___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node486.cluster Date: Mon Jun 13 23:40:18 2022 Arch: x86_64 Pid: 7596 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: -2812540.840561 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: 81.79 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 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: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set ONi O O O Ru Ni O O O O Ni Ru 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 -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196243 4.655461 21.446016 ( 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 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193349 3.143284 24.852528 ( 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 23:42:20 +0.44 +inf -652.222881 3 1 +0.1676 iter: 2 23:43:20 -0.10 -1.09 -784.018333 37 1 +0.1227 iter: 3 23:44:20 -0.07 -1.03 -844.015800 4 1 +5.7904 iter: 4 23:45:20 -0.82 -0.86 -571.061064 32 1 +1.6575 iter: 5 23:46:19 -0.48 -1.19 -621.245877 36 1 +1.9457 iter: 6 23:47:19 -0.91 -1.15 -523.403620 37 1 +7.6598 iter: 7 23:48:19 -0.78 -1.41 -539.856790 35 1 +0.6406 iter: 8 23:49:19 -1.48 -1.32 -519.643578 38 1 +2.9535 iter: 9 23:50:18 -1.83 -1.43 -511.935163 3 1 +3.1298 iter: 10 23:51:17 -2.15 -1.53 -512.316026 3 1 +3.3862 iter: 11 23:52:17 -2.24 -1.54 -516.009069 4 1 +3.8858 iter: 12 23:53:16 -1.98 -1.51 -518.112860 3 1 +2.6225 iter: 13 23:54:16 -1.76 -1.49 -518.500168 36 1 +2.5224 iter: 14 23:55:16 -2.19 -1.54 -513.482300 37 1 +2.7973 iter: 15 23:56:15 -2.39 -1.65 -516.621527 3 1 +2.8229 iter: 16 23:57:15 -2.39 -1.58 -511.191034 4 1 +2.6792 iter: 17 23:58:14 -2.25 -1.85 -510.953073 3 1 +2.4695 iter: 18 23:59:15 -2.37 -2.14 -510.940547 3 1 +2.2026 iter: 19 00:00:14 -2.67 -2.22 -511.730770 3 1 +2.2401 iter: 20 00:01:14 -3.32 -2.11 -511.384880 3 1 +2.3792 iter: 21 00:02:14 -3.07 -2.18 -511.245492 3 1 +2.4287 iter: 22 00:03:13 -3.08 -2.15 -511.162196 4 1 +2.3898 iter: 23 00:04:13 -3.53 -2.22 -511.677859 3 1 +2.4340 iter: 24 00:05:12 -3.68 -2.11 -511.859499 2 1 +2.4427 iter: 25 00:06:12 -3.70 -2.07 -511.470726 3 1 +2.5269 iter: 26 00:07:12 -3.58 -2.14 -513.164541 3 1 +2.4198 iter: 27 00:08:12 -2.90 -1.93 -511.383869 3 1 +2.7113 iter: 28 00:09:12 -2.54 -2.07 -512.381396 4 1 +2.2464 iter: 29 00:10:11 -2.84 -1.98 -510.830675 4 1 +2.2114 iter: 30 00:11:12 -3.33 -2.39 -510.956077 2 1 +2.0266 iter: 31 00:12:12 -3.63 -2.34 -510.928664 3 1 +1.9435 iter: 32 00:13:12 -3.68 -2.35 -510.846998 3 1 +1.8605 iter: 33 00:14:12 -3.54 -2.36 -510.831644 3 1 +1.8856 iter: 34 00:15:11 -4.03 -2.44 -510.874394 3 1 +1.8326 iter: 35 00:16:11 -4.02 -2.39 -510.791565 3 1 +1.8244 iter: 36 00:17:11 -4.02 -2.46 -510.828907 3 1 +1.8010 iter: 37 00:18:11 -3.87 -2.47 -511.103682 3 1 +1.8740 iter: 38 00:19:12 -3.97 -2.29 -511.001474 3 1 +1.9475 iter: 39 00:20:11 -4.08 -2.34 -511.004456 3 1 +2.0004 iter: 40 00:21:12 -4.20 -2.33 -510.855240 2 1 +2.0097 iter: 41 00:22:11 -4.63 -2.44 -510.933689 3 1 +1.9785 iter: 42 00:23:12 -4.60 -2.37 -510.826534 3 1 +2.0006 iter: 43 00:24:12 -4.50 -2.51 -510.801091 3 1 +1.9381 iter: 44 00:25:13 -3.78 -2.54 -510.792613 3 1 +1.7796 iter: 45 00:26:12 -3.65 -2.66 -510.826070 3 1 +1.5327 iter: 46 00:27:12 -4.00 -2.55 -510.796600 3 1 +1.4199 iter: 47 00:28:12 -4.12 -2.70 -510.810790 2 1 +1.3631 iter: 48 00:29:11 -4.61 -2.66 -510.802513 2 1 +1.3405 iter: 49 00:30:11 -4.77 -2.69 -510.804692 3 1 +1.2916 iter: 50 00:31:10 -4.66 -2.68 -510.819147 3 1 +1.2464 iter: 51 00:32:10 -4.88 -2.65 -510.822761 2 1 +1.2118 iter: 52 00:33:10 -3.94 -2.64 -510.863540 3 1 +1.3460 iter: 53 00:34:10 -4.16 -2.47 -510.820841 3 1 +1.4280 iter: 54 00:35:09 -4.10 -2.59 -510.806652 3 1 +1.3536 iter: 55 00:36:08 -4.44 -2.62 -510.797725 3 1 +1.3697 iter: 56 00:37:08 -4.27 -2.73 -510.898104 3 1 +1.2770 iter: 57 00:38:07 -3.86 -2.62 -510.865790 3 1 +0.9843 iter: 58 00:39:08 -4.00 -2.98 -510.907585 2 1 +0.7942 iter: 59 00:40:07 -4.14 -2.78 -510.932071 2 1 +0.6770 iter: 60 00:41:07 -4.19 -2.71 -510.904492 3 1 +0.6040 iter: 61 00:42:07 -4.55 -3.17 -510.906792 3 1 +0.5646 iter: 62 00:43:06 -4.68 -3.24 -510.917721 3 1 +0.5079 iter: 63 00:44:06 -5.09 -3.42 -510.917429 2 1 +0.5046 iter: 64 00:45:05 -5.48 -3.33 -510.917459 2 1 +0.5072 iter: 65 00:46:06 -4.86 -3.29 -510.947298 3 1 +0.3968 iter: 66 00:47:05 -4.84 -3.24 -510.958805 2 1 +0.2990 iter: 67 00:48:05 -5.13 -3.32 -510.962209 3 1 +0.2630 iter: 68 00:49:05 -5.23 -3.21 -510.959426 3 1 +0.2135 iter: 69 00:50:04 -5.31 -3.48 -510.964692 2 1 +0.1694 iter: 70 00:51:04 -5.46 -3.50 -510.958996 2 1 +0.1755 iter: 71 00:52:04 -5.58 -3.47 -510.968541 2 1 +0.1377 iter: 72 00:53:04 -4.97 -3.40 -510.985107 3 1 +0.0427 iter: 73 00:54:04 -5.19 -3.31 -510.977825 3 1 +0.0291 iter: 74 00:55:03 -5.35 -3.40 -510.984071 2 1 -0.0084 iter: 75 00:56:03 -5.44 -3.30 -510.986628 2 1 -0.0314 iter: 76 00:57:03 -5.53 -3.41 -510.989920 2 1 -0.0520 iter: 77 00:58:03 -5.56 -3.68 -510.995965 2 1 -0.0868 iter: 78 00:59:02 -5.12 -3.72 -511.011510 3 1 -0.1520 iter: 79 01:00:02 -4.50 -3.48 -511.029716 3 1 -0.3214 iter: 80 01:01:01 -4.44 -3.54 -511.042940 3 1 -0.4408 iter: 81 01:02:01 -4.47 -3.31 -511.050829 2 1 -0.5495 iter: 82 01:03:02 -4.94 -3.47 -511.048227 2 1 -0.5528 iter: 83 01:04:00 -5.37 -3.49 -511.047621 2 1 -0.5541 iter: 84 01:05:00 -5.50 -3.60 -511.051796 2 1 -0.5902 iter: 85 01:06:01 -4.95 -3.60 -511.059857 2 1 -0.6755 iter: 86 01:07:00 -4.99 -3.79 -511.061943 2 1 -0.7221 iter: 87 01:07:59 -5.11 -3.74 -511.064593 2 1 -0.7705 iter: 88 01:08:59 -5.23 -3.73 -511.066784 3 1 -0.8014 iter: 89 01:09:58 -5.50 -3.85 -511.067526 2 1 -0.8237 iter: 90 01:10:58 -5.45 -3.84 -511.069746 2 1 -0.8610 iter: 91 01:11:58 -5.32 -3.96 -511.069671 2 1 -0.8370 iter: 92 01:12:58 -5.61 -4.11 -511.071410 2 1 -0.8652 iter: 93 01:13:57 -5.42 -3.75 -511.074369 2 1 -0.8833 iter: 94 01:14:57 -5.55 -3.93 -511.073214 2 1 -0.8732 iter: 95 01:15:56 -5.83 -4.33 -511.074344 2 1 -0.8812 iter: 96 01:16:56 -6.10 -4.13 -511.074480 2 1 -0.8843 iter: 97 01:17:55 -6.25 -4.20 -511.075235 2 1 -0.8921 iter: 98 01:18:55 -6.12 -4.38 -511.076194 2 1 -0.9036 iter: 99 01:19:55 -6.02 -4.48 -511.077345 2 1 -0.9187 iter: 100 01:20:55 -6.22 -4.42 -511.077523 2 1 -0.9238 iter: 101 01:21:55 -6.50 -4.42 -511.077761 2 1 -0.9238 iter: 102 01:22:54 -6.32 -4.25 -511.078731 2 1 -0.9363 iter: 103 01:23:54 -6.31 -4.42 -511.079000 2 1 -0.9403 iter: 104 01:24:53 -6.57 -4.44 -511.079106 2 1 -0.9431 iter: 105 01:25:54 -6.67 -4.42 -511.078619 2 1 -0.9415 iter: 106 01:26:53 -7.02 -4.34 -511.078549 2 1 -0.9388 iter: 107 01:27:53 -7.55 -4.35 -511.078551 2 1 -0.9386 Converged after 107 iterations. Dipole moment: (-57.138633, -49.407917, -0.216176) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.902582) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003953) 1 O ( 0.000000, 0.000000, -0.000218) 2 O ( 0.000000, 0.000000, 0.000378) 3 O ( 0.000000, 0.000000, 0.000380) 4 O ( 0.000000, 0.000000, 0.009315) 5 O ( 0.000000, 0.000000, -0.003239) 6 O ( 0.000000, 0.000000, -0.000662) 7 O ( 0.000000, 0.000000, -0.000671) 8 O ( 0.000000, 0.000000, 0.012878) 9 O ( 0.000000, 0.000000, 0.009679) 10 O ( 0.000000, 0.000000, 0.002709) 11 O ( 0.000000, 0.000000, 0.002649) 12 O ( 0.000000, 0.000000, -0.141256) 13 O ( 0.000000, 0.000000, 0.008911) 14 O ( 0.000000, 0.000000, 0.003342) 15 O ( 0.000000, 0.000000, -0.000994) 16 O ( 0.000000, 0.000000, 0.000864) 17 O ( 0.000000, 0.000000, 0.000865) 18 O ( 0.000000, 0.000000, 0.009205) 19 O ( 0.000000, 0.000000, -0.004493) 20 O ( 0.000000, 0.000000, -0.000572) 21 O ( 0.000000, 0.000000, -0.000577) 22 O ( 0.000000, 0.000000, 0.019095) 23 O ( 0.000000, 0.000000, 0.117275) 24 O ( 0.000000, 0.000000, 0.000771) 25 O ( 0.000000, 0.000000, 0.000790) 26 O ( 0.000000, 0.000000, -0.114767) 27 O ( 0.000000, 0.000000, -0.106480) 28 O ( 0.000000, 0.000000, -0.104910) 29 O ( 0.000000, 0.000000, 0.002394) 30 O ( 0.000000, 0.000000, 0.002286) 31 O ( 0.000000, 0.000000, 0.000711) 32 O ( 0.000000, 0.000000, 0.000712) 33 O ( 0.000000, 0.000000, 0.006439) 34 O ( 0.000000, 0.000000, 0.001816) 35 O ( 0.000000, 0.000000, 0.000188) 36 O ( 0.000000, 0.000000, 0.000173) 37 O ( 0.000000, 0.000000, 0.019076) 38 O ( 0.000000, 0.000000, 0.018845) 39 O ( 0.000000, 0.000000, 0.001366) 40 O ( 0.000000, 0.000000, 0.001396) 41 O ( 0.000000, 0.000000, 0.041345) 42 O ( 0.000000, 0.000000, -0.054908) 43 O ( 0.000000, 0.000000, -0.053957) 44 O ( 0.000000, 0.000000, 0.005387) 45 O ( 0.000000, 0.000000, 0.009048) 46 O ( 0.000000, 0.000000, -0.016082) 47 Ru ( 0.000000, 0.000000, 0.002697) 48 Ru ( 0.000000, 0.000000, 0.115203) 49 Ru ( 0.000000, 0.000000, -0.026356) 50 Ru ( 0.000000, 0.000000, -0.002480) 51 Ru ( 0.000000, 0.000000, 0.031994) 52 Ru ( 0.000000, 0.000000, 0.108276) 53 Ru ( 0.000000, 0.000000, 0.040686) 54 Ru ( 0.000000, 0.000000, -0.701301) 55 Ru ( 0.000000, 0.000000, 0.005742) 56 Ru ( 0.000000, 0.000000, -0.031052) 57 Ru ( 0.000000, 0.000000, -0.016515) 58 Ru ( 0.000000, 0.000000, -0.005739) 59 Ru ( 0.000000, 0.000000, 0.021507) 60 Ru ( 0.000000, 0.000000, 0.286287) 61 Ru ( 0.000000, 0.000000, 0.027445) 62 Ru ( 0.000000, 0.000000, -0.069828) 63 Ru ( 0.000000, 0.000000, -0.027117) 64 Ru ( 0.000000, 0.000000, 0.001192) 65 Ru ( 0.000000, 0.000000, -0.081911) 66 Ru ( 0.000000, 0.000000, 0.199841) 67 Ru ( 0.000000, 0.000000, -1.936050) 68 O ( 0.000000, 0.000000, -0.012256) 69 O ( 0.000000, 0.000000, 0.009147) 70 Ni ( 0.000000, 0.000000, 0.432057) 71 Ni ( 0.000000, 0.000000, 0.327794) 72 Ni ( 0.000000, 0.000000, 1.044160) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +373.815770 Potential: -526.947054 External: +0.000000 XC: -380.929084 Entropy (-ST): -1.779947 Local: +23.871789 -------------------------- Free energy: -511.968525 Extrapolated: -511.078551 Dipole-layer corrected work functions: 5.681778, 6.337638 eV Spin contamination: 3.366883 electrons Fermi level: -6.00971 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06217 0.20941 -6.10921 0.24336 0 338 -6.04217 0.19348 -6.07645 0.22031 0 339 -5.99506 0.15448 -6.02797 0.18184 0 340 -5.92827 0.10232 -5.96314 0.12855 1 337 -6.06195 0.20924 -6.10805 0.24260 1 338 -6.02172 0.17666 -6.08113 0.22378 1 339 -5.98088 0.14281 -6.00803 0.16527 1 340 -5.91440 0.09276 -5.97611 0.13893 No gap Forces in eV/Ang: 0 O -0.00009 0.02143 -0.36727 1 O 0.00009 0.00471 0.43934 2 O -0.46203 -0.00286 -0.66420 3 O 0.46205 -0.00284 -0.66406 4 O -0.00150 -0.06968 -0.09474 5 O -0.00107 0.06738 0.42014 6 O -0.01065 -0.00541 -0.05087 7 O 0.01033 -0.00582 -0.05234 8 O -0.00035 -0.06380 0.01733 9 O -0.00073 -0.04732 -0.25872 10 O -0.05655 -0.01862 -0.03119 11 O 0.05676 -0.01989 -0.03049 12 O -0.01376 0.10873 -0.05310 13 O 0.01585 -0.14280 0.53886 14 O -0.00015 -0.01074 -0.37289 15 O 0.00041 -0.00207 0.46980 16 O -0.45619 0.00126 -0.66311 17 O 0.45622 0.00126 -0.66307 18 O -0.00037 0.16959 0.01684 19 O -0.00123 -0.10087 0.38453 20 O -0.04562 0.00101 -0.02663 21 O 0.04525 0.00106 -0.02813 22 O 0.00344 -0.04547 -0.00536 23 O 0.00148 0.01907 -1.24098 24 O -0.07610 0.01375 -0.04941 25 O 0.07353 0.01413 -0.04894 26 O -0.01478 0.14073 0.07160 27 O -0.04813 0.22267 1.19345 28 O 0.04582 0.23893 1.20736 29 O 0.00006 -0.01031 -0.34494 30 O 0.00040 0.00273 0.51611 31 O -0.45677 0.00177 -0.66359 32 O 0.45676 0.00172 -0.66354 33 O -0.00335 -0.04756 -0.11879 34 O -0.00229 0.02336 0.48961 35 O -0.02930 0.00148 -0.03401 36 O 0.02917 0.00184 -0.03487 37 O 0.00483 -0.03720 0.05876 38 O 0.00060 0.07443 -0.64326 39 O -0.00855 0.00270 -0.01093 40 O 0.00571 0.00296 -0.00951 41 O 0.00710 0.01287 0.17656 42 O 0.26322 0.05422 0.59043 43 O -0.26346 0.03963 0.60180 44 O 0.00006 0.00700 1.42924 45 O 0.00000 -0.01035 1.43028 46 O 0.00012 0.00448 1.42079 47 Ru 0.00002 0.00280 1.65661 48 Ru -0.00023 0.00474 -2.39405 49 Ru -0.00040 -0.00509 0.27145 50 Ru 0.00063 0.00738 -0.32172 51 Ru -0.00081 0.02447 0.04670 52 Ru -0.00105 0.27677 0.78139 53 Ru 0.00839 1.09326 -0.12399 54 Ru -0.00395 -0.13644 0.09678 55 Ru 0.00001 -0.00092 1.66251 56 Ru -0.00034 0.00796 -2.38134 57 Ru -0.00125 -0.00416 0.27277 58 Ru 0.00055 0.02171 -0.36646 59 Ru -0.00065 0.00900 0.14378 60 Ru 0.00122 -0.47251 0.97355 61 Ru 0.00001 -0.00206 1.64522 62 Ru -0.00021 -0.01405 -2.38450 63 Ru -0.00106 -0.01176 0.31042 64 Ru 0.00015 -0.02678 -0.35123 65 Ru -0.00136 -0.06603 -0.00384 66 Ru 0.00059 0.17903 0.55650 67 Ru 0.01083 -1.31095 -2.56680 68 O -0.00453 -0.14938 0.21219 69 O -0.00682 -0.13030 0.55883 70 Ni 0.00044 0.22372 -0.10740 71 Ni 0.00390 0.00858 0.04222 72 Ni 0.00801 -0.08348 -2.19442 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197323 0.001917 20.162952 ( 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 -0.001727 0.013791 23.358334 ( 0.0000, 0.0000, 0.0000) 9 O 3.196374 0.004687 22.718521 ( 0.0000, 0.0000, 0.0000) 10 O 1.242927 1.550657 21.416443 ( 0.0000, 0.0000, 0.0000) 11 O 5.151056 1.550873 21.416356 ( 0.0000, 0.0000, 0.0000) 12 O -0.006851 0.073694 25.809925 ( 0.0000, 0.0000, 0.0000) 13 O 4.406741 1.551534 24.667708 ( 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 3.196872 3.104937 20.166246 ( 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 -0.001698 3.086543 23.355818 ( 0.0000, 0.0000, 0.0000) 23 O 3.194628 3.099992 22.700183 ( 0.0000, 0.0000, 0.0000) 24 O 1.244725 4.650877 21.408547 ( 0.0000, 0.0000, 0.0000) 25 O 5.147900 4.650112 21.407842 ( 0.0000, 0.0000, 0.0000) 26 O -0.007490 3.036835 25.810121 ( 0.0000, 0.0000, 0.0000) 27 O 4.408649 4.698588 24.587645 ( 0.0000, 0.0000, 0.0000) 28 O 1.977695 4.697669 24.585346 ( 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 