:41:32 -5.09 -3.52 -515.997323 2 1 +0.8667 iter: 18 09:42:34 -5.29 -3.50 -515.997597 2 1 +0.8884 iter: 19 09:43:36 -5.46 -3.44 -515.995785 2 1 +0.9152 iter: 20 09:44:38 -5.29 -3.46 -515.994442 2 1 +0.9313 iter: 21 09:45:40 -5.42 -3.46 -515.990649 2 1 +1.0052 iter: 22 09:46:42 -5.43 -3.23 -515.993717 2 1 +0.9803 iter: 23 09:47:45 -5.10 -3.61 -515.991541 2 1 +0.9850 iter: 24 09:48:47 -5.26 -3.71 -515.993532 3 1 +0.9509 iter: 25 09:49:49 -5.34 -3.73 -515.994718 2 1 +0.8933 iter: 26 09:50:51 -5.50 -3.88 -515.995265 2 1 +0.8646 iter: 27 09:51:54 -5.57 -3.87 -515.992662 2 1 +0.8796 iter: 28 09:52:56 -5.73 -3.70 -515.994899 2 1 +0.8610 iter: 29 09:53:58 -6.22 -4.13 -515.995074 2 1 +0.8452 iter: 30 09:55:00 -5.97 -3.78 -515.993865 2 1 +0.8621 iter: 31 09:56:02 -6.16 -4.02 -515.994829 2 1 +0.8607 iter: 32 09:57:05 -6.59 -4.11 -515.994773 2 1 +0.8626 iter: 33 09:58:06 -6.80 -4.14 -515.993630 2 1 +0.8718 iter: 34 09:59:09 -6.79 -4.12 -515.994844 2 1 +0.8643 iter: 35 10:00:11 -6.84 -4.13 -515.994437 2 1 +0.8727 iter: 36 10:01:13 -6.70 -4.17 -515.994501 2 1 +0.8737 iter: 37 10:02:15 -7.34 -4.43 -515.994517 2 1 +0.8748 iter: 38 10:03:17 -7.35 -4.46 -515.994399 2 1 +0.8743 iter: 39 10:04:20 -7.47 -4.55 -515.994447 2 1 +0.8740 Converged after 39 iterations. Dipole moment: (-56.621580, -46.726270, -0.439674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.868187) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003910) 1 O ( 0.000000, 0.000000, 0.022761) 2 O ( 0.000000, 0.000000, -0.012977) 3 O ( 0.000000, 0.000000, -0.012975) 4 O ( 0.000000, 0.000000, 0.011645) 5 O ( 0.000000, 0.000000, 0.003595) 6 O ( 0.000000, 0.000000, -0.001945) 7 O ( 0.000000, 0.000000, -0.001953) 8 O ( 0.000000, 0.000000, -0.001939) 9 O ( 0.000000, 0.000000, -0.003233) 10 O ( 0.000000, 0.000000, -0.001815) 11 O ( 0.000000, 0.000000, -0.001836) 12 O ( 0.000000, 0.000000, 0.173175) 13 O ( 0.000000, 0.000000, -0.005854) 14 O ( 0.000000, 0.000000, -0.003915) 15 O ( 0.000000, 0.000000, 0.022809) 16 O ( 0.000000, 0.000000, -0.013150) 17 O ( 0.000000, 0.000000, -0.013148) 18 O ( 0.000000, 0.000000, 0.011425) 19 O ( 0.000000, 0.000000, 0.003516) 20 O ( 0.000000, 0.000000, -0.001687) 21 O ( 0.000000, 0.000000, -0.001690) 22 O ( 0.000000, 0.000000, -0.002350) 23 O ( 0.000000, 0.000000, -0.003077) 24 O ( 0.000000, 0.000000, 0.001975) 25 O ( 0.000000, 0.000000, 0.001962) 26 O ( 0.000000, 0.000000, 0.168718) 27 O ( 0.000000, 0.000000, -0.074668) 28 O ( 0.000000, 0.000000, -0.074295) 29 O ( 0.000000, 0.000000, -0.003323) 30 O ( 0.000000, 0.000000, 0.022731) 31 O ( 0.000000, 0.000000, -0.013180) 32 O ( 0.000000, 0.000000, -0.013179) 33 O ( 0.000000, 0.000000, 0.006999) 34 O ( 0.000000, 0.000000, 0.003065) 35 O ( 0.000000, 0.000000, -0.001690) 36 O ( 0.000000, 0.000000, -0.001701) 37 O ( 0.000000, 0.000000, -0.029739) 38 O ( 0.000000, 0.000000, 0.029594) 39 O ( 0.000000, 0.000000, 0.002012) 40 O ( 0.000000, 0.000000, 0.002001) 41 O ( 0.000000, 0.000000, -0.083223) 42 O ( 0.000000, 0.000000, -0.074397) 43 O ( 0.000000, 0.000000, -0.073273) 44 O ( 0.000000, 0.000000, 0.143178) 45 O ( 0.000000, 0.000000, 0.142972) 46 O ( 0.000000, 0.000000, 0.141616) 47 Ru ( 0.000000, 0.000000, -0.199884) 48 Ru ( 0.000000, 0.000000, 0.578129) 49 Ru ( 0.000000, 0.000000, -0.086937) 50 Ru ( 0.000000, 0.000000, 0.051048) 51 Ru ( 0.000000, 0.000000, -0.074123) 52 Ru ( 0.000000, 0.000000, 0.045313) 53 Ru ( 0.000000, 0.000000, 0.090756) 54 Ru ( 0.000000, 0.000000, -0.199081) 55 Ru ( 0.000000, 0.000000, 0.589244) 56 Ru ( 0.000000, 0.000000, -0.085873) 57 Ru ( 0.000000, 0.000000, 0.055423) 58 Ru ( 0.000000, 0.000000, -0.074182) 59 Ru ( 0.000000, 0.000000, 0.222563) 60 Ru ( 0.000000, 0.000000, 0.089768) 61 Ru ( 0.000000, 0.000000, -0.204970) 62 Ru ( 0.000000, 0.000000, 0.590643) 63 Ru ( 0.000000, 0.000000, -0.113957) 64 Ru ( 0.000000, 0.000000, 0.055307) 65 Ru ( 0.000000, 0.000000, -0.048910) 66 Ru ( 0.000000, 0.000000, 0.227288) 67 Ru ( 0.000000, 0.000000, -1.590557) 68 O ( 0.000000, 0.000000, 0.039300) 69 O ( 0.000000, 0.000000, 0.039395) 70 O ( 0.000000, 0.000000, -0.005811) 71 Ni ( 0.000000, 0.000000, 0.057834) 72 Ni ( 0.000000, 0.000000, 0.057947) 73 Ni ( 0.000000, 0.000000, 0.196787) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.854412 Potential: -525.565202 External: +0.000000 XC: -382.732091 Entropy (-ST): -1.751278 Local: +24.324072 -------------------------- Free energy: -516.870086 Extrapolated: -515.994447 Dipole-layer corrected work functions: 5.651233, 6.985165 eV Spin contamination: 3.668491 electrons Fermi level: -6.31820 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.40625 0.23565 -6.35477 0.19680 0 341 -6.40580 0.23533 -6.34771 0.19109 0 342 -6.39076 0.22461 -6.34049 0.18516 0 343 -6.30613 0.15662 -6.27097 0.12803 1 340 -6.38187 0.21800 -6.32914 0.17577 1 341 -6.32853 0.17526 -6.31736 0.16597 1 342 -6.31898 0.16732 -6.23992 0.10457 1 343 -6.24133 0.10559 -6.22919 0.09703 No gap Forces in eV/Ang: 0 O -0.00015 0.00158 -0.39287 1 O 0.00011 0.01159 0.39738 2 O -0.47083 -0.00009 -0.67299 3 O 0.47092 -0.00006 -0.67291 4 O -0.00128 -0.05116 0.06621 5 O -0.00113 0.02535 0.58497 6 O -0.02616 -0.00043 -0.05635 7 O 0.02592 -0.00088 -0.05791 8 O -0.00203 0.01483 0.10181 9 O 0.00088 -0.03011 -0.02290 10 O 0.06079 0.00011 0.07327 11 O -0.06672 -0.00043 0.07186 12 O 0.00111 -0.40850 -0.33495 13 O 0.06072 -0.00213 -0.19234 14 O -0.00019 -0.00354 -0.39282 15 O 0.00045 -0.00974 0.39671 16 O -0.47318 0.00053 -0.67078 17 O 0.47322 0.00055 -0.67069 18 O -0.00076 0.05782 0.05372 19 O -0.00108 -0.03974 0.58383 20 O -0.04743 0.00729 -0.05664 21 O 0.04698 0.00731 -0.05852 22 O 0.00120 -0.00275 0.11980 23 O 0.00387 0.03548 -0.00631 24 O -0.03485 0.01624 0.07518 25 O 0.03355 0.01587 0.07839 26 O 0.00116 0.40436 -0.33045 27 O 0.12527 -0.29743 0.40247 28 O -0.13532 -0.30756 0.37984 29 O 0.00010 -0.00053 -0.39229 30 O 0.00047 -0.00055 0.44290 31 O -0.47341 -0.00048 -0.67088 32 O 0.47337 -0.00053 -0.67083 33 O -0.00353 -0.00008 -0.00839 34 O -0.00234 -0.00323 0.46656 35 O -0.04549 -0.00992 -0.05941 36 O 0.04540 -0.00943 -0.06041 37 O 0.00400 0.00849 0.20699 38 O 0.00179 -0.00086 0.43057 39 O -0.03312 -0.01794 0.07122 40 O 0.03293 -0.01798 0.07443 41 O 0.00603 0.00769 0.04213 42 O 0.10018 0.29166 0.38605 43 O -0.12054 0.30353 0.38626 44 O 0.00008 -0.00065 1.50060 45 O 0.00007 0.00092 1.50083 46 O 0.00006 0.00044 1.50666 47 Ru -0.00001 0.00120 1.66026 48 Ru -0.00038 0.00013 -2.42508 49 Ru -0.00050 -0.04043 0.38606 50 Ru 0.00069 -0.00041 -0.25952 51 Ru -0.00095 -0.03130 -0.00328 52 Ru -0.00179 0.00481 -0.12687 53 Ru -0.00300 0.10780 0.11370 54 Ru 0.00001 -0.00122 1.65999 55 Ru -0.00041 -0.00051 -2.45253 56 Ru -0.00133 0.03228 0.39225 57 Ru 0.00061 -0.02531 -0.29649 58 Ru -0.00123 0.03112 0.00113 59 Ru -0.00162 -0.09854 -0.14532 60 Ru 0.00089 -0.09506 0.11504 61 Ru 0.00002 -0.00004 1.65265 62 Ru -0.00010 0.00009 -2.45385 63 Ru -0.00156 0.00042 0.53346 64 Ru 0.00036 0.02953 -0.29507 65 Ru -0.00138 -0.00039 -0.00658 66 Ru -0.00102 0.09905 -0.14669 67 Ru 0.00000 0.00676 -2.40183 68 O -0.00664 0.02360 0.24530 69 O -0.00226 -0.01708 0.24653 70 O -0.07722 -0.00882 -0.19847 71 Ni 0.00161 0.17189 0.20966 72 Ni 0.00059 -0.15490 0.21158 73 Ni -0.00455 -0.00350 -0.63860 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197265 -0.005546 20.165587 ( 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 -0.001695 0.002843 23.361425 ( 0.0000, 0.0000, 0.0000) 9 O 3.196399 0.001692 22.713982 ( 0.0000, 0.0000, 0.0000) 10 O 1.248229 1.550986 21.415870 ( 0.0000, 0.0000, 0.0000) 11 O 5.145611 1.551166 21.415763 ( 0.0000, 0.0000, 0.0000) 12 O -0.007228 0.031418 25.804430 ( 0.0000, 0.0000, 0.0000) 13 O 4.410324 1.553676 24.646676 ( 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 3.196840 3.111279 20.166363 ( 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 -0.001514 3.099008 23.360237 ( 0.0000, 0.0000, 0.0000) 23 O 3.194780 3.103755 22.710134 ( 0.0000, 0.0000, 0.0000) 24 O 1.244073 4.652101 21.410713 ( 0.0000, 0.0000, 0.0000) 25 O 5.148440 4.651324 21.410093 ( 0.0000, 0.0000, 0.0000) 26 O -0.007740 3.075621 25.802882 ( 0.0000, 0.0000, 0.0000) 27 O 4.422160 4.686153 24.602184 ( 0.0000, 0.0000, 0.0000) 28 O 1.963860 4.685298 24.599698 ( 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 3.196751 6.216729 20.176845 ( 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 -0.003500 6.215071 23.317815 ( 0.0000, 0.0000, 0.0000) 38 O 3.195944 6.216652 22.622711 ( 0.0000, 0.0000, 0.0000) 39 O 1.244202 7.780104 21.411939 ( 0.0000, 0.0000, 0.0000) 40 O 5.148775 7.780711 21.411231 ( 0.0000, 0.0000, 0.0000) 41 O -0.003351 6.214740 25.717207 ( 0.0000, 0.0000, 0.0000) 42 O 4.422008 7.742354 24.607804 ( 0.0000, 0.0000, 0.0000) 43 O 1.965851 7.744687 24.605575 ( 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 -0.000931 0.004486 21.467222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196887 1.552030 21.459946 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194263 -0.015543 24.871587 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001043 3.100186 21.465996 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196202 4.640453 21.459727 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193671 3.118260 24.869949 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001371 6.215992 21.437634 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196637 7.792207 21.460812 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193630 6.213792 24.778309 ( 0.0000, 0.0000, 0.0000) 68 O 3.189663 3.159869 26.550127 ( 0.0000, 0.0000, 0.0000) 69 O 3.198961 -0.046709 26.552120 ( 0.0000, 0.0000, 0.0000) 70 O 1.978271 1.551999 24.649222 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003567 7.777770 24.580700 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003782 4.651336 24.579106 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003537 1.552526 24.660773 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:06:39 -2.01 +inf -516.549588 3 1 +0.6054 iter: 2 10:07:41 -1.83 -2.33 -559.726858 36 1 +0.1173 iter: 3 10:08:43 -1.93 -1.32 -516.939963 4 1 -0.2942 iter: 4 10:09:46 -2.73 -2.11 -516.175111 4 1 +0.2856 iter: 5 10:10:48 -3.29 -2.66 -516.157064 3 1 +0.6281 iter: 6 10:11:50 -3.61 -2.84 -516.150878 3 1 +0.6962 iter: 7 10:12:52 -3.76 -3.04 -516.150359 3 1 +0.7033 iter: 8 10:13:55 -4.23 -3.01 -516.137461 3 1 +0.8222 iter: 9 10:14:57 -4.53 -3.25 -516.156815 3 1 +0.7760 iter: 10 10:15:58 -4.49 -3.01 -516.146392 2 1 +0.9165 iter: 11 10:17:01 -4.57 -2.97 -516.139693 3 1 +0.8597 iter: 12 10:18:03 -4.92 -3.24 -516.143662 3 1 +0.8565 iter: 13 10:19:05 -5.24 -3.13 -516.144090 2 1 +0.8600 iter: 14 10:20:07 -5.39 -3.12 -516.142441 2 1 +0.8557 iter: 15 10:21:09 -5.16 -3.19 -516.149920 3 1 +0.7792 iter: 16 10:22:11 -4.79 -3.23 -516.152799 3 1 +0.9212 iter: 17 10:23:13 -4.78 -2.90 -516.140657 3 1 +0.8342 iter: 18 10:24:16 -5.26 -3.29 -516.141684 3 1 +0.8208 iter: 19 10:25:18 -5.33 -3.46 -516.142995 2 1 +0.8056 iter: 20 10:26:20 -5.08 -3.35 -516.138725 3 1 +0.8432 iter: 21 10:27:22 -5.16 -3.44 -516.142757 3 1 +0.8575 iter: 22 10:28:24 -5.13 -3.31 -516.139009 2 1 +0.8739 iter: 23 10:29:26 -5.44 -3.65 -516.138906 2 1 +0.8923 iter: 24 10:30:27 -5.66 -3.79 -516.141804 3 1 +0.8658 iter: 25 10:31:29 -5.48 -3.45 -516.137191 2 1 +0.9094 iter: 26 10:32:31 -5.58 -3.40 -516.138895 2 1 +0.9016 iter: 27 10:33:33 -5.78 -3.54 -516.139954 2 1 +0.8892 iter: 28 10:34:35 -5.94 -3.53 -516.140701 2 1 +0.8703 iter: 29 10:35:38 -6.50 -3.75 -516.140518 2 1 +0.8699 iter: 30 10:36:40 -6.13 -3.76 -516.139499 2 1 +0.8758 iter: 31 10:37:42 -6.19 -3.75 -516.139732 2 1 +0.8707 iter: 32 10:38:45 -6.07 -3.89 -516.142296 2 1 +0.8545 iter: 33 10:39:47 -5.84 -3.60 -516.138629 2 1 +0.8878 iter: 34 10:40:49 -6.42 -3.76 -516.139495 2 1 +0.8827 iter: 35 10:41:51 -6.19 -4.01 -516.139229 2 1 +0.8750 iter: 36 10:42:53 -6.22 -4.00 -516.139570 2 1 +0.8742 iter: 37 10:43:55 -6.23 -3.92 -516.139379 2 1 +0.8838 iter: 38 10:44:57 -6.20 -3.94 -516.140824 2 1 +0.8745 iter: 39 10:45:59 -6.28 -4.16 -516.139538 2 1 +0.8795 iter: 40 10:47:01 -6.73 -4.52 -516.140000 2 1 +0.8755 iter: 41 10:48:03 -7.35 -4.71 -516.139894 2 1 +0.8751 iter: 42 10:49:04 -7.60 -4.77 -516.140010 2 1 +0.8721 Converged after 42 iterations. Dipole moment: (-56.628515, -46.066565, -0.445928) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.877618) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003829) 1 O ( 0.000000, 0.000000, 0.022770) 2 O ( 0.000000, 0.000000, -0.012876) 3 O ( 0.000000, 0.000000, -0.012873) 4 O ( 0.000000, 0.000000, 0.010146) 5 O ( 0.000000, 0.000000, 0.003606) 6 O ( 0.000000, 0.000000, -0.002028) 7 O ( 0.000000, 0.000000, -0.002036) 8 O ( 0.000000, 0.000000, -0.002515) 9 O ( 0.000000, 0.000000, -0.004938) 10 O ( 0.000000, 0.000000, -0.001800) 11 O ( 0.000000, 0.000000, -0.001814) 12 O ( 0.000000, 0.000000, 0.151144) 13 O ( 0.000000, 0.000000, -0.005897) 14 O ( 0.000000, 0.000000, -0.003835) 15 O ( 0.000000, 0.000000, 0.022814) 16 O ( 0.000000, 0.000000, -0.012927) 17 O ( 0.000000, 0.000000, -0.012925) 18 O ( 0.000000, 0.000000, 0.010010) 19 O ( 0.000000, 0.000000, 0.003535) 20 O ( 0.000000, 0.000000, -0.001782) 21 O ( 0.000000, 0.000000, -0.001785) 22 O ( 0.000000, 0.000000, -0.002928) 23 O ( 0.000000, 0.000000, -0.004771) 24 O ( 0.000000, 0.000000, 0.001694) 25 O ( 0.000000, 0.000000, 0.001683) 26 O ( 0.000000, 0.000000, 0.146822) 27 O ( 0.000000, 0.000000, -0.076008) 28 O ( 0.000000, 0.000000, -0.075681) 29 O ( 0.000000, 0.000000, -0.003015) 30 O ( 0.000000, 0.000000, 0.022602) 31 O ( 0.000000, 0.000000, -0.012953) 32 O ( 0.000000, 0.000000, -0.012953) 33 O ( 0.000000, 0.000000, 0.006256) 34 O ( 0.000000, 0.000000, 0.002884) 35 O ( 0.000000, 0.000000, -0.001785) 36 O ( 0.000000, 0.000000, -0.001795) 37 O ( 0.000000, 0.000000, -0.027524) 38 O ( 0.000000, 0.000000, 0.028447) 39 O ( 0.000000, 0.000000, 0.001719) 40 O ( 0.000000, 0.000000, 0.001710) 41 O ( 0.000000, 0.000000, -0.085191) 42 O ( 0.000000, 0.000000, -0.075814) 43 O ( 0.000000, 0.000000, -0.074610) 44 O ( 0.000000, 0.000000, 0.144387) 45 O ( 0.000000, 0.000000, 0.144200) 46 O ( 0.000000, 0.000000, 0.143066) 47 Ru ( 0.000000, 0.000000, -0.198041) 48 Ru ( 0.000000, 0.000000, 0.582907) 49 Ru ( 0.000000, 0.000000, -0.090181) 50 Ru ( 0.000000, 0.000000, 0.050665) 51 Ru ( 0.000000, 0.000000, -0.073804) 52 Ru ( 0.000000, 0.000000, 0.029580) 53 Ru ( 0.000000, 0.000000, 0.102117) 54 Ru ( 0.000000, 0.000000, -0.197380) 55 Ru ( 0.000000, 0.000000, 0.594457) 56 Ru ( 0.000000, 0.000000, -0.089232) 57 Ru ( 0.000000, 0.000000, 0.055764) 58 Ru ( 0.000000, 0.000000, -0.073857) 59 Ru ( 0.000000, 0.000000, 0.211121) 60 Ru ( 0.000000, 0.000000, 0.100586) 61 Ru ( 0.000000, 0.000000, -0.200087) 62 Ru ( 0.000000, 0.000000, 0.595677) 63 Ru ( 0.000000, 0.000000, -0.118914) 64 Ru ( 0.000000, 0.000000, 0.055622) 65 Ru ( 0.000000, 0.000000, -0.047011) 66 Ru ( 0.000000, 0.000000, 0.215146) 67 Ru ( 0.000000, 0.000000, -1.497292) 68 O ( 0.000000, 0.000000, 0.045151) 69 O ( 0.000000, 0.000000, 0.045553) 70 O ( 0.000000, 0.000000, -0.005844) 71 Ni ( 0.000000, 0.000000, 0.053826) 72 Ni ( 0.000000, 0.000000, 0.052555) 73 Ni ( 0.000000, 0.000000, 0.179896) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.842278 Potential: -525.573537 External: +0.000000 XC: -382.858845 Entropy (-ST): -1.742619 Local: +24.321403 -------------------------- Free energy: -517.011320 Extrapolated: -516.140010 Dipole-layer corrected work functions: 5.650530, 7.003437 eV Spin contamination: 3.563640 electrons Fermi level: -6.32698 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.41399 0.23492 -6.36907 0.20123 0 341 -6.41319 0.23436 -6.35271 0.18799 0 342 -6.40232 0.22664 -6.35226 0.18762 0 343 -6.32624 0.16604 -6.27835 0.12692 1 340 -6.39861 0.22393 -6.34247 0.17954 1 341 -6.33700 0.17501 -6.32994 0.16913 1 342 -6.32881 0.16819 -6.24610 0.10271 1 343 -6.25352 0.10806 -6.23773 0.09686 No gap Forces in eV/Ang: 0 O -0.00016 0.00255 -0.39074 1 O 0.00012 0.01206 0.40173 2 O -0.47029 -0.00010 -0.67142 3 O 0.47039 -0.00007 -0.67135 4 O -0.00138 -0.01030 0.07013 5 O -0.00118 0.02998 0.60743 6 O -0.02785 -0.00057 -0.05180 7 O 0.02761 -0.00104 -0.05337 8 O -0.00321 0.07696 0.08021 9 O 0.00102 -0.01227 -0.00404 10 O 0.04952 -0.00050 0.08999 11 O -0.05569 -0.00066 0.08797 12 O 0.01176 -0.25891 -0.39885 13 O 0.06548 -0.00333 -0.19350 14 O -0.00020 -0.00447 -0.39071 15 O 0.00044 -0.01034 0.40101 16 O -0.47330 0.00092 -0.66991 17 O 0.47334 0.00093 -0.66981 18 O -0.00084 0.01306 0.06001 19 O -0.00115 -0.04457 0.60671 20 O -0.04587 0.00953 -0.05837 21 O 0.04541 0.00951 -0.06033 22 O -0.00055 -0.06225 0.09068 23 O 0.00410 0.01828 0.01079 24 O -0.02667 0.01626 0.08401 25 O 0.02654 0.01619 0.08850 26 O 0.01605 0.26318 -0.38905 27 O 0.07269 -0.35111 0.36927 28 O -0.06930 -0.35438 0.35772 29 O 0.00009 -0.00060 -0.39109 30 O 0.00049 -0.00047 0.43351 31 O -0.47352 -0.00085 -0.66997 32 O 0.47348 -0.00091 -0.66992 33 O -0.00367 -0.00066 -0.00445 34 O -0.00243 -0.00319 0.46118 35 O -0.04412 -0.01195 -0.06091 36 O 0.04403 -0.01141 -0.06202 37 O 0.00426 0.00977 0.16829 38 O 0.00158 -0.00266 0.64291 39 O -0.02417 -0.01811 0.07972 40 O 0.02523 -0.01843 0.08334 41 O 0.00512 0.00765 0.02580 42 O 0.05592 0.33934 0.35245 43 O -0.07612 0.35321 0.36174 44 O 0.00009 -0.00048 1.49987 45 O 0.00007 0.00071 1.50007 46 O 0.00005 0.00044 1.50542 47 Ru -0.00001 0.00095 1.66001 48 Ru -0.00039 0.00012 -2.42432 49 Ru -0.00055 -0.05030 0.38920 50 Ru 0.00070 -0.00043 -0.24658 51 Ru -0.00087 -0.06992 -0.11210 52 Ru -0.00176 0.00359 -0.13987 53 Ru -0.00561 0.01950 0.09503 54 Ru 0.00002 -0.00099 1.65973 55 Ru -0.00039 0.00075 -2.44593 56 Ru -0.00132 0.04243 0.39389 57 Ru 0.00066 -0.03313 -0.28542 58 Ru -0.00114 0.07063 -0.10626 59 Ru -0.00170 -0.06368 -0.24283 60 Ru -0.00062 -0.00536 0.09487 61 Ru 0.00002 -0.00002 1.65339 62 Ru -0.00012 -0.00113 -2.44714 63 Ru -0.00167 0.00044 0.55717 64 Ru 0.00041 0.03744 -0.28407 65 Ru -0.00115 -0.00119 0.04633 66 Ru -0.00106 0.06579 -0.24437 67 Ru 0.00580 0.01635 -2.44810 68 O -0.00538 -0.00587 0.26098 69 O -0.00209 0.00976 0.26028 70 O -0.09065 -0.01105 -0.20472 71 Ni 0.00037 -0.02005 0.22481 72 Ni -0.00013 0.03775 0.22687 73 Ni -0.00496 -0.00349 -0.37776 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197243 -0.006726 20.166210 ( 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 -0.001720 0.001748 23.362183 ( 0.0000, 0.0000, 0.0000) 9 O 3.196408 0.001116 22.712664 ( 0.0000, 0.0000, 0.0000) 10 O 1.249170 1.550990 21.416298 ( 0.0000, 0.0000, 0.0000) 11 O 5.144609 1.551163 21.416172 ( 0.0000, 0.0000, 0.0000) 12 O -0.007206 0.023959 25.800669 ( 0.0000, 0.0000, 0.0000) 13 O 4.411297 1.553677 24.643311 ( 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 3.196828 3.112482 20.166788 ( 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 -0.001493 3.100212 23.361162 ( 0.0000, 0.0000, 0.0000) 23 O 3.194835 3.104435 22.709040 ( 0.0000, 0.0000, 0.0000) 24 O 1.243709 4.652446 21.411487 ( 0.0000, 0.0000, 0.0000) 25 O 5.148788 4.651670 21.410918 ( 0.0000, 0.0000, 0.0000) 26 O -0.007662 3.083145 25.799226 ( 0.0000, 0.0000, 0.0000) 27 O 4.424381 4.682236 24.609293 ( 0.0000, 0.0000, 0.0000) 28 O 1.961694 4.681467 24.606768 ( 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 3.196695 6.216739 20.176507 ( 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 -0.003426 6.215161 23.321379 ( 0.0000, 0.0000, 0.0000) 38 O 3.195963 6.216667 22.626285 ( 0.0000, 0.0000, 0.0000) 39 O 1.243858 7.779736 21.412652 ( 0.0000, 0.0000, 0.0000) 40 O 5.149113 7.780341 21.411989 ( 0.0000, 0.0000, 0.0000) 41 O -0.003254 6.214844 25.718651 ( 0.0000, 0.0000, 0.0000) 42 O 4.424090 7.746221 24.614642 ( 0.0000, 0.0000, 0.0000) 43 O 1.963564 7.748600 24.612592 ( 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 -0.000950 0.005327 21.470494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196861 1.552123 21.459339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194226 -0.011765 24.875081 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001070 3.099327 21.469310 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196186 4.637863 21.459998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193707 3.114634 24.873464 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001394 6.216009 21.436776 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196630 7.794763 21.461056 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193759 6.214008 24.738310 ( 0.0000, 0.0000, 0.0000) 68 O 3.189565 3.160260 26.552654 ( 0.0000, 0.0000, 0.0000) 69 O 3.198915 -0.047006 26.554617 ( 0.0000, 0.0000, 0.0000) 70 O 1.977054 1.551907 24.645767 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003562 7.783973 24.582976 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003781 4.645324 24.581396 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003570 1.552497 24.647279 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:51:22 -2.05 +inf -516.345671 3 1 +0.8812 iter: 2 10:52:25 -2.70 -2.73 -516.868391 4 1 +1.4648 iter: 3 10:53:26 -2.90 -2.18 -517.312221 3 1 +0.1064 iter: 4 10:54:29 -3.19 -2.08 -516.405707 3 1 +0.5089 iter: 5 10:55:30 -3.70 -2.52 -516.384670 3 1 +0.7719 iter: 6 10:56:33 -3.85 -2.56 -516.310160 2 1 +1.1402 iter: 7 10:57:34 -3.92 -2.75 -516.250761 3 1 +1.3474 iter: 8 10:58:36 -4.03 -2.89 -516.262072 3 1 +1.2762 iter: 9 10:59:38 -3.99 -2.91 -516.274288 3 1 +1.1031 iter: 10 11:00:40 -4.16 -3.09 -516.275873 3 1 +1.0021 iter: 11 11:01:42 -4.31 -3.08 -516.280557 3 1 +0.9459 iter: 12 11:02:44 -3.98 -3.06 -516.532409 3 1 +0.4364 iter: 13 11:03:46 -3.80 -2.41 -516.260445 3 1 +0.7874 iter: 14 11:04:48 -4.27 -3.36 -516.274546 3 1 +0.9349 iter: 15 11:05:50 -4.50 -3.02 -516.274980 3 1 +0.9129 iter: 16 11:06:52 -4.91 -3.35 -516.276347 3 1 +0.9156 iter: 17 11:07:54 -5.00 -3.15 -516.284090 3 1 +0.9605 iter: 18 11:08:56 -4.99 -2.94 -516.273394 2 1 +0.9038 iter: 19 11:09:58 -5.06 -3.20 -516.285735 3 1 +0.9506 iter: 20 11:11:00 -4.94 -2.91 -516.270784 2 1 +0.8854 iter: 21 11:12:02 -5.15 -3.46 -516.271611 2 1 +0.8448 iter: 22 11:13:04 -5.06 -3.61 -516.272536 2 1 +0.8303 iter: 23 11:14:06 -5.27 -3.82 -516.269919 2 1 +0.8554 iter: 24 11:15:07 -5.37 -3.68 -516.273546 3 1 +0.8605 iter: 25 11:16:10 -5.48 -3.58 -516.276470 3 1 +0.8183 iter: 26 11:17:12 -5.51 -3.36 -516.271114 2 1 +0.8474 iter: 27 11:18:15 -5.88 -3.92 -516.271034 2 1 +0.8591 iter: 28 11:19:16 -6.48 -3.94 -516.271519 2 1 +0.8617 iter: 29 11:20:19 -6.55 -3.79 -516.270835 2 1 +0.8725 iter: 30 11:21:21 -6.84 -3.99 -516.270787 2 1 +0.8740 iter: 31 11:22:22 -7.08 -4.02 -516.271529 2 1 +0.8693 iter: 32 11:23:25 -6.62 -3.90 -516.270467 2 1 +0.8727 iter: 33 11:24:27 -6.50 -4.16 -516.271442 2 1 +0.8581 iter: 34 11:25:29 -6.57 -3.97 -516.270740 2 1 +0.8649 iter: 35 11:26:31 -6.77 -4.17 -516.271039 2 1 +0.8619 iter: 36 11:27:33 -6.67 -4.27 -516.271148 2 1 +0.8591 iter: 37 11:28:35 -6.84 -4.41 -516.271282 2 1 +0.8594 iter: 38 11:29:37 -7.35 -4.45 -516.271224 2 1 +0.8563 iter: 39 11:30:39 -7.04 -4.34 -516.271255 2 1 +0.8588 iter: 40 11:31:40 -6.58 -4.37 -516.271261 2 1 +0.8598 iter: 41 11:32:41 -6.76 -4.39 -516.271624 2 1 +0.8566 iter: 42 11:33:43 -7.08 -4.75 -516.271503 2 1 +0.8561 iter: 43 11:34:46 -7.27 -4.74 -516.271551 2 1 +0.8548 iter: 44 11:35:48 -7.62 -4.92 -516.271587 2 1 +0.8536 Converged after 44 iterations. Dipole moment: (-56.647659, -45.537364, -0.450674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.855387) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003827) 1 O ( 0.000000, 0.000000, 0.022513) 2 O ( 0.000000, 0.000000, -0.012676) 3 O ( 0.000000, 0.000000, -0.012673) 4 O ( 0.000000, 0.000000, 0.008375) 5 O ( 0.000000, 0.000000, 0.003675) 6 O ( 0.000000, 0.000000, -0.002090) 7 O ( 0.000000, 0.000000, -0.002097) 8 O ( 0.000000, 0.000000, -0.003454) 9 O ( 0.000000, 0.000000, -0.006611) 10 O ( 0.000000, 0.000000, -0.001732) 11 O ( 0.000000, 0.000000, -0.001738) 12 O ( 0.000000, 0.000000, 0.128381) 13 O ( 0.000000, 0.000000, -0.005961) 14 O ( 0.000000, 0.000000, -0.003833) 15 O ( 0.000000, 0.000000, 0.022555) 16 O ( 0.000000, 0.000000, -0.012619) 17 O ( 0.000000, 0.000000, -0.012616) 18 O ( 0.000000, 0.000000, 0.008307) 19 O ( 0.000000, 0.000000, 0.003611) 20 O ( 0.000000, 0.000000, -0.001851) 21 O ( 0.000000, 0.000000, -0.001854) 22 O ( 0.000000, 0.000000, -0.003828) 23 O ( 0.000000, 0.000000, -0.006444) 24 O ( 0.000000, 0.000000, 0.001330) 25 O ( 0.000000, 0.000000, 0.001318) 26 O ( 0.000000, 0.000000, 0.124400) 27 O ( 0.000000, 0.000000, -0.075115) 28 O ( 0.000000, 0.000000, -0.074876) 29 O ( 0.000000, 0.000000, -0.002820) 30 O ( 0.000000, 0.000000, 0.022279) 31 O ( 0.000000, 0.000000, -0.012641) 32 O ( 0.000000, 0.000000, -0.012640) 33 O ( 0.000000, 0.000000, 0.005468) 34 O ( 0.000000, 0.000000, 0.002727) 35 O ( 0.000000, 0.000000, -0.001852) 36 O ( 0.000000, 0.000000, -0.001862) 37 O ( 0.000000, 0.000000, -0.024588) 38 O ( 0.000000, 0.000000, 0.024573) 39 O ( 0.000000, 0.000000, 0.001344) 40 O ( 0.000000, 0.000000, 0.001337) 41 O ( 0.000000, 0.000000, -0.085943) 42 O ( 0.000000, 0.000000, -0.075076) 43 O ( 0.000000, 0.000000, -0.073814) 44 O ( 0.000000, 0.000000, 0.143167) 45 O ( 0.000000, 0.000000, 0.142998) 46 O ( 0.000000, 0.000000, 0.142017) 47 Ru ( 0.000000, 0.000000, -0.195125) 48 Ru ( 0.000000, 0.000000, 0.577656) 49 Ru ( 0.000000, 0.000000, -0.092001) 50 Ru ( 0.000000, 0.000000, 0.050382) 51 Ru ( 0.000000, 0.000000, -0.071968) 52 Ru ( 0.000000, 0.000000, 0.011197) 53 Ru ( 0.000000, 0.000000, 0.109301) 54 Ru ( 0.000000, 0.000000, -0.194588) 55 Ru ( 0.000000, 0.000000, 0.588994) 56 Ru ( 0.000000, 0.000000, -0.091219) 57 Ru ( 0.000000, 0.000000, 0.055601) 58 Ru ( 0.000000, 0.000000, -0.072016) 59 Ru ( 0.000000, 0.000000, 0.194391) 60 Ru ( 0.000000, 0.000000, 0.107422) 61 Ru ( 0.000000, 0.000000, -0.194208) 62 Ru ( 0.000000, 0.000000, 0.590032) 63 Ru ( 0.000000, 0.000000, -0.122270) 64 Ru ( 0.000000, 0.000000, 0.055468) 65 Ru ( 0.000000, 0.000000, -0.045303) 66 Ru ( 0.000000, 0.000000, 0.197537) 67 Ru ( 0.000000, 0.000000, -1.383684) 68 O ( 0.000000, 0.000000, 0.049113) 69 O ( 0.000000, 0.000000, 0.049757) 70 O ( 0.000000, 0.000000, -0.005900) 71 Ni ( 0.000000, 0.000000, 0.047076) 72 Ni ( 0.000000, 0.000000, 0.045352) 73 Ni ( 0.000000, 0.000000, 0.158543) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.582945 Potential: -525.342879 External: +0.000000 XC: -382.965377 Entropy (-ST): -1.737619 Local: +24.322534 -------------------------- Free energy: -517.140397 Extrapolated: -516.271587 Dipole-layer corrected work functions: 5.651586, 7.018891 eV Spin contamination: 3.419366 electrons Fermi level: -6.33524 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.42239 0.23502 -6.38225 0.20513 0 341 -6.41855 0.23234 -6.36407 0.19052 0 342 -6.41741 0.23154 -6.35862 0.18606 0 343 -6.34651 0.17605 -6.28512 0.12575 1 340 -6.41914 0.23275 -6.35838 0.18587 1 341 -6.34400 0.17396 -6.33826 0.16919 1 342 -6.33628 0.16754 -6.25270 0.10154 1 343 -6.26496 0.11040 -6.24615 0.09698 No gap Forces in eV/Ang: 0 O -0.00016 0.00341 -0.39121 1 O 0.00014 0.01255 0.40462 2 O -0.47035 -0.00010 -0.67203 3 O 0.47044 -0.00007 -0.67195 4 O -0.00136 0.02208 0.07561 5 O -0.00122 0.03387 0.62086 6 O -0.02993 -0.00068 -0.04832 7 O 0.02968 -0.00116 -0.04991 8 O -0.00435 0.12292 0.06337 9 O 0.00043 -0.00382 0.00331 10 O 0.03977 -0.00074 0.10097 11 O -0.04513 -0.00065 0.09830 12 O 0.01107 -0.16467 -0.41882 13 O 0.07187 -0.00394 -0.21056 14 O -0.00020 -0.00534 -0.39118 15 O 0.00043 -0.01094 0.40387 16 O -0.47370 0.00110 -0.67114 17 O 0.47374 0.00112 -0.67103 18 O -0.00095 -0.02151 0.06804 19 O -0.00122 -0.04858 0.62047 20 O -0.04482 0.01135 -0.06025 21 O 0.04436 0.01130 -0.06229 22 O -0.00176 -0.10676 0.06888 23 O 0.00386 0.01025 0.01520 24 O -0.01919 0.01749 0.09084 25 O 0.02011 0.01789 0.09618 26 O 0.01926 0.16054 -0.40926 27 O 0.03012 -0.34582 0.31390 28 O -0.01855 -0.34514 0.31657 29 O 0.00008 -0.00064 -0.39246 30 O 0.00051 -0.00043 0.42270 31 O -0.47391 -0.00104 -0.67119 32 O 0.47388 -0.00110 -0.67113 33 O -0.00385 -0.00114 -0.00103 34 O -0.00252 -0.00328 0.45820 35 O -0.04324 -0.01364 -0.06262 36 O 0.04314 -0.01305 -0.06385 37 O 0.00355 0.00897 0.13336 38 O 0.00219 -0.00421 0.85024 39 O -0.01635 -0.01972 0.08631 40 O 0.01848 -0.02031 0.09012 41 O 0.00433 0.00700 0.02631 42 O 0.02345 0.34920 0.31611 43 O -0.03681 0.35115 0.32621 44 O 0.00009 0.00010 1.50081 45 O 0.00007 0.00012 1.50093 46 O 0.00004 0.00044 1.50433 47 Ru -0.00001 0.00086 1.66024 48 Ru -0.00040 0.00015 -2.43065 49 Ru -0.00061 -0.05785 0.38757 50 Ru 0.00071 -0.00035 -0.23962 51 Ru -0.00072 -0.10276 -0.20741 52 Ru -0.00168 0.00225 -0.15069 53 Ru -0.00815 -0.05949 0.07199 54 Ru 0.00002 -0.00090 1.65996 55 Ru -0.00038 0.00260 -2.44501 56 Ru -0.00130 0.05021 0.39097 57 Ru 0.00070 -0.03937 -0.27932 58 Ru -0.00090 0.10438 -0.20045 59 Ru -0.00170 -0.03063 -0.32620 60 Ru -0.00203 0.07417 0.07281 61 Ru 0.00003 -0.00002 1.65466 62 Ru -0.00014 -0.00300 -2.44611 63 Ru -0.00178 0.00042 0.57121 64 Ru 0.00045 0.04368 -0.27808 65 Ru -0.00083 -0.00188 0.08561 66 Ru -0.00101 0.03374 -0.32822 67 Ru -0.00205 0.00838 -2.39548 68 O -0.00465 -0.03497 0.27713 69 O -0.00263 0.03668 0.27801 70 O -0.09554 -0.01351 -0.21970 71 Ni -0.00050 -0.17540 0.22889 72 Ni -0.00034 0.19161 0.23167 73 Ni -0.00431 -0.00172 -0.16203 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197221 -0.007651 20.166873 ( 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 -0.001755 0.000944 23.362748 ( 0.0000, 0.0000, 0.0000) 9 O 3.196409 0.000586 22.711308 ( 0.0000, 0.0000, 0.0000) 10 O 1.250034 1.550993 21.416776 ( 0.0000, 0.0000, 0.0000) 11 O 5.143698 1.551160 21.416625 ( 0.0000, 0.0000, 0.0000) 12 O -0.007222 0.017142 25.796896 ( 0.0000, 0.0000, 0.0000) 13 O 4.412367 1.553675 24.639649 ( 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 3.196814 3.113410 20.167277 ( 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 -0.001481 3.101130 23.361848 ( 0.0000, 0.0000, 0.0000) 23 O 3.194887 3.105075 22.707873 ( 0.0000, 0.0000, 0.0000) 24 O 1.243423 4.652816 21.412306 ( 0.0000, 0.0000, 0.0000) 25 O 5.149068 4.652046 21.411796 ( 0.0000, 0.0000, 0.0000) 26 O -0.007575 3.089903 25.795544 ( 0.0000, 0.0000, 0.0000) 27 O 4.426249 4.678548 24.615937 ( 0.0000, 0.0000, 0.0000) 28 O 1.959960 4.677914 24.613562 ( 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 3.196637 6.216746 20.176194 ( 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 -0.003363 6.215235 23.324703 ( 0.0000, 0.0000, 0.0000) 38 O 3.195992 6.216669 22.631686 ( 0.0000, 0.0000, 0.0000) 39 O 1.243594 7.779338 21.413407 ( 0.0000, 0.0000, 0.0000) 40 O 5.149380 7.779938 21.412790 ( 0.0000, 0.0000, 0.0000) 41 O -0.003163 6.214940 25.720217 ( 0.0000, 0.0000, 0.0000) 42 O 4.425954 7.750082 24.621264 ( 0.0000, 0.0000, 0.0000) 43 O 1.961593 7.752331 24.619397 ( 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 -0.000968 0.005962 21.473148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196835 1.552205 21.458710 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194164 -0.008537 24.878488 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001094 3.098680 21.472013 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196170 4.635470 21.459666 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193733 3.111561 24.876911 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001413 6.216022 21.436185 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196624 7.797126 21.460689 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193782 6.214104 24.698310 ( 0.0000, 0.0000, 0.0000) 68 O 3.189470 3.160368 26.555315 ( 0.0000, 0.0000, 0.0000) 69 O 3.198861 -0.047039 26.557272 ( 0.0000, 0.0000, 0.0000) 70 O 1.975783 1.551793 24.642054 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003565 7.789112 24.585223 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003780 4.640357 24.583666 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003591 1.552492 24.635295 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:38:07 -2.06 +inf -516.619460 3 1 +0.6286 iter: 2 11:39:09 -2.10 -2.46 -538.888513 4 1 +0.2576 iter: 3 11:40:11 -2.18 -1.43 -517.062975 4 1 -0.2150 iter: 4 11:41:14 -2.90 -2.16 -516.438327 4 1 +0.3518 iter: 5 11:42:15 -3.49 -2.77 -516.407715 3 1 +0.6818 iter: 6 11:43:18 -3.82 -2.98 -516.404948 3 1 +0.7892 iter: 7 11:44:19 -4.04 -3.11 -516.407640 3 1 +0.8533 iter: 8 11:45:21 -4.34 -3.02 -516.400130 3 1 +0.8332 iter: 9 11:46:23 -4.74 -3.40 -516.402367 2 1 +0.9157 iter: 10 11:47:25 -4.78 -3.09 -516.399947 3 1 +0.8422 iter: 11 11:48:27 -4.92 -3.25 -516.401872 3 1 +0.8381 iter: 12 11:49:29 -4.97 -3.40 -516.395946 3 1 +0.8788 iter: 13 11:50:31 -5.03 -3.65 -516.395637 3 1 +0.8982 iter: 14 11:51:33 -5.27 -3.46 -516.397550 3 1 +0.8676 iter: 15 11:52:35 -5.48 -3.81 -516.396278 2 1 +0.8756 iter: 16 11:53:36 -5.80 -4.01 -516.397526 2 1 +0.8599 iter: 17 11:54:38 -6.30 -3.71 -516.397228 2 1 +0.8617 iter: 18 11:55:40 -6.35 -3.73 -516.396864 2 1 +0.8697 iter: 19 11:56:41 -6.48 -3.75 -516.396299 2 1 +0.8796 iter: 20 11:57:43 -6.42 -3.91 -516.396777 2 1 +0.8787 iter: 21 11:58:45 -6.51 -3.98 -516.397071 2 1 +0.8707 iter: 22 11:59:48 -6.21 -3.89 -516.396103 2 1 +0.8795 iter: 23 12:00:49 -6.15 -4.04 -516.396902 2 1 +0.8786 iter: 24 12:01:51 -6.69 -4.21 -516.396629 2 1 +0.8751 iter: 25 12:02:53 -6.69 -4.38 -516.396769 2 1 +0.8733 iter: 26 12:03:55 -6.99 -4.48 -516.397092 2 1 +0.8699 iter: 27 12:04:57 -6.87 -4.38 -516.396595 2 1 +0.8774 iter: 28 12:05:59 -6.95 -4.12 -516.396825 2 1 +0.8728 iter: 29 12:07:01 -7.42 -4.51 -516.396764 2 1 +0.8709 Converged after 29 iterations. Dipole moment: (-56.661687, -45.061570, -0.454982) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.872527) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003799) 1 O ( 0.000000, 0.000000, 0.022499) 2 O ( 0.000000, 0.000000, -0.012629) 3 O ( 0.000000, 0.000000, -0.012626) 4 O ( 0.000000, 0.000000, 0.006805) 5 O ( 0.000000, 0.000000, 0.003677) 6 O ( 0.000000, 0.000000, -0.002151) 7 O ( 0.000000, 0.000000, -0.002158) 8 O ( 0.000000, 0.000000, -0.004104) 9 O ( 0.000000, 0.000000, -0.007308) 10 O ( 0.000000, 0.000000, -0.001655) 11 O ( 0.000000, 0.000000, -0.001656) 12 O ( 0.000000, 0.000000, 0.108796) 13 O ( 0.000000, 0.000000, -0.005565) 14 O ( 0.000000, 0.000000, -0.003806) 15 O ( 0.000000, 0.000000, 0.022539) 16 O ( 0.000000, 0.000000, -0.012496) 17 O ( 0.000000, 0.000000, -0.012493) 18 O ( 0.000000, 0.000000, 0.006781) 19 O ( 0.000000, 0.000000, 0.003618) 20 O ( 0.000000, 0.000000, -0.001903) 21 O ( 0.000000, 0.000000, -0.001906) 22 O ( 0.000000, 0.000000, -0.004447) 23 O ( 0.000000, 0.000000, -0.007166) 24 O ( 0.000000, 0.000000, 0.000977) 25 O ( 0.000000, 0.000000, 0.000963) 26 O ( 0.000000, 0.000000, 0.104916) 27 O ( 0.000000, 0.000000, -0.072444) 28 O ( 0.000000, 0.000000, -0.072351) 29 O ( 0.000000, 0.000000, -0.002660) 30 O ( 0.000000, 0.000000, 0.022268) 31 O ( 0.000000, 0.000000, -0.012516) 32 O ( 0.000000, 0.000000, -0.012515) 33 O ( 0.000000, 0.000000, 0.004717) 34 O ( 0.000000, 0.000000, 0.002593) 35 O ( 0.000000, 0.000000, -0.001903) 36 O ( 0.000000, 0.000000, -0.001913) 37 O ( 0.000000, 0.000000, -0.021249) 38 O ( 0.000000, 0.000000, 0.019265) 39 O ( 0.000000, 0.000000, 0.000982) 40 O ( 0.000000, 0.000000, 0.000976) 41 O ( 0.000000, 0.000000, -0.081248) 42 O ( 0.000000, 0.000000, -0.072442) 43 O ( 0.000000, 0.000000, -0.071210) 44 O ( 0.000000, 0.000000, 0.143371) 45 O ( 0.000000, 0.000000, 0.143218) 46 O ( 0.000000, 0.000000, 0.142367) 47 Ru ( 0.000000, 0.000000, -0.194377) 48 Ru ( 0.000000, 0.000000, 0.579337) 49 Ru ( 0.000000, 0.000000, -0.093866) 50 Ru ( 0.000000, 0.000000, 0.050312) 51 Ru ( 0.000000, 0.000000, -0.069794) 52 Ru ( 0.000000, 0.000000, -0.001636) 53 Ru ( 0.000000, 0.000000, 0.111205) 54 Ru ( 0.000000, 0.000000, -0.193918) 55 Ru ( 0.000000, 0.000000, 0.590274) 56 Ru ( 0.000000, 0.000000, -0.093209) 57 Ru ( 0.000000, 0.000000, 0.055280) 58 Ru ( 0.000000, 0.000000, -0.069887) 59 Ru ( 0.000000, 0.000000, 0.180807) 60 Ru ( 0.000000, 0.000000, 0.109377) 61 Ru ( 0.000000, 0.000000, -0.191444) 62 Ru ( 0.000000, 0.000000, 0.591166) 63 Ru ( 0.000000, 0.000000, -0.125036) 64 Ru ( 0.000000, 0.000000, 0.055160) 65 Ru ( 0.000000, 0.000000, -0.045270) 66 Ru ( 0.000000, 0.000000, 0.183299) 67 Ru ( 0.000000, 0.000000, -1.276503) 68 O ( 0.000000, 0.000000, 0.049519) 69 O ( 0.000000, 0.000000, 0.050172) 70 O ( 0.000000, 0.000000, -0.005492) 71 Ni ( 0.000000, 0.000000, 0.043612) 72 Ni ( 0.000000, 0.000000, 0.041807) 73 Ni ( 0.000000, 0.000000, 0.142519) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.647560 Potential: -525.401076 External: +0.000000 XC: -383.104514 Entropy (-ST): -1.732138 Local: +24.327335 -------------------------- Free energy: -517.262833 Extrapolated: -516.396764 Dipole-layer corrected work functions: 5.652491, 7.032866 eV Spin contamination: 3.274797 electrons Fermi level: -6.34268 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44065 0.24235 -6.39205 0.20699 0 341 -6.43219 0.23665 -6.37402 0.19257 0 342 -6.42270 0.23001 -6.36395 0.18433 0 343 -6.36112 0.18200 -6.28952 0.12339 1 340 -6.44146 0.24289 -6.37214 0.19104 1 341 -6.35062 0.17328 -6.34488 0.16850 1 342 -6.34266 0.16665 -6.25891 0.10068 1 343 -6.27663 0.11355 -6.25313 0.09666 No gap Forces in eV/Ang: 0 O -0.00016 0.00414 -0.39079 1 O 0.00016 0.01277 0.40898 2 O -0.47058 -0.00009 -0.67212 3 O 0.47067 -0.00006 -0.67204 4 O -0.00124 0.05474 0.07000 5 O -0.00126 0.03629 0.63321 6 O -0.03229 -0.00078 -0.04597 7 O 0.03203 -0.00126 -0.04758 8 O -0.00502 0.15034 0.03908 9 O -0.00069 0.00492 0.01291 10 O 0.02798 -0.00091 0.10628 11 O -0.03231 -0.00064 0.10310 12 O 0.01629 -0.06533 -0.42374 13 O 0.07207 -0.00385 -0.20849 14 O -0.00020 -0.00606 -0.39077 15 O 0.00042 -0.01126 0.40825 16 O -0.47429 0.00139 -0.67177 17 O 0.47433 0.00141 -0.67166 18 O -0.00106 -0.05509 0.06540 19 O -0.00130 -0.05104 0.63318 20 O -0.04405 0.01311 -0.06257 21 O 0.04358 0.01302 -0.06469 22 O -0.00236 -0.13293 0.04090 23 O 0.00347 0.00152 0.02159 24 O -0.01311 0.01765 0.09287 25 O 0.01503 0.01840 0.09851 26 O 0.02226 0.05568 -0.41773 27 O -0.01763 -0.30834 0.27206 28 O 0.02666 -0.30829 0.27218 29 O 0.00007 -0.00068 -0.39322 30 O 0.00053 -0.00039 0.41477 31 O -0.47449 -0.00134 -0.67181 32 O 0.47447 -0.00140 -0.67175 33 O -0.00397 -0.00161 0.00804 34 O -0.00261 -0.00335 0.45556 35 O -0.04261 -0.01528 -0.06481 36 O 0.04250 -0.01464 -0.06616 37 O 0.00377 0.00705 0.10919 38 O -0.00003 -0.00517 0.91354 39 O -0.01021 -0.02021 0.08792 40 O 0.01338 -0.02107 0.09185 41 O 0.00369 0.00581 0.01928 42 O -0.02446 0.32233 0.27119 43 O 0.01807 0.31707 0.27601 44 O 0.00010 0.00055 1.49609 45 O 0.00007 -0.00034 1.49614 46 O 0.00003 0.00044 1.49651 47 Ru -0.00001 0.00050 1.66112 48 Ru -0.00040 0.00020 -2.43420 49 Ru -0.00067 -0.06333 0.38609 50 Ru 0.00072 -0.00027 -0.23439 51 Ru -0.00050 -0.12888 -0.28442 52 Ru -0.00162 0.00107 -0.15722 53 Ru -0.00853 -0.12154 0.05531 54 Ru 0.00002 -0.00054 1.66085 55 Ru -0.00037 0.00512 -2.44104 56 Ru -0.00129 0.05590 0.38822 57 Ru 0.00075 -0.04388 -0.27458 58 Ru -0.00066 0.13106 -0.27678 59 Ru -0.00155 0.00831 -0.38495 60 Ru -0.00210 0.13552 0.05402 61 Ru 0.00003 -0.00003 1.65682 62 Ru -0.00016 -0.00554 -2.44203 63 Ru -0.00188 0.00040 0.58040 64 Ru 0.00049 0.04814 -0.27344 65 Ru -0.00053 -0.00256 0.12166 66 Ru -0.00090 -0.00458 -0.38688 67 Ru -0.00666 0.00813 -2.40638 68 O -0.00498 -0.06616 0.28684 69 O -0.00271 0.06808 0.28634 70 O -0.09067 -0.01426 -0.21837 71 Ni -0.00148 -0.31555 0.21751 72 Ni -0.00057 0.32980 0.22009 73 Ni -0.00424 -0.00127 0.02328 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197201 -0.008286 20.167435 ( 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 -0.001795 0.000268 23.363038 ( 0.0000, 0.0000, 0.0000) 9 O 3.196396 0.000125 22.710006 ( 0.0000, 0.0000, 0.0000) 10 O 1.250778 1.550994 21.417249 ( 0.0000, 0.0000, 0.0000) 11 O 5.142921 1.551159 21.417069 ( 0.0000, 0.0000, 0.0000) 12 O -0.007190 0.011219 25.793286 ( 0.0000, 0.0000, 0.0000) 13 O 4.413426 1.553679 24.636036 ( 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 3.196800 3.114044 20.167694 ( 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 -0.001471 3.101924 23.362228 ( 0.0000, 0.0000, 0.0000) 23 O 3.194933 3.105644 22.706722 ( 0.0000, 0.0000, 0.0000) 24 O 1.243197 4.653186 21.413108 ( 0.0000, 0.0000, 0.0000) 25 O 5.149297 4.652427 21.412656 ( 0.0000, 0.0000, 0.0000) 26 O -0.007476 3.095696 25.791971 ( 0.0000, 0.0000, 0.0000) 27 O 4.427655 4.675481 24.622164 ( 0.0000, 0.0000, 0.0000) 28 O 1.958627 4.674964 24.619892 ( 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 3.196578 6.216749 20.175984 ( 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 -0.003298 6.215281 23.327838 ( 0.0000, 0.0000, 0.0000) 38 O 3.195992 6.216666 22.637085 ( 0.0000, 0.0000, 0.0000) 39 O 1.243389 7.778936 21.414140 ( 0.0000, 0.0000, 0.0000) 40 O 5.149598 7.779530 21.413569 ( 0.0000, 0.0000, 0.0000) 41 O -0.003077 6.215021 25.721741 ( 0.0000, 0.0000, 0.0000) 42 O 4.427345 7.753456 24.627413 ( 0.0000, 0.0000, 0.0000) 43 O 1.960183 7.755483 24.625655 ( 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 -0.000984 0.006421 21.475254 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196810 1.552275 21.458086 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194106 -0.005774 24.881778 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001117 3.098213 21.474171 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196156 4.633431 21.458966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193763 3.108940 24.880217 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001430 6.216030 21.435871 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196620 7.799137 21.459958 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193749 6.214191 24.658310 ( 0.0000, 0.0000, 0.0000) 68 O 3.189369 3.160170 26.558004 ( 0.0000, 0.0000, 0.0000) 69 O 3.198806 -0.046755 26.559939 ( 0.0000, 0.0000, 0.0000) 70 O 1.974602 1.551678 24.638389 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003578 7.793140 24.587243 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003781 4.636474 24.585705 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003609 1.552492 24.624821 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:09:19 -2.06 +inf -517.594066 3 1 +0.2302 iter: 2 12:10:21 -1.44 -2.09 -622.206422 36 1 +0.3676 iter: 3 12:11:24 -1.58 -1.20 -518.693594 37 1 -0.3489 iter: 4 12:12:26 -2.31 -1.91 -517.135700 3 1 +0.4904 iter: 5 12:13:28 -2.94 -2.17 -516.713352 4 1 +0.9469 iter: 6 12:14:30 -3.31 -2.43 -516.559878 3 1 +0.9127 iter: 7 12:15:33 -3.36 -2.80 -516.520819 3 1 +0.7465 iter: 8 12:16:35 -4.05 -3.00 -516.517230 3 1 +0.8172 iter: 9 12:17:41 -4.49 -3.33 -516.519478 3 1 +0.8164 iter: 10 12:18:43 -4.63 -3.24 -516.523389 3 1 +0.9396 iter: 11 12:19:45 -4.82 -3.00 -516.515266 2 1 +0.8925 iter: 12 12:20:47 -4.99 -3.45 -516.518891 3 1 +0.9408 iter: 13 12:21:49 -4.75 -3.09 -516.514841 3 1 +0.8612 iter: 14 12:22:51 -5.10 -3.57 -516.514761 3 1 +0.8351 iter: 15 12:23:53 -5.38 -3.41 -516.512673 3 1 +0.8629 iter: 16 12:24:56 -5.71 -3.85 -516.512383 2 1 +0.8752 iter: 17 12:25:58 -6.01 -4.05 -516.511885 2 1 +0.8921 iter: 18 12:26:59 -6.33 -3.71 -516.512486 2 1 +0.8821 iter: 19 12:28:02 -6.73 -4.05 -516.512265 2 1 +0.8785 iter: 20 12:29:04 -6.79 -4.14 -516.512641 2 1 +0.8827 iter: 21 12:30:06 -6.64 -4.02 -516.512895 2 1 +0.8705 iter: 22 12:31:08 -6.45 -3.94 -516.512460 2 1 +0.8788 iter: 23 12:32:10 -6.80 -4.36 -516.512614 2 1 +0.8801 iter: 24 12:33:12 -6.71 -4.49 -516.512797 2 1 +0.8769 iter: 25 12:34:14 -6.85 -4.38 -516.512224 2 1 +0.8853 iter: 26 12:35:16 -6.98 -4.23 -516.512651 2 1 +0.8821 iter: 27 12:36:18 -7.29 -4.73 -516.512560 2 1 +0.8811 iter: 28 12:37:20 -7.55 -4.72 -516.512586 2 1 +0.8802 Converged after 28 iterations. Dipole moment: (-56.678693, -44.672641, -0.460062) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.878435) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003755) 1 O ( 0.000000, 0.000000, 0.022272) 2 O ( 0.000000, 0.000000, -0.012438) 3 O ( 0.000000, 0.000000, -0.012435) 4 O ( 0.000000, 0.000000, 0.005169) 5 O ( 0.000000, 0.000000, 0.003631) 6 O ( 0.000000, 0.000000, -0.002191) 7 O ( 0.000000, 0.000000, -0.002199) 8 O ( 0.000000, 0.000000, -0.004481) 9 O ( 0.000000, 0.000000, -0.007617) 10 O ( 0.000000, 0.000000, -0.001522) 11 O ( 0.000000, 0.000000, -0.001520) 12 O ( 0.000000, 0.000000, 0.084654) 13 O ( 0.000000, 0.000000, -0.005278) 14 O ( 0.000000, 0.000000, -0.003762) 15 O ( 0.000000, 0.000000, 0.022311) 16 O ( 0.000000, 0.000000, -0.012240) 17 O ( 0.000000, 0.000000, -0.012236) 18 O ( 0.000000, 0.000000, 0.005178) 19 O ( 0.000000, 0.000000, 0.003578) 20 O ( 0.000000, 0.000000, -0.001930) 21 O ( 0.000000, 0.000000, -0.001933) 22 O ( 0.000000, 0.000000, -0.004790) 23 O ( 0.000000, 0.000000, -0.007515) 24 O ( 0.000000, 0.000000, 0.000652) 25 O ( 0.000000, 0.000000, 0.000638) 26 O ( 0.000000, 0.000000, 0.081093) 27 O ( 0.000000, 0.000000, -0.067943) 28 O ( 0.000000, 0.000000, -0.068017) 29 O ( 0.000000, 0.000000, -0.002512) 30 O ( 0.000000, 0.000000, 0.022121) 31 O ( 0.000000, 0.000000, -0.012257) 32 O ( 0.000000, 0.000000, -0.012256) 33 O ( 0.000000, 0.000000, 0.003775) 34 O ( 0.000000, 0.000000, 0.002481) 35 O ( 0.000000, 0.000000, -0.001930) 36 O ( 0.000000, 0.000000, -0.001940) 37 O ( 0.000000, 0.000000, -0.017544) 38 O ( 0.000000, 0.000000, 0.012204) 39 O ( 0.000000, 0.000000, 0.000652) 40 O ( 0.000000, 0.000000, 0.000647) 41 O ( 0.000000, 0.000000, -0.076930) 42 O ( 0.000000, 0.000000, -0.067928) 43 O ( 0.000000, 0.000000, -0.066792) 44 O ( 0.000000, 0.000000, 0.142405) 45 O ( 0.000000, 0.000000, 0.142269) 46 O ( 0.000000, 0.000000, 0.141555) 47 Ru ( 0.000000, 0.000000, -0.191592) 48 Ru ( 0.000000, 0.000000, 0.575777) 49 Ru ( 0.000000, 0.000000, -0.095190) 50 Ru ( 0.000000, 0.000000, 0.049669) 51 Ru ( 0.000000, 0.000000, -0.065748) 52 Ru ( 0.000000, 0.000000, -0.013297) 53 Ru ( 0.000000, 0.000000, 0.108822) 54 Ru ( 0.000000, 0.000000, -0.191211) 55 Ru ( 0.000000, 0.000000, 0.586010) 56 Ru ( 0.000000, 0.000000, -0.094643) 57 Ru ( 0.000000, 0.000000, 0.054285) 58 Ru ( 0.000000, 0.000000, -0.065882) 59 Ru ( 0.000000, 0.000000, 0.166315) 60 Ru ( 0.000000, 0.000000, 0.107270) 61 Ru ( 0.000000, 0.000000, -0.186900) 62 Ru ( 0.000000, 0.000000, 0.586755) 63 Ru ( 0.000000, 0.000000, -0.126556) 64 Ru ( 0.000000, 0.000000, 0.054189) 65 Ru ( 0.000000, 0.000000, -0.045877) 66 Ru ( 0.000000, 0.000000, 0.168233) 67 Ru ( 0.000000, 0.000000, -1.154728) 68 O ( 0.000000, 0.000000, 0.048335) 69 O ( 0.000000, 0.000000, 0.048888) 70 O ( 0.000000, 0.000000, -0.005198) 71 Ni ( 0.000000, 0.000000, 0.040673) 72 Ni ( 0.000000, 0.000000, 0.038939) 73 Ni ( 0.000000, 0.000000, 0.124987) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +368.826250 Potential: -525.565280 External: +0.000000 XC: -383.239798 Entropy (-ST): -1.727470 Local: +24.329977 -------------------------- Free energy: -517.376320 Extrapolated: -516.512586 Dipole-layer corrected work functions: 5.653154, 7.048943 eV Spin contamination: 3.101852 electrons Fermi level: -6.35105 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.46774 0.25420 -6.40252 0.20864 0 341 -6.44351 0.23866 -6.38426 0.19409 0 342 -6.42773 0.22761 -6.37002 0.18243 0 343 -6.37153 0.18368 -6.29516 0.12126 1 340 -6.46117 0.25016 -6.38515 0.19482 1 341 -6.35895 0.17325 -6.35270 0.16805 1 342 -6.34981 0.16563 -6.26760 0.10090 1 343 -6.28876 0.11638 -6.26108 0.09637 No gap Forces in eV/Ang: 0 O -0.00016 0.00460 -0.39033 1 O 0.00018 0.01320 0.41195 2 O -0.47047 -0.00008 -0.67228 3 O 0.47056 -0.00005 -0.67221 4 O -0.00115 0.07912 0.06636 5 O -0.00128 0.03825 0.64049 6 O -0.03346 -0.00085 -0.04343 7 O 0.03320 -0.00135 -0.04507 8 O -0.00534 0.17746 0.02352 9 O -0.00154 0.01093 0.01306 10 O 0.01702 -0.00102 0.10965 11 O -0.02067 -0.00064 0.10619 12 O 0.03083 -0.03407 -0.44814 13 O 0.06775 -0.00401 -0.19563 14 O -0.00019 -0.00652 -0.39030 15 O 0.00041 -0.01178 0.41122 16 O -0.47431 0.00156 -0.67239 17 O 0.47435 0.00158 -0.67227 18 O -0.00104 -0.07975 0.06415 19 O -0.00137 -0.05302 0.64078 20 O -0.04267 0.01476 -0.06344 21 O 0.04219 0.01465 -0.06563 22 O -0.00283 -0.15915 0.02264 23 O 0.00357 -0.00472 0.01996 24 O -0.01007 0.01776 0.09337 25 O 0.01294 0.01878 0.09899 26 O 0.03532 0.02388 -0.44383 27 O -0.06612 -0.27558 0.24438 28 O 0.07386 -0.27351 0.23042 29 O 0.00006 -0.00070 -0.39416 30 O 0.00055 -0.00036 0.40647 31 O -0.47450 -0.00151 -0.67242 32 O 0.47448 -0.00157 -0.67235 33 O -0.00405 -0.00191 0.01133 34 O -0.00267 -0.00340 0.45562 35 O -0.04134 -0.01686 -0.06556 36 O 0.04122 -0.01618 -0.06702 37 O 0.00327 0.00573 0.08705 38 O -0.00076 -0.00595 0.96116 39 O -0.00731 -0.02067 0.08781 40 O 0.01138 -0.02187 0.09196 41 O 0.00308 0.00475 0.02445 42 O -0.07380 0.29562 0.23531 43 O 0.08042 0.28721 0.23443 44 O 0.00010 0.00120 1.49708 45 O 0.00007 -0.00100 1.49708 46 O 0.00002 0.00043 1.49426 47 Ru -0.00001 0.00017 1.65942 48 Ru -0.00041 0.00024 -2.43789 49 Ru -0.00073 -0.06748 0.38220 50 Ru 0.00072 -0.00017 -0.22993 51 Ru -0.00032 -0.15008 -0.34166 52 Ru -0.00151 -0.00033 -0.15536 53 Ru -0.00749 -0.17629 0.06147 54 Ru 0.00003 -0.00021 1.65915 55 Ru -0.00037 0.00783 -2.43744 56 Ru -0.00130 0.06018 0.38345 57 Ru 0.00080 -0.04750 -0.26983 58 Ru -0.00038 0.15254 -0.33376 59 Ru -0.00136 0.01821 -0.43391 60 Ru -0.00184 0.19034 0.05938 61 Ru 0.00003 -0.00003 1.65655 62 Ru -0.00019 -0.00827 -2.43831 63 Ru -0.00200 0.00040 0.58628 64 Ru 0.00053 0.05166 -0.26876 65 Ru -0.00016 -0.00318 0.14912 66 Ru -0.00089 -0.01347 -0.43584 67 Ru -0.00531 0.01200 -2.25040 68 O -0.00586 -0.09302 0.28671 69 O -0.00199 0.09590 0.28562 70 O -0.08213 -0.01348 -0.20805 71 Ni -0.00211 -0.41603 0.21271 72 Ni -0.00110 0.42870 0.21512 73 Ni -0.00314 -0.00114 0.15885 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197181 -0.008686 20.167977 ( 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 -0.001839 -0.000156 23.363180 ( 0.0000, 0.0000, 0.0000) 9 O 3.196372 -0.000300 22.708613 ( 0.0000, 0.0000, 0.0000) 10 O 1.251432 1.550996 21.417777 ( 0.0000, 0.0000, 0.0000) 11 O 5.142240 1.551157 21.417564 ( 0.0000, 0.0000, 0.0000) 12 O -0.006955 0.005167 25.789183 ( 0.0000, 0.0000, 0.0000) 13 O 4.414482 1.553682 24.632417 ( 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 3.196785 3.114444 20.168111 ( 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 -0.001466 3.102483 23.362440 ( 0.0000, 0.0000, 0.0000) 23 O 3.194983 3.106178 22.705469 ( 0.0000, 0.0000, 0.0000) 24 O 1.242983 4.653576 21.413950 ( 0.0000, 0.0000, 0.0000) 25 O 5.149526 4.652830 21.413558 ( 0.0000, 0.0000, 0.0000) 26 O -0.007194 3.101606 25.787879 ( 0.0000, 0.0000, 0.0000) 27 O 4.428544 4.672727 24.628436 ( 0.0000, 0.0000, 0.0000) 28 O 1.957782 4.672354 24.626057 ( 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 3.196515 6.216748 20.175805 ( 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 -0.003239 6.215312 23.330920 ( 0.0000, 0.0000, 0.0000) 38 O 3.195983 6.216656 22.643087 ( 0.0000, 0.0000, 0.0000) 39 O 1.243193 7.778509 21.414903 ( 0.0000, 0.0000, 0.0000) 40 O 5.149817 7.779090 21.414383 ( 0.0000, 0.0000, 0.0000) 41 O -0.002993 6.215093 25.723438 ( 0.0000, 0.0000, 0.0000) 42 O 4.428197 7.756612 24.633475 ( 0.0000, 0.0000, 0.0000) 43 O 1.959493 7.758369 24.631749 ( 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 -0.000998 0.006668 21.476858 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196785 1.552332 21.457464 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194064 -0.003476 24.885371 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001137 3.097961 21.475832 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196145 4.631330 21.457693 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193802 3.106792 24.883818 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001443 6.216031 21.435828 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196616 7.801223 21.458651 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193738 6.214338 24.618311 ( 0.0000, 0.0000, 0.0000) 68 O 3.189248 3.159641 26.560837 ( 0.0000, 0.0000, 0.0000) 69 O 3.198758 -0.046118 26.562741 ( 0.0000, 0.0000, 0.0000) 70 O 1.973483 1.551573 24.634678 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003597 7.796331 24.589307 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003787 4.633419 24.587787 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003612 1.552493 24.615173 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:39:38 -2.08 +inf -517.128242 3 1 +0.3789 iter: 2 12:40:40 -1.74 -2.25 -574.450606 36 1 -0.0353 iter: 3 12:41:43 -1.86 -1.29 -517.756055 35 1 -0.2926 iter: 4 12:42:45 -2.66 -2.05 -516.731794 4 1 +0.4656 iter: 5 12:43:47 -3.21 -2.50 -516.699846 4 1 +0.9045 iter: 6 12:44:49 -3.58 -2.61 -516.643552 3 1 +0.9332 iter: 7 12:45:51 -3.68 -2.92 -516.628587 2 1 +0.8160 iter: 8 12:46:52 -4.27 -3.07 -516.621756 3 1 +0.9323 iter: 9 12:47:55 -4.54 -3.13 -516.627148 2 1 +0.8493 iter: 10 12:48:56 -4.81 -3.12 -516.622240 3 1 +0.9100 iter: 11 12:49:59 -4.93 -3.35 -516.618109 3 1 +0.9270 iter: 12 12:51:00 -4.95 -3.30 -516.623973 3 1 +0.9737 iter: 13 12:52:02 -4.87 -3.11 -516.618539 2 1 +0.9360 iter: 14 12:53:04 -4.99 -3.50 -516.617990 2 1 +0.9109 iter: 15 12:54:06 -5.58 -4.00 -516.618138 2 1 +0.9039 iter: 16 12:55:08 -5.84 -3.94 -516.618134 2 1 +0.9063 iter: 17 12:56:10 -6.14 -4.03 -516.618046 2 1 +0.9292 iter: 18 12:57:11 -6.25 -3.67 -516.617894 2 1 +0.9178 iter: 19 12:58:14 -6.38 -4.18 -516.618531 3 1 +0.9088 iter: 20 12:59:15 -6.62 -4.04 -516.618033 2 1 +0.9078 iter: 21 13:00:17 -6.83 -4.11 -516.618078 2 1 +0.9121 iter: 22 13:01:20 -6.75 -4.26 -516.618019 2 1 +0.9156 iter: 23 13:02:22 -6.70 -4.52 -516.617960 2 1 +0.9165 iter: 24 13:03:25 -6.74 -4.54 -516.617930 2 1 +0.9176 iter: 25 13:04:26 -7.02 -4.69 -516.618266 2 1 +0.9119 iter: 26 13:05:28 -7.38 -4.32 -516.618046 2 1 +0.9140 iter: 27 13:06:30 -7.59 -4.75 -516.618046 2 1 +0.9136 Converged after 27 iterations. Dipole moment: (-56.715674, -44.295252, -0.464478) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.912532) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003716) 1 O ( 0.000000, 0.000000, 0.022187) 2 O ( 0.000000, 0.000000, -0.012378) 3 O ( 0.000000, 0.000000, -0.012375) 4 O ( 0.000000, 0.000000, 0.003701) 5 O ( 0.000000, 0.000000, 0.003587) 6 O ( 0.000000, 0.000000, -0.002261) 7 O ( 0.000000, 0.000000, -0.002270) 8 O ( 0.000000, 0.000000, -0.004276) 9 O ( 0.000000, 0.000000, -0.007329) 10 O ( 0.000000, 0.000000, -0.001450) 11 O ( 0.000000, 0.000000, -0.001444) 12 O ( 0.000000, 0.000000, 0.069290) 13 O ( 0.000000, 0.000000, -0.004789) 14 O ( 0.000000, 0.000000, -0.003723) 15 O ( 0.000000, 0.000000, 0.022226) 16 O ( 0.000000, 0.000000, -0.012137) 17 O ( 0.000000, 0.000000, -0.012133) 18 O ( 0.000000, 0.000000, 0.003730) 19 O ( 0.000000, 0.000000, 0.003539) 20 O ( 0.000000, 0.000000, -0.001986) 21 O ( 0.000000, 0.000000, -0.001989) 22 O ( 0.000000, 0.000000, -0.004565) 23 O ( 0.000000, 0.000000, -0.007272) 24 O ( 0.000000, 0.000000, 0.000394) 25 O ( 0.000000, 0.000000, 0.000379) 26 O ( 0.000000, 0.000000, 0.065844) 27 O ( 0.000000, 0.000000, -0.061967) 28 O ( 0.000000, 0.000000, -0.062197) 29 O ( 0.000000, 0.000000, -0.002395) 30 O ( 0.000000, 0.000000, 0.022180) 31 O ( 0.000000, 0.000000, -0.012152) 32 O ( 0.000000, 0.000000, -0.012151) 33 O ( 0.000000, 0.000000, 0.002724) 34 O ( 0.000000, 0.000000, 0.002373) 35 O ( 0.000000, 0.000000, -0.001986) 36 O ( 0.000000, 0.000000, -0.001996) 37 O ( 0.000000, 0.000000, -0.015054) 38 O ( 0.000000, 0.000000, 0.005002) 39 O ( 0.000000, 0.000000, 0.000389) 40 O ( 0.000000, 0.000000, 0.000385) 41 O ( 0.000000, 0.000000, -0.078902) 42 O ( 0.000000, 0.000000, -0.061923) 43 O ( 0.000000, 0.000000, -0.060927) 44 O ( 0.000000, 0.000000, 0.142309) 45 O ( 0.000000, 0.000000, 0.142189) 46 O ( 0.000000, 0.000000, 0.141563) 47 Ru ( 0.000000, 0.000000, -0.190403) 48 Ru ( 0.000000, 0.000000, 0.575877) 49 Ru ( 0.000000, 0.000000, -0.097006) 50 Ru ( 0.000000, 0.000000, 0.049193) 51 Ru ( 0.000000, 0.000000, -0.061883) 52 Ru ( 0.000000, 0.000000, -0.021861) 53 Ru ( 0.000000, 0.000000, 0.103906) 54 Ru ( 0.000000, 0.000000, -0.190086) 55 Ru ( 0.000000, 0.000000, 0.585390) 56 Ru ( 0.000000, 0.000000, -0.096524) 57 Ru ( 0.000000, 0.000000, 0.053770) 58 Ru ( 0.000000, 0.000000, -0.062078) 59 Ru ( 0.000000, 0.000000, 0.155215) 60 Ru ( 0.000000, 0.000000, 0.102661) 61 Ru ( 0.000000, 0.000000, -0.184470) 62 Ru ( 0.000000, 0.000000, 0.586013) 63 Ru ( 0.000000, 0.000000, -0.128522) 64 Ru ( 0.000000, 0.000000, 0.053693) 65 Ru ( 0.000000, 0.000000, -0.048870) 66 Ru ( 0.000000, 0.000000, 0.156744) 67 Ru ( 0.000000, 0.000000, -1.038713) 68 O ( 0.000000, 0.000000, 0.045410) 69 O ( 0.000000, 0.000000, 0.045836) 70 O ( 0.000000, 0.000000, -0.004707) 71 Ni ( 0.000000, 0.000000, 0.040149) 72 Ni ( 0.000000, 0.000000, 0.038451) 73 Ni ( 0.000000, 0.000000, 0.113483) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +369.437861 Potential: -526.098031 External: +0.000000 XC: -383.428831 Entropy (-ST): -1.722684 Local: +24.332297 -------------------------- Free energy: -517.479389 Extrapolated: -516.618046 Dipole-layer corrected work functions: 5.652924, 7.062111 eV Spin contamination: 2.949071 electrons Fermi level: -6.35752 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.49173 0.26428 -6.41018 0.20956 0 341 -6.45559 0.24242 -6.39123 0.19450 0 342 -6.43110 0.22536 -6.37353 0.17998 0 343 -6.37754 0.18330 -6.29818 0.11862 1 340 -6.47099 0.25223 -6.39314 0.19604 1 341 -6.36637 0.17404 -6.35897 0.16788 1 342 -6.35607 0.16546 -6.27508 0.10161 1 343 -6.29968 0.11977 -6.26695 0.09596 No gap Forces in eV/Ang: 0 O -0.00016 0.00506 -0.38835 1 O 0.00020 0.01387 0.41589 2 O -0.46980 -0.00008 -0.67122 3 O 0.46988 -0.00005 -0.67115 4 O -0.00107 0.10390 0.05339 5 O -0.00130 0.03886 0.64691 6 O -0.03468 -0.00091 -0.04061 7 O 0.03440 -0.00142 -0.04226 8 O -0.00542 0.18814 0.00388 9 O -0.00189 0.01798 0.01447 10 O 0.00465 -0.00117 0.10823 11 O -0.00770 -0.00078 0.10467 12 O 0.04109 0.02197 -0.47348 13 O 0.05412 -0.00442 -0.16676 14 O -0.00019 -0.00699 -0.38830 15 O 0.00041 -0.01254 0.41517 16 O -0.47363 0.00159 -0.67173 17 O 0.47367 0.00161 -0.67160 18 O -0.00100 -0.10435 0.05354 19 O -0.00143 -0.05365 0.64749 20 O -0.04173 0.01619 -0.06333 21 O 0.04125 0.01604 -0.06560 22 O -0.00323 -0.16977 0.00097 23 O 0.00410 -0.01281 0.02008 24 O -0.00909 0.01690 0.08981 25 O 0.01283 0.01820 0.09530 26 O 0.04500 -0.02748 -0.46750 27 O -0.12245 -0.24575 0.21732 28 O 0.14147 -0.23905 0.18808 29 O 0.00006 -0.00071 -0.39337 30 O 0.00058 -0.00034 0.40101 31 O -0.47380 -0.00154 -0.67175 32 O 0.47379 -0.00160 -0.67167 33 O -0.00403 -0.00214 0.01476 34 O -0.00273 -0.00344 0.45665 35 O -0.04051 -0.01822 -0.06534 36 O 0.04038 -0.01749 -0.06690 37 O 0.00165 0.00525 0.07069 38 O 0.00193 -0.00779 0.86177 39 O -0.00664 -0.02011 0.08388 40 O 0.01138 -0.02165 0.08803 41 O 0.00244 0.00381 0.02639 42 O -0.12156 0.25362 0.18582 43 O 0.15285 0.24549 0.19049 44 O 0.00010 0.00198 1.49624 45 O 0.00008 -0.00178 1.49620 46 O 0.00001 0.00043 1.49001 47 Ru -0.00001 0.00011 1.65967 48 Ru -0.00040 0.00026 -2.43710 49 Ru -0.00079 -0.07025 0.37815 50 Ru 0.00072 -0.00008 -0.22612 51 Ru -0.00009 -0.16347 -0.38324 52 Ru -0.00137 -0.00133 -0.14950 53 Ru -0.00578 -0.21221 0.05803 54 Ru 0.00003 -0.00015 1.65941 55 Ru -0.00037 0.01013 -2.42979 56 Ru -0.00131 0.06310 0.37862 57 Ru 0.00083 -0.05002 -0.26492 58 Ru -0.00005 0.16602 -0.37531 59 Ru -0.00103 0.03517 -0.46026 60 Ru -0.00227 0.22726 0.05536 61 Ru 0.00003 -0.00003 1.65815 62 Ru -0.00021 -0.01057 -2.43057 63 Ru -0.00212 0.00040 0.58976 64 Ru 0.00055 0.05409 -0.26391 65 Ru 0.00028 -0.00376 0.17186 66 Ru -0.00082 -0.02980 -0.46206 67 Ru -0.00141 0.01382 -2.01235 68 O -0.00705 -0.12211 0.29698 69 O -0.00131 0.12523 0.29838 70 O -0.06333 -0.01214 -0.17419 71 Ni -0.00186 -0.50051 0.19344 72 Ni -0.00125 0.51249 0.19580 73 Ni -0.00228 -0.00116 0.28046 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ru Ni O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197160 -0.008756 20.168397 ( 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 -0.001888 -0.000417 23.363107 ( 0.0000, 0.0000, 0.0000) 9 O 3.196341 -0.000655 22.707161 ( 0.0000, 0.0000, 0.0000) 10 O 1.251972 1.550995 21.418369 ( 0.0000, 0.0000, 0.0000) 11 O 5.141677 1.551153 21.418118 ( 0.0000, 0.0000, 0.0000) 12 O -0.006546 -0.000601 25.784229 ( 0.0000, 0.0000, 0.0000) 13 O 4.415427 1.553676 24.628923 ( 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 3.196770 3.114523 20.168428 ( 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 -0.001465 3.102894 23.362423 ( 0.0000, 0.0000, 0.0000) 23 O 3.195047 3.106636 22.704155 ( 0.0000, 0.0000, 0.0000) 24 O 1.242747 4.653983 21.414836 ( 0.0000, 0.0000, 0.0000) 25 O 5.149791 4.653255 21.414507 ( 0.0000, 0.0000, 0.0000) 26 O -0.006742 3.107294 25.782967 ( 0.0000, 0.0000, 0.0000) 27 O 4.428686 4.670080 24.634881 ( 0.0000, 0.0000, 0.0000) 28 O 1.957851 4.669922 24.632142 ( 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 3.196446 6.216744 20.175666 ( 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 -0.003200 6.215343 23.334053 ( 0.0000, 0.0000, 0.0000) 38 O 3.196019 6.216615 22.648192 ( 0.0000, 0.0000, 0.0000) 39 O 1.242973 7.778057 21.415697 ( 0.0000, 0.0000, 0.0000) 40 O 5.150072 7.778621 21.415233 ( 0.0000, 0.0000, 0.0000) 41 O -0.002911 6.215159 25.725277 ( 0.0000, 0.0000, 0.0000) 42 O 4.428420 7.759492 24.639347 ( 0.0000, 0.0000, 0.0000) 43 O 1.959810 7.760976 24.637741 ( 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 -0.001010 0.006686 21.477875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196760 1.552379 21.456801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194044 -0.001559 24.889161 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001153 3.097938 21.476911 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196136 4.629310 21.455822 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193836 3.105057 24.887609 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001450 6.216023 21.436130 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196611 7.803235 21.456746 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193787 6.214524 24.578311 ( 0.0000, 0.0000, 0.0000) 68 O 3.189097 3.158650 26.564164 ( 0.0000, 0.0000, 0.0000) 69 O 3.198717 -0.045004 26.566076 ( 0.0000, 0.0000, 0.0000) 70 O 1.972537 1.551476 24.631161 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003612 7.798484 24.591336 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003796 4.631412 24.589837 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003605 1.552490 24.606474 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:08:48 -2.08 +inf -516.770649 3 1 +0.8805 iter: 2 13:09:51 -2.71 -2.77 -517.986646 4 1 +1.5726 iter: 3 13:10:53 -2.87 -2.02 -517.500046 3 1 +0.2657 iter: 4 13:11:56 -3.33 -2.14 -516.878420 3 1 +0.4532 iter: 5 13:12:57 -3.70 -2.48 -516.722781 2 1 +0.7712 iter: 6 13:14:00 -4.01 -2.88 -516.712570 3 1 +1.0073 iter: 7 13:15:02 -4.21 -2.97 -516.736631 3 1 +1.1065 iter: 8 13:16:04 -4.26 -2.83 -516.716946 2 1 +0.9752 iter: 9 13:17:07 -4.92 -3.32 -516.710797 2 1 +0.9749 iter: 10 13:18:08 -4.94 -3.49 -516.710933 3 1 +0.9857 iter: 11 13:19:11 -5.54 -3.52 -516.711677 3 1 +0.9608 iter: 12 13:20:13 -5.39 -3.40 -516.709599 3 1 +0.9829 iter: 13 13:21:15 -5.08 -3.60 -516.709997 2 1 +0.9848 iter: 14 13:22:18 -5.36 -3.85 -516.708898 3 1 +0.9955 iter: 15 13:23:20 -5.48 -3.71 -516.710120 3 1 +0.9752 iter: 16 13:24:21 -5.91 -3.84 -516.709393 2 1 +0.9780 iter: 17 13:25:23 -6.04 -3.97 -516.709819 2 1 +0.9994 iter: 18 13:26:25 -5.99 -3.73 -516.710028 2 1 +0.9761 iter: 19 13:27:27 -6.39 -3.81 -516.709279 2 1 +0.9811 iter: 20 13:28:29 -6.57 -4.21 -516.709251 2 1 +0.9858 iter: 21 13:29:31 -6.88 -4.37 -516.709449 2 1 +0.9860 iter: 22 13:30:33 -6.79 -4.39 -516.709258 2 1 +0.9867 iter: 23 13:31:35 -6.74 -4.52 -516.709252 2 1 +0.9910 iter: 24 13:32:37 -7.13 -4.36 -516.709439 2 1 +0.9861 iter: 25 13:33:40 -6.91 -4.48 -516.709220 2 1 +0.9889 iter: 26 13:34:41 -7.02 -4.58 -516.709264 2 1 +0.9900 iter: 27 13:35:44 -7.21 -4.59 -516.709297 2 1 +0.9906 iter: 28 13:36:45 -7.63 -4.46 -516.709259 2 1 +0.9886 Converged after 28 iterations. Dipole moment: (-56.769102, -43.984223, -0.467220) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.986469) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003677) 1 O ( 0.000000, 0.000000, 0.022104) 2 O ( 0.000000, 0.000000, -0.012412) 3 O ( 0.000000, 0.000000, -0.012409) 4 O ( 0.000000, 0.000000, 0.002277) 5 O ( 0.000000, 0.000000, 0.003547) 6 O ( 0.000000, 0.000000, -0.002321) 7 O ( 0.000000, 0.000000, -0.002330) 8 O ( 0.000000, 0.000000, -0.003381) 9 O ( 0.000000, 0.000000, -0.006658) 10 O ( 0.000000, 0.000000, -0.001468) 11 O ( 0.000000, 0.000000, -0.001462) 12 O ( 0.000000, 0.000000, 0.069533) 13 O ( 0.000000, 0.000000, -0.004081) 14 O ( 0.000000, 0.000000, -0.003683) 15 O ( 0.000000, 0.000000, 0.022142) 16 O ( 0.000000, 0.000000, -0.012147) 17 O ( 0.000000, 0.000000, -0.012142) 18 O ( 0.000000, 0.000000, 0.002320) 19 O ( 0.000000, 0.000000, 0.003501) 20 O ( 0.000000, 0.000000, -0.002040) 21 O ( 0.000000, 0.000000, -0.002043) 22 O ( 0.000000, 0.000000, -0.003670) 23 O ( 0.000000, 0.000000, -0.006639) 24 O ( 0.000000, 0.000000, 0.000208) 25 O ( 0.000000, 0.000000, 0.000189) 26 O ( 0.000000, 0.000000, 0.065877) 27 O ( 0.000000, 0.000000, -0.054588) 28 O ( 0.000000, 0.000000, -0.054975) 29 O ( 0.000000, 0.000000, -0.002291) 30 O ( 0.000000, 0.000000, 0.022267) 31 O ( 0.000000, 0.000000, -0.012160) 32 O ( 0.000000, 0.000000, -0.012159) 33 O ( 0.000000, 0.000000, 0.001557) 34 O ( 0.000000, 0.000000, 0.002177) 35 O ( 0.000000, 0.000000, -0.002039) 36 O ( 0.000000, 0.000000, -0.002049) 37 O ( 0.000000, 0.000000, -0.014370) 38 O ( 0.000000, 0.000000, -0.001678) 39 O ( 0.000000, 0.000000, 0.000201) 40 O ( 0.000000, 0.000000, 0.000194) 41 O ( 0.000000, 0.000000, -0.093014) 42 O ( 0.000000, 0.000000, -0.054597) 43 O ( 0.000000, 0.000000, -0.053758) 44 O ( 0.000000, 0.000000, 0.142078) 45 O ( 0.000000, 0.000000, 0.141971) 46 O ( 0.000000, 0.000000, 0.141382) 47 Ru ( 0.000000, 0.000000, -0.190519) 48 Ru ( 0.000000, 0.000000, 0.575571) 49 Ru ( 0.000000, 0.000000, -0.098536) 50 Ru ( 0.000000, 0.000000, 0.048660) 51 Ru ( 0.000000, 0.000000, -0.058313) 52 Ru ( 0.000000, 0.000000, -0.028201) 53 Ru ( 0.000000, 0.000000, 0.095555) 54 Ru ( 0.000000, 0.000000, -0.190255) 55 Ru ( 0.000000, 0.000000, 0.584620) 56 Ru ( 0.000000, 0.000000, -0.098100) 57 Ru ( 0.000000, 0.000000, 0.053901) 58 Ru ( 0.000000, 0.000000, -0.058602) 59 Ru ( 0.000000, 0.000000, 0.144947) 60 Ru ( 0.000000, 0.000000, 0.094496) 61 Ru ( 0.000000, 0.000000, -0.183784) 62 Ru ( 0.000000, 0.000000, 0.585138) 63 Ru ( 0.000000, 0.000000, -0.130273) 64 Ru ( 0.000000, 0.000000, 0.053827) 65 Ru ( 0.000000, 0.000000, -0.054577) 66 Ru ( 0.000000, 0.000000, 0.146172) 67 Ru ( 0.000000, 0.000000, -0.920054) 68 O ( 0.000000, 0.000000, 0.040934) 69 O ( 0.000000, 0.000000, 0.041334) 70 O ( 0.000000, 0.000000, -0.004000) 71 Ni ( 0.000000, 0.000000, 0.042085) 72 Ni ( 0.000000, 0.000000, 0.040432) 73 Ni ( 0.000000, 0.000000, 0.108898) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +370.520001 Potential: -527.035132 External: +0.000000 XC: -383.662921 Entropy (-ST): -1.719109 Local: +24.328347 -------------------------- Free energy: -517.568813 Extrapolated: -516.709259 Dipole-layer corrected work functions: 5.654071, 7.071576 eV Spin contamination: 2.806569 electrons Fermi level: -6.36282 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50318 0.26758 -6.41519 0.20933 0 341 -6.47059 0.24868 -6.39539 0.19357 0 342 -6.43377 0.22342 -6.37579 0.17746 0 343 -6.38115 0.18190 -6.30035 0.11623 1 340 -6.47587 0.25198 -6.39570 0.19382 1 341 -6.37317 0.17528 -6.36382 0.16749 1 342 -6.36260 0.16648 -6.28158 0.10246 1 343 -6.31110 0.12450 -6.27133 0.09533 No gap Forces in eV/Ang: 0 O -0.00015 0.00528 -0.38801 1 O 0.00021 0.01465 0.41909 2 O -0.47085 -0.00007 -0.67125 3 O 0.47092 -0.00004 -0.67118 4 O -0.00103 0.12239 0.04015 5 O -0.00132 0.03858 0.64916 6 O -0.03607 -0.00095 -0.03879 7 O 0.03578 -0.00147 -0.04047 8 O -0.00505 0.19046 -0.01485 9 O -0.00165 0.02531 0.01289 10 O -0.00684 -0.00127 0.10358 11 O 0.00419 -0.00099 0.10008 12 O 0.03991 0.08234 -0.45873 13 O 0.03203 -0.00358 -0.14083 14 O -0.00019 -0.00723 -0.38796 15 O 0.00041 -0.01340 0.41835 16 O -0.47467 0.00175 -0.67208 17 O 0.47472 0.00178 -0.67194 18 O -0.00102 -0.12259 0.04200 19 O -0.00150 -0.05338 0.64999 20 O -0.04121 0.01754 -0.06367 21 O 0.04072 0.01735 -0.06602 22 O -0.00344 -0.17230 -0.01886 23 O 0.00485 -0.02162 0.01700 24 O -0.00856 0.01678 0.08477 25 O 0.01322 0.01835 0.09006 26 O 0.04024 -0.08583 -0.44750 27 O -0.17350 -0.20522 0.15067 28 O 0.21490 -0.19733 0.14402 29 O 0.00005 -0.00073 -0.39434 30 O 0.00062 -0.00031 0.39578 31 O -0.47484 -0.00171 -0.67210 32 O 0.47483 -0.00177 -0.67202 33 O -0.00398 -0.00224 0.01595 34 O -0.00279 -0.00360 0.45852 35 O -0.04008 -0.01951 -0.06558 36 O 0.03994 -0.01872 -0.06725 37 O 0.00062 0.00450 0.06306 38 O 0.00734 -0.00630 0.67123 39 O -0.00644 -0.02032 0.07871 40 O 0.01181 -0.02215 0.08262 41 O 0.00180 0.00290 0.02849 42 O -0.16305 0.19771 0.12183 43 O 0.20621 0.19625 0.14163 44 O 0.00010 0.00262 1.49410 45 O 0.00008 -0.00242 1.49402 46 O 0.00000 0.00043 1.48496 47 Ru -0.00001 -0.00018 1.66050 48 Ru -0.00040 0.00030 -2.44176 49 Ru -0.00083 -0.07145 0.36881 50 Ru 0.00071 0.00005 -0.22620 51 Ru 0.00010 -0.17001 -0.41031 52 Ru -0.00112 -0.00196 -0.13952 53 Ru -0.00237 -0.23551 0.05967 54 Ru 0.00004 0.00014 1.66024 55 Ru -0.00037 0.01246 -2.42889 56 Ru -0.00132 0.06445 0.36872 57 Ru 0.00086 -0.05085 -0.26323 58 Ru 0.00030 0.17253 -0.40268 59 Ru -0.00056 0.04586 -0.47379 60 Ru -0.00206 0.24985 0.05628 61 Ru 0.00003 -0.00004 1.66041 62 Ru -0.00023 -0.01292 -2.42957 63 Ru -0.00226 0.00036 0.58625 64 Ru 0.00056 0.05484 -0.26230 65 Ru 0.00069 -0.00401 0.18463 66 Ru -0.00052 -0.04090 -0.47532 67 Ru 0.01001 0.01961 -1.59659 68 O -0.00812 -0.15473 0.30381 69 O -0.00077 0.15496 0.30836 70 O -0.04000 -0.01206 -0.13590 71 Ni 0.00003 -0.55771 0.16491 72 Ni -0.00042 0.56881 0.16742 73 Ni -0.00079 -0.00090 0.37834 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ru Ni OO O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197136 -0.008401 20.168738 ( 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 -0.001943 -0.000387 23.362789 ( 0.0000, 0.0000, 0.0000) 9 O 3.196310 -0.000905 22.705582 ( 0.0000, 0.0000, 0.0000) 10 O 1.252401 1.550991 21.419125 ( 0.0000, 0.0000, 0.0000) 11 O 5.141222 1.551144 21.418830 ( 0.0000, 0.0000, 0.0000) 12 O -0.006067 -0.006003 25.778267 ( 0.0000, 0.0000, 0.0000) 13 O 4.416170 1.553677 24.625271 ( 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 3.196752 3.114189 20.168678 ( 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 -0.001472 3.103057 23.362157 ( 0.0000, 0.0000, 0.0000) 23 O 3.195137 3.106980 22.702718 ( 0.0000, 0.0000, 0.0000) 24 O 1.242461 4.654451 21.415876 ( 0.0000, 0.0000, 0.0000) 25 O 5.150127 4.653749 21.415621 ( 0.0000, 0.0000, 0.0000) 26 O -0.006274 3.112636 25.777153 ( 0.0000, 0.0000, 0.0000) 27 O 4.427856 4.667403 24.641213 ( 0.0000, 0.0000, 0.0000) 28 O 1.959322 4.667499 24.638423 ( 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 3.196365 6.216735 20.175555 ( 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 -0.003174 6.215377 23.337534 ( 0.0000, 0.0000, 0.0000) 38 O 3.196158 6.216586 22.651764 ( 0.0000, 0.0000, 0.0000) 39 O 1.242702 7.777529 21.416625 ( 0.0000, 0.0000, 0.0000) 40 O 5.150396 7.778066 21.416224 ( 0.0000, 0.0000, 0.0000) 41 O -0.002826 6.215225 25.727354 ( 0.0000, 0.0000, 0.0000) 42 O 4.427834 7.762153 24.645051 ( 0.0000, 0.0000, 0.0000) 43 O 1.961222 7.763457 24.643849 ( 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 -0.001021 0.006340 21.477960 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196734 1.552420 21.455963 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194074 -0.000125 24.893412 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001166 3.098281 21.477072 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196133 4.627297 21.452837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193874 3.103837 24.891848 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001452 6.216004 21.436902 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196610 7.805242 21.453725 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194040 6.214848 24.538313 ( 0.0000, 0.0000, 0.0000) 68 O 3.188901 3.156863 26.568454 ( 0.0000, 0.0000, 0.0000) 69 O 3.198679 -0.043126 26.570435 ( 0.0000, 0.0000, 0.0000) 70 O 1.971793 1.551352 24.627688 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003596 7.799243 24.593432 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003791 4.630825 24.591963 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003576 1.552487 24.598753 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:39:04 -2.09 +inf -517.547392 3 1 +0.3959 iter: 2 13:40:07 -1.57 -2.15 -600.049992 36 1 +0.1353 iter: 3 13:41:08 -1.70 -1.24 -518.493949 35 1 -0.1159 iter: 4 13:42:10 -2.47 -1.97 -517.110122 3 1 +0.6751 iter: 5 13:43:12 -3.07 -2.30 -516.946332 4 1 +1.0984 iter: 6 13:44:14 -3.45 -2.47 -516.823615 3 1 +1.1111 iter: 7 13:45:16 -3.48 -2.80 -516.794585 3 1 +0.9280 iter: 8 13:46:18 -4.12 -2.94 -516.785502 3 1 +1.0503 iter: 9 13:47:20 -4.50 -3.09 -516.786459 2 1 +0.9807 iter: 10 13:48:21 -4.92 -3.19 -516.781400 3 1 +1.0006 iter: 11 13:49:25 -4.84 -3.50 -516.784931 3 1 +1.0853 iter: 12 13:50:26 -5.11 -3.10 -516.783613 3 1 +1.0808 iter: 13 13:51:29 -5.17 -3.25 -516.778906 3 1 +1.0419 iter: 14 13:52:30 -5.38 -3.69 -516.778332 3 1 +1.0389 iter: 15 13:53:33 -5.59 -3.78 -516.778745 2 1 +1.0264 iter: 16 13:54:35 -6.02 -3.83 -516.778578 2 1 +1.0247 iter: 17 13:55:36 -5.97 -3.94 -516.778386 2 1 +1.0452 iter: 18 13:56:38 -6.13 -3.78 -516.778613 2 1 +1.0349 iter: 19 13:57:40 -6.17 -4.14 -516.779005 3 1 +1.0496 iter: 20 13:58:41 -6.23 -3.75 -516.778425 3 1 +1.0394 iter: 21 13:59:43 -6.68 -4.29 -516.778738 2 1 +1.0326 iter: 22 14:00:45 -6.83 -4.13 -516.778711 2 1 +1.0317 iter: 23 14:01:47 -6.75 -4.16 -516.778497 2 1 +1.0381 iter: 24 14:02:49 -6.62 -4.47 -516.778650 2 1 +1.0418 iter: 25 14:03:51 -6.80 -4.66 -516.778497 2 1 +1.0410 iter: 26 14:04:53 -7.00 -4.68 -516.778589 2 1 +1.0398 iter: 27 14:05:55 -7.20 -4.74 -516.778640 2 1 +1.0374 iter: 28 14:06:57 -7.43 -4.41 -516.778518 2 1 +1.0391 Converged after 28 iterations. Dipole moment: (-56.830057, -43.778949, -0.471056) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.035224) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003535) 1 O ( 0.000000, 0.000000, 0.022035) 2 O ( 0.000000, 0.000000, -0.012245) 3 O ( 0.000000, 0.000000, -0.012242) 4 O ( 0.000000, 0.000000, 0.001033) 5 O ( 0.000000, 0.000000, 0.003367) 6 O ( 0.000000, 0.000000, -0.002324) 7 O ( 0.000000, 0.000000, -0.002334) 8 O ( 0.000000, 0.000000, -0.002467) 9 O ( 0.000000, 0.000000, -0.005686) 10 O ( 0.000000, 0.000000, -0.001368) 11 O ( 0.000000, 0.000000, -0.001363) 12 O ( 0.000000, 0.000000, 0.057061) 13 O ( 0.000000, 0.000000, -0.003551) 14 O ( 0.000000, 0.000000, -0.003540) 15 O ( 0.000000, 0.000000, 0.022072) 16 O ( 0.000000, 0.000000, -0.011979) 17 O ( 0.000000, 0.000000, -0.011974) 18 O ( 0.000000, 0.000000, 0.001083) 19 O ( 0.000000, 0.000000, 0.003328) 20 O ( 0.000000, 0.000000, -0.002063) 21 O ( 0.000000, 0.000000, -0.002066) 22 O ( 0.000000, 0.000000, -0.002724) 23 O ( 0.000000, 0.000000, -0.005692) 24 O ( 0.000000, 0.000000, 0.000042) 25 O ( 0.000000, 0.000000, 0.000020) 26 O ( 0.000000, 0.000000, 0.053881) 27 O ( 0.000000, 0.000000, -0.046118) 28 O ( 0.000000, 0.000000, -0.046577) 29 O ( 0.000000, 0.000000, -0.002154) 30 O ( 0.000000, 0.000000, 0.022358) 31 O ( 0.000000, 0.000000, -0.011990) 32 O ( 0.000000, 0.000000, -0.011989) 33 O ( 0.000000, 0.000000, 0.000468) 34 O ( 0.000000, 0.000000, 0.002101) 35 O ( 0.000000, 0.000000, -0.002063) 36 O ( 0.000000, 0.000000, -0.002072) 37 O ( 0.000000, 0.000000, -0.013144) 38 O ( 0.000000, 0.000000, -0.007350) 39 O ( 0.000000, 0.000000, 0.000038) 40 O ( 0.000000, 0.000000, 0.000029) 41 O ( 0.000000, 0.000000, -0.097944) 42 O ( 0.000000, 0.000000, -0.046254) 43 O ( 0.000000, 0.000000, -0.045549) 44 O ( 0.000000, 0.000000, 0.141223) 45 O ( 0.000000, 0.000000, 0.141127) 46 O ( 0.000000, 0.000000, 0.140555) 47 Ru ( 0.000000, 0.000000, -0.188245) 48 Ru ( 0.000000, 0.000000, 0.572705) 49 Ru ( 0.000000, 0.000000, -0.098434) 50 Ru ( 0.000000, 0.000000, 0.047366) 51 Ru ( 0.000000, 0.000000, -0.052804) 52 Ru ( 0.000000, 0.000000, -0.031327) 53 Ru ( 0.000000, 0.000000, 0.085025) 54 Ru ( 0.000000, 0.000000, -0.188019) 55 Ru ( 0.000000, 0.000000, 0.581252) 56 Ru ( 0.000000, 0.000000, -0.098031) 57 Ru ( 0.000000, 0.000000, 0.053209) 58 Ru ( 0.000000, 0.000000, -0.053109) 59 Ru ( 0.000000, 0.000000, 0.132532) 60 Ru ( 0.000000, 0.000000, 0.084041) 61 Ru ( 0.000000, 0.000000, -0.181342) 62 Ru ( 0.000000, 0.000000, 0.581687) 63 Ru ( 0.000000, 0.000000, -0.129906) 64 Ru ( 0.000000, 0.000000, 0.053153) 65 Ru ( 0.000000, 0.000000, -0.058317) 66 Ru ( 0.000000, 0.000000, 0.133509) 67 Ru ( 0.000000, 0.000000, -0.795011) 68 O ( 0.000000, 0.000000, 0.035488) 69 O ( 0.000000, 0.000000, 0.035933) 70 O ( 0.000000, 0.000000, -0.003468) 71 Ni ( 0.000000, 0.000000, 0.041181) 72 Ni ( 0.000000, 0.000000, 0.039726) 73 Ni ( 0.000000, 0.000000, 0.099713) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +371.815471 Potential: -528.152482 External: +0.000000 XC: -383.906672 Entropy (-ST): -1.716292 Local: +24.323311 -------------------------- Free energy: -517.636664 Extrapolated: -516.778518 Dipole-layer corrected work functions: 5.654253, 7.083396 eV Spin contamination: 2.620334 electrons Fermi level: -6.36882 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50347 0.26452 -6.42311 0.21082 0 341 -6.48617 0.25459 -6.39958 0.19210 0 342 -6.43706 0.22142 -6.37780 0.17414 0 343 -6.38506 0.18017 -6.30364 0.11419 1 340 -6.47924 0.25035 -6.39927 0.19184 1 341 -6.38298 0.17844 -6.36985 0.16752 1 342 -6.37015 0.16777 -6.28922 0.10362 1 343 -6.32259 0.12881 -6.27728 0.09530 No gap Forces in eV/Ang: 0 O -0.00014 0.00524 -0.38687 1 O 0.00023 0.01557 0.42151 2 O -0.47000 -0.00007 -0.67132 3 O 0.47007 -0.00003 -0.67124 4 O -0.00106 0.14129 0.01315 5 O -0.00133 0.03657 0.65030 6 O -0.03593 -0.00100 -0.03693 7 O 0.03561 -0.00152 -0.03864 8 O -0.00404 0.17301 -0.03771 9 O -0.00101 0.03014 0.01334 10 O -0.01960 -0.00145 0.09125 11 O 0.01720 -0.00131 0.08809 12 O 0.01966 0.15498 -0.38625 13 O 0.01136 -0.00255 -0.11561 14 O -0.00018 -0.00724 -0.38681 15 O 0.00041 -0.01439 0.42076 16 O -0.47366 0.00173 -0.67247 17 O 0.47371 0.00176 -0.67232 18 O -0.00117 -0.14135 0.01658 19 O -0.00155 -0.05141 0.65145 20 O -0.04027 0.01853 -0.06250 21 O 0.03977 0.01830 -0.06493 22 O -0.00295 -0.15580 -0.04154 23 O 0.00523 -0.02917 0.01290 24 O -0.00515 0.01465 0.07175 25 O 0.01079 0.01647 0.07645 26 O 0.01793 -0.16145 -0.37554 27 O -0.20285 -0.14700 0.08089 28 O 0.25750 -0.13977 0.09260 29 O 0.00005 -0.00075 -0.39442 30 O 0.00066 -0.00029 0.39107 31 O -0.47382 -0.00170 -0.67248 32 O 0.47381 -0.00176 -0.67239 33 O -0.00381 -0.00234 0.00299 34 O -0.00284 -0.00383 0.46369 35 O -0.03923 -0.02045 -0.06428 36 O 0.03906 -0.01960 -0.06607 37 O 0.00236 0.00231 0.05761 38 O 0.00670 -0.00486 0.26930 39 O -0.00357 -0.01841 0.06586 40 O 0.00937 -0.02032 0.06901 41 O 0.00077 0.00208 0.03710 42 O -0.19610 0.13090 0.07654 43 O 0.22723 0.13044 0.09292 44 O 0.00011 0.00318 1.49531 45 O 0.00008 -0.00299 1.49521 46 O -0.00000 0.00043 1.48365 47 Ru -0.00001 -0.00025 1.65861 48 Ru -0.00040 0.00031 -2.44145 49 Ru -0.00086 -0.07137 0.35822 50 Ru 0.00070 0.00018 -0.22673 51 Ru 0.00032 -0.16347 -0.40918 52 Ru -0.00077 -0.00210 -0.11535 53 Ru 0.00143 -0.24098 0.09135 54 Ru 0.00004 0.00021 1.65835 55 Ru -0.00038 0.01403 -2.42388 56 Ru -0.00134 0.06453 0.35760 57 Ru 0.00089 -0.04987 -0.26052 58 Ru 0.00060 0.16583 -0.40196 59 Ru 0.00015 0.05066 -0.46177 60 Ru -0.00037 0.25467 0.08587 61 Ru 0.00002 -0.00004 1.65983 62 Ru -0.00025 -0.01449 -2.42450 63 Ru -0.00242 0.00032 0.58006 64 Ru 0.00059 0.05379 -0.25968 65 Ru 0.00115 -0.00405 0.19571 66 Ru -0.00014 -0.04667 -0.46304 67 Ru 0.00841 0.00738 -0.95165 68 O -0.00620 -0.18496 0.28509 69 O -0.00106 0.17911 0.28934 70 O -0.02543 -0.01219 -0.10914 71 Ni 0.00324 -0.58131 0.12435 72 Ni 0.00233 0.59052 0.12773 73 Ni 0.00058 -0.00027 0.45234 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ru Ni OO O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197102 -0.007088 20.168782 ( 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 -0.002007 0.000150 23.361986 ( 0.0000, 0.0000, 0.0000) 9 O 3.196284 -0.000992 22.703863 ( 0.0000, 0.0000, 0.0000) 10 O 1.252630 1.550977 21.420252 ( 0.0000, 0.0000, 0.0000) 11 O 5.140950 1.551121 21.419896 ( 0.0000, 0.0000, 0.0000) 12 O -0.005789 -0.010505 25.770734 ( 0.0000, 0.0000, 0.0000) 13 O 4.416743 1.553682 24.620920 ( 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 3.196722 3.112910 20.168650 ( 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 -0.001483 3.102808 23.361418 ( 0.0000, 0.0000, 0.0000) 23 O 3.195273 3.107134 22.701096 ( 0.0000, 0.0000, 0.0000) 24 O 1.242135 4.655019 21.417219 ( 0.0000, 0.0000, 0.0000) 25 O 5.150552 4.654358 21.417060 ( 0.0000, 0.0000, 0.0000) 26 O -0.006050 3.116989 25.769838 ( 0.0000, 0.0000, 0.0000) 27 O 4.425598 4.664449 24.647825 ( 0.0000, 0.0000, 0.0000) 28 O 1.962785 4.664842 24.645345 ( 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 3.196256 6.216712 20.175215 ( 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 -0.003102 6.215397 23.341817 ( 0.0000, 0.0000, 0.0000) 38 O 3.196343 6.216556 22.650365 ( 0.0000, 0.0000, 0.0000) 39 O 1.242393 7.776871 21.417814 ( 0.0000, 0.0000, 0.0000) 40 O 5.150801 7.777368 21.417489 ( 0.0000, 0.0000, 0.0000) 41 O -0.002739 6.215302 25.730038 ( 0.0000, 0.0000, 0.0000) 42 O 4.425804 7.764846 24.651350 ( 0.0000, 0.0000, 0.0000) 43 O 1.964107 7.765981 24.650635 ( 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 -0.001028 0.005280 21.476189 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196706 1.552459 21.454781 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194178 0.000386 24.899225 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001173 3.099345 21.475415 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196141 4.625247 21.447444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193945 3.103632 24.897591 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001442 6.215964 21.438833 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196614 7.807287 21.448290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194344 6.215043 24.498315 ( 0.0000, 0.0000, 0.0000) 68 O 3.188679 3.153513 26.574509 ( 0.0000, 0.0000, 0.0000) 69 O 3.198625 -0.039801 26.576589 ( 0.0000, 0.0000, 0.0000) 70 O 1.971034 1.551146 24.623602 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003504 7.797218 24.595854 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003727 4.633071 24.594452 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003521 1.552491 24.592797 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:09:16 -2.03 +inf -516.987810 3 1 +0.8649 iter: 2 14:10:18 -2.19 -2.51 -534.635481 4 1 +0.5636 iter: 3 14:11:20 -2.30 -1.47 -517.142857 4 1 +0.4088 iter: 4 14:12:23 -3.02 -2.33 -516.902996 4 1 +0.9235 iter: 5 14:13:25 -3.66 -2.63 -516.852042 4 1 +1.0915 iter: 6 14:14:27 -4.00 -2.92 -516.846324 3 1 +1.1515 iter: 7 14:15:29 -4.28 -2.98 -516.842885 2 1 +1.1700 iter: 8 14:16:31 -4.50 -2.98 -516.838374 3 1 +1.0756 iter: 9 14:17:33 -4.94 -3.19 -516.832276 3 1 +1.1022 iter: 10 14:18:35 -5.01 -3.43 -516.831653 3 1 +1.1049 iter: 11 14:19:38 -5.08 -3.54 -516.832333 3 1 +1.1090 iter: 12 14:20:39 -5.34 -3.56 -516.830309 3 1 +1.0991 iter: 13 14:21:42 -5.53 -3.64 -516.831118 3 1 +1.0960 iter: 14 14:22:44 -5.48 -3.73 -516.835765 2 1 +1.1566 iter: 15 14:23:45 -5.24 -3.17 -516.831363 2 1 +1.1155 iter: 16 14:24:45 -5.40 -4.00 -516.830745 2 1 +1.1064 iter: 17 14:25:45 -5.80 -4.07 -516.830758 2 1 +1.1065 iter: 18 14:26:45 -6.27 -4.16 -516.830647 2 1 +1.1006 iter: 19 14:27:45 -6.61 -3.97 -516.830605 2 1 +1.0971 iter: 20 14:28:45 -6.54 -3.93 -516.830105 2 1 +1.1027 iter: 21 14:29:45 -6.74 -4.06 -516.830862 2 1 +1.0967 iter: 22 14:30:44 -6.83 -3.90 -516.830928 2 1 +1.0939 iter: 23 14:31:45 -6.44 -3.85 -516.830790 2 1 +1.1025 iter: 24 14:32:44 -6.66 -4.16 -516.830718 2 1 +1.1052 iter: 25 14:33:44 -6.75 -4.18 -516.830706 2 1 +1.1101 iter: 26 14:34:44 -6.57 -4.50 -516.830719 2 1 +1.1109 iter: 27 14:35:44 -6.53 -4.47 -516.830483 2 1 +1.1149 iter: 28 14:36:44 -7.05 -4.68 -516.830564 2 1 +1.1150 iter: 29 14:37:45 -7.25 -4.82 -516.830545 2 1 +1.1140 iter: 30 14:38:45 -7.53 -4.91 -516.830550 2 1 +1.1144 Converged after 30 iterations. Dipole moment: (-56.869461, -43.811577, -0.473158) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.111036) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003468) 1 O ( 0.000000, 0.000000, 0.022157) 2 O ( 0.000000, 0.000000, -0.012266) 3 O ( 0.000000, 0.000000, -0.012262) 4 O ( 0.000000, 0.000000, -0.000049) 5 O ( 0.000000, 0.000000, 0.003236) 6 O ( 0.000000, 0.000000, -0.002303) 7 O ( 0.000000, 0.000000, -0.002314) 8 O ( 0.000000, 0.000000, -0.001380) 9 O ( 0.000000, 0.000000, -0.004676) 10 O ( 0.000000, 0.000000, -0.001288) 11 O ( 0.000000, 0.000000, -0.001284) 12 O ( 0.000000, 0.000000, 0.054454) 13 O ( 0.000000, 0.000000, -0.002955) 14 O ( 0.000000, 0.000000, -0.003471) 15 O ( 0.000000, 0.000000, 0.022193) 16 O ( 0.000000, 0.000000, -0.012016) 17 O ( 0.000000, 0.000000, -0.012011) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.003201) 20 O ( 0.000000, 0.000000, -0.002095) 21 O ( 0.000000, 0.000000, -0.002099) 22 O ( 0.000000, 0.000000, -0.001610) 23 O ( 0.000000, 0.000000, -0.004697) 24 O ( 0.000000, 0.000000, -0.000098) 25 O ( 0.000000, 0.000000, -0.000125) 26 O ( 0.000000, 0.000000, 0.051527) 27 O ( 0.000000, 0.000000, -0.037068) 28 O ( 0.000000, 0.000000, -0.037519) 29 O ( 0.000000, 0.000000, -0.002123) 30 O ( 0.000000, 0.000000, 0.022606) 31 O ( 0.000000, 0.000000, -0.012026) 32 O ( 0.000000, 0.000000, -0.012025) 33 O ( 0.000000, 0.000000, -0.000527) 34 O ( 0.000000, 0.000000, 0.001977) 35 O ( 0.000000, 0.000000, -0.002095) 36 O ( 0.000000, 0.000000, -0.002106) 37 O ( 0.000000, 0.000000, -0.013115) 38 O ( 0.000000, 