3.196908 6.215968 20.176906 ( 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 -0.003650 6.214410 23.300694 ( 0.0000, 0.0000, 0.0000) 38 O 3.195849 6.217420 22.624355 ( 0.0000, 0.0000, 0.0000) 39 O 1.245790 7.781630 21.410505 ( 0.0000, 0.0000, 0.0000) 40 O 5.147285 7.782228 21.409699 ( 0.0000, 0.0000, 0.0000) 41 O -0.003707 6.214554 25.711568 ( 0.0000, 0.0000, 0.0000) 42 O 4.413206 7.733351 24.585854 ( 0.0000, 0.0000, 0.0000) 43 O 1.975109 7.735880 24.583231 ( 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 -0.000857 -0.003884 21.440287 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196973 1.555391 21.469618 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194299 -0.025806 24.852671 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003587 1.550701 24.742252 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000929 3.109205 21.440450 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196260 4.648903 21.459527 ( 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 -0.001283 6.214886 21.447051 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196652 7.780022 21.454929 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193419 6.195253 24.897820 ( 0.0000, 0.0000, 0.0000) 68 O 3.199101 -0.045556 26.548176 ( 0.0000, 0.0000, 0.0000) 69 O 1.982242 1.550259 24.670509 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003650 7.734321 24.573817 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003793 4.697388 24.574243 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193460 3.142125 24.822073 ( 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 01:30:12 -1.78 +inf -512.035811 4 1 -0.3738 iter: 2 01:31:12 -1.61 -2.21 -572.870049 36 1 +0.0909 iter: 3 01:32:12 -1.77 -1.29 -512.196351 33 1 -0.3542 iter: 4 01:33:12 -2.47 -2.08 -511.502862 4 1 -0.6216 iter: 5 01:34:12 -3.14 -2.52 -511.387070 3 1 -0.9150 iter: 6 01:35:13 -3.44 -2.86 -511.385034 3 1 -0.9690 iter: 7 01:36:12 -3.71 -3.00 -511.382307 3 1 -1.0048 iter: 8 01:37:12 -4.22 -3.08 -511.380236 3 1 -1.0163 iter: 9 01:38:12 -4.51 -3.24 -511.380250 2 1 -1.0179 iter: 10 01:39:12 -4.71 -3.35 -511.378799 3 1 -1.0324 iter: 11 01:40:12 -4.71 -3.30 -511.406665 3 1 -1.0172 iter: 12 01:41:11 -4.80 -2.90 -511.380561 3 1 -1.0314 iter: 13 01:42:12 -4.91 -3.52 -511.379793 3 1 -1.0491 iter: 14 01:43:12 -4.87 -3.54 -511.386521 3 1 -1.0552 iter: 15 01:44:12 -5.02 -3.34 -511.383321 3 1 -1.0703 iter: 16 01:45:12 -5.44 -3.78 -511.384950 2 1 -1.0775 iter: 17 01:46:11 -5.66 -3.60 -511.383966 3 1 -1.0877 iter: 18 01:47:12 -5.98 -3.98 -511.385468 2 1 -1.0942 iter: 19 01:48:11 -5.83 -3.80 -511.385541 3 1 -1.1045 iter: 20 01:49:12 -5.92 -4.16 -511.386217 2 1 -1.1147 iter: 21 01:50:11 -6.09 -4.07 -511.387467 2 1 -1.1225 iter: 22 01:51:12 -6.16 -4.32 -511.388457 2 1 -1.1336 iter: 23 01:52:12 -6.16 -4.49 -511.388959 2 1 -1.1425 iter: 24 01:53:12 -6.40 -4.25 -511.389336 2 1 -1.1474 iter: 25 01:54:12 -6.66 -4.31 -511.389278 2 1 -1.1472 iter: 26 01:55:11 -7.20 -4.39 -511.389380 2 1 -1.1478 iter: 27 01:56:12 -7.54 -4.41 -511.389445 2 1 -1.1489 Converged after 27 iterations. Dipole moment: (-57.128136, -50.055762, -0.229224) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.119930) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004756) 1 O ( 0.000000, 0.000000, -0.000821) 2 O ( 0.000000, 0.000000, 0.000518) 3 O ( 0.000000, 0.000000, 0.000520) 4 O ( 0.000000, 0.000000, 0.009063) 5 O ( 0.000000, 0.000000, -0.004239) 6 O ( 0.000000, 0.000000, -0.000780) 7 O ( 0.000000, 0.000000, -0.000792) 8 O ( 0.000000, 0.000000, 0.018232) 9 O ( 0.000000, 0.000000, 0.013844) 10 O ( 0.000000, 0.000000, 0.003106) 11 O ( 0.000000, 0.000000, 0.003043) 12 O ( 0.000000, 0.000000, -0.162080) 13 O ( 0.000000, 0.000000, 0.011173) 14 O ( 0.000000, 0.000000, 0.004042) 15 O ( 0.000000, 0.000000, -0.001694) 16 O ( 0.000000, 0.000000, 0.001884) 17 O ( 0.000000, 0.000000, 0.001885) 18 O ( 0.000000, 0.000000, 0.009761) 19 O ( 0.000000, 0.000000, -0.005745) 20 O ( 0.000000, 0.000000, -0.000636) 21 O ( 0.000000, 0.000000, -0.000643) 22 O ( 0.000000, 0.000000, 0.024854) 23 O ( 0.000000, 0.000000, 0.114639) 24 O ( 0.000000, 0.000000, 0.001285) 25 O ( 0.000000, 0.000000, 0.001308) 26 O ( 0.000000, 0.000000, -0.140132) 27 O ( 0.000000, 0.000000, -0.120363) 28 O ( 0.000000, 0.000000, -0.118861) 29 O ( 0.000000, 0.000000, 0.003277) 30 O ( 0.000000, 0.000000, 0.001981) 31 O ( 0.000000, 0.000000, 0.001915) 32 O ( 0.000000, 0.000000, 0.001916) 33 O ( 0.000000, 0.000000, 0.004297) 34 O ( 0.000000, 0.000000, 0.001685) 35 O ( 0.000000, 0.000000, 0.000262) 36 O ( 0.000000, 0.000000, 0.000247) 37 O ( 0.000000, 0.000000, 0.019287) 38 O ( 0.000000, 0.000000, 0.029019) 39 O ( 0.000000, 0.000000, 0.001768) 40 O ( 0.000000, 0.000000, 0.001799) 41 O ( 0.000000, 0.000000, 0.033800) 42 O ( 0.000000, 0.000000, -0.054080) 43 O ( 0.000000, 0.000000, -0.053144) 44 O ( 0.000000, 0.000000, 0.006334) 45 O ( 0.000000, 0.000000, 0.015898) 46 O ( 0.000000, 0.000000, -0.034538) 47 Ru ( 0.000000, 0.000000, 0.007802) 48 Ru ( 0.000000, 0.000000, 0.230194) 49 Ru ( 0.000000, 0.000000, -0.030621) 50 Ru ( 0.000000, 0.000000, -0.012562) 51 Ru ( 0.000000, 0.000000, 0.069608) 52 Ru ( 0.000000, 0.000000, 0.101450) 53 Ru ( 0.000000, 0.000000, -0.001450) 54 Ru ( 0.000000, 0.000000, -0.801176) 55 Ru ( 0.000000, 0.000000, 0.003929) 56 Ru ( 0.000000, 0.000000, -0.081742) 57 Ru ( 0.000000, 0.000000, -0.022591) 58 Ru ( 0.000000, 0.000000, -0.008504) 59 Ru ( 0.000000, 0.000000, 0.053144) 60 Ru ( 0.000000, 0.000000, 0.295221) 61 Ru ( 0.000000, 0.000000, 0.062932) 62 Ru ( 0.000000, 0.000000, -0.172816) 63 Ru ( 0.000000, 0.000000, -0.028361) 64 Ru ( 0.000000, 0.000000, -0.003191) 65 Ru ( 0.000000, 0.000000, -0.075322) 66 Ru ( 0.000000, 0.000000, 0.219892) 67 Ru ( 0.000000, 0.000000, -1.904116) 68 O ( 0.000000, 0.000000, -0.044497) 69 O ( 0.000000, 0.000000, 0.011482) 70 Ni ( 0.000000, 0.000000, 0.403949) 71 Ni ( 0.000000, 0.000000, 0.310922) 72 Ni ( 0.000000, 0.000000, 1.033913) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +376.143576 Potential: -528.867881 External: +0.000000 XC: -381.630792 Entropy (-ST): -1.749145 Local: +23.840225 -------------------------- Free energy: -512.264017 Extrapolated: -511.389445 Dipole-layer corrected work functions: 5.680916, 6.376361 eV Spin contamination: 3.582247 electrons Fermi level: -6.02864 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08567 0.21295 -6.13942 0.25057 0 338 -6.04838 0.18307 -6.10054 0.22413 0 339 -6.00667 0.14844 -6.05266 0.18659 0 340 -5.94633 0.10170 -5.97953 0.12654 1 337 -6.07376 0.20364 -6.13849 0.24999 1 338 -6.04315 0.17873 -6.10844 0.22985 1 339 -5.99553 0.13933 -6.02581 0.16431 1 340 -5.91726 0.08239 -5.98753 0.13289 No gap Forces in eV/Ang: 0 O -0.00010 0.02100 -0.37092 1 O 0.00012 0.00751 0.45761 2 O -0.47116 -0.00319 -0.66570 3 O 0.47118 -0.00317 -0.66557 4 O -0.00102 -0.04935 0.03593 5 O -0.00110 0.06509 0.42618 6 O -0.01085 -0.00492 -0.05468 7 O 0.01053 -0.00531 -0.05617 8 O -0.00009 -0.04958 0.00442 9 O -0.00048 -0.02209 -0.09285 10 O -0.02981 -0.01082 0.00349 11 O 0.02980 -0.01199 0.00472 12 O -0.01431 0.05650 0.01763 13 O 0.00025 -0.04785 0.42340 14 O -0.00016 -0.01089 -0.37499 15 O 0.00042 -0.00327 0.48209 16 O -0.45155 0.00170 -0.66341 17 O 0.45158 0.00170 -0.66336 18 O -0.00050 0.14249 0.09903 19 O -0.00130 -0.10055 0.39746 20 O -0.04491 0.00354 -0.03770 21 O 0.04452 0.00355 -0.03926 22 O 0.00302 -0.02815 0.00566 23 O 0.00786 -0.00290 -0.80705 24 O -0.05311 0.00648 -0.00119 25 O 0.05018 0.00590 0.00011 26 O -0.01330 0.09085 0.06764 27 O 0.09679 0.02301 0.98520 28 O -0.09165 0.03895 0.98810 29 O 0.00005 -0.01018 -0.34620 30 O 0.00044 0.00122 0.51189 31 O -0.45921 0.00142 -0.66499 32 O 0.45921 0.00137 -0.66494 33 O -0.00407 -0.07470 -0.02748 34 O -0.00240 0.02234 0.48670 35 O -0.02922 -0.00034 -0.04373 36 O 0.02907 0.00004 -0.04469 37 O 0.00314 -0.02971 0.06905 38 O 0.00336 -0.00748 -0.25451 39 O -0.01135 -0.00198 0.01469 40 O 0.00892 -0.00172 0.01607 41 O 0.00750 0.03589 0.12233 42 O 0.14454 0.04338 0.54561 43 O -0.14972 0.03542 0.55835 44 O 0.00006 0.01294 1.41274 45 O 0.00001 -0.02539 1.42242 46 O 0.00013 0.01316 1.41432 47 Ru 0.00001 0.00229 1.65786 48 Ru -0.00023 -0.00083 -2.42210 49 Ru -0.00050 -0.01321 0.30470 50 Ru 0.00065 0.00949 -0.31709 51 Ru -0.00065 -0.00058 -0.01585 52 Ru -0.00081 0.05331 0.30726 53 Ru 0.00633 0.69625 0.17146 54 Ru -0.00104 -0.01451 0.11516 55 Ru 0.00001 -0.00052 1.66185 56 Ru -0.00036 0.00619 -2.38226 57 Ru -0.00132 0.00978 0.30267 58 Ru 0.00062 0.02081 -0.36020 59 Ru -0.00059 -0.00191 0.03998 60 Ru 0.00024 -0.21522 0.34713 61 Ru 0.00001 -0.00163 1.64383 62 Ru -0.00022 -0.00700 -2.40271 63 Ru -0.00124 -0.01144 0.36792 64 Ru 0.00022 -0.02723 -0.34730 65 Ru -0.00112 -0.02094 -0.05234 66 Ru -0.00011 0.19807 0.20936 67 Ru 0.00370 -0.59972 -2.46880 68 O -0.00452 -0.15708 -0.00048 69 O 0.01649 -0.03771 0.42061 70 Ni 0.00160 0.13613 -0.03943 71 Ni 0.00338 0.03801 0.07460 72 Ni 0.00688 -0.13252 -1.96711 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197306 0.001100 20.163161 ( 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 -0.001729 0.012987 23.358436 ( 0.0000, 0.0000, 0.0000) 9 O 3.196366 0.004279 22.716647 ( 0.0000, 0.0000, 0.0000) 10 O 1.242395 1.550469 21.416405 ( 0.0000, 0.0000, 0.0000) 11 O 5.151588 1.550667 21.416336 ( 0.0000, 0.0000, 0.0000) 12 O -0.007070 0.074705 25.810010 ( 0.0000, 0.0000, 0.0000) 13 O 4.406786 1.550543 24.674557 ( 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 3.196865 3.107211 20.167559 ( 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 -0.001650 3.086062 23.355876 ( 0.0000, 0.0000, 0.0000) 23 O 3.194732 3.100005 22.686561 ( 0.0000, 0.0000, 0.0000) 24 O 1.243843 4.650996 21.408401 ( 0.0000, 0.0000, 0.0000) 25 O 5.148737 4.650225 21.407714 ( 0.0000, 0.0000, 0.0000) 26 O -0.007699 3.038371 25.811176 ( 0.0000, 0.0000, 0.0000) 27 O 4.409761 4.699472 24.603422 ( 0.0000, 0.0000, 0.0000) 28 O 1.976643 4.698800 24.601197 ( 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 3.196847 6.214886 20.176239 ( 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 -0.003597 6.213931 23.301734 ( 0.0000, 0.0000, 0.0000) 38 O 3.195894 6.217521 22.619392 ( 0.0000, 0.0000, 0.0000) 39 O 1.245622 7.781612 21.410664 ( 0.0000, 0.0000, 0.0000) 40 O 5.147415 7.782214 21.409880 ( 0.0000, 0.0000, 0.0000) 41 O -0.003592 6.215048 25.713602 ( 0.0000, 0.0000, 0.0000) 42 O 4.415754 7.734050 24.594405 ( 0.0000, 0.0000, 0.0000) 43 O 1.972494 7.736438 24.591976 ( 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 -0.000867 -0.003827 21.440208 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196960 1.556807 21.475623 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194403 -0.013994 24.854538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003610 1.550154 24.743983 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000939 3.109204 21.441343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196266 4.644895 21.466550 ( 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 -0.001301 6.214443 21.446371 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196652 7.783033 21.459084 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193495 6.184101 24.859406 ( 0.0000, 0.0000, 0.0000) 68 O 3.199031 -0.047963 26.548732 ( 0.0000, 0.0000, 0.0000) 69 O 1.982435 1.549431 24.677376 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003628 7.736657 24.573028 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003740 4.697898 24.575310 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193569 3.140207 24.791071 ( 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 01:58:31 -1.86 +inf -513.901694 3 1 -0.1238 iter: 2 01:59:31 -1.13 -1.95 -689.781649 38 1 -0.1300 iter: 3 02:00:31 -1.44 -1.10 -513.142355 38 1 -0.0422 iter: 4 02:01:32 -1.82 -1.99 -512.554077 4 1 +0.0613 iter: 5 02:02:31 -2.75 -2.14 -511.672813 4 1 -0.7435 iter: 6 02:03:32 -3.17 -2.67 -511.670470 3 1 -1.0159 iter: 7 02:04:31 -3.21 -2.71 -511.704412 3 1 -1.1524 iter: 8 02:05:31 -3.54 -2.55 -511.632215 3 1 -1.1737 iter: 9 02:06:31 -3.94 -2.95 -511.642193 3 1 -1.1868 iter: 10 02:07:32 -4.51 -2.95 -511.622801 3 1 -1.2015 iter: 11 02:08:32 -4.92 -3.36 -511.621884 3 1 -1.2150 iter: 12 02:09:32 -4.99 -3.38 -511.626277 3 1 -1.2244 iter: 13 02:10:33 -4.82 -3.12 -511.624343 3 1 -1.2451 iter: 14 02:11:32 -4.82 -3.57 -511.626425 2 1 -1.2594 iter: 15 02:12:33 -5.27 -3.40 -511.625996 3 1 -1.2709 iter: 16 02:13:37 -5.45 -3.45 -511.627253 3 1 -1.2796 iter: 17 02:14:37 -5.64 -3.67 -511.629096 2 1 -1.2839 iter: 18 02:15:36 -5.94 -3.63 -511.627752 2 1 -1.2889 iter: 19 02:16:36 -6.02 -3.93 -511.628613 2 1 -1.2991 iter: 20 02:17:36 -6.15 -4.06 -511.629304 2 1 -1.3064 iter: 21 02:18:35 -6.27 -4.02 -511.629716 2 1 -1.3153 iter: 22 02:19:35 -6.51 -4.03 -511.630150 2 1 -1.3215 iter: 23 02:20:34 -6.22 -4.20 -511.631637 2 1 -1.3355 iter: 24 02:21:35 -5.99 -4.10 -511.632606 2 1 -1.3548 iter: 25 02:22:35 -5.89 -4.12 -511.633962 2 1 -1.3736 iter: 26 02:23:34 -6.13 -3.92 -511.633935 2 1 -1.3763 iter: 27 02:24:34 -6.46 -4.06 -511.634105 2 1 -1.3759 iter: 28 02:25:34 -6.55 -4.17 -511.633907 2 1 -1.3723 iter: 29 02:26:34 -6.69 -4.20 -511.633946 2 1 -1.3710 iter: 30 02:27:34 -6.63 -4.17 -511.635050 2 1 -1.3779 iter: 31 02:28:33 -6.50 -4.02 -511.634919 2 1 -1.3867 iter: 32 02:29:33 -6.34 -4.44 -511.636004 2 1 -1.4009 iter: 33 02:30:32 -6.31 -4.16 -511.636743 2 1 -1.4101 iter: 34 02:31:33 -6.62 -4.31 -511.636637 2 1 -1.4120 iter: 35 02:32:33 -6.73 -4.23 -511.637278 2 1 -1.4180 iter: 36 02:33:32 -7.01 -4.13 -511.637057 2 1 -1.4180 iter: 37 02:34:33 -6.83 -4.13 -511.637948 2 1 -1.4269 iter: 38 02:35:32 -6.35 -4.15 -511.639345 2 1 -1.4424 iter: 39 02:36:33 -6.40 -4.18 -511.639689 2 1 -1.4434 iter: 40 02:37:32 -5.94 -4.12 -511.641310 2 1 -1.4685 iter: 41 02:38:32 -6.06 -4.13 -511.641936 2 1 -1.4763 iter: 42 02:39:32 -6.11 -4.10 -511.642927 2 1 -1.4865 iter: 43 02:40:32 -6.46 -4.01 -511.643156 2 1 -1.4883 iter: 44 02:41:33 -6.88 -4.25 -511.643028 2 1 -1.4874 iter: 45 02:42:33 -6.89 -4.23 -511.643568 2 1 -1.4900 iter: 46 02:43:33 -6.70 -4.09 -511.643325 2 1 -1.4957 iter: 47 02:44:33 -5.97 -4.17 -511.645613 2 1 -1.5198 iter: 48 02:45:33 -6.00 -4.31 -511.646787 2 1 -1.5366 iter: 49 02:46:32 -5.44 -4.25 -511.642297 2 1 -1.5026 iter: 50 02:47:33 -5.75 -3.85 -511.641818 2 1 -1.4897 iter: 51 02:48:33 -5.89 -3.87 -511.641092 2 1 -1.4743 iter: 52 02:49:33 -6.25 -4.10 -511.640849 2 1 -1.4687 iter: 53 02:50:33 -5.85 -4.13 -511.642985 2 1 -1.4907 iter: 54 02:51:33 -6.26 -4.22 -511.642292 2 1 -1.4870 iter: 55 02:52:33 -7.00 -3.97 -511.642277 2 1 -1.4869 iter: 56 02:53:32 -6.88 -3.94 -511.642534 2 1 -1.4851 iter: 57 02:54:33 -5.69 -4.08 -511.645242 2 1 -1.5187 iter: 58 02:55:33 -5.88 -4.01 -511.646750 2 1 -1.5356 iter: 59 02:56:33 -5.42 -4.36 -511.649945 2 1 -1.5773 iter: 60 02:57:33 -5.24 -4.61 -511.652662 2 1 -1.6148 iter: 61 02:58:33 -5.52 -4.62 -511.653139 2 1 -1.6232 iter: 62 02:59:33 -5.90 -4.38 -511.652867 2 1 -1.6235 iter: 63 03:00:32 -6.44 -4.26 -511.652707 2 1 -1.6234 iter: 64 03:01:33 -6.89 -4.23 -511.653180 2 1 -1.6293 iter: 65 03:02:33 -6.70 -4.26 -511.653663 2 1 -1.6364 iter: 66 03:03:33 -5.34 -4.24 -511.656776 2 1 -1.6818 iter: 67 03:04:33 -5.62 -3.91 -511.657602 2 1 -1.6899 iter: 68 03:05:32 -5.59 -4.21 -511.658982 2 1 -1.7085 iter: 69 03:06:33 -4.97 -4.32 -511.652464 2 1 -1.6500 iter: 70 03:07:32 -5.47 -4.09 -511.654432 2 1 -1.6489 iter: 71 03:08:33 -5.82 -4.37 -511.655315 2 1 -1.6610 iter: 72 03:09:33 -6.54 -4.63 -511.655302 2 1 -1.6615 iter: 73 03:10:33 -7.10 -4.47 -511.655424 2 1 -1.6637 iter: 74 03:11:33 -6.67 -4.48 -511.656069 2 1 -1.6722 iter: 75 03:12:32 -5.99 -4.59 -511.657336 2 1 -1.6886 iter: 76 03:13:33 -6.20 -4.65 -511.657415 2 1 -1.6921 iter: 77 03:14:32 -6.23 -4.63 -511.657924 2 1 -1.7006 iter: 78 03:15:33 -6.51 -4.66 -511.657791 2 1 -1.6997 iter: 79 03:16:33 -6.99 -4.67 -511.657811 2 1 -1.7016 iter: 80 03:17:32 -6.20 -4.66 -511.658621 2 1 -1.7139 iter: 81 03:18:33 -6.52 -4.89 -511.658582 2 1 -1.7148 iter: 82 03:19:33 -6.46 -4.71 -511.659088 2 1 -1.7212 iter: 83 03:20:33 -6.53 -4.77 -511.659214 2 1 -1.7248 iter: 84 03:21:32 -6.36 -4.77 -511.658552 2 1 -1.7176 iter: 85 03:22:33 -7.01 -4.56 -511.658612 2 1 -1.7172 iter: 86 03:23:32 -6.89 -4.64 -511.658975 2 1 -1.7223 iter: 87 03:24:33 -6.38 -4.69 -511.659568 2 1 -1.7312 iter: 88 03:25:33 -6.34 -4.90 -511.659911 2 1 -1.7367 iter: 89 03:26:33 -6.50 -4.79 -511.660171 2 1 -1.7420 iter: 90 03:27:33 -6.78 -4.78 -511.659910 2 1 -1.7390 iter: 91 03:28:34 -6.93 -4.69 -511.659706 2 1 -1.7364 iter: 92 03:29:34 -7.41 -4.63 -511.659847 1 1 -1.7382 Converged after 92 iterations. Dipole moment: (-57.119384, -50.449767, -0.242084) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.731146) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005075) 1 O ( 0.000000, 0.000000, -0.006336) 2 O ( 0.000000, 0.000000, -0.000974) 3 O ( 0.000000, 0.000000, -0.000973) 4 O ( 0.000000, 0.000000, 0.008647) 5 O ( 0.000000, 0.000000, -0.004999) 6 O ( 0.000000, 0.000000, -0.001352) 7 O ( 0.000000, 0.000000, -0.001364) 8 O ( 0.000000, 0.000000, 0.021812) 9 O ( 0.000000, 0.000000, 0.016587) 10 O ( 0.000000, 0.000000, 0.003484) 11 O ( 0.000000, 0.000000, 0.003423) 12 O ( 0.000000, 0.000000, -0.176647) 13 O ( 0.000000, 0.000000, 0.015713) 14 O ( 0.000000, 0.000000, 0.003136) 15 O ( 0.000000, 0.000000, -0.006310) 16 O ( 0.000000, 0.000000, 0.006439) 17 O ( 0.000000, 0.000000, 0.006438) 18 O ( 0.000000, 0.000000, 0.008801) 19 O ( 0.000000, 0.000000, -0.006963) 20 O ( 0.000000, 0.000000, -0.000117) 21 O ( 0.000000, 0.000000, -0.000123) 22 O ( 0.000000, 0.000000, 0.028390) 23 O ( 0.000000, 0.000000, 0.108439) 24 O ( 0.000000, 0.000000, 0.001621) 25 O ( 0.000000, 0.000000, 0.001647) 26 O ( 0.000000, 0.000000, -0.156854) 27 O ( 0.000000, 0.000000, -0.134085) 28 O ( 0.000000, 0.000000, -0.132693) 29 O ( 0.000000, 0.000000, 0.005789) 30 O ( 0.000000, 0.000000, -0.007066) 31 O ( 0.000000, 0.000000, 0.007518) 32 O ( 0.000000, 0.000000, 0.007518) 33 O ( 0.000000, 0.000000, 0.002928) 34 O ( 0.000000, 0.000000, 0.001302) 35 O ( 0.000000, 0.000000, 0.000813) 36 O ( 0.000000, 0.000000, 0.000801) 37 O ( 0.000000, 0.000000, 0.020981) 38 O ( 0.000000, 0.000000, 0.037451) 39 O ( 0.000000, 0.000000, 0.002128) 40 O ( 0.000000, 0.000000, 0.002164) 41 O ( 0.000000, 0.000000, 0.031573) 42 O ( 0.000000, 0.000000, -0.053975) 43 O ( 0.000000, 0.000000, -0.053040) 44 O ( 0.000000, 0.000000, -0.004076) 45 O ( 0.000000, 0.000000, 0.004384) 46 O ( 0.000000, 0.000000, -0.122942) 47 Ru ( 0.000000, 0.000000, -0.009099) 48 Ru ( 0.000000, 0.000000, 0.571793) 49 Ru ( 0.000000, 0.000000, -0.031785) 50 Ru ( 0.000000, 0.000000, -0.024599) 51 Ru ( 0.000000, 0.000000, 0.109657) 52 Ru ( 0.000000, 0.000000, 0.067447) 53 Ru ( 0.000000, 0.000000, -0.050900) 54 Ru ( 0.000000, 0.000000, -0.857162) 55 Ru ( 0.000000, 0.000000, -0.054222) 56 Ru ( 0.000000, 0.000000, -0.485824) 57 Ru ( 0.000000, 0.000000, -0.023180) 58 Ru ( 0.000000, 0.000000, -0.022670) 59 Ru ( 0.000000, 0.000000, 0.091326) 60 Ru ( 0.000000, 0.000000, 0.282813) 61 Ru ( 0.000000, 0.000000, 0.274289) 62 Ru ( 0.000000, 0.000000, -0.571434) 63 Ru ( 0.000000, 0.000000, 0.015674) 64 Ru ( 0.000000, 0.000000, -0.019474) 65 Ru ( 0.000000, 0.000000, -0.068402) 66 Ru ( 0.000000, 0.000000, 0.231552) 67 Ru ( 0.000000, 0.000000, -1.858976) 68 O ( 0.000000, 0.000000, -0.079724) 69 O ( 0.000000, 0.000000, 0.016041) 70 Ni ( 0.000000, 0.000000, 0.364265) 71 Ni ( 0.000000, 0.000000, 0.314288) 72 Ni ( 0.000000, 0.000000, 1.033305) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +379.768139 Potential: -531.819752 External: +0.000000 XC: -382.609221 Entropy (-ST): -1.689947 Local: +23.845961 -------------------------- Free energy: -512.504820 Extrapolated: -511.659847 Dipole-layer corrected work functions: 5.667541, 6.402002 eV Spin contamination: 4.189578 electrons Fermi level: -6.03477 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05643 0.18464 -6.16759 0.26352 0 338 -6.03289 0.16510 -6.10857 0.22552 0 339 -6.00232 0.13986 -6.07138 0.19683 0 340 -5.94221 0.09461 -6.01305 0.14863 1 337 -6.06341 0.19037 -6.15335 0.25533 1 338 -6.04340 0.17385 -6.11716 0.23169 1 339 -5.98060 0.12260 -6.03739 0.16885 1 340 -5.89089 0.06391 -5.98531 0.12627 No gap Forces in eV/Ang: 0 O -0.00011 0.01993 -0.37628 1 O 0.00012 0.02979 0.44244 2 O -0.51671 -0.00310 -0.66907 3 O 0.51674 -0.00308 -0.66894 4 O -0.00093 -0.03162 0.06711 5 O -0.00114 0.06138 0.43046 6 O -0.02032 -0.00383 -0.06146 7 O 0.02000 -0.00422 -0.06297 8 O 0.00031 -0.03672 -0.00147 9 O -0.00029 -0.01100 0.00088 10 O -0.01617 -0.00836 0.01736 11 O 0.01600 -0.00948 0.01874 12 O -0.01532 0.02134 0.05726 13 O -0.03808 0.00109 0.33026 14 O -0.00017 -0.01020 -0.37686 15 O 0.00043 -0.02301 0.46801 16 O -0.45943 0.00860 -0.66548 17 O 0.45946 0.00860 -0.66543 18 O -0.00138 0.10201 0.11689 19 O -0.00136 -0.09703 0.40378 20 O -0.04474 0.00749 -0.04817 21 O 0.04433 0.00745 -0.04981 22 O 0.00280 -0.01476 0.00905 23 O 0.01282 0.01856 -0.53013 24 O -0.03463 0.00718 0.02392 25 O 0.03237 0.00645 0.02614 26 O -0.01155 0.04553 0.06380 27 O 0.18023 -0.13562 0.86728 28 O -0.15178 -0.11213 0.87676 29 O 0.00003 -0.01022 -0.33210 30 O 0.00047 0.00167 0.54269 31 O -0.47598 -0.00537 -0.66754 32 O 0.47598 -0.00542 -0.66749 33 O -0.00394 -0.07211 -0.02422 34 O -0.00251 0.01983 0.48550 35 O -0.02869 -0.00467 -0.05264 36 O 0.02850 -0.00426 -0.05372 37 O 0.00127 -0.02154 0.06494 38 O 0.00271 -0.04093 0.10855 39 O -0.00439 -0.00477 0.02756 40 O 0.00274 -0.00455 0.02919 41 O 0.00728 0.04889 0.08331 42 O 0.09558 0.05520 0.48959 43 O -0.10133 0.05154 0.49278 44 O 0.00006 0.01483 1.39883 45 O 0.00001 -0.02991 1.40509 46 O 0.00011 0.01810 1.37100 47 Ru 0.00001 0.00194 1.66881 48 Ru -0.00020 0.01272 -2.40917 49 Ru -0.00057 -0.03035 0.38917 50 Ru 0.00068 0.01136 -0.31130 51 Ru -0.00053 -0.01412 -0.03552 52 Ru -0.00061 -0.08818 0.02656 53 Ru 0.00464 0.41234 0.20561 54 Ru 0.00138 0.05355 0.11879 55 Ru -0.00000 0.00037 1.66745 56 Ru -0.00034 -0.00468 -2.37431 57 Ru -0.00137 0.02878 0.38680 58 Ru 0.00069 0.01382 -0.34943 59 Ru -0.00060 -0.01074 -0.00901 60 Ru -0.00008 -0.05586 -0.05682 61 Ru 0.00000 -0.00255 1.63131 62 Ru -0.00021 -0.01295 -2.40648 63 Ru -0.00145 -0.01274 0.45864 64 Ru 0.00031 -0.02121 -0.33989 65 Ru -0.00108 0.00567 -0.05946 66 Ru -0.00065 0.19492 0.01480 67 Ru 0.00085 -0.14791 -2.33300 68 O -0.00409 -0.16352 0.03172 69 O 0.05452 0.00686 0.31191 70 Ni 0.00191 0.07319 0.01238 71 Ni 0.00276 0.06426 0.09545 72 Ni 0.00916 -0.17292 -1.78080 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197289 0.000431 20.163611 ( 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 -0.001727 0.012276 23.358487 ( 0.0000, 0.0000, 0.0000) 9 O 3.196360 0.003953 22.715639 ( 0.0000, 0.0000, 0.0000) 10 O 1.241969 1.550290 21.416497 ( 0.0000, 0.0000, 0.0000) 11 O 5.152013 1.550468 21.416448 ( 0.0000, 0.0000, 0.0000) 12 O -0.007317 0.075399 25.810521 ( 0.0000, 0.0000, 0.0000) 13 O 4.406356 1.549992 24.680816 ( 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 3.196846 3.109148 20.169080 ( 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 -0.001601 3.085699 23.355967 ( 0.0000, 0.0000, 0.0000) 23 O 3.194900 3.100330 22.675029 ( 0.0000, 0.0000, 0.0000) 24 O 1.243111 4.651143 21.408506 ( 0.0000, 0.0000, 0.0000) 25 O 5.149431 4.650364 21.407849 ( 0.0000, 0.0000, 0.0000) 26 O -0.007902 3.039489 25.812259 ( 0.0000, 0.0000, 0.0000) 27 O 4.411837 4.698623 24.619019 ( 0.0000, 0.0000, 0.0000) 28 O 1.974924 4.698314 24.616974 ( 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 3.196784 6.213801 20.175444 ( 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 -0.003563 6.213516 23.302776 ( 0.0000, 0.0000, 0.0000) 38 O 3.195929 6.217306 22.618292 ( 0.0000, 0.0000, 0.0000) 39 O 1.245538 7.781563 21.410966 ( 0.0000, 0.0000, 0.0000) 40 O 5.147468 7.782169 21.410209 ( 0.0000, 0.0000, 0.0000) 41 O -0.003473 6.215713 25.715340 ( 0.0000, 0.0000, 0.0000) 42 O 4.418000 7.734966 24.602867 ( 0.0000, 0.0000, 0.0000) 43 O 1.970175 7.737251 24.600517 ( 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 -0.000877 -0.003908 21.439953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196948 1.556782 21.479027 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194494 -0.004537 24.856570 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003608 1.550289 24.745853 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000949 3.109103 21.441800 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196270 4.642340 21.469646 ( 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 -0.001320 6.214255 21.445619 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196646 7.786180 21.461462 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193549 6.177104 24.820023 ( 0.0000, 0.0000, 0.0000) 68 O 3.198962 -0.050607 26.550039 ( 0.0000, 0.0000, 0.0000) 69 O 1.983105 1.549000 24.683481 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003603 7.738451 24.572767 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003690 4.698743 24.576677 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193717 3.137699 24.760081 ( 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 03:31:49 -1.92 +inf -513.273953 3 1 -0.6645 iter: 2 03:32:49 -1.32 -2.05 -636.320931 37 1 -1.2836 iter: 3 03:33:48 -1.55 -1.19 -511.884639 36 1 -0.9671 iter: 4 03:34:48 -2.20 -2.30 -511.995595 3 1 -1.3978 iter: 5 03:35:48 -2.86 -2.45 -511.903312 4 1 -1.6440 iter: 6 03:36:48 -3.22 -2.76 -511.868400 3 1 -1.7103 iter: 7 03:37:48 -3.48 -3.06 -511.854048 3 1 -1.7165 iter: 8 03:38:47 -4.20 -3.14 -511.856264 3 1 -1.7360 iter: 9 03:39:47 -4.46 -3.16 -511.858793 3 1 -1.7274 iter: 10 03:40:46 -4.98 -3.23 -511.853371 3 1 -1.7415 iter: 11 03:41:46 -4.96 -3.40 -511.854635 2 1 -1.7471 iter: 12 03:42:45 -4.87 -3.43 -511.856309 3 1 -1.7581 iter: 13 03:43:46 -4.99 -3.27 -511.854558 2 1 -1.7549 iter: 14 03:44:46 -5.31 -3.56 -511.854055 2 1 -1.7579 iter: 15 03:45:46 -5.82 -3.92 -511.854052 2 1 -1.7595 iter: 16 03:46:46 -5.91 -3.87 -511.854721 2 1 -1.7603 iter: 17 03:47:45 -6.18 -3.82 -511.854434 2 1 -1.7620 iter: 18 03:48:46 -6.40 -3.86 -511.854416 2 1 -1.7642 iter: 19 03:49:44 -6.43 -4.01 -511.854139 2 1 -1.7679 iter: 20 03:50:44 -6.47 -4.21 -511.855007 2 1 -1.7672 iter: 21 03:51:45 -6.27 -3.76 -511.854398 2 1 -1.7737 iter: 22 03:52:44 -6.48 -4.51 -511.854605 2 1 -1.7779 iter: 23 03:53:45 -6.90 -4.38 -511.854740 2 1 -1.7795 iter: 24 03:54:45 -7.33 -4.48 -511.854776 2 1 -1.7803 iter: 25 03:55:45 -7.64 -4.52 -511.854807 2 1 -1.7802 Converged after 25 iterations. Dipole moment: (-57.107544, -50.681736, -0.251521) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.772474) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004755) 1 O ( 0.000000, 0.000000, -0.006644) 2 O ( 0.000000, 0.000000, -0.001395) 3 O ( 0.000000, 0.000000, -0.001395) 4 O ( 0.000000, 0.000000, 0.007687) 5 O ( 0.000000, 0.000000, -0.004987) 6 O ( 0.000000, 0.000000, -0.001305) 7 O ( 0.000000, 0.000000, -0.001314) 8 O ( 0.000000, 0.000000, 