0.000000, -0.011258) 39 O ( 0.000000, 0.000000, -0.000100) 40 O ( 0.000000, 0.000000, -0.000112) 41 O ( 0.000000, 0.000000, -0.114718) 42 O ( 0.000000, 0.000000, -0.037288) 43 O ( 0.000000, 0.000000, -0.036755) 44 O ( 0.000000, 0.000000, 0.141094) 45 O ( 0.000000, 0.000000, 0.141006) 46 O ( 0.000000, 0.000000, 0.140399) 47 Ru ( 0.000000, 0.000000, -0.187850) 48 Ru ( 0.000000, 0.000000, 0.572422) 49 Ru ( 0.000000, 0.000000, -0.097907) 50 Ru ( 0.000000, 0.000000, 0.046139) 51 Ru ( 0.000000, 0.000000, -0.047282) 52 Ru ( 0.000000, 0.000000, -0.033146) 53 Ru ( 0.000000, 0.000000, 0.072599) 54 Ru ( 0.000000, 0.000000, -0.187650) 55 Ru ( 0.000000, 0.000000, 0.580963) 56 Ru ( 0.000000, 0.000000, -0.097531) 57 Ru ( 0.000000, 0.000000, 0.052989) 58 Ru ( 0.000000, 0.000000, -0.047606) 59 Ru ( 0.000000, 0.000000, 0.118531) 60 Ru ( 0.000000, 0.000000, 0.071746) 61 Ru ( 0.000000, 0.000000, -0.181387) 62 Ru ( 0.000000, 0.000000, 0.581333) 63 Ru ( 0.000000, 0.000000, -0.129428) 64 Ru ( 0.000000, 0.000000, 0.052949) 65 Ru ( 0.000000, 0.000000, -0.062825) 66 Ru ( 0.000000, 0.000000, 0.119285) 67 Ru ( 0.000000, 0.000000, -0.663549) 68 O ( 0.000000, 0.000000, 0.029434) 69 O ( 0.000000, 0.000000, 0.029892) 70 O ( 0.000000, 0.000000, -0.002872) 71 Ni ( 0.000000, 0.000000, 0.038926) 72 Ni ( 0.000000, 0.000000, 0.037774) 73 Ni ( 0.000000, 0.000000, 0.091847) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +373.466013 Potential: -529.571156 External: +0.000000 XC: -384.179763 Entropy (-ST): -1.714084 Local: +24.311399 -------------------------- Free energy: -517.687591 Extrapolated: -516.830550 Dipole-layer corrected work functions: 5.654888, 7.090408 eV Spin contamination: 2.444475 electrons Fermi level: -6.37265 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50282 0.26204 -6.42747 0.21124 0 341 -6.50083 0.26092 -6.40118 0.19028 0 342 -6.43890 0.21994 -6.37708 0.17036 0 343 -6.38658 0.17826 -6.30516 0.11247 1 340 -6.48014 0.24851 -6.39878 0.18832 1 341 -6.39409 0.18447 -6.37367 0.16752 1 342 -6.37485 0.16851 -6.29430 0.10452 1 343 -6.33322 0.13423 -6.28129 0.09542 No gap Forces in eV/Ang: 0 O -0.00014 0.00474 -0.38587 1 O 0.00025 0.01616 0.42184 2 O -0.47048 -0.00007 -0.67116 3 O 0.47055 -0.00003 -0.67107 4 O -0.00120 0.15441 -0.02329 5 O -0.00135 0.03183 0.64472 6 O -0.03563 -0.00102 -0.03652 7 O 0.03528 -0.00154 -0.03829 8 O -0.00218 0.13166 -0.05817 9 O -0.00036 0.02821 -0.00397 10 O -0.03516 -0.00169 0.06642 11 O 0.03297 -0.00182 0.06409 12 O 0.00524 0.18047 -0.31766 13 O -0.01230 -0.00168 -0.08881 14 O -0.00019 -0.00681 -0.38580 15 O 0.00042 -0.01504 0.42107 16 O -0.47415 0.00174 -0.67256 17 O 0.47421 0.00177 -0.67240 18 O -0.00144 -0.15413 -0.01859 19 O -0.00161 -0.04668 0.64626 20 O -0.04022 0.01891 -0.06049 21 O 0.03971 0.01861 -0.06306 22 O -0.00140 -0.11677 -0.06061 23 O 0.00517 -0.03129 -0.01005 24 O 0.00129 0.01148 0.04843 25 O 0.00497 0.01367 0.05164 26 O 0.00375 -0.18995 -0.31318 27 O -0.21469 -0.06598 0.03842 28 O 0.23768 -0.06188 0.03078 29 O 0.00003 -0.00077 -0.39486 30 O 0.00071 -0.00027 0.38478 31 O -0.47429 -0.00171 -0.67257 32 O 0.47429 -0.00177 -0.67247 33 O -0.00364 -0.00232 -0.03086 34 O -0.00289 -0.00419 0.47534 35 O -0.03929 -0.02078 -0.06213 36 O 0.03908 -0.01986 -0.06408 37 O 0.00687 -0.00077 0.07532 38 O 0.00551 -0.00435 -0.18065 39 O 0.00170 -0.01592 0.04333 40 O 0.00362 -0.01780 0.04493 41 O -0.00019 0.00043 0.05129 42 O -0.22138 0.05584 0.04437 43 O 0.21916 0.05387 0.04392 44 O 0.00011 0.00348 1.49335 45 O 0.00008 -0.00329 1.49323 46 O -0.00001 0.00042 1.47980 47 Ru -0.00002 -0.00057 1.65857 48 Ru -0.00041 0.00032 -2.44372 49 Ru -0.00089 -0.06702 0.33877 50 Ru 0.00073 0.00037 -0.23507 51 Ru 0.00062 -0.13195 -0.35524 52 Ru -0.00048 -0.00222 -0.06581 53 Ru 0.00316 -0.21056 0.11803 54 Ru 0.00004 0.00053 1.65830 55 Ru -0.00039 0.01558 -2.42262 56 Ru -0.00139 0.06037 0.33775 57 Ru 0.00097 -0.04377 -0.26263 58 Ru 0.00092 0.13378 -0.34883 59 Ru 0.00131 0.03855 -0.40716 60 Ru 0.00268 0.21942 0.11055 61 Ru 0.00002 -0.00004 1.66130 62 Ru -0.00027 -0.01603 -2.42318 63 Ru -0.00264 0.00026 0.56114 64 Ru 0.00065 0.04760 -0.26191 65 Ru 0.00182 -0.00377 0.19089 66 Ru 0.00033 -0.03537 -0.40778 67 Ru 0.00872 0.00072 -0.32059 68 O -0.00050 -0.21097 0.25235 69 O -0.00193 0.19342 0.24045 70 O -0.00568 -0.01248 -0.08637 71 Ni 0.00535 -0.52526 0.06683 72 Ni 0.00606 0.53202 0.07099 73 Ni 0.00077 0.00002 0.47200 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ru Ni O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197051 -0.004116 20.168122 ( 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 -0.002069 0.001254 23.360388 ( 0.0000, 0.0000, 0.0000) 9 O 3.196264 -0.000909 22.701594 ( 0.0000, 0.0000, 0.0000) 10 O 1.252407 1.550943 21.421793 ( 0.0000, 0.0000, 0.0000) 11 O 5.141102 1.551071 21.421361 ( 0.0000, 0.0000, 0.0000) 12 O -0.005684 -0.014073 25.760207 ( 0.0000, 0.0000, 0.0000) 13 O 4.416961 1.553684 24.615454 ( 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 3.196671 3.109994 20.167954 ( 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 -0.001481 3.102135 23.359920 ( 0.0000, 0.0000, 0.0000) 23 O 3.195476 3.107039 22.698812 ( 0.0000, 0.0000, 0.0000) 24 O 1.241833 4.655725 21.418870 ( 0.0000, 0.0000, 0.0000) 25 O 5.151027 4.655135 21.418828 ( 0.0000, 0.0000, 0.0000) 26 O -0.006014 3.120251 25.759508 ( 0.0000, 0.0000, 0.0000) 27 O 4.421139 4.661479 24.655348 ( 0.0000, 0.0000, 0.0000) 28 O 1.968314 4.662177 24.652859 ( 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 3.196101 6.216666 20.174001 ( 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 -0.002886 6.215376 23.347845 ( 0.0000, 0.0000, 0.0000) 38 O 3.196590 6.216494 22.640245 ( 0.0000, 0.0000, 0.0000) 39 O 1.242097 7.776011 21.419257 ( 0.0000, 0.0000, 0.0000) 40 O 5.151241 7.776448 21.419009 ( 0.0000, 0.0000, 0.0000) 41 O -0.002652 6.215377 25.733791 ( 0.0000, 0.0000, 0.0000) 42 O 4.421308 7.767503 24.658758 ( 0.0000, 0.0000, 0.0000) 43 O 1.968980 7.768430 24.658335 ( 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 -0.001026 0.003399 21.471948 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196673 1.552487 21.453511 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194351 -0.000259 24.907368 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001169 3.101238 21.471350 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196178 4.622944 21.438511 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194099 3.104638 24.905561 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001405 6.215890 21.442576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196627 7.809600 21.439312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194773 6.215159 24.458317 ( 0.0000, 0.0000, 0.0000) 68 O 3.188508 3.147503 26.583326 ( 0.0000, 0.0000, 0.0000) 69 O 3.198531 -0.034157 26.585166 ( 0.0000, 0.0000, 0.0000) 70 O 1.970357 1.550789 24.618393 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003313 7.791489 24.598493 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003538 4.639093 24.597220 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003453 1.552496 24.589724 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:41:01 -1.90 +inf -517.376372 2 1 +0.6777 iter: 2 14:42:01 -1.69 -2.23 -577.657527 37 1 -0.1045 iter: 3 14:43:01 -1.81 -1.29 -517.557107 35 1 +0.2267 iter: 4 14:44:01 -2.69 -2.16 -517.152485 3 1 +0.9596 iter: 5 14:45:01 -3.26 -2.34 -517.010655 4 1 +1.2533 iter: 6 14:46:00 -3.59 -2.50 -516.916385 3 1 +1.2765 iter: 7 14:47:00 -3.74 -2.74 -516.873412 3 1 +1.2135 iter: 8 14:48:00 -4.35 -3.15 -516.875398 3 1 +1.2212 iter: 9 14:49:00 -4.34 -3.14 -516.899054 2 1 +1.0682 iter: 10 14:50:00 -4.54 -2.84 -516.872431 3 1 +1.1246 iter: 11 14:51:00 -4.82 -3.43 -516.871089 3 1 +1.1864 iter: 12 14:51:59 -5.18 -3.32 -516.874233 3 1 +1.2064 iter: 13 14:52:59 -5.27 -3.26 -516.870667 3 1 +1.1824 iter: 14 14:53:59 -5.44 -3.67 -516.869971 2 1 +1.1912 iter: 15 14:54:58 -5.48 -3.56 -516.870134 3 1 +1.1775 iter: 16 14:55:58 -5.96 -3.92 -516.869997 2 1 +1.1717 iter: 17 14:56:58 -6.12 -3.90 -516.870142 2 1 +1.1734 iter: 18 14:57:57 -6.17 -3.92 -516.870203 2 1 +1.1666 iter: 19 14:58:57 -6.24 -3.74 -516.869824 2 1 +1.1840 iter: 20 14:59:57 -6.73 -3.83 -516.870110 2 1 +1.1844 iter: 21 15:00:57 -6.55 -4.02 -516.869760 2 1 +1.1841 iter: 22 15:01:57 -6.40 -4.20 -516.869952 2 1 +1.1871 iter: 23 15:02:57 -6.49 -4.30 -516.870052 2 1 +1.1855 iter: 24 15:03:57 -6.72 -4.36 -516.870123 2 1 +1.1861 iter: 25 15:04:57 -6.70 -4.36 -516.870019 2 1 +1.1932 iter: 26 15:05:57 -6.88 -4.45 -516.869897 2 1 +1.1879 iter: 27 15:06:57 -6.92 -4.27 -516.869922 2 1 +1.1921 iter: 28 15:07:57 -7.12 -4.69 -516.869964 2 1 +1.1922 iter: 29 15:08:57 -7.14 -4.68 -516.869866 2 1 +1.1947 iter: 30 15:09:57 -7.20 -4.96 -516.869862 2 1 +1.1955 iter: 31 15:10:57 -7.41 -5.01 -516.869839 2 1 +1.1959 Converged after 31 iterations. Dipole moment: (-56.904791, -44.207484, -0.474397) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.192820) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003320) 1 O ( 0.000000, 0.000000, 0.022230) 2 O ( 0.000000, 0.000000, -0.012114) 3 O ( 0.000000, 0.000000, -0.012110) 4 O ( 0.000000, 0.000000, -0.000621) 5 O ( 0.000000, 0.000000, 0.003018) 6 O ( 0.000000, 0.000000, -0.002193) 7 O ( 0.000000, 0.000000, -0.002205) 8 O ( 0.000000, 0.000000, -0.000541) 9 O ( 0.000000, 0.000000, -0.003894) 10 O ( 0.000000, 0.000000, -0.001143) 11 O ( 0.000000, 0.000000, -0.001139) 12 O ( 0.000000, 0.000000, 0.051271) 13 O ( 0.000000, 0.000000, -0.002466) 14 O ( 0.000000, 0.000000, -0.003321) 15 O ( 0.000000, 0.000000, 0.022264) 16 O ( 0.000000, 0.000000, -0.011895) 17 O ( 0.000000, 0.000000, -0.011889) 18 O ( 0.000000, 0.000000, -0.000573) 19 O ( 0.000000, 0.000000, 0.002989) 20 O ( 0.000000, 0.000000, -0.002077) 21 O ( 0.000000, 0.000000, -0.002082) 22 O ( 0.000000, 0.000000, -0.000733) 23 O ( 0.000000, 0.000000, -0.003925) 24 O ( 0.000000, 0.000000, -0.000225) 25 O ( 0.000000, 0.000000, -0.000253) 26 O ( 0.000000, 0.000000, 0.048912) 27 O ( 0.000000, 0.000000, -0.027791) 28 O ( 0.000000, 0.000000, -0.028163) 29 O ( 0.000000, 0.000000, -0.002050) 30 O ( 0.000000, 0.000000, 0.022731) 31 O ( 0.000000, 0.000000, -0.011904) 32 O ( 0.000000, 0.000000, -0.011902) 33 O ( 0.000000, 0.000000, -0.001090) 34 O ( 0.000000, 0.000000, 0.001835) 35 O ( 0.000000, 0.000000, -0.002076) 36 O ( 0.000000, 0.000000, -0.002088) 37 O ( 0.000000, 0.000000, -0.013150) 38 O ( 0.000000, 0.000000, -0.012684) 39 O ( 0.000000, 0.000000, -0.000224) 40 O ( 0.000000, 0.000000, -0.000235) 41 O ( 0.000000, 0.000000, -0.125747) 42 O ( 0.000000, 0.000000, -0.028020) 43 O ( 0.000000, 0.000000, -0.027661) 44 O ( 0.000000, 0.000000, 0.140174) 45 O ( 0.000000, 0.000000, 0.140089) 46 O ( 0.000000, 0.000000, 0.139449) 47 Ru ( 0.000000, 0.000000, -0.185560) 48 Ru ( 0.000000, 0.000000, 0.568263) 49 Ru ( 0.000000, 0.000000, -0.094703) 50 Ru ( 0.000000, 0.000000, 0.044314) 51 Ru ( 0.000000, 0.000000, -0.040940) 52 Ru ( 0.000000, 0.000000, -0.034341) 53 Ru ( 0.000000, 0.000000, 0.058666) 54 Ru ( 0.000000, 0.000000, -0.185375) 55 Ru ( 0.000000, 0.000000, 0.577349) 56 Ru ( 0.000000, 0.000000, -0.094358) 57 Ru ( 0.000000, 0.000000, 0.052154) 58 Ru ( 0.000000, 0.000000, -0.041224) 59 Ru ( 0.000000, 0.000000, 0.100780) 60 Ru ( 0.000000, 0.000000, 0.058157) 61 Ru ( 0.000000, 0.000000, -0.180121) 62 Ru ( 0.000000, 0.000000, 0.577701) 63 Ru ( 0.000000, 0.000000, -0.126151) 64 Ru ( 0.000000, 0.000000, 0.052139) 65 Ru ( 0.000000, 0.000000, -0.064819) 66 Ru ( 0.000000, 0.000000, 0.101316) 67 Ru ( 0.000000, 0.000000, -0.521272) 68 O ( 0.000000, 0.000000, 0.023826) 69 O ( 0.000000, 0.000000, 0.024137) 70 O ( 0.000000, 0.000000, -0.002390) 71 Ni ( 0.000000, 0.000000, 0.033559) 72 Ni ( 0.000000, 0.000000, 0.032773) 73 Ni ( 0.000000, 0.000000, 0.080399) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.332933 Potential: -531.182918 External: +0.000000 XC: -384.454706 Entropy (-ST): -1.713726 Local: +24.291715 -------------------------- Free energy: -517.726701 Extrapolated: -516.869839 Dipole-layer corrected work functions: 5.654767, 7.094047 eV Spin contamination: 2.227002 electrons Fermi level: -6.37441 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.51756 0.26905 -6.42932 0.21131 0 341 -6.49588 0.25705 -6.40154 0.18914 0 342 -6.43918 0.21883 -6.37258 0.16514 0 343 -6.38595 0.17627 -6.30518 0.11118 1 340 -6.47793 0.24598 -6.39532 0.18403 1 341 -6.40658 0.19325 -6.37542 0.16751 1 342 -6.37777 0.16947 -6.29694 0.10516 1 343 -6.34160 0.13957 -6.28424 0.09624 No gap Forces in eV/Ang: 0 O -0.00015 0.00329 -0.38281 1 O 0.00027 0.01591 0.42016 2 O -0.46971 -0.00007 -0.67056 3 O 0.46977 -0.00003 -0.67047 4 O -0.00135 0.15872 -0.07374 5 O -0.00136 0.02325 0.63319 6 O -0.03332 -0.00103 -0.03751 7 O 0.03292 -0.00155 -0.03937 8 O 0.00077 0.05858 -0.07613 9 O 0.00060 0.01588 -0.04001 10 O -0.04773 -0.00181 0.02449 11 O 0.04613 -0.00227 0.02393 12 O 0.01733 0.19733 -0.20560 13 O -0.02463 -0.00168 -0.05738 14 O -0.00020 -0.00545 -0.38272 15 O 0.00044 -0.01483 0.41933 16 O -0.47345 0.00151 -0.67214 17 O 0.47352 0.00155 -0.67196 18 O -0.00118 -0.15499 -0.06601 19 O -0.00167 -0.03816 0.63534 20 O -0.04003 0.01806 -0.05599 21 O 0.03948 0.01767 -0.05878 22 O 0.00082 -0.04861 -0.07755 23 O 0.00587 -0.02309 -0.05033 24 O 0.00983 0.00547 0.01020 25 O -0.00480 0.00780 0.01044 26 O 0.01970 -0.20910 -0.20471 27 O -0.22334 0.04207 0.01852 28 O 0.19433 0.04013 -0.00188 29 O 0.00001 -0.00079 -0.39351 30 O 0.00079 -0.00029 0.37624 31 O -0.47359 -0.00147 -0.67215 32 O 0.47359 -0.00154 -0.67204 33 O -0.00309 -0.00194 -0.09788 34 O -0.00290 -0.00468 0.49909 35 O -0.03919 -0.01990 -0.05747 36 O 0.03893 -0.01889 -0.05965 37 O 0.01677 0.00211 0.09862 38 O -0.00063 -0.00255 -0.63066 39 O 0.00893 -0.01081 0.00653 40 O -0.00567 -0.01290 0.00583 41 O 0.00101 -0.00212 0.07451 42 O -0.23355 -0.03210 0.01522 43 O 0.20831 -0.03362 0.00899 44 O 0.00012 0.00360 1.49444 45 O 0.00009 -0.00341 1.49431 46 O -0.00002 0.00042 1.47949 47 Ru -0.00002 -0.00088 1.65774 48 Ru -0.00042 0.00034 -2.44185 49 Ru -0.00093 -0.05517 0.31114 50 Ru 0.00077 0.00068 -0.24834 51 Ru 0.00087 -0.06975 -0.23186 52 Ru -0.00030 -0.00272 0.00766 53 Ru -0.00091 -0.13735 0.14130 54 Ru 0.00004 0.00083 1.65747 55 Ru -0.00041 0.01667 -2.41801 56 Ru -0.00149 0.04867 0.30991 57 Ru 0.00107 -0.03106 -0.26539 58 Ru 0.00126 0.07025 -0.22657 59 Ru 0.00248 0.00963 -0.30210 60 Ru 0.00110 0.13970 0.14694 61 Ru 0.00001 -0.00004 1.66221 62 Ru -0.00030 -0.01712 -2.41857 63 Ru -0.00297 0.00020 0.52826 64 Ru 0.00074 0.03470 -0.26486 65 Ru 0.00281 -0.00336 0.16885 66 Ru 0.00091 -0.00732 -0.30216 67 Ru 0.00808 -0.00051 0.41254 68 O 0.01308 -0.20801 0.16668 69 O -0.00430 0.18866 0.17891 70 O 0.01751 -0.00940 -0.06905 71 Ni 0.00479 -0.37331 -0.00786 72 Ni 0.00761 0.37762 -0.00393 73 Ni -0.00029 -0.00010 0.39569 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.196988 0.000475 20.166304 ( 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 -0.002087 0.002580 23.358142 ( 0.0000, 0.0000, 0.0000) 9 O 3.196269 -0.000726 22.699071 ( 0.0000, 0.0000, 0.0000) 10 O 1.251533 1.550889 21.423192 ( 0.0000, 0.0000, 0.0000) 11 O 5.141890 1.550995 21.422706 ( 0.0000, 0.0000, 0.0000) 12 O -0.005281 -0.014169 25.749399 ( 0.0000, 0.0000, 0.0000) 13 O 4.416761 1.553655 24.610415 ( 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 3.196616 3.105539 20.166226 ( 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 -0.001451 3.101272 23.357769 ( 0.0000, 0.0000, 0.0000) 23 O 3.195730 3.106716 22.696120 ( 0.0000, 0.0000, 0.0000) 24 O 1.241749 4.656315 21.420143 ( 0.0000, 0.0000, 0.0000) 25 O 5.151307 4.655814 21.420177 ( 0.0000, 0.0000, 0.0000) 26 O -0.005594 3.119916 25.748854 ( 0.0000, 0.0000, 0.0000) 27 O 4.414553 4.660051 24.661646 ( 0.0000, 0.0000, 0.0000) 28 O 1.974927 4.660884 24.658779 ( 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 3.195936 6.216604 20.171140 ( 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 -0.002398 6.215430 23.354310 ( 0.0000, 0.0000, 0.0000) 38 O 3.196733 6.216421 22.620853 ( 0.0000, 0.0000, 0.0000) 39 O 1.241997 7.775217 21.420322 ( 0.0000, 0.0000, 0.0000) 40 O 5.151484 7.775575 21.420111 ( 0.0000, 0.0000, 0.0000) 41 O -0.002553 6.215397 25.737909 ( 0.0000, 0.0000, 0.0000) 42 O 4.414484 7.768954 24.664889 ( 0.0000, 0.0000, 0.0000) 43 O 1.975497 7.769739 24.664570 ( 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 -0.001012 0.001233 21.465908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196642 1.552471 21.452896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194433 -0.002276 24.915836 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001146 3.103412 21.465522 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196248 4.621053 21.427584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194218 3.106942 24.914082 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001331 6.215785 21.447805 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196653 7.811529 21.428353 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195212 6.215225 24.436461 ( 0.0000, 0.0000, 0.0000) 68 O 3.188662 3.139918 26.592335 ( 0.0000, 0.0000, 0.0000) 69 O 3.198376 -0.027146 26.594362 ( 0.0000, 0.0000, 0.0000) 70 O 1.970135 1.550381 24.613273 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003094 7.782678 24.600237 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003268 4.648206 24.599125 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003422 1.552492 24.592090 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:13:12 -2.05 +inf -516.929482 3 1 +1.1677 iter: 2 15:14:13 -2.63 -2.77 -519.634949 3 1 +1.4779 iter: 3 15:15:14 -2.95 -1.85 -516.922551 3 1 +1.1840 iter: 4 15:16:14 -3.77 -2.84 -516.909643 3 1 +1.2080 iter: 5 15:17:15 -4.34 -3.28 -516.910913 3 1 +1.2694 iter: 6 15:18:15 -4.86 -3.09 -516.913407 3 1 +1.2955 iter: 7 15:19:15 -5.04 -3.05 -516.904950 3 1 +1.2685 iter: 8 15:20:15 -5.06 -3.28 -516.908081 3 1 +1.2165 iter: 9 15:21:15 -5.29 -3.27 -516.906797 2 1 +1.2055 iter: 10 15:22:15 -5.34 -3.28 -516.904803 3 1 +1.2259 iter: 11 15:23:15 -5.27 -3.54 -516.905850 3 1 +1.2585 iter: 12 15:24:15 -5.48 -3.39 -516.905321 3 1 +1.2253 iter: 13 15:25:15 -5.47 -3.42 -516.905099 3 1 +1.2531 iter: 14 15:26:15 -5.17 -3.47 -516.905379 2 1 +1.2247 iter: 15 15:27:15 -5.47 -3.53 -516.903924 3 1 +1.2223 iter: 16 15:28:15 -5.77 -3.70 -516.904226 2 1 +1.2282 iter: 17 15:29:15 -6.07 -3.82 -516.903828 2 1 +1.2393 iter: 18 15:30:15 -6.34 -4.09 -516.904086 3 1 +1.2442 iter: 19 15:31:15 -6.58 -4.03 -516.904255 2 1 +1.2334 iter: 20 15:32:15 -6.47 -3.79 -516.903797 2 1 +1.2431 iter: 21 15:33:15 -6.56 -4.31 -516.904120 2 1 +1.2504 iter: 22 15:34:15 -6.83 -4.31 -516.903982 2 1 +1.2538 iter: 23 15:35:15 -6.86 -4.22 -516.904020 2 1 +1.2507 iter: 24 15:36:15 -6.85 -4.42 -516.903793 2 1 +1.2498 iter: 25 15:37:15 -6.86 -4.50 -516.903909 2 1 +1.2558 iter: 26 15:38:15 -6.92 -4.28 -516.903991 2 1 +1.2554 iter: 27 15:39:15 -7.20 -4.75 -516.903859 2 1 +1.2565 iter: 28 15:40:15 -7.51 -4.94 -516.903805 2 1 +1.2575 Converged after 28 iterations. Dipole moment: (-57.004368, -45.075022, -0.472751) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.253549) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003286) 1 O ( 0.000000, 0.000000, 0.022415) 2 O ( 0.000000, 0.000000, -0.012141) 3 O ( 0.000000, 0.000000, -0.012137) 4 O ( 0.000000, 0.000000, -0.000618) 5 O ( 0.000000, 0.000000, 0.002903) 6 O ( 0.000000, 0.000000, -0.002053) 7 O ( 0.000000, 0.000000, -0.002066) 8 O ( 0.000000, 0.000000, -0.000272) 9 O ( 0.000000, 0.000000, -0.003674) 10 O ( 0.000000, 0.000000, -0.001032) 11 O ( 0.000000, 0.000000, -0.001025) 12 O ( 0.000000, 0.000000, 0.054719) 13 O ( 0.000000, 0.000000, -0.002093) 14 O ( 0.000000, 0.000000, -0.003285) 15 O ( 0.000000, 0.000000, 0.022448) 16 O ( 0.000000, 0.000000, -0.011939) 17 O ( 0.000000, 0.000000, -0.011933) 18 O ( 0.000000, 0.000000, -0.000565) 19 O ( 0.000000, 0.000000, 0.002878) 20 O ( 0.000000, 0.000000, -0.002019) 21 O ( 0.000000, 0.000000, -0.002026) 22 O ( 0.000000, 0.000000, -0.000446) 23 O ( 0.000000, 0.000000, -0.003703) 24 O ( 0.000000, 0.000000, -0.000327) 25 O ( 0.000000, 0.000000, -0.000351) 26 O ( 0.000000, 0.000000, 0.052631) 27 O ( 0.000000, 0.000000, -0.022419) 28 O ( 0.000000, 0.000000, -0.022708) 29 O ( 0.000000, 0.000000, -0.002069) 30 O ( 0.000000, 0.000000, 0.022904) 31 O ( 0.000000, 0.000000, -0.011947) 32 O ( 0.000000, 0.000000, -0.011944) 33 O ( 0.000000, 0.000000, -0.001185) 34 O ( 0.000000, 0.000000, 0.001749) 35 O ( 0.000000, 0.000000, -0.002018) 36 O ( 0.000000, 0.000000, -0.002030) 37 O ( 0.000000, 0.000000, -0.013415) 38 O ( 0.000000, 0.000000, -0.011567) 39 O ( 0.000000, 0.000000, -0.000325) 40 O ( 0.000000, 0.000000, -0.000330) 41 O ( 0.000000, 0.000000, -0.133489) 42 O ( 0.000000, 0.000000, -0.022629) 43 O ( 0.000000, 0.000000, -0.022328) 44 O ( 0.000000, 0.000000, 0.139830) 45 O ( 0.000000, 0.000000, 0.139731) 46 O ( 0.000000, 0.000000, 0.139098) 47 Ru ( 0.000000, 0.000000, -0.185700) 48 Ru ( 0.000000, 0.000000, 0.566695) 49 Ru ( 0.000000, 0.000000, -0.091286) 50 Ru ( 0.000000, 0.000000, 0.043219) 51 Ru ( 0.000000, 0.000000, -0.036772) 52 Ru ( 0.000000, 0.000000, -0.036177) 53 Ru ( 0.000000, 0.000000, 0.048940) 54 Ru ( 0.000000, 0.000000, -0.185516) 55 Ru ( 0.000000, 0.000000, 0.577124) 56 Ru ( 0.000000, 0.000000, -0.090981) 57 Ru ( 0.000000, 0.000000, 0.051728) 58 Ru ( 0.000000, 0.000000, -0.037000) 59 Ru ( 0.000000, 0.000000, 0.087757) 60 Ru ( 0.000000, 0.000000, 0.048603) 61 Ru ( 0.000000, 0.000000, -0.181382) 62 Ru ( 0.000000, 0.000000, 0.577549) 63 Ru ( 0.000000, 0.000000, -0.122671) 64 Ru ( 0.000000, 0.000000, 0.051726) 65 Ru ( 0.000000, 0.000000, -0.065108) 66 Ru ( 0.000000, 0.000000, 0.088106) 67 Ru ( 0.000000, 0.000000, -0.432365) 68 O ( 0.000000, 0.000000, 0.019903) 69 O ( 0.000000, 0.000000, 0.020142) 70 O ( 0.000000, 0.000000, -0.002033) 71 Ni ( 0.000000, 0.000000, 0.028017) 72 Ni ( 0.000000, 0.000000, 0.027398) 73 Ni ( 0.000000, 0.000000, 0.071549) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.360724 Potential: -532.086900 External: +0.000000 XC: -384.599148 Entropy (-ST): -1.714304 Local: +24.278670 -------------------------- Free energy: -517.760957 Extrapolated: -516.903805 Dipole-layer corrected work functions: 5.654879, 7.089164 eV Spin contamination: 2.093673 electrons Fermi level: -6.37202 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.52277 0.27289 -6.42479 0.20965 0 341 -6.49063 0.25535 -6.39995 0.18979 0 342 -6.43698 0.21897 -6.36555 0.16127 0 343 -6.38217 0.17512 -6.30240 0.11088 1 340 -6.47285 0.24423 -6.38949 0.18118 1 341 -6.41294 0.20030 -6.37284 0.16735 1 342 -6.37548 0.16955 -6.29435 0.10501 1 343 -6.34365 0.14318 -6.28309 0.09709 No gap Forces in eV/Ang: 0 O -0.00016 0.00102 -0.38042 1 O 0.00029 0.01433 0.41429 2 O -0.46936 -0.00009 -0.67064 3 O 0.46940 -0.00005 -0.67055 4 O -0.00051 0.13465 -0.10786 5 O -0.00131 0.01339 0.61530 6 O -0.02998 -0.00095 -0.04233 7 O 0.02953 -0.00147 -0.04426 8 O 0.00372 -0.02433 -0.07711 9 O 0.00228 -0.00550 -0.09092 10 O -0.04972 -0.00139 -0.02305 11 O 0.05007 -0.00212 -0.02107 12 O 0.02706 0.17626 -0.05828 13 O -0.02334 -0.00034 -0.00740 14 O -0.00020 -0.00332 -0.38028 15 O 0.00047 -0.01322 0.41338 16 O -0.47334 0.00097 -0.67221 17 O 0.47341 0.00101 -0.67201 18 O 0.00089 -0.12975 -0.09593 19 O -0.00168 -0.02844 0.61812 20 O -0.04030 0.01548 -0.05201 21 O 0.03972 0.01498 -0.05505 22 O 0.00286 0.02798 -0.07966 23 O 0.00753 -0.00166 -0.09698 24 O 0.01634 -0.00070 -0.03133 25 O -0.01309 0.00179 -0.03343 26 O 0.03481 -0.18626 -0.05556 27 O -0.16087 0.13019 -0.02279 28 O 0.15508 0.12006 -0.01221 29 O -0.00002 -0.00081 -0.39220 30 O 0.00089 -0.00038 0.36522 31 O -0.47348 -0.00092 -0.67223 32 O 0.47349 -0.00099 -0.67210 33 O 0.00036 -0.00039 -0.17499 34 O -0.00281 -0.00530 0.53067 35 O -0.03952 -0.01733 -0.05332 36 O 0.03919 -0.01622 -0.05577 37 O 0.01238 0.00671 0.07057 38 O -0.00025 0.00175 -0.54609 39 O 0.01468 -0.00522 -0.03350 40 O -0.01321 -0.00780 -0.03571 41 O 0.00335 -0.00582 0.11085 42 O -0.15517 -0.10164 -0.03911 43 O 0.17027 -0.10391 -0.03567 44 O 0.00012 0.00368 1.49554 45 O 0.00009 -0.00350 1.49541 46 O -0.00002 0.00042 1.47955 47 Ru -0.00001 -0.00105 1.65682 48 Ru -0.00042 0.00036 -2.44253 49 Ru -0.00099 -0.03450 0.27590 50 Ru 0.00077 0.00108 -0.26727 51 Ru 0.00069 0.00675 -0.06090 52 Ru -0.00011 -0.00283 0.07696 53 Ru -0.00683 -0.03126 0.15169 54 Ru 0.00005 0.00099 1.65655 55 Ru -0.00045 0.01755 -2.41733 56 Ru -0.00162 0.02817 0.27524 57 Ru 0.00114 -0.01258 -0.27173 58 Ru 0.00119 -0.00901 -0.05731 59 Ru 0.00246 -0.01490 -0.15750 60 Ru -0.00423 0.02609 0.14134 61 Ru 0.00002 -0.00004 1.66281 62 Ru -0.00035 -0.01800 -2.41806 63 Ru -0.00335 0.00023 0.47860 64 Ru 0.00081 0.01597 -0.27142 65 Ru 0.00356 -0.00220 0.11780 66 Ru 0.00088 0.01498 -0.15754 67 Ru -0.00249 0.00115 0.57786 68 O 0.02930 -0.20615 0.14718 69 O -0.00251 0.18065 0.14178 70 O 0.04054 -0.00024 -0.04357 71 Ni 0.00277 -0.13344 -0.07191 72 Ni 0.00594 0.13628 -0.06923 73 Ni -0.00050 -0.00015 0.19925 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.196932 0.006972 20.162643 ( 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 -0.002017 0.003274 23.355013 ( 0.0000, 0.0000, 0.0000) 9 O 3.196336 -0.000755 22.695166 ( 0.0000, 0.0000, 0.0000) 10 O 1.249832 1.550818 21.423908 ( 0.0000, 0.0000, 0.0000) 11 O 5.143523 1.550889 21.423427 ( 0.0000, 0.0000, 0.0000) 12 O -0.004365 -0.010371 25.739406 ( 0.0000, 0.0000, 0.0000) 13 O 4.416199 1.553619 24.606369 ( 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 3.196602 3.099267 20.162900 ( 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 -0.001363 3.101034 23.354677 ( 0.0000, 0.0000, 0.0000) 23 O 3.196106 3.106492 22.692007 ( 0.0000, 0.0000, 0.0000) 24 O 1.241996 4.656738 21.420511 ( 0.0000, 0.0000, 0.0000) 25 O 5.151276 4.656358 21.420561 ( 0.0000, 0.0000, 0.0000) 26 O -0.004470 3.115572 25.739080 ( 0.0000, 0.0000, 0.0000) 27 O 4.406265 4.661275 24.666026 ( 0.0000, 0.0000, 0.0000) 28 O 1.983368 4.661916 24.663289 ( 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 3.195829 6.216550 20.164840 ( 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 -0.001789 6.215662 23.360758 ( 0.0000, 0.0000, 0.0000) 38 O 3.196864 6.216413 22.596873 ( 0.0000, 0.0000, 0.0000) 39 O 1.242202 7.774502 21.420482 ( 0.0000, 0.0000, 0.0000) 40 O 5.151421 7.774741 21.420253 ( 0.0000, 0.0000, 0.0000) 41 O -0.002390 6.215286 25.743519 ( 0.0000, 0.0000, 0.0000) 42 O 4.406166 7.768370 24.668785 ( 0.0000, 0.0000, 0.0000) 43 O 1.984081 7.769054 24.668688 ( 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 -0.000987 -0.000456 21.459508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196614 1.552397 21.453825 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194313 -0.004675 24.925464 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001103 3.105052 21.459374 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196349 4.619375 21.415196 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194185 3.109455 24.923405 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001194 6.215653 21.454512 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196688 7.813241 21.415936 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195435 6.215308 24.429462 ( 0.0000, 0.0000, 0.0000) 68 O 3.189479 3.129461 26.603280 ( 0.0000, 0.0000, 0.0000) 69 O 3.198215 -0.017734 26.605187 ( 0.0000, 0.0000, 0.0000) 70 O 1.970777 1.550070 24.608254 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002865 7.772824 24.600364 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002936 4.658394 24.599438 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003422 1.552477 24.598092 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:42:30 -2.07 +inf -516.963923 3 1 +1.3690 iter: 2 15:43:31 -2.63 -2.77 -518.902476 3 1 +0.4906 iter: 3 15:44:31 -3.01 -1.95 -517.005807 3 1 +0.9224 iter: 4 15:45:30 -3.42 -2.59 -517.373328 3 1 +0.7868 iter: 5 15:46:30 -3.47 -2.26 -517.385471 2 1 +0.8955 iter: 6 15:47:30 -3.40 -2.26 -516.912052 3 1 +1.2773 iter: 7 15:48:30 -3.72 -2.59 -516.936912 2 1 +1.3295 iter: 8 15:49:30 -3.91 -2.56 -516.962084 2 1 +1.2595 iter: 9 15:50:30 -3.66 -2.49 -517.075049 3 1 +1.0916 iter: 10 15:51:30 -3.38 -2.45 -517.150641 3 1 +1.3594 iter: 11 15:52:30 -2.35 -2.34 -530.337211 4 1 -0.4204 iter: 12 15:53:29 -2.47 -1.54 -517.660523 4 1 +0.2759 iter: 13 15:54:29 -3.00 -2.15 -517.570902 3 1 +0.7560 iter: 14 15:55:29 -3.09 -2.14 -517.058900 3 1 +1.3895 iter: 15 15:56:29 -3.34 -2.35 -517.592712 3 1 +1.6181 iter: 16 15:57:29 -3.18 -2.15 -517.110375 3 1 +2.4308 iter: 17 15:58:28 -3.23 -2.38 -517.440835 3 1 +2.5423 iter: 18 15:59:28 -3.66 -2.26 -517.381303 3 1 +2.6568 iter: 19 16:00:28 -3.68 -2.31 -517.178958 2 1 +2.8982 iter: 20 16:01:28 -3.69 -2.44 -517.163083 3 1 +3.0192 iter: 21 16:02:27 -3.37 -2.47 -517.799706 3 1 +2.4063 iter: 22 16:03:27 -3.14 -2.18 -517.962692 3 1 +2.2758 iter: 23 16:04:27 -2.39 -2.15 -519.364546 4 1 +1.3604 iter: 24 16:05:27 -2.22 -1.85 -517.794063 4 1 +1.0979 iter: 25 16:06:27 -2.89 -2.22 -516.999756 4 1 +1.1776 iter: 26 16:07:27 -3.03 -2.70 -517.597841 3 1 +1.4881 iter: 27 16:08:27 -3.21 -2.18 -517.101189 3 1 +1.4778 iter: 28 16:09:27 -3.55 -2.53 -517.118156 3 1 +1.5568 iter: 29 16:10:27 -3.66 -2.48 -516.955885 3 1 +1.4881 iter: 30 16:11:27 -4.14 -2.87 -516.977492 3 1 +1.4881 iter: 31 16:12:27 -3.86 -2.72 -517.016134 3 1 +1.2894 iter: 32 16:13:27 -3.83 -2.61 -516.930040 3 1 +1.3445 iter: 33 16:14:27 -4.47 -3.25 -516.930017 3 1 +1.3627 iter: 34 16:15:27 -4.36 -3.24 -516.977152 3 1 +1.4823 iter: 35 16:16:27 -4.42 -2.75 -516.940790 3 1 +1.4537 iter: 36 16:17:27 -4.55 -3.02 -516.932236 3 1 +1.3791 iter: 37 16:18:27 -4.74 -3.27 -516.925419 3 1 +1.3777 iter: 38 16:19:27 -4.97 -3.61 -516.931833 3 1 +1.3525 iter: 39 16:20:27 -5.07 -3.23 -516.926259 3 1 +1.3723 iter: 40 16:21:27 -5.46 -3.58 -516.926561 2 1 +1.4005 iter: 41 16:22:27 -5.77 -3.69 -516.926571 3 1 +1.3987 iter: 42 16:23:27 -5.92 -3.75 -516.926381 2 1 +1.4092 iter: 43 16:24:27 -5.74 -3.76 -516.927119 3 1 +1.4011 iter: 44 16:25:27 -5.69 -3.80 -516.925757 2 1 +1.4052 iter: 45 16:26:27 -5.89 -3.96 -516.926824 2 1 +1.4059 iter: 46 16:27:27 -6.20 -3.97 -516.926597 2 1 +1.4102 iter: 47 16:28:27 -6.13 -3.95 -516.927058 2 1 +1.4209 iter: 48 16:29:27 -5.90 -3.79 -516.927209 2 1 +1.4063 iter: 49 16:30:27 -6.20 -3.88 -516.926492 2 1 +1.4162 iter: 50 16:31:27 -6.73 -4.12 -516.926820 2 1 +1.4174 iter: 51 16:32:27 -7.02 -4.25 -516.926795 2 1 +1.4162 iter: 52 16:33:27 -6.85 -4.37 -516.926859 2 1 +1.4202 iter: 53 16:34:27 -6.53 -4.33 -516.927000 2 1 +1.4212 iter: 54 16:35:27 -6.98 -4.71 -516.927054 2 1 +1.4228 iter: 55 16:36:27 -7.38 -4.77 -516.927009 2 1 +1.4241 iter: 56 16:37:27 -7.53 -4.84 -516.927084 2 1 +1.4246 Converged after 56 iterations. Dipole moment: (-57.196786, -46.560475, -0.469270) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.421230) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002758) 1 O ( 0.000000, 0.000000, 0.022343) 2 O ( 0.000000, 0.000000, -0.011597) 3 O ( 0.000000, 0.000000, -0.011593) 4 O ( 0.000000, 0.000000, -0.000307) 5 O ( 0.000000, 0.000000, 0.002566) 6 O ( 0.000000, 0.000000, -0.001837) 7 O ( 0.000000, 0.000000, -0.001850) 8 O ( 0.000000, 0.000000, 0.000784) 9 O ( 0.000000, 0.000000, -0.004192) 10 O ( 0.000000, 0.000000, -0.001134) 11 O ( 0.000000, 0.000000, -0.001128) 12 O ( 0.000000, 0.000000, 0.090407) 13 O ( 0.000000, 0.000000, -0.001411) 14 O ( 0.000000, 0.000000, -0.002758) 15 O ( 0.000000, 0.000000, 0.022371) 16 O ( 0.000000, 0.000000, -0.011377) 17 O ( 0.000000, 0.000000, -0.011372) 18 O ( 0.000000, 0.000000, -0.000241) 19 O ( 0.000000, 0.000000, 0.002543) 20 O ( 0.000000, 0.000000, -0.001850) 21 O ( 0.000000, 0.000000, -0.001857) 22 O ( 0.000000, 0.000000, 0.000635) 23 O ( 0.000000, 0.000000, -0.004227) 24 O ( 0.000000, 0.000000, -0.000403) 25 O ( 0.000000, 0.000000, -0.000425) 26 O ( 0.000000, 0.000000, 0.089363) 27 O ( 0.000000, 0.000000, -0.018750) 28 O ( 0.000000, 0.000000, -0.018926) 29 O ( 0.000000, 0.000000, -0.001508) 30 O ( 0.000000, 0.000000, 0.022797) 31 O ( 0.000000, 0.000000, -0.011384) 32 O ( 0.000000, 0.000000, -0.011380) 33 O ( 0.000000, 0.000000, -0.000985) 34 O ( 0.000000, 0.000000, 0.001139) 35 O ( 0.000000, 0.000000, -0.001847) 36 O ( 0.000000, 0.000000, -0.001859) 37 O ( 0.000000, 0.000000, -0.014590) 38 O ( 0.000000, 0.000000, -0.009320) 39 O ( 0.000000, 0.000000, -0.000402) 40 O ( 0.000000, 0.000000, -0.000403) 41 O ( 0.000000, 0.000000, -0.141966) 42 O ( 0.000000, 0.000000, -0.018907) 43 O ( 0.000000, 0.000000, -0.018614) 44 O ( 0.000000, 0.000000, 0.137864) 45 O ( 0.000000, 0.000000, 0.137737) 46 O ( 0.000000, 0.000000, 0.137266) 47 Ru ( 0.000000, 0.000000, -0.178582) 48 Ru ( 0.000000, 0.000000, 0.556512) 49 Ru ( 0.000000, 0.000000, -0.084814) 50 Ru ( 0.000000, 0.000000, 0.041252) 51 Ru ( 0.000000, 0.000000, -0.036523) 52 Ru ( 0.000000, 0.000000, -0.038917) 53 Ru ( 0.000000, 0.000000, 0.041376) 54 Ru ( 0.000000, 0.000000, -0.178385) 55 Ru ( 0.000000, 0.000000, 0.568883) 56 Ru ( 0.000000, 0.000000, -0.084581) 57 Ru ( 0.000000, 0.000000, 0.050879) 58 Ru ( 0.000000, 0.000000, -0.036485) 59 Ru ( 0.000000, 0.000000, 0.076015) 60 Ru ( 0.000000, 0.000000, 0.041340) 61 Ru ( 0.000000, 0.000000, -0.174405) 62 Ru ( 0.000000, 0.000000, 0.569535) 63 Ru ( 0.000000, 0.000000, -0.115259) 64 Ru ( 0.000000, 0.000000, 0.050929) 65 Ru ( 0.000000, 0.000000, -0.067247) 66 Ru ( 0.000000, 0.000000, 0.076225) 67 Ru ( 0.000000, 0.000000, -0.360710) 68 O ( 0.000000, 0.000000, 0.018281) 69 O ( 0.000000, 0.000000, 0.018328) 70 O ( 0.000000, 0.000000, -0.001367) 71 Ni ( 0.000000, 0.000000, 0.031071) 72 Ni ( 0.000000, 0.000000, 0.031001) 73 Ni ( 0.000000, 0.000000, 0.078889) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.858146 Potential: -532.570231 External: +0.000000 XC: -384.627631 Entropy (-ST): -1.719265 Local: +24.272265 -------------------------- Free energy: -517.786716 Extrapolated: -516.927084 Dipole-layer corrected work functions: 5.655089, 7.078815 eV Spin contamination: 1.965018 electrons Fermi level: -6.36695 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.52304 0.27549 -6.40890 0.20112 0 341 -6.49366 0.26008 -6.39599 0.19069 0 342 -6.43416 0.22065 -6.35676 0.15818 0 343 -6.37606 0.17425 -6.29784 0.11126 1 340 -6.46945 0.24531 -6.37305 0.17174 1 341 -6.41931 0.20933 -6.36532 0.16531 1 342 -6.37172 0.17064 -6.28727 0.10357 1 343 -6.34640 0.14960 -6.27867 0.09753 No gap Forces in eV/Ang: 0 O -0.00015 -0.00248 -0.37650 1 O 0.00031 0.01202 0.40645 2 O -0.46824 -0.00011 -0.67240 3 O 0.46826 -0.00007 -0.67229 4 O 0.00170 0.07142 -0.08677 5 O -0.00124 0.00332 0.59082 6 O -0.02322 -0.00070 -0.05244 7 O 0.02278 -0.00117 -0.05441 8 O 0.00698 -0.10167 -0.05333 9 O 0.00590 -0.03049 -0.12794 10 O -0.03100 0.00021 -0.06796 11 O 0.03531 -0.00096 -0.06488 12 O 0.00977 0.08667 0.05225 13 O -0.03545 -0.00080 0.05317 14 O -0.00018 -0.00004 -0.37636 15 O 0.00048 -0.01087 0.40543 16 O -0.47281 0.00056 -0.67379 17 O 0.47289 0.00061 -0.67357 18 O 0.00402 -0.07831 -0.07790 19 O -0.00164 -0.01864 0.59461 20 O -0.03929 0.01074 -0.04878 21 O 0.03870 0.01013 -0.05203 22 O 0.00448 0.10205 -0.05741 23 O 0.00571 0.02723 -0.11793 24 O 0.01700 -0.00672 -0.06722 25 O -0.01471 -0.00402 -0.07010 26 O 0.01508 -0.09269 0.04903 27 O 0.02341 0.13381 -0.05964 28 O 0.00941 0.12857 -0.03189 29 O -0.00006 -0.00082 -0.39043 30 O 0.00097 -0.00048 0.35266 31 O -0.47297 -0.00051 -0.67384 32 O 0.47299 -0.00058 -0.67369 33 O 0.00998 0.00197 -0.19587 34 O -0.00256 -0.00618 0.57020 35 O -0.03848 -0.01271 -0.05000 36 O 0.03809 -0.01154 -0.05271 37 O -0.00030 0.00520 0.00394 38 O 0.00232 -0.00331 -0.11391 39 O 0.01483 0.00146 -0.06828 40 O -0.01407 -0.00128 -0.07038 41 O 0.01117 -0.00304 0.13556 42 O 0.02771 -0.10554 -0.06495 43 O -0.00345 -0.10650 -0.06402 44 O 0.00013 0.00384 1.49764 45 O 0.00010 -0.00366 1.49748 46 O -0.00003 0.00038 1.48054 47 Ru 0.00001 -0.00191 1.65534 48 Ru -0.00040 0.00037 -2.44497 49 Ru -0.00102 -0.00753 0.23450 50 Ru 0.00067 0.00157 -0.28414 51 Ru 0.00000 0.05922 0.10267 52 Ru 0.00086 -0.00369 0.09958 53 Ru -0.00091 0.07422 0.16215 54 Ru 0.00006 0.00184 1.65505 55 Ru -0.00049 0.01934 -2.42017 56 Ru -0.00166 0.00154 0.23595 57 Ru 0.00111 0.00825 -0.27532 58 Ru 0.00066 -0.06476 0.10291 59 Ru 0.00249 -0.02871 -0.00940 60 Ru -0.00080 -0.07811 0.16577 61 Ru 0.00003 -0.00003 1.66336 62 Ru -0.00040 -0.01977 -2.42127 63 Ru -0.00351 0.00035 0.40962 64 Ru 0.00080 -0.00510 -0.27537 65 Ru 0.00297 -0.00065 0.02663 66 Ru 0.00113 0.02845 -0.01047 67 Ru -0.00369 0.00456 0.22286 68 O -0.00650 -0.19480 0.05442 69 O -0.00045 0.19160 0.05517 70 O 0.05986 0.00982 0.01379 71 Ni 0.00245 0.12763 -0.09309 72 Ni 0.00440 -0.12697 -0.09115 73 Ni 0.00111 -0.00004 -0.05757 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196949 0.009799 20.160524 ( 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 -0.001888 0.002225 23.353565 ( 0.0000, 0.0000, 0.0000) 9 O 3.196454 -0.001197 22.692438 ( 0.0000, 0.0000, 0.0000) 10 O 1.248916 1.550804 21.423138 ( 0.0000, 0.0000, 0.0000) 11 O 5.144489 1.550849 21.422707 ( 0.0000, 0.0000, 0.0000) 12 O -0.004003 -0.007382 25.737512 ( 0.0000, 0.0000, 0.0000) 13 O 4.415475 1.553583 24.606439 ( 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 3.196667 3.096364 20.161005 ( 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 -0.001274 3.102220 23.353168 ( 0.0000, 0.0000, 0.0000) 23 O 3.196284 3.106823 22.689412 ( 0.0000, 0.0000, 0.0000) 24 O 1.242324 4.656697 21.419582 ( 0.0000, 0.0000, 0.0000) 25 O 5.151038 4.656390 21.419592 ( 0.0000, 0.0000, 0.0000) 26 O -0.003974 3.112361 25.737178 ( 0.0000, 0.0000, 0.0000) 27 O 4.404727 4.663347 24.665703 ( 0.0000, 0.0000, 0.0000) 28 O 1.985477 4.663838 24.663408 ( 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 3.195978 6.216568 20.160239 ( 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 -0.001661 6.215808 23.362027 ( 0.0000, 0.0000, 0.0000) 38 O 3.196932 6.216333 22.591250 ( 0.0000, 0.0000, 0.0000) 39 O 1.242489 7.774389 21.419488 ( 0.0000, 0.0000, 0.0000) 40 O 5.151184 7.774555 21.419223 ( 0.0000, 0.0000, 0.0000) 41 O -0.002165 6.215221 25.746802 ( 0.0000, 0.0000, 0.0000) 42 O 4.404632 7.766871 24.668315 ( 0.0000, 0.0000, 0.0000) 43 O 1.985975 7.767558 24.668252 ( 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 -0.000981 -0.000276 21.458709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196623 1.552310 21.455324 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194269 -0.004719 24.929873 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001080 3.104774 21.458644 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196412 4.618880 21.411406 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194164 3.109482 24.927840 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001114 6.215606 21.456755 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196713 7.813756 21.412122 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195420 6.215404 24.431816 ( 0.0000, 0.0000, 0.0000) 68 O 3.189506 3.123779 26.606866 ( 0.0000, 0.0000, 0.0000) 69 O 3.198172 -0.012322 26.608789 ( 0.0000, 0.0000, 0.0000) 70 O 1.971866 1.550146 24.607445 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002770 7.771392 24.599134 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002787 4.659928 24.598287 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003412 1.552467 24.600094 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:39:42 -2.96 +inf -516.998106 3 1 +1.5265 iter: 2 16:40:43 -2.63 -2.67 -524.885347 3 1 +0.4189 iter: 3 16:41:44 -2.74 -1.65 -517.137528 4 1 +0.8081 iter: 4 16:42:44 -3.05 -2.39 -516.909606 3 1 +1.2436 iter: 5 16:43:45 -3.77 -3.03 -516.950451 3 1 +1.3169 iter: 6 16:44:45 -4.10 -2.88 -516.933350 2 1 +1.3904 iter: 7 16:45:45 -4.45 -3.14 -516.928756 3 1 +1.4110 iter: 8 16:46:45 -4.88 -3.28 -516.936249 3 1 +1.4418 iter: 9 16:47:45 -4.89 -3.28 -516.930570 3 1 +1.4773 iter: 10 16:48:46 -4.95 -3.57 -516.934614 3 1 +1.4575 iter: 11 16:49:47 -5.25 -3.73 -516.933753 3 1 +1.4545 iter: 12 16:50:47 -5.46 -3.75 -516.935099 3 1 +1.4594 iter: 13 16:51:47 -5.56 -3.69 -516.936679 2 1 +1.4663 iter: 14 16:52:48 -5.68 -3.47 -516.937488 2 1 +1.4656 iter: 15 16:53:48 -5.75 -3.47 -516.936746 2 1 +1.4532 iter: 16 16:54:48 -5.56 -3.71 -516.936401 3 1 +1.4501 iter: 17 16:55:48 -6.13 -3.79 -516.935741 3 1 +1.4466 iter: 18 16:56:48 -6.29 -3.75 -516.935792 2 1 +1.4446 iter: 19 16:57:48 -5.95 -3.77 -516.935268 2 1 +1.4418 iter: 20 16:58:48 -5.66 -3.86 -516.935283 2 1 +1.4520 iter: 21 16:59:48 -5.67 -3.72 -516.938401 2 1 +1.4201 iter: 22 17:00:48 -5.53 -3.37 -516.934485 2 1 +1.4406 iter: 23 17:01:48 -5.66 -4.23 -516.934446 3 1 +1.4476 iter: 24 17:02:48 -6.17 -3.97 -516.935242 3 1 +1.4512 iter: 25 17:03:48 -6.52 -4.10 -516.935112 2 1 +1.4541 iter: 26 17:04:48 -6.60 -3.96 -516.934952 2 1 +1.4515 iter: 27 17:05:48 -6.70 -4.30 -516.934932 2 1 +1.4504 iter: 28 17:06:48 -6.96 -4.52 -516.935015 2 1 +1.4514 iter: 29 17:07:48 -7.13 -4.54 -516.935009 2 1 +1.4504 iter: 30 17:08:48 -7.50 -4.68 -516.934979 2 1 +1.4528 Converged after 30 iterations. Dipole moment: (-57.290327, -47.390919, -0.466276) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.448789) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002836) 1 O ( 0.000000, 0.000000, 0.022660) 2 O ( 0.000000, 0.000000, -0.011725) 3 O ( 0.000000, 0.000000, -0.011721) 4 O ( 0.000000, 0.000000, -0.000476) 5 O ( 0.000000, 0.000000, 0.002546) 6 O ( 0.000000, 0.000000, -0.001729) 7 O ( 0.000000, 0.000000, -0.001741) 8 O ( 0.000000, 0.000000, 0.000355) 9 O ( 0.000000, 0.000000, -0.004449) 10 O ( 0.000000, 0.000000, -0.001102) 11 O ( 0.000000, 0.000000, -0.001096) 12 O ( 0.000000, 0.000000, 0.093510) 13 O ( 0.000000, 0.000000, -0.001216) 14 O ( 0.000000, 0.000000, -0.002835) 15 O ( 0.000000, 0.000000, 0.022683) 16 O ( 0.000000, 0.000000, -0.011505) 17 O ( 0.000000, 0.000000, -0.011499) 18 O ( 0.000000, 0.000000, -0.000401) 19 O ( 0.000000, 0.000000, 0.002527) 20 O ( 0.000000, 0.000000, -0.001763) 21 O ( 0.000000, 0.000000, -0.001770) 22 O ( 0.000000, 0.000000, 0.000261) 23 O ( 0.000000, 0.000000, -0.004490) 24 O ( 0.000000, 0.000000, -0.000438) 25 O ( 0.000000, 0.000000, -0.000459) 26 O ( 0.000000, 0.000000, 0.092985) 27 O ( 0.000000, 0.000000, -0.017606) 28 O ( 0.000000, 0.000000, -0.017744) 29 O ( 0.000000, 0.000000, -0.001603) 30 O ( 0.000000, 0.000000, 0.023136) 31 O ( 0.000000, 0.000000, -0.011511) 32 O ( 0.000000, 0.000000, -0.011507) 33 O ( 0.000000, 0.000000, -0.001239) 34 O ( 0.000000, 0.000000, 0.001185) 35 O ( 0.000000, 0.000000, -0.001759) 36 O ( 0.000000, 0.000000, -0.001770) 37 O ( 0.000000, 0.000000, -0.014484) 38 O ( 0.000000, 0.000000, -0.008580) 39 O ( 0.000000, 0.000000, -0.000439) 40 O ( 0.000000, 0.000000, -0.000440) 41 O ( 0.000000, 0.000000, -0.131618) 42 O ( 0.000000, 0.000000, -0.017714) 43 O ( 0.000000, 0.000000, -0.017434) 44 O ( 0.000000, 0.000000, 0.138475) 45 O ( 0.000000, 0.000000, 0.138337) 46 O ( 0.000000, 0.000000, 0.138086) 47 Ru ( 0.000000, 0.000000, -0.179515) 48 Ru ( 0.000000, 0.000000, 0.558284) 49 Ru ( 0.000000, 0.000000, -0.083421) 50 Ru ( 0.000000, 0.000000, 0.041390) 51 Ru ( 0.000000, 