0.021165) 9 O ( 0.000000, 0.000000, 0.014566) 10 O ( 0.000000, 0.000000, 0.003362) 11 O ( 0.000000, 0.000000, 0.003303) 12 O ( 0.000000, 0.000000, -0.178073) 13 O ( 0.000000, 0.000000, 0.016584) 14 O ( 0.000000, 0.000000, 0.002718) 15 O ( 0.000000, 0.000000, -0.006693) 16 O ( 0.000000, 0.000000, 0.007569) 17 O ( 0.000000, 0.000000, 0.007566) 18 O ( 0.000000, 0.000000, 0.007626) 19 O ( 0.000000, 0.000000, -0.006929) 20 O ( 0.000000, 0.000000, 0.000006) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, 0.027536) 23 O ( 0.000000, 0.000000, 0.103504) 24 O ( 0.000000, 0.000000, 0.001365) 25 O ( 0.000000, 0.000000, 0.001392) 26 O ( 0.000000, 0.000000, -0.155482) 27 O ( 0.000000, 0.000000, -0.139925) 28 O ( 0.000000, 0.000000, -0.138716) 29 O ( 0.000000, 0.000000, 0.006638) 30 O ( 0.000000, 0.000000, -0.008144) 31 O ( 0.000000, 0.000000, 0.008595) 32 O ( 0.000000, 0.000000, 0.008595) 33 O ( 0.000000, 0.000000, 0.002023) 34 O ( 0.000000, 0.000000, 0.001445) 35 O ( 0.000000, 0.000000, 0.000874) 36 O ( 0.000000, 0.000000, 0.000866) 37 O ( 0.000000, 0.000000, 0.021150) 38 O ( 0.000000, 0.000000, 0.040134) 39 O ( 0.000000, 0.000000, 0.001912) 40 O ( 0.000000, 0.000000, 0.001951) 41 O ( 0.000000, 0.000000, 0.030328) 42 O ( 0.000000, 0.000000, -0.055819) 43 O ( 0.000000, 0.000000, -0.054931) 44 O ( 0.000000, 0.000000, -0.005167) 45 O ( 0.000000, 0.000000, -0.001422) 46 O ( 0.000000, 0.000000, -0.128966) 47 Ru ( 0.000000, 0.000000, -0.019059) 48 Ru ( 0.000000, 0.000000, 0.570582) 49 Ru ( 0.000000, 0.000000, -0.033196) 50 Ru ( 0.000000, 0.000000, -0.024336) 51 Ru ( 0.000000, 0.000000, 0.108707) 52 Ru ( 0.000000, 0.000000, 0.049542) 53 Ru ( 0.000000, 0.000000, -0.047706) 54 Ru ( 0.000000, 0.000000, -0.848368) 55 Ru ( 0.000000, 0.000000, -0.057615) 56 Ru ( 0.000000, 0.000000, -0.527159) 57 Ru ( 0.000000, 0.000000, -0.020556) 58 Ru ( 0.000000, 0.000000, -0.026077) 59 Ru ( 0.000000, 0.000000, 0.091991) 60 Ru ( 0.000000, 0.000000, 0.266058) 61 Ru ( 0.000000, 0.000000, 0.311354) 62 Ru ( 0.000000, 0.000000, -0.575921) 63 Ru ( 0.000000, 0.000000, 0.023729) 64 Ru ( 0.000000, 0.000000, -0.022444) 65 Ru ( 0.000000, 0.000000, -0.066992) 66 Ru ( 0.000000, 0.000000, 0.223318) 67 Ru ( 0.000000, 0.000000, -1.797021) 68 O ( 0.000000, 0.000000, -0.081346) 69 O ( 0.000000, 0.000000, 0.016846) 70 Ni ( 0.000000, 0.000000, 0.359767) 71 Ni ( 0.000000, 0.000000, 0.315862) 72 Ni ( 0.000000, 0.000000, 1.025765) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.594274 Potential: -533.366971 External: +0.000000 XC: -383.093863 Entropy (-ST): -1.681836 Local: +23.852671 -------------------------- Free energy: -512.695725 Extrapolated: -511.854807 Dipole-layer corrected work functions: 5.666389, 6.429484 eV Spin contamination: 4.163290 electrons Fermi level: -6.04794 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06202 0.17839 -6.17970 0.26293 0 338 -6.03917 0.15937 -6.12244 0.22603 0 339 -6.00692 0.13296 -6.08827 0.19983 0 340 -5.95614 0.09512 -6.03094 0.15254 1 337 -6.07620 0.19006 -6.16930 0.25698 1 338 -6.05628 0.17361 -6.13228 0.23306 1 339 -5.99286 0.12189 -6.05055 0.16884 1 340 -5.90712 0.06551 -6.00100 0.12826 No gap Forces in eV/Ang: 0 O -0.00013 0.02061 -0.37719 1 O 0.00013 0.03450 0.44269 2 O -0.51684 -0.00284 -0.66944 3 O 0.51686 -0.00282 -0.66930 4 O -0.00096 -0.00783 0.09097 5 O -0.00117 0.05826 0.43167 6 O -0.02378 -0.00236 -0.05869 7 O 0.02346 -0.00274 -0.06022 8 O 0.00048 -0.01161 -0.00095 9 O -0.00003 0.00507 0.08272 10 O -0.00578 -0.00630 0.02411 11 O 0.00550 -0.00736 0.02548 12 O -0.01631 0.01434 0.07856 13 O -0.04891 0.04132 0.24169 14 O -0.00018 -0.01105 -0.37731 15 O 0.00044 -0.02847 0.47298 16 O -0.46452 0.01024 -0.66622 17 O 0.46456 0.01024 -0.66618 18 O -0.00239 0.05622 0.13151 19 O -0.00142 -0.09460 0.40742 20 O -0.04426 0.00799 -0.05206 21 O 0.04382 0.00791 -0.05380 22 O 0.00267 -0.00990 0.02347 23 O -0.00046 -0.00063 -0.29296 24 O -0.01267 0.00699 0.03679 25 O 0.01170 0.00645 0.03964 26 O -0.00999 -0.00248 0.06084 27 O 0.24233 -0.25480 0.76440 28 O -0.20921 -0.25417 0.78102 29 O 0.00002 -0.01025 -0.32764 30 O 0.00050 0.00313 0.54424 31 O -0.47353 -0.00712 -0.66836 32 O 0.47353 -0.00717 -0.66830 33 O -0.00358 -0.06588 -0.00877 34 O -0.00260 0.02086 0.48377 35 O -0.02844 -0.00623 -0.05500 36 O 0.02821 -0.00577 -0.05620 37 O -0.00026 -0.00790 0.06128 38 O 0.00263 -0.05830 0.38974 39 O 0.00904 -0.00652 0.03207 40 O -0.00995 -0.00638 0.03387 41 O 0.00671 0.06078 0.05766 42 O 0.03914 0.07581 0.45011 43 O -0.04659 0.07637 0.45695 44 O 0.00006 0.01415 1.40558 45 O 0.00002 -0.02424 1.40849 46 O 0.00010 0.01365 1.37241 47 Ru 0.00001 0.00410 1.67054 48 Ru -0.00020 0.00904 -2.40417 49 Ru -0.00060 -0.04067 0.39525 50 Ru 0.00070 0.01225 -0.31261 51 Ru -0.00040 -0.02222 -0.04106 52 Ru -0.00033 -0.19110 -0.18267 53 Ru 0.00460 0.15342 0.25818 54 Ru 0.00376 0.10140 0.12007 55 Ru -0.00000 -0.00392 1.66944 56 Ru -0.00036 -0.00951 -2.38045 57 Ru -0.00143 0.04076 0.40385 58 Ru 0.00077 0.01132 -0.34711 59 Ru -0.00065 -0.01674 -0.03856 60 Ru -0.00035 0.08070 -0.35666 61 Ru 0.00000 -0.00074 1.62792 62 Ru -0.00022 -0.00630 -2.40315 63 Ru -0.00159 -0.01354 0.48681 64 Ru 0.00040 -0.01961 -0.34040 65 Ru -0.00106 0.01725 -0.05248 66 Ru -0.00099 0.16828 -0.13601 67 Ru 0.00791 0.19684 -2.28277 68 O -0.00359 -0.15192 0.03547 69 O 0.04318 0.04227 0.23433 70 Ni 0.00173 0.02041 0.05984 71 Ni 0.00254 0.08212 0.09438 72 Ni 0.01017 -0.16158 -1.54771 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197270 0.000003 20.164206 ( 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 -0.001723 0.011834 23.358564 ( 0.0000, 0.0000, 0.0000) 9 O 3.196356 0.003782 22.715351 ( 0.0000, 0.0000, 0.0000) 10 O 1.241620 1.550122 21.416625 ( 0.0000, 0.0000, 0.0000) 11 O 5.152359 1.550282 21.416596 ( 0.0000, 0.0000, 0.0000) 12 O -0.007580 0.076114 25.811187 ( 0.0000, 0.0000, 0.0000) 13 O 4.405850 1.549779 24.686325 ( 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 3.196815 3.110634 20.170714 ( 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 -0.001553 3.085356 23.356225 ( 0.0000, 0.0000, 0.0000) 23 O 3.194893 3.100412 22.665453 ( 0.0000, 0.0000, 0.0000) 24 O 1.242592 4.651295 21.408695 ( 0.0000, 0.0000, 0.0000) 25 O 5.149927 4.650512 21.408075 ( 0.0000, 0.0000, 0.0000) 26 O -0.008093 3.040139 25.813335 ( 0.0000, 0.0000, 0.0000) 27 O 4.414480 4.696673 24.633985 ( 0.0000, 0.0000, 0.0000) 28 O 1.972665 4.696440 24.632213 ( 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 3.196726 6.212794 20.174739 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003543 6.213244 23.303790 ( 0.0000, 0.0000, 0.0000) 38 O 3.195963 6.216990 22.619817 ( 0.0000, 0.0000, 0.0000) 39 O 1.245611 7.781499 21.411290 ( 0.0000, 0.0000, 0.0000) 40 O 5.147370 7.782108 21.410561 ( 0.0000, 0.0000, 0.0000) 41 O -0.003358 6.216500 25.716895 ( 0.0000, 0.0000, 0.0000) 42 O 4.419761 7.736149 24.611118 ( 0.0000, 0.0000, 0.0000) 43 O 1.968324 7.738369 24.608907 ( 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 -0.000886 -0.004050 21.439707 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196939 1.555872 21.480708 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194590 0.002630 24.858982 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003582 1.550819 24.747754 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000960 3.108948 21.442060 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196272 4.640982 21.470192 ( 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 -0.001340 6.214130 21.444992 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196638 7.789044 21.462590 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193702 6.172998 24.780234 ( 0.0000, 0.0000, 0.0000) 68 O 3.198897 -0.053142 26.551565 ( 0.0000, 0.0000, 0.0000) 69 O 1.983574 1.548857 24.689012 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003580 7.739789 24.572959 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003641 4.699765 24.577999 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193879 3.135384 24.730936 ( 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 03:58:00 -1.96 +inf -512.643319 4 1 -1.1354 iter: 2 03:59:01 -1.67 -2.23 -573.188481 36 1 +0.0017 iter: 3 04:00:01 -1.82 -1.29 -512.522475 36 1 -0.7654 iter: 4 04:01:02 -2.52 -2.14 -512.041458 4 1 -1.3628 iter: 5 04:02:02 -3.11 -2.66 -512.038909 3 1 -1.6510 iter: 6 04:03:03 -3.41 -2.92 -512.035864 3 1 -1.7239 iter: 7 04:04:03 -3.72 -3.14 -512.033516 3 1 -1.7403 iter: 8 04:05:04 -4.32 -3.10 -512.029689 3 1 -1.7564 iter: 9 04:06:03 -4.63 -3.22 -512.030410 2 1 -1.7620 iter: 10 04:07:03 -5.05 -3.44 -512.028696 3 1 -1.7658 iter: 11 04:08:04 -4.80 -3.48 -512.029501 3 1 -1.7710 iter: 12 04:09:04 -4.80 -3.61 -512.031437 3 1 -1.7845 iter: 13 04:10:04 -5.09 -3.30 -512.031808 3 1 -1.7806 iter: 14 04:11:04 -5.31 -3.39 -512.029693 2 1 -1.7846 iter: 15 04:12:04 -5.78 -3.83 -512.030289 2 1 -1.7863 iter: 16 04:13:03 -6.15 -3.66 -512.029710 2 1 -1.7881 iter: 17 04:14:04 -6.45 -3.87 -512.029408 2 1 -1.7905 iter: 18 04:15:04 -6.57 -4.07 -512.029857 2 1 -1.7914 iter: 19 04:16:04 -6.26 -3.99 -512.029475 2 1 -1.7946 iter: 20 04:17:04 -6.51 -4.36 -512.029672 2 1 -1.7974 iter: 21 04:18:05 -6.78 -4.10 -512.029725 2 1 -1.7973 iter: 22 04:19:05 -6.99 -4.29 -512.029673 2 1 -1.7986 iter: 23 04:20:05 -6.91 -4.41 -512.029736 2 1 -1.8015 iter: 24 04:21:06 -6.96 -4.64 -512.029932 2 1 -1.8039 iter: 25 04:22:05 -7.27 -4.43 -512.029860 2 1 -1.8054 iter: 26 04:23:05 -7.71 -4.37 -512.029917 2 1 -1.8054 Converged after 26 iterations. Dipole moment: (-57.094915, -50.831134, -0.259689) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.799629) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004428) 1 O ( 0.000000, 0.000000, -0.006827) 2 O ( 0.000000, 0.000000, -0.001628) 3 O ( 0.000000, 0.000000, -0.001628) 4 O ( 0.000000, 0.000000, 0.005825) 5 O ( 0.000000, 0.000000, -0.005167) 6 O ( 0.000000, 0.000000, -0.001296) 7 O ( 0.000000, 0.000000, -0.001303) 8 O ( 0.000000, 0.000000, 0.021251) 9 O ( 0.000000, 0.000000, 0.011991) 10 O ( 0.000000, 0.000000, 0.003111) 11 O ( 0.000000, 0.000000, 0.003052) 12 O ( 0.000000, 0.000000, -0.180907) 13 O ( 0.000000, 0.000000, 0.017614) 14 O ( 0.000000, 0.000000, 0.002550) 15 O ( 0.000000, 0.000000, -0.006897) 16 O ( 0.000000, 0.000000, 0.008272) 17 O ( 0.000000, 0.000000, 0.008269) 18 O ( 0.000000, 0.000000, 0.005459) 19 O ( 0.000000, 0.000000, -0.007021) 20 O ( 0.000000, 0.000000, 0.000058) 21 O ( 0.000000, 0.000000, 0.000054) 22 O ( 0.000000, 0.000000, 0.027172) 23 O ( 0.000000, 0.000000, 0.096983) 24 O ( 0.000000, 0.000000, 0.000990) 25 O ( 0.000000, 0.000000, 0.001020) 26 O ( 0.000000, 0.000000, -0.156422) 27 O ( 0.000000, 0.000000, -0.143562) 28 O ( 0.000000, 0.000000, -0.142558) 29 O ( 0.000000, 0.000000, 0.007279) 30 O ( 0.000000, 0.000000, -0.008643) 31 O ( 0.000000, 0.000000, 0.009102) 32 O ( 0.000000, 0.000000, 0.009101) 33 O ( 0.000000, 0.000000, 0.000711) 34 O ( 0.000000, 0.000000, 0.001478) 35 O ( 0.000000, 0.000000, 0.000849) 36 O ( 0.000000, 0.000000, 0.000843) 37 O ( 0.000000, 0.000000, 0.021018) 38 O ( 0.000000, 0.000000, 0.040985) 39 O ( 0.000000, 0.000000, 0.001630) 40 O ( 0.000000, 0.000000, 0.001672) 41 O ( 0.000000, 0.000000, 0.028507) 42 O ( 0.000000, 0.000000, -0.057758) 43 O ( 0.000000, 0.000000, -0.056884) 44 O ( 0.000000, 0.000000, -0.005649) 45 O ( 0.000000, 0.000000, -0.003820) 46 O ( 0.000000, 0.000000, -0.130815) 47 Ru ( 0.000000, 0.000000, -0.027239) 48 Ru ( 0.000000, 0.000000, 0.569632) 49 Ru ( 0.000000, 0.000000, -0.036023) 50 Ru ( 0.000000, 0.000000, -0.024985) 51 Ru ( 0.000000, 0.000000, 0.108779) 52 Ru ( 0.000000, 0.000000, 0.016361) 53 Ru ( 0.000000, 0.000000, -0.044438) 54 Ru ( 0.000000, 0.000000, -0.846314) 55 Ru ( 0.000000, 0.000000, -0.056853) 56 Ru ( 0.000000, 0.000000, -0.546250) 57 Ru ( 0.000000, 0.000000, -0.019003) 58 Ru ( 0.000000, 0.000000, -0.029013) 59 Ru ( 0.000000, 0.000000, 0.094993) 60 Ru ( 0.000000, 0.000000, 0.242109) 61 Ru ( 0.000000, 0.000000, 0.333991) 62 Ru ( 0.000000, 0.000000, -0.577585) 63 Ru ( 0.000000, 0.000000, 0.026764) 64 Ru ( 0.000000, 0.000000, -0.023954) 65 Ru ( 0.000000, 0.000000, -0.065971) 66 Ru ( 0.000000, 0.000000, 0.211106) 67 Ru ( 0.000000, 0.000000, -1.710418) 68 O ( 0.000000, 0.000000, -0.083744) 69 O ( 0.000000, 0.000000, 0.017803) 70 Ni ( 0.000000, 0.000000, 0.353267) 71 Ni ( 0.000000, 0.000000, 0.317229) 72 Ni ( 0.000000, 0.000000, 1.020276) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.177442 Potential: -534.736446 External: +0.000000 XC: -383.490548 Entropy (-ST): -1.677492 Local: +23.858381 -------------------------- Free energy: -512.868662 Extrapolated: -512.029917 Dipole-layer corrected work functions: 5.667121, 6.454995 eV Spin contamination: 4.086775 electrons Fermi level: -6.06106 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06989 0.17402 -6.19148 0.26218 0 338 -6.04516 0.15345 -6.13696 0.22705 0 339 -6.01194 0.12653 -6.10431 0.20216 0 340 -5.96949 0.09528 -6.04795 0.15576 1 337 -6.08811 0.18907 -6.18561 0.25884 1 338 -6.06891 0.17321 -6.14681 0.23405 1 339 -6.00515 0.12125 -6.06274 0.16807 1 340 -5.92779 0.06957 -6.01586 0.12963 No gap Forces in eV/Ang: 0 O -0.00014 0.02097 -0.37752 1 O 0.00014 0.03823 0.44699 2 O -0.51669 -0.00270 -0.66970 3 O 0.51672 -0.00268 -0.66956 4 O -0.00105 0.01150 0.10162 5 O -0.00121 0.05582 0.43282 6 O -0.02691 -0.00086 -0.05497 7 O 0.02659 -0.00125 -0.05654 8 O 0.00057 0.00242 -0.00244 9 O -0.00004 0.01152 0.12895 10 O -0.00213 -0.00600 0.02750 11 O 0.00149 -0.00683 0.02886 12 O -0.01792 0.00842 0.09066 13 O -0.05411 0.05969 0.17122 14 O -0.00019 -0.01140 -0.37743 15 O 0.00046 -0.03101 0.47737 16 O -0.46580 0.01170 -0.66670 17 O 0.46584 0.01170 -0.66665 18 O -0.00335 0.01980 0.14229 19 O -0.00148 -0.09253 0.40978 20 O -0.04366 0.00796 -0.05435 21 O 0.04321 0.00785 -0.05618 22 O 0.00254 -0.00393 0.02644 23 O 0.00208 -0.00950 -0.15951 24 O 0.00413 0.00885 0.04303 25 O -0.00437 0.00843 0.04649 26 O -0.00969 -0.03832 0.06171 27 O 0.24073 -0.31520 0.69867 28 O -0.22451 -0.30627 0.70973 29 O 0.00001 -0.01056 -0.32589 30 O 0.00053 0.00301 0.54185 31 O -0.47218 -0.00871 -0.66936 32 O 0.47218 -0.00876 -0.66931 33 O -0.00293 -0.05830 -0.01015 34 O -0.00271 0.02182 0.48419 35 O -0.02716 -0.00762 -0.05594 36 O 0.02692 -0.00712 -0.05723 37 O -0.00135 0.00114 0.05655 38 O 0.00183 -0.05924 0.69338 39 O 0.02259 -0.00768 0.03649 40 O -0.02310 -0.00768 0.03825 41 O 0.00586 0.06390 0.03454 42 O 0.01891 0.08611 0.39447 43 O -0.02641 0.08895 0.41528 44 O 0.00007 0.01476 1.40405 45 O 0.00001 -0.02121 1.40467 46 O 0.00011 0.01043 1.36834 47 Ru 0.00000 0.00540 1.66843 48 Ru -0.00020 0.00874 -2.40778 49 Ru -0.00067 -0.05042 0.39348 50 Ru 0.00071 0.01343 -0.31387 51 Ru -0.00023 -0.02720 -0.03960 52 Ru -0.00033 -0.25334 -0.31569 53 Ru 0.00193 -0.02149 0.30336 54 Ru 0.00442 0.12774 0.11952 55 Ru -0.00000 -0.00554 1.66745 56 Ru -0.00037 -0.01041 -2.38725 57 Ru -0.00151 0.05150 0.41222 58 Ru 0.00085 0.00985 -0.34647 59 Ru -0.00045 -0.02061 -0.05308 60 Ru -0.00069 0.15320 -0.56507 61 Ru 0.00000 -0.00036 1.62311 62 Ru -0.00025 -0.00631 -2.40477 63 Ru -0.00174 -0.01464 0.50416 64 Ru 0.00048 -0.01929 -0.34182 65 Ru -0.00084 0.02301 -0.05058 66 Ru -0.00126 0.15532 -0.24537 67 Ru 0.00566 0.43437 -2.27382 68 O -0.00344 -0.14172 0.04718 69 O 0.03441 0.05683 0.19305 70 Ni 0.00175 -0.01405 0.10080 71 Ni 0.00268 0.09573 0.09231 72 Ni 0.00611 -0.11247 -1.36682 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197249 -0.000248 20.164810 ( 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 -0.001718 0.011511 23.358635 ( 0.0000, 0.0000, 0.0000) 9 O 3.196351 0.003648 22.715359 ( 0.0000, 0.0000, 0.0000) 10 O 1.241279 1.549950 21.416758 ( 0.0000, 0.0000, 0.0000) 11 O 5.152695 1.550093 21.416748 ( 0.0000, 0.0000, 0.0000) 12 O -0.007859 0.076821 25.811906 ( 0.0000, 0.0000, 0.0000) 13 O 4.405333 1.549649 24.691235 ( 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 3.196775 3.111787 20.172406 ( 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 -0.001505 3.085059 23.356492 ( 0.0000, 0.0000, 0.0000) 23 O 3.194926 3.100406 22.656738 ( 0.0000, 0.0000, 0.0000) 24 O 1.242220 4.651473 21.408899 ( 0.0000, 0.0000, 0.0000) 25 O 5.150282 4.650688 21.408321 ( 0.0000, 0.0000, 0.0000) 26 O -0.008285 3.040481 25.814430 ( 0.0000, 0.0000, 0.0000) 27 O 4.416890 4.694373 24.648498 ( 0.0000, 0.0000, 0.0000) 28 O 1.970408 4.694337 24.646924 ( 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 3.196675 6.211880 20.173951 ( 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 -0.003531 6.213053 23.304750 ( 0.0000, 0.0000, 0.0000) 38 O 3.195986 6.216752 22.624145 ( 0.0000, 0.0000, 0.0000) 39 O 1.245826 7.781427 21.411638 ( 0.0000, 0.0000, 0.0000) 40 O 5.147133 7.782038 21.410937 ( 0.0000, 0.0000, 0.0000) 41 O -0.003253 6.217288 25.718264 ( 0.0000, 0.0000, 0.0000) 42 O 4.421449 7.737426 24.618824 ( 0.0000, 0.0000, 0.0000) 43 O 1.966551 7.739597 24.616922 ( 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 -0.000893 -0.004218 21.439532 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196929 1.554567 21.481515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194657 0.008453 24.861700 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003555 1.551490 24.749636 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000968 3.108766 21.442273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196271 4.640068 21.469247 ( 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 -0.001357 6.214016 21.444408 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196627 7.791781 21.462923 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193825 6.170594 24.740307 ( 0.0000, 0.0000, 0.0000) 68 O 3.198833 -0.055561 26.553302 ( 0.0000, 0.0000, 0.0000) 69 O 1.983910 1.548763 24.694304 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003558 7.740874 24.573507 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003588 4.700892 24.579266 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193989 3.133698 24.703385 ( 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 04:25:21 -1.96 +inf -514.186424 3 1 -0.6253 iter: 2 04:26:20 -1.18 -1.97 -674.332752 38 1 -0.7589 iter: 3 04:27:21 -1.49 -1.11 -512.827940 36 1 -0.6599 iter: 4 04:28:21 -1.98 -2.15 -512.449802 4 1 -1.0599 iter: 5 04:29:22 -2.78 -2.42 -512.217776 4 1 -1.5697 iter: 6 04:30:22 -3.23 -2.91 -512.246882 2 1 -1.6587 iter: 7 04:31:22 -3.23 -2.80 -512.249446 3 1 -1.6967 iter: 8 04:32:22 -3.73 -2.66 -512.204267 3 1 -1.7167 iter: 9 04:33:23 -4.17 -2.95 -512.200451 3 1 -1.7547 iter: 10 04:34:23 -4.79 -3.18 -512.195171 3 1 -1.7610 iter: 11 04:35:23 -5.08 -3.37 -512.195281 3 1 -1.7640 iter: 12 04:36:24 -5.20 -3.35 -512.199016 2 1 -1.7659 iter: 13 04:37:24 -4.93 -3.17 -512.193906 3 1 -1.7744 iter: 14 04:38:24 -4.91 -3.37 -512.194660 3 1 -1.7788 iter: 15 04:39:24 -5.29 -3.83 -512.194362 3 1 -1.7803 iter: 16 04:40:24 -5.75 -3.59 -512.194341 2 1 -1.7815 iter: 17 04:41:24 -6.04 -3.82 -512.194451 2 1 -1.7826 iter: 18 04:42:24 -6.18 -3.93 -512.194182 2 1 -1.7832 iter: 19 04:43:24 -6.32 -4.14 -512.194413 2 1 -1.7847 iter: 20 04:44:24 -6.53 -4.00 -512.194155 2 1 -1.7854 iter: 21 04:45:24 -6.71 -4.26 -512.194187 2 1 -1.7867 iter: 22 04:46:24 -6.94 -4.24 -512.194282 2 1 -1.7879 iter: 23 04:47:25 -6.84 -4.36 -512.194119 2 1 -1.7898 iter: 24 04:48:25 -7.07 -4.23 -512.194276 2 1 -1.7910 iter: 25 04:49:24 -7.12 -4.42 -512.194283 2 1 -1.7935 iter: 26 04:50:25 -7.06 -4.64 -512.194331 2 1 -1.7957 iter: 27 04:51:25 -7.21 -4.30 -512.194378 2 1 -1.7975 iter: 28 04:52:25 -7.39 -4.46 -512.194449 2 1 -1.7986 iter: 29 04:53:25 -7.77 -4.82 -512.194428 2 1 -1.7994 Converged after 29 iterations. Dipole moment: (-57.080752, -50.932041, -0.268253) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.794435) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004014) 1 O ( 0.000000, 0.000000, -0.006824) 2 O ( 0.000000, 0.000000, -0.001891) 3 O ( 0.000000, 0.000000, -0.001892) 4 O ( 0.000000, 0.000000, 0.003444) 5 O ( 0.000000, 0.000000, -0.005323) 6 O ( 0.000000, 0.000000, -0.001322) 7 O ( 0.000000, 0.000000, -0.001326) 8 O ( 0.000000, 0.000000, 0.021214) 9 O ( 0.000000, 0.000000, 0.008434) 10 O ( 0.000000, 0.000000, 0.002867) 11 O ( 0.000000, 0.000000, 0.002808) 12 O ( 0.000000, 0.000000, -0.182673) 13 O ( 0.000000, 0.000000, 0.017904) 14 O ( 0.000000, 0.000000, 0.002408) 15 O ( 0.000000, 0.000000, -0.006906) 16 O ( 0.000000, 0.000000, 0.008720) 17 O ( 0.000000, 0.000000, 0.008717) 18 O ( 0.000000, 0.000000, 0.002985) 19 O ( 0.000000, 0.000000, -0.007011) 20 O ( 0.000000, 0.000000, 0.000086) 21 O ( 0.000000, 0.000000, 0.000085) 22 O ( 0.000000, 0.000000, 0.026499) 23 O ( 0.000000, 0.000000, 0.089903) 24 O ( 0.000000, 0.000000, 0.000532) 25 O ( 0.000000, 0.000000, 0.000565) 26 O ( 0.000000, 0.000000, -0.156866) 27 O ( 0.000000, 0.000000, -0.142131) 28 O ( 0.000000, 0.000000, -0.141362) 29 O ( 0.000000, 0.000000, 0.007646) 30 O ( 0.000000, 0.000000, -0.008910) 31 O ( 0.000000, 0.000000, 0.009338) 32 O ( 0.000000, 0.000000, 0.009336) 33 O ( 0.000000, 0.000000, -0.000538) 34 O ( 0.000000, 0.000000, 0.001464) 35 O ( 0.000000, 0.000000, 0.000797) 36 O ( 0.000000, 0.000000, 0.000794) 37 O ( 0.000000, 0.000000, 0.020852) 38 O ( 0.000000, 0.000000, 0.038472) 39 O ( 0.000000, 0.000000, 0.001316) 40 O ( 0.000000, 0.000000, 0.001359) 41 O ( 0.000000, 0.000000, 0.025430) 42 O ( 0.000000, 0.000000, -0.059566) 43 O ( 0.000000, 0.000000, -0.058703) 44 O ( 0.000000, 0.000000, -0.005707) 45 O ( 0.000000, 0.000000, -0.004549) 46 O ( 0.000000, 0.000000, -0.131880) 47 Ru ( 0.000000, 0.000000, -0.035271) 48 Ru ( 0.000000, 0.000000, 0.573315) 49 Ru ( 0.000000, 0.000000, -0.038296) 50 Ru ( 0.000000, 0.000000, -0.025708) 51 Ru ( 0.000000, 0.000000, 0.108615) 52 Ru ( 0.000000, 0.000000, -0.021005) 53 Ru ( 0.000000, 0.000000, -0.033702) 54 Ru ( 0.000000, 0.000000, -0.842501) 55 Ru ( 0.000000, 0.000000, -0.056700) 56 Ru ( 0.000000, 0.000000, -0.556535) 57 Ru ( 0.000000, 0.000000, -0.017573) 58 Ru ( 0.000000, 0.000000, -0.031167) 59 Ru ( 0.000000, 0.000000, 0.097483) 60 Ru ( 0.000000, 0.000000, 0.213832) 61 Ru ( 0.000000, 0.000000, 0.349102) 62 Ru ( 0.000000, 0.000000, -0.580065) 63 Ru ( 0.000000, 0.000000, 0.027413) 64 Ru ( 0.000000, 0.000000, -0.024529) 65 Ru ( 0.000000, 0.000000, -0.066645) 66 Ru ( 0.000000, 0.000000, 0.191560) 67 Ru ( 0.000000, 0.000000, -1.599612) 68 O ( 0.000000, 0.000000, -0.079780) 69 O ( 0.000000, 0.000000, 0.018020) 70 Ni ( 0.000000, 0.000000, 0.346749) 71 Ni ( 0.000000, 0.000000, 0.317248) 72 Ni ( 0.000000, 0.000000, 1.012932) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.207887 Potential: -535.634900 External: +0.000000 XC: -383.791770 Entropy (-ST): -1.677465 Local: +23.863088 -------------------------- Free energy: -513.033161 Extrapolated: -512.194428 Dipole-layer corrected work functions: 5.666379, 6.480235 eV Spin contamination: 3.995865 electrons Fermi level: -6.07331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07928 0.17165 -6.20287 0.26170 0 338 -6.05041 0.14767 -6.14894 0.22685 0 339 -6.01610 0.12025 -6.11766 0.20304 0 340 -5.98186 0.09536 -6.06352 0.15851 1 337 -6.09996 0.18875 -6.19919 0.25961 1 338 -6.08142 0.17342 -6.15895 0.23397 1 339 -6.01714 0.12105 -6.07490 0.16799 1 340 -5.95131 0.07598 -6.02968 0.13088 No gap Forces in eV/Ang: 0 O -0.00016 0.02155 -0.37691 1 O 0.00016 0.04001 0.45167 2 O -0.51783 -0.00273 -0.66900 3 O 0.51785 -0.00271 -0.66885 4 O -0.00116 0.03783 0.10288 5 O -0.00124 0.05286 0.43241 6 O -0.03035 0.00057 -0.05040 7 O 0.03003 0.00018 -0.05202 8 O 0.00076 0.01695 -0.00435 9 O -0.00031 0.01580 0.16581 10 O -0.00129 -0.00622 0.02967 11 O 0.00038 -0.00682 0.03092 12 O -0.01946 0.00430 0.10128 13 O -0.04309 0.07744 0.12948 14 O -0.00020 -0.01209 -0.37651 15 O 0.00048 -0.03180 0.48040 16 O -0.46642 0.01264 -0.66615 17 O 0.46647 0.01265 -0.66609 18 O -0.00397 -0.02208 0.14613 19 O -0.00154 -0.08993 0.41120 20 O -0.04290 0.00776 -0.05624 21 O 0.04243 0.00762 -0.05819 22 O 0.00249 0.00466 0.03039 23 O 0.01069 -0.01532 -0.03348 24 O 0.01899 0.01103 0.04715 25 O -0.01861 0.01072 0.05097 26 O -0.01027 -0.06965 0.06287 27 O 0.22688 -0.31368 0.65922 28 O -0.22376 -0.32165 0.66772 29 O 0.00001 -0.01081 -0.32348 30 O 0.00055 0.00294 0.53576 31 O -0.47196 -0.00964 -0.66933 32 O 0.47197 -0.00969 -0.66927 33 O -0.00210 -0.04773 -0.00414 34 O -0.00281 0.02300 0.48475 35 O -0.02567 -0.00893 -0.05626 36 O 0.02542 -0.00838 -0.05766 37 O -0.00216 0.00756 0.05941 38 O 0.00176 -0.05545 0.91597 39 O 0.03515 -0.00957 0.03980 40 O -0.03543 -0.00972 0.04122 41 O 0.00488 0.06802 0.01318 42 O -0.00661 0.09786 0.33726 43 O -0.00661 0.09736 0.35826 44 O 0.00008 0.01523 1.40498 45 O 0.00001 -0.02032 1.40492 46 O 0.00012 0.00942 1.36997 47 Ru -0.00000 0.00631 1.66969 48 Ru -0.00021 0.00815 -2.40612 49 Ru -0.00073 -0.05779 0.39164 50 Ru 0.00072 0.01423 -0.31449 51 Ru -0.00020 -0.03281 -0.03222 52 Ru -0.00020 -0.30120 -0.41506 53 Ru -0.00089 -0.16384 0.34213 54 Ru 0.00430 0.14473 0.12074 55 Ru -0.00001 -0.00680 1.66857 56 Ru -0.00038 -0.01321 -2.38305 57 Ru -0.00161 0.05928 0.42026 58 Ru 0.00092 0.00873 -0.34602 59 Ru -0.00039 -0.02206 -0.05917 60 Ru -0.00095 0.22055 -0.71270 61 Ru -0.00000 0.00010 1.62284 62 Ru -0.00027 -0.00396 -2.39982 63 Ru -0.00184 -0.01484 0.51591 64 Ru 0.00055 -0.01890 -0.34283 65 Ru -0.00065 0.02758 -0.04181 66 Ru -0.00141 0.13137 -0.32805 67 Ru 0.00495 0.55605 -2.30614 68 O -0.00318 -0.12255 0.06046 69 O 0.01197 0.07395 0.16945 70 Ni 0.00144 -0.04280 0.13149 71 Ni 0.00189 0.10734 0.07749 72 Ni 0.00281 -0.06350 -1.23801 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197228 -0.000250 20.165341 ( 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 -0.001712 0.011312 23.358690 ( 0.0000, 0.0000, 0.0000) 9 O 3.196343 0.003532 22.715582 ( 0.0000, 0.0000, 0.0000) 10 O 1.240925 1.549772 21.416888 ( 0.0000, 0.0000, 0.0000) 11 O 5.153040 1.549901 21.416896 ( 0.0000, 0.0000, 0.0000) 12 O -0.008149 0.077515 25.812671 ( 0.0000, 0.0000, 0.0000) 13 O 4.404986 1.549623 24.695840 ( 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 3.196730 3.112553 20.174066 ( 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 -0.001458 3.084841 23.356783 ( 0.0000, 0.0000, 0.0000) 23 O 3.195060 3.100354 22.648985 ( 0.0000, 0.0000, 0.0000) 24 O 1.241970 4.651674 21.409106 ( 0.0000, 0.0000, 0.0000) 25 O 5.150521 4.650887 21.408571 ( 0.0000, 0.0000, 0.0000) 26 O -0.008484 3.040575 25.815530 ( 0.0000, 0.0000, 0.0000) 27 O 4.418993 4.692412 24.662656 ( 0.0000, 0.0000, 0.0000) 28 O 1.968313 4.692378 24.661250 ( 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 3.196633 6.211090 20.173207 ( 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 -0.003525 6.212911 23.305740 ( 0.0000, 0.0000, 0.0000) 38 O 3.196009 6.216610 22.630095 ( 0.0000, 0.0000, 0.0000) 39 O 1.246152 7.781341 21.411999 ( 0.0000, 0.0000, 0.0000) 40 O 5.146787 7.781951 21.411320 ( 0.0000, 0.0000, 0.0000) 41 O -0.003159 6.218090 25.719453 ( 0.0000, 0.0000, 0.0000) 42 O 4.422945 7.738791 24.625921 ( 0.0000, 0.0000, 0.0000) 43 O 1.964908 7.740865 