0.000000, -0.034798) 52 Ru ( 0.000000, 0.000000, -0.045752) 53 Ru ( 0.000000, 0.000000, 0.036605) 54 Ru ( 0.000000, 0.000000, -0.179305) 55 Ru ( 0.000000, 0.000000, 0.572826) 56 Ru ( 0.000000, 0.000000, -0.083239) 57 Ru ( 0.000000, 0.000000, 0.051078) 58 Ru ( 0.000000, 0.000000, -0.034727) 59 Ru ( 0.000000, 0.000000, 0.071983) 60 Ru ( 0.000000, 0.000000, 0.036641) 61 Ru ( 0.000000, 0.000000, -0.175799) 62 Ru ( 0.000000, 0.000000, 0.573598) 63 Ru ( 0.000000, 0.000000, -0.113801) 64 Ru ( 0.000000, 0.000000, 0.051135) 65 Ru ( 0.000000, 0.000000, -0.067285) 66 Ru ( 0.000000, 0.000000, 0.072074) 67 Ru ( 0.000000, 0.000000, -0.341190) 68 O ( 0.000000, 0.000000, 0.015636) 69 O ( 0.000000, 0.000000, 0.015629) 70 O ( 0.000000, 0.000000, -0.001185) 71 Ni ( 0.000000, 0.000000, 0.030776) 72 Ni ( 0.000000, 0.000000, 0.030653) 73 Ni ( 0.000000, 0.000000, 0.075137) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.079133 Potential: -532.793356 External: +0.000000 XC: -384.629560 Entropy (-ST): -1.720350 Local: +24.268979 -------------------------- Free energy: -517.795154 Extrapolated: -516.934979 Dipole-layer corrected work functions: 5.656124, 7.070765 eV Spin contamination: 1.928638 electrons Fermi level: -6.36344 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.51900 0.27524 -6.40444 0.20036 0 341 -6.49443 0.26250 -6.39223 0.19049 0 342 -6.43079 0.22076 -6.35464 0.15934 0 343 -6.37270 0.17437 -6.29370 0.11079 1 340 -6.46664 0.24577 -6.36821 0.17064 1 341 -6.41919 0.21196 -6.36085 0.16450 1 342 -6.36758 0.17011 -6.28364 0.10348 1 343 -6.34367 0.15024 -6.27466 0.09718 No gap Forces in eV/Ang: 0 O -0.00014 -0.00327 -0.37941 1 O 0.00029 0.01203 0.40232 2 O -0.46902 -0.00011 -0.67203 3 O 0.46905 -0.00008 -0.67193 4 O 0.00285 0.04054 -0.05297 5 O -0.00124 0.00236 0.58620 6 O -0.02055 -0.00059 -0.06094 7 O 0.02016 -0.00100 -0.06285 8 O 0.00733 -0.09373 -0.03011 9 O 0.00557 -0.02589 -0.12719 10 O -0.01786 0.00108 -0.06052 11 O 0.02320 -0.00004 -0.05878 12 O 0.00601 0.06063 0.05813 13 O -0.03560 -0.00091 0.05716 14 O -0.00017 0.00061 -0.37926 15 O 0.00045 -0.01089 0.40127 16 O -0.47396 0.00046 -0.67346 17 O 0.47404 0.00050 -0.67326 18 O 0.00471 -0.05008 -0.04857 19 O -0.00161 -0.01802 0.59002 20 O -0.03819 0.00800 -0.05212 21 O 0.03764 0.00746 -0.05515 22 O 0.00501 0.09618 -0.03376 23 O 0.00412 0.02587 -0.11141 24 O 0.01128 -0.00777 -0.06678 25 O -0.00806 -0.00580 -0.06875 26 O 0.01006 -0.06373 0.04992 27 O 0.04553 0.07374 -0.03405 28 O -0.03300 0.07435 -0.01353 29 O -0.00007 -0.00081 -0.39327 30 O 0.00087 -0.00054 0.34638 31 O -0.47412 -0.00041 -0.67352 32 O 0.47414 -0.00047 -0.67338 33 O 0.01428 0.00143 -0.13438 34 O -0.00224 -0.00656 0.57656 35 O -0.03727 -0.01011 -0.05352 36 O 0.03690 -0.00906 -0.05605 37 O -0.00120 0.00299 0.00145 38 O 0.00259 -0.00081 0.01494 39 O 0.00932 0.00373 -0.06790 40 O -0.00727 0.00171 -0.06852 41 O 0.01242 -0.00061 0.09404 42 O 0.04777 -0.05983 -0.03830 43 O -0.04138 -0.05670 -0.03729 44 O 0.00011 0.00402 1.49783 45 O 0.00009 -0.00382 1.49766 46 O -0.00003 0.00037 1.47959 47 Ru 0.00002 -0.00206 1.65465 48 Ru -0.00038 0.00038 -2.44830 49 Ru -0.00097 0.00171 0.21692 50 Ru 0.00062 0.00175 -0.28800 51 Ru 0.00005 0.03975 0.10209 52 Ru 0.00146 -0.00238 0.05223 53 Ru 0.00510 0.05324 0.08961 54 Ru 0.00006 0.00197 1.65435 55 Ru -0.00047 0.02030 -2.42507 56 Ru -0.00153 -0.00780 0.22011 57 Ru 0.00104 0.01324 -0.27718 58 Ru 0.00056 -0.04493 0.10048 59 Ru 0.00273 -0.02003 0.01893 60 Ru 0.00661 -0.05130 0.09078 61 Ru 0.00004 -0.00002 1.66329 62 Ru -0.00037 -0.02072 -2.42635 63 Ru -0.00315 0.00049 0.37038 64 Ru 0.00074 -0.01015 -0.27728 65 Ru 0.00205 -0.00086 -0.02393 66 Ru 0.00162 0.01665 0.01701 67 Ru 0.00193 0.00687 0.03466 68 O -0.01418 -0.20357 0.09213 69 O -0.00085 0.20913 0.09249 70 O 0.05266 0.01020 0.02523 71 Ni 0.00328 0.15505 -0.06016 72 Ni 0.00533 -0.15275 -0.05936 73 Ni 0.00286 0.00030 -0.13046 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.197052 0.016315 20.155668 ( 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 -0.001488 -0.001236 23.350212 ( 0.0000, 0.0000, 0.0000) 9 O 3.196793 -0.002461 22.684256 ( 0.0000, 0.0000, 0.0000) 10 O 1.246852 1.550805 21.420769 ( 0.0000, 0.0000, 0.0000) 11 O 5.146767 1.550775 21.420439 ( 0.0000, 0.0000, 0.0000) 12 O -0.003129 -0.000478 25.733512 ( 0.0000, 0.0000, 0.0000) 13 O 4.413342 1.553486 24.607154 ( 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 3.196894 3.089478 20.156621 ( 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 -0.000990 3.106101 23.349627 ( 0.0000, 0.0000, 0.0000) 23 O 3.196722 3.107911 22.681888 ( 0.0000, 0.0000, 0.0000) 24 O 1.243103 4.656516 21.416612 ( 0.0000, 0.0000, 0.0000) 25 O 5.150543 4.656389 21.416532 ( 0.0000, 0.0000, 0.0000) 26 O -0.002767 3.104959 25.732940 ( 0.0000, 0.0000, 0.0000) 27 O 4.402063 4.667579 24.665567 ( 0.0000, 0.0000, 0.0000) 28 O 1.989182 4.667903 24.664379 ( 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 3.196612 6.216612 20.149167 ( 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 -0.001388 6.216135 23.365196 ( 0.0000, 0.0000, 0.0000) 38 O 3.197135 6.216192 22.581374 ( 0.0000, 0.0000, 0.0000) 39 O 1.243150 7.774181 21.416339 ( 0.0000, 0.0000, 0.0000) 40 O 5.150704 7.774165 21.416023 ( 0.0000, 0.0000, 0.0000) 41 O -0.001439 6.215122 25.754909 ( 0.0000, 0.0000, 0.0000) 42 O 4.401969 7.763823 24.667765 ( 0.0000, 0.0000, 0.0000) 43 O 1.989175 7.764634 24.667810 ( 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 -0.000965 0.000156 21.458091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196676 1.552109 21.458361 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194383 -0.004605 24.940046 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001024 3.104055 21.458132 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196602 4.617543 21.403156 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194386 3.109509 24.938033 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000921 6.215475 21.460624 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196806 7.815020 21.403765 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195568 6.215797 24.430612 ( 0.0000, 0.0000, 0.0000) 68 O 3.189185 3.107361 26.617650 ( 0.0000, 0.0000, 0.0000) 69 O 3.198047 0.003749 26.619621 ( 0.0000, 0.0000, 0.0000) 70 O 1.974894 1.550453 24.605875 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002484 7.770539 24.596370 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002343 4.661095 24.595695 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003307 1.552459 24.601098 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:11:04 -2.27 +inf -517.117841 4 1 +1.2336 iter: 2 17:12:04 -2.35 -2.45 -529.961800 3 1 +0.7090 iter: 3 17:13:04 -2.58 -1.54 -517.142724 3 1 +1.2562 iter: 4 17:14:04 -3.03 -2.43 -516.951248 4 1 +1.3947 iter: 5 17:15:04 -3.63 -3.11 -516.948576 3 1 +1.4231 iter: 6 17:16:04 -4.18 -3.31 -516.947200 3 1 +1.4503 iter: 7 17:17:04 -4.54 -3.31 -516.946519 3 1 +1.4419 iter: 8 17:18:04 -5.04 -3.38 -516.947088 3 1 +1.4548 iter: 9 17:19:04 -5.09 -3.46 -516.951044 3 1 +1.4248 iter: 10 17:20:04 -5.22 -3.15 -516.945247 2 1 +1.4468 iter: 11 17:21:04 -5.01 -3.56 -516.949595 3 1 +1.4844 iter: 12 17:22:04 -5.20 -3.17 -516.947336 3 1 +1.4769 iter: 13 17:23:04 -5.50 -3.44 -516.947752 2 1 +1.4856 iter: 14 17:24:04 -5.53 -3.30 -516.944704 2 1 +1.4687 iter: 15 17:25:04 -5.52 -3.79 -516.945106 3 1 +1.4725 iter: 16 17:26:04 -5.47 -3.77 -516.945012 3 1 +1.4682 iter: 17 17:27:04 -5.90 -3.99 -516.944845 2 1 +1.4683 iter: 18 17:28:04 -6.34 -4.12 -516.944823 2 1 +1.4670 iter: 19 17:29:04 -6.73 -4.23 -516.944627 2 1 +1.4721 iter: 20 17:30:04 -6.94 -4.00 -516.944808 2 1 +1.4686 iter: 21 17:31:04 -7.00 -4.37 -516.944841 2 1 +1.4698 iter: 22 17:32:04 -7.09 -4.40 -516.944612 2 1 +1.4712 iter: 23 17:33:04 -7.27 -4.29 -516.944856 2 1 +1.4721 iter: 24 17:34:04 -7.09 -4.47 -516.944881 2 1 +1.4701 iter: 25 17:35:04 -7.30 -4.37 -516.944836 2 1 +1.4716 iter: 26 17:36:04 -7.49 -4.63 -516.944896 2 1 +1.4717 Converged after 26 iterations. Dipole moment: (-57.541666, -49.452399, -0.465482) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.470009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002791) 1 O ( 0.000000, 0.000000, 0.022798) 2 O ( 0.000000, 0.000000, -0.011725) 3 O ( 0.000000, 0.000000, -0.011721) 4 O ( 0.000000, 0.000000, -0.000529) 5 O ( 0.000000, 0.000000, 0.002454) 6 O ( 0.000000, 0.000000, -0.001568) 7 O ( 0.000000, 0.000000, -0.001574) 8 O ( 0.000000, 0.000000, -0.000361) 9 O ( 0.000000, 0.000000, -0.005129) 10 O ( 0.000000, 0.000000, -0.001024) 11 O ( 0.000000, 0.000000, -0.001015) 12 O ( 0.000000, 0.000000, 0.086507) 13 O ( 0.000000, 0.000000, -0.001117) 14 O ( 0.000000, 0.000000, -0.002788) 15 O ( 0.000000, 0.000000, 0.022808) 16 O ( 0.000000, 0.000000, -0.011513) 17 O ( 0.000000, 0.000000, -0.011507) 18 O ( 0.000000, 0.000000, -0.000443) 19 O ( 0.000000, 0.000000, 0.002442) 20 O ( 0.000000, 0.000000, -0.001629) 21 O ( 0.000000, 0.000000, -0.001634) 22 O ( 0.000000, 0.000000, -0.000428) 23 O ( 0.000000, 0.000000, -0.005174) 24 O ( 0.000000, 0.000000, -0.000442) 25 O ( 0.000000, 0.000000, -0.000462) 26 O ( 0.000000, 0.000000, 0.086525) 27 O ( 0.000000, 0.000000, -0.016713) 28 O ( 0.000000, 0.000000, -0.016775) 29 O ( 0.000000, 0.000000, -0.001546) 30 O ( 0.000000, 0.000000, 0.023378) 31 O ( 0.000000, 0.000000, -0.011516) 32 O ( 0.000000, 0.000000, -0.011513) 33 O ( 0.000000, 0.000000, -0.001539) 34 O ( 0.000000, 0.000000, 0.001382) 35 O ( 0.000000, 0.000000, -0.001623) 36 O ( 0.000000, 0.000000, -0.001632) 37 O ( 0.000000, 0.000000, -0.013326) 38 O ( 0.000000, 0.000000, -0.008111) 39 O ( 0.000000, 0.000000, -0.000445) 40 O ( 0.000000, 0.000000, -0.000451) 41 O ( 0.000000, 0.000000, -0.112255) 42 O ( 0.000000, 0.000000, -0.016735) 43 O ( 0.000000, 0.000000, -0.016480) 44 O ( 0.000000, 0.000000, 0.138667) 45 O ( 0.000000, 0.000000, 0.138528) 46 O ( 0.000000, 0.000000, 0.138983) 47 Ru ( 0.000000, 0.000000, -0.179788) 48 Ru ( 0.000000, 0.000000, 0.557433) 49 Ru ( 0.000000, 0.000000, -0.081316) 50 Ru ( 0.000000, 0.000000, 0.041753) 51 Ru ( 0.000000, 0.000000, -0.032636) 52 Ru ( 0.000000, 0.000000, -0.057844) 53 Ru ( 0.000000, 0.000000, 0.034240) 54 Ru ( 0.000000, 0.000000, -0.179564) 55 Ru ( 0.000000, 0.000000, 0.577164) 56 Ru ( 0.000000, 0.000000, -0.081263) 57 Ru ( 0.000000, 0.000000, 0.050778) 58 Ru ( 0.000000, 0.000000, -0.032471) 59 Ru ( 0.000000, 0.000000, 0.069399) 60 Ru ( 0.000000, 0.000000, 0.034372) 61 Ru ( 0.000000, 0.000000, -0.176774) 62 Ru ( 0.000000, 0.000000, 0.578071) 63 Ru ( 0.000000, 0.000000, -0.111365) 64 Ru ( 0.000000, 0.000000, 0.050844) 65 Ru ( 0.000000, 0.000000, -0.066759) 66 Ru ( 0.000000, 0.000000, 0.069320) 67 Ru ( 0.000000, 0.000000, -0.324040) 68 O ( 0.000000, 0.000000, 0.014229) 69 O ( 0.000000, 0.000000, 0.014170) 70 O ( 0.000000, 0.000000, -0.001120) 71 Ni ( 0.000000, 0.000000, 0.031851) 72 Ni ( 0.000000, 0.000000, 0.031791) 73 Ni ( 0.000000, 0.000000, 0.071958) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.305229 Potential: -533.048947 External: +0.000000 XC: -384.607379 Entropy (-ST): -1.721363 Local: +24.266882 -------------------------- Free energy: -517.805577 Extrapolated: -516.944896 Dipole-layer corrected work functions: 5.654018, 7.066252 eV Spin contamination: 1.880261 electrons Fermi level: -6.36014 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.51566 0.27522 -6.40080 0.20009 0 341 -6.49315 0.26362 -6.38857 0.19021 0 342 -6.42704 0.22043 -6.35335 0.16101 0 343 -6.36968 0.17461 -6.28725 0.10848 1 340 -6.46259 0.24528 -6.36269 0.16880 1 341 -6.41916 0.21448 -6.35686 0.16394 1 342 -6.36575 0.17135 -6.28039 0.10353 1 343 -6.33902 0.14913 -6.27082 0.09682 No gap Forces in eV/Ang: 0 O -0.00011 -0.00540 -0.37742 1 O 0.00023 0.01208 0.39300 2 O -0.46752 -0.00012 -0.67086 3 O 0.46757 -0.00008 -0.67077 4 O 0.00222 -0.00923 0.01689 5 O -0.00127 0.00494 0.57525 6 O -0.01436 -0.00045 -0.07269 7 O 0.01408 -0.00076 -0.07436 8 O 0.00424 -0.05238 0.02510 9 O 0.00024 -0.01242 -0.03714 10 O 0.01244 0.00148 -0.02854 11 O -0.00933 0.00159 -0.02673 12 O 0.00026 0.00374 0.06940 13 O -0.01853 -0.00093 0.04863 14 O -0.00013 0.00240 -0.37715 15 O 0.00031 -0.01101 0.39212 16 O -0.47328 0.00053 -0.67252 17 O 0.47335 0.00054 -0.67236 18 O 0.00332 -0.00510 0.01160 19 O -0.00161 -0.02149 0.57899 20 O -0.03414 0.00288 -0.05512 21 O 0.03377 0.00261 -0.05751 22 O 0.00307 0.04491 0.02983 23 O -0.00283 0.02354 -0.01766 24 O -0.00429 -0.00445 -0.04667 25 O 0.00733 -0.00474 -0.04659 26 O 0.00125 0.00330 0.07077 27 O 0.07423 -0.04439 0.01122 28 O -0.09067 -0.03864 0.01410 29 O -0.00012 -0.00083 -0.38906 30 O 0.00047 -0.00056 0.33205 31 O -0.47344 -0.00048 -0.67260 32 O 0.47346 -0.00052 -0.67250 33 O 0.00768 -0.00349 0.01322 34 O -0.00180 -0.00736 0.59204 35 O -0.03298 -0.00537 -0.05680 36 O 0.03278 -0.00467 -0.05876 37 O -0.00428 -0.00243 -0.02425 38 O -0.00307 0.00338 0.22934 39 O -0.00611 0.00376 -0.04506 40 O 0.00869 0.00369 -0.04339 41 O 0.00189 0.00628 -0.05803 42 O 0.07486 0.03355 0.00941 43 O -0.08303 0.03589 0.00767 44 O 0.00006 0.00443 1.50271 45 O 0.00007 -0.00414 1.50246 46 O -0.00002 0.00032 1.48188 47 Ru 0.00003 -0.00264 1.65662 48 Ru -0.00032 0.00035 -2.44465 49 Ru -0.00068 0.02406 0.19206 50 Ru 0.00047 0.00214 -0.27972 51 Ru 0.00126 -0.00726 0.06574 52 Ru 0.00228 0.00154 -0.05349 53 Ru 0.01117 0.03151 0.07886 54 Ru 0.00007 0.00251 1.65631 55 Ru -0.00037 0.02268 -2.42521 56 Ru -0.00098 -0.03063 0.19862 57 Ru 0.00070 0.02344 -0.27171 58 Ru 0.00139 0.00428 0.06101 59 Ru 0.00346 -0.00389 0.06163 60 Ru 0.01278 -0.01648 0.07831 61 Ru 0.00003 0.00000 1.66627 62 Ru -0.00027 -0.02299 -2.42675 63 Ru -0.00141 0.00075 0.29572 64 Ru 0.00043 -0.02030 -0.27163 65 Ru 0.00029 -0.00109 -0.10054 66 Ru 0.00306 -0.00565 0.05596 67 Ru 0.00619 0.00621 -0.17418 68 O 0.01674 -0.15633 0.03038 69 O -0.00387 0.13029 0.02778 70 O 0.01772 0.00747 0.04017 71 Ni 0.00453 0.15697 0.02424 72 Ni 0.00613 -0.15100 0.02280 73 Ni 0.00754 0.00108 -0.21327 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.197106 0.016901 20.155217 ( 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 -0.001357 -0.002714 23.350165 ( 0.0000, 0.0000, 0.0000) 9 O 3.196854 -0.002882 22.682634 ( 0.0000, 0.0000, 0.0000) 10 O 1.246731 1.550830 21.419764 ( 0.0000, 0.0000, 0.0000) 11 O 5.146979 1.550792 21.419487 ( 0.0000, 0.0000, 0.0000) 12 O -0.003004 0.000986 25.735021 ( 0.0000, 0.0000, 0.0000) 13 O 4.412714 1.553457 24.608585 ( 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 3.196987 3.088596 20.156177 ( 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 -0.000904 3.107481 23.349597 ( 0.0000, 0.0000, 0.0000) 23 O 3.196727 3.108476 22.680670 ( 0.0000, 0.0000, 0.0000) 24 O 1.243211 4.656355 21.415268 ( 0.0000, 0.0000, 0.0000) 25 O 5.150505 4.656247 21.415164 ( 0.0000, 0.0000, 0.0000) 26 O -0.002574 3.103557 25.734421 ( 0.0000, 0.0000, 0.0000) 27 O 4.403382 4.667984 24.664840 ( 0.0000, 0.0000, 0.0000) 28 O 1.987844 4.668346 24.663910 ( 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 3.196841 6.216576 20.147654 ( 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 -0.001459 6.216149 23.364552 ( 0.0000, 0.0000, 0.0000) 38 O 3.197102 6.216207 22.585256 ( 0.0000, 0.0000, 0.0000) 39 O 1.243212 7.774286 21.415013 ( 0.0000, 0.0000, 0.0000) 40 O 5.150692 7.774244 21.414705 ( 0.0000, 0.0000, 0.0000) 41 O -0.001302 6.215191 25.755058 ( 0.0000, 0.0000, 0.0000) 42 O 4.403318 7.763505 24.666958 ( 0.0000, 0.0000, 0.0000) 43 O 1.987866 7.764367 24.666965 ( 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 -0.000945 0.000372 21.459511 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196721 1.552091 21.458281 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194545 -0.003939 24.942211 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000996 3.103744 21.459481 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196678 4.617516 21.403726 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194580 3.109045 24.940230 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000889 6.215448 21.459401 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196863 7.814902 21.404238 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195622 6.215947 24.430865 ( 0.0000, 0.0000, 0.0000) 68 O 3.189355 3.103110 26.618657 ( 0.0000, 0.0000, 0.0000) 69 O 3.197986 0.007607 26.620614 ( 0.0000, 0.0000, 0.0000) 70 O 1.975725 1.550661 24.606790 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002398 7.773385 24.595960 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002211 4.658346 24.595278 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003185 1.552474 24.598448 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:38:19 -3.16 +inf -517.898814 3 1 +1.7373 iter: 2 17:39:19 -1.46 -2.08 -626.173916 37 1 +0.7280 iter: 3 17:40:19 -1.74 -1.18 -518.627259 37 1 +0.2831 iter: 4 17:41:19 -2.38 -2.00 -517.057245 4 1 +1.0139 iter: 5 17:42:19 -3.02 -2.54 -517.199176 3 1 +1.1319 iter: 6 17:43:19 -3.43 -2.41 -517.163679 3 1 +1.2419 iter: 7 17:44:18 -3.17 -2.44 -516.964733 3 1 +1.5299 iter: 8 17:45:18 -3.67 -2.71 -516.952879 3 1 +1.5403 iter: 9 17:46:17 -3.97 -3.17 -516.956469 2 1 +1.5213 iter: 10 17:47:17 -4.29 -3.20 -516.957455 3 1 +1.4979 iter: 11 17:48:17 -4.58 -3.21 -516.963205 3 1 +1.5020 iter: 12 17:49:17 -4.60 -3.11 -516.976990 3 1 +1.4104 iter: 13 17:50:17 -4.48 -2.99 -516.967787 3 1 +1.4920 iter: 14 17:51:17 -4.87 -2.96 -516.954124 2 1 +1.4618 iter: 15 17:52:17 -5.17 -3.49 -516.952584 3 1 +1.4531 iter: 16 17:53:17 -5.48 -3.57 -516.952357 3 1 +1.4320 iter: 17 17:54:16 -5.64 -3.45 -516.951322 2 1 +1.4431 iter: 18 17:55:16 -5.50 -3.68 -516.949185 3 1 +1.4516 iter: 19 17:56:16 -5.70 -3.86 -516.949118 3 1 +1.4571 iter: 20 17:57:16 -6.17 -4.01 -516.948588 3 1 +1.4603 iter: 21 17:58:16 -6.11 -3.93 -516.950085 2 1 +1.4461 iter: 22 17:59:20 -6.15 -3.61 -516.948566 2 1 +1.4549 iter: 23 18:00:20 -6.06 -4.07 -516.948518 2 1 +1.4630 iter: 24 18:01:20 -6.55 -4.20 -516.948569 2 1 +1.4653 iter: 25 18:02:20 -6.87 -4.17 -516.948500 2 1 +1.4643 iter: 26 18:03:19 -7.17 -4.39 -516.948763 2 1 +1.4628 iter: 27 18:04:19 -7.41 -4.51 -516.948577 2 1 +1.4646 Converged after 27 iterations. Dipole moment: (-57.589448, -49.820104, -0.463133) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.459433) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002693) 1 O ( 0.000000, 0.000000, 0.022575) 2 O ( 0.000000, 0.000000, -0.011334) 3 O ( 0.000000, 0.000000, -0.011331) 4 O ( 0.000000, 0.000000, -0.000658) 5 O ( 0.000000, 0.000000, 0.002365) 6 O ( 0.000000, 0.000000, -0.001479) 7 O ( 0.000000, 0.000000, -0.001483) 8 O ( 0.000000, 0.000000, -0.000552) 9 O ( 0.000000, 0.000000, -0.005399) 10 O ( 0.000000, 0.000000, -0.001007) 11 O ( 0.000000, 0.000000, -0.000997) 12 O ( 0.000000, 0.000000, 0.080393) 13 O ( 0.000000, 0.000000, -0.001032) 14 O ( 0.000000, 0.000000, -0.002691) 15 O ( 0.000000, 0.000000, 0.022578) 16 O ( 0.000000, 0.000000, -0.011153) 17 O ( 0.000000, 0.000000, -0.011148) 18 O ( 0.000000, 0.000000, -0.000577) 19 O ( 0.000000, 0.000000, 0.002354) 20 O ( 0.000000, 0.000000, -0.001550) 21 O ( 0.000000, 0.000000, -0.001554) 22 O ( 0.000000, 0.000000, -0.000586) 23 O ( 0.000000, 0.000000, -0.005438) 24 O ( 0.000000, 0.000000, -0.000424) 25 O ( 0.000000, 0.000000, -0.000443) 26 O ( 0.000000, 0.000000, 0.080622) 27 O ( 0.000000, 0.000000, -0.015965) 28 O ( 0.000000, 0.000000, -0.016014) 29 O ( 0.000000, 0.000000, -0.001450) 30 O ( 0.000000, 0.000000, 0.023184) 31 O ( 0.000000, 0.000000, -0.011156) 32 O ( 0.000000, 0.000000, -0.011153) 33 O ( 0.000000, 0.000000, -0.001658) 34 O ( 0.000000, 0.000000, 0.001392) 35 O ( 0.000000, 0.000000, -0.001544) 36 O ( 0.000000, 0.000000, -0.001551) 37 O ( 0.000000, 0.000000, -0.012748) 38 O ( 0.000000, 0.000000, -0.008000) 39 O ( 0.000000, 0.000000, -0.000427) 40 O ( 0.000000, 0.000000, -0.000435) 41 O ( 0.000000, 0.000000, -0.104501) 42 O ( 0.000000, 0.000000, -0.015977) 43 O ( 0.000000, 0.000000, -0.015749) 44 O ( 0.000000, 0.000000, 0.136650) 45 O ( 0.000000, 0.000000, 0.136521) 46 O ( 0.000000, 0.000000, 0.137299) 47 Ru ( 0.000000, 0.000000, -0.175440) 48 Ru ( 0.000000, 0.000000, 0.548625) 49 Ru ( 0.000000, 0.000000, -0.078746) 50 Ru ( 0.000000, 0.000000, 0.040949) 51 Ru ( 0.000000, 0.000000, -0.030954) 52 Ru ( 0.000000, 0.000000, -0.066169) 53 Ru ( 0.000000, 0.000000, 0.032554) 54 Ru ( 0.000000, 0.000000, -0.175210) 55 Ru ( 0.000000, 0.000000, 0.571272) 56 Ru ( 0.000000, 0.000000, -0.078739) 57 Ru ( 0.000000, 0.000000, 0.049437) 58 Ru ( 0.000000, 0.000000, -0.030767) 59 Ru ( 0.000000, 0.000000, 0.067984) 60 Ru ( 0.000000, 0.000000, 0.032698) 61 Ru ( 0.000000, 0.000000, -0.173210) 62 Ru ( 0.000000, 0.000000, 0.572179) 63 Ru ( 0.000000, 0.000000, -0.108785) 64 Ru ( 0.000000, 0.000000, 0.049508) 65 Ru ( 0.000000, 0.000000, -0.065494) 66 Ru ( 0.000000, 0.000000, 0.067844) 67 Ru ( 0.000000, 0.000000, -0.310660) 68 O ( 0.000000, 0.000000, 0.013258) 69 O ( 0.000000, 0.000000, 0.013189) 70 O ( 0.000000, 0.000000, -0.001043) 71 Ni ( 0.000000, 0.000000, 0.031651) 72 Ni ( 0.000000, 0.000000, 0.031646) 73 Ni ( 0.000000, 0.000000, 0.068656) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.251786 Potential: -533.025218 External: +0.000000 XC: -384.574977 Entropy (-ST): -1.722313 Local: +24.260990 -------------------------- Free energy: -517.809733 Extrapolated: -516.948577 Dipole-layer corrected work functions: 5.655616, 7.060722 eV Spin contamination: 1.831041 electrons Fermi level: -6.35817 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.51249 0.27464 -6.40164 0.20234 0 341 -6.49280 0.26451 -6.38553 0.18932 0 342 -6.42364 0.21936 -6.35253 0.16197 0 343 -6.36619 0.17334 -6.28453 0.10793 1 340 -6.46028 0.24506 -6.36165 0.16957 1 341 -6.41965 0.21634 -6.35429 0.16344 1 342 -6.36267 0.17042 -6.27866 0.10370 1 343 -6.33744 0.14945 -6.26809 0.09630 No gap Forces in eV/Ang: 0 O -0.00009 -0.00473 -0.37840 1 O 0.00021 0.01323 0.39131 2 O -0.46901 -0.00011 -0.67017 3 O 0.46906 -0.00007 -0.67009 4 O 0.00193 -0.01950 0.02388 5 O -0.00121 0.00640 0.57445 6 O -0.01411 -0.00058 -0.07835 7 O 0.01386 -0.00082 -0.07980 8 O 0.00305 -0.02125 0.02863 9 O -0.00025 0.00369 -0.02341 10 O 0.00757 0.00145 -0.00507 11 O -0.00584 0.00149 -0.00280 12 O 0.00103 0.00886 0.04064 13 O -0.01482 -0.00084 0.03048 14 O -0.00011 0.00169 -0.37814 15 O 0.00027 -0.01227 0.39049 16 O -0.47508 0.00074 -0.67204 17 O 0.47514 0.00075 -0.67191 18 O 0.00252 0.00707 0.01731 19 O -0.00149 -0.02310 0.57785 20 O -0.03469 0.00163 -0.05871 21 O 0.03432 0.00159 -0.06050 22 O 0.00168 0.01593 0.03373 23 O -0.00256 0.00484 -0.00937 24 O -0.00843 -0.00034 -0.03199 25 O 0.01076 -0.00167 -0.03097 26 O 0.00113 -0.00490 0.04383 27 O 0.04324 -0.07036 0.03075 28 O -0.05000 -0.06414 0.03451 29 O -0.00007 -0.00083 -0.38936 30 O 0.00035 -0.00050 0.33144 31 O -0.47523 -0.00070 -0.67210 32 O 0.47524 -0.00073 -0.67202 33 O 0.00405 -0.00440 0.03853 34 O -0.00134 -0.00752 0.58092 35 O -0.03346 -0.00426 -0.06067 36 O 0.03328 -0.00387 -0.06210 37 O -0.00336 -0.00227 -0.02727 38 O -0.00113 0.00306 0.10312 39 O -0.00972 -0.00020 -0.03013 40 O 0.01178 0.00079 -0.02770 41 O 0.00085 0.00603 -0.07101 42 O 0.04297 0.06152 0.02735 43 O -0.04556 0.06307 0.02647 44 O 0.00005 0.00436 1.50093 45 O 0.00006 -0.00401 1.50069 46 O -0.00000 0.00032 1.47955 47 Ru 0.00002 -0.00251 1.66128 48 Ru -0.00029 0.00032 -2.44834 49 Ru -0.00067 0.02156 0.18651 50 Ru 0.00049 0.00201 -0.28014 51 Ru 0.00176 -0.02527 0.00691 52 Ru 0.00189 0.00330 -0.06966 53 Ru 0.00818 -0.01106 0.00626 54 Ru 0.00006 0.00236 1.66099 55 Ru -0.00031 0.02280 -2.43081 56 Ru -0.00089 -0.02816 0.19324 57 Ru 0.00076 0.01927 -0.27484 58 Ru 0.00184 0.02464 0.00384 59 Ru 0.00251 0.00989 0.03938 60 Ru 0.00940 0.02593 0.00522 61 Ru 0.00002 0.00001 1.67066 62 Ru -0.00022 -0.02306 -2.43223 63 Ru -0.00118 0.00048 0.28402 64 Ru 0.00049 -0.01600 -0.27479 65 Ru 0.00090 -0.00154 -0.08868 66 Ru 0.00225 -0.01972 0.03417 67 Ru 0.00388 0.00306 -0.11192 68 O 0.00856 -0.12945 0.07698 69 O -0.00338 0.10154 0.07488 70 O 0.01370 0.00453 0.02178 71 Ni 0.00438 0.07835 0.03773 72 Ni 0.00498 -0.07359 0.03711 73 Ni 0.00770 0.00144 -0.15059 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197208 0.018156 20.154491 ( 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 -0.001117 -0.004963 23.350085 ( 0.0000, 0.0000, 0.0000) 9 O 3.196945 -0.003295 22.679300 ( 0.0000, 0.0000, 0.0000) 10 O 1.246392 1.550883 21.418499 ( 0.0000, 0.0000, 0.0000) 11 O 5.147461 1.550827 21.418350 ( 0.0000, 0.0000, 0.0000) 12 O -0.002675 0.003488 25.736215 ( 0.0000, 0.0000, 0.0000) 13 O 4.411507 1.553398 24.610334 ( 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 3.197155 3.086726 20.155380 ( 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 -0.000754 3.109578 23.349629 ( 0.0000, 0.0000, 0.0000) 23 O 3.196748 3.109181 22.678084 ( 0.0000, 0.0000, 0.0000) 24 O 1.243223 4.656248 21.412945 ( 0.0000, 0.0000, 0.0000) 25 O 5.150655 4.656152 21.412837 ( 0.0000, 0.0000, 0.0000) 26 O -0.002132 3.101089 25.735691 ( 0.0000, 0.0000, 0.0000) 27 O 4.404734 4.667342 24.665323 ( 0.0000, 0.0000, 0.0000) 28 O 1.986666 4.667868 24.664918 ( 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 3.197185 6.216432 20.145370 ( 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 -0.001544 6.216163 23.363995 ( 0.0000, 0.0000, 0.0000) 38 O 3.197083 6.216259 22.588136 ( 0.0000, 0.0000, 0.0000) 39 O 1.243135 7.774258 21.412719 ( 0.0000, 0.0000, 0.0000) 40 O 5.150891 7.774190 21.412472 ( 0.0000, 0.0000, 0.0000) 41 O -0.001065 6.215379 25.754946 ( 0.0000, 0.0000, 0.0000) 42 O 4.404713 7.764287 24.667170 ( 0.0000, 0.0000, 0.0000) 43 O 1.986712 7.765191 24.667154 ( 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 -0.000878 -0.000018 21.460509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196811 1.552134 21.457096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194866 -0.003655 24.946388 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000912 3.104003 21.460381 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196833 4.617432 21.403439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194968 3.109320 24.944417 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000799 6.215362 21.457144 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196980 7.814609 21.403719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195763 6.216202 24.427289 ( 0.0000, 0.0000, 0.0000) 68 O 3.189697 3.093507 26.623380 ( 0.0000, 0.0000, 0.0000) 69 O 3.197825 0.016003 26.625281 ( 0.0000, 0.0000, 0.0000) 70 O 1.977259 1.550976 24.607484 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002170 7.777038 24.596095 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001907 4.654936 24.595429 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002867 1.552526 24.592958 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:06:35 -2.93 +inf -517.259195 3 1 +1.1329 iter: 2 18:07:35 -2.04 -2.34 -555.412327 3 1 +0.0905 iter: 3 18:08:36 -2.16 -1.35 -516.921147 4 1 +0.9690 iter: 4 18:09:36 -3.07 -2.89 -516.956214 4 1 +1.2687 iter: 5 18:10:36 -3.60 -2.96 -516.981525 3 1 +1.4366 iter: 6 18:11:36 -3.85 -2.88 -516.960435 3 1 +1.4473 iter: 7 18:12:36 -4.08 -3.19 -516.957397 3 1 +1.4199 iter: 8 18:13:37 -4.80 -3.33 -516.954326 2 1 +1.4472 iter: 9 18:14:37 -5.09 -3.53 -516.956134 3 1 +1.4430 iter: 10 18:15:37 -5.48 -3.60 -516.953908 3 1 +1.4510 iter: 11 18:16:38 -5.60 -3.82 -516.954508 2 1 +1.4530 iter: 12 18:17:38 -6.02 -3.86 -516.954454 2 1 +1.4580 iter: 13 18:18:38 -6.18 -3.72 -516.953906 2 1 +1.4567 iter: 14 18:19:38 -6.10 -3.86 -516.954285 3 1 +1.4522 iter: 15 18:20:38 -6.22 -3.96 -516.953687 2 1 +1.4551 iter: 16 18:21:38 -6.62 -4.37 -516.953834 2 1 +1.4547 iter: 17 18:22:38 -6.80 -4.38 -516.953947 2 1 +1.4595 iter: 18 18:23:38 -7.14 -4.12 -516.953901 2 1 +1.4571 iter: 19 18:24:38 -7.19 -4.44 -516.953905 2 1 +1.4562 iter: 20 18:25:38 -7.37 -4.63 -516.954058 2 1 +1.4553 iter: 21 18:26:39 -7.71 -4.49 -516.953952 2 1 +1.4551 Converged after 21 iterations. Dipole moment: (-57.699426, -50.541775, -0.463956) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.453836) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002702) 1 O ( 0.000000, 0.000000, 0.022747) 2 O ( 0.000000, 0.000000, -0.011411) 3 O ( 0.000000, 0.000000, -0.011408) 4 O ( 0.000000, 0.000000, -0.000793) 5 O ( 0.000000, 0.000000, 0.002327) 6 O ( 0.000000, 0.000000, -0.001452) 7 O ( 0.000000, 0.000000, -0.001455) 8 O ( 0.000000, 0.000000, -0.000842) 9 O ( 0.000000, 0.000000, -0.005610) 10 O ( 0.000000, 0.000000, -0.000998) 11 O ( 0.000000, 0.000000, -0.000988) 12 O ( 0.000000, 0.000000, 0.073268) 13 O ( 0.000000, 0.000000, -0.000961) 14 O ( 0.000000, 0.000000, -0.002701) 15 O ( 0.000000, 0.000000, 0.022741) 16 O ( 0.000000, 0.000000, -0.011265) 17 O ( 0.000000, 0.000000, -0.011261) 18 O ( 0.000000, 0.000000, -0.000735) 19 O ( 0.000000, 0.000000, 0.002316) 20 O ( 0.000000, 0.000000, -0.001524) 21 O ( 0.000000, 0.000000, -0.001527) 22 O ( 0.000000, 0.000000, -0.000849) 23 O ( 0.000000, 0.000000, -0.005629) 24 O ( 0.000000, 0.000000, -0.000418) 25 O ( 0.000000, 0.000000, -0.000435) 26 O ( 0.000000, 0.000000, 0.073648) 27 O ( 0.000000, 0.000000, -0.015313) 28 O ( 0.000000, 0.000000, -0.015359) 29 O ( 0.000000, 0.000000, -0.001478) 30 O ( 0.000000, 0.000000, 0.023381) 31 O ( 0.000000, 0.000000, -0.011268) 32 O ( 0.000000, 0.000000, -0.011265) 33 O ( 0.000000, 0.000000, -0.001815) 34 O ( 0.000000, 0.000000, 0.001448) 35 O ( 0.000000, 0.000000, -0.001520) 36 O ( 0.000000, 0.000000, -0.001525) 37 O ( 0.000000, 0.000000, -0.012184) 38 O ( 0.000000, 0.000000, -0.008354) 39 O ( 0.000000, 0.000000, -0.000422) 40 O ( 0.000000, 0.000000, -0.000430) 41 O ( 0.000000, 0.000000, -0.098546) 42 O ( 0.000000, 0.000000, -0.015342) 43 O ( 0.000000, 0.000000, -0.015153) 44 O ( 0.000000, 0.000000, 0.137502) 45 O ( 0.000000, 0.000000, 0.137402) 46 O ( 0.000000, 0.000000, 0.138528) 47 Ru ( 0.000000, 0.000000, -0.175379) 48 Ru ( 0.000000, 0.000000, 0.549489) 49 Ru ( 0.000000, 0.000000, -0.078219) 50 Ru ( 0.000000, 0.000000, 0.040928) 51 Ru ( 0.000000, 0.000000, -0.029652) 52 Ru ( 0.000000, 0.000000, -0.072547) 53 Ru ( 0.000000, 0.000000, 0.031694) 54 Ru ( 0.000000, 0.000000, -0.175147) 55 Ru ( 0.000000, 0.000000, 0.575128) 56 Ru ( 0.000000, 0.000000, -0.078224) 57 Ru ( 0.000000, 0.000000, 0.049174) 58 Ru ( 0.000000, 0.000000, -0.029483) 59 Ru ( 0.000000, 0.000000, 0.067122) 60 Ru ( 0.000000, 0.000000, 0.031853) 61 Ru ( 0.000000, 0.000000, -0.174150) 62 Ru ( 0.000000, 0.000000, 0.575945) 63 Ru ( 0.000000, 0.000000, -0.108935) 64 Ru ( 0.000000, 0.000000, 0.049250) 65 Ru ( 0.000000, 0.000000, -0.064456) 66 Ru ( 0.000000, 0.000000, 0.067004) 67 Ru ( 0.000000, 0.000000, -0.300917) 68 O ( 0.000000, 0.000000, 0.012745) 69 O ( 0.000000, 0.000000, 0.012666) 70 O ( 0.000000, 0.000000, -0.000984) 71 Ni ( 0.000000, 0.000000, 0.030848) 72 Ni ( 0.000000, 0.000000, 0.030893) 73 Ni ( 0.000000, 0.000000, 0.065257) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.096742 Potential: -532.919445 External: +0.000000 XC: -384.534929 Entropy (-ST): -1.720461 Local: +24.263911 -------------------------- Free energy: -517.814183 Extrapolated: -516.953952 Dipole-layer corrected work functions: 5.654363, 7.061967 eV Spin contamination: 1.813171 electrons Fermi level: -6.35816 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.51236 0.27458 -6.40335 0.20369 0 341 -6.49100 0.26352 -6.38454 0.18852 0 342 -6.42215 0.21824 -6.35254 0.16198 0 343 -6.36619 0.17335 -6.28185 0.10599 1 340 -6.45911 0.24430 -6.36180 0.16969 1 341 -6.42014 0.21672 -6.35516 0.16416 1 342 -6.36402 0.17154 -6.27929 0.10415 1 343 -6.33635 0.14856 -6.26762 0.09598 No gap Forces in eV/Ang: 0 O -0.00007 -0.00408 -0.37855 1 O 0.00018 0.01442 0.39029 2 O -0.46807 -0.00008 -0.67003 3 O 0.46813 -0.00005 -0.66996 4 O 0.00118 -0.03343 0.03028 5 O -0.00124 0.00972 0.57525 6 O -0.01223 -0.00092 -0.08254 7 O 0.01204 -0.00107 -0.08368 8 O 0.00098 0.02332 0.01958 9 O -0.00096 0.01377 0.00955 10 O 0.00532 0.00105 0.01804 11 O -0.00435 0.00122 0.02013 12 O 0.00144 0.02014 0.00803 13 O 0.01109 0.00016 -0.00179 14 O -0.00008 0.00101 -0.37832 15 O 0.00019 -0.01367 0.38979 16 O -0.47456 0.00099 -0.67215 17 O 0.47461 0.00099 -0.67205 18 O 0.00107 0.02795 0.02108 19 O -0.00143 -0.02663 0.57808 20 O -0.03297 0.00031 -0.06041 21 O 0.03268 0.00047 -0.06156 22 O -0.00002 -0.02178 0.02520 23 O -0.00281 -0.01399 0.01615 24 O -0.00853 0.00420 -0.01102 25 O 0.00934 0.00187 -0.00913 26 O 0.00089 -0.01896 0.01118 27 O 0.00463 -0.07390 0.04672 28 O -0.00110 -0.06834 0.04737 29 O -0.00004 -0.00087 -0.38844 30 O 0.00016 -0.00035 0.33134 31 O -0.47471 -0.00096 -0.67217 32 O 0.47471 -0.00099 -0.67212 33 O 0.00036 -0.00468 0.06338 34 O -0.00106 -0.00770 0.56607 35 O -0.03180 -0.00323 -0.06245 36 O 0.03170 -0.00312 -0.06334 37 O -0.00227 -0.00212 -0.03790 38 O 0.00055 -0.00071 -0.05782 39 O -0.00947 -0.00566 -0.00789 40 O 0.00989 -0.00358 -0.00520 41 O -0.00042 0.00546 -0.08257 42 O 0.00303 0.07118 0.04224 43 O 0.00105 0.07026 0.04150 44 O 0.00003 0.00423 1.50385 45 O 0.00005 -0.00373 1.50367 46 O 0.00001 0.00033 1.48147 47 Ru 0.00001 -0.00239 1.65953 48 Ru -0.00024 0.00024 -2.44352 49 Ru -0.00059 0.02099 0.18431 50 Ru 0.00045 0.00182 -0.27215 51 Ru 0.00212 -0.02809 -0.03769 52 Ru 0.00109 0.00372 -0.05605 53 Ru 0.00348 -0.01660 0.02439 54 Ru 0.00005 0.00222 1.65930 55 Ru -0.00022 0.02309 -2.42900 56 Ru -0.00066 -0.02777 0.19063 57 Ru 0.00067 0.01488 -0.27361 58 Ru 0.00212 0.02968 -0.03792 59 Ru 0.00116 0.00961 0.02363 60 Ru 0.00318 0.02773 0.02638 61 Ru 0.00001 0.00002 1.66868 62 Ru -0.00014 -0.02322 -2.43009 63 Ru -0.00062 -0.00015 0.27106 64 Ru 0.00040 -0.01138 -0.27338 65 Ru 0.00104 -0.00135 -0.04673 66 Ru 0.00119 -0.01801 0.02037 67 Ru 0.00195 0.00000 0.02265 68 O -0.02278 -0.10877 0.03895 69 O -0.00356 0.09932 0.04222 70 O -0.00880 0.00050 -0.00360 71 Ni 0.00375 -0.00995 0.05315 72 Ni 0.00304 0.01088 0.05496 73 Ni 0.00708 0.00096 -0.03944 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197321 0.019862 20.153630 ( 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 -0.000848 -0.006779 23.349678 ( 0.0000, 0.0000, 0.0000) 9 O 3.197043 -0.003590 22.675414 ( 0.0000, 0.0000, 0.0000) 10 O 1.245881 1.550941 21.417550 ( 0.0000, 0.0000, 0.0000) 11 O 5.148134 1.550863 21.417560 ( 0.0000, 0.0000, 0.0000) 12 O -0.002192 0.006810 25.735916 ( 0.0000, 0.0000, 0.0000) 13 O 4.410525 1.553341 24.611319 ( 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 3.197341 3.084371 20.154348 ( 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 -0.000588 3.111389 23.349416 ( 0.0000, 0.0000, 0.0000) 23 O 3.196788 3.109675 22.675032 ( 0.0000, 0.0000, 0.0000) 24 O 1.243183 4.656280 21.410489 ( 0.0000, 0.0000, 0.0000) 25 O 5.150901 4.656182 21.410410 ( 0.0000, 0.0000, 0.0000) 26 O -0.001511 3.097722 25.735518 ( 0.0000, 0.0000, 0.0000) 27 O 4.405019 4.665940 24.667258 ( 0.0000, 0.0000, 0.0000) 28 O 1.986778 4.666696 24.667435 ( 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 3.197541 6.216218 20.142892 ( 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 -0.001587 6.216182 23.363772 ( 0.0000, 0.0000, 0.0000) 38 O 3.197109 6.216256 22.586670 ( 0.0000, 0.0000, 0.0000) 39 O 1.242981 7.774008 21.410313 ( 0.0000, 0.0000, 0.0000) 40 O 5.151188 7.773926 21.410163 ( 0.0000, 0.0000, 0.0000) 41 O -0.000780 6.215633 25.754692 ( 0.0000, 0.0000, 0.0000) 42 O 4.405012 7.765953 24.668696 ( 0.0000, 0.0000, 0.0000) 43 O 1.986832 7.766847 24.668680 ( 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 -0.000775 -0.000915 21.460225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196910 1.552210 21.455500 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195216 -0.003576 24.953278 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000790 3.104778 21.460045 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197021 4.617070 21.401667 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195381 3.109966 24.951355 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000672 6.215238 21.455403 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197118 7.814483 21.401670 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195967 6.216482 24.422011 ( 0.0000, 0.0000, 0.0000) 68 O 3.189512 3.080286 26.629937 ( 0.0000, 0.0000, 0.0000) 69 O 3.197582 0.027925 26.631866 ( 0.0000, 0.0000, 0.0000) 70 O 1.978679 1.551259 24.607250 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001849 7.779223 24.597043 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001511 4.653036 24.596467 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.002441 1.552586 24.587752 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:28:54 -2.67 +inf -517.512509 3 1 +1.6894 iter: 2 18:29:54 -1.71 -2.21 -582.834609 34 1 +0.1830 iter: 3 18:30:54 -1.95 -1.27 -518.684200 37 1 +0.1805 iter: 4 18:31:54 -2.56 -1.99 -517.252907 4 1 +0.8217 iter: 5 18:32:54 -3.09 -2.36 -517.429606 3 1 +0.9101 iter: 6 18:33:54 -3.38 -2.25 -517.403697 3 1 +1.0176 iter: 7 18:34:54 -3.00 -2.26 -517.216019 3 1 +1.4557 iter: 8 18:35:54 -3.21 -2.29 -516.959426 3 1 +1.4509 iter: 9 18:36:54 -3.73 -3.10 -516.962701 2 1 +1.4615 iter: 10 18:37:54 -4.00 -3.20 -516.966982 3 1 +1.4724 iter: 11 18:38:54 -4.27 -3.08 -516.966333 3 1 +1.4717 iter: 12 18:39:54 -4.54 -3.23 -516.964192 3 1 +1.3943 iter: 13 18:40:54 -4.69 -3.23 -516.977334 3 1 +1.4769 iter: 14 18:41:54 -5.05 -2.95 -516.964920 2 1 +1.4721 iter: 15 18:42:54 -5.02 -3.22 -516.960587 3 1 +1.4570 iter: 16 18:43:54 -5.39 -3.51 -516.958770 3 1 +1.4477 iter: 17 18:44:54 -5.66 -3.65 -516.960017 3 1 +1.4344 iter: 18 18:45:54 -5.61 -3.70 -516.959052 3 1 +1.4510 iter: 19 18:46:54 -5.78 -3.59 -516.958574 2 1 +1.4429 iter: 20 18:47:54 -5.95 -4.18 -516.957753 3 1 +1.4491 iter: 21 18:48:54 -6.11 -3.69 -516.957912 2 1 +1.4426 iter: 22 18:49:54 -6.77 -4.42 -516.957761 2 1 +1.4404 iter: 23 18:50:54 -6.95 -4.46 -516.957906 2 1 +1.4408 iter: 24 18:51:54 -7.09 -4.48 -516.957906 2 1 +1.4385 iter: 25 18:52:54 -7.27 -4.56 -516.957984 2 1 +1.4398 iter: 26 18:53:54 -7.55 -4.55 -516.958065 2 1 +1.4394 Converged after 26 iterations. Dipole moment: (-57.846000, -51.592108, -0.461062) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.439750) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002717) 1 O ( 0.000000, 0.000000, 0.022622) 2 O ( 0.000000, 0.000000, -0.011376) 3 O ( 0.000000, 0.000000, -0.011373) 4 O ( 0.000000, 0.000000, -0.000897) 5 O ( 0.000000, 0.000000, 0.002363) 6 O ( 0.000000, 0.000000, -0.001417) 7 O ( 0.000000, 0.000000, -0.001417) 8 O ( 0.000000, 0.000000, -0.000606) 9 O ( 0.000000, 0.000000, -0.005937) 10 O ( 0.000000, 0.000000, -0.001010) 11 O ( 0.000000, 0.000000, -0.000999) 12 O ( 0.000000, 0.000000, 0.074380) 13 O ( 0.000000, 0.000000, -0.000826) 14 O ( 0.000000, 0.000000, -0.002718) 15 O ( 0.000000, 0.000000, 0.022606) 16 O ( 0.000000, 0.000000, -0.011272) 17 O ( 0.000000, 0.000000, -0.011269) 18 O ( 0.000000, 0.000000, -0.000878) 19 O ( 0.000000, 0.000000, 0.002354) 20 O ( 0.000000, 0.000000, -0.001498) 21 O ( 0.000000, 0.000000, -0.001500) 22 O ( 0.000000, 0.000000, -0.000585) 23 O ( 0.000000, 0.000000, -0.005931) 24 O ( 0.000000, 0.000000, -0.000387) 25 O ( 0.000000, 0.000000, -0.000402) 26 O ( 0.000000, 0.000000, 0.075012) 27 O ( 0.000000, 0.000000, -0.014581) 28 O ( 0.000000, 0.000000, -0.014626) 29 O ( 0.000000, 0.000000, -0.001490) 30 O ( 0.000000, 0.000000, 0.023282) 31 O ( 0.000000, 0.000000, -0.011274) 32 O ( 0.000000, 0.000000, -0.011273) 33 O ( 0.000000, 0.000000, -0.001954) 34 O ( 0.000000, 0.000000, 0.001383) 35 O ( 0.000000, 0.000000, -0.001496) 36 O ( 0.000000, 0.000000, -0.001500) 37 O ( 0.000000, 0.000000, -0.012833) 38 O ( 0.000000, 0.000000, -0.008543) 39 O ( 0.000000, 0.000000, -0.000394) 40 O ( 0.000000, 0.000000, -0.000403) 41 O ( 0.000000, 0.000000, -0.113663) 42 O ( 0.000000, 0.000000, -0.014628) 43 O ( 0.000000, 0.000000, -0.014495) 44 O ( 0.000000, 0.000000, 0.137602) 45 O ( 0.000000, 0.000000, 0.137549) 46 O ( 0.000000, 0.000000, 0.139002) 47 Ru ( 0.000000, 0.000000, -0.175240) 48 Ru ( 0.000000, 0.000000, 0.548049) 49 Ru ( 0.000000, 0.000000, -0.077101) 50 Ru ( 0.000000, 0.000000, 0.040341) 51 Ru ( 0.000000, 0.000000, -0.028468) 52 Ru ( 0.000000, 0.000000, -0.079553) 53 Ru ( 0.000000, 0.000000, 0.031725) 54 Ru ( 0.000000, 0.000000, -0.175032) 55 Ru ( 0.000000, 0.000000, 0.577158) 56 Ru ( 0.000000, 0.000000, -0.077098) 57 Ru ( 0.000000, 0.000000, 0.048660) 58 Ru ( 0.000000, 0.000000, -0.028321) 59 Ru ( 0.000000, 0.000000, 0.066306) 60 Ru ( 0.000000, 0.000000, 0.031928) 61 Ru ( 0.000000, 0.000000, -0.175176) 62 Ru ( 0.000000, 0.000000, 0.577764) 63 Ru ( 0.000000, 0.000000, -0.108870) 64 Ru ( 0.000000, 0.000000, 0.048745) 65 Ru ( 0.000000, 0.000000, -0.063975) 66 Ru ( 0.000000, 0.000000, 0.066279) 67 Ru ( 0.000000, 0.000000, -0.287301) 68 O ( 0.000000, 0.000000, 0.013166) 69 O ( 0.000000, 0.000000, 0.013063) 70 O ( 0.000000, 0.000000, -0.000868) 71 Ni ( 0.000000, 0.000000, 0.028106) 72 Ni ( 0.000000, 0.000000, 0.028222) 73 Ni ( 0.000000, 0.000000, 0.063700) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.222606 Potential: -533.057733 External: +0.000000 XC: -384.527563 Entropy (-ST): -1.718998 Local: +24.264125 -------------------------- Free energy: -517.817564 Extrapolated: -516.958065 Dipole-layer corrected work functions: 5.655128, 7.053950 eV Spin contamination: 1.821984 electrons Fermi level: -6.35454 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50848 0.27446 -6.40093 0.20464 0 341 -6.48286 0.26100 -6.38002 0.18779 0 342 -6.41685 0.21697 -6.34871 0.16181 0 343 -6.36087 0.17194 -6.27566 0.10414 1 340 -6.45423 0.24348 -6.35996 0.17119 1 341 -6.41863 0.21832 -6.35148 0.16412 1 342 -6.35963 0.17091 -6.27613 0.10448 1 343 -6.33289 0.14869 -6.26288 0.09522 No gap Forces in eV/Ang: 0 O -0.00005 -0.00403 -0.37843 1 O 0.00015 0.01518 0.38739 2 O -0.46810 -0.00005 -0.67037 3 O 0.46817 -0.00002 -0.67032 4 O 0.00072 -0.04162 0.02562 5 O -0.00127 0.01203 0.57103 6 O -0.01115 -0.00128 -0.08574 7 O 0.01104 -0.00137 -0.08658 8 O -0.00134 0.04329 0.00934 9 O -0.00192 0.01384 0.01721 10 O 0.00481 0.00101 0.02752 11 O -0.00333 0.00121 0.02890 12 O 0.00047 0.01511 -0.00493 13 O 0.01940 0.00198 -0.01535 14 O -0.00006 0.00095 -0.37826 15 O 0.00011 -0.01462 0.38728 16 O -0.47506 0.00125 -0.67261 17 O 0.47510 0.00124 -0.67256 18 O 0.00013 0.04984 0.01756 19 O -0.00139 -0.02938 0.57356 20 O -0.03200 -0.00105 -0.06080 21 O 0.03181 -0.00074 -0.06143 22 O -0.00091 -0.03930 0.01520 23 O -0.00387 -0.02094 0.02100 24 O -0.00901 0.00407 0.00013 25 O 0.00885 0.00126 0.00214 26 O -0.00052 -0.02034 -0.00304 27 O -0.01757 -0.06396 0.05561 28 O 0.02328 -0.05856 0.04884 29 O -0.00002 -0.00097 -0.38836 30 O -0.00002 -0.00016 0.32857 31 O -0.47518 -0.00125 -0.67260 32 O 0.47517 -0.00127 -0.67258 33 O -0.00165 -0.00285 0.06540 34 O -0.00094 -0.00800 0.55559 35 O -0.03109 -0.00211 -0.06267 36 O 0.03110 -0.00222 -0.06309 37 O -0.00114 -0.00238 -0.04878 38 O 0.00044 -0.00226 -0.10283 39 O -0.00965 -0.00700 0.00403 40 O 0.00910 -0.00435 0.00595 41 O -0.00105 0.00462 -0.06615 42 O -0.02016 0.06628 0.05170 43 O 0.02569 0.06254 0.04809 44 O 0.00000 0.00410 1.50427 45 O 0.00003 -0.00341 1.50413 46 O 0.00002 0.00032 1.48095 