24.624308 ( 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 -0.000900 -0.004424 21.439471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196921 1.553010 21.481754 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194696 0.013228 24.864638 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003534 1.552215 24.751503 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000976 3.108586 21.442504 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196268 4.639602 21.467466 ( 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 -0.001372 6.213916 21.443940 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196615 7.794243 21.462740 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193940 6.168651 24.700354 ( 0.0000, 0.0000, 0.0000) 68 O 3.198772 -0.057749 26.555195 ( 0.0000, 0.0000, 0.0000) 69 O 1.983981 1.548777 24.699460 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003540 7.741752 24.574270 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003545 4.702088 24.580332 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194064 3.132551 24.677087 ( 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 04:55:41 -1.97 +inf -513.273913 4 1 -1.0649 iter: 2 04:56:41 -1.50 -2.14 -600.426699 36 1 -0.3854 iter: 3 04:57:42 -1.70 -1.24 -512.770551 35 1 -0.8865 iter: 4 04:58:42 -2.41 -2.17 -512.441880 4 1 -1.4214 iter: 5 04:59:43 -3.03 -2.53 -512.408205 3 1 -1.6191 iter: 6 05:00:43 -3.36 -2.73 -512.366739 3 1 -1.7025 iter: 7 05:01:43 -3.61 -3.05 -512.361265 2 1 -1.7305 iter: 8 05:02:43 -4.23 -3.01 -512.358729 2 1 -1.7186 iter: 9 05:03:44 -4.62 -3.05 -512.352882 3 1 -1.7395 iter: 10 05:04:44 -4.97 -3.41 -512.352194 3 1 -1.7475 iter: 11 05:05:45 -4.90 -3.40 -512.350734 3 1 -1.7469 iter: 12 05:06:45 -4.85 -3.51 -512.351880 3 1 -1.7521 iter: 13 05:07:45 -5.24 -3.61 -512.350739 3 1 -1.7550 iter: 14 05:08:45 -5.41 -3.81 -512.350984 2 1 -1.7588 iter: 15 05:09:46 -5.71 -3.98 -512.351729 2 1 -1.7604 iter: 16 05:10:46 -6.31 -3.73 -512.351508 2 1 -1.7603 iter: 17 05:11:47 -6.59 -3.79 -512.350988 2 1 -1.7604 iter: 18 05:12:47 -6.55 -4.13 -512.351143 2 1 -1.7606 iter: 19 05:13:46 -6.27 -4.28 -512.350926 2 1 -1.7617 iter: 20 05:14:45 -6.81 -4.38 -512.351006 2 1 -1.7619 iter: 21 05:15:44 -6.81 -4.51 -512.351070 2 1 -1.7627 iter: 22 05:16:43 -6.90 -4.64 -512.351012 2 1 -1.7632 iter: 23 05:17:42 -7.28 -4.35 -512.351056 2 1 -1.7639 iter: 24 05:18:40 -7.58 -4.62 -512.351018 2 1 -1.7645 Converged after 24 iterations. Dipole moment: (-57.063812, -51.019431, -0.277262) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.762041) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003692) 1 O ( 0.000000, 0.000000, -0.006736) 2 O ( 0.000000, 0.000000, -0.002064) 3 O ( 0.000000, 0.000000, -0.002065) 4 O ( 0.000000, 0.000000, 0.000980) 5 O ( 0.000000, 0.000000, -0.005566) 6 O ( 0.000000, 0.000000, -0.001349) 7 O ( 0.000000, 0.000000, -0.001351) 8 O ( 0.000000, 0.000000, 0.021578) 9 O ( 0.000000, 0.000000, 0.005415) 10 O ( 0.000000, 0.000000, 0.002684) 11 O ( 0.000000, 0.000000, 0.002624) 12 O ( 0.000000, 0.000000, -0.184019) 13 O ( 0.000000, 0.000000, 0.017895) 14 O ( 0.000000, 0.000000, 0.002330) 15 O ( 0.000000, 0.000000, -0.006847) 16 O ( 0.000000, 0.000000, 0.008883) 17 O ( 0.000000, 0.000000, 0.008878) 18 O ( 0.000000, 0.000000, 0.000739) 19 O ( 0.000000, 0.000000, -0.007056) 20 O ( 0.000000, 0.000000, 0.000112) 21 O ( 0.000000, 0.000000, 0.000113) 22 O ( 0.000000, 0.000000, 0.025968) 23 O ( 0.000000, 0.000000, 0.083456) 24 O ( 0.000000, 0.000000, 0.000093) 25 O ( 0.000000, 0.000000, 0.000131) 26 O ( 0.000000, 0.000000, -0.157677) 27 O ( 0.000000, 0.000000, -0.136569) 28 O ( 0.000000, 0.000000, -0.135973) 29 O ( 0.000000, 0.000000, 0.007931) 30 O ( 0.000000, 0.000000, -0.008932) 31 O ( 0.000000, 0.000000, 0.009351) 32 O ( 0.000000, 0.000000, 0.009348) 33 O ( 0.000000, 0.000000, -0.001656) 34 O ( 0.000000, 0.000000, 0.001382) 35 O ( 0.000000, 0.000000, 0.000757) 36 O ( 0.000000, 0.000000, 0.000758) 37 O ( 0.000000, 0.000000, 0.020625) 38 O ( 0.000000, 0.000000, 0.033584) 39 O ( 0.000000, 0.000000, 0.001026) 40 O ( 0.000000, 0.000000, 0.001068) 41 O ( 0.000000, 0.000000, 0.022901) 42 O ( 0.000000, 0.000000, -0.059751) 43 O ( 0.000000, 0.000000, -0.058885) 44 O ( 0.000000, 0.000000, -0.005250) 45 O ( 0.000000, 0.000000, -0.004080) 46 O ( 0.000000, 0.000000, -0.131180) 47 Ru ( 0.000000, 0.000000, -0.040379) 48 Ru ( 0.000000, 0.000000, 0.574918) 49 Ru ( 0.000000, 0.000000, -0.039671) 50 Ru ( 0.000000, 0.000000, -0.026677) 51 Ru ( 0.000000, 0.000000, 0.109235) 52 Ru ( 0.000000, 0.000000, -0.053793) 53 Ru ( 0.000000, 0.000000, -0.024073) 54 Ru ( 0.000000, 0.000000, -0.841527) 55 Ru ( 0.000000, 0.000000, -0.056267) 56 Ru ( 0.000000, 0.000000, -0.556320) 57 Ru ( 0.000000, 0.000000, -0.016891) 58 Ru ( 0.000000, 0.000000, -0.032223) 59 Ru ( 0.000000, 0.000000, 0.098901) 60 Ru ( 0.000000, 0.000000, 0.189470) 61 Ru ( 0.000000, 0.000000, 0.354857) 62 Ru ( 0.000000, 0.000000, -0.577763) 63 Ru ( 0.000000, 0.000000, 0.026891) 64 Ru ( 0.000000, 0.000000, -0.024488) 65 Ru ( 0.000000, 0.000000, -0.068051) 66 Ru ( 0.000000, 0.000000, 0.172582) 67 Ru ( 0.000000, 0.000000, -1.491934) 68 O ( 0.000000, 0.000000, -0.075632) 69 O ( 0.000000, 0.000000, 0.017964) 70 Ni ( 0.000000, 0.000000, 0.342849) 71 Ni ( 0.000000, 0.000000, 0.316087) 72 Ni ( 0.000000, 0.000000, 1.005989) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.106495 Potential: -536.436605 External: +0.000000 XC: -384.043888 Entropy (-ST): -1.679928 Local: +23.862944 -------------------------- Free energy: -513.190982 Extrapolated: -512.351018 Dipole-layer corrected work functions: 5.666987, 6.508176 eV Spin contamination: 3.912508 electrons Fermi level: -6.08758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09190 0.17027 -6.21607 0.26109 0 338 -6.05891 0.14293 -6.16248 0.22632 0 339 -6.02314 0.11475 -6.13151 0.20270 0 340 -5.99690 0.09588 -6.07954 0.15997 1 337 -6.11429 0.18879 -6.21389 0.25985 1 338 -6.09580 0.17351 -6.17209 0.23318 1 339 -6.03154 0.12115 -6.08844 0.16738 1 340 -5.97769 0.08332 -6.04494 0.13166 No gap Forces in eV/Ang: 0 O -0.00017 0.02219 -0.37724 1 O 0.00017 0.04119 0.45761 2 O -0.51830 -0.00276 -0.66902 3 O 0.51833 -0.00274 -0.66888 4 O -0.00125 0.06004 0.10154 5 O -0.00126 0.04980 0.43255 6 O -0.03343 0.00200 -0.04665 7 O 0.03311 0.00159 -0.04832 8 O 0.00097 0.02712 -0.00474 9 O -0.00066 0.01765 0.19108 10 O -0.00106 -0.00625 0.03120 11 O 0.00001 -0.00672 0.03224 12 O -0.02071 0.00181 0.11348 13 O -0.02551 0.09286 0.10635 14 O -0.00020 -0.01298 -0.37634 15 O 0.00051 -0.03201 0.48291 16 O -0.46559 0.01294 -0.66641 17 O 0.46564 0.01296 -0.66635 18 O -0.00396 -0.06057 0.14603 19 O -0.00160 -0.08690 0.41334 20 O -0.04252 0.00724 -0.05707 21 O 0.04204 0.00710 -0.05911 22 O 0.00239 0.01736 0.03493 23 O 0.01315 -0.03301 0.04397 24 O 0.02967 0.01171 0.04717 25 O -0.02871 0.01153 0.05113 26 O -0.01144 -0.09418 0.06698 27 O 0.18216 -0.34027 0.62928 28 O -0.17338 -0.34094 0.62313 29 O 0.00000 -0.01091 -0.32333 30 O 0.00056 0.00240 0.52770 31 O -0.47140 -0.00991 -0.67008 32 O 0.47143 -0.00997 -0.67002 33 O -0.00135 -0.03511 0.00238 34 O -0.00290 0.02395 0.48619 35 O -0.02443 -0.00998 -0.05602 36 O 0.02416 -0.00940 -0.05749 37 O -0.00274 0.01121 0.06088 38 O 0.00145 -0.05203 1.05951 39 O 0.04356 -0.01021 0.04095 40 O -0.04379 -0.01053 0.04191 41 O 0.00397 0.07112 0.00072 42 O -0.03513 0.08165 0.27782 43 O 0.03210 0.07978 0.28414 44 O 0.00008 0.01722 1.40189 45 O 0.00002 -0.02170 1.40224 46 O 0.00013 0.00914 1.36893 47 Ru -0.00000 0.00675 1.66863 48 Ru -0.00023 0.00754 -2.41216 49 Ru -0.00077 -0.06240 0.38463 50 Ru 0.00074 0.01479 -0.31564 51 Ru -0.00023 -0.03916 -0.02590 52 Ru 0.00003 -0.33207 -0.49436 53 Ru -0.00384 -0.28430 0.38213 54 Ru 0.00378 0.15487 0.12122 55 Ru -0.00001 -0.00748 1.66709 56 Ru -0.00040 -0.01449 -2.38222 57 Ru -0.00173 0.06491 0.42409 58 Ru 0.00099 0.00775 -0.34602 59 Ru -0.00039 -0.02122 -0.06348 60 Ru -0.00100 0.26819 -0.82714 61 Ru -0.00001 0.00042 1.62201 62 Ru -0.00029 -0.00280 -2.39988 63 Ru -0.00189 -0.01479 0.51996 64 Ru 0.00061 -0.01847 -0.34427 65 Ru -0.00047 0.03103 -0.03745 66 Ru -0.00156 0.11015 -0.39677 67 Ru 0.00129 0.64101 -2.25856 68 O -0.00269 -0.10215 0.07606 69 O -0.00253 0.09161 0.13827 70 Ni 0.00085 -0.06401 0.15990 71 Ni 0.00096 0.11451 0.06488 72 Ni -0.00016 -0.02964 -1.05866 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197205 -0.000039 20.165826 ( 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 -0.001704 0.011190 23.358747 ( 0.0000, 0.0000, 0.0000) 9 O 3.196331 0.003413 22.715967 ( 0.0000, 0.0000, 0.0000) 10 O 1.240554 1.549589 21.417026 ( 0.0000, 0.0000, 0.0000) 11 O 5.153401 1.549705 21.417049 ( 0.0000, 0.0000, 0.0000) 12 O -0.008456 0.078214 25.813558 ( 0.0000, 0.0000, 0.0000) 13 O 4.404866 1.549719 24.700423 ( 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 3.196688 3.112961 20.175719 ( 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 -0.001411 3.084763 23.357121 ( 0.0000, 0.0000, 0.0000) 23 O 3.195214 3.100090 22.641587 ( 0.0000, 0.0000, 0.0000) 24 O 1.241800 4.651881 21.409290 ( 0.0000, 0.0000, 0.0000) 25 O 5.150684 4.651095 21.408799 ( 0.0000, 0.0000, 0.0000) 26 O -0.008702 3.040470 25.816702 ( 0.0000, 0.0000, 0.0000) 27 O 4.420505 4.690212 24.676864 ( 0.0000, 0.0000, 0.0000) 28 O 1.966921 4.690312 24.675439 ( 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 3.196598 6.210427 20.172515 ( 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 -0.003523 6.212786 23.306767 ( 0.0000, 0.0000, 0.0000) 38 O 3.196029 6.216525 22.637127 ( 0.0000, 0.0000, 0.0000) 39 O 1.246552 7.781250 21.412364 ( 0.0000, 0.0000, 0.0000) 40 O 5.146366 7.781859 21.411703 ( 0.0000, 0.0000, 0.0000) 41 O -0.003073 6.218926 25.720580 ( 0.0000, 0.0000, 0.0000) 42 O 4.424192 7.739917 24.632531 ( 0.0000, 0.0000, 0.0000) 43 O 1.963661 7.741875 24.631001 ( 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 -0.000908 -0.004694 21.439489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196915 1.551253 21.481429 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194705 0.017101 24.867995 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003521 1.552988 24.753402 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000985 3.108426 21.442735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196265 4.639461 21.464855 ( 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 -0.001385 6.213833 21.443506 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196602 7.796530 21.462022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194009 6.167068 24.660386 ( 0.0000, 0.0000, 0.0000) 68 O 3.198716 -0.059748 26.557298 ( 0.0000, 0.0000, 0.0000) 69 O 1.983906 1.548952 24.704430 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003530 7.742490 24.575293 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003513 4.703350 24.581272 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194110 3.131703 24.652192 ( 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 05:20:54 -1.97 +inf -513.995721 3 1 -0.8504 iter: 2 05:21:52 -1.31 -2.03 -641.795641 35 1 -1.3545 iter: 3 05:22:51 -1.55 -1.18 -512.672413 37 1 -0.9352 iter: 4 05:23:50 -2.22 -2.27 -512.714314 3 1 -1.3707 iter: 5 05:24:48 -2.89 -2.40 -512.578694 4 1 -1.5507 iter: 6 05:25:47 -3.24 -2.67 -512.515320 3 1 -1.6484 iter: 7 05:26:45 -3.51 -3.05 -512.497588 3 1 -1.6696 iter: 8 05:27:44 -4.16 -3.19 -512.497324 3 1 -1.6805 iter: 9 05:28:42 -4.72 -3.39 -512.497727 2 1 -1.6894 iter: 10 05:29:40 -5.01 -3.43 -512.496760 3 1 -1.6917 iter: 11 05:30:39 -4.81 -3.41 -512.510554 3 1 -1.6940 iter: 12 05:31:38 -4.67 -3.05 -512.499148 3 1 -1.6817 iter: 13 05:32:36 -4.96 -3.26 -512.496466 2 1 -1.6967 iter: 14 05:33:34 -5.42 -3.85 -512.496268 2 1 -1.6983 iter: 15 05:34:33 -5.67 -3.97 -512.496924 2 1 -1.7026 iter: 16 05:35:32 -5.94 -3.71 -512.496234 2 1 -1.7009 iter: 17 05:36:31 -6.28 -4.02 -512.496419 2 1 -1.7011 iter: 18 05:37:29 -6.49 -4.15 -512.496331 2 1 -1.7018 iter: 19 05:38:27 -6.66 -4.06 -512.496278 2 1 -1.7015 iter: 20 05:39:26 -6.78 -4.41 -512.496397 2 1 -1.7015 iter: 21 05:40:24 -6.73 -4.34 -512.496257 2 1 -1.7013 iter: 22 05:41:22 -7.13 -4.45 -512.496313 2 1 -1.7014 iter: 23 05:42:21 -7.34 -4.42 -512.496323 2 1 -1.7022 iter: 24 05:43:19 -7.39 -4.59 -512.496339 2 1 -1.7023 iter: 25 05:44:17 -7.35 -4.50 -512.496202 2 1 -1.7025 iter: 26 05:45:16 -7.17 -4.52 -512.496306 2 1 -1.7036 iter: 27 05:46:14 -7.20 -4.75 -512.496263 2 1 -1.7044 iter: 28 05:47:12 -7.36 -4.71 -512.496215 2 1 -1.7045 iter: 29 05:48:11 -7.53 -4.82 -512.496223 2 1 -1.7050 Converged after 29 iterations. Dipole moment: (-57.043446, -51.088852, -0.287227) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.703539) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003371) 1 O ( 0.000000, 0.000000, -0.006587) 2 O ( 0.000000, 0.000000, -0.002282) 3 O ( 0.000000, 0.000000, -0.002284) 4 O ( 0.000000, 0.000000, -0.001600) 5 O ( 0.000000, 0.000000, -0.005841) 6 O ( 0.000000, 0.000000, -0.001397) 7 O ( 0.000000, 0.000000, -0.001395) 8 O ( 0.000000, 0.000000, 0.022189) 9 O ( 0.000000, 0.000000, 0.002324) 10 O ( 0.000000, 0.000000, 0.002472) 11 O ( 0.000000, 0.000000, 0.002409) 12 O ( 0.000000, 0.000000, -0.185717) 13 O ( 0.000000, 0.000000, 0.017402) 14 O ( 0.000000, 0.000000, 0.002272) 15 O ( 0.000000, 0.000000, -0.006742) 16 O ( 0.000000, 0.000000, 0.008979) 17 O ( 0.000000, 0.000000, 0.008974) 18 O ( 0.000000, 0.000000, -0.001466) 19 O ( 0.000000, 0.000000, -0.007101) 20 O ( 0.000000, 0.000000, 0.000145) 21 O ( 0.000000, 0.000000, 0.000149) 22 O ( 0.000000, 0.000000, 0.025449) 23 O ( 0.000000, 0.000000, 0.076732) 24 O ( 0.000000, 0.000000, -0.000417) 25 O ( 0.000000, 0.000000, -0.000375) 26 O ( 0.000000, 0.000000, -0.158885) 27 O ( 0.000000, 0.000000, -0.126010) 28 O ( 0.000000, 0.000000, -0.125630) 29 O ( 0.000000, 0.000000, 0.008144) 30 O ( 0.000000, 0.000000, -0.008813) 31 O ( 0.000000, 0.000000, 0.009310) 32 O ( 0.000000, 0.000000, 0.009306) 33 O ( 0.000000, 0.000000, -0.002661) 34 O ( 0.000000, 0.000000, 0.001248) 35 O ( 0.000000, 0.000000, 0.000727) 36 O ( 0.000000, 0.000000, 0.000731) 37 O ( 0.000000, 0.000000, 0.020453) 38 O ( 0.000000, 0.000000, 0.025462) 39 O ( 0.000000, 0.000000, 0.000737) 40 O ( 0.000000, 0.000000, 0.000778) 41 O ( 0.000000, 0.000000, 0.020207) 42 O ( 0.000000, 0.000000, -0.058367) 43 O ( 0.000000, 0.000000, -0.057548) 44 O ( 0.000000, 0.000000, -0.004736) 45 O ( 0.000000, 0.000000, -0.003269) 46 O ( 0.000000, 0.000000, -0.130736) 47 Ru ( 0.000000, 0.000000, -0.045747) 48 Ru ( 0.000000, 0.000000, 0.577766) 49 Ru ( 0.000000, 0.000000, -0.039946) 50 Ru ( 0.000000, 0.000000, -0.027415) 51 Ru ( 0.000000, 0.000000, 0.109901) 52 Ru ( 0.000000, 0.000000, -0.087943) 53 Ru ( 0.000000, 0.000000, -0.012555) 54 Ru ( 0.000000, 0.000000, -0.841260) 55 Ru ( 0.000000, 0.000000, -0.056825) 56 Ru ( 0.000000, 0.000000, -0.554627) 57 Ru ( 0.000000, 0.000000, -0.016163) 58 Ru ( 0.000000, 0.000000, -0.032940) 59 Ru ( 0.000000, 0.000000, 0.099163) 60 Ru ( 0.000000, 0.000000, 0.164190) 61 Ru ( 0.000000, 0.000000, 0.359438) 62 Ru ( 0.000000, 0.000000, -0.576087) 63 Ru ( 0.000000, 0.000000, 0.025800) 64 Ru ( 0.000000, 0.000000, -0.024341) 65 Ru ( 0.000000, 0.000000, -0.070254) 66 Ru ( 0.000000, 0.000000, 0.151483) 67 Ru ( 0.000000, 0.000000, -1.364268) 68 O ( 0.000000, 0.000000, -0.069149) 69 O ( 0.000000, 0.000000, 0.017435) 70 Ni ( 0.000000, 0.000000, 0.340306) 71 Ni ( 0.000000, 0.000000, 0.312435) 72 Ni ( 0.000000, 0.000000, 0.997206) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.941012 Potential: -537.196720 External: +0.000000 XC: -384.255891 Entropy (-ST): -1.684875 Local: +23.857815 -------------------------- Free energy: -513.338660 Extrapolated: -512.496223 Dipole-layer corrected work functions: 5.666307, 6.537729 eV Spin contamination: 3.822117 electrons Fermi level: -6.10202 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10583 0.16985 -6.23021 0.26092 0 338 -6.06918 0.13954 -6.17446 0.22452 0 339 -6.03065 0.10960 -6.14372 0.20093 0 340 -6.01610 0.09917 -6.09463 0.16051 1 337 -6.12982 0.18969 -6.22677 0.25895 1 338 -6.11059 0.17380 -6.18349 0.23104 1 339 -6.04684 0.12181 -6.10259 0.16714 1 340 -6.00397 0.09093 -6.06043 0.13250 No gap Forces in eV/Ang: 0 O -0.00018 0.02260 -0.37611 1 O 0.00018 0.04095 0.46405 2 O -0.51835 -0.00279 -0.66777 3 O 0.51839 -0.00277 -0.66763 4 O -0.00131 0.07964 0.09441 5 O -0.00129 0.04669 0.43141 6 O -0.03632 0.00334 -0.04204 7 O 0.03601 0.00291 -0.04379 8 O 0.00116 0.03448 -0.00543 9 O -0.00092 0.01835 0.20606 10 O -0.00351 -0.00694 0.03287 11 O 0.00235 -0.00729 0.03364 12 O -0.02090 -0.00044 0.11781 13 O -0.01501 0.10773 0.07125 14 O -0.00021 -0.01378 -0.37450 15 O 0.00054 -0.03104 0.48542 16 O -0.46423 0.01336 -0.66533 17 O 0.46428 0.01337 -0.66526 18 O -0.00351 -0.09661 0.13741 19 O -0.00167 -0.08401 0.41447 20 O -0.04167 0.00693 -0.05725 21 O 0.04119 0.00679 -0.05938 22 O 0.00233 0.03089 0.03704 23 O 0.00222 -0.04538 0.07660 24 O 0.03447 0.01469 0.04813 25 O -0.03301 0.01466 0.05207 26 O -0.01225 -0.11238 0.06440 27 O 0.13190 -0.33089 0.55698 28 O -0.11384 -0.32968 0.57654 29 O -0.00001 -0.01086 -0.32196 30 O 0.00057 0.00156 0.52039 31 O -0.47074 -0.01028 -0.66951 32 O 0.47078 -0.01034 -0.66944 33 O -0.00072 -0.02281 0.01607 34 O -0.00298 0.02508 0.48788 35 O -0.02305 -0.01124 -0.05492 36 O 0.02276 -0.01065 -0.05647 37 O -0.00301 0.01024 0.06817 38 O -0.00055 -0.04963 1.12535 39 O 0.04654 -0.01249 0.04348 40 O -0.04675 -0.01297 0.04390 41 O 0.00305 0.07156 -0.01966 42 O -0.06950 0.05290 0.20284 43 O 0.07740 0.05610 0.21436 44 O 0.00007 0.01837 1.40324 45 O 0.00002 -0.02259 1.40457 46 O 0.00013 0.00917 1.37298 47 Ru -0.00001 0.00710 1.66888 48 Ru -0.00024 0.00677 -2.41123 49 Ru -0.00081 -0.06390 0.37622 50 Ru 0.00074 0.01529 -0.31535 51 Ru -0.00019 -0.04426 -0.01386 52 Ru 0.00016 -0.35279 -0.54709 53 Ru -0.00474 -0.38061 0.41807 54 Ru 0.00348 0.15856 0.12681 55 Ru -0.00001 -0.00805 1.66684 56 Ru -0.00041 -0.01719 -2.37416 57 Ru -0.00183 0.06769 0.42632 58 Ru 0.00105 0.00681 -0.34569 59 Ru -0.00030 -0.02006 -0.05991 60 Ru -0.00097 0.29766 -0.90339 61 Ru -0.00001 0.00068 1.62253 62 Ru -0.00031 0.00023 -2.39341 63 Ru -0.00191 -0.01413 0.51861 64 Ru 0.00067 -0.01807 -0.34457 65 Ru -0.00034 0.03304 -0.02690 66 Ru -0.00166 0.09391 -0.44054 67 Ru -0.00218 0.70526 -2.13560 68 O -0.00211 -0.08076 0.09276 69 O -0.00372 0.10220 0.08106 70 Ni 0.00068 -0.08372 0.18125 71 Ni 0.00020 0.11884 0.05824 72 Ni -0.00041 -0.00185 -0.86588 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 0.000401 20.166236 ( 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 -0.001693 0.011132 23.358799 ( 0.0000, 0.0000, 0.0000) 9 O 3.196315 0.003290 22.716502 ( 0.0000, 0.0000, 0.0000) 10 O 1.240130 1.549389 21.417193 ( 0.0000, 0.0000, 0.0000) 11 O 5.153814 1.549492 21.417228 ( 0.0000, 0.0000, 0.0000) 12 O -0.008775 0.078916 25.814524 ( 0.0000, 0.0000, 0.0000) 13 O 4.404865 1.549997 24.704817 ( 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 3.196652 3.112976 20.177320 ( 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 3.084855 23.357494 ( 0.0000, 0.0000, 0.0000) 23 O 3.195203 3.099661 22.634041 ( 0.0000, 0.0000, 0.0000) 24 O 1.241653 4.652135 21.409491 ( 0.0000, 0.0000, 0.0000) 25 O 5.150830 4.651351 21.409046 ( 0.0000, 0.0000, 0.0000) 26 O -0.008940 3.040180 25.817883 ( 0.0000, 0.0000, 0.0000) 27 O 4.421425 4.688086 24.690769 ( 0.0000, 0.0000, 0.0000) 28 O 1.966286 4.688370 24.689715 ( 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 3.196568 6.209879 20.171988 ( 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 -0.003523 6.212622 23.307946 ( 0.0000, 0.0000, 0.0000) 38 O 3.196021 6.216453 22.644853 ( 0.0000, 0.0000, 0.0000) 39 O 1.246978 7.781126 21.412777 ( 0.0000, 0.0000, 0.0000) 40 O 5.145917 7.781730 21.412128 ( 0.0000, 0.0000, 0.0000) 41 O -0.002993 6.219798 25.721511 ( 0.0000, 0.0000, 0.0000) 42 O 4.425058 7.740662 24.638511 ( 0.0000, 0.0000, 0.0000) 43 O 1.962954 7.742578 24.637145 ( 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 -0.000915 -0.005038 21.439659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196910 1.549222 21.480562 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194708 0.020124 24.871947 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003512 1.553814 24.755470 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000993 3.108279 21.443039 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196264 4.639586 21.461383 ( 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 -0.001397 6.213768 21.443181 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196588 7.798750 21.460839 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194033 6.166031 24.620399 ( 0.0000, 0.0000, 0.0000) 68 O 3.198664 -0.061580 26.559674 ( 0.0000, 0.0000, 0.0000) 69 O 1.983865 1.549250 24.708865 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003520 7.743046 24.576586 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003488 4.704704 24.582196 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194164 3.131086 24.628539 ( 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 05:50:24 -1.98 +inf -512.961706 4 1 -1.4279 iter: 2 05:51:22 -1.92 -2.36 -547.046001 37 1 -0.2029 iter: 3 05:52:21 -2.02 -1.37 -513.113385 4 1 -0.6204 iter: 4 05:53:20 -2.76 -2.18 -512.647196 4 1 -1.2405 iter: 5 05:54:18 -3.26 -2.72 -512.636156 3 1 -1.4805 iter: 6 05:55:16 -3.56 -2.93 -512.637747 3 1 -1.5653 iter: 7 05:56:15 -3.89 -3.07 -512.630342 3 1 -1.6072 iter: 8 05:57:13 -4.34 -3.23 -512.627750 3 1 -1.6117 iter: 9 05:58:11 -4.73 -3.42 -512.632037 2 1 -1.6108 iter: 10 05:59:10 -4.58 -3.19 -512.659846 2 1 -1.6220 iter: 11 06:00:08 -4.61 -2.84 -512.626178 3 1 -1.6208 iter: 12 06:01:07 -4.90 -3.40 -512.628085 2 1 -1.6253 iter: 13 06:02:05 -5.01 -3.45 -512.626675 3 1 -1.6224 iter: 14 06:03:04 -5.18 -3.78 -512.628261 2 1 -1.6314 iter: 15 06:04:02 -5.47 -3.50 -512.626965 2 1 -1.6290 iter: 16 06:05:01 -5.75 -3.92 -512.626958 2 1 -1.6284 iter: 17 06:05:59 -6.10 -3.91 -512.627005 2 1 -1.6275 iter: 18 06:06:57 -6.46 -4.05 -512.626862 2 1 -1.6270 iter: 19 06:07:56 -6.66 -4.17 -512.627036 2 1 -1.6267 iter: 20 06:08:55 -6.46 -4.09 -512.626845 2 1 -1.6236 iter: 21 06:09:53 -6.74 -4.16 -512.626815 2 1 -1.6243 iter: 22 06:10:52 -6.90 -4.27 -512.626831 2 1 -1.6240 iter: 23 06:11:51 -7.07 -4.50 -512.626789 2 1 -1.6231 iter: 24 06:12:49 -7.07 -4.65 -512.626772 2 1 -1.6225 iter: 25 06:13:48 -7.01 -4.69 -512.626699 2 1 -1.6218 iter: 26 06:14:46 -7.16 -4.81 -512.626651 2 1 -1.6204 iter: 27 06:15:45 -7.40 -4.36 -512.626677 2 1 -1.6208 Converged after 27 iterations. Dipole moment: (-57.020488, -51.140542, -0.297263) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.622082) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003156) 1 O ( 0.000000, 0.000000, -0.006495) 2 O ( 0.000000, 0.000000, -0.002398) 3 O ( 0.000000, 0.000000, -0.002400) 4 O ( 0.000000, 0.000000, -0.003749) 5 O ( 0.000000, 0.000000, -0.006092) 6 O ( 0.000000, 0.000000, -0.001439) 7 O ( 0.000000, 0.000000, -0.001435) 8 O ( 0.000000, 0.000000, 0.022942) 9 O ( 0.000000, 0.000000, 0.000507) 10 O ( 0.000000, 0.000000, 0.002346) 11 O ( 0.000000, 0.000000, 0.002277) 12 O ( 0.000000, 0.000000, -0.186931) 13 O ( 0.000000, 0.000000, 0.016923) 14 O ( 0.000000, 0.000000, 0.002230) 15 O ( 0.000000, 0.000000, -0.006708) 16 O ( 0.000000, 0.000000, 0.008988) 17 O ( 0.000000, 0.000000, 0.008982) 18 O ( 0.000000, 0.000000, -0.003154) 19 O ( 0.000000, 0.000000, -0.007143) 20 O ( 0.000000, 0.000000, 0.000173) 21 O ( 0.000000, 0.000000, 0.000179) 22 O ( 0.000000, 0.000000, 0.025030) 23 O ( 0.000000, 0.000000, 0.071500) 24 O ( 0.000000, 0.000000, -0.000826) 25 O ( 0.000000, 0.000000, -0.000783) 26 O ( 0.000000, 0.000000, -0.159881) 27 O ( 0.000000, 0.000000, -0.112964) 28 O ( 0.000000, 0.000000, -0.112740) 29 O ( 0.000000, 0.000000, 0.008295) 30 O ( 0.000000, 0.000000, -0.008710) 31 O ( 0.000000, 0.000000, 0.009246) 32 O ( 0.000000, 0.000000, 0.009241) 33 O ( 0.000000, 0.000000, -0.003497) 34 O ( 0.000000, 0.000000, 0.001106) 35 O ( 0.000000, 0.000000, 0.000716) 36 O ( 0.000000, 0.000000, 0.000723) 37 O ( 0.000000, 0.000000, 0.020510) 38 O ( 0.000000, 0.000000, 0.017371) 39 O ( 0.000000, 0.000000, 0.000547) 40 O ( 0.000000, 0.000000, 0.000588) 41 O ( 0.000000, 0.000000, 0.019841) 42 O ( 0.000000, 0.000000, -0.055049) 43 O ( 0.000000, 0.000000, -0.054300) 44 O ( 0.000000, 0.000000, -0.004489) 45 O ( 0.000000, 0.000000, -0.002639) 46 O ( 0.000000, 0.000000, -0.129984) 47 Ru ( 0.000000, 0.000000, -0.048615) 48 Ru ( 0.000000, 0.000000, 0.578202) 49 Ru ( 0.000000, 0.000000, -0.039396) 50 Ru ( 0.000000, 0.000000, -0.027957) 51 Ru ( 0.000000, 0.000000, 0.110654) 52 Ru ( 0.000000, 0.000000, -0.112403) 53 Ru ( 0.000000, 0.000000, -0.006041) 54 Ru ( 0.000000, 0.000000, -0.841998) 55 Ru ( 0.000000, 0.000000, -0.057086) 56 Ru ( 0.000000, 0.000000, -0.551547) 57 Ru ( 0.000000, 0.000000, -0.016041) 58 Ru ( 0.000000, 0.000000, -0.033367) 59 Ru ( 0.000000, 0.000000, 0.099087) 60 Ru ( 0.000000, 0.000000, 0.146077) 61 Ru ( 0.000000, 0.000000, 0.360872) 62 Ru ( 0.000000, 0.000000, -0.574287) 63 Ru ( 0.000000, 0.000000, 0.025016) 64 Ru ( 0.000000, 0.000000, -0.024322) 65 Ru ( 0.000000, 0.000000, -0.072328) 66 Ru ( 0.000000, 0.000000, 0.137357) 67 Ru ( 0.000000, 0.000000, -1.254086) 68 O ( 0.000000, 0.000000, -0.064885) 69 O ( 0.000000, 0.000000, 0.016938) 70 Ni ( 0.000000, 0.000000, 0.341498) 71 Ni ( 0.000000, 0.000000, 0.308519) 72 Ni ( 0.000000, 0.000000, 0.990248) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.855595 Potential: -538.020450 External: +0.000000 XC: -384.465058 Entropy (-ST): -1.689656 Local: +23.848064 -------------------------- Free energy: -513.471505 Extrapolated: -512.626677 Dipole-layer corrected work functions: 5.666648, 6.568518 eV Spin contamination: 3.764775 electrons Fermi level: -6.11758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12139 0.16983 -6.24550 0.26077 0 338 -6.08438 0.13925 -6.18742 0.22261 0 339 -6.04092 0.10574 -6.15632 0.19855 0 340 -6.03783 0.10352 -6.10874 0.15931 1 337 -6.14684 0.19087 -6.23948 0.25729 1 338 -6.12588 0.17358 -6.19465 0.22789 1 339 -6.06405 0.12309 -6.11706 0.16623 1 340 -6.02942 0.09761 -6.07649 0.13290 No gap Forces in eV/Ang: 0 O -0.00019 0.02304 -0.37621 1 O 0.00020 0.04115 0.47096 2 O -0.51847 -0.00282 -0.66753 3 O 0.51850 -0.00280 -0.66738 4 O -0.00124 0.09137 0.07714 5 O -0.00132 0.04324 0.43124 6 O -0.03869 0.00460 -0.03868 7 O 0.03836 0.00418 -0.04049 8 O 0.00132 0.03910 -0.00171 9 O -0.00089 0.01941 0.21575 10 O -0.00408 -0.00764 0.03237 11 O 0.00252 -0.00757 0.03313 12 O -0.01948 -0.00135 0.12942 13 O -0.01225 0.12156 0.03366 14 O -0.00021 -0.01471 -0.37376 15 O 0.00056 -0.03076 0.48755 16 O -0.46332 0.01363 -0.66525 17 O 0.46338 0.01364 -0.66518 18 O -0.00266 -0.13089 0.11273 19 O -0.00174 -0.08046 0.41668 20 O -0.04153 0.00655 -0.05630 21 O 0.04104 0.00640 -0.05849 22 O 0.00246 0.04801 0.04301 23 O -0.00223 -0.03470 0.09716 24 O 0.03597 0.01407 0.04418 25 O -0.03427 