47 Ru 0.00000 -0.00250 1.65837 48 Ru -0.00020 0.00012 -2.44511 49 Ru -0.00045 0.02410 0.17438 50 Ru 0.00036 0.00169 -0.27061 51 Ru 0.00203 -0.01775 -0.05345 52 Ru 0.00042 0.00230 -0.03364 53 Ru -0.00012 0.01331 -0.01424 54 Ru 0.00004 0.00232 1.65822 55 Ru -0.00014 0.02368 -2.43359 56 Ru -0.00032 -0.03137 0.17952 57 Ru 0.00046 0.01265 -0.27734 58 Ru 0.00203 0.02038 -0.05154 59 Ru -0.00008 -0.00249 0.02664 60 Ru -0.00138 -0.00885 -0.01400 61 Ru 0.00000 0.00001 1.66762 62 Ru -0.00006 -0.02367 -2.43423 63 Ru 0.00013 -0.00092 0.25141 64 Ru 0.00022 -0.00890 -0.27695 65 Ru 0.00039 -0.00073 -0.02145 66 Ru 0.00031 -0.00444 0.02572 67 Ru 0.00103 -0.00087 0.11197 68 O -0.00973 -0.09248 0.02187 69 O -0.00461 0.09258 0.01650 70 O -0.01198 -0.00183 -0.00636 71 Ni 0.00300 -0.03872 0.03918 72 Ni 0.00130 0.03652 0.04330 73 Ni 0.00616 0.00039 0.04090 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197433 0.020513 20.153356 ( 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 -0.000646 -0.007630 23.349500 ( 0.0000, 0.0000, 0.0000) 9 O 3.197085 -0.003648 22.672364 ( 0.0000, 0.0000, 0.0000) 10 O 1.245566 1.551012 21.417163 ( 0.0000, 0.0000, 0.0000) 11 O 5.148626 1.550920 21.417331 ( 0.0000, 0.0000, 0.0000) 12 O -0.001784 0.009906 25.735830 ( 0.0000, 0.0000, 0.0000) 13 O 4.410003 1.553337 24.612018 ( 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 3.197506 3.083358 20.153789 ( 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 -0.000459 3.112286 23.349516 ( 0.0000, 0.0000, 0.0000) 23 O 3.196736 3.109776 22.672798 ( 0.0000, 0.0000, 0.0000) 24 O 1.242985 4.656353 21.408319 ( 0.0000, 0.0000, 0.0000) 25 O 5.151273 4.656202 21.408298 ( 0.0000, 0.0000, 0.0000) 26 O -0.001004 3.094477 25.735566 ( 0.0000, 0.0000, 0.0000) 27 O 4.405079 4.663656 24.669834 ( 0.0000, 0.0000, 0.0000) 28 O 1.987103 4.664715 24.670345 ( 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 3.197826 6.215991 20.141970 ( 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 -0.001652 6.216145 23.362532 ( 0.0000, 0.0000, 0.0000) 38 O 3.197123 6.216219 22.584380 ( 0.0000, 0.0000, 0.0000) 39 O 1.242672 7.773690 21.408263 ( 0.0000, 0.0000, 0.0000) 40 O 5.151611 7.773644 21.408227 ( 0.0000, 0.0000, 0.0000) 41 O -0.000558 6.215940 25.753256 ( 0.0000, 0.0000, 0.0000) 42 O 4.405039 7.768505 24.670863 ( 0.0000, 0.0000, 0.0000) 43 O 1.987242 7.769310 24.670752 ( 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 -0.000651 -0.001916 21.459212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197005 1.552306 21.453569 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195523 -0.002976 24.958783 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000649 3.105717 21.459016 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197181 4.616655 21.400904 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195718 3.110055 24.956883 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000562 6.215122 21.453382 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197245 7.814346 21.400655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196165 6.216716 24.419774 ( 0.0000, 0.0000, 0.0000) 68 O 3.189378 3.067175 26.635757 ( 0.0000, 0.0000, 0.0000) 69 O 3.197279 0.039903 26.637536 ( 0.0000, 0.0000, 0.0000) 70 O 1.979736 1.551479 24.607119 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001519 7.780752 24.598445 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001147 4.651707 24.598024 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001957 1.552643 24.583985 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:56:09 -2.86 +inf -516.979863 3 1 +1.4577 iter: 2 18:57:09 -3.12 -2.88 -518.166910 4 1 +0.9321 iter: 3 18:58:09 -3.18 -2.06 -516.985512 3 1 +1.3804 iter: 4 18:59:09 -3.72 -2.70 -517.141208 3 1 +1.2127 iter: 5 19:00:08 -3.95 -2.47 -517.041359 2 1 +1.2495 iter: 6 19:01:08 -3.98 -2.61 -516.940152 3 1 +1.2878 iter: 7 19:02:08 -4.02 -3.01 -516.941410 3 1 +1.2949 iter: 8 19:03:07 -4.14 -2.81 -516.947471 3 1 +1.2849 iter: 9 19:04:07 -4.04 -3.05 -516.981716 3 1 +1.4403 iter: 10 19:05:07 -3.95 -2.84 -516.962039 3 1 +1.4194 iter: 11 19:06:07 -4.14 -3.41 -516.964388 3 1 +1.4385 iter: 12 19:07:07 -4.44 -3.58 -516.961575 2 1 +1.4480 iter: 13 19:08:07 -4.96 -3.45 -516.961443 2 1 +1.4443 iter: 14 19:09:07 -5.22 -3.56 -516.961320 2 1 +1.4520 iter: 15 19:10:07 -5.29 -3.48 -516.960626 3 1 +1.4431 iter: 16 19:11:07 -5.50 -3.73 -516.962056 3 1 +1.4029 iter: 17 19:12:07 -5.57 -3.38 -516.960376 3 1 +1.4151 iter: 18 19:13:07 -5.78 -3.85 -516.959876 3 1 +1.4353 iter: 19 19:14:07 -6.09 -3.53 -516.960175 2 1 +1.4313 iter: 20 19:15:07 -6.62 -3.82 -516.959920 2 1 +1.4295 iter: 21 19:16:06 -6.39 -3.81 -516.959803 2 1 +1.4201 iter: 22 19:17:06 -6.25 -4.08 -516.960100 2 1 +1.4199 iter: 23 19:18:06 -6.39 -4.02 -516.960255 3 1 +1.4122 iter: 24 19:19:06 -6.28 -3.89 -516.959642 2 1 +1.4249 iter: 25 19:20:06 -6.33 -3.80 -516.959924 2 1 +1.4208 iter: 26 19:21:06 -6.30 -4.31 -516.959583 2 1 +1.4177 iter: 27 19:22:05 -6.73 -4.46 -516.959799 2 1 +1.4151 iter: 28 19:23:05 -7.48 -4.67 -516.959799 2 1 +1.4145 Converged after 28 iterations. Dipole moment: (-57.974177, -52.609807, -0.459423) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.418188) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002822) 1 O ( 0.000000, 0.000000, 0.022778) 2 O ( 0.000000, 0.000000, -0.011536) 3 O ( 0.000000, 0.000000, -0.011535) 4 O ( 0.000000, 0.000000, -0.000984) 5 O ( 0.000000, 0.000000, 0.002455) 6 O ( 0.000000, 0.000000, -0.001405) 7 O ( 0.000000, 0.000000, -0.001405) 8 O ( 0.000000, 0.000000, -0.000353) 9 O ( 0.000000, 0.000000, -0.006163) 10 O ( 0.000000, 0.000000, -0.001031) 11 O ( 0.000000, 0.000000, -0.001021) 12 O ( 0.000000, 0.000000, 0.072841) 13 O ( 0.000000, 0.000000, -0.000779) 14 O ( 0.000000, 0.000000, -0.002825) 15 O ( 0.000000, 0.000000, 0.022756) 16 O ( 0.000000, 0.000000, -0.011468) 17 O ( 0.000000, 0.000000, -0.011465) 18 O ( 0.000000, 0.000000, -0.001003) 19 O ( 0.000000, 0.000000, 0.002449) 20 O ( 0.000000, 0.000000, -0.001500) 21 O ( 0.000000, 0.000000, -0.001500) 22 O ( 0.000000, 0.000000, -0.000308) 23 O ( 0.000000, 0.000000, -0.006133) 24 O ( 0.000000, 0.000000, -0.000382) 25 O ( 0.000000, 0.000000, -0.000395) 26 O ( 0.000000, 0.000000, 0.073654) 27 O ( 0.000000, 0.000000, -0.014096) 28 O ( 0.000000, 0.000000, -0.014152) 29 O ( 0.000000, 0.000000, -0.001607) 30 O ( 0.000000, 0.000000, 0.023456) 31 O ( 0.000000, 0.000000, -0.011468) 32 O ( 0.000000, 0.000000, -0.011468) 33 O ( 0.000000, 0.000000, -0.002092) 34 O ( 0.000000, 0.000000, 0.001340) 35 O ( 0.000000, 0.000000, -0.001501) 36 O ( 0.000000, 0.000000, -0.001502) 37 O ( 0.000000, 0.000000, -0.013541) 38 O ( 0.000000, 0.000000, -0.008581) 39 O ( 0.000000, 0.000000, -0.000392) 40 O ( 0.000000, 0.000000, -0.000400) 41 O ( 0.000000, 0.000000, -0.126374) 42 O ( 0.000000, 0.000000, -0.014157) 43 O ( 0.000000, 0.000000, -0.014072) 44 O ( 0.000000, 0.000000, 0.138387) 45 O ( 0.000000, 0.000000, 0.138383) 46 O ( 0.000000, 0.000000, 0.140026) 47 Ru ( 0.000000, 0.000000, -0.176814) 48 Ru ( 0.000000, 0.000000, 0.549527) 49 Ru ( 0.000000, 0.000000, -0.076897) 50 Ru ( 0.000000, 0.000000, 0.040336) 51 Ru ( 0.000000, 0.000000, -0.027737) 52 Ru ( 0.000000, 0.000000, -0.084715) 53 Ru ( 0.000000, 0.000000, 0.031923) 54 Ru ( 0.000000, 0.000000, -0.176656) 55 Ru ( 0.000000, 0.000000, 0.581355) 56 Ru ( 0.000000, 0.000000, -0.076873) 57 Ru ( 0.000000, 0.000000, 0.048847) 58 Ru ( 0.000000, 0.000000, -0.027606) 59 Ru ( 0.000000, 0.000000, 0.065956) 60 Ru ( 0.000000, 0.000000, 0.032213) 61 Ru ( 0.000000, 0.000000, -0.177929) 62 Ru ( 0.000000, 0.000000, 0.581705) 63 Ru ( 0.000000, 0.000000, -0.110039) 64 Ru ( 0.000000, 0.000000, 0.048942) 65 Ru ( 0.000000, 0.000000, -0.063826) 66 Ru ( 0.000000, 0.000000, 0.066050) 67 Ru ( 0.000000, 0.000000, -0.278270) 68 O ( 0.000000, 0.000000, 0.013579) 69 O ( 0.000000, 0.000000, 0.013424) 70 O ( 0.000000, 0.000000, -0.000836) 71 Ni ( 0.000000, 0.000000, 0.024810) 72 Ni ( 0.000000, 0.000000, 0.025008) 73 Ni ( 0.000000, 0.000000, 0.061443) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.166248 Potential: -533.039838 External: +0.000000 XC: -384.496107 Entropy (-ST): -1.718167 Local: +24.268981 -------------------------- Free energy: -517.818883 Extrapolated: -516.959799 Dipole-layer corrected work functions: 5.654932, 7.048783 eV Spin contamination: 1.847033 electrons Fermi level: -6.35186 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50570 0.27441 -6.39932 0.20549 0 341 -6.47461 0.25780 -6.37713 0.18762 0 342 -6.41296 0.21606 -6.34546 0.16134 0 343 -6.35736 0.17125 -6.27263 0.10389 1 340 -6.45027 0.24264 -6.35957 0.17309 1 341 -6.41630 0.21859 -6.34922 0.16447 1 342 -6.35666 0.17067 -6.27400 0.10487 1 343 -6.32980 0.14836 -6.25956 0.09478 No gap Forces in eV/Ang: 0 O -0.00002 -0.00361 -0.37818 1 O 0.00011 0.01563 0.38499 2 O -0.46799 -0.00002 -0.67059 3 O 0.46806 0.00000 -0.67056 4 O 0.00022 -0.04838 0.01455 5 O -0.00118 0.01465 0.56334 6 O -0.01056 -0.00167 -0.08749 7 O 0.01050 -0.00168 -0.08799 8 O -0.00336 0.04782 -0.00740 9 O -0.00216 0.01448 0.02534 10 O 0.00256 0.00054 0.02649 11 O -0.00067 0.00099 0.02702 12 O -0.00033 0.01566 -0.00947 13 O 0.03303 0.00369 -0.03318 14 O -0.00003 0.00057 -0.37804 15 O 0.00004 -0.01521 0.38529 16 O -0.47533 0.00141 -0.67293 17 O 0.47535 0.00139 -0.67292 18 O -0.00094 0.06426 0.00903 19 O -0.00121 -0.03243 0.56529 20 O -0.03147 -0.00170 -0.06164 21 O 0.03135 -0.00122 -0.06168 22 O -0.00203 -0.04288 -0.00501 23 O -0.00416 -0.02592 0.02937 24 O -0.00384 0.00420 0.01054 25 O 0.00380 0.00159 0.01209 26 O -0.00165 -0.02200 -0.00856 27 O -0.03471 -0.02724 0.05519 28 O 0.04364 -0.02456 0.04147 29 O 0.00002 -0.00108 -0.38758 30 O -0.00017 0.00009 0.32766 31 O -0.47542 -0.00143 -0.67287 32 O 0.47539 -0.00144 -0.67289 33 O -0.00356 -0.00114 0.06498 34 O -0.00078 -0.00818 0.53726 35 O -0.03090 -0.00156 -0.06304 36 O 0.03098 -0.00190 -0.06293 37 O 0.00044 -0.00198 -0.03783 38 O 0.00001 -0.00418 -0.06089 39 O -0.00369 -0.00776 0.01208 40 O 0.00378 -0.00497 0.01314 41 O -0.00165 0.00259 -0.03426 42 O -0.03550 0.03654 0.05245 43 O 0.04338 0.02906 0.04529 44 O -0.00001 0.00387 1.50464 45 O 0.00002 -0.00306 1.50459 46 O 0.00004 0.00031 1.48078 47 Ru -0.00001 -0.00241 1.65767 48 Ru -0.00015 -0.00001 -2.44364 49 Ru -0.00038 0.02426 0.16934 50 Ru 0.00032 0.00162 -0.27245 51 Ru 0.00139 0.00563 -0.03809 52 Ru 0.00030 0.00154 0.00598 53 Ru -0.00234 0.02971 -0.01356 54 Ru 0.00003 0.00224 1.65761 55 Ru -0.00006 0.02384 -2.43432 56 Ru -0.00012 -0.03143 0.17203 57 Ru 0.00037 0.01195 -0.28347 58 Ru 0.00140 -0.00276 -0.03321 59 Ru -0.00122 -0.00211 0.02316 60 Ru -0.00452 -0.03254 -0.00631 61 Ru -0.00001 -0.00001 1.66670 62 Ru 0.00001 -0.02372 -2.43447 63 Ru 0.00050 -0.00189 0.24528 64 Ru 0.00013 -0.00802 -0.28296 65 Ru -0.00017 -0.00094 0.01159 66 Ru -0.00073 -0.00217 0.02374 67 Ru 0.00156 -0.00125 0.14021 68 O -0.01601 -0.00630 -0.02153 69 O -0.00533 -0.00280 -0.01772 70 O -0.02003 -0.00328 -0.01588 71 Ni 0.00123 -0.04811 0.01065 72 Ni -0.00105 0.04441 0.01638 73 Ni 0.00324 -0.00099 0.09792 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197425 0.018683 20.154393 ( 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 -0.000752 -0.006314 23.349962 ( 0.0000, 0.0000, 0.0000) 9 O 3.197003 -0.003215 22.674012 ( 0.0000, 0.0000, 0.0000) 10 O 1.245927 1.551023 21.417950 ( 0.0000, 0.0000, 0.0000) 11 O 5.148266 1.550949 21.418113 ( 0.0000, 0.0000, 0.0000) 12 O -0.001934 0.009210 25.736443 ( 0.0000, 0.0000, 0.0000) 13 O 4.410833 1.553407 24.611507 ( 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 3.197461 3.085483 20.154651 ( 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 -0.000530 3.111002 23.350052 ( 0.0000, 0.0000, 0.0000) 23 O 3.196603 3.109181 22.674406 ( 0.0000, 0.0000, 0.0000) 24 O 1.242794 4.656436 21.408892 ( 0.0000, 0.0000, 0.0000) 25 O 5.151418 4.656213 21.408910 ( 0.0000, 0.0000, 0.0000) 26 O -0.001226 3.095145 25.736209 ( 0.0000, 0.0000, 0.0000) 27 O 4.405019 4.662503 24.670609 ( 0.0000, 0.0000, 0.0000) 28 O 1.987129 4.663636 24.670759 ( 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 3.197692 6.215964 20.144750 ( 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 -0.001696 6.216062 23.361296 ( 0.0000, 0.0000, 0.0000) 38 O 3.197100 6.216175 22.584659 ( 0.0000, 0.0000, 0.0000) 39 O 1.242499 7.773611 21.408899 ( 0.0000, 0.0000, 0.0000) 40 O 5.151753 7.773639 21.408892 ( 0.0000, 0.0000, 0.0000) 41 O -0.000684 6.216001 25.751327 ( 0.0000, 0.0000, 0.0000) 42 O 4.404954 7.769611 24.671664 ( 0.0000, 0.0000, 0.0000) 43 O 1.987347 7.770298 24.671429 ( 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 -0.000629 -0.001948 21.458652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197002 1.552363 21.453108 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195474 -0.002597 24.956802 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000633 3.105840 21.458509 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197133 4.616870 21.402675 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195620 3.109622 24.954993 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000593 6.215129 21.452845 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197221 7.814066 21.402452 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196161 6.216631 24.422997 ( 0.0000, 0.0000, 0.0000) 68 O 3.189086 3.069314 26.633839 ( 0.0000, 0.0000, 0.0000) 69 O 3.197218 0.037792 26.635648 ( 0.0000, 0.0000, 0.0000) 70 O 1.978975 1.551387 24.607208 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001539 7.780130 24.599107 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001227 4.652215 24.598749 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001913 1.552632 24.585400 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:25:21 -3.52 +inf -517.045275 3 1 +1.2519 iter: 2 19:26:21 -2.62 -2.64 -527.425369 3 1 +0.9776 iter: 3 19:27:21 -2.67 -1.58 -516.953923 3 1 +1.1789 iter: 4 19:28:21 -3.61 -3.03 -516.963300 3 1 +1.3313 iter: 5 19:29:21 -4.00 -3.37 -516.962589 3 1 +1.3649 iter: 6 19:30:21 -4.46 -3.50 -516.964557 3 1 +1.4000 iter: 7 19:31:21 -4.65 -3.48 -516.962260 3 1 +1.3817 iter: 8 19:32:21 -5.27 -3.56 -516.961024 2 1 +1.4014 iter: 9 19:33:21 -5.59 -3.73 -516.961801 2 1 +1.3952 iter: 10 19:34:21 -5.92 -3.93 -516.961414 2 1 +1.3971 iter: 11 19:35:21 -6.10 -4.24 -516.961286 2 1 +1.3986 iter: 12 19:36:21 -6.64 -4.31 -516.961170 2 1 +1.4004 iter: 13 19:37:20 -6.78 -4.12 -516.961335 2 1 +1.3987 iter: 14 19:38:20 -6.58 -4.40 -516.961358 2 1 +1.3871 iter: 15 19:39:20 -6.71 -3.89 -516.961044 2 1 +1.3890 iter: 16 19:40:19 -7.08 -4.22 -516.961025 2 1 +1.3903 iter: 17 19:41:19 -7.35 -4.33 -516.960913 1 1 +1.3912 iter: 18 19:42:19 -7.29 -4.50 -516.960957 2 1 +1.3901 iter: 19 19:43:18 -7.22 -4.35 -516.961073 2 1 +1.3937 iter: 20 19:44:18 -7.20 -4.47 -516.961152 2 1 +1.3926 iter: 21 19:45:18 -7.56 -4.72 -516.961086 2 1 +1.3926 Converged after 21 iterations. Dipole moment: (-57.932327, -52.442381, -0.459986) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.395191) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002899) 1 O ( 0.000000, 0.000000, 0.022861) 2 O ( 0.000000, 0.000000, -0.011551) 3 O ( 0.000000, 0.000000, -0.011550) 4 O ( 0.000000, 0.000000, -0.000987) 5 O ( 0.000000, 0.000000, 0.002479) 6 O ( 0.000000, 0.000000, -0.001407) 7 O ( 0.000000, 0.000000, -0.001407) 8 O ( 0.000000, 0.000000, -0.000589) 9 O ( 0.000000, 0.000000, -0.006100) 10 O ( 0.000000, 0.000000, -0.000996) 11 O ( 0.000000, 0.000000, -0.000986) 12 O ( 0.000000, 0.000000, 0.066889) 13 O ( 0.000000, 0.000000, -0.000828) 14 O ( 0.000000, 0.000000, -0.002904) 15 O ( 0.000000, 0.000000, 0.022843) 16 O ( 0.000000, 0.000000, -0.011518) 17 O ( 0.000000, 0.000000, -0.011515) 18 O ( 0.000000, 0.000000, -0.001017) 19 O ( 0.000000, 0.000000, 0.002474) 20 O ( 0.000000, 0.000000, -0.001514) 21 O ( 0.000000, 0.000000, -0.001515) 22 O ( 0.000000, 0.000000, -0.000540) 23 O ( 0.000000, 0.000000, -0.006067) 24 O ( 0.000000, 0.000000, -0.000387) 25 O ( 0.000000, 0.000000, -0.000398) 26 O ( 0.000000, 0.000000, 0.067686) 27 O ( 0.000000, 0.000000, -0.013777) 28 O ( 0.000000, 0.000000, -0.013852) 29 O ( 0.000000, 0.000000, -0.001714) 30 O ( 0.000000, 0.000000, 0.023530) 31 O ( 0.000000, 0.000000, -0.011516) 32 O ( 0.000000, 0.000000, -0.011517) 33 O ( 0.000000, 0.000000, -0.002100) 34 O ( 0.000000, 0.000000, 0.001449) 35 O ( 0.000000, 0.000000, -0.001516) 36 O ( 0.000000, 0.000000, -0.001518) 37 O ( 0.000000, 0.000000, -0.013404) 38 O ( 0.000000, 0.000000, -0.008412) 39 O ( 0.000000, 0.000000, -0.000396) 40 O ( 0.000000, 0.000000, -0.000402) 41 O ( 0.000000, 0.000000, -0.123779) 42 O ( 0.000000, 0.000000, -0.013844) 43 O ( 0.000000, 0.000000, -0.013772) 44 O ( 0.000000, 0.000000, 0.138044) 45 O ( 0.000000, 0.000000, 0.138062) 46 O ( 0.000000, 0.000000, 0.139669) 47 Ru ( 0.000000, 0.000000, -0.177029) 48 Ru ( 0.000000, 0.000000, 0.548751) 49 Ru ( 0.000000, 0.000000, -0.076609) 50 Ru ( 0.000000, 0.000000, 0.040352) 51 Ru ( 0.000000, 0.000000, -0.027014) 52 Ru ( 0.000000, 0.000000, -0.086897) 53 Ru ( 0.000000, 0.000000, 0.030743) 54 Ru ( 0.000000, 0.000000, -0.176934) 55 Ru ( 0.000000, 0.000000, 0.581417) 56 Ru ( 0.000000, 0.000000, -0.076566) 57 Ru ( 0.000000, 0.000000, 0.048845) 58 Ru ( 0.000000, 0.000000, -0.026902) 59 Ru ( 0.000000, 0.000000, 0.065435) 60 Ru ( 0.000000, 0.000000, 0.031039) 61 Ru ( 0.000000, 0.000000, -0.179245) 62 Ru ( 0.000000, 0.000000, 0.581582) 63 Ru ( 0.000000, 0.000000, -0.110729) 64 Ru ( 0.000000, 0.000000, 0.048945) 65 Ru ( 0.000000, 0.000000, -0.062852) 66 Ru ( 0.000000, 0.000000, 0.065591) 67 Ru ( 0.000000, 0.000000, -0.273684) 68 O ( 0.000000, 0.000000, 0.012673) 69 O ( 0.000000, 0.000000, 0.012519) 70 O ( 0.000000, 0.000000, -0.000880) 71 Ni ( 0.000000, 0.000000, 0.022405) 72 Ni ( 0.000000, 0.000000, 0.022646) 73 Ni ( 0.000000, 0.000000, 0.057973) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.820334 Potential: -532.722257 External: +0.000000 XC: -384.468460 Entropy (-ST): -1.718683 Local: +24.268638 -------------------------- Free energy: -517.820428 Extrapolated: -516.961086 Dipole-layer corrected work functions: 5.654781, 7.050340 eV Spin contamination: 1.840092 electrons Fermi level: -6.35256 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50616 0.27429 -6.40146 0.20662 0 341 -6.47441 0.25726 -6.37850 0.18816 0 342 -6.41375 0.21612 -6.34536 0.16067 0 343 -6.35824 0.17140 -6.27347 0.10399 1 340 -6.44999 0.24199 -6.36205 0.17456 1 341 -6.41626 0.21802 -6.35020 0.16470 1 342 -6.35727 0.17059 -6.27488 0.10500 1 343 -6.33018 0.14809 -6.26083 0.09517 No gap Forces in eV/Ang: 0 O -0.00003 -0.00337 -0.37821 1 O 0.00011 0.01528 0.38639 2 O -0.46849 -0.00002 -0.67026 3 O 0.46855 0.00001 -0.67023 4 O 0.00043 -0.03610 0.01165 5 O -0.00119 0.01461 0.56588 6 O -0.01313 -0.00158 -0.08162 7 O 0.01304 -0.00166 -0.08223 8 O -0.00112 0.03387 -0.00495 9 O -0.00216 0.00928 0.01639 10 O 0.00303 0.00027 0.00860 11 O -0.00131 0.00082 0.00882 12 O 0.00080 0.01203 -0.00050 13 O 0.02317 0.00217 -0.02552 14 O -0.00005 0.00041 -0.37809 15 O 0.00007 -0.01479 0.38663 16 O -0.47594 0.00138 -0.67246 17 O 0.47596 0.00137 -0.67244 18 O -0.00057 0.03742 0.00417 19 O -0.00126 -0.03235 0.56813 20 O -0.03222 0.00046 -0.06011 21 O 0.03209 0.00077 -0.06056 22 O -0.00031 -0.02919 -0.00544 23 O -0.00364 -0.01681 0.02070 24 O -0.00219 0.00118 0.00625 25 O 0.00120 -0.00059 0.00772 26 O -0.00028 -0.01835 -0.00026 27 O -0.03023 -0.00731 0.04476 28 O 0.03547 -0.00610 0.03178 29 O 0.00001 -0.00111 -0.38811 30 O -0.00008 0.00015 0.33074 31 O -0.47600 -0.00141 -0.67240 32 O 0.47598 -0.00142 -0.67241 33 O -0.00222 -0.00283 0.03929 34 O -0.00119 -0.00804 0.53785 35 O -0.03189 -0.00352 -0.06109 36 O 0.03197 -0.00363 -0.06130 37 O 0.00194 -0.00072 -0.01992 38 O 0.00073 -0.00344 0.00702 39 O -0.00189 -0.00424 0.00773 40 O 0.00158 -0.00236 0.00872 41 O 0.00058 0.00071 0.01013 42 O -0.02963 0.01619 0.04126 43 O 0.03507 0.00949 0.03349 44 O 0.00000 0.00327 1.50301 45 O 0.00003 -0.00249 1.50296 46 O 0.00003 0.00029 1.47921 47 Ru -0.00001 -0.00224 1.65941 48 Ru -0.00016 -0.00004 -2.44212 49 Ru -0.00032 0.02158 0.17947 50 Ru 0.00030 0.00169 -0.27495 51 Ru 0.00096 0.01236 -0.01747 52 Ru 0.00042 -0.00010 0.02081 53 Ru -0.00007 0.04358 0.00944 54 Ru 0.00003 0.00210 1.65935 55 Ru -0.00009 0.02321 -2.43200 56 Ru -0.00008 -0.02869 0.18086 57 Ru 0.00028 0.01166 -0.28404 58 Ru 0.00100 -0.01159 -0.01399 59 Ru -0.00028 -0.01327 0.01914 60 Ru -0.00215 -0.04626 0.01019 61 Ru -0.00001 -0.00003 1.66813 62 Ru -0.00001 -0.02313 -2.43202 63 Ru 0.00049 -0.00198 0.27553 64 Ru 0.00007 -0.00776 -0.28363 65 Ru -0.00050 -0.00050 0.01105 66 Ru -0.00006 0.01108 0.01930 67 Ru 0.00186 0.00115 0.07924 68 O -0.01344 -0.01554 -0.00921 69 O -0.00509 0.00967 -0.01133 70 O -0.01745 -0.00275 -0.01400 71 Ni 0.00123 -0.01531 -0.01570 72 Ni -0.00017 0.01343 -0.01052 73 Ni 0.00255 -0.00096 0.07702 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197442 0.016088 20.155756 ( 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 -0.000841 -0.004464 23.350458 ( 0.0000, 0.0000, 0.0000) 9 O 3.196877 -0.002607 22.675745 ( 0.0000, 0.0000, 0.0000) 10 O 1.246371 1.551048 21.418754 ( 0.0000, 0.0000, 0.0000) 11 O 5.147876 1.551003 21.418932 ( 0.0000, 0.0000, 0.0000) 12 O -0.002038 0.009010 25.737328 ( 0.0000, 0.0000, 0.0000) 13 O 4.412025 1.553509 24.610692 ( 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 3.197426 3.088223 20.155615 ( 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 -0.000581 3.109275 23.350627 ( 0.0000, 0.0000, 0.0000) 23 O 3.196381 3.108300 22.676283 ( 0.0000, 0.0000, 0.0000) 24 O 1.242522 4.656518 21.409327 ( 0.0000, 0.0000, 0.0000) 25 O 5.151626 4.656181 21.409422 ( 0.0000, 0.0000, 0.0000) 26 O -0.001418 3.095184 25.737133 ( 0.0000, 0.0000, 0.0000) 27 O 4.404523 4.660980 24.672459 ( 0.0000, 0.0000, 0.0000) 28 O 1.987671 4.662236 24.672002 ( 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 3.197553 6.215832 20.148300 ( 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 -0.001705 6.215963 23.359529 ( 0.0000, 0.0000, 0.0000) 38 O 3.197097 6.216067 22.585656 ( 0.0000, 0.0000, 0.0000) 39 O 1.242242 7.773455 21.409449 ( 0.0000, 0.0000, 0.0000) 40 O 5.151978 7.773598 21.409506 ( 0.0000, 0.0000, 0.0000) 41 O -0.000762 6.216101 25.749567 ( 0.0000, 0.0000, 0.0000) 42 O 4.404444 7.771263 24.673424 ( 0.0000, 0.0000, 0.0000) 43 O 1.987985 7.771698 24.672879 ( 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 -0.000575 -0.001811 21.457819 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197021 1.552421 21.452853 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195485 -0.001169 24.955495 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000583 3.105790 21.457780 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197104 4.616737 21.404998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195543 3.108173 24.953738 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000627 6.215118 21.452099 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197215 7.814036 21.404771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196217 6.216608 24.427523 ( 0.0000, 0.0000, 0.0000) 68 O 3.188488 3.069816 26.632338 ( 0.0000, 0.0000, 0.0000) 69 O 3.197022 0.037108 26.634069 ( 0.0000, 0.0000, 0.0000) 70 O 1.977950 1.551269 24.607119 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001497 7.779779 24.599450 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001266 4.652449 24.599272 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001764 1.552609 24.587664 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:47:33 -3.34 +inf -517.097693 3 1 +1.2023 iter: 2 19:48:34 -2.40 -2.54 -533.906434 3 1 +0.6412 iter: 3 19:49:34 -2.44 -1.48 -517.034940 4 1 +0.9314 iter: 4 19:50:34 -3.36 -2.61 -516.991564 3 1 +1.2942 iter: 5 19:51:34 -3.83 -2.84 -516.969000 3 1 +1.3510 iter: 6 19:52:34 -4.23 -3.28 -516.967592 3 1 +1.3807 iter: 7 19:53:34 -4.48 -3.35 -516.962437 3 1 +1.3792 iter: 8 19:54:35 -5.04 -3.73 -516.962224 2 1 +1.3845 iter: 9 19:55:35 -5.04 -3.75 -516.968847 2 1 +1.3412 iter: 10 19:56:35 -5.22 -3.21 -516.961523 3 1 +1.3677 iter: 11 19:57:35 -5.75 -4.01 -516.961824 2 1 +1.3731 iter: 12 19:58:34 -6.21 -4.06 -516.962366 2 1 +1.3790 iter: 13 19:59:34 -6.49 -4.02 -516.962141 2 1 +1.3806 iter: 14 20:00:34 -6.49 -4.01 -516.962134 2 1 +1.3761 iter: 15 20:01:34 -6.38 -4.26 -516.962014 2 1 +1.3684 iter: 16 20:02:34 -6.62 -4.00 -516.961638 2 1 +1.3746 iter: 17 20:03:34 -6.94 -4.22 -516.962152 2 1 +1.3711 iter: 18 20:04:34 -7.19 -4.20 -516.961907 2 1 +1.3710 iter: 19 20:05:34 -7.43 -4.40 -516.961921 2 1 +1.3727 Converged after 19 iterations. Dipole moment: (-57.909747, -52.482431, -0.460107) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.373979) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002933) 1 O ( 0.000000, 0.000000, 0.022816) 2 O ( 0.000000, 0.000000, -0.011511) 3 O ( 0.000000, 0.000000, -0.011510) 4 O ( 0.000000, 0.000000, -0.000914) 5 O ( 0.000000, 0.000000, 0.002481) 6 O ( 0.000000, 0.000000, -0.001425) 7 O ( 0.000000, 0.000000, -0.001426) 8 O ( 0.000000, 0.000000, -0.000769) 9 O ( 0.000000, 0.000000, -0.005929) 10 O ( 0.000000, 0.000000, -0.000969) 11 O ( 0.000000, 0.000000, -0.000961) 12 O ( 0.000000, 0.000000, 0.062669) 13 O ( 0.000000, 0.000000, -0.000848) 14 O ( 0.000000, 0.000000, -0.002939) 15 O ( 0.000000, 0.000000, 0.022804) 16 O ( 0.000000, 0.000000, -0.011506) 17 O ( 0.000000, 0.000000, -0.011504) 18 O ( 0.000000, 0.000000, -0.000954) 19 O ( 0.000000, 0.000000, 0.002478) 20 O ( 0.000000, 0.000000, -0.001533) 21 O ( 0.000000, 0.000000, -0.001533) 22 O ( 0.000000, 0.000000, -0.000717) 23 O ( 0.000000, 0.000000, -0.005898) 24 O ( 0.000000, 0.000000, -0.000390) 25 O ( 0.000000, 0.000000, -0.000398) 26 O ( 0.000000, 0.000000, 0.063452) 27 O ( 0.000000, 0.000000, -0.013647) 28 O ( 0.000000, 0.000000, -0.013755) 29 O ( 0.000000, 0.000000, -0.001787) 30 O ( 0.000000, 0.000000, 0.023448) 31 O ( 0.000000, 0.000000, -0.011504) 32 O ( 0.000000, 0.000000, -0.011505) 33 O ( 0.000000, 0.000000, -0.002011) 34 O ( 0.000000, 0.000000, 0.001502) 35 O ( 0.000000, 0.000000, -0.001536) 36 O ( 0.000000, 0.000000, -0.001537) 37 O ( 0.000000, 0.000000, -0.013253) 38 O ( 0.000000, 0.000000, -0.008208) 39 O ( 0.000000, 0.000000, -0.000398) 40 O ( 0.000000, 0.000000, -0.000402) 41 O ( 0.000000, 0.000000, -0.121990) 42 O ( 0.000000, 0.000000, -0.013719) 43 O ( 0.000000, 0.000000, -0.013662) 44 O ( 0.000000, 0.000000, 0.137657) 45 O ( 0.000000, 0.000000, 0.137690) 46 O ( 0.000000, 0.000000, 0.139112) 47 Ru ( 0.000000, 0.000000, -0.176557) 48 Ru ( 0.000000, 0.000000, 0.547997) 49 Ru ( 0.000000, 0.000000, -0.076448) 50 Ru ( 0.000000, 0.000000, 0.040219) 51 Ru ( 0.000000, 0.000000, -0.026446) 52 Ru ( 0.000000, 0.000000, -0.086196) 53 Ru ( 0.000000, 0.000000, 0.029831) 54 Ru ( 0.000000, 0.000000, -0.176519) 55 Ru ( 0.000000, 0.000000, 0.579969) 56 Ru ( 0.000000, 0.000000, -0.076379) 57 Ru ( 0.000000, 0.000000, 0.048680) 58 Ru ( 0.000000, 0.000000, -0.026347) 59 Ru ( 0.000000, 0.000000, 0.064812) 60 Ru ( 0.000000, 0.000000, 0.030133) 61 Ru ( 0.000000, 0.000000, -0.179595) 62 Ru ( 0.000000, 0.000000, 0.579982) 63 Ru ( 0.000000, 0.000000, -0.111063) 64 Ru ( 0.000000, 0.000000, 0.048781) 65 Ru ( 0.000000, 0.000000, -0.061707) 66 Ru ( 0.000000, 0.000000, 0.065009) 67 Ru ( 0.000000, 0.000000, -0.271963) 68 O ( 0.000000, 0.000000, 0.012092) 69 O ( 0.000000, 0.000000, 0.011933) 70 O ( 0.000000, 0.000000, -0.000892) 71 Ni ( 0.000000, 0.000000, 0.020212) 72 Ni ( 0.000000, 0.000000, 0.020480) 73 Ni ( 0.000000, 0.000000, 0.055043) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.608587 Potential: -532.540034 External: +0.000000 XC: -384.439285 Entropy (-ST): -1.719378 Local: +24.268501 -------------------------- Free energy: -517.821610 Extrapolated: -516.961921 Dipole-layer corrected work functions: 5.654775, 7.050699 eV Spin contamination: 1.832450 electrons Fermi level: -6.35274 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50656 0.27440 -6.40261 0.20738 0 341 -6.47304 0.25635 -6.37930 0.18868 0 342 -6.41384 0.21606 -6.34475 0.16001 0 343 -6.35858 0.17153 -6.27380 0.10410 1 340 -6.44908 0.24127 -6.36373 0.17582 1 341 -6.41539 0.21724 -6.35075 0.16501 1 342 -6.35767 0.17078 -6.27504 0.10499 1 343 -6.33008 0.14786 -6.26169 0.09563 No gap Forces in eV/Ang: 0 O -0.00004 -0.00289 -0.37789 1 O 0.00011 0.01498 0.38831 2 O -0.46867 -0.00002 -0.67023 3 O 0.46872 0.00001 -0.67020 4 O 0.00069 -0.02732 0.00663 5 O -0.00112 0.01528 0.56875 6 O -0.01565 -0.00178 -0.07466 7 O 0.01553 -0.00191 -0.07531 8 O 0.00045 0.01393 -0.00332 9 O -0.00152 0.00445 0.01954 10 O 0.00446 -0.00027 -0.00765 11 O -0.00279 0.00052 -0.00730 12 O 0.00251 0.01108 0.00840 13 O 0.01602 0.00098 -0.01992 14 O -0.00006 0.00001 -0.37776 15 O 0.00010 -0.01451 0.38838 16 O -0.47598 0.00132 -0.67228 17 O 0.47601 0.00132 -0.67225 18 O -0.00019 0.02001 0.00313 19 O -0.00120 -0.03314 0.57083 20 O -0.03315 0.00276 -0.05864 21 O 0.03301 0.00294 -0.05930 22 O 0.00067 -0.01140 -0.00652 23 O -0.00225 -0.00702 0.02356 24 O 0.00038 -0.00160 0.00681 25 O -0.00167 -0.00270 0.00851 26 O 0.00141 -0.01690 0.00704 27 O -0.01985 0.01264 0.03883 28 O 0.02106 0.01217 0.02483 29 O 0.00002 -0.00117 -0.38799 30 O 0.00002 0.00025 0.33510 31 O -0.47604 -0.00136 -0.67221 32 O 0.47601 -0.00138 -0.67222 33 O -0.00080 -0.00217 0.03957 34 O -0.00159 -0.00788 0.53535 35 O -0.03312 -0.00565 -0.05897 36 O 0.03321 -0.00558 -0.05931 37 O 0.00339 0.00026 0.00671 38 O 0.00188 -0.00313 0.06738 39 O 0.00099 -0.00140 0.00756 40 O -0.00117 -0.00026 0.00873 41 O 0.00194 -0.00046 0.02652 42 O -0.01835 -0.00632 0.03352 43 O 0.02117 -0.01006 0.02513 44 O 0.00001 0.00278 1.50215 45 O 0.00004 -0.00206 1.50213 46 O 0.00002 0.00036 1.47902 47 Ru -0.00001 -0.00208 1.65837 48 Ru -0.00017 -0.00003 -2.44247 49 Ru -0.00032 0.01542 0.18980 50 Ru 0.00029 0.00188 -0.27850 51 Ru -0.00006 0.01806 0.01812 52 Ru 0.00041 -0.00054 0.03995 53 Ru 0.00134 0.00996 0.01375 54 Ru 0.00003 0.00197 1.65833 55 Ru -0.00012 0.02232 -2.43050 56 Ru -0.00020 -0.02216 0.18842 57 Ru 0.00027 0.01170 -0.28556 58 Ru -0.00006 -0.01888 0.01992 59 Ru -0.00064 -0.00063 0.01144 60 Ru 0.00046 -0.01171 0.01423 61 Ru -0.00001 -0.00005 1.66675 62 Ru -0.00002 -0.02227 -2.43029 63 Ru 0.00011 -0.00248 0.30523 64 Ru 0.00006 -0.00799 -0.28523 65 Ru -0.00049 -0.00109 0.02270 66 Ru -0.00034 -0.00267 0.01310 67 Ru 0.00262 0.00234 0.01402 68 O -0.01375 -0.02704 0.00527 69 O -0.00573 0.02075 0.00318 70 O -0.01353 -0.00234 -0.01464 71 Ni 0.00036 0.01093 -0.03065 72 Ni -0.00023 -0.01033 -0.02754 73 Ni -0.00002 -0.00108 0.03876 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197485 0.013301 20.157056 ( 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 -0.000885 -0.002792 23.350871 ( 0.0000, 0.0000, 0.0000) 9 O 3.196748 -0.002004 22.677372 ( 0.0000, 0.0000, 0.0000) 10 O 1.246829 1.551072 21.419226 ( 0.0000, 0.0000, 0.0000) 11 O 5.147517 1.551066 21.419444 ( 0.0000, 0.0000, 0.0000) 12 O -0.002043 0.009365 25.738440 ( 0.0000, 0.0000, 0.0000) 13 O 4.413291 1.553613 24.609781 ( 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 3.197412 3.090956 20.156495 ( 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 -0.000599 3.107742 23.351079 ( 0.0000, 0.0000, 0.0000) 23 O 3.196142 3.107436 22.678205 ( 0.0000, 0.0000, 0.0000) 24 O 1.242273 4.656556 21.409585 ( 0.0000, 0.0000, 0.0000) 25 O 5.151817 4.656092 21.409786 ( 0.0000, 0.0000, 0.0000) 26 O -0.001515 3.094576 25.738262 ( 0.0000, 0.0000, 0.0000) 27 O 4.403901 4.659668 24.675013 ( 0.0000, 0.0000, 0.0000) 28 O 1.988380 4.661048 24.673798 ( 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 3.197455 6.215661 20.152198 ( 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 -0.001662 6.215876 23.357990 ( 0.0000, 0.0000, 0.0000) 38 O 3.197134 6.215911 22.587739 ( 0.0000, 0.0000, 0.0000) 39 O 1.242005 7.773273 21.409833 ( 0.0000, 0.0000, 0.0000) 40 O 5.152197 7.773543 21.409981 ( 0.0000, 0.0000, 0.0000) 41 O -0.000772 6.216216 25.748195 ( 0.0000, 0.0000, 0.0000) 42 O 4.403831 7.772813 24.675751 ( 0.0000, 0.0000, 0.0000) 43 O 1.988798 7.772971 24.674763 ( 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 -0.000520 -0.001437 21.457549 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197056 1.552481 21.453186 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195558 0.000092 24.955007 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000530 3.105467 21.457623 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197079 4.616718 21.407311 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195530 3.106944 24.953339 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000653 6.215071 21.451587 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197213 7.813774 21.407092 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196337 6.216651 24.431719 ( 0.0000, 0.0000, 0.0000) 68 O 3.187666 3.068394 26.631718 ( 0.0000, 0.0000, 0.0000) 69 O 3.196708 0.038103 26.633360 ( 0.0000, 0.0000, 0.0000) 70 O 1.976944 1.551155 24.606829 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001423 7.780070 24.599342 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001270 4.652097 24.599382 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001591 1.552574 24.589619 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:07:49 -3.45 +inf -516.968814 3 1 +1.3408 iter: 2 20:08:49 -3.76 -3.29 -517.273643 3 1 +1.5800 iter: 3 20:09:49 -3.81 -2.33 -516.972146 3 1 +1.3659 iter: 4 20:10:49 -4.57 -3.12 -516.964197 3 1 +1.3710 iter: 5 20:11:49 -5.34 -3.73 -516.963029 3 1 +1.3741 iter: 6 20:12:49 -5.77 -3.62 -516.963033 2 1 +1.3767 iter: 7 20:13:49 -5.98 -3.61 -516.962345 2 1 +1.3671 iter: 8 20:14:49 -6.05 -3.95 -516.962647 2 1 +1.3577 iter: 9 20:15:48 -6.36 -3.92 -516.962302 2 1 +1.3591 iter: 10 20:16:48 -6.41 -4.13 -516.962468 2 1 +1.3575 iter: 11 20:17:48 -6.49 -4.06 -516.962382 2 1 +1.3616 iter: 12 20:18:47 -6.72 -4.24 -516.962077 2 1 +1.3584 iter: 13 20:19:47 -6.94 -4.20 -516.962374 2 1 +1.3594 iter: 14 20:20:47 -6.48 -4.28 -516.962426 2 1 +1.3545 iter: 15 20:21:47 -6.89 -4.20 -516.962302 2 1 +1.3536 iter: 16 20:22:47 -6.96 -4.27 -516.962217 2 1 +1.3580 iter: 17 20:23:47 -7.16 -4.36 -516.962385 2 1 +1.3546 iter: 18 20:24:47 -7.49 -4.44 -516.962219 2 1 +1.3545 Converged after 18 iterations. Dipole moment: (-57.912068, -52.648556, -0.459968) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.357572) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002997) 1 O ( 0.000000, 0.000000, 0.022803) 2 O ( 0.000000, 0.000000, -0.011622) 3 O ( 0.000000, 0.000000, -0.011621) 4 O ( 0.000000, 0.000000, -0.000814) 5 O ( 0.000000, 0.000000, 0.002546) 6 O ( 0.000000, 0.000000, -0.001464) 7 O ( 0.000000, 0.000000, -0.001467) 8 O ( 0.000000, 0.000000, -0.000782) 9 O ( 0.000000, 0.000000, -0.005826) 10 O ( 0.000000, 0.000000, -0.000959) 11 O ( 0.000000, 0.000000, -0.000951) 12 O ( 0.000000, 0.000000, 0.061202) 13 O ( 0.000000, 0.000000, -0.000920) 14 O ( 0.000000, 0.000000, -0.003005) 15 O ( 0.000000, 0.000000, 0.022797) 16 O ( 0.000000, 0.000000, -0.011644) 17 O ( 0.000000, 0.000000, -0.011642) 18 O ( 0.000000, 0.000000, -0.000876) 19 O ( 0.000000, 0.000000, 0.002547) 20 O ( 0.000000, 0.000000, -0.001573) 21 O ( 0.000000, 0.000000, -0.001573) 22 O ( 0.000000, 0.000000, -0.000724) 23 O ( 0.000000, 0.000000, -0.005798) 24 O ( 0.000000, 0.000000, -0.000394) 25 O ( 0.000000, 0.000000, -0.000400) 26 O ( 0.000000, 0.000000, 0.062028) 27 O ( 0.000000, 0.000000, -0.013778) 28 O ( 0.000000, 0.000000, -0.013945) 29 O ( 0.000000, 0.000000, -0.001891) 30 O ( 0.000000, 0.000000, 0.023378) 31 O ( 0.000000, 0.000000, -0.011641) 32 O ( 0.000000, 0.000000, -0.011642) 33 O ( 0.000000, 0.000000, -0.001886) 34 O ( 0.000000, 0.000000, 0.001525) 35 O ( 0.000000, 0.000000, -0.001578) 36 O ( 0.000000, 0.000000, -0.001580) 37 O ( 0.000000, 0.000000, -0.013530) 38 O ( 0.000000, 0.000000, -0.008072) 39 O ( 0.000000, 0.000000, -0.000405) 40 O ( 0.000000, 0.000000, -0.000406) 41 O ( 0.000000, 0.000000, -0.126821) 42 O ( 0.000000, 0.000000, -0.013856) 43 O ( 0.000000, 0.000000, -0.013830) 44 O ( 0.000000, 0.000000, 0.138533) 45 O ( 0.000000, 0.000000, 0.138593) 46 O ( 0.000000, 0.000000, 0.139690) 47 Ru ( 0.000000, 0.000000, -0.177649) 48 Ru ( 0.000000, 0.000000, 0.551034) 49 Ru ( 0.000000, 0.000000, -0.076882) 50 Ru ( 0.000000, 0.000000, 0.040134) 51 Ru ( 0.000000, 0.000000, -0.026198) 52 Ru ( 0.000000, 0.000000, -0.084261) 53 Ru ( 0.000000, 0.000000, 0.030105) 54 Ru ( 0.000000, 0.000000, -0.177681) 55 Ru ( 0.000000, 0.000000, 0.580929) 56 Ru ( 0.000000, 0.000000, -0.076767) 57 Ru ( 0.000000, 0.000000, 0.048661) 58 Ru ( 0.000000, 0.000000, -0.026101) 59 Ru ( 0.000000, 0.000000, 0.064481) 60 Ru ( 0.000000, 0.000000, 0.030435) 61 Ru ( 0.000000, 0.000000, -0.181343) 62 Ru ( 0.000000, 0.000000, 0.580725) 63 Ru ( 0.000000, 0.000000, -0.111897) 64 Ru ( 0.000000, 0.000000, 0.048768) 65 Ru ( 0.000000, 0.000000, -0.060827) 66 Ru ( 0.000000, 0.000000, 0.064734) 67 Ru ( 0.000000, 0.000000, -0.273987) 68 O ( 0.000000, 0.000000, 0.012445) 69 O ( 0.000000, 0.000000, 0.012263) 70 O ( 0.000000, 0.000000, -0.000959) 71 Ni ( 0.000000, 0.000000, 0.017882) 72 Ni ( 0.000000, 0.000000, 0.018185) 73 Ni ( 0.000000, 0.000000, 0.052821) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.417976 Potential: -532.379027 External: +0.000000 XC: -384.411557 Entropy (-ST): -1.719816 Local: +24.270297 -------------------------- Free energy: -517.822127 Extrapolated: -516.962219 Dipole-layer corrected work functions: 5.654548, 7.050053 eV Spin contamination: 1.845543 electrons Fermi level: -6.35230 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50620 0.27444 -6.40288 0.20794 0 341 -6.47037 0.25503 -6.37919 0.18894 0 342 -6.41319 0.21589 -6.34386 0.15964 0 343 -6.35820 0.17158 -6.27367 0.10432 1 340 -6.44789 0.24076 -6.36497 0.17721 1 341 -6.41440 0.21681 -6.35061 0.16526 1 342 -6.35699 0.17058 -6.27476 0.10510 1 343 -6.32955 0.14779 -6.26158 0.09586 No gap Forces in eV/Ang: 0 O -0.00004 -0.00240 -0.37801 1 O 0.00009 0.01481 0.39109 2 O -0.46833 -0.00001 -0.67019 3 O 0.46837 0.00002 -0.67017 4 O 0.00040 0.00552 -0.01382 5 O -0.00105 0.01582 0.56735 6 O -0.01765 -0.00204 -0.07022 7 O 0.01749 -0.00221 -0.07086 8 O 0.00114 -0.01245 -0.00827 9 O 0.00052 -0.00103 -0.00091 10 O 0.00255 -0.00075 -0.02043 11 O -0.00187 -0.00032 -0.02036 12 O 0.00445 0.00336 0.01187 13 O 0.00064 -0.00050 -0.01531 14 O -0.00006 -0.00042 -0.37788 15 O 0.00012 -0.01440 0.39131 16 O -0.47533 0.00125 -0.67216 17 O 0.47535 0.00125 -0.67212 18 O 0.00032 -0.01157 -0.00637 19 O -0.00110 -0.03387 0.56971 20 O -0.03393 0.00539 -0.05865 21 O 0.03377 0.00551 -0.05936 22 O 0.00123 0.01077 -0.01286 23 O 0.00181 0.00523 0.00132 24 O 0.00504 -0.00472 0.00609 25 O -0.00586 -0.00433 0.00746 26 O 0.00304 -0.00810 0.00804 27 O -0.00833 0.03664 0.02503 28 O 0.00414 0.03462 0.01460 29 O 0.00005 -0.00125 -0.38825 30 O 0.00009 0.00040 0.33765 31 O -0.47536 -0.00130 -0.67205 32 O 0.47532 -0.00132 -0.67206 33 O 0.00178 0.00166 -0.01873 34 O -0.00183 -0.00788 0.53057 35 O -0.03419 -0.00824 -0.05866 36 O 0.03430 -0.00804 -0.05898 37 O 0.00446 0.00093 0.05088 38 O 0.00294 -0.00284 0.09748 39 O 0.00546 0.00321 0.00549 40 O -0.00512 0.00296 0.00626 41 O 0.00269 -0.00212 0.04622 42 O -0.00496 -0.03835 0.01785 43 O 0.00387 -0.03490 0.01300 44 O 0.00002 0.00253 1.50142 45 O 0.00004 -0.00180 1.50143 46 O 0.00002 0.00040 1.47891 47 Ru -0.00002 -0.00177 1.65814 48 Ru -0.00017 -0.00005 -2.44161 49 Ru -0.00029 0.00813 0.20068 50 Ru 0.00030 0.00206 -0.28145 51 Ru -0.00040 0.01545 0.02648 52 Ru 0.00024 -0.00129 0.03898 53 Ru 0.00147 -0.00605 0.00718 54 Ru 0.00003 0.00168 1.65812 55 Ru -0.00013 0.02157 -2.42718 56 Ru -0.00027 -0.01473 0.19618 57 Ru 0.00030 0.01121 -0.28613 58 Ru -0.00045 -0.01748 0.02660 59 Ru -0.00111 0.00262 0.01274 60 Ru 0.00071 0.00553 0.00639 61 Ru -0.00001 -0.00007 1.66619 62 Ru -0.00001 -0.02152 -2.42663 63 Ru -0.00022 -0.00316 0.33829 64 Ru 0.00006 -0.00768 -0.28595 65 Ru -0.00078 -0.00149 0.01884 66 Ru -0.00058 -0.00762 0.01501 67 Ru 0.00312 0.00260 -0.01070 68 O -0.01424 -0.03824 0.02549 69 O -0.00572 0.02906 0.02379 70 O 0.00016 -0.00070 -0.01670 71 Ni -0.00017 0.02253 -0.03216 72 Ni -0.00008 -0.02010 -0.03107 73 Ni -0.00163 -0.00113 0.01282 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197521 0.012982 20.156878 ( 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 -0.000841 -0.002769 23.350621 ( 0.0000, 0.0000, 0.0000) 9 O 3.196744 -0.001917 22.677037 ( 0.0000, 0.0000, 0.0000) 10 O 1.246828 1.551076 21.418896 ( 0.0000, 0.0000, 0.0000) 11 O 5.147591 1.551082 21.419151 ( 0.0000, 0.0000, 0.0000) 12 O -0.001890 0.010356 25.738719 ( 0.0000, 0.0000, 0.0000) 13 O 4.413521 1.553637 24.609415 ( 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 3.197442 3.091154 20.156307 ( 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 -0.000560 3.107766 23.350792 ( 0.0000, 0.0000, 0.0000) 23 O 3.196116 3.107306 22.678128 ( 0.0000, 0.0000, 0.0000) 24 O 1.242306 4.656492 21.409335 ( 0.0000, 0.0000, 0.0000) 25 O 5.151792 4.656000 21.409585 ( 0.0000, 0.0000, 0.0000) 26 O -0.001378 3.093392 25.738489 ( 0.0000, 0.0000, 0.0000) 27 O 4.403422 4.659899 24.676359 ( 0.0000, 0.0000, 0.0000) 28 O 1.988937 4.661298 24.674853 ( 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 3.197517 6.215618 20.152320 ( 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 -0.001574 6.215881 23.358287 ( 0.0000, 0.0000, 0.0000) 38 O 3.197197 6.215805 22.588866 ( 0.0000, 0.0000, 0.0000) 39 O 1.242030 7.773217 21.409608 ( 0.0000, 0.0000, 0.0000) 40 O 5.152197 7.773516 21.409801 ( 0.0000, 0.0000, 0.0000) 41 O -0.000670 6.216246 25.748793 ( 0.0000, 0.0000, 0.0000) 42 O 4.403395 7.772752 24.676863 ( 0.0000, 0.0000, 0.0000) 43 O 1.989357 7.772868 24.675656 ( 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 -0.000495 -0.001127 21.457716 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197084 1.552478 21.453902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195633 0.000482 24.956108 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000502 3.105122 21.457841 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197081 4.616656 21.407611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195577 3.106620 24.954493 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000649 6.215014 21.451786 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197221 7.813618 21.407397 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196449 6.216746 24.433110 ( 0.0000, 0.0000, 0.0000) 68 O 3.187176 3.065214 26.633063 ( 0.0000, 0.0000, 0.0000) 69 O 3.196488 0.040834 26.634677 ( 0.0000, 0.0000, 0.0000) 70 O 1.976948 1.551153 24.606418 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001352 7.780570 24.598769 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001210 4.651650 24.598923 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001510 1.552548 24.590227 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:27:01 -4.03 +inf -516.965026 3 1 +1.3856 iter: 2 20:28:02 -4.19 -3.44 -517.123351 3 1 +1.0959 iter: 3 20:29:02 -4.14 -2.49 -516.954322 3 1 +1.2492 iter: 4 20:30:02 -4.99 -3.47 -516.961991 3 1 +1.2844 iter: 5 20:31:01 -5.47 -3.39 -516.962468 3 1 +1.2960 iter: 6 20:32:01 -5.37 -3.40 -516.960751 3 1 +1.3335 iter: 7 20:33:01 -5.71 -4.00 -516.962227 2 1 +1.3396 iter: 8 20:34:00 -5.85 -4.07 -516.962454 2 1 +1.3470 iter: 9 20:35:00 -6.14 -4.30 -516.962618 2 1 +1.3496 iter: 10 20:36:00 -6.35 -4.26 -516.963108 2 1 +1.3509 iter: 11 20:37:00 -6.64 -4.33 -516.962839 2 1 +1.3478 iter: 12 20:38:00 -6.87 -4.26 -516.962765 2 1 +1.3519 iter: 13 20:38:59 -7.21 -4.16 -516.962858 2 1 +1.3523 iter: 14 20:39:59 -7.13 -4.21 -516.962838 2 1 +1.3482 iter: 15 20:40:59 -7.44 -4.53 -516.962804 2 1 +1.3478 Converged after 15 iterations. Dipole moment: (-57.951200, -52.933139, -0.459926) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.349538) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003042) 1 O ( 0.000000, 0.000000, 0.022831) 2 O ( 0.000000, 0.000000, -0.011658) 3 O ( 0.000000, 0.000000, -0.011657) 4 O ( 0.000000, 0.000000, -0.000818) 5 O ( 0.000000, 0.000000, 0.002596) 6 O ( 0.000000, 0.000000, -0.001475) 7 O ( 0.000000, 0.000000, -0.001477) 8 O ( 0.000000, 0.000000, -0.000706) 9 O ( 0.000000, 0.000000, -0.005805) 10 O ( 0.000000, 0.000000, -0.000967) 11 O ( 0.000000, 0.000000, -0.000957) 12 O ( 0.000000, 0.000000, 0.062934) 13 O ( 0.000000, 0.000000, -0.000899) 14 O ( 0.000000, 0.000000, -0.003051) 15 O ( 0.000000, 0.000000, 0.022826) 16 O ( 0.000000, 0.000000, -0.011689) 17 O ( 0.000000, 0.000000, -0.011687) 18 O ( 0.000000, 0.000000, -0.000887) 19 O ( 0.000000, 0.000000, 0.002599) 20 O ( 0.000000, 0.000000, -0.001584) 21 O ( 0.000000, 0.000000, -0.001584) 22 O ( 0.000000, 0.000000, -0.000643) 23 O ( 0.000000, 0.000000, -0.005775) 24 O ( 0.000000, 0.000000, -0.000394) 25 O ( 0.000000, 0.000000, -0.000399) 26 O ( 0.000000, 0.000000, 0.063843) 27 O ( 0.000000, 0.000000, -0.013861) 28 O ( 0.000000, 0.000000, -0.014049) 29 O ( 0.000000, 0.000000, -0.001952) 30 O ( 0.000000, 0.000000, 0.023381) 31 O ( 0.000000, 0.000000, -0.011684) 32 O ( 0.000000, 0.000000, -0.011686) 33 O ( 0.000000, 0.000000, -0.001885) 34 O ( 0.000000, 0.000000, 0.001509) 35 O ( 0.000000, 0.000000, -0.001589) 36 O ( 0.000000, 0.000000, -0.001592) 37 O ( 0.000000, 0.000000, -0.013830) 38 O ( 0.000000, 0.000000, -0.008069) 39 O ( 0.000000, 0.000000, -0.000406) 40 O ( 0.000000, 0.000000, -0.000406) 41 O ( 0.000000, 0.000000, -0.133304) 42 O ( 0.000000, 0.000000, -0.013943) 43 O ( 0.000000, 0.000000, -0.013929) 44 O ( 0.000000, 0.000000, 0.138453) 45 O ( 0.000000, 0.000000, 0.138528) 46 O ( 0.000000, 0.000000, 0.139501) 47 Ru ( 0.000000, 0.000000, -0.177973) 48 Ru ( 0.000000, 0.000000, 0.551480) 49 Ru ( 0.000000, 0.000000, -0.077104) 50 Ru ( 0.000000, 0.000000, 0.040071) 51 Ru ( 0.000000, 0.000000, -0.026186) 52 Ru ( 0.000000, 0.000000, -0.083602) 53 Ru ( 0.000000, 0.000000, 0.030394) 54 Ru ( 0.000000, 0.000000, -0.178056) 55 Ru ( 0.000000, 0.000000, 0.580354) 56 Ru ( 0.000000, 0.000000, -0.076977) 57 Ru ( 0.000000, 0.000000, 0.048748) 58 Ru ( 0.000000, 0.000000, -0.026078) 59 Ru ( 0.000000, 0.000000, 0.064505) 60 Ru ( 0.000000, 0.000000, 0.030740) 61 Ru ( 0.000000, 0.000000, -0.181866) 62 Ru ( 0.000000, 0.000000, 0.580032) 63 Ru ( 0.000000, 0.000000, -0.112281) 64 Ru ( 0.000000, 0.000000, 0.048859) 65 Ru ( 0.000000, 0.000000, -0.060741) 66 Ru ( 0.000000, 0.000000, 0.064780) 67 Ru ( 0.000000, 0.000000, -0.275392) 68 O ( 0.000000, 0.000000, 0.012617) 69 O ( 0.000000, 0.000000, 0.012425) 70 O ( 0.000000, 0.000000, -0.000938) 71 Ni ( 0.000000, 0.000000, 0.016655) 72 Ni ( 0.000000, 0.000000, 0.016983) 73 Ni ( 0.000000, 0.000000, 0.052514) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.409629 Potential: -532.393012 External: +0.000000 XC: -384.392127 Entropy (-ST): -1.719932 Local: +24.272672 -------------------------- Free energy: -517.822770 Extrapolated: -516.962804 Dipole-layer corrected work functions: 5.654706, 7.050083 eV Spin contamination: 1.859054 electrons Fermi level: -6.35239 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50631 0.27445 -6.40293 0.20791 0 341 -6.46904 0.25417 -6.37924 0.18890 0 342 -6.41297 0.21566 -6.34433 0.15995 0 343 -6.35799 0.17133 -6.27387 0.10440 1 340 -6.44788 0.24070 -6.36538 0.17747 1 341 -6.41449 0.21681 -6.35076 0.16530 1 342 -6.35696 0.17047 -6.27510 0.10528 1 343 -6.32954 0.14770 -6.26163 0.09583 No gap Forces in eV/Ang: 0 O -0.00004 -0.00257 -0.37821 1 O 0.00008 0.01524 0.39086 2 O -0.46772 0.00000 -0.67032 3 O 0.46777 0.00003 -0.67031 4 O 0.00074 -0.00874 -0.01607 5 O -0.00106 0.01572 0.56465 6 O -0.01729 -0.00200 -0.07231 7 O 0.01714 -0.00216 -0.07288 8 O 0.00172 -0.02190 -0.00685 9 O 0.00057 0.00530 -0.01336 10 O -0.00103 -0.00075 -0.01759 11 O 0.00247 -0.00013 -0.01707 12 O 0.00594 0.03108 0.01013 13 O 0.00627 -0.00081 -0.01321 14 O -0.00007 -0.00034 -0.37801 15 O 0.00012 -0.01483 0.39105 16 O -0.47459 0.00125 -0.67237 17 O 0.47460 0.00125 -0.67234 18 O 0.00054 0.00210 -0.00978 19 O -0.00109 -0.03399 0.56611 20 O -0.03430 0.00488 -0.05964 21 O 0.03415 0.00507 -0.06014 22 O 0.00179 0.01980 -0.01317 23 O 0.00167 -0.00097 -0.00711 24 O 0.00676 -0.00184 0.00557 25 O -0.00744 -0.00210 0.00733 26 O 0.00402 -0.04050 0.00480 27 O -0.01922 0.03560 0.04134 28 O 0.01425 0.03329 0.02850 29 O 0.00006 -0.00122 -0.38839 30 O 0.00007 0.00047 0.33864 31 O -0.47459 -0.00131 -0.67225 32 O 0.47455 -0.00134 -0.67227 33 O 0.00190 0.00173 -0.00686 34 O -0.00174 -0.00814 0.53002 35 O -0.03459 -0.00785 -0.05984 36 O 0.03471 -0.00772 -0.05998 37 O 0.00498 0.00123 0.04901 38 O 0.00348 -0.00353 0.08994 39 O 0.00720 -0.00193 0.00534 40 O -0.00664 -0.00135 0.00648 41 O 0.00301 -0.00239 0.05858 42 O -0.01564 -0.03609 0.03080 43 O 0.01427 -0.03335 0.02491 44 O 0.00001 0.00257 1.50041 45 O 0.00004 -0.00177 1.50039 46 O 0.00001 0.00037 1.47817 47 Ru -0.00002 -0.00181 1.65799 48 Ru -0.00016 -0.00005 -2.44315 49 Ru -0.00016 0.00379 0.19979 50 Ru 0.00026 0.00223 -0.28297 51 Ru -0.00069 0.00280 0.01170 52 Ru -0.00035 -0.00213 0.02479 53 Ru -0.00016 -0.02704 -0.00298 54 Ru 0.00002 0.00170 1.65797 55 Ru -0.00010 0.02156 -2.42825 56 Ru -0.00021 -0.01049 0.19599 57 Ru 0.00031 0.01060 -0.28471 58 Ru -0.00091 -0.00449 0.01103 59 Ru -0.00119 0.00962 0.00032 60 Ru -0.00046 0.02635 -0.00591 61 Ru -0.00001 -0.00007 1.66613 62 Ru 0.00003 -0.02153 -2.42759 63 Ru -0.00016 -0.00341 0.33130 64 Ru 0.00006 -0.00731 -0.28460 65 Ru -0.00002 -0.00059 0.00911 66 Ru -0.00056 -0.00998 0.00168 67 Ru 0.00016 0.00081 -0.01482 68 O -0.02731 -0.07716 0.03186 69 O -0.01014 0.05632 0.03137 70 O -0.00244 -0.00141 -0.01352 71 Ni 0.00044 0.01388 -0.01359 72 Ni 0.00052 -0.01151 -0.01372 73 Ni -0.00117 -0.00109 0.00572 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197590 0.012026 20.155988 ( 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 -0.000741 -0.003210 23.349885 ( 0.0000, 0.0000, 0.0000) 9 O 3.196749 -0.001631 22.676638 ( 0.0000, 0.0000, 0.0000) 10 O 1.246817 1.551044 21.417699 ( 0.0000, 0.0000, 0.0000) 11 O 5.147754 1.551094 21.418006 ( 0.0000, 0.0000, 0.0000) 12 O -0.001511 0.012681 25.739678 ( 0.0000, 0.0000, 0.0000) 13 O 4.414227 1.553663 24.608248 ( 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 3.197482 3.091738 20.155643 ( 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 -0.000452 3.108257 23.349719 ( 0.0000, 0.0000, 0.0000) 23 O 3.196129 3.107012 22.678216 ( 0.0000, 0.0000, 0.0000) 24 O 1.242642 4.656261 21.409447 ( 0.0000, 0.0000, 0.0000) 25 O 5.151407 4.655723 21.409826 ( 0.0000, 0.0000, 0.0000) 26 O -0.001101 3.090430 25.739143 ( 0.0000, 0.0000, 0.0000) 27 O 4.401870 4.662270 24.679387 ( 0.0000, 0.0000, 0.0000) 28 O 1.990447 4.663536 24.676859 ( 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 3.197640 6.215636 20.152290 ( 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 -0.001227 6.215951 23.360575 ( 0.0000, 0.0000, 0.0000) 38 O 3.197430 6.215491 22.593741 ( 0.0000, 0.0000, 0.0000) 39 O 1.242388 7.773152 21.409736 ( 0.0000, 0.0000, 0.0000) 40 O 5.151872 7.773513 21.410015 ( 0.0000, 0.0000, 0.0000) 41 O -0.000407 6.216145 25.752383 ( 0.0000, 0.0000, 0.0000) 42 O 4.402027 7.770707 24.679225 ( 0.0000, 0.0000, 0.0000) 43 O 1.990826 7.770847 24.677410 ( 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 -0.000499 0.000003 21.458817 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197108 1.552376 21.456892 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195699 0.000492 24.956963 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000508 3.103876 21.459035 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197014 4.616860 21.408354 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195568 3.106516 24.955369 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000664 6.214909 21.453171 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197187 7.813112 21.408262 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196628 6.216913 24.437458 ( 0.0000, 0.0000, 0.0000) 68 O 3.185435 3.059762 26.635295 ( 0.0000, 0.0000, 0.0000) 69 O 3.195842 0.045159 26.636863 ( 0.0000, 0.0000, 0.0000) 70 O 1.976708 1.551062 24.605293 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001280 7.781722 24.596527 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001164 4.650620 24.596882 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001513 1.552447 24.592855 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:43:14 -3.20 +inf -516.987230 3 1 +1.4283 iter: 2 20:44:14 -3.04 -2.88 -519.679220 3 1 +0.4294 iter: 3 20:45:14 -3.02 -1.87 -516.951048 3 1 +0.9046 iter: 4 20:46:14 -3.78 -2.80 -517.003857 3 1 +1.0309 iter: 5 20:47:13 -4.10 -2.69 -517.009960 2 1 +1.0667 iter: 6 20:48:13 -4.00 -2.69 -516.945832 3 1 +1.2075 iter: 7 20:49:13 -4.37 -2.99 -516.947067 3 1 +1.1955 iter: 8 20:50:13 -4.63 -3.28 -516.957281 3 1 +1.1995 iter: 9 20:51:13 -4.82 -3.20 -516.954824 3 1 +1.2185 iter: 10 20:52:13 -4.66 -3.25 -516.969333 3 1 +1.1045 iter: 11 20:53:13 -4.54 -3.11 -516.978241 3 1 +1.0194 iter: 12 20:54:13 -4.27 -2.89 -517.198330 3 1 +0.7763 iter: 13 20:55:13 -4.05 -2.40 -517.127420 3 1 +0.8760 iter: 14 20:56:13 -3.98 -2.49 -517.062677 2 1 +1.0026 iter: 15 20:57:13 -3.89 -2.57 -516.944004 3 1 +1.0736 iter: 16 20:58:13 -4.38 -2.81 -516.964579 2 1 +0.9908 iter: 17 20:59:13 -4.11 -2.87 -516.968977 3 1 +1.0362 iter: 18 21:00:13 -4.30 -2.74 -516.958332 3 1 +0.9971 iter: 19 21:01:13 -4.08 -2.87 -516.926375 3 1 +1.0463 iter: 20 21:02:13 -3.51 -3.01 -517.716826 3 1 +0.5127 iter: 21 21:03:13 -3.27 -2.15 -516.915276 2 1 +1.0877 iter: 22 21:04:13 -3.62 -2.89 -516.978070 3 1 +1.4035 iter: 23 21:05:13 -3.48 -2.87 -517.037342 2 1 +1.5235 iter: 24 21:06:13 -3.51 -2.73 -516.995818 3 1 +1.5166 iter: 25 21:07:13 -4.10 -3.14 -517.002476 3 1 +1.5267 iter: 26 21:08:13 -4.01 -3.05 -516.981851 3 1 +1.5101 iter: 27 21:09:13 -3.88 -3.01 -516.972224 3 1 +1.3380 iter: 28 21:10:13 -4.22 -3.03 -516.964015 3 1 +1.3159 iter: 29 21:11:13 -4.73 -3.28 -516.961213 3 1 +1.3484 iter: 30 21:12:13 -5.12 -3.64 -516.962121 2 1 +1.3557 iter: 31 21:13:13 -5.96 -3.84 -516.961993 2 1 +1.3531 iter: 32 21:14:13 -6.09 -3.93 -516.961804 2 1 +1.3375 iter: 33 21:15:13 -6.15 -3.88 -516.962198 3 1 +1.3471 iter: 34 21:16:13 -6.23 -3.97 -516.961475 3 1 +1.3439 iter: 35 21:17:13 -6.43 -4.07 -516.962449 2 1 +1.3383 iter: 36 21:18:13 -6.41 -3.99 -516.962212 2 1 +1.3457 iter: 37 21:19:13 -6.98 -4.39 -516.962044 2 1 +1.3491 iter: 38 21:20:13 -7.07 -4.32 -516.962154 2 1 +1.3519 iter: 39 21:21:13 -7.17 -4.27 -516.962254 2 1 +1.3524 iter: 40 21:22:13 -7.46 -4.41 -516.962293 2 1 +1.3541 Converged after 40 iterations. Dipole moment: (-58.036291, -53.376368, -0.460303) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.347042) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002978) 1 O ( 0.000000, 0.000000, 0.022550) 2 O ( 0.000000, 0.000000, -0.011386) 3 O ( 0.000000, 0.000000, -0.011384) 4 O ( 0.000000, 0.000000, -0.000814) 5 O ( 0.000000, 0.000000, 0.002568) 6 O ( 0.000000, 0.000000, -0.001437) 7 O ( 0.000000, 0.000000, -0.001438) 8 O ( 0.000000, 0.000000, -0.000566) 9 O ( 0.000000, 0.000000, -0.005980) 10 O ( 0.000000, 0.000000, -0.000975) 11 O ( 0.000000, 0.000000, -0.000959) 12 O ( 0.000000, 0.000000, 0.065857) 13 O ( 0.000000, 0.000000, -0.000872) 14 O ( 0.000000, 0.000000, -0.002990) 15 O ( 0.000000, 0.000000, 0.022544) 16 O ( 0.000000, 0.000000, -0.011425) 17 O ( 0.000000, 0.000000, -0.011424) 18 O ( 0.000000, 0.000000, -0.000889) 19 O ( 0.000000, 0.000000, 0.002575) 20 O ( 0.000000, 0.000000, -0.001558) 21 O ( 0.000000, 0.000000, -0.001559) 22 O ( 0.000000, 0.000000, -0.000493) 23 O ( 0.000000, 0.000000, -0.005939) 24 O ( 0.000000, 0.000000, -0.000386) 25 O ( 0.000000, 0.000000, -0.000391) 26 O ( 0.000000, 0.000000, 0.067125) 27 O ( 0.000000, 0.000000, -0.013608) 28 O ( 0.000000, 0.000000, -0.013837) 29 O ( 0.000000, 0.000000, -0.001880) 30 O ( 0.000000, 0.000000, 0.023045) 31 O ( 0.000000, 0.000000, -0.011416) 32 O ( 0.000000, 0.000000, -0.011418) 33 O ( 0.000000, 0.000000, -0.001911) 34 O ( 0.000000, 0.000000, 0.001490) 35 O ( 0.000000, 0.000000, -0.001563) 36 O ( 0.000000, 0.000000, -0.001565) 37 O ( 0.000000, 0.000000, -0.013882) 38 O ( 0.000000, 0.000000, -0.007995) 39 O ( 0.000000, 0.000000, -0.000402) 40 O ( 0.000000, 0.000000, -0.000401) 41 O ( 0.000000, 0.000000, -0.136337) 42 O ( 0.000000, 0.000000, -0.013696) 43 O ( 0.000000, 0.000000, -0.013702) 44 O ( 0.000000, 0.000000, 0.136331) 45 O ( 0.000000, 0.000000, 0.136430) 46 O ( 0.000000, 0.000000, 0.137373) 47 Ru ( 0.000000, 0.000000, -0.174361) 48 Ru ( 0.000000, 0.000000, 0.543447) 49 Ru ( 0.000000, 0.000000, -0.075937) 50 Ru ( 0.000000, 0.000000, 0.039280) 51 Ru ( 0.000000, 0.000000, -0.025883) 52 Ru ( 0.000000, 0.000000, -0.085401) 53 Ru ( 0.000000, 0.000000, 0.030419) 54 Ru ( 0.000000, 0.000000, -0.174552) 55 Ru ( 0.000000, 0.000000, 0.571324) 56 Ru ( 0.000000, 0.000000, -0.075842) 57 Ru ( 0.000000, 0.000000, 0.048217) 58 Ru ( 0.000000, 0.000000, -0.025707) 59 Ru ( 0.000000, 0.000000, 0.064259) 60 Ru ( 0.000000, 0.000000, 0.030807) 61 Ru ( 0.000000, 0.000000, -0.178198) 62 Ru ( 0.000000, 0.000000, 0.570853) 63 Ru ( 0.000000, 0.000000, -0.111138) 64 Ru ( 0.000000, 0.000000, 0.048331) 65 Ru ( 0.000000, 0.000000, -0.060590) 66 Ru ( 0.000000, 0.000000, 0.064530) 67 Ru ( 0.000000, 0.000000, -0.270965) 68 O ( 0.000000, 0.000000, 0.012649) 69 O ( 0.000000, 0.000000, 0.012424) 70 O ( 0.000000, 0.000000, -0.000918) 71 Ni ( 0.000000, 0.000000, 0.016982) 72 Ni ( 0.000000, 0.000000, 0.017358) 73 Ni ( 0.000000, 0.000000, 0.053124) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.990974 Potential: -532.072303 External: +0.000000 XC: -384.295954 Entropy (-ST): -1.721742 Local: +24.275861 -------------------------- Free energy: -517.823164 Extrapolated: -516.962293 Dipole-layer corrected work functions: 5.656334, 7.052853 eV Spin contamination: 1.839636 electrons Fermi level: -6.35459 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50799 0.27419 -6.40521 0.20797 0 341 -6.47222 0.25476 -6.38087 0.18843 0 342 -6.41455 0.21518 -6.34735 0.16063 0 343 -6.35897 0.17031 -6.27572 0.10415 1 340 -6.45076 0.24115 -6.36688 0.17690 1 341 -6.41909 0.21863 -6.35196 0.16447 1 342 -6.35843 0.16986 -6.27759 0.10549 1 343 -6.33280 0.14858 -6.26373 0.09576 No gap Forces in eV/Ang: 0 O -0.00004 -0.00305 -0.38011 1 O 0.00001 0.01609 0.39237 2 O -0.46728 0.00001 -0.67117 3 O 0.46734 0.00004 -0.67116 4 O -0.00034 0.00446 0.02435 5 O -0.00102 0.01631 0.56724 6 O -0.01736 -0.00199 -0.07290 7 O 0.01717 -0.00218 -0.07347 8 O 0.00009 -0.00122 0.02353 9 O 0.00112 -0.00989 0.02729 10 O 0.00606 -0.00124 0.00764 11 O -0.00814 -0.00125 0.00701 12 O 0.00283 -0.01516 -0.00257 13 O -0.00396 -0.00162 -0.00620 14 O -0.00008 -0.00003 -0.37985 15 O 0.00007 -0.01566 0.39267 16 O -0.47409 0.00120 -0.67331 17 O 0.47410 0.00120 -0.67328 18 O -0.00031 -0.00805 0.02281 19 O -0.00106 -0.03496 0.56901 20 O -0.03362 0.00598 -0.06229 21 O 0.03352 0.00621 -0.06265 22 O -0.00002 -0.00150 0.02653 23 O 0.00300 0.01069 0.02482 24 O -0.00223 -0.00147 0.01942 25 O 0.00172 -0.00121 0.02019 26 O 0.00078 0.00783 -0.00720 27 O 0.01708 -0.02477 0.02967 28 O -0.02309 -0.02747 0.02625 29 O 0.00006 -0.00117 -0.38984 30 O -0.00006 0.00052 0.33908 31 O -0.47408 -0.00127 -0.67320 32 O 0.47403 -0.00130 -0.67321 33 O -0.00036 -0.00041 0.00721 34 O -0.00189 -0.00843 0.53921 35 O -0.03376 -0.00929 -0.06297 36 O 0.03395 -0.00915 -0.06290 37 O -0.00045 -0.00027 0.00838 38 O 0.00107 -0.00239 0.02387 39 O -0.00315 0.00071 0.01985 40 O 0.00265 0.00076 0.01996 41 O -0.00010 0.00098 -0.03919 42 O 0.02147 0.01972 0.02312 43 O -0.02348 0.02439 0.02465 44 O 0.00001 0.00240 1.50008 45 O 0.00003 -0.00148 1.50001 46 O 0.00000 0.00032 1.47806 47 Ru -0.00001 -0.00183 1.65713 48 Ru -0.00017 -0.00012 -2.44989 49 Ru 0.00003 0.00240 0.19929 50 Ru 0.00028 0.00247 -0.28070 51 Ru 0.00035 -0.04086 -0.03914 52 Ru -0.00005 0.00018 -0.06553 53 Ru -0.00059 -0.01879 0.05937 54 Ru 0.00004 0.00168 1.65709 55 Ru -0.00006 0.02119 -2.43361 56 Ru -0.00007 -0.00981 0.19654 57 Ru 0.00029 0.01058 -0.28166 58 Ru -0.00013 0.03808 -0.04389 59 Ru 0.00001 0.00978 -0.00400 60 Ru -0.00148 0.02410 0.05878 61 Ru -0.00001 -0.00003 1.66566 62 Ru 0.00008 -0.02110 -2.43303 63 Ru 0.00015 -0.00327 0.33183 64 Ru 0.00001 -0.00728 -0.28142 65 Ru -0.00049 -0.00097 -0.01211 66 Ru 0.00073 -0.01273 -0.00792 67 Ru -0.00178 -0.00244 -0.03474 68 O -0.02587 -0.06294 -0.03684 69 O -0.00984 0.04443 -0.03353 70 O 0.00293 -0.00207 -0.00459 71 Ni 0.00062 -0.02016 0.06354 72 Ni 0.00043 0.02027 0.05930 73 Ni 0.00160 -0.00151 -0.04330 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197583 0.011830 20.156418 ( 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 -0.000750 -0.003244 23.350292 ( 0.0000, 0.0000, 0.0000) 9 O 3.196752 -0.001678 22.677101 ( 0.0000, 0.0000, 0.0000) 10 O 1.246956 1.551031 21.417875 ( 0.0000, 0.0000, 0.0000) 11 O 5.147582 1.551083 21.418175 ( 0.0000, 0.0000, 0.0000) 12 O -0.001501 0.012173 25.739786 ( 0.0000, 0.0000, 0.0000) 13 O 4.414236 1.553643 24.608141 ( 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 3.197473 3.091898 20.156046 ( 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 -0.000459 3.108226 23.350169 ( 0.0000, 0.0000, 0.0000) 23 O 3.196154 3.107103 22.678638 ( 0.0000, 0.0000, 0.0000) 24 O 1.242584 4.656274 21.409754 ( 0.0000, 0.0000, 0.0000) 25 O 5.151451 4.655732 21.410146 ( 0.0000, 0.0000, 0.0000) 26 O -0.001130 3.090869 25.739210 ( 0.0000, 0.0000, 0.0000) 27 O 4.402182 4.661761 24.679889 ( 0.0000, 0.0000, 0.0000) 28 O 1.990031 4.663016 24.677310 ( 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 3.197614 6.215633 20.152748 ( 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 -0.001246 6.215933 23.360660 ( 0.0000, 0.0000, 0.0000) 38 O 3.197438 6.215477 22.594065 ( 0.0000, 0.0000, 0.0000) 39 O 1.242322 7.773143 21.410055 ( 0.0000, 0.0000, 0.0000) 40 O 5.151928 7.773512 21.410341 ( 0.0000, 0.0000, 0.0000) 41 O -0.000437 6.216163 25.751638 ( 0.0000, 0.0000, 0.0000) 42 O 4.402399 7.771086 24.679644 ( 0.0000, 0.0000, 0.0000) 43 O 1.990426 7.771281 24.677866 ( 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 -0.000495 -0.000557 21.458417 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197103 1.552388 21.455871 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195687 0.000213 24.957294 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000512 3.104417 21.458566 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197009 4.616996 21.408646 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195545 3.106873 24.955671 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000673 6.214907 21.452707 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197194 7.812952 21.408504 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196593 6.216864 24.436363 ( 0.0000, 0.0000, 0.0000) 68 O 3.185130 3.059373 26.634647 ( 0.0000, 0.0000, 0.0000) 69 O 3.195723 0.045291 26.636245 ( 0.0000, 0.0000, 0.0000) 70 O 1.976654 1.551031 24.605272 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001278 7.781672 24.597515 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001168 4.650665 24.597802 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001489 1.552436 24.591794 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:24:28 -3.34 +inf -518.603875 3 1 +0.5511 iter: 2 21:25:28 -1.30 -1.98 -673.216366 35 1 +1.0857 iter: 3 21:26:28 -1.58 -1.11 -517.302034 37 1 +1.2445 iter: 4 21:27:28 -2.37 -2.42 -517.296393 3 1 +1.4965 iter: 5 21:28:27 -2.86 -2.35 -517.058526 4 1 +1.4113 iter: 6 21:29:27 -3.33 -2.68 -516.993548 3 1 +1.4018 iter: 7 21:30:27 -3.46 -3.00 -516.966204 3 1 +1.3446 iter: 8 21:31:27 -4.22 -3.35 -516.967236 3 1 +1.3628 iter: 9 21:32:27 -4.54 -3.50 -516.968301 2 1 +1.3253 iter: 10 21:33:27 -4.80 -3.36 -516.974780 3 1 +1.3937 iter: 11 21:34:27 -5.14 -3.06 -516.965714 2 1 +1.3730 iter: 12 21:35:27 -5.88 -3.69 -516.965258 2 1 +1.3713 iter: 13 21:36:27 -5.68 -3.62 -516.963513 3 1 +1.3460 iter: 14 21:37:27 -5.80 -3.74 -516.963297 3 1 +1.3524 iter: 15 21:38:27 -6.31 -4.12 -516.963282 2 1 +1.3504 iter: 16 21:39:27 -6.33 -4.28 -516.963300 2 1 +1.3600 iter: 17 21:40:27 -6.48 -3.74 -516.963399 2 1 +1.3552 iter: 18 21:41:27 -6.98 -4.30 -516.963136 2 1 +1.3559 iter: 19 21:42:27 -6.98 -4.14 -516.963040 2 1 +1.3508 iter: 20 21:43:27 -7.29 -4.49 -516.963073 2 1 +1.3517 iter: 21 21:44:27 -7.76 -4.47 -516.963078 2 1 +1.3519 Converged after 21 iterations. Dipole moment: (-58.035266, -53.273277, -0.460418) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.349681) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002871) 1 O ( 0.000000, 0.000000, 0.022453) 2 O ( 0.000000, 0.000000, -0.011156) 3 O ( 0.000000, 0.000000, -0.011154) 4 O ( 0.000000, 0.000000, -0.000687) 5 O ( 0.000000, 0.000000, 0.002459) 6 O ( 0.000000, 0.000000, -0.001424) 7 O ( 0.000000, 0.000000, -0.001425) 8 O ( 0.000000, 0.000000, -0.000935) 9 O ( 0.000000, 0.000000, -0.005810) 10 O ( 0.000000, 0.000000, -0.000893) 11 O ( 0.000000, 0.000000, -0.000878) 12 O ( 0.000000, 0.000000, 0.054866) 13 O ( 0.000000, 0.000000, -0.000935) 14 O ( 0.000000, 0.000000, -0.002885) 15 O ( 0.000000, 0.000000, 0.022446) 16 O ( 0.000000, 0.000000, -0.011207) 17 O ( 0.000000, 0.000000, -0.011205) 18 O ( 0.000000, 0.000000, -0.000764) 19 O ( 0.000000, 0.000000, 0.002465) 20 O ( 0.000000, 0.000000, -0.001538) 21 O ( 0.000000, 0.000000, -0.001539) 22 O ( 0.000000, 0.000000, -0.000862) 23 O ( 0.000000, 0.000000, -0.005765) 24 O ( 0.000000, 0.000000, -0.000364) 25 O ( 0.000000, 0.000000, -0.000368) 26 O ( 0.000000, 0.000000, 0.056011) 27 O ( 0.000000, 0.000000, -0.013179) 28 O ( 0.000000, 0.000000, -0.013414) 29 O ( 0.000000, 0.000000, -0.001808) 30 O ( 0.000000, 0.000000, 0.022935) 31 O ( 0.000000, 0.000000, -0.011195) 32 O ( 0.000000, 0.000000, -0.011197) 33 O ( 0.000000, 0.000000, -0.001774) 34 O ( 0.000000, 0.000000, 0.001551) 35 O ( 0.000000, 0.000000, -0.001541) 36 O ( 0.000000, 0.000000, -0.001544) 37 O ( 0.000000, 0.000000, -0.012992) 38 O ( 0.000000, 0.000000, -0.007965) 39 O ( 0.000000, 0.000000, -0.000380) 40 O ( 0.000000, 0.000000, -0.000378) 41 O ( 0.000000, 0.000000, -0.119203) 42 O ( 0.000000, 0.000000, -0.013275) 43 O ( 0.000000, 0.000000, -0.013281) 44 O ( 0.000000, 0.000000, 0.136624) 45 O ( 0.000000, 0.000000, 0.136732) 46 O ( 0.000000, 0.000000, 0.137660) 47 Ru ( 0.000000, 0.000000, -0.172159) 48 Ru ( 0.000000, 0.000000, 0.544523) 49 Ru ( 0.000000, 0.000000, -0.075337) 50 Ru ( 0.000000, 0.000000, 0.038922) 51 Ru ( 0.000000, 0.000000, -0.025067) 52 Ru ( 0.000000, 0.000000, -0.083867) 53 Ru ( 0.000000, 0.000000, 0.029262) 54 Ru ( 0.000000, 0.000000, -0.172420) 55 Ru ( 0.000000, 0.000000, 0.571847) 56 Ru ( 0.000000, 0.000000, -0.075265) 57 Ru ( 0.000000, 0.000000, 0.047557) 58 Ru ( 0.000000, 0.000000, -0.024885) 59 Ru ( 0.000000, 0.000000, 0.063316) 60 Ru ( 0.000000, 0.000000, 0.029657) 61 Ru ( 0.000000, 0.000000, -0.176068) 62 Ru ( 0.000000, 0.000000, 0.571302) 63 Ru ( 0.000000, 0.000000, -0.110171) 64 Ru ( 0.000000, 0.000000, 0.047670) 65 Ru ( 0.000000, 0.000000, -0.058687) 66 Ru ( 0.000000, 0.000000, 0.063581) 67 Ru ( 0.000000, 0.000000, -0.264355) 68 O ( 0.000000, 0.000000, 0.011924) 69 O ( 0.000000, 0.000000, 0.011698) 70 O ( 0.000000, 0.000000, -0.000980) 71 Ni ( 0.000000, 0.000000, 0.016868) 72 Ni ( 0.000000, 0.000000, 0.017234) 73 Ni ( 0.000000, 0.000000, 0.049052) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.792182 Potential: -531.887304 External: +0.000000 XC: -384.277853 Entropy (-ST): -1.721247 Local: +24.270521 -------------------------- Free energy: -517.823702 Extrapolated: -516.963078 Dipole-layer corrected work functions: 5.655570, 7.052440 eV Spin contamination: 1.792072 electrons Fermi level: -6.35400 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50783 0.27440 -6.40648 0.20942 0 341 -6.47142 0.25463 -6.38025 0.18842 0 342 -6.41402 0.21523 -6.34589 0.15991 0 343 -6.35886 0.17072 -6.27469 0.10383 1 340 -6.44971 0.24085 -6.36740 0.17781 1 341 -6.41796 0.21822 -6.35138 0.16448 1 342 -6.35845 0.17037 -6.27703 0.10551 1 343 -6.33157 0.14805 -6.26307 0.09571 No gap Forces in eV/Ang: 0 O -0.00004 -0.00281 -0.37802 1 O 0.00002 0.01607 0.38930 2 O -0.46966 0.00001 -0.66997 3 O 0.46971 0.00004 -0.66997 4 O -0.00043 0.00885 0.02304 5 O -0.00103 0.01523 0.56923 6 O -0.01914 -0.00202 -0.07152 7 O 0.01894 -0.00222 -0.07212 8 O 0.00007 -0.00096 0.01655 9 O 0.00129 -0.01168 0.01993 10 O -0.00023 -0.00128 0.00521 11 O -0.00177 -0.00147 0.00446 12 O 0.00241 -0.01292 -0.00392 13 O -0.00533 -0.00147 -0.00326 14 O -0.00008 -0.00024 -0.37774 15 O 0.00007 -0.01566 0.38960 16 O -0.47639 0.00125 -0.67216 17 O 0.47641 0.00126 -0.67213 18 O -0.00033 -0.01125 0.02190 19 O -0.00109 -0.03386 0.57101 20 O -0.03541 0.00597 -0.06080 21 O 0.03530 0.00619 -0.06122 22 O -0.00009 -0.00077 0.01925 23 O 0.00316 0.01155 0.01698 24 O -0.00296 0.00020 0.01601 25 O 0.00258 0.00078 0.01642 26 O 0.00040 0.00693 -0.00869 27 O 0.00987 -0.01910 0.01716 28 O -0.01415 -0.02027 0.01467 29 O 0.00005 -0.00118 -0.38800 30 O -0.00004 0.00052 0.33614 31 O -0.47637 -0.00133 -0.67204 32 O 0.47632 -0.00136 -0.67205 33 O -0.00022 -0.00039 0.00373 34 O -0.00195 -0.00837 0.53983 35 O -0.03556 -0.00928 -0.06145 36 O 0.03573 -0.00912 -0.06145 37 O -0.00071 -0.00032 -0.00346 38 O 0.00043 -0.00202 -0.00070 39 O -0.00338 -0.00038 0.01608 40 O 0.00305 -0.00064 0.01597 41 O -0.00008 0.00048 -0.02187 42 O 0.01322 0.01484 0.01189 43 O -0.01450 0.01809 0.01351 44 O 0.00001 0.00258 1.50624 45 O 0.00004 -0.00164 1.50617 46 O 0.00000 0.00032 1.48434 47 Ru -0.00001 -0.00194 1.66151 48 Ru -0.00017 -0.00011 -2.44838 49 Ru 0.00002 0.00107 0.20270 50 Ru 0.00028 0.00237 -0.27960 51 Ru 0.00005 -0.01648 -0.01312 52 Ru -0.00023 -0.00074 -0.01747 53 Ru -0.00097 -0.00365 0.02344 54 Ru 0.00004 0.00179 1.66147 55 Ru -0.00007 0.02119 -2.43230 56 Ru -0.00008 -0.00848 0.19965 57 Ru 0.00030 0.01066 -0.28197 58 Ru -0.00025 0.01406 -0.01559 59 Ru -0.00015 0.00347 0.00265 60 Ru -0.00250 0.00433 0.02425 61 Ru -0.00001 -0.00003 1.66992 62 Ru 0.00007 -0.02111 -2.43164 63 Ru 0.00013 -0.00328 0.33717 64 Ru 0.00001 -0.00723 -0.28165 65 Ru -0.00037 -0.00108 0.01305 66 Ru 0.00035 -0.00612 0.00091 67 Ru -0.00161 -0.00108 0.01169 68 O -0.02362 -0.05849 -0.00587 69 O -0.00899 0.04132 -0.00262 70 O 0.00357 -0.00200 -0.00296 71 Ni 0.00029 -0.01970 0.04412 72 Ni -0.00009 0.01886 0.04137 73 Ni 0.00097 -0.00191 -0.01759 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197584 0.010832 20.157695 ( 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 -0.000763 -0.002941 23.351172 ( 0.0000, 0.0000, 0.0000) 9 O 3.196748 -0.001787 22.678603 ( 0.0000, 0.0000, 0.0000) 10 O 1.247263 1.550990 21.418068 ( 0.0000, 0.0000, 0.0000) 11 O 5.147235 1.551057 21.418358 ( 0.0000, 0.0000, 0.0000) 12 O -0.001421 0.011504 25.740702 ( 0.0000, 0.0000, 0.0000) 13 O 4.414528 1.553619 24.607702 ( 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 3.197455 3.092741 20.157228 ( 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 -0.000467 3.107824 23.351112 ( 0.0000, 0.0000, 0.0000) 23 O 3.196186 3.107222 22.680139 ( 0.0000, 0.0000, 0.0000) 24 O 1.242432 4.656246 21.410531 ( 0.0000, 0.0000, 0.0000) 25 O 5.151547 4.655673 21.410991 ( 0.0000, 0.0000, 0.0000) 26 O -0.001184 3.091231 25.739933 ( 0.0000, 0.0000, 0.0000) 27 O 4.402621 4.660863 24.681545 ( 0.0000, 0.0000, 0.0000) 28 O 1.989361 4.662105 24.678516 ( 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 3.197573 6.215593 20.154453 ( 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 -0.001237 6.215883 23.360462 ( 0.0000, 0.0000, 0.0000) 38 O 3.197491 6.215342 22.596363 ( 0.0000, 0.0000, 0.0000) 39 O 1.242165 7.773126 21.410885 ( 0.0000, 0.0000, 0.0000) 40 O 5.152061 7.773537 21.411211 ( 0.0000, 0.0000, 0.0000) 41 O -0.000455 6.216201 25.750340 ( 0.0000, 0.0000, 0.0000) 42 O 4.403011 7.771790 24.680967 ( 0.0000, 0.0000, 0.0000) 43 O 1.989798 7.772069 24.679071 ( 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 -0.000478 -0.001026 21.458219 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197105 1.552387 21.455194 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195685 0.000280 24.957347 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000511 3.104815 21.458282 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196974 4.617292 21.410386 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195457 3.106869 24.955743 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000709 6.214854 21.452447 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197198 7.812433 21.410197 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196579 6.216827 24.438106 ( 0.0000, 0.0000, 0.0000) 68 O 3.183866 3.057283 26.633741 ( 0.0000, 0.0000, 0.0000) 69 O 3.195254 0.046530 26.635402 ( 0.0000, 0.0000, 0.0000) 70 O 1.976367 1.550924 24.605125 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001259 7.781774 24.598987 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001192 4.650526 24.599224 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001412 1.552357 24.591174 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:46:43 -3.43 +inf -517.746723 3 1 +0.7408 iter: 2 21:47:43 -1.65 -2.14 -603.244233 36 1 +0.2891 iter: 3 21:48:43 -1.79 -1.23 -517.223531 36 1 +0.7506 iter: 4 21:49:43 -2.78 -2.32 -517.281553 3 1 +1.2928 iter: 5 21:50:43 -3.22 -2.33 -517.052663 4 1 +1.4044 iter: 6 21:51:43 -3.52 -2.64 -516.982109 3 1 +1.3940 iter: 7 21:52:43 -3.74 -3.08 -516.962966 3 1 +1.3454 iter: 8 21:53:43 -4.45 -3.54 -516.965020 3 1 +1.3444 iter: 9 21:54:43 -4.87 -3.77 -516.965130 3 1 +1.3302 iter: 10 21:55:43 -5.17 -3.69 -516.965878 3 1 +1.3533 iter: 11 21:56:43 -5.62 -3.55 -516.964770 2 1 +1.3462 iter: 12 21:57:43 -5.96 -3.86 -516.965761 2 1 +1.3621 iter: 13 21:58:43 -5.74 -3.50 -516.965113 3 1 +1.3438 iter: 14 21:59:42 -5.91 -3.87 -516.963666 3 1 +1.3370 iter: 15 22:00:42 -6.30 -4.07 -516.964061 2 1 +1.3326 iter: 16 22:01:42 -6.30 -3.97 -516.963713 2 1 +1.3406 iter: 17 22:02:42 -6.65 -4.20 -516.963954 2 1 +1.3351 iter: 18 22:03:42 -6.66 -4.10 -516.963694 2 1 +1.3430 iter: 19 22:04:42 -6.92 -4.07 -516.963823 2 1 +1.3409 iter: 20 22:05:42 -7.26 -4.70 -516.963743 2 1 +1.3382 iter: 21 22:06:41 -7.53 -4.67 -516.963779 2 1 +1.3386 Converged after 21 iterations. Dipole moment: (-58.037017, -53.214154, -0.459845) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.338213) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002872) 1 O ( 0.000000, 0.000000, 0.022574) 2 O ( 0.000000, 0.000000, -0.011162) 3 O ( 0.000000, 0.000000, -0.011160) 4 O ( 0.000000, 0.000000, -0.000671) 5 O ( 0.000000, 0.000000, 0.002449) 6 O ( 0.000000, 0.000000, -0.001441) 7 O ( 0.000000, 0.000000, -0.001442) 8 O ( 0.000000, 0.000000, -0.001134) 9 O ( 0.000000, 0.000000, -0.005557) 10 O ( 0.000000, 0.000000, -0.000851) 11 O ( 0.000000, 0.000000, -0.000835) 12 O ( 0.000000, 0.000000, 0.049368) 13 O ( 0.000000, 0.000000, -0.000961) 14 O ( 0.000000, 0.000000, -0.002887) 15 O ( 0.000000, 0.000000, 0.022567) 16 O ( 0.000000, 0.000000, -0.011218) 17 O ( 0.000000, 0.000000, -0.011216) 18 O ( 0.000000, 0.000000, -0.000754) 19 O ( 0.000000, 0.000000, 0.002454) 20 O ( 0.000000, 0.000000, -0.001547) 21 O ( 0.000000, 0.000000, -0.001548) 22 O ( 0.000000, 0.000000, -0.001059) 23 O ( 0.000000, 0.000000, -0.005508) 24 O ( 0.000000, 0.000000, -0.000362) 25 O ( 0.000000, 0.000000, -0.000365) 26 O ( 0.000000, 0.000000, 0.050505) 27 O ( 0.000000, 0.000000, -0.012916) 28 O ( 0.000000, 0.000000, -0.013172) 29 O ( 0.000000, 0.000000, -0.001836) 30 O ( 0.000000, 0.000000, 0.023035) 31 O ( 0.000000, 0.000000, -0.011205) 32 O ( 0.000000, 0.000000, -0.011206) 33 O ( 0.000000, 0.000000, -0.001761) 34 O ( 0.000000, 0.000000, 0.001585) 35 O ( 0.000000, 0.000000, -0.001551) 36 O ( 0.000000, 0.000000, -0.001554) 37 O ( 0.000000, 0.000000, -0.012517) 38 O ( 0.000000, 0.000000, -0.007916) 39 O ( 0.000000, 0.000000, -0.000378) 40 O ( 0.000000, 0.000000, -0.000374) 41 O ( 0.000000, 0.000000, -0.116148) 42 O ( 0.000000, 0.000000, -0.013039) 43 O ( 0.000000, 0.000000, -0.013044) 44 O ( 0.000000, 0.000000, 0.136578) 45 O ( 0.000000, 0.000000, 0.136695) 46 O ( 0.000000, 0.000000, 0.137583) 47 Ru ( 0.000000, 0.000000, -0.171645) 48 Ru ( 0.000000, 0.000000, 0.544805) 49 Ru ( 0.000000, 0.000000, -0.075374) 50 Ru ( 0.000000, 0.000000, 0.038831) 51 Ru ( 0.000000, 0.000000, -0.024433) 52 Ru ( 0.000000, 0.000000, -0.081607) 53 Ru ( 0.000000, 0.000000, 0.028513) 54 Ru ( 0.000000, 0.000000, -0.171967) 55 Ru ( 0.000000, 0.000000, 0.571712) 56 Ru ( 0.000000, 0.000000, -0.075310) 57 Ru ( 0.000000, 0.000000, 0.047167) 58 Ru ( 0.000000, 0.000000, -0.024259) 59 Ru ( 0.000000, 0.000000, 0.062584) 60 Ru ( 0.000000, 0.000000, 0.028920) 61 Ru ( 0.000000, 0.000000, -0.175709) 62 Ru ( 0.000000, 0.000000, 0.571088) 63 Ru ( 0.000000, 0.000000, -0.109892) 64 Ru ( 0.000000, 0.000000, 0.047279) 65 Ru ( 0.000000, 0.000000, -0.057228) 66 Ru ( 0.000000, 0.000000, 0.062864) 67 Ru ( 0.000000, 0.000000, -0.260487) 68 O ( 0.000000, 0.000000, 0.011463) 69 O ( 0.000000, 0.000000, 0.011234) 70 O ( 0.000000, 0.000000, -0.001005) 71 Ni ( 0.000000, 0.000000, 0.015364) 72 Ni ( 0.000000, 0.000000, 0.015747) 73 Ni ( 0.000000, 0.000000, 0.045826) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.675656 Potential: -531.789473 External: +0.000000 XC: -384.263141 Entropy (-ST): -1.720736 Local: +24.273547 -------------------------- Free energy: -517.824147 Extrapolated: -516.963779 Dipole-layer corrected work functions: 5.655239, 7.050370 eV Spin contamination: 1.773063 electrons Fermi level: -6.35280 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50675 0.27446 -6.40632 0.21023 0 341 -6.46874 0.25374 -6.37928 0.18860 0 342 -6.41259 0.21506 -6.34380 0.15917 0 343 -6.35799 0.17099 -6.27318 0.10361 1 340 -6.44764 0.24026 -6.36723 0.17867 1 341 -6.41569 0.21741 -6.35068 0.16490 1 342 -6.35803 0.17102 -6.27601 0.10564 1 343 -6.32963 0.14744 -6.26214 0.09590 No gap Forces in eV/Ang: 0 O -0.00005 -0.00251 -0.37873 1 O 0.00001 0.01594 0.39226 2 O -0.46889 0.00002 -0.67030 3 O 0.46895 0.00005 -0.67030 4 O -0.00046 0.01338 0.00564 5 O -0.00102 0.01390 0.57053 6 O -0.01929 -0.00211 -0.06827 7 O 0.01907 -0.00233 -0.06889 8 O 0.00014 -0.00377 0.00174 9 O 0.00225 -0.00992 0.00200 10 O -0.00547 -0.00160 0.00028 11 O 0.00457 -0.00201 -0.00046 12 O 0.00255 -0.00623 -0.00308 13 O -0.00337 -0.00129 -0.00112 14 O -0.00009 -0.00056 -0.37846 15 O 0.00008 -0.01556 0.39256 16 O -0.47554 0.00124 -0.67242 17 O 0.47555 0.00125 -0.67238 18 O -0.00022 -0.01318 0.00767 19 O -0.00113 -0.03274 0.57207 20 O -0.03475 0.00654 -0.05931 21 O 0.03463 0.00673 -0.05978 22 O -0.00007 0.00305 0.00189 23 O 0.00415 0.00857 -0.00010 24 O 0.00327 0.00260 0.01102 25 O -0.00302 0.00353 0.01124 26 O 0.00019 -0.00007 -0.00936 27 O -0.00435 -0.00129 0.00878 28 O 0.00363 -0.00091 0.00835 29 O 0.00006 -0.00121 -0.38884 30 O -0.00003 0.00056 0.34015 31 O -0.47551 -0.00132 -0.67229 32 O 0.47546 -0.00135 -0.67230 33 O 0.00034 -0.00006 -0.01371 34 O -0.00213 -0.00839 0.53973 35 O -0.03493 -0.00989 -0.06000 36 O 0.03510 -0.00966 -0.06003 37 O -0.00091 -0.00009 0.00420 38 O -0.00035 -0.00292 -0.00619 39 O 0.00383 -0.00333 0.01028 40 O -0.00332 -0.00396 0.01009 41 O 0.00062 -0.00084 0.01265 42 O -0.00220 -0.00134 0.00497 43 O 0.00321 0.00045 0.00680 44 O 0.00001 0.00246 1.50177 45 O 0.00004 -0.00149 1.50170 46 O -0.00001 0.00033 1.48029 47 Ru -0.00001 -0.00182 1.65884 48 Ru -0.00019 -0.00010 -2.44486 49 Ru 0.00002 -0.00203 0.21250 50 Ru 0.00029 0.00221 -0.28058 51 Ru -0.00053 0.00102 0.00477 52 Ru -0.00060 -0.00187 0.01530 53 Ru -0.00132 0.00304 -0.00469 54 Ru 0.00004 0.00166 1.65881 55 Ru -0.00007 0.02091 -2.42893 56 Ru -0.00011 -0.00553 0.20856 57 Ru 0.00033 0.01048 -0.28256 58 Ru -0.00071 -0.00280 0.00443 59 Ru 0.00002 -0.00274 -0.00063 60 Ru -0.00212 -0.00614 -0.00498 61 Ru -0.00001 -0.00003 1.66700 62 Ru 0.00008 -0.02083 -2.42814 63 Ru 0.00007 -0.00340 0.35219 64 Ru 0.00002 -0.00686 -0.28210 65 Ru -0.00020 -0.00032 0.02624 66 Ru 0.00004 0.00288 -0.00017 67 Ru -0.00241 -0.00084 0.01757 68 O -0.01924 -0.06299 0.03042 69 O -0.00948 0.04961 0.03006 70 O 0.00297 -0.00234 -0.00519 71 Ni -0.00015 -0.01486 0.01819 72 Ni -0.00081 0.01219 0.01649 73 Ni -0.00012 -0.00227 0.00287 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197583 0.010362 20.158534 ( 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 -0.000747 -0.003051 23.351765 ( 0.0000, 0.0000, 0.0000) 9 O 3.196806 -0.002099 22.679869 ( 0.0000, 0.0000, 0.0000) 10 O 1.247435 1.550904 21.417870 ( 0.0000, 0.0000, 0.0000) 11 O 5.147025 1.550984 21.418137 ( 0.0000, 0.0000, 0.0000) 12 O -0.001197 0.011075 25.741452 ( 0.0000, 0.0000, 0.0000) 13 O 4.414762 1.553563 24.606915 ( 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 3.197438 3.092973 20.158155 ( 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 -0.000446 3.107821 23.351660 ( 0.0000, 0.0000, 0.0000) 23 O 3.196342 3.107558 22.681408 ( 0.0000, 0.0000, 0.0000) 24 O 1.242495 4.656183 21.411607 ( 0.0000, 0.0000, 0.0000) 25 O 5.151423 4.655611 21.412155 ( 0.0000, 0.0000, 0.0000) 26 O -0.001148 3.091110 25.740298 ( 0.0000, 0.0000, 0.0000) 27 O 4.402573 4.660947 24.683802 ( 0.0000, 0.0000, 0.0000) 28 O 1.989139 4.662106 24.680156 ( 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 3.197572 6.215591 20.155166 ( 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 -0.001142 6.215872 23.361536 ( 0.0000, 0.0000, 0.0000) 38 O 3.197600 6.215096 22.599430 ( 0.0000, 0.0000, 0.0000) 39 O 1.242240 7.773078 21.411976 ( 0.0000, 0.0000, 0.0000) 40 O 5.151978 7.773512 21.412341 ( 0.0000, 0.0000, 0.0000) 41 O -0.000391 6.216164 25.750619 ( 0.0000, 0.0000, 0.0000) 42 O 4.403229 7.771519 24.682697 ( 0.0000, 0.0000, 0.0000) 43 O 1.989571 7.771967 24.680631 ( 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 -0.000486 -0.001283 21.458360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197095 1.552317 21.455457 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195662 0.000144 24.957898 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000538 3.104928 21.458335 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196923 4.617561 21.411709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195333 3.106981 24.956285 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000755 6.214779 21.453212 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197190 7.811925 21.411516 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196558 6.216805 24.439811 ( 0.0000, 0.0000, 0.0000) 68 O 3.181996 3.053326 26.633856 ( 0.0000, 0.0000, 0.0000) 69 O 3.194515 0.049253 26.635562 ( 0.0000, 0.0000, 0.0000) 70 O 1.976188 1.550755 24.604485 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001246 7.781774 24.600101 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001227 4.650489 24.600271 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001389 1.552218 24.591011 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:08:57 -3.82 +inf -516.974487 3 1 +1.2748 iter: 2 22:09:57 -3.52 -3.10 -517.973131 3 1 +1.6248 iter: 3 22:10:57 -3.55 -2.07 -516.968522 3 1 +1.4367 iter: 4 22:11:57 -4.28 -3.35 -516.966427 3 1 +1.3794 iter: 5 22:12:57 -4.83 -3.91 -516.966226 2 1 +1.3642 iter: 6 22:13:57 -5.17 -3.76 -516.965372 2 1 +1.3547 iter: 7 22:14:57 -5.65 -4.01 -516.964868 2 1 +1.3513 iter: 8 22:15:57 -5.55 -3.96 -516.966664 2 1 +1.3209 iter: 9 22:16:57 -5.83 -3.49 -516.964261 2 1 +1.3271 iter: 10 22:17:57 -6.26 -4.07 -516.964395 2 1 +1.3288 iter: 11 22:18:57 -6.54 -4.15 -516.964288 2 1 +1.3279 iter: 12 22:19:57 -6.93 -4.18 -516.964296 1 1 +1.3281 iter: 13 22:20:57 -7.06 -4.26 -516.964690 2 1 +1.3267 iter: 14 22:21:57 -6.81 -4.04 -516.964558 2 1 +1.3347 iter: 15 22:22:57 -7.18 -4.22 -516.964567 2 1 +1.3337 iter: 16 22:23:57 -7.12 -4.45 -516.964577 2 1 +1.3353 iter: 17 22:24:57 -6.97 -4.24 -516.964480 2 1 +1.3315 iter: 18 22:25:57 -6.91 -4.54 -516.964745 2 1 +1.3309 iter: 19 22:26:57 -7.39 -4.70 -516.964600 2 1 +1.3291 iter: 20 22:27:57 -7.71 -4.66 -516.964567 2 1 +1.3284 Converged after 20 iterations. Dipole moment: (-58.059445, -53.255989, -0.459374) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.331152) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002950) 1 O ( 0.000000, 0.000000, 0.022715) 2 O ( 0.000000, 0.000000, -0.011350) 3 O ( 0.000000, 0.000000, -0.011348) 4 O ( 0.000000, 0.000000, -0.000682) 5 O ( 0.000000, 0.000000, 0.002535) 6 O ( 0.000000, 0.000000, -0.001473) 7 O ( 0.000000, 0.000000, -0.001473) 8 O ( 0.000000, 0.000000, -0.001044) 9 O ( 0.000000, 0.000000, -0.005431) 10 O ( 0.000000, 0.000000, -0.000856) 11 O ( 0.000000, 0.000000, -0.000837) 12 O ( 0.000000, 0.000000, 0.050015) 13 O ( 0.000000, 0.000000, -0.000942) 14 O ( 0.000000, 0.000000, -0.002967) 15 O ( 0.000000, 0.000000, 0.022707) 16 O ( 0.000000, 0.000000, -0.011411) 17 O ( 0.000000, 0.000000, -0.011410) 18 O ( 0.000000, 0.000000, -0.000767) 19 O ( 0.000000, 0.000000, 0.002540) 20 O ( 0.000000, 0.000000, -0.001573) 21 O ( 0.000000, 0.000000, -0.001575) 22 O ( 0.000000, 0.000000, -0.000963) 23 O ( 0.000000, 0.000000, -0.005376) 24 O ( 0.000000, 0.000000, -0.000355) 25 O ( 0.000000, 0.000000, -0.000358) 26 O ( 0.000000, 0.000000, 0.051295) 27 O ( 0.000000, 0.000000, -0.012981) 28 O ( 0.000000, 0.000000, -0.013271) 29 O ( 0.000000, 0.000000, -0.001925) 30 O ( 0.000000, 0.000000, 0.023165) 31 O ( 0.000000, 0.000000, -0.011396) 32 O ( 0.000000, 0.000000, -0.011398) 33 O ( 0.000000, 0.000000, -0.001772) 34 O ( 0.000000, 0.000000, 0.001570) 35 O ( 0.000000, 0.000000, -0.001577) 36 O ( 0.000000, 0.000000, -0.001581) 37 O ( 0.000000, 0.000000, -0.012895) 38 O ( 0.000000, 0.000000, -0.007973) 39 O ( 0.000000, 0.000000, -0.000373) 40 O ( 0.000000, 0.000000, -0.000367) 41 O ( 0.000000, 0.000000, -0.126016) 42 O ( 0.000000, 0.000000, -0.013139) 43 O ( 0.000000, 0.000000, -0.013143) 44 O ( 0.000000, 0.000000, 0.137836) 45 O ( 0.000000, 0.000000, 0.137959) 46 O ( 0.000000, 0.000000, 0.138830) 47 Ru ( 0.000000, 0.000000, -0.173737) 48 Ru ( 0.000000, 0.000000, 0.549416) 49 Ru ( 0.000000, 0.000000, -0.076204) 50 Ru ( 0.000000, 0.000000, 0.039036) 51 Ru ( 0.000000, 0.000000, -0.024374) 52 Ru ( 0.000000, 0.000000, -0.079793) 53 Ru ( 0.000000, 0.000000, 0.028842) 54 Ru ( 0.000000, 0.000000, -0.174111) 55 Ru ( 0.000000, 0.000000, 0.576162) 56 Ru ( 0.000000, 0.000000, -0.076158) 57 Ru ( 0.000000, 0.000000, 0.047355) 58 Ru ( 0.000000, 0.000000, -0.024186) 59 Ru ( 0.000000, 0.000000, 0.062822) 60 Ru ( 0.000000, 0.000000, 0.029286) 61 Ru ( 0.000000, 0.000000, -0.178000) 62 Ru ( 0.000000, 0.000000, 0.575497) 63 Ru ( 0.000000, 0.000000, -0.110755) 64 Ru ( 0.000000, 0.000000, 0.047467) 65 Ru ( 0.000000, 0.000000, -0.057184) 66 Ru ( 0.000000, 0.000000, 0.063105) 67 Ru ( 0.000000, 0.000000, -0.260734) 68 O ( 0.000000, 0.000000, 0.011756) 69 O ( 0.000000, 0.000000, 0.011507) 70 O ( 0.000000, 0.000000, -0.000989) 71 Ni ( 0.000000, 0.000000, 0.013485) 72 Ni ( 0.000000, 0.000000, 0.013910) 73 Ni ( 0.000000, 0.000000, 0.044630) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.580517 Potential: -531.721575 External: +0.000000 XC: -384.240312 Entropy (-ST): -1.720117 Local: +24.276861 -------------------------- Free energy: -517.824626 Extrapolated: -516.964567 Dipole-layer corrected work functions: 5.654239, 7.047941 eV Spin contamination: 1.797304 electrons Fermi level: -6.35109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50501 0.27445 -6.40464 0.21026 0 341 -6.46451 0.25220 -6.37768 0.18870 0 342 -6.41085 0.21504 -6.34182 0.15895 0 343 -6.35653 0.17120 -6.27183 0.10387 1 340 -6.44547 0.23995 -6.36632 0.17933 1 341 -6.41318 0.21681 -6.34954 0.16537 1 342 -6.35663 0.17128 -6.27474 0.10596 1 343 -6.32741 0.14703 -6.26038 0.09587 No gap Forces in eV/Ang: 0 O -0.00006 -0.00240 -0.37820 1 O 0.00000 0.01617 0.39388 2 O -0.46822 0.00002 -0.66960 3 O 0.46829 0.00005 -0.66960 4 O -0.00057 0.01247 -0.00290 5 O -0.00102 0.01130 0.57335 6 O -0.01964 -0.00208 -0.06629 7 O 0.01940 -0.00234 -0.06694 8 O -0.00025 -0.00238 -0.00771 9 O 0.00289 -0.00589 -0.01181 10 O -0.00986 -0.00173 0.00405 11 O 0.00980 -0.00259 0.00325 12 O 0.00108 -0.00119 -0.00345 13 O -0.00399 -0.00128 0.00550 14 O -0.00010 -0.00079 -0.37789 15 O 0.00008 -0.01578 0.39409 16 O -0.47484 0.00122 -0.67168 17 O 0.47485 0.00122 -0.67164 18 O -0.00019 -0.01080 -0.00138 19 O -0.00122 -0.03052 0.57461 20 O -0.03462 0.00639 -0.05764 21 O 0.03453 0.00660 -0.05815 22 O -0.00052 0.00249 -0.00801 23 O 0.00413 0.00093 -0.01385 24 O 0.00600 0.00634 0.00482 25 O -0.00464 0.00748 0.00425 26 O -0.00096 -0.00445 -0.00963 27 O -0.01086 -0.00295 -0.00139 28 O 0.01433 0.00061 0.00274 29 O 0.00005 -0.00122 -0.38847 30 O -0.00006 0.00056 0.34182 31 O -0.47481 -0.00130 -0.67155 32 O 0.47475 -0.00133 -0.67156 33 O 0.00030 -0.00080 -0.01574 34 O -0.00228 -0.00862 0.54839 35 O -0.03465 -0.00995 -0.05881 36 O 0.03484 -0.00969 -0.05884 37 O -0.00230 -0.00070 -0.00476 38 O -0.00172 -0.00289 -0.03080 39 O 0.00746 -0.00761 0.00329 40 O -0.00616 -0.00853 0.00259 41 O 0.00048 -0.00122 0.02350 42 O -0.01206 0.00192 -0.00219 43 O 0.01485 0.00026 0.00081 44 O 0.00001 0.00249 1.50194 45 O 0.00004 -0.00146 1.50185 46 O -0.00002 0.00031 1.48057 47 Ru -0.00001 -0.00172 1.65822 48 Ru -0.00020 -0.00009 -2.44061 49 Ru 0.00006 -0.00397 0.22280 50 Ru 0.00031 0.00210 -0.27886 51 Ru -0.00059 0.00709 0.00882 52 Ru -0.00098 -0.00224 0.02694 53 Ru -0.00050 0.01340 -0.02362 54 Ru 0.00005 0.00154 1.65817 55 Ru -0.00006 0.02075 -2.42517 56 Ru -0.00010 -0.00389 0.21971 57 Ru 0.00035 0.01121 -0.27859 58 Ru -0.00062 -0.00810 0.00989 59 Ru 0.00046 -0.00683 -0.00390 60 Ru -0.00090 -0.01945 -0.02190 61 Ru -0.00001 -0.00001 1.66628 62 Ru 0.00010 -0.02068 -2.42438 63 Ru 0.00015 -0.00342 0.36138 64 Ru 0.00003 -0.00736 -0.27805 65 Ru 0.00026 0.00037 0.02501 66 Ru 0.00007 0.00931 -0.00190 67 Ru -0.00368 -0.00090 0.04082 68 O 0.00150 -0.05606 0.03897 69 O -0.00929 0.06037 0.04329 70 O 0.00406 -0.00281 -0.00275 71 Ni -0.00031 -0.01210 0.01108 72 Ni -0.00141 0.00692 0.00990 73 Ni -0.00016 -0.00264 0.01107 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197570 0.010218 20.159319 ( 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 -0.000717 -0.003480 23.352286 ( 0.0000, 0.0000, 0.0000) 9 O 3.196959 -0.002681 22.681280 ( 0.0000, 0.0000, 0.0000) 10 O 1.247464 1.550742 21.417456 ( 0.0000, 0.0000, 0.0000) 11 O 5.146945 1.550823 21.417669 ( 0.0000, 0.0000, 0.0000) 12 O -0.000840 0.010645 25.742446 ( 0.0000, 0.0000, 0.0000) 13 O 4.414905 1.553447 24.605927 ( 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 3.197412 3.092751 20.159180 ( 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 -0.000416 3.108084 23.352049 ( 0.0000, 0.0000, 0.0000) 23 O 3.196670 3.108090 22.682763 ( 0.0000, 0.0000, 0.0000) 24 O 1.242799 4.656158 21.413232 ( 0.0000, 0.0000, 0.0000) 25 O 5.151060 4.655623 21.413886 ( 0.0000, 0.0000, 0.0000) 26 O -0.001084 3.090635 25.740597 ( 0.0000, 0.0000, 0.0000) 27 O 4.402252 4.661621 24.686740 ( 0.0000, 0.0000, 0.0000) 28 O 1.989125 4.662683 24.682300 ( 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 3.197600 6.215601 20.155310 ( 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 -0.001012 6.215866 23.363530 ( 0.0000, 0.0000, 0.0000) 38 O 3.197744 6.214682 22.603775 ( 0.0000, 0.0000, 0.0000) 39 O 1.242594 7.772914 21.413566 ( 0.0000, 0.0000, 0.0000) 40 O 5.151642 7.773345 21.413961 ( 0.0000, 0.0000, 0.0000) 41 O -0.000258 6.216045 25.752120 ( 0.0000, 0.0000, 0.0000) 42 O 4.403260 7.770586 24.684870 ( 0.0000, 0.0000, 0.0000) 43 O 1.989540 7.771272 24.682609 ( 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 -0.000518 -0.001485 21.458818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197059 1.552156 21.456546 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195628 -0.000011 24.958493 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000599 3.104884 21.458677 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196853 4.617894 21.413175 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195158 3.106958 24.956911 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000816 6.214677 21.454960 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197176 7.811322 21.413036 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196461 6.216769 24.443176 ( 0.0000, 0.0000, 0.0000) 68 O 3.179518 3.046932 26.634559 ( 0.0000, 0.0000, 0.0000) 69 O 3.193299 0.054183 26.636481 ( 0.0000, 0.0000, 0.0000) 70 O 1.976120 1.550462 24.603462 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001250 7.781640 24.601496 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001309 4.650488 24.601535 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001405 1.551962 24.591220 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:30:12 -3.40 +inf -517.166258 3 1 +1.5319 iter: 2 22:31:12 -2.19 -2.42 -541.818257 3 1 -0.2834 iter: 3 22:32:13 -2.43 -1.42 -518.058985 4 1 +0.0820 iter: 4 22:33:13 -2.85 -2.07 -517.017231 4 1 +0.6902 iter: 5 22:34:13 -3.26 -2.59 -516.979859 3 1 +0.9624 iter: 6 22:35:13 -3.63 -2.80 -516.963081 3 1 +1.1413 iter: 7 22:36:13 -4.03 -3.17 -516.961150 3 1 +1.2225 iter: 8 22:37:13 -4.34 -3.39 -516.962256 2 1 +1.3098 iter: 9 22:38:13 -4.70 -3.48 -516.965899 3 1 +1.3390 iter: 10 22:39:13 -4.94 -3.66 -516.968100 2 1 +1.3626 iter: 11 22:40:13 -5.16 -3.38 -516.968821 2 1 +1.3720 iter: 12 22:41:13 -5.52 -3.38 -516.972680 2 1 +1.3917 iter: 13 22:42:13 -5.42 -3.19 -516.967694 2 1 +1.3668 iter: 14 22:43:13 -5.89 -3.72 -516.968219 2 1 +1.3707 iter: 15 22:44:13 -6.40 -3.55 -516.968015 2 1 +1.3707 iter: 16 22:45:13 -5.40 -3.52 -516.966787 3 1 +1.3652 iter: 17 22:46:13 -5.92 -3.54 -516.965840 2 1 +1.3454 iter: 18 22:47:13 -6.11 -3.86 -516.965505 2 1 +1.3355 iter: 19 22:48:13 -6.28 -4.04 -516.965508 2 1 +1.3372 iter: 20 22:49:13 -6.12 -3.86 -516.965068 3 1 +1.3264 iter: 21 22:50:13 -6.28 -4.07 -516.964930 2 1 +1.3237 iter: 22 22:51:13 -6.55 -4.21 -516.964759 2 1 +1.3223 iter: 23 22:52:13 -6.59 -4.28 -516.964854 2 1 +1.3229 iter: 24 22:53:13 -6.66 -4.45 -516.964693 2 1 +1.3243 iter: 25 22:54:13 -7.17 -4.51 -516.964755 2 1 +1.3225 iter: 26 22:55:13 -7.14 -4.62 -516.964748 2 1 +1.3253 iter: 27 22:56:13 -7.56 -4.40 -516.964792 2 1 +1.3240 Converged after 27 iterations. Dipole moment: (-58.093195, -53.407390, -0.459099) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.324141) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002976) 1 O ( 0.000000, 0.000000, 0.022639) 2 O ( 0.000000, 0.000000, -0.011325) 3 O ( 0.000000, 0.000000, -0.011323) 4 O ( 0.000000, 0.000000, -0.000664) 5 O ( 0.000000, 0.000000, 0.002559) 6 O ( 0.000000, 0.000000, -0.001492) 7 O ( 0.000000, 0.000000, -0.001492) 8 O ( 0.000000, 0.000000, -0.001036) 9 O ( 0.000000, 0.000000, -0.005305) 10 O ( 0.000000, 0.000000, -0.000843) 11 O ( 0.000000, 0.000000, -0.000820) 12 O ( 0.000000, 0.000000, 0.049156) 13 O ( 0.000000, 0.000000, -0.000930) 14 O ( 0.000000, 0.000000, -0.002994) 15 O ( 0.000000, 0.000000, 0.022629) 16 O ( 0.000000, 0.000000, -0.011393) 17 O ( 0.000000, 0.000000, -0.011391) 18 O ( 0.000000, 0.000000, -0.000742) 19 O ( 0.000000, 0.000000, 0.002564) 20 O ( 0.000000, 0.000000, -0.001587) 21 O ( 0.000000, 0.000000, -0.001590) 22 O ( 0.000000, 0.000000, -0.000953) 23 O ( 0.000000, 0.000000, -0.005244) 24 O ( 0.000000, 0.000000, -0.000353) 25 O ( 0.000000, 0.000000, -0.000357) 26 O ( 0.000000, 0.000000, 0.050537) 27 O ( 0.000000, 0.000000, -0.012809) 28 O ( 0.000000, 0.000000, -0.013139) 29 O ( 0.000000, 0.000000, -0.001956) 30 O ( 0.000000, 0.000000, 0.023078) 31 O ( 0.000000, 0.000000, -0.011376) 32 O ( 0.000000, 0.000000, -0.011377) 33 O ( 0.000000, 0.000000, -0.001796) 34 O ( 0.000000, 0.000000, 0.001599) 35 O ( 0.000000, 0.000000, -0.001589) 36 O ( 0.000000, 0.000000, -0.001595) 37 O ( 0.000000, 0.000000, -0.013016) 38 O ( 0.000000, 0.000000, -0.007984) 39 O ( 0.000000, 0.000000, -0.000372) 40 O ( 0.000000, 0.000000, -0.000366) 41 O ( 0.000000, 0.000000, -0.126919) 42 O ( 0.000000, 0.000000, -0.013002) 43 O ( 0.000000, 0.000000, -0.013008) 44 O ( 0.000000, 0.000000, 0.137054) 45 O ( 0.000000, 0.000000, 0.137172) 46 O ( 0.000000, 0.000000, 0.138117) 47 Ru ( 0.000000, 0.000000, -0.173773) 48 Ru ( 0.000000, 0.000000, 0.547270) 49 Ru ( 0.000000, 0.000000, -0.076344) 50 Ru ( 0.000000, 0.000000, 0.038994) 51 Ru ( 0.000000, 0.000000, -0.024366) 52 Ru ( 0.000000, 0.000000, -0.078635) 53 Ru ( 0.000000, 0.000000, 0.028659) 54 Ru ( 0.000000, 0.000000, -0.174187) 55 Ru ( 0.000000, 0.000000, 0.574142) 56 Ru ( 0.000000, 0.000000, -0.076339) 57 Ru ( 0.000000, 0.000000, 0.047285) 58 Ru ( 0.000000, 0.000000, -0.024157) 59 Ru ( 0.000000, 0.000000, 0.062999) 60 Ru ( 0.000000, 0.000000, 0.029135) 61 Ru ( 0.000000, 0.000000, -0.178169) 62 Ru ( 0.000000, 0.000000, 0.573494) 63 Ru ( 0.000000, 0.000000, -0.110747) 64 Ru ( 0.000000, 0.000000, 0.047396) 65 Ru ( 0.000000, 0.000000, -0.057016) 66 Ru ( 0.000000, 0.000000, 0.063248) 67 Ru ( 0.000000, 0.000000, -0.258388) 68 O ( 0.000000, 0.000000, 0.011600) 69 O ( 0.000000, 0.000000, 0.011341) 70 O ( 0.000000, 0.000000, -0.000983) 71 Ni ( 0.000000, 0.000000, 0.012640) 72 Ni ( 0.000000, 0.000000, 0.013111) 73 Ni ( 0.000000, 0.000000, 0.043138) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.100875 Potential: -531.331958 External: +0.000000 XC: -384.155215 Entropy (-ST): -1.720683 Local: +24.281848 -------------------------- Free energy: -517.825134 Extrapolated: -516.964792 Dipole-layer corrected work functions: 5.654518, 7.047384 eV Spin contamination: 1.792139 electrons Fermi level: -6.35095 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50429 0.27417 -6.40487 0.21054 0 341 -6.46478 0.25245 -6.37742 0.18860 0 342 -6.41060 0.21495 -6.34199 0.15921 0 343 -6.35604 0.17091 -6.27144 0.10369 1 340 -6.44551 0.24008 -6.36679 0.17984 1 341 -6.41358 0.21721 -6.34925 0.16525 1 342 -6.35553 0.17048 -6.27501 0.10625 1 343 -6.32734 0.14708 -6.26009 0.09576 No gap Forces in eV/Ang: 0 O -0.00008 -0.00285 -0.37699 1 O -0.00002 0.01670 0.39468 2 O -0.46868 0.00001 -0.66939 3 O 0.46877 0.00005 -0.66939 4 O -0.00063 0.00662 -0.00150 5 O -0.00102 0.00742 0.57616 6 O -0.02075 -0.00201 -0.06638 7 O 0.02049 -0.00230 -0.06709 8 O -0.00077 0.00481 -0.00825 9 O 0.00297 -0.00061 -0.01874 10 O -0.01217 -0.00166 0.01478 11 O 0.01249 -0.00296 0.01403 12 O -0.00130 -0.00204 -0.00104 13 O -0.00123 -0.00180 0.01425 14 O -0.00012 -0.00054 -0.37662 15 O 0.00007 -0.01625 0.39477 16 O -0.47530 0.00123 -0.67147 17 O 0.47531 0.00123 -0.67142 18 O -0.00016 -0.00498 -0.00287 19 O -0.00134 -0.02736 0.57727 20 O -0.03545 0.00571 -0.05778 21 O 0.03535 0.00599 -0.05827 22 O -0.00110 -0.00451 -0.00793 23 O 0.00323 -0.00734 -0.02188 24 O 0.00451 0.00829 -0.00077 25 O -0.00124 0.00906 -0.00311 26 O -0.00177 -0.00505 -0.00651 27 O -0.01322 -0.02160 -0.00116 28 O 0.02040 -0.01515 0.00048 29 O 0.00004 -0.00120 -0.38745 30 O -0.00012 0.00050 0.34268 31 O -0.47526 -0.00131 -0.67134 32 O 0.47521 -0.00135 -0.67135 33 O -0.00026 -0.00187 -0.00060 34 O -0.00233 -0.00897 0.56056 35 O -0.03529 -0.00961 -0.05945 36 O 0.03546 -0.00937 -0.05946 37 O -0.00429 -0.00215 -0.01591 38 O -0.00279 0.00446 -0.04902 39 O 0.00632 -0.01064 -0.00324 40 O -0.00390 -0.01143 -0.00530 41 O -0.00044 -0.00054 0.01936 42 O -0.01789 0.02095 -0.00286 43 O 0.02144 0.01587 -0.00088 44 O 0.00000 0.00262 1.50051 45 O 0.00004 -0.00152 1.50038 46 O -0.00004 0.00031 1.47946 47 Ru -0.00000 -0.00180 1.66244 48 Ru -0.00022 -0.00004 -2.44219 49 Ru 0.00014 -0.00509 0.22907 50 Ru 0.00034 0.00199 -0.27913 51 Ru -0.00023 0.00426 0.00307 52 Ru -0.00080 -0.00210 0.01654 53 Ru -0.00113 0.02106 -0.01135 54 Ru 0.00006 0.00158 1.66236 55 Ru -0.00004 0.02085 -2.42756 56 Ru -0.00007 -0.00365 0.22742 57 Ru 0.00043 0.01277 -0.27691 58 Ru -0.00021 -0.00463 0.00546 59 Ru 0.00142 -0.00869 -0.00639 60 Ru -0.00146 -0.02791 -0.01601 61 Ru -0.00001 0.00001 1.67068 62 Ru 0.00012 -0.02082 -2.42695 63 Ru 0.00035 -0.00308 0.36144 64 Ru 0.00008 -0.00861 -0.27614 65 Ru 0.00127 0.00115 0.01087 66 Ru 0.00041 0.01193 -0.00550 67 Ru -0.00313 -0.00234 0.04027 68 O 0.03366 -0.03251 0.01766 69 O -0.00963 0.07965 0.02827 70 O 0.00059 -0.00376 0.00339 71 Ni 0.00018 -0.01231 0.01011 72 Ni -0.00126 0.00483 0.00919 73 Ni 0.00116 -0.00267 0.01214 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197542 0.010270 20.159966 ( 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 -0.000714 -0.003691 23.352633 ( 0.0000, 0.0000, 0.0000) 9 O 3.197134 -0.003175 22.682298 ( 0.0000, 0.0000, 0.0000) 10 O 1.247317 1.550577 21.417409 ( 0.0000, 0.0000, 0.0000) 11 O 5.147040 1.550636 21.417556 ( 0.0000, 0.0000, 0.0000) 12 O -0.000602 0.010026 25.743273 ( 0.0000, 0.0000, 0.0000) 13 O 4.414984 1.553314 24.605397 ( 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 3.197382 3.092422 20.160015 ( 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 -0.000418 3.108154 23.352285 ( 0.0000, 0.0000, 0.0000) 23 O 3.196996 3.108419 22.683615 ( 0.0000, 0.0000, 0.0000) 24 O 1.243118 4.656248 21.414641 ( 0.0000, 0.0000, 0.0000) 25 O 5.150746 4.655762 21.415326 ( 0.0000, 0.0000, 0.0000) 26 O -0.001084 3.090407 25.740763 ( 0.0000, 0.0000, 0.0000) 27 O 4.401863 4.661845 24.688905 ( 0.0000, 0.0000, 0.0000) 28 O 1.989335 4.662919 24.683819 ( 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 3.197606 6.215589 20.155425 ( 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 -0.000983 6.215822 23.365011 ( 0.0000, 0.0000, 0.0000) 38 O 3.197814 6.214477 22.606776 ( 0.0000, 0.0000, 0.0000) 39 O 1.242988 7.772645 21.414891 ( 0.0000, 0.0000, 0.0000) 40 O 5.151302 7.773057 21.415261 ( 0.0000, 0.0000, 0.0000) 41 O -0.000171 6.215927 25.753632 ( 0.0000, 0.0000, 0.0000) 42 O 4.403075 7.770104 24.686396 ( 0.0000, 0.0000, 0.0000) 43 O 1.989745 7.770915 24.684015 ( 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 -0.000552 -0.001626 21.459217 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197016 1.551990 21.457592 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195565 0.000126 24.958791 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000656 3.104814 21.459016 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196818 4.618068 21.414247 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194975 3.106548 24.957098 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000847 6.214620 21.456548 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197168 7.810995 21.414165 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196334 6.216680 24.446443 ( 0.0000, 0.0000, 0.0000) 68 O 3.178259 3.042057 26.634889 ( 0.0000, 0.0000, 0.0000) 69 O 3.192174 0.058997 26.637195 ( 0.0000, 0.0000, 0.0000) 70 O 1.976035 1.550151 24.602730 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001266 7.781252 24.602742 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001411 4.650633 24.602641 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001420 1.551709 24.591679 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:58:28 -3.59 +inf -517.010526 2 1 +1.1898 iter: 2 22:59:30 -2.86 -2.76 -522.860469 3 1 +1.1639 iter: 3 23:00:30 -2.88 -1.69 -516.949262 3 1 +1.2472 iter: 4 23:01:30 -3.72 -3.32 -516.966483 3 1 +1.3152 iter: 5 23:02:30 -4.16 -3.48 -516.966083 3 1 +1.3349 iter: 6 23:03:29 -4.65 -3.49 -516.967527 3 1 +1.3505 iter: 7 23:04:29 -4.70 -3.45 -516.965758 3 1 +1.3097 iter: 8 23:05:29 -5.35 -3.45 -516.964657 2 1 +1.3146 iter: 9 23:06:28 -5.69 -4.06 -516.964875 2 1 +1.3170 iter: 10 23:07:28 -5.99 -4.20 -516.964944 2 1 +1.3176 iter: 11 23:08:28 -6.31 -4.22 -516.965012 2 1 +1.3141 iter: 12 23:09:28 -6.44 -4.12 -516.965148 2 1 +1.3236 iter: 13 23:10:27 -6.90 -3.98 -516.965169 2 1 +1.3216 iter: 14 23:11:27 -7.02 -4.31 -516.964839 2 1 +1.3184 iter: 15 23:12:27 -6.89 -4.31 -516.964860 2 1 +1.3164 iter: 16 23:13:27 -6.91 -4.55 -516.965004 2 1 +1.3116 iter: 17 23:14:27 -6.86 -4.10 -516.964831 2 1 +1.3166 iter: 18 23:15:27 -7.27 -4.67 -516.964930 2 1 +1.3156 iter: 19 23:16:27 -7.65 -4.62 -516.964849 2 1 +1.3164 Converged after 19 iterations. Dipole moment: (-58.105268, -53.587085, -0.459150) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.316789) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003021) 1 O ( 0.000000, 0.000000, 0.022677) 2 O ( 0.000000, 0.000000, -0.011439) 3 O ( 0.000000, 0.000000, -0.011435) 4 O ( 0.000000, 0.000000, -0.000633) 5 O ( 0.000000, 0.000000, 0.002597) 6 O ( 0.000000, 0.000000, -0.001508) 7 O ( 0.000000, 0.000000, -0.001507) 8 O ( 0.000000, 0.000000, -0.001108) 9 O ( 0.000000, 0.000000, -0.005175) 10 O ( 0.000000, 0.000000, -0.000828) 11 O ( 0.000000, 0.000000, -0.000801) 12 O ( 0.000000, 0.000000, 0.047843) 13 O ( 0.000000, 0.000000, -0.000916) 14 O ( 0.000000, 0.000000, -0.003039) 15 O ( 0.000000, 0.000000, 0.022666) 16 O ( 0.000000, 0.000000, -0.011511) 17 O ( 0.000000, 0.000000, -0.011509) 18 O ( 0.000000, 0.000000, -0.000701) 19 O ( 0.000000, 0.000000, 0.002602) 20 O ( 0.000000, 0.000000, -0.001596) 21 O ( 0.000000, 0.000000, -0.001600) 22 O ( 0.000000, 0.000000, -0.001027) 23 O ( 0.000000, 0.000000, -0.005113) 24 O ( 0.000000, 0.000000, -0.000341) 25 O ( 0.000000, 0.000000, -0.000348) 26 O ( 0.000000, 0.000000, 0.049259) 27 O ( 0.000000, 0.000000, -0.012784) 28 O ( 0.000000, 0.000000, -0.013155) 29 O ( 0.000000, 0.000000, -0.002009) 30 O ( 0.000000, 0.000000, 0.023114) 31 O ( 0.000000, 0.000000, -0.011492) 32 O ( 0.000000, 0.000000, -0.011493) 33 O ( 0.000000, 0.000000, -0.001802) 34 O ( 0.000000, 0.000000, 0.001644) 35 O ( 0.000000, 0.000000, -0.001597) 36 O ( 0.000000, 0.000000, -0.001603) 37 O ( 0.000000, 0.000000, -0.013077) 38 O ( 0.000000, 0.000000, -0.008022) 39 O ( 0.000000, 0.000000, -0.000362) 40 O ( 0.000000, 0.000000, -0.000356) 41 O ( 0.000000, 0.000000, -0.127965) 42 O ( 0.000000, 0.000000, -0.013003) 43 O ( 0.000000, 0.000000, -0.013014) 44 O ( 0.000000, 0.000000, 0.137574) 45 O ( 0.000000, 0.000000, 0.137684) 46 O ( 0.000000, 0.000000, 0.138732) 47 Ru ( 0.000000, 0.000000, -0.175282) 48 Ru ( 0.000000, 0.000000, 0.549185) 49 Ru ( 0.000000, 0.000000, -0.076906) 50 Ru ( 0.000000, 0.000000, 0.039233) 51 Ru ( 0.000000, 0.000000, -0.024356) 52 Ru ( 0.000000, 0.000000, -0.076844) 53 Ru ( 0.000000, 0.000000, 0.028484) 54 Ru ( 0.000000, 0.000000, -0.175723) 55 Ru ( 0.000000, 0.000000, 0.576566) 56 Ru ( 0.000000, 0.000000, -0.076948) 57 Ru ( 0.000000, 0.000000, 0.047561) 58 Ru ( 0.000000, 0.000000, -0.024123) 59 Ru ( 0.000000, 0.000000, 0.063301) 60 Ru ( 0.000000, 0.000000, 0.028970) 61 Ru ( 0.000000, 0.000000, -0.179862) 62 Ru ( 0.000000, 0.000000, 0.575973) 63 Ru ( 0.000000, 0.000000, -0.111261) 64 Ru ( 0.000000, 0.000000, 0.047670) 65 Ru ( 0.000000, 0.000000, -0.057064) 66 Ru ( 0.000000, 0.000000, 0.063493) 67 Ru ( 0.000000, 0.000000, -0.257498) 68 O ( 0.000000, 0.000000, 0.011521) 69 O ( 0.000000, 0.000000, 0.011267) 70 O ( 0.000000, 0.000000, -0.000972) 71 Ni ( 0.000000, 0.000000, 0.011573) 72 Ni ( 0.000000, 0.000000, 0.012091) 73 Ni ( 0.000000, 0.000000, 0.041944) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +374.827304 Potential: -531.119834 External: +0.000000 XC: -384.098201 Entropy (-ST): -1.721104 Local: +24.286434 -------------------------- Free energy: -517.825401 Extrapolated: -516.964849 Dipole-layer corrected work functions: 5.654543, 7.047564 eV Spin contamination: 1.801208 electrons Fermi level: -6.35105 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50397 0.27396 -6.40501 0.21057 0 341 -6.46345 0.25158 -6.37761 0.18866 0 342 -6.41082 0.21504 -6.34238 0.15944 0 343 -6.35626 0.17101 -6.27191 0.10396 1 340 -6.44552 0.24001 -6.36734 0.18021 1 341 -6.41324 0.21688 -6.34962 0.16547 1 342 -6.35579 0.17061 -6.27538 0.10645 1 343 -6.32704 0.14675 -6.26017 0.09575 No gap Forces in eV/Ang: 0 O -0.00009 -0.00301 -0.37891 1 O -0.00002 0.01694 0.39647 2 O -0.46859 0.00001 -0.66937 3 O 0.46869 0.00004 -0.66936 4 O -0.00059 0.00090 -0.00425 5 O -0.00100 0.00461 0.58077 6 O -0.02107 -0.00198 -0.06638 7 O 0.02079 -0.00228 -0.06717 8 O -0.00109 0.00164 -0.00472 9 O 0.00228 0.00691 -0.02512 10 O -0.00948 -0.00108 0.01789 11 O 0.01027 -0.00254 0.01738 12 O -0.00344 -0.00051 -0.00233 13 O 0.00403 -0.00253 0.01449 14 O -0.00013 -0.00054 -0.37847 15 O 0.00006 -0.01640 0.39645 16 O -0.47534 0.00118 -0.67147 17 O 0.47536 0.00118 -0.67142 18 O -0.00001 0.00103 -0.00764 19 O -0.00143 -0.02519 0.58186 20 O -0.03570 0.00509 -0.05763 21 O 0.03557 0.00540 -0.05813 22 O -0.00125 -0.00273 -0.00402 23 O 0.00108 -0.01469 -0.02764 24 O 0.00069 0.00653 -0.01140 25 O 0.00343 0.00704 -0.01562 26 O -0.00152 -0.00634 -0.00528 27 O -0.00574 -0.03273 0.00122 28 O 0.01493 -0.02631 -0.00208 29 O 0.00003 -0.00118 -0.38927 30 O -0.00016 0.00044 0.34458 31 O -0.47531 -0.00126 -0.67135 32 O 0.47527 -0.00129 -0.67136 33 O -0.00056 -0.00256 0.00706 34 O -0.00226 -0.00923 0.57207 35 O -0.03539 -0.00924 -0.05960 36 O 0.03551 -0.00903 -0.05966 37 O -0.00576 -0.00328 -0.02277 38 O -0.00315 0.00930 -0.05990 39 O 0.00131 -0.00991 -0.01391 40 O 0.00119 -0.01052 -0.01706 41 O -0.00108 -0.00026 0.00465 42 O -0.01519 0.03356 0.00099 43 O 0.01756 0.02585 -0.00134 44 O 0.00000 0.00258 1.50146 45 O 0.00004 -0.00143 1.50126 46 O -0.00004 0.00031 1.48011 47 Ru 0.00000 -0.00173 1.65953 48 Ru -0.00023 -0.00002 -2.43964 49 Ru 0.00017 -0.00517 0.23788 50 Ru 0.00038 0.00196 -0.27626 51 Ru 0.00036 -0.00072 -0.00010 52 Ru -0.00028 -0.00219 0.00518 53 Ru -0.00080 0.02160 0.00838 54 Ru 0.00006 0.00149 1.65941 55 Ru -0.00003 0.02083 -2.42584 56 Ru -0.00006 -0.00434 0.23733 57 Ru 0.00048 0.01453 -0.27256 58 Ru 0.00041 -0.00018 0.00274 59 Ru 0.00232 -0.00793 -0.00622 60 Ru -0.00196 -0.02845 -0.00487 61 Ru -0.00001 0.00003 1.66782 62 Ru 0.00011 -0.02082 -2.42540 63 Ru 0.00051 -0.00281 0.36626 64 Ru 0.00013 -0.01012 -0.27166 65 Ru 0.00214 0.00074 -0.00239 66 Ru 0.00090 0.01106 -0.00694 67 Ru -0.00024 -0.00317 0.01721 68 O 0.04336 -0.01635 -0.00132 69 O -0.00142 0.06456 -0.00145 70 O -0.00623 -0.00255 0.00318 71 Ni 0.00054 -0.00768 0.00855 72 Ni -0.00055 0.00035 0.00816 73 Ni 0.00155 -0.00266 0.00964 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197512 0.010848 20.159787 ( 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 -0.000739 -0.003805 23.352498 ( 0.0000, 0.0000, 0.0000) 9 O 3.197220 -0.003250 22.681851 ( 0.0000, 0.0000, 0.0000) 10 O 1.247039 1.550529 21.417721 ( 0.0000, 0.0000, 0.0000) 11 O 5.147298 1.550550 21.417833 ( 0.0000, 0.0000, 0.0000) 12 O -0.000664 0.009686 25.743042 ( 0.0000, 0.0000, 0.0000) 13 O 4.414839 1.553236 24.605769 ( 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 3.197371 3.091883 20.159867 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000449 3.108227 23.352144 ( 0.0000, 0.0000, 0.0000) 23 O 3.197104 3.108350 22.682988 ( 0.0000, 0.0000, 0.0000) 24 O 1.243228 4.656389 21.414663 ( 0.0000, 0.0000, 0.0000) 25 O 5.150719 4.655946 21.415253 ( 0.0000, 0.0000, 0.0000) 26 O -0.001127 3.090595 25.740394 ( 0.0000, 0.0000, 0.0000) 27 O 4.401780 4.661516 24.688457 ( 0.0000, 0.0000, 0.0000) 28 O 1.989553 4.662689 24.683414 ( 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 3.197598 6.215571 20.154910 ( 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 -0.001103 6.215773 23.364972 ( 0.0000, 0.0000, 0.0000) 38 O 3.197743 6.214652 22.605586 ( 0.0000, 0.0000, 0.0000) 39 O 1.243127 7.772470 21.414828 ( 0.0000, 0.0000, 0.0000) 40 O 5.151215 7.772839 21.415115 ( 0.0000, 0.0000, 0.0000) 41 O -0.000193 6.215879 25.754147 ( 0.0000, 0.0000, 0.0000) 42 O 4.402839 7.770370 24.685961 ( 0.0000, 0.0000, 0.0000) 43 O 1.989986 7.771096 24.683638 ( 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 -0.000565 -0.001664 21.459296 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196995 1.551919 21.457851 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195518 0.000353 24.958781 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000671 3.104811 21.459128 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196858 4.617921 21.413758 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194914 3.106123 24.956838 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000813 6.214645 21.456967 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197179 7.811264 21.413684 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196275 6.216595 24.446436 ( 0.0000, 0.0000, 0.0000) 68 O 3.179170 3.042138 26.634848 ( 0.0000, 0.0000, 0.0000) 69 O 3.192086 0.060064 26.637247 ( 0.0000, 0.0000, 0.0000) 70 O 1.976053 1.550072 24.602776 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001288 7.780788 24.602995 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001454 4.650921 24.602827 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001445 1.551635 24.591875 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:18:43 -4.58 +inf -516.979383 3 1 +1.2618 iter: 2 23:19:43 -3.46 -3.04 -518.312684 3 1 +1.5985 iter: 3 23:20:43 -3.40 -2.01 -516.971238 3 1 +1.3475 iter: 4 23:21:43 -4.20 -3.10 -516.967773 3 1 +1.3318 iter: 5 23:22:43 -4.83 -3.87 -516.965732 3 1 +1.3244 iter: 6 23:23:43 -5.22 -3.79 -516.965963 3 1 +1.3309 iter: 7 23:24:43 -5.56 -3.88 -516.964892 2 1 +1.3205 iter: 8 23:25:43 -5.80 -4.33 -516.965527 2 1 +1.3097 iter: 9 23:26:43 -6.08 -3.87 -516.964965 2 1 +1.3121 iter: 10 23:27:43 -6.35 -4.53 -516.965029 2 1 +1.3103 iter: 11 23:28:43 -6.64 -4.45 -516.965113 2 1 +1.3129 iter: 12 23:29:43 -6.68 -4.30 -516.965201 2 1 +1.3073 iter: 13 23:30:43 -6.93 -4.14 -516.965244 2 1 +1.3075 iter: 14 23:31:43 -7.10 -4.20 -516.964789 2 1 +1.3092 iter: 15 23:32:42 -7.19 -4.40 -516.965173 2 1 +1.3113 iter: 16 23:33:42 -7.84 -4.72 -516.965168 2 1 +1.3119 Converged after 16 iterations. Dipole moment: (-58.085677, -53.661528, -0.458959) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.312599) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003055) 1 O ( 0.000000, 0.000000, 0.022687) 2 O ( 0.000000, 0.000000, -0.011499) 3 O ( 0.000000, 0.000000, -0.011496) 4 O ( 0.000000, 0.000000, -0.000628) 5 O ( 0.000000, 0.000000, 0.002628) 6 O ( 0.000000, 0.000000, -0.001513) 7 O ( 0.000000, 0.000000, -0.001513) 8 O ( 0.000000, 0.000000, -0.001100) 9 O ( 0.000000, 0.000000, -0.005151) 10 O ( 0.000000, 0.000000, -0.000823) 11 O ( 0.000000, 0.000000, -0.000796) 12 O ( 0.000000, 0.000000, 0.047711) 13 O ( 0.000000, 0.000000, -0.000924) 14 O ( 0.000000, 0.000000, -0.003073) 15 O ( 0.000000, 0.000000, 0.022676) 16 O ( 0.000000, 0.000000, -0.011574) 17 O ( 0.000000, 0.000000, -0.011572) 18 O ( 0.000000, 0.000000, -0.000691) 19 O ( 0.000000, 0.000000, 0.002632) 20 O ( 0.000000, 0.000000, -0.001602) 21 O ( 0.000000, 0.000000, -0.001605) 22 O ( 0.000000, 0.000000, -0.001016) 23 O ( 0.000000, 0.000000, -0.005092) 24 O ( 0.000000, 0.000000, -0.000338) 25 O ( 0.000000, 0.000000, -0.000345) 26 O ( 0.000000, 0.000000, 0.049155) 27 O ( 0.000000, 0.000000, -0.012823) 28 O ( 0.000000, 0.000000, -0.013201) 29 O ( 0.000000, 0.000000, -0.002043) 30 O ( 0.000000, 0.000000, 0.023130) 31 O ( 0.000000, 0.000000, -0.011555) 32 O ( 0.000000, 0.000000, -0.011556) 33 O ( 0.000000, 0.000000, -0.001817) 34 O ( 0.000000, 0.000000, 0.001666) 35 O ( 0.000000, 0.000000, -0.001602) 36 O ( 0.000000, 0.000000, -0.001609) 37 O ( 0.000000, 0.000000, -0.013222) 38 O ( 0.000000, 0.000000, -0.008020) 39 O ( 0.000000, 0.000000, -0.000359) 40 O ( 0.000000, 0.000000, -0.000354) 41 O ( 0.000000, 0.000000, -0.130061) 42 O ( 0.000000, 0.000000, -0.013041) 43 O ( 0.000000, 0.000000, -0.013053) 44 O ( 0.000000, 0.000000, 0.137853) 45 O ( 0.000000, 0.000000, 0.137956) 46 O ( 0.000000, 0.000000, 0.139051) 47 Ru ( 0.000000, 0.000000, -0.175975) 48 Ru ( 0.000000, 0.000000, 0.549914) 49 Ru ( 0.000000, 0.000000, -0.077216) 50 Ru ( 0.000000, 0.000000, 0.039347) 51 Ru ( 0.000000, 0.000000, -0.024386) 52 Ru ( 0.000000, 0.000000, -0.076334) 53 Ru ( 0.000000, 0.000000, 0.028549) 54 Ru ( 0.000000, 0.000000, -0.176426) 55 Ru ( 0.000000, 0.000000, 0.577601) 56 Ru ( 0.000000, 0.000000, -0.077276) 57 Ru ( 0.000000, 0.000000, 0.047704) 58 Ru ( 0.000000, 0.000000, -0.024142) 59 Ru ( 0.000000, 0.000000, 0.063521) 60 Ru ( 0.000000, 0.000000, 0.029050) 61 Ru ( 0.000000, 0.000000, -0.180677) 62 Ru ( 0.000000, 0.000000, 0.577047) 63 Ru ( 0.000000, 0.000000, -0.111567) 64 Ru ( 0.000000, 0.000000, 0.047813) 65 Ru ( 0.000000, 0.000000, -0.057183) 66 Ru ( 0.000000, 0.000000, 0.063684) 67 Ru ( 0.000000, 0.000000, -0.257670) 68 O ( 0.000000, 0.000000, 0.011595) 69 O ( 0.000000, 0.000000, 0.011335) 70 O ( 0.000000, 0.000000, -0.000980) 71 Ni ( 0.000000, 0.000000, 0.010861) 72 Ni ( 0.000000, 0.000000, 0.011404) 73 Ni ( 0.000000, 0.000000, 0.041453) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +374.914229 Potential: -531.188825 External: +0.000000 XC: -384.115509 Entropy (-ST): -1.721033 Local: +24.285453 -------------------------- Free energy: -517.825685 Extrapolated: -516.965168 Dipole-layer corrected work functions: 5.655229, 7.047670 eV Spin contamination: 1.809293 electrons Fermi level: -6.35145 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50423 0.27389 -6.40539 0.21056 0 341 -6.46303 0.25107 -6.37807 0.18872 0 342 -6.41134 0.21514 -6.34307 0.15969 0 343 -6.35671 0.17105 -6.27244 0.10405 1 340 -6.44598 0.24006 -6.36802 0.18044 1 341 -6.41322 0.21656 -6.35005 0.16550 1 342 -6.35612 0.17056 -6.27560 0.10633 1 343 -6.32709 0.14647 -6.26054 0.09573 No gap Forces in eV/Ang: 0 O -0.00008 -0.00305 -0.37976 1 O -0.00002 0.01678 0.39703 2 O -0.46818 0.00000 -0.67065 3 O 0.46827 0.00004 -0.67065 4 O -0.00086 0.00713 -0.00779 5 O -0.00089 0.00622 0.57887 6 O -0.02101 -0.00203 -0.06752 7 O 0.02072 -0.00231 -0.06832 8 O -0.00135 0.00263 -0.01142 9 O 0.00310 0.00806 -0.03316 10 O -0.01364 -0.00213 0.01959 11 O 0.01448 -0.00438 0.01880 12 O -0.00281 -0.00540 -0.00132 13 O -0.00449 -0.00321 0.01532 14 O -0.00011 -0.00051 -0.37931 15 O 0.00005 -0.01616 0.39718 16 O -0.47498 0.00120 -0.67272 17 O 0.47500 0.00120 -0.67267 18 O 0.00005 -0.00550 -0.01100 19 O -0.00131 -0.02694 0.57960 20 O -0.03510 0.00518 -0.05910 21 O 0.03495 0.00549 -0.05958 22 O -0.00205 -0.00093 -0.01093 23 O 0.00294 -0.01693 -0.03428 24 O 0.00353 0.00778 -0.00895 25 O 0.00137 0.00887 -0.01426 26 O -0.00127 -0.00307 -0.00729 27 O -0.00432 -0.03090 -0.00787 28 O 0.01612 -0.02306 -0.00631 29 O 0.00002 -0.00118 -0.38919 30 O -0.00016 0.00038 0.34355 31 O -0.47496 -0.00128 -0.67262 32 O 0.47492 -0.00130 -0.67262 33 O -0.00066 -0.00397 -0.00877 34 O -0.00203 -0.00915 0.56379 35 O -0.03484 -0.00927 -0.06070 36 O 0.03493 -0.00909 -0.06081 37 O -0.00714 -0.00288 -0.02244 38 O -0.00378 0.01046 -0.06883 39 O 0.00417 -0.01220 -0.01248 40 O -0.00068 -0.01340 -0.01656 41 O -0.00172 0.00163 -0.00353 42 O -0.01583 0.03294 -0.00265 43 O 0.01823 0.02309 -0.00310 44 O 0.00000 0.00263 1.49854 45 O 0.00003 -0.00150 1.49836 46 O -0.00004 0.00032 1.47698 47 Ru 0.00001 -0.00177 1.65619 48 Ru -0.00021 -0.00003 -2.44140 49 Ru 0.00006 -0.00223 0.23402 50 Ru 0.00042 0.00200 -0.27548 51 Ru 0.00065 0.00314 0.00280 52 Ru 0.00087 -0.00063 -0.01278 53 Ru -0.00136 0.01692 0.01013 54 Ru 0.00006 0.00155 1.65607 55 Ru -0.00005 0.02098 -2.42790 56 Ru -0.00012 -0.00741 0.23323 57 Ru 0.00046 0.01634 -0.27466 58 Ru 0.00087 -0.00266 0.00547 59 Ru 0.00199 -0.00271 0.00447 60 Ru -0.00126 -0.02021 0.00692 61 Ru -0.00001 0.00001 1.66451 62 Ru 0.00008 -0.02097 -2.42757 63 Ru 0.00047 -0.00272 0.36187 64 Ru 0.00012 -0.01196 -0.27369 65 Ru 0.00128 -0.00049 -0.00489 66 Ru 0.00082 0.00249 0.00400 67 Ru 0.00180 -0.00256 0.00186 68 O 0.05258 -0.01484 -0.00540 69 O -0.00193 0.07271 -0.00182 70 O -0.00250 -0.00212 0.00635 71 Ni 0.00015 0.00158 0.00412 72 Ni -0.00109 -0.00725 0.00370 73 Ni 0.00100 -0.00192 0.00461 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196728 0.020862 20.159020 ( 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 -0.001482 -0.005200 23.351487 ( 0.0000, 0.0000, 0.0000) 9 O 3.199703 -0.005350 22.676542 ( 0.0000, 0.0000, 0.0000) 10 O 1.240715 1.548931 21.426502 ( 0.0000, 0.0000, 0.0000) 11 O 5.153079 1.548010 21.425559 ( 0.0000, 0.0000, 0.0000) 12 O -0.001857 -0.000911 25.741466 ( 0.0000, 0.0000, 0.0000) 13 O 4.414341 1.550988 24.612457 ( 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 3.196950 3.082176 20.159907 ( 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 -0.001254 3.107907 23.350668 ( 0.0000, 0.0000, 0.0000) 23 O 3.200263 3.106006 22.672621 ( 0.0000, 0.0000, 0.0000) 24 O 1.246300 4.660150 21.419441 ( 0.0000, 0.0000, 0.0000) 25 O 5.149672 4.660735 21.417773 ( 0.0000, 0.0000, 0.0000) 26 O -0.002551 3.094574 25.733643 ( 0.0000, 0.0000, 0.0000) 27 O 4.397996 4.651391 24.687397 ( 0.0000, 0.0000, 0.0000) 28 O 1.996176 4.655223 24.679640 ( 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 3.197200 6.215013 20.149471 ( 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 -0.004041 6.214121 23.366332 ( 0.0000, 0.0000, 0.0000) 38 O 3.196207 6.218535 22.587818 ( 0.0000, 0.0000, 0.0000) 39 O 1.247168 7.767178 21.417375 ( 0.0000, 0.0000, 0.0000) 40 O 5.148559 7.766623 21.415552 ( 0.0000, 0.0000, 0.0000) 41 O -0.000553 6.214183 25.770296 ( 0.0000, 0.0000, 0.0000) 42 O 4.395610 7.778161 24.682630 ( 0.0000, 0.0000, 0.0000) 43 O 1.997517 7.776780 24.680446 ( 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 -0.000966 -0.003010 21.461984 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196241 1.549471 21.469534 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194251 0.008884 24.957544 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001199 3.104412 21.462699 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197798 4.614193 21.407417 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192619 3.091156 24.947353 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000035 6.215196 21.471174 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197450 7.817711 21.407719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194417 6.214006 24.463293 ( 0.0000, 0.0000, 0.0000) 68 O 3.197788 3.031249 26.632090 ( 0.0000, 0.0000, 0.0000) 69 O 3.186496 0.099670 26.636987 ( 0.0000, 0.0000, 0.0000) 70 O 1.973882 1.546887 24.601150 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001833 7.767398 24.613258 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002871 4.658687 24.611227 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001897 1.548816 24.601940 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:35:57 -1.79 +inf -517.074721 3 1 +1.4458 iter: 2 23:36:57 -2.19 -2.51 -527.178284 3 1 +0.3465 iter: 3 23:37:57 -2.53 -1.60 -517.013443 3 1 +0.8072 iter: 4 23:38:57 -2.95 -2.51 -516.914555 4 1 +1.0499 iter: 5 23:39:57 -3.31 -2.90 -517.040135 3 1 +1.3752 iter: 6 23:40:57 -3.78 -2.52 -516.931918 3 1 +1.3040 iter: 7 23:41:56 -4.44 -3.07 -516.925851 2 1 +1.3069 iter: 8 23:42:56 -4.62 -3.19 -516.923706 2 1 +1.2943 iter: 9 23:43:56 -4.70 -3.31 -516.925626 2 1 +1.2613 iter: 10 23:44:56 -5.03 -3.23 -516.927967 2 1 +1.2397 iter: 11 23:45:56 -4.82 -3.16 -516.938094 3 1 +1.3466 iter: 12 23:46:56 -4.75 -2.97 -516.924493 3 1 +1.3123 iter: 13 23:47:56 -5.38 -3.58 -516.925015 3 1 +1.3104 iter: 14 23:48:56 -5.29 -3.56 -516.923488 3 1 +1.3016 iter: 15 23:49:56 -5.42 -3.60 -516.924481 3 1 +1.2832 iter: 16 23:50:56 -6.09 -3.78 -516.923856 2 1 +1.2830 iter: 17 23:51:56 -6.02 -3.93 -516.924133 2 1 +1.2857 iter: 18 23:52:55 -6.12 -4.01 -516.924045 2 1 +1.2836 iter: 19 23:53:55 -6.40 -4.13 -516.924153 2 1 +1.2898 iter: 20 23:54:55 -6.57 -3.87 -516.924030 2 1 +1.2813 iter: 21 23:55:55 -7.02 -4.14 -516.924237 2 1 +1.2802 iter: 22 23:56:55 -7.40 -4.19 -516.923978 2 1 +1.2803 Converged after 22 iterations. Dipole moment: (-57.587279, -55.578471, -0.461965) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.284102) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002967) 1 O ( 0.000000, 0.000000, 0.022671) 2 O ( 0.000000, 0.000000, -0.011265) 3 O ( 0.000000, 0.000000, -0.011267) 4 O ( 0.000000, 0.000000, -0.000800) 5 O ( 0.000000, 0.000000, 0.002622) 6 O ( 0.000000, 0.000000, -0.001377) 7 O ( 0.000000, 0.000000, -0.001386) 8 O ( 0.000000, 0.000000, -0.001153) 9 O ( 0.000000, 0.000000, -0.005818) 10 O ( 0.000000, 0.000000, -0.000789) 11 O ( 0.000000, 0.000000, -0.000785) 12 O ( 0.000000, 0.000000, 0.048015) 13 O ( 0.000000, 0.000000, -0.001003) 14 O ( 0.000000, 0.000000, -0.002982) 15 O ( 0.000000, 0.000000, 0.022686) 16 O ( 0.000000, 0.000000, -0.011302) 17 O ( 0.000000, 0.000000, -0.011298) 18 O ( 0.000000, 0.000000, -0.000678) 19 O ( 0.000000, 0.000000, 0.002628) 20 O ( 0.000000, 0.000000, -0.001527) 21 O ( 0.000000, 0.000000, -0.001530) 22 O ( 0.000000, 0.000000, -0.001026) 23 O ( 0.000000, 0.000000, -0.005954) 24 O ( 0.000000, 0.000000, -0.000309) 25 O ( 0.000000, 0.000000, -0.000350) 26 O ( 0.000000, 0.000000, 0.050279) 27 O ( 0.000000, 0.000000, -0.013973) 28 O ( 0.000000, 0.000000, -0.014293) 29 O ( 0.000000, 0.000000, -0.001876) 30 O ( 0.000000, 0.000000, 0.023198) 31 O ( 0.000000, 0.000000, -0.011288) 32 O ( 0.000000, 0.000000, -0.011282) 33 O ( 0.000000, 0.000000, -0.002121) 34 O ( 0.000000, 0.000000, 0.001843) 35 O ( 0.000000, 0.000000, -0.001528) 36 O ( 0.000000, 0.000000, -0.001530) 37 O ( 0.000000, 0.000000, -0.013085) 38 O ( 0.000000, 0.000000, -0.007315) 39 O ( 0.000000, 0.000000, -0.000323) 40 O ( 0.000000, 0.000000, -0.000354) 41 O ( 0.000000, 0.000000, -0.126203) 42 O ( 0.000000, 0.000000, -0.013758) 43 O ( 0.000000, 0.000000, -0.013946) 44 O ( 0.000000, 0.000000, 0.136529) 45 O ( 0.000000, 0.000000, 0.136485) 46 O ( 0.000000, 0.000000, 0.137948) 47 Ru ( 0.000000, 0.000000, -0.173578) 48 Ru ( 0.000000, 0.000000, 0.543927) 49 Ru ( 0.000000, 0.000000, -0.075745) 50 Ru ( 0.000000, 0.000000, 0.039382) 51 Ru ( 0.000000, 0.000000, -0.024032) 52 Ru ( 0.000000, 0.000000, -0.085790) 53 Ru ( 0.000000, 0.000000, 0.028397) 54 Ru ( 0.000000, 0.000000, -0.173972) 55 Ru ( 0.000000, 0.000000, 0.574269) 56 Ru ( 0.000000, 0.000000, -0.075769) 57 Ru ( 0.000000, 0.000000, 0.047347) 58 Ru ( 0.000000, 0.000000, -0.023732) 59 Ru ( 0.000000, 0.000000, 0.063929) 60 Ru ( 0.000000, 0.000000, 0.029333) 61 Ru ( 0.000000, 0.000000, -0.178068) 62 Ru ( 0.000000, 0.000000, 0.574469) 63 Ru ( 0.000000, 0.000000, -0.110075) 64 Ru ( 0.000000, 0.000000, 0.047492) 65 Ru ( 0.000000, 0.000000, -0.057541) 66 Ru ( 0.000000, 0.000000, 0.063676) 67 Ru ( 0.000000, 0.000000, -0.273454) 68 O ( 0.000000, 0.000000, 0.011689) 69 O ( 0.000000, 0.000000, 0.011225) 70 O ( 0.000000, 0.000000, -0.001021) 71 Ni ( 0.000000, 0.000000, 0.009381) 72 Ni ( 0.000000, 0.000000, 0.010380) 73 Ni ( 0.000000, 0.000000, 0.042289) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.258586 Potential: -531.476991 External: +0.000000 XC: -384.149831 Entropy (-ST): -1.734437 Local: +24.311477 -------------------------- Free energy: -517.791196 Extrapolated: -516.923978 Dipole-layer corrected work functions: 5.654957, 7.056518 eV Spin contamination: 1.832500 electrons Fermi level: -6.35574 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50481 0.27206 -6.40729 0.20870 0 341 -6.46540 0.24988 -6.38498 0.19087 0 342 -6.41925 0.21788 -6.35339 0.16471 0 343 -6.36053 0.17066 -6.27755 0.10464 1 340 -6.45192 0.24116 -6.37244 0.18055 1 341 -6.41407 0.21395 -6.35234 0.16384 1 342 -6.36090 0.17097 -6.27556 0.10322 1 343 -6.33017 0.14548 -6.26553 0.09621 No gap Forces in eV/Ang: 0 O -0.00005 -0.00749 -0.38106 1 O 0.00038 0.01479 0.39774 2 O -0.46741 -0.00006 -0.67048 3 O 0.46740 -0.00008 -0.67032 4 O 0.00575 -0.06590 -0.02049 5 O -0.00023 -0.00836 0.61259 6 O -0.01301 -0.00181 -0.08425 7 O 0.01308 -0.00160 -0.08558 8 O 0.00401 -0.10622 0.12105 9 O -0.01014 0.05656 0.15501 10 O 0.13615 0.00480 -0.03454 11 O -0.13780 0.01567 -0.03999 12 O 0.01032 0.00503 0.10827 13 O 0.08064 -0.03628 -0.16029 14 O 0.00006 0.00333 -0.37982 15 O 0.00020 -0.01331 0.39723 16 O -0.47456 0.00075 -0.67224 17 O 0.47467 0.00071 -0.67215 18 O 0.00529 0.07016 0.00392 19 O -0.00160 -0.01873 0.62116 20 O -0.03850 -0.00318 -0.05786 21 O 0.03762 -0.00246 -0.05908 22 O 0.00455 0.05308 0.12518 23 O -0.01147 0.01960 0.18352 24 O -0.06780 -0.08010 -0.05515 25 O 0.04479 -0.07725 -0.04746 26 O 0.02396 -0.00121 0.16206 27 O 0.06065 0.08490 0.00200 28 O -0.17970 0.00860 0.05633 29 O -0.00009 -0.00125 -0.39333 30 O 0.00021 -0.00062 0.34058 31 O -0.47460 -0.00079 -0.67239 32 O 0.47477 -0.00067 -0.67231 33 O 0.00215 0.00571 0.02390 34 O 0.00381 -0.01073 0.64332 35 O -0.03769 -0.00106 -0.05700 36 O 0.03652 -0.00242 -0.05880 37 O -0.00305 0.00900 0.21236 38 O 0.02026 -0.06240 0.61644 39 O -0.08756 0.08082 -0.03372 40 O 0.06801 0.08147 -0.02271 41 O -0.00125 -0.01867 -0.05194 42 O 0.10992 -0.06664 0.10034 43 O -0.16684 -0.05520 0.10140 44 O 0.00004 0.00381 1.50316 45 O -0.00011 -0.00312 1.50230 46 O 0.00010 0.00062 1.47886 47 Ru -0.00001 -0.00242 1.65996 48 Ru 0.00001 0.00036 -2.44274 49 Ru -0.00060 0.03012 0.22961 50 Ru 0.00075 0.00485 -0.26168 51 Ru 0.01229 -0.10019 -0.02043 52 Ru 0.01777 0.00921 -0.34225 53 Ru 0.03661 -0.28088 0.15191 54 Ru -0.00002 0.00235 1.65944 55 Ru -0.00030 0.02396 -2.42945 56 Ru -0.00045 -0.04140 0.24285 57 Ru 0.00024 0.03326 -0.25133 58 Ru 0.01477 0.08324 -0.04419 59 Ru 0.00415 0.17300 -0.00662 60 Ru 0.05043 0.33843 0.35801 61 Ru -0.00002 -0.00016 1.67095 62 Ru -0.00058 -0.02415 -2.43114 63 Ru 0.00011 -0.00122 0.32457 64 Ru 0.00055 -0.03058 -0.25308 65 Ru 0.00777 -0.03562 -0.31788 66 Ru 0.00747 -0.20540 -0.01462 67 Ru 0.08357 0.00517 -0.71070 68 O -0.04804 0.02560 -0.21271 69 O -0.00441 -0.11130 -0.08936 70 O -0.10956 0.03162 -0.07527 71 Ni 0.00112 0.26169 -0.11608 72 Ni 0.01679 -0.21150 -0.09888 73 Ni -0.01421 -0.00061 -0.20836 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197364 0.013451 20.159103 ( 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 -0.000867 -0.004396 23.351716 ( 0.0000, 0.0000, 0.0000) 9 O 3.197712 -0.003427 22.679906 ( 0.0000, 0.0000, 0.0000) 10 O 1.245672 1.550161 21.419126 ( 0.0000, 0.0000, 0.0000) 11 O 5.148573 1.549942 21.419037 ( 0.0000, 0.0000, 0.0000) 12 O -0.000771 0.007330 25.743253 ( 0.0000, 0.0000, 0.0000) 13 O 4.413500 1.552733 24.607123 ( 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 3.197334 3.089257 20.159416 ( 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 -0.000666 3.108777 23.351284 ( 0.0000, 0.0000, 0.0000) 23 O 3.197830 3.107891 22.680459 ( 0.0000, 0.0000, 0.0000) 24 O 1.243962 4.657002 21.415394 ( 0.0000, 0.0000, 0.0000) 25 O 5.150384 4.656813 21.415479 ( 0.0000, 0.0000, 0.0000) 26 O -0.001272 3.091844 25.739527 ( 0.0000, 0.0000, 0.0000) 27 O 4.401988 4.660229 24.686484 ( 0.0000, 0.0000, 0.0000) 28 O 1.989973 4.661910 24.681881 ( 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 3.197557 6.215329 20.151621 ( 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 -0.001783 6.215578 23.365371 ( 0.0000, 0.0000, 0.0000) 38 O 3.197433 6.215385 22.603082 ( 0.0000, 0.0000, 0.0000) 39 O 1.243980 7.771531 21.415101 ( 0.0000, 0.0000, 0.0000) 40 O 5.150683 7.771664 21.414944 ( 0.0000, 0.0000, 0.0000) 41 O -0.000340 6.215839 25.755289 ( 0.0000, 0.0000, 0.0000) 42 O 4.402290 7.771398 24.684511 ( 0.0000, 0.0000, 0.0000) 43 O 1.990497 7.771586 24.682521 ( 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 -0.000576 -0.001514 21.460387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197050 1.551757 21.456819 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195314 0.000523 24.958773 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000674 3.104540 21.460279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196978 4.618327 21.414204 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194740 3.105515 24.957070 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000772 6.214529 21.458135 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197225 7.810807 21.414201 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196348 6.216292 24.445414 ( 0.0000, 0.0000, 0.0000) 68 O 3.183448 3.041001 26.633750 ( 0.0000, 0.0000, 0.0000) 69 O 3.191270 0.066848 26.637151 ( 0.0000, 0.0000, 0.0000) 70 O 1.976272 1.549735 24.603094 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001430 7.780650 24.603887 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001713 4.650486 24.603414 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001611 1.551310 24.591724 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:59:10 -1.85 +inf -517.680148 3 1 +0.8144 iter: 2 00:00:10 -1.53 -2.19 -587.879173 37 1 +0.0960 iter: 3 00:01:10 -1.69 -1.26 -518.955234 36 1 +0.1951 iter: 4 00:02:10 -2.41 -1.95 -517.143001 4 1 +0.9979 iter: 5 00:03:10 -3.18 -2.41 -517.080865 4 1 +1.2938 iter: 6 00:04:10 -3.48 -2.56 -517.004901 3 1 +1.3580 iter: 7 00:05:10 -3.48 -2.82 -517.006879 3 1 +1.1784 iter: 8 00:06:09 -4.04 -2.74 -516.970219 3 1 +1.2842 iter: 9 00:07:09 -4.57 -3.08 -516.973243 2 1 +1.2528 iter: 10 00:08:09 -4.71 -3.13 -516.968126 3 1 +1.2535 iter: 11 00:09:08 -4.75 -3.28 -516.973096 2 1 +1.3254 iter: 12 00:10:08 -5.09 -3.06 -516.967911 3 1 +1.3206 iter: 13 00:11:08 -5.35 -3.33 -516.965979 3 1 +1.3105 iter: 14 00:12:07 -5.13 -3.37 -516.964881 3 1 +1.2930 iter: 15 00:13:07 -5.36 -3.68 -516.964641 3 1 +1.2802 iter: 16 00:14:07 -5.77 -3.76 -516.965020 2 1 +1.2816 iter: 17 00:15:07 -5.68 -3.83 -516.966258 2 1 +1.3107 iter: 18 00:16:07 -5.73 -3.41 -516.964976 2 1 +1.2867 iter: 19 00:17:07 -6.05 -3.81 -516.965019 3 1 +1.2946 iter: 20 00:18:07 -6.28 -3.83 -516.964693 2 1 +1.2902 iter: 21 00:19:07 -6.54 -4.16 -516.964990 2 1 +1.2855 iter: 22 00:20:07 -6.82 -4.08 -516.964960 2 1 +1.2846 iter: 23 00:21:07 -6.98 -4.14 -516.964855 2 1 +1.2866 iter: 24 00:22:07 -6.93 -4.31 -516.965251 2 1 +1.2813 iter: 25 00:23:07 -6.74 -3.96 -516.965157 2 1 +1.2877 iter: 26 00:24:07 -6.83 -4.30 -516.965165 2 1 +1.2855 iter: 27 00:25:07 -7.15 -4.30 -516.965195 2 1 +1.2850 iter: 28 00:26:07 -7.11 -4.34 -516.965095 2 1 +1.2876 iter: 29 00:27:07 -7.50 -4.86 -516.965164 2 1 +1.2884 Converged after 29 iterations. Dipole moment: (-57.990292, -54.013845, -0.458259) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.286316) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002986) 1 O ( 0.000000, 0.000000, 0.022677) 2 O ( 0.000000, 0.000000, -0.011282) 3 O ( 0.000000, 0.000000, -0.011281) 4 O ( 0.000000, 0.000000, -0.000903) 5 O ( 0.000000, 0.000000, 0.002573) 6 O ( 0.000000, 0.000000, -0.001434) 7 O ( 0.000000, 0.000000, -0.001434) 8 O ( 0.000000, 0.000000, -0.001304) 9 O ( 0.000000, 0.000000, -0.005538) 10 O ( 0.000000, 0.000000, -0.000802) 11 O ( 0.000000, 0.000000, -0.000781) 12 O ( 0.000000, 0.000000, 0.043147) 13 O ( 0.000000, 0.000000, -0.001011) 14 O ( 0.000000, 0.000000, -0.003004) 15 O ( 0.000000, 0.000000, 0.022667) 16 O ( 0.000000, 0.000000, -0.011349) 17 O ( 0.000000, 0.000000, -0.011348) 18 O ( 0.000000, 0.000000, -0.000922) 19 O ( 0.000000, 0.000000, 0.002579) 20 O ( 0.000000, 0.000000, -0.001530) 21 O ( 0.000000, 0.000000, -0.001533) 22 O ( 0.000000, 0.000000, -0.001165) 23 O ( 0.000000, 0.000000, -0.005522) 24 O ( 0.000000, 0.000000, -0.000340) 25 O ( 0.000000, 0.000000, -0.000358) 26 O ( 0.000000, 0.000000, 0.045046) 27 O ( 0.000000, 0.000000, -0.013468) 28 O ( 0.000000, 0.000000, -0.013792) 29 O ( 0.000000, 0.000000, -0.001911) 30 O ( 0.000000, 0.000000, 0.023170) 31 O ( 0.000000, 0.000000, -0.011335) 32 O ( 0.000000, 0.000000, -0.011334) 33 O ( 0.000000, 0.000000, -0.002117) 34 O ( 0.000000, 0.000000, 0.001765) 35 O ( 0.000000, 0.000000, -0.001532) 36 O ( 0.000000, 0.000000, -0.001536) 37 O ( 0.000000, 0.000000, -0.012831) 38 O ( 0.000000, 0.000000, -0.008187) 39 O ( 0.000000, 0.000000, -0.000358) 40 O ( 0.000000, 0.000000, -0.000367) 41 O ( 0.000000, 0.000000, -0.123486) 42 O ( 0.000000, 0.000000, -0.013569) 43 O ( 0.000000, 0.000000, -0.013616) 44 O ( 0.000000, 0.000000, 0.137114) 45 O ( 0.000000, 0.000000, 0.137141) 46 O ( 0.000000, 0.000000, 0.138817) 47 Ru ( 0.000000, 0.000000, -0.172724) 48 Ru ( 0.000000, 0.000000, 0.543656) 49 Ru ( 0.000000, 0.000000, -0.075739) 50 Ru ( 0.000000, 0.000000, 0.039112) 51 Ru ( 0.000000, 0.000000, -0.023350) 52 Ru ( 0.000000, 0.000000, -0.085411) 53 Ru ( 0.000000, 0.000000, 0.029001) 54 Ru ( 0.000000, 0.000000, -0.173023) 55 Ru ( 0.000000, 0.000000, 0.575721) 56 Ru ( 0.000000, 0.000000, -0.075672) 57 Ru ( 0.000000, 0.000000, 0.047033) 58 Ru ( 0.000000, 0.000000, -0.023116) 59 Ru ( 0.000000, 0.000000, 0.064734) 60 Ru ( 0.000000, 0.000000, 0.029541) 61 Ru ( 0.000000, 0.000000, -0.177541) 62 Ru ( 0.000000, 0.000000, 0.575792) 63 Ru ( 0.000000, 0.000000, -0.110635) 64 Ru ( 0.000000, 0.000000, 0.047186) 65 Ru ( 0.000000, 0.000000, -0.057518) 66 Ru ( 0.000000, 0.000000, 0.064758) 67 Ru ( 0.000000, 0.000000, -0.271898) 68 O ( 0.000000, 0.000000, 0.011362) 69 O ( 0.000000, 0.000000, 0.011091) 70 O ( 0.000000, 0.000000, -0.001052) 71 Ni ( 0.000000, 0.000000, 0.010379) 72 Ni ( 0.000000, 0.000000, 0.010990) 73 Ni ( 0.000000, 0.000000, 0.040254) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.301437 Potential: -531.511570 External: +0.000000 XC: -384.179817 Entropy (-ST): -1.720920 Local: +24.285246 -------------------------- Free energy: -517.825624 Extrapolated: -516.965164 Dipole-layer corrected work functions: 5.655128, 7.045447 eV Spin contamination: 1.810941 electrons Fermi level: -6.35029 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50216 0.27345 -6.40494 0.21111 0 341 -6.46140 0.25078 -6.37685 0.18867 0 342 -6.41022 0.21516 -6.34348 0.16099 0 343 -6.35492 0.17053 -6.27090 0.10378 1 340 -6.44455 0.23988 -6.36750 0.18097 1 341 -6.41046 0.21535 -6.34834 0.16505 1 342 -6.35550 0.17101 -6.27402 0.10602 1 343 -6.32450 0.14530 -6.25914 0.09556 No gap Forces in eV/Ang: 0 O -0.00007 -0.00390 -0.38000 1 O 0.00007 0.01766 0.39562 2 O -0.46738 -0.00001 -0.67034 3 O 0.46746 0.00001 -0.67030 4 O 0.00082 -0.03870 0.01377 5 O -0.00068 0.00433 0.58545 6 O -0.01935 -0.00204 -0.07227 7 O 0.01911 -0.00220 -0.07317 8 O -0.00038 0.00388 0.02388 9 O -0.00123 0.01044 0.00587 10 O 0.02141 0.00192 0.00253 11 O -0.01563 0.00262 0.00301 12 O -0.00108 0.01382 0.00599 13 O 0.02383 -0.00097 -0.01436 14 O -0.00008 0.00014 -0.37954 15 O 0.00007 -0.01688 0.39600 16 O -0.47479 0.00132 -0.67245 17 O 0.47481 0.00133 -0.67240 18 O 0.00108 0.03503 0.00532 19 O -0.00122 -0.02605 0.58780 20 O -0.03432 0.00238 -0.05970 21 O 0.03409 0.00268 -0.06016 22 O -0.00017 -0.01078 0.02143 23 O -0.00421 -0.00688 0.01408 24 O -0.01262 -0.00663 -0.01396 25 O 0.01107 -0.00723 -0.01620 26 O 0.00298 -0.01606 0.00863 27 O -0.00892 -0.01235 0.00194 28 O 0.00078 -0.02046 0.01274 29 O 0.00002 -0.00115 -0.38989 30 O -0.00013 0.00033 0.34589 31 O -0.47486 -0.00138 -0.67238 32 O 0.47486 -0.00140 -0.67237 33 O -0.00064 -0.00239 0.05915 34 O -0.00106 -0.01005 0.57015 35 O -0.03424 -0.00662 -0.06101 36 O 0.03410 -0.00667 -0.06139 37 O -0.00596 -0.00017 -0.00628 38 O 0.00040 -0.00822 -0.00573 39 O -0.01831 0.00151 -0.01122 40 O 0.01571 0.00200 -0.01210 41 O -0.00141 -0.00038 -0.01722 42 O -0.00607 0.02060 0.01781 43 O 0.00515 0.01478 0.01576 44 O 0.00000 0.00252 1.50007 45 O 0.00001 -0.00146 1.49997 46 O -0.00001 0.00040 1.47773 47 Ru 0.00000 -0.00194 1.65770 48 Ru -0.00020 -0.00010 -2.43908 49 Ru -0.00024 0.00141 0.23164 50 Ru 0.00041 0.00216 -0.27216 51 Ru 0.00214 -0.03039 -0.02672 52 Ru 0.00102 -0.00486 -0.00861 53 Ru -0.00093 0.01170 0.02348 54 Ru 0.00004 0.00172 1.65752 55 Ru -0.00005 0.02163 -2.43090 56 Ru -0.00022 -0.01120 0.23208 57 Ru 0.00035 0.01640 -0.27201 58 Ru 0.00173 0.02112 -0.02374 59 Ru 0.00389 -0.02293 -0.05494 60 Ru 0.00560 -0.00851 -0.04653 61 Ru -0.00000 0.00000 1.66653 62 Ru -0.00002 -0.02158 -2.43092 63 Ru 0.00050 -0.00301 0.34336 64 Ru 0.00020 -0.01193 -0.27108 65 Ru 0.00462 0.00001 -0.02548 66 Ru 0.00182 0.02797 -0.06051 67 Ru 0.00413 0.00110 -0.01043 68 O 0.02084 -0.01152 0.05085 69 O 0.00766 -0.00112 -0.02101 70 O -0.02351 0.01042 -0.00950 71 Ni 0.00114 -0.00854 -0.00959 72 Ni 0.00271 0.00787 -0.00930 73 Ni -0.00123 -0.00221 0.01051 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197406 0.012040 20.159175 ( 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 -0.000887 -0.003826 23.352083 ( 0.0000, 0.0000, 0.0000) 9 O 3.197500 -0.002870 22.680191 ( 0.0000, 0.0000, 0.0000) 10 O 1.246388 1.550349 21.419209 ( 0.0000, 0.0000, 0.0000) 11 O 5.147976 1.550205 21.419181 ( 0.0000, 0.0000, 0.0000) 12 O -0.000990 0.007905 25.742761 ( 0.0000, 0.0000, 0.0000) 13 O 4.414454 1.552877 24.606800 ( 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 3.197349 3.090865 20.159207 ( 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 -0.000642 3.108126 23.351679 ( 0.0000, 0.0000, 0.0000) 23 O 3.197427 3.107516 22.680912 ( 0.0000, 0.0000, 0.0000) 24 O 1.243432 4.656807 21.414442 ( 0.0000, 0.0000, 0.0000) 25 O 5.150814 4.656527 21.414565 ( 0.0000, 0.0000, 0.0000) 26 O -0.001296 3.091873 25.739672 ( 0.0000, 0.0000, 0.0000) 27 O 4.401683 4.659951 24.685906 ( 0.0000, 0.0000, 0.0000) 28 O 1.990113 4.661434 24.681552 ( 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 3.197500 6.215368 20.153790 ( 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 -0.001770 6.215591 23.364408 ( 0.0000, 0.0000, 0.0000) 38 O 3.197441 6.215274 22.601432 ( 0.0000, 0.0000, 0.0000) 39 O 1.243335 7.771824 21.414312 ( 0.0000, 0.0000, 0.0000) 40 O 5.151192 7.772027 21.414229 ( 0.0000, 0.0000, 0.0000) 41 O -0.000409 6.215824 25.754477 ( 0.0000, 0.0000, 0.0000) 42 O 4.402032 7.771930 24.684347 ( 0.0000, 0.0000, 0.0000) 43 O 1.990730 7.772022 24.682289 ( 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 -0.000537 -0.001835 21.459581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197039 1.551748 21.457018 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195361 0.000970 24.958309 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000634 3.104845 21.459587 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197042 4.617600 21.412592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194903 3.105124 24.955365 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000669 6.214627 21.456909 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197243 7.811853 21.412500 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196412 6.216343 24.444175 ( 0.0000, 0.0000, 0.0000) 68 O 3.183969 3.044854 26.634069 ( 0.0000, 0.0000, 0.0000) 69 O 3.192096 0.062382 26.636102 ( 0.0000, 0.0000, 0.0000) 70 O 1.975562 1.550031 24.603129 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001396 7.780285 24.602882 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001607 4.650935 24.602551 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001605 1.551423 24.592381 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:29:22 -3.69 +inf -516.989380 3 1 +1.1974 iter: 2 00:30:23 -3.14 -2.91 -519.601859 3 1 +1.4679 iter: 3 00:31:23 -3.13 -1.86 -516.966209 3 1 +1.2900 iter: 4 00:32:24 -3.97 -3.10 -516.968721 3 1 +1.3016 iter: 5 00:33:24 -4.50 -3.64 -516.966240 3 1 +1.2975 iter: 6 00:34:23 -4.98 -3.66 -516.967023 3 1 +1.3072 iter: 7 00:35:23 -5.23 -3.62 -516.965502 2 1 +1.2905 iter: 8 00:36:24 -5.60 -3.99 -516.965993 2 1 +1.2817 iter: 9 00:37:24 -5.97 -3.87 -516.965615 2 1 +1.2869 iter: 10 00:38:27 -6.33 -4.05 -516.965788 2 1 +1.2841 iter: 11 00:39:31 -6.41 -4.18 -516.965758 2 1 +1.2896 iter: 12 00:40:31 -6.81 -3.97 -516.965817 2 1 +1.2875 iter: 13 00:41:30 -6.90 -4.25 -516.965918 2 1 +1.2927 iter: 14 00:42:30 -6.61 -3.95 -516.965566 2 1 +1.2869 iter: 15 00:43:30 -6.55 -4.33 -516.965714 2 1 +1.2840 iter: 16 00:44:30 -6.98 -4.68 -516.965701 2 1 +1.2803 iter: 17 00:45:30 -7.31 -4.43 -516.965745 2 1 +1.2777 iter: 18 00:46:30 -7.56 -4.28 -516.965659 2 1 +1.2762 Converged after 18 iterations. Dipole moment: (-57.984653, -53.804925, -0.460635) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.280449) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003034) 1 O ( 0.000000, 0.000000, 0.022672) 2 O ( 0.000000, 0.000000, -0.011377) 3 O ( 0.000000, 0.000000, -0.011376) 4 O ( 0.000000, 0.000000, -0.000792) 5 O ( 0.000000, 0.000000, 0.002606) 6 O ( 0.000000, 0.000000, -0.001465) 7 O ( 0.000000, 0.000000, -0.001466) 8 O ( 0.000000, 0.000000, -0.001243) 9 O ( 0.000000, 0.000000, -0.005463) 10 O ( 0.000000, 0.000000, -0.000801) 11 O ( 0.000000, 0.000000, -0.000781) 12 O ( 0.000000, 0.000000, 0.042011) 13 O ( 0.000000, 0.000000, -0.001040) 14 O ( 0.000000, 0.000000, -0.003051) 15 O ( 0.000000, 0.000000, 0.022660) 16 O ( 0.000000, 0.000000, -0.011458) 17 O ( 0.000000, 0.000000, -0.011457) 18 O ( 0.000000, 0.000000, -0.000829) 19 O ( 0.000000, 0.000000, 0.002612) 20 O ( 0.000000, 0.000000, -0.001569) 21 O ( 0.000000, 0.000000, -0.001571) 22 O ( 0.000000, 0.000000, -0.001115) 23 O ( 0.000000, 0.000000, -0.005437) 24 O ( 0.000000, 0.000000, -0.000339) 25 O ( 0.000000, 0.000000, -0.000353) 26 O ( 0.000000, 0.000000, 0.043817) 27 O ( 0.000000, 0.000000, -0.013415) 28 O ( 0.000000, 0.000000, -0.013731) 29 O ( 0.000000, 0.000000, -0.001977) 30 O ( 0.000000, 0.000000, 0.023173) 31 O ( 0.000000, 0.000000, -0.011444) 32 O ( 0.000000, 0.000000, -0.011444) 33 O ( 0.000000, 0.000000, -0.001995) 34 O ( 0.000000, 0.000000, 0.001762) 35 O ( 0.000000, 0.000000, -0.001571) 36 O ( 0.000000, 0.000000, -0.001575) 37 O ( 0.000000, 0.000000, -0.012959) 38 O ( 0.000000, 0.000000, -0.008227) 39 O ( 0.000000, 0.000000, -0.000356) 40 O ( 0.000000, 0.000000, -0.000360) 41 O ( 0.000000, 0.000000, -0.126579) 42 O ( 0.000000, 0.000000, -0.013534) 43 O ( 0.000000, 0.000000, -0.013564) 44 O ( 0.000000, 0.000000, 0.137700) 45 O ( 0.000000, 0.000000, 0.137749) 46 O ( 0.000000, 0.000000, 0.139262) 47 Ru ( 0.000000, 0.000000, -0.174332) 48 Ru ( 0.000000, 0.000000, 0.546690) 49 Ru ( 0.000000, 0.000000, -0.076360) 50 Ru ( 0.000000, 0.000000, 0.039165) 51 Ru ( 0.000000, 0.000000, -0.023317) 52 Ru ( 0.000000, 0.000000, -0.083942) 53 Ru ( 0.000000, 0.000000, 0.029337) 54 Ru ( 0.000000, 0.000000, -0.174624) 55 Ru ( 0.000000, 0.000000, 0.578222) 56 Ru ( 0.000000, 0.000000, -0.076307) 57 Ru ( 0.000000, 0.000000, 0.047217) 58 Ru ( 0.000000, 0.000000, -0.023092) 59 Ru ( 0.000000, 0.000000, 0.064940) 60 Ru ( 0.000000, 0.000000, 0.029993) 61 Ru ( 0.000000, 0.000000, -0.179515) 62 Ru ( 0.000000, 0.000000, 0.578137) 63 Ru ( 0.000000, 0.000000, -0.111559) 64 Ru ( 0.000000, 0.000000, 0.047363) 65 Ru ( 0.000000, 0.000000, -0.057520) 66 Ru ( 0.000000, 0.000000, 0.065056) 67 Ru ( 0.000000, 0.000000, -0.269484) 68 O ( 0.000000, 0.000000, 0.011737) 69 O ( 0.000000, 0.000000, 0.011396) 70 O ( 0.000000, 0.000000, -0.001081) 71 Ni ( 0.000000, 0.000000, 0.009952) 72 Ni ( 0.000000, 0.000000, 0.010558) 73 Ni ( 0.000000, 0.000000, 0.039560) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.300647 Potential: -531.504540 External: +0.000000 XC: -384.184443 Entropy (-ST): -1.720868 Local: +24.283111 -------------------------- Free energy: -517.826093 Extrapolated: -516.965659 Dipole-layer corrected work functions: 5.653332, 7.050859 eV Spin contamination: 1.822059 electrons Fermi level: -6.35210 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50478 0.27385 -6.40732 0.21155 0 341 -6.46000 0.24877 -6.37931 0.18921 0 342 -6.41209 0.21522 -6.34406 0.15997 0 343 -6.35744 0.17112 -6.27368 0.10448 1 340 -6.44561 0.23937 -6.36955 0.18118 1 341 -6.41082 0.21425 -6.35114 0.16587 1 342 -6.35816 0.17172 -6.27594 0.10610 1 343 -6.32573 0.14482 -6.26170 0.09608 No gap Forces in eV/Ang: 0 O -0.00004 -0.00369 -0.37734 1 O 0.00007 0.01669 0.39398 2 O -0.46718 -0.00001 -0.66936 3 O 0.46724 0.00002 -0.66933 4 O 0.00091 -0.02514 -0.00106 5 O -0.00077 0.00801 0.58545 6 O -0.02041 -0.00214 -0.06625 7 O 0.02018 -0.00232 -0.06704 8 O 0.00016 -0.00664 0.01557 9 O -0.00142 0.00861 0.00350 10 O 0.01367 0.00138 -0.00361 11 O -0.01058 0.00267 -0.00258 12 O 0.00040 0.01315 0.00849 13 O 0.02220 -0.00385 -0.01043 14 O -0.00005 0.00005 -0.37687 15 O 0.00010 -0.01600 0.39380 16 O -0.47454 0.00131 -0.67143 17 O 0.47456 0.00131 -0.67138 18 O 0.00109 0.02236 -0.00235 19 O -0.00117 -0.02924 0.58730 20 O -0.03417 0.00488 -0.05771 21 O 0.03396 0.00510 -0.05828 22 O -0.00047 -0.00068 0.01635 23 O -0.00404 -0.00383 0.01342 24 O -0.00848 -0.00725 -0.01098 25 O 0.00781 -0.00849 -0.01165 26 O 0.00137 -0.01288 0.01178 27 O 0.00014 -0.00021 -0.00610 28 O -0.00774 -0.00719 0.00577 29 O 0.00004 -0.00120 -0.38723 30 O -0.00004 0.00034 0.34375 31 O -0.47458 -0.00138 -0.67136 32 O 0.47457 -0.00139 -0.67135 33 O 0.00015 -0.00006 0.03070 34 O -0.00139 -0.00951 0.56978 35 O -0.03407 -0.00885 -0.05842 36 O 0.03401 -0.00879 -0.05878 37 O -0.00441 -0.00021 -0.00673 38 O 0.00009 -0.00807 0.01159 39 O -0.01072 0.00515 -0.00961 40 O 0.00941 0.00601 -0.00945 41 O -0.00113 -0.00112 -0.01556 42 O 0.00237 0.00810 0.00582 43 O -0.00461 0.00582 0.00715 44 O 0.00001 0.00184 1.50442 45 O 0.00002 -0.00087 1.50431 46 O -0.00001 0.00046 1.48179 47 Ru 0.00000 -0.00193 1.65759 48 Ru -0.00018 -0.00002 -2.43531 49 Ru -0.00020 0.00248 0.22919 50 Ru 0.00033 0.00241 -0.27126 51 Ru 0.00086 0.00071 0.00659 52 Ru 0.00220 -0.00033 -0.01069 53 Ru -0.00174 0.00955 0.00791 54 Ru 0.00004 0.00173 1.65746 55 Ru -0.00009 0.02103 -2.42381 56 Ru -0.00027 -0.01184 0.22861 57 Ru 0.00028 0.01628 -0.27360 58 Ru 0.00105 -0.00309 0.00545 59 Ru 0.00164 0.00314 0.00087 60 Ru 0.00120 -0.00398 0.05350 61 Ru -0.00001 -0.00001 1.66615 62 Ru -0.00002 -0.02104 -2.42372 63 Ru 0.00022 -0.00302 0.35654 64 Ru 0.00008 -0.01208 -0.27302 65 Ru 0.00117 -0.00380 -0.00044 66 Ru 0.00115 -0.00753 0.00149 67 Ru 0.00198 -0.00096 -0.02399 68 O 0.01838 -0.01560 -0.02170 69 O 0.00400 0.02601 0.01087 70 O -0.01730 0.00576 -0.00256 71 Ni 0.00089 0.00554 0.00330 72 Ni 0.00178 -0.00467 0.00370 73 Ni -0.00067 -0.00202 -0.00657 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197429 0.011312 20.159219 ( 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 -0.000889 -0.003742 23.352365 ( 0.0000, 0.0000, 0.0000) 9 O 3.197433 -0.002615 22.680318 ( 0.0000, 0.0000, 0.0000) 10 O 1.246733 1.550407 21.419132 ( 0.0000, 0.0000, 0.0000) 11 O 5.147704 1.550293 21.419137 ( 0.0000, 0.0000, 0.0000) 12 O -0.001033 0.008142 25.743011 ( 0.0000, 0.0000, 0.0000) 13 O 4.414878 1.552865 24.606683 ( 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 3.197370 3.091578 20.159172 ( 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 -0.000650 3.107949 23.351979 ( 0.0000, 0.0000, 0.0000) 23 O 3.197282 3.107373 22.681245 ( 0.0000, 0.0000, 0.0000) 24 O 1.243218 4.656657 21.414075 ( 0.0000, 0.0000, 0.0000) 25 O 5.150996 4.656339 21.414196 ( 0.0000, 0.0000, 0.0000) 26 O -0.001294 3.091802 25.740088 ( 0.0000, 0.0000, 0.0000) 27 O 4.401807 4.659885 24.685524 ( 0.0000, 0.0000, 0.0000) 28 O 1.989881 4.661255 24.681430 ( 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 3.197494 6.215364 20.154675 ( 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 -0.001839 6.215593 23.363946 ( 0.0000, 0.0000, 0.0000) 38 O 3.197438 6.215144 22.601666 ( 0.0000, 0.0000, 0.0000) 39 O 1.243067 7.771971 21.413999 ( 0.0000, 0.0000, 0.0000) 40 O 5.151418 7.772202 21.413935 ( 0.0000, 0.0000, 0.0000) 41 O -0.000447 6.215837 25.753779 ( 0.0000, 0.0000, 0.0000) 42 O 4.402184 7.772156 24.684258 ( 0.0000, 0.0000, 0.0000) 43 O 1.990555 7.772193 24.682214 ( 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 -0.001776 21.459655 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197080 1.551769 21.456800 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195348 0.001227 24.958054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000606 3.104774 21.459666 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197069 4.617563 21.412701 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194964 3.105009 24.955593 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000648 6.214586 21.456502 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197259 7.811834 21.412607 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196463 6.216360 24.443915 ( 0.0000, 0.0000, 0.0000) 68 O 3.184368 3.045672 26.633743 ( 0.0000, 0.0000, 0.0000) 69 O 3.192357 0.061588 26.635954 ( 0.0000, 0.0000, 0.0000) 70 O 1.975235 1.550194 24.603234 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001381 7.780553 24.602612 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001567 4.650719 24.602322 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001609 1.551437 24.592342 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:48:44 -3.40 +inf -518.582542 3 1 +1.5911 iter: 2 00:49:44 -1.21 -1.97 -699.032191 36 1 +0.0493 iter: 3 00:50:45 -1.61 -1.06 -520.450452 38 1 +0.0907 iter: 4 00:51:45 -2.23 -1.85 -517.267698 4 1 +0.6493 iter: 5 00:52:45 -2.94 -2.37 -517.507592 4 1 +0.5771 iter: 6 00:53:44 -3.27 -2.25 -517.382167 3 1 +0.6192 iter: 7 00:54:44 -2.94 -2.31 -517.047803 3 1 +1.0768 iter: 8 00:55:44 -3.36 -2.51 -516.992489 3 1 +1.1549 iter: 9 00:56:44 -3.64 -2.83 -517.040838 3 1 +1.2909 iter: 10 00:57:44 -3.83 -2.65 -517.021353 3 1 +1.3123 iter: 11 00:58:44 -4.00 -2.79 -517.011614 3 1 +1.0982 iter: 12 00:59:44 -4.21 -2.85 -516.972136 3 1 +1.1748 iter: 13 01:00:44 -5.02 -3.10 -516.968988 2 1 +1.1521 iter: 14 01:01:44 -4.73 -3.38 -516.988563 2 1 +1.0634 iter: 15 01:02:44 -4.71 -2.92 -516.995273 3 1 +1.0148 iter: 16 01:03:44 -4.69 -2.82 -516.975999 3 1 +1.1009 iter: 17 01:04:44 -5.24 -3.11 -516.974400 3 1 +1.1272 iter: 18 01:05:44 -4.98 -3.13 -516.965934 3 1 +1.2117 iter: 19 01:06:44 -5.07 -3.47 -516.967545 2 1 +1.2204 iter: 20 01:07:44 -5.14 -3.70 -516.969102 3 1 +1.2114 iter: 21 01:08:44 -5.62 -3.50 -516.966502 3 1 +1.2187 iter: 22 01:09:44 -6.20 -3.79 -516.966859 2 1 +1.2272 iter: 23 01:10:43 -6.28 -3.87 -516.967382 3 1 +1.2118 iter: 24 01:11:43 -6.09 -3.59 -516.965585 3 1 +1.2227 iter: 25 01:12:43 -6.05 -4.02 -516.965231 2 1 +1.2248 iter: 26 01:13:43 -6.75 -4.21 -516.965306 2 1 +1.2259 iter: 27 01:14:43 -6.90 -4.29 -516.965277 2 1 +1.2259 iter: 28 01:15:43 -7.25 -4.42 -516.965346 2 1 +1.2238 iter: 29 01:16:43 -7.10 -4.28 -516.965293 2 1 +1.2322 iter: 30 01:17:42 -7.21 -4.13 -516.965311 2 1 +1.2320 iter: 31 01:18:42 -7.39 -4.31 -516.965302 2 1 +1.2321 iter: 32 01:19:42 -7.76 -4.32 -516.965340 2 1 +1.2325 Converged after 32 iterations. Dipole moment: (-57.979707, -53.768123, -0.458032) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.230012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003009) 1 O ( 0.000000, 0.000000, 0.022518) 2 O ( 0.000000, 0.000000, -0.010987) 3 O ( 0.000000, 0.000000, -0.010987) 4 O ( 0.000000, 0.000000, -0.000713) 5 O ( 0.000000, 0.000000, 0.002659) 6 O ( 0.000000, 0.000000, -0.001447) 7 O ( 0.000000, 0.000000, -0.001447) 8 O ( 0.000000, 0.000000, -0.000958) 9 O ( 0.000000, 0.000000, -0.005107) 10 O ( 0.000000, 0.000000, -0.000724) 11 O ( 0.000000, 0.000000, -0.000707) 12 O ( 0.000000, 0.000000, 0.030103) 13 O ( 0.000000, 0.000000, -0.001163) 14 O ( 0.000000, 0.000000, -0.003025) 15 O ( 0.000000, 0.000000, 0.022507) 16 O ( 0.000000, 0.000000, -0.011087) 17 O ( 0.000000, 0.000000, -0.011085) 18 O ( 0.000000, 0.000000, -0.000761) 19 O ( 0.000000, 0.000000, 0.002665) 20 O ( 0.000000, 0.000000, -0.001563) 21 O ( 0.000000, 0.000000, -0.001565) 22 O ( 0.000000, 0.000000, -0.000824) 23 O ( 0.000000, 0.000000, -0.005077) 24 O ( 0.000000, 0.000000, -0.000287) 25 O ( 0.000000, 0.000000, -0.000298) 26 O ( 0.000000, 0.000000, 0.031990) 27 O ( 0.000000, 0.000000, -0.013154) 28 O ( 0.000000, 0.000000, -0.013433) 29 O ( 0.000000, 0.000000, -0.001998) 30 O ( 0.000000, 0.000000, 0.023008) 31 O ( 0.000000, 0.000000, -0.011073) 32 O ( 0.000000, 0.000000, -0.011074) 33 O ( 0.000000, 0.000000, -0.001870) 34 O ( 0.000000, 0.000000, 0.001782) 35 O ( 0.000000, 0.000000, -0.001566) 36 O ( 0.000000, 0.000000, -0.001569) 37 O ( 0.000000, 0.000000, -0.013187) 38 O ( 0.000000, 0.000000, -0.007894) 39 O ( 0.000000, 0.000000, -0.000303) 40 O ( 0.000000, 0.000000, -0.000306) 41 O ( 0.000000, 0.000000, -0.140071) 42 O ( 0.000000, 0.000000, -0.013251) 43 O ( 0.000000, 0.000000, -0.013272) 44 O ( 0.000000, 0.000000, 0.135783) 45 O ( 0.000000, 0.000000, 0.135850) 46 O ( 0.000000, 0.000000, 0.137146) 47 Ru ( 0.000000, 0.000000, -0.169644) 48 Ru ( 0.000000, 0.000000, 0.540463) 49 Ru ( 0.000000, 0.000000, -0.075204) 50 Ru ( 0.000000, 0.000000, 0.037923) 51 Ru ( 0.000000, 0.000000, -0.021386) 52 Ru ( 0.000000, 0.000000, -0.080546) 53 Ru ( 0.000000, 0.000000, 0.029986) 54 Ru ( 0.000000, 0.000000, -0.169942) 55 Ru ( 0.000000, 0.000000, 0.570648) 56 Ru ( 0.000000, 0.000000, -0.075173) 57 Ru ( 0.000000, 0.000000, 0.045814) 58 Ru ( 0.000000, 0.000000, -0.021168) 59 Ru ( 0.000000, 0.000000, 0.063893) 60 Ru ( 0.000000, 0.000000, 0.030577) 61 Ru ( 0.000000, 0.000000, -0.175194) 62 Ru ( 0.000000, 0.000000, 0.570406) 63 Ru ( 0.000000, 0.000000, -0.110085) 64 Ru ( 0.000000, 0.000000, 0.045949) 65 Ru ( 0.000000, 0.000000, -0.054465) 66 Ru ( 0.000000, 0.000000, 0.064044) 67 Ru ( 0.000000, 0.000000, -0.260191) 68 O ( 0.000000, 0.000000, 0.011980) 69 O ( 0.000000, 0.000000, 0.011656) 70 O ( 0.000000, 0.000000, -0.001201) 71 Ni ( 0.000000, 0.000000, 0.003684) 72 Ni ( 0.000000, 0.000000, 0.004357) 73 Ni ( 0.000000, 0.000000, 0.032884) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.122654 Potential: -531.346679 External: +0.000000 XC: -384.159661 Entropy (-ST): -1.721666 Local: +24.279179 -------------------------- Free energy: -517.826173 Extrapolated: -516.965340 Dipole-layer corrected work functions: 5.657008, 7.046638 eV Spin contamination: 1.795445 electrons Fermi level: -6.35182 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50406 0.27363 -6.41089 0.21451 0 341 -6.45428 0.24529 -6.37874 0.18897 0 342 -6.41098 0.21458 -6.34393 0.16009 0 343 -6.35503 0.16934 -6.27201 0.10348 1 340 -6.44530 0.23935 -6.37484 0.18577 1 341 -6.41056 0.21425 -6.34931 0.16457 1 342 -6.35581 0.16999 -6.27573 0.10615 1 343 -6.32465 0.14416 -6.26060 0.09551 No gap Forces in eV/Ang: 0 O -0.00005 -0.00342 -0.37889 1 O 0.00007 0.01683 0.39390 2 O -0.46898 0.00000 -0.67078 3 O 0.46904 0.00002 -0.67075 4 O 0.00065 -0.00307 -0.00641 5 O -0.00074 0.00799 0.58039 6 O -0.02060 -0.00213 -0.06850 7 O 0.02039 -0.00229 -0.06923 8 O 0.00022 -0.00293 0.00204 9 O -0.00041 -0.00024 0.00052 10 O 0.00199 -0.00099 -0.00108 11 O -0.00071 -0.00051 -0.00091 12 O 0.00143 0.00521 0.01060 13 O 0.00040 -0.00361 -0.00493 14 O -0.00006 -0.00022 -0.37845 15 O 0.00010 -0.01619 0.39394 16 O -0.47599 0.00123 -0.67282 17 O 0.47601 0.00123 -0.67278 18 O 0.00079 0.00097 -0.00416 19 O -0.00114 -0.02926 0.58239 20 O -0.03581 0.00509 -0.05889 21 O 0.03561 0.00533 -0.05941 22 O -0.00037 -0.00157 0.00312 23 O -0.00155 0.00227 0.00295 24 O -0.00121 -0.00365 -0.00551 25 O 0.00302 -0.00363 -0.00614 26 O 0.00135 -0.00919 0.00852 27 O -0.00742 0.00028 -0.00229 28 O 0.00589 -0.00425 0.00679 29 O 0.00005 -0.00122 -0.38878 30 O -0.00002 0.00036 0.34289 31 O -0.47600 -0.00131 -0.67274 32 O 0.47599 -0.00132 -0.67273 33 O 0.00064 0.00025 0.00082 34 O -0.00127 -0.00966 0.56188 35 O -0.03573 -0.00908 -0.05987 36 O 0.03569 -0.00904 -0.06017 37 O -0.00358 0.00013 -0.00621 38 O 0.00015 -0.00462 -0.00041 39 O -0.00155 0.00097 -0.00524 40 O 0.00301 0.00092 -0.00525 41 O -0.00047 -0.00061 0.00156 42 O -0.00734 0.00278 0.00668 43 O 0.00660 0.00192 0.00803 44 O 0.00001 0.00225 1.49806 45 O 0.00002 -0.00123 1.49792 46 O -0.00000 0.00042 1.47625 47 Ru 0.00000 -0.00171 1.66119 48 Ru -0.00018 0.00000 -2.44601 49 Ru -0.00019 -0.00160 0.22158 50 Ru 0.00031 0.00249 -0.27821 51 Ru 0.00092 -0.00418 -0.00883 52 Ru 0.00138 0.00051 -0.00807 53 Ru 0.00064 -0.00605 -0.00166 54 Ru 0.00004 0.00152 1.66106 55 Ru -0.00008 0.02078 -2.43291 56 Ru -0.00025 -0.00761 0.22093 57 Ru 0.00027 0.01479 -0.27804 58 Ru 0.00128 0.00176 -0.00932 59 Ru 0.00099 0.00266 -0.01289 60 Ru 0.00131 0.00806 0.00889 61 Ru -0.00001 -0.00002 1.66954 62 Ru -0.00000 -0.02079 -2.43270 63 Ru 0.00013 -0.00319 0.35435 64 Ru 0.00008 -0.01068 -0.27739 65 Ru 0.00125 -0.00205 -0.01231 66 Ru 0.00068 -0.00585 -0.01392 67 Ru 0.00024 0.00034 -0.00619 68 O 0.01368 -0.03538 0.00585 69 O -0.00104 0.04821 0.01953 70 O 0.00268 0.00431 0.00032 71 Ni 0.00041 0.00963 -0.00193 72 Ni 0.00105 -0.00985 -0.00247 73 Ni -0.00055 -0.00096 -0.00241 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ONi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197418 0.011357 20.159172 ( 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 -0.000905 -0.004129 23.352656 ( 0.0000, 0.0000, 0.0000) 9 O 3.197530 -0.002652 22.680265 ( 0.0000, 0.0000, 0.0000) 10 O 1.246757 1.550327 21.419221 ( 0.0000, 0.0000, 0.0000) 11 O 5.147723 1.550191 21.419196 ( 0.0000, 0.0000, 0.0000) 12 O -0.000999 0.007756 25.743598 ( 0.0000, 0.0000, 0.0000) 13 O 4.414964 1.552658 24.606701 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197385 3.091380 20.159218 ( 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 -0.000697 3.108095 23.352240 ( 0.0000, 0.0000, 0.0000) 23 O 3.197393 3.107399 22.681208 ( 0.0000, 0.0000, 0.0000) 24 O 1.243249 4.656601 21.414216 ( 0.0000, 0.0000, 0.0000) 25 O 5.151040 4.656323 21.414227 ( 0.0000, 0.0000, 0.0000) 26 O -0.001286 3.091818 25.740382 ( 0.0000, 0.0000, 0.0000) 27 O 4.401847 4.659775 24.685296 ( 0.0000, 0.0000, 0.0000) 28 O 1.989755 4.661056 24.681453 ( 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 3.197504 6.215335 20.154634 ( 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 -0.002073 6.215549 23.364189 ( 0.0000, 0.0000, 0.0000) 38 O 3.197402 6.215060 22.602240 ( 0.0000, 0.0000, 0.0000) 39 O 1.243080 7.771881 21.414069 ( 0.0000, 0.0000, 0.0000) 40 O 5.151457 7.772073 21.413918 ( 0.0000, 0.0000, 0.0000) 41 O -0.000481 6.215770 25.754050 ( 0.0000, 0.0000, 0.0000) 42 O 4.402178 7.772287 24.684285 ( 0.0000, 0.0000, 0.0000) 43 O 1.990506 7.772237 24.682312 ( 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 -0.000500 -0.001899 21.460001 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197121 1.551681 21.456737 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195275 0.001371 24.958081 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000592 3.104728 21.459993 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197128 4.617641 21.412738 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194938 3.104818 24.955968 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000601 6.214494 21.456792 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197293 7.811659 21.412645 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196467 6.216283 24.444138 ( 0.0000, 0.0000, 0.0000) 68 O 3.185344 3.044215 26.633533 ( 0.0000, 0.0000, 0.0000) 69 O 3.192106 0.064224 26.636221 ( 0.0000, 0.0000, 0.0000) 70 O 1.975046 1.550250 24.603156 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001399 7.780717 24.602970 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.001596 4.650404 24.602576 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.001675 1.551284 24.592147 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:21:57 -3.25 +inf -519.416810 3 1 +0.1122 iter: 2 01:22:58 -1.12 -1.89 -735.670932 37 1 +0.4378 iter: 3 01:23:58 -1.50 -1.07 -519.405925 38 1 +1.1037 iter: 4 01:24:59 -1.94 -1.94 -517.881740 4 1 +0.7927 iter: 5 01:25:59 -2.86 -2.19 -517.386107 4 1 +1.3178 iter: 6 01:26:59 -3.34 -2.32 -517.158719 3 1 +1.4430 iter: 7 01:27:59 -3.60 -2.50 -517.202593 3 1 +1.4757 iter: 8 01:28:59 -3.60 -2.44 -517.079504 3 1 +1.4917 iter: 9 01:30:00 -4.03 -2.59 -516.980035 3 1 +1.3712 iter: 10 01:31:00 -4.39 -3.25 -516.980489 2 1 +1.3497 iter: 11 01:32:00 -4.66 -3.05 -516.970662 2 1 +1.3026 iter: 12 01:33:01 -4.95 -3.43 -516.971003 2 1 +1.2556 iter: 13 01:34:01 -5.01 -3.53 -516.972602 3 1 +1.2867 iter: 14 01:35:02 -5.29 -3.18 -516.973095 3 1 +1.3056 iter: 15 01:36:02 -5.52 -3.23 -516.971110 3 1 +1.3102 iter: 16 01:37:03 -6.00 -3.26 -516.971702 2 1 +1.3157 iter: 17 01:38:03 -5.59 -3.21 -516.965312 2 1 +1.2777 iter: 18 01:39:04 -5.85 -3.98 -516.965176 2 1 +1.2621 iter: 19 01:40:04 -6.10 -4.18 -516.965394 2 1 +1.2555 iter: 20 01:41:05 -6.38 -4.26 -516.965473 2 1 +1.2514 iter: 21 01:42:05 -6.56 -4.27 -516.965525 2 1 +1.2472 iter: 22 01:43:05 -6.71 -4.37 -516.965702 2 1 +1.2468 iter: 23 01:44:05 -6.82 -4.28 -516.966037 2 1 +1.2348 iter: 24 01:45:05 -6.71 -3.99 -516.965478 2 1 +1.2398 iter: 25 01:46:06 -7.15 -4.28 -516.965564 2 1 +1.2391 iter: 26 01:47:06 -7.51 -4.43 -516.965644 2 1 +1.2419 Converged after 26 iterations. Dipole moment: (-57.964970, -53.854675, -0.458737) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.244283) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002859) 1 O ( 0.000000, 0.000000, 0.022199) 2 O ( 0.000000, 0.000000, -0.010879) 3 O ( 0.000000, 0.000000, -0.010878) 4 O ( 0.000000, 0.000000, -0.000406) 5 O ( 0.000000, 0.000000, 0.002503) 6 O ( 0.000000, 0.000000, -0.001477) 7 O ( 0.000000, 0.000000, -0.001477) 8 O ( 0.000000, 0.000000, -0.001562) 9 O ( 0.000000, 0.000000, -0.005032) 10 O ( 0.000000, 0.000000, -0.000620) 11 O ( 0.000000, 0.000000, -0.000607) 12 O ( 0.000000, 0.000000, 0.020890) 13 O ( 0.000000, 0.000000, -0.001197) 14 O ( 0.000000, 0.000000, -0.002875) 15 O ( 0.000000, 0.000000, 0.022189) 16 O ( 0.000000, 0.000000, -0.011002) 17 O ( 0.000000, 0.000000, -0.011001) 18 O ( 0.000000, 0.000000, -0.000449) 19 O ( 0.000000, 0.000000, 0.002506) 20 O ( 0.000000, 0.000000, -0.001574) 21 O ( 0.000000, 0.000000, -0.001575) 22 O ( 0.000000, 0.000000, -0.001447) 23 O ( 0.000000, 0.000000, -0.005001) 24 O ( 0.000000, 0.000000, -0.000269) 25 O ( 0.000000, 0.000000, -0.000277) 26 O ( 0.000000, 0.000000, 0.022407) 27 O ( 0.000000, 0.000000, -0.012492) 28 O ( 0.000000, 0.000000, -0.012728) 29 O ( 0.000000, 0.000000, -0.001909) 30 O ( 0.000000, 0.000000, 0.022648) 31 O ( 0.000000, 0.000000, -0.010988) 32 O ( 0.000000, 0.000000, -0.010989) 33 O ( 0.000000, 0.000000, -0.001579) 34 O ( 0.000000, 0.000000, 0.001874) 35 O ( 0.000000, 0.000000, -0.001576) 36 O ( 0.000000, 0.000000, -0.001579) 37 O ( 0.000000, 0.000000, -0.012133) 38 O ( 0.000000, 0.000000, -0.007708) 39 O ( 0.000000, 0.000000, -0.000282) 40 O ( 0.000000, 0.000000, -0.000284) 41 O ( 0.000000, 0.000000, -0.114164) 42 O ( 0.000000, 0.000000, -0.012567) 43 O ( 0.000000, 0.000000, -0.012580) 44 O ( 0.000000, 0.000000, 0.136551) 45 O ( 0.000000, 0.000000, 0.136619) 46 O ( 0.000000, 0.000000, 0.137893) 47 Ru ( 0.000000, 0.000000, -0.169983) 48 Ru ( 0.000000, 0.000000, 0.544374) 49 Ru ( 0.000000, 0.000000, -0.075175) 50 Ru ( 0.000000, 0.000000, 0.037684) 51 Ru ( 0.000000, 0.000000, -0.020801) 52 Ru ( 0.000000, 0.000000, -0.076590) 53 Ru ( 0.000000, 0.000000, 0.029009) 54 Ru ( 0.000000, 0.000000, -0.170306) 55 Ru ( 0.000000, 0.000000, 0.573607) 56 Ru ( 0.000000, 0.000000, -0.075163) 57 Ru ( 0.000000, 0.000000, 0.045157) 58 Ru ( 0.000000, 0.000000, -0.020627) 59 Ru ( 0.000000, 0.000000, 0.061575) 60 Ru ( 0.000000, 0.000000, 0.029493) 61 Ru ( 0.000000, 0.000000, -0.176001) 62 Ru ( 0.000000, 0.000000, 0.573316) 63 Ru ( 0.000000, 0.000000, -0.109337) 64 Ru ( 0.000000, 0.000000, 0.045276) 65 Ru ( 0.000000, 0.000000, -0.051697) 66 Ru ( 0.000000, 0.000000, 0.061719) 67 Ru ( 0.000000, 0.000000, -0.247320) 68 O ( 0.000000, 0.000000, 0.011746) 69 O ( 0.000000, 0.000000, 0.011491) 70 O ( 0.000000, 0.000000, -0.001231) 71 Ni ( 0.000000, 0.000000, 0.003741) 72 Ni ( 0.000000, 0.000000, 0.004372) 73 Ni ( 0.000000, 0.000000, 0.028363) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +375.105825 Potential: -531.351035 External: +0.000000 XC: -384.139597 Entropy (-ST): -1.721256 Local: +24.279790 -------------------------- Free energy: -517.826272 Extrapolated: -516.965644 Dipole-layer corrected work functions: 5.656841, 7.048609 eV Spin contamination: 1.736695 electrons Fermi level: -6.35272 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.50490 0.27360 -6.41297 0.21540 0 341 -6.45567 0.24560 -6.37930 0.18868 0 342 -6.41207 0.21472 -6.34459 0.15989 0 343 -6.35672 0.16999 -6.27225 0.10301 1 340 -6.44661 0.23962 -6.37603 0.18600 1 341 -6.41226 0.21486 -6.35002 0.16441 1 342 -6.35644 0.16976 -6.27656 0.10609 1 343 -6.32529 0.14394 -6.26115 0.09527 No gap Forces in eV/Ang: 0 O -0.00004 -0.00337 -0.37870 1 O 0.00009 0.01668 0.39486 2 O -0.47052 0.00000 -0.67077 3 O 0.47058 0.00002 -0.67074 4 O 0.00083 -0.00513 -0.00189 5 O -0.00068 0.00739 0.58573 6 O -0.02190 -0.00214 -0.06926 7 O 0.02172 -0.00226 -0.06997 8 O 0.00022 -0.00677 0.00858 9 O -0.00099 -0.00037 0.00201 10 O 0.00098 -0.00144 0.00159 11 O 0.00031 -0.00081 0.00160 12 O 0.00166 0.00730 -0.00021 13 O 0.01008 -0.00300 -0.00740 14 O -0.00004 -0.00039 -0.37824 15 O 0.00010 -0.01601 0.39494 16 O -0.47741 0.00131 -0.67284 17 O 0.47742 0.00131 -0.67280 18 O 0.00081 0.00258 -0.00096 19 O -0.00108 -0.02911 0.58770 20 O -0.03720 0.00492 -0.05922 21 O 0.03700 0.00517 -0.05967 22 O -0.00047 0.00316 0.00925 23 O -0.00188 0.00133 0.00142 24 O -0.00103 -0.00372 -0.00425 25 O 0.00297 -0.00390 -0.00467 26 O 0.00125 -0.01163 -0.00269 27 O -0.00385 -0.00355 -0.00420 28 O 0.00381 -0.00836 0.00372 29 O 0.00005 -0.00124 -0.38846 30 O -0.00002 0.00033 0.34380 31 O -0.47741 -0.00139 -0.67276 32 O 0.47740 -0.00140 -0.67276 33 O 0.00047 0.00004 0.00603 34 O -0.00100 -0.01002 0.56549 35 O -0.03707 -0.00902 -0.06035 36 O 0.03700 -0.00905 -0.06064 37 O -0.00370 -0.00009 -0.00658 38 O 0.00037 -0.00365 0.00048 39 O -0.00127 0.00030 -0.00337 40 O 0.00289 0.00056 -0.00311 41 O -0.00051 -0.00086 -0.01043 42 O -0.00534 0.00593 0.00440 43 O 0.00415 0.00494 0.00446 44 O 0.00001 0.00232 1.50303 45 O 0.00002 -0.00127 1.50286 46 O -0.00000 0.00041 1.48111 47 Ru 0.00000 -0.00183 1.66022 48 Ru -0.00017 0.00000 -2.44565 49 Ru -0.00024 -0.00198 0.22515 50 Ru 0.00027 0.00250 -0.27298 51 Ru 0.00126 -0.00465 -0.01133 52 Ru 0.00121 0.00183 -0.00276 53 Ru 0.00224 -0.01037 0.00991 54 Ru 0.00003 0.00162 1.66008 55 Ru -0.00007 0.02086 -2.43253 56 Ru -0.00027 -0.00754 0.22528 57 Ru 0.00021 0.01470 -0.27275 58 Ru 0.00168 0.00245 -0.01131 59 Ru 0.00072 -0.00024 -0.00827 60 Ru 0.00138 0.01191 -0.01708 61 Ru -0.00001 -0.00001 1.66848 62 Ru -0.00001 -0.02086 -2.43236 63 Ru 0.00013 -0.00310 0.35647 64 Ru 0.00005 -0.01047 -0.27203 65 Ru 0.00120 -0.00121 -0.01350 66 Ru 0.00061 -0.00362 -0.01050 67 Ru -0.00048 0.00203 0.00236 68 O 0.01336 -0.03383 0.02614 69 O 0.00332 0.03005 0.00153 70 O -0.00680 0.00601 -0.00022 71 Ni 0.00028 -0.00372 0.00228 72 Ni 0.00090 0.00339 0.00154 73 Ni -0.00028 -0.00034 0.00999 Writing to Ni-ACE2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 14.084 14.082 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 580.740 580.740 0.4% | Hamiltonian: 24.676 0.018 0.0% | Atomic: 0.019 0.019 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.021 0.021 0.0% | Communicate: 11.747 11.747 0.0% | Hartree integrate/restrict: 0.272 0.272 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.204 2.230 0.0% | Communicate bwd 0: 0.752 0.752 0.0% | Communicate bwd 1: 0.811 0.811 0.0% | Communicate fwd 0: 0.680 0.680 0.0% | Communicate fwd 1: 0.845 0.845 0.0% | fft: 0.374 0.374 0.0% | fft2: 0.512 0.512 0.0% | XC 3D grid: 6.366 6.366 0.0% | vbar: 0.028 0.028 0.0% | LCAO initialization: 54.539 4.047 0.0% | LCAO eigensolver: 24.296 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.383 7.383 0.0% | Orbital Layouts: 16.812 16.812 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.081 0.081 0.0% | LCAO to grid: 22.611 22.611 0.0% | Set positions (LCAO WFS): 3.584 2.895 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: 0.369 0.369 0.0% | mktci: 0.314 0.314 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 162659.062 2966.599 1.8% || Davidson: 157338.472 28644.979 17.3% |------| Apply hamiltonian: 4121.824 4121.824 2.5% || Subspace diag: 22324.271 1.717 0.0% | calc_h_matrix: 9093.640 5893.574 3.6% || Apply hamiltonian: 3200.066 3200.066 1.9% || diagonalize: 1522.157 1522.157 0.9% | rotate_psi: 11706.757 11706.757 7.1% |--| calc. matrices: 63792.287 44073.899 26.7% |----------| Apply hamiltonian: 19718.389 19718.389 11.9% |----| diagonalize: 14996.030 14996.030 9.1% |---| rotate_psi: 23459.081 23459.081 14.2% |-----| Density: 373.991 0.095 0.0% | Atomic density matrices: 60.363 60.363 0.0% | Mix: 20.909 20.909 0.0% | Multipole moments: 3.841 3.841 0.0% | Pseudo density: 288.783 288.711 0.2% | Symmetrize density: 0.072 0.072 0.0% | Hamiltonian: 1751.094 1.249 0.0% | Atomic: 1.426 1.403 0.0% | XC Correction: 0.023 0.023 0.0% | Calculate atomic Hamiltonians: 1.520 1.520 0.0% | Communicate: 834.215 834.215 0.5% | Hartree integrate/restrict: 19.773 19.773 0.0% | Poisson: 441.879 158.012 0.1% | Communicate bwd 0: 53.924 53.924 0.0% | Communicate bwd 1: 58.378 58.378 0.0% | Communicate fwd 0: 48.225 48.225 0.0% | Communicate fwd 1: 60.228 60.228 0.0% | fft: 26.522 26.522 0.0% | fft2: 36.591 36.591 0.0% | XC 3D grid: 449.099 449.099 0.3% | vbar: 1.932 1.932 0.0% | Orthonormalize: 228.907 0.052 0.0% | calc_s_matrix: 40.705 40.705 0.0% | inverse-cholesky: 103.317 103.317 0.1% | projections: 0.006 0.006 0.0% | rotate_psi_s: 84.826 84.826 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1911.527 1911.527 1.2% | ------------------------------------------------------------------- Total: 165244.680 100.0% Memory usage: 498.72 MiB Date: Sun Jun 19 01:47:24 2022