0.01392 0.04823 26 O -0.01189 -0.12179 0.06706 27 O 0.07547 -0.29982 0.51009 28 O -0.06906 -0.31246 0.49810 29 O -0.00001 -0.01069 -0.32191 30 O 0.00057 0.00045 0.51483 31 O -0.47063 -0.01046 -0.66985 32 O 0.47067 -0.01052 -0.66978 33 O -0.00001 -0.00408 0.02162 34 O -0.00304 0.02588 0.48903 35 O -0.02194 -0.01244 -0.05358 36 O 0.02163 -0.01183 -0.05520 37 O -0.00261 0.01058 0.06906 38 O 0.00366 -0.04872 1.02450 39 O 0.04402 -0.01273 0.04217 40 O -0.04411 -0.01336 0.04211 41 O 0.00194 0.07153 -0.02315 42 O -0.10786 0.02147 0.14851 43 O 0.11739 0.02751 0.16331 44 O 0.00008 0.01968 1.39995 45 O 0.00002 -0.02393 1.40267 46 O 0.00014 0.00942 1.37192 47 Ru -0.00001 0.00697 1.66854 48 Ru -0.00025 0.00581 -2.41451 49 Ru -0.00088 -0.06423 0.36229 50 Ru 0.00077 0.01551 -0.31596 51 Ru -0.00012 -0.04960 -0.00493 52 Ru -0.00006 -0.36112 -0.58620 53 Ru -0.00378 -0.45591 0.43581 54 Ru 0.00338 0.15733 0.12527 55 Ru -0.00002 -0.00823 1.66592 56 Ru -0.00042 -0.01797 -2.37108 57 Ru -0.00191 0.06940 0.42501 58 Ru 0.00111 0.00555 -0.34590 59 Ru -0.00016 -0.01670 -0.05670 60 Ru -0.00112 0.31280 -0.94847 61 Ru -0.00001 0.00091 1.62298 62 Ru -0.00033 0.00186 -2.39251 63 Ru -0.00194 -0.01281 0.51096 64 Ru 0.00074 -0.01710 -0.34558 65 Ru -0.00021 0.03488 -0.02036 66 Ru -0.00178 0.07549 -0.46299 67 Ru 0.00584 0.68907 -1.82873 68 O -0.00189 -0.06123 0.12381 69 O 0.00213 0.11268 0.02641 70 Ni 0.00099 -0.09805 0.19421 71 Ni 0.00002 0.11324 0.05548 72 Ni -0.00016 0.01867 -0.70107 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197155 0.001097 20.166501 ( 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 -0.001678 0.011155 23.358911 ( 0.0000, 0.0000, 0.0000) 9 O 3.196298 0.003189 22.717391 ( 0.0000, 0.0000, 0.0000) 10 O 1.239665 1.549157 21.417395 ( 0.0000, 0.0000, 0.0000) 11 O 5.154261 1.549253 21.417444 ( 0.0000, 0.0000, 0.0000) 12 O -0.009112 0.079654 25.815852 ( 0.0000, 0.0000, 0.0000) 13 O 4.404870 1.550602 24.709050 ( 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 3.196624 3.112413 20.178774 ( 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 -0.001306 3.085244 23.358021 ( 0.0000, 0.0000, 0.0000) 23 O 3.195116 3.099351 22.626209 ( 0.0000, 0.0000, 0.0000) 24 O 1.241531 4.652408 21.409690 ( 0.0000, 0.0000, 0.0000) 25 O 5.150954 4.651624 21.409298 ( 0.0000, 0.0000, 0.0000) 26 O -0.009200 3.039654 25.819254 ( 0.0000, 0.0000, 0.0000) 27 O 4.421688 4.685994 24.705526 ( 0.0000, 0.0000, 0.0000) 28 O 1.966169 4.686261 24.704378 ( 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 3.196545 6.209549 20.171526 ( 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 -0.003518 6.212454 23.309289 ( 0.0000, 0.0000, 0.0000) 38 O 3.196083 6.216328 22.652272 ( 0.0000, 0.0000, 0.0000) 39 O 1.247420 7.780979 21.413239 ( 0.0000, 0.0000, 0.0000) 40 O 5.145453 7.781576 21.412597 ( 0.0000, 0.0000, 0.0000) 41 O -0.002921 6.220799 25.722463 ( 0.0000, 0.0000, 0.0000) 42 O 4.425334 7.741003 24.644349 ( 0.0000, 0.0000, 0.0000) 43 O 1.962879 7.742925 24.643227 ( 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 -0.000923 -0.005529 21.439951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196902 1.546619 21.478585 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194727 0.021986 24.876836 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003500 1.554821 24.757786 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000999 3.108156 21.443356 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196259 4.640174 21.456238 ( 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 -0.001409 6.213759 21.442893 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196569 7.800966 21.458886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194191 6.165193 24.580408 ( 0.0000, 0.0000, 0.0000) 68 O 3.198610 -0.063343 26.562769 ( 0.0000, 0.0000, 0.0000) 69 O 1.983948 1.549819 24.712858 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003503 7.743368 24.578311 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003463 4.706166 24.583225 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194230 3.130667 24.604723 ( 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 06:17:58 -1.96 +inf -513.238718 4 1 -1.2557 iter: 2 06:18:57 -1.75 -2.27 -564.447311 34 1 -0.3832 iter: 3 06:19:56 -1.88 -1.31 -513.203899 4 1 -0.6451 iter: 4 06:20:55 -2.63 -2.18 -512.751123 4 1 -1.2091 iter: 5 06:21:54 -3.21 -2.72 -512.768449 3 1 -1.3940 iter: 6 06:22:53 -3.50 -2.84 -512.752393 3 1 -1.4789 iter: 7 06:23:52 -3.80 -3.06 -512.743238 3 1 -1.5180 iter: 8 06:24:52 -4.37 -3.15 -512.742569 3 1 -1.5038 iter: 9 06:25:50 -4.70 -3.20 -512.740170 2 1 -1.5222 iter: 10 06:26:50 -4.90 -3.51 -512.741053 3 1 -1.5318 iter: 11 06:27:48 -5.08 -3.32 -512.740402 3 1 -1.5202 iter: 12 06:28:47 -4.99 -3.31 -512.740310 3 1 -1.5339 iter: 13 06:29:46 -5.23 -3.48 -512.738589 3 1 -1.5320 iter: 14 06:30:45 -5.23 -3.71 -512.738711 2 1 -1.5284 iter: 15 06:31:44 -5.48 -3.82 -512.738924 2 1 -1.5298 iter: 16 06:32:43 -6.03 -3.92 -512.738843 2 1 -1.5284 iter: 17 06:33:42 -6.53 -3.95 -512.738643 2 1 -1.5268 iter: 18 06:34:41 -6.86 -4.15 -512.738774 2 1 -1.5258 iter: 19 06:35:40 -6.52 -4.18 -512.738471 2 1 -1.5230 iter: 20 06:36:39 -6.56 -4.19 -512.738580 2 1 -1.5209 iter: 21 06:37:38 -6.73 -4.53 -512.738516 2 1 -1.5198 iter: 22 06:38:37 -6.90 -4.48 -512.738506 2 1 -1.5178 iter: 23 06:39:35 -7.02 -4.69 -512.738422 2 1 -1.5161 iter: 24 06:40:34 -7.32 -4.45 -512.738474 2 1 -1.5163 iter: 25 06:41:33 -7.39 -4.57 -512.738401 2 1 -1.5152 iter: 26 06:42:32 -7.05 -4.83 -512.738368 2 1 -1.5134 iter: 27 06:43:31 -7.12 -4.80 -512.738277 2 1 -1.5121 iter: 28 06:44:30 -7.53 -4.79 -512.738280 2 1 -1.5113 Converged after 28 iterations. Dipole moment: (-56.995903, -51.150804, -0.307559) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.513878) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002999) 1 O ( 0.000000, 0.000000, -0.006368) 2 O ( 0.000000, 0.000000, -0.002514) 3 O ( 0.000000, 0.000000, -0.002517) 4 O ( 0.000000, 0.000000, -0.005937) 5 O ( 0.000000, 0.000000, -0.006340) 6 O ( 0.000000, 0.000000, -0.001483) 7 O ( 0.000000, 0.000000, -0.001477) 8 O ( 0.000000, 0.000000, 0.023869) 9 O ( 0.000000, 0.000000, -0.000999) 10 O ( 0.000000, 0.000000, 0.002205) 11 O ( 0.000000, 0.000000, 0.002129) 12 O ( 0.000000, 0.000000, -0.188621) 13 O ( 0.000000, 0.000000, 0.016061) 14 O ( 0.000000, 0.000000, 0.002205) 15 O ( 0.000000, 0.000000, -0.006671) 16 O ( 0.000000, 0.000000, 0.008959) 17 O ( 0.000000, 0.000000, 0.008953) 18 O ( 0.000000, 0.000000, -0.004830) 19 O ( 0.000000, 0.000000, -0.007203) 20 O ( 0.000000, 0.000000, 0.000203) 21 O ( 0.000000, 0.000000, 0.000211) 22 O ( 0.000000, 0.000000, 0.024705) 23 O ( 0.000000, 0.000000, 0.066481) 24 O ( 0.000000, 0.000000, -0.001222) 25 O ( 0.000000, 0.000000, -0.001176) 26 O ( 0.000000, 0.000000, -0.160867) 27 O ( 0.000000, 0.000000, -0.095872) 28 O ( 0.000000, 0.000000, -0.095766) 29 O ( 0.000000, 0.000000, 0.008381) 30 O ( 0.000000, 0.000000, -0.008559) 31 O ( 0.000000, 0.000000, 0.009168) 32 O ( 0.000000, 0.000000, 0.009164) 33 O ( 0.000000, 0.000000, -0.004296) 34 O ( 0.000000, 0.000000, 0.000919) 35 O ( 0.000000, 0.000000, 0.000722) 36 O ( 0.000000, 0.000000, 0.000731) 37 O ( 0.000000, 0.000000, 0.020664) 38 O ( 0.000000, 0.000000, 0.008203) 39 O ( 0.000000, 0.000000, 0.000429) 40 O ( 0.000000, 0.000000, 0.000469) 41 O ( 0.000000, 0.000000, 0.020455) 42 O ( 0.000000, 0.000000, -0.049793) 43 O ( 0.000000, 0.000000, -0.049078) 44 O ( 0.000000, 0.000000, -0.004442) 45 O ( 0.000000, 0.000000, -0.002131) 46 O ( 0.000000, 0.000000, -0.129699) 47 Ru ( 0.000000, 0.000000, -0.051132) 48 Ru ( 0.000000, 0.000000, 0.578710) 49 Ru ( 0.000000, 0.000000, -0.037593) 50 Ru ( 0.000000, 0.000000, -0.028258) 51 Ru ( 0.000000, 0.000000, 0.111302) 52 Ru ( 0.000000, 0.000000, -0.135011) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.842866) 55 Ru ( 0.000000, 0.000000, -0.057901) 56 Ru ( 0.000000, 0.000000, -0.549285) 57 Ru ( 0.000000, 0.000000, -0.016008) 58 Ru ( 0.000000, 0.000000, -0.033727) 59 Ru ( 0.000000, 0.000000, 0.099155) 60 Ru ( 0.000000, 0.000000, 0.125689) 61 Ru ( 0.000000, 0.000000, 0.361748) 62 Ru ( 0.000000, 0.000000, -0.573970) 63 Ru ( 0.000000, 0.000000, 0.024872) 64 Ru ( 0.000000, 0.000000, -0.024389) 65 Ru ( 0.000000, 0.000000, -0.074145) 66 Ru ( 0.000000, 0.000000, 0.121724) 67 Ru ( 0.000000, 0.000000, -1.122760) 68 O ( 0.000000, 0.000000, -0.059389) 69 O ( 0.000000, 0.000000, 0.016083) 70 Ni ( 0.000000, 0.000000, 0.344702) 71 Ni ( 0.000000, 0.000000, 0.300822) 72 Ni ( 0.000000, 0.000000, 0.980499) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.937867 Potential: -539.002804 External: +0.000000 XC: -384.653733 Entropy (-ST): -1.694994 Local: +23.827888 -------------------------- Free energy: -513.585777 Extrapolated: -512.738280 Dipole-layer corrected work functions: 5.667090, 6.600198 eV Spin contamination: 3.686367 electrons Fermi level: -6.13364 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13934 0.17141 -6.26166 0.26083 0 338 -6.10528 0.14318 -6.20037 0.22029 0 339 -6.05985 0.10782 -6.16912 0.19592 0 340 -6.05354 0.10327 -6.12161 0.15665 1 337 -6.16536 0.19288 -6.25099 0.25459 1 338 -6.14119 0.17295 -6.20439 0.22328 1 339 -6.08318 0.12549 -6.13168 0.16503 1 340 -6.05374 0.10341 -6.09295 0.13321 No gap Forces in eV/Ang: 0 O -0.00021 0.02328 -0.37668 1 O 0.00023 0.04147 0.47701 2 O -0.51916 -0.00281 -0.66746 3 O 0.51919 -0.00278 -0.66731 4 O -0.00114 0.09530 0.05379 5 O -0.00136 0.03937 0.43027 6 O -0.04036 0.00573 -0.03596 7 O 0.04003 0.00531 -0.03784 8 O 0.00135 0.03892 0.00272 9 O -0.00080 0.02227 0.20907 10 O -0.00602 -0.00954 0.02973 11 O 0.00403 -0.00893 0.03056 12 O -0.01700 0.00033 0.13564 13 O -0.01481 0.12068 -0.01762 14 O -0.00022 -0.01544 -0.37331 15 O 0.00057 -0.03077 0.48801 16 O -0.46328 0.01378 -0.66522 17 O 0.46334 0.01380 -0.66515 18 O -0.00157 -0.15550 0.07452 19 O -0.00182 -0.07717 0.41791 20 O -0.04124 0.00630 -0.05487 21 O 0.04074 0.00614 -0.05712 22 O 0.00232 0.06460 0.04565 23 O -0.00226 -0.01313 0.13736 24 O 0.03273 0.01539 0.03706 25 O -0.03099 0.01500 0.04126 26 O -0.01098 -0.12374 0.06883 27 O -0.02333 -0.27663 0.42333 28 O 0.02602 -0.29281 0.41893 29 O -0.00002 -0.01048 -0.32205 30 O 0.00058 -0.00114 0.51056 31 O -0.47141 -0.01055 -0.67023 32 O 0.47145 -0.01061 -0.67015 33 O 0.00056 0.01290 0.01845 34 O -0.00311 0.02711 0.48932 35 O -0.02060 -0.01376 -0.05219 36 O 0.02029 -0.01315 -0.05386 37 O -0.00211 0.00774 0.06819 38 O 0.00674 -0.04389 0.79857 39 O 0.03719 -0.01335 0.03923 40 O -0.03703 -0.01394 0.03875 41 O 0.00072 0.06730 -0.03014 42 O -0.13436 -0.01388 0.09875 43 O 0.15073 -0.00519 0.11630 44 O 0.00008 0.02045 1.39809 45 O 0.00002 -0.02475 1.40229 46 O 0.00014 0.00965 1.37119 47 Ru -0.00002 0.00703 1.66859 48 Ru -0.00025 0.00497 -2.41630 49 Ru -0.00097 -0.06315 0.34122 50 Ru 0.00078 0.01581 -0.31639 51 Ru -0.00010 -0.04981 0.00846 52 Ru -0.00045 -0.35077 -0.59081 53 Ru -0.00285 -0.50431 0.43893 54 Ru 0.00359 0.14872 0.12139 55 Ru -0.00002 -0.00854 1.66540 56 Ru -0.00043 -0.01826 -2.36736 57 Ru -0.00194 0.06923 0.41716 58 Ru 0.00116 0.00387 -0.34687 59 Ru 0.00005 -0.01408 -0.04677 60 Ru -0.00119 0.29600 -0.95148 61 Ru -0.00002 0.00098 1.62386 62 Ru -0.00035 0.00325 -2.39139 63 Ru -0.00195 -0.01030 0.49486 64 Ru 0.00078 -0.01589 -0.34657 65 Ru -0.00004 0.03361 -0.01089 66 Ru -0.00155 0.06848 -0.45713 67 Ru 0.00230 0.68354 -1.35489 68 O -0.00194 -0.04285 0.16623 69 O 0.00836 0.11625 -0.02559 70 Ni 0.00168 -0.10701 0.20045 71 Ni -0.00015 0.10431 0.06753 72 Ni 0.00186 0.02765 -0.54292 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O NiO Ru 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 3.197126 0.002114 20.166558 ( 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 -0.001657 0.011248 23.359112 ( 0.0000, 0.0000, 0.0000) 9 O 3.196279 0.003170 22.718710 ( 0.0000, 0.0000, 0.0000) 10 O 1.239105 1.548849 21.417646 ( 0.0000, 0.0000, 0.0000) 11 O 5.154789 1.548947 21.417713 ( 0.0000, 0.0000, 0.0000) 12 O -0.009483 0.080502 25.817723 ( 0.0000, 0.0000, 0.0000) 13 O 4.404782 1.551515 24.712949 ( 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 3.196608 3.111107 20.179957 ( 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 -0.001241 3.086071 23.358745 ( 0.0000, 0.0000, 0.0000) 23 O 3.195012 3.099336 22.618345 ( 0.0000, 0.0000, 0.0000) 24 O 1.241401 4.652763 21.409883 ( 0.0000, 0.0000, 0.0000) 25 O 5.151091 4.651974 21.409562 ( 0.0000, 0.0000, 0.0000) 26 O -0.009498 3.038800 25.820957 ( 0.0000, 0.0000, 0.0000) 27 O 4.420415 4.683416 24.721548 ( 0.0000, 0.0000, 0.0000) 28 O 1.967556 4.683578 24.720413 ( 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 3.196529 6.209461 20.171001 ( 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 -0.003508 6.212232 23.310918 ( 0.0000, 0.0000, 0.0000) 38 O 3.196216 6.216155 22.658484 ( 0.0000, 0.0000, 0.0000) 39 O 1.247870 7.780777 21.413793 ( 0.0000, 0.0000, 0.0000) 40 O 5.144982 7.781367 21.413150 ( 0.0000, 0.0000, 0.0000) 41 O -0.002857 6.221993 25.723365 ( 0.0000, 0.0000, 0.0000) 42 O 4.424951 7.740796 24.650359 ( 0.0000, 0.0000, 0.0000) 43 O 1.963625 7.742788 24.649596 ( 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 -0.006184 21.440491 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196885 1.543143 21.475081 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194760 0.022324 24.883275 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003475 1.556128 24.760571 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001003 3.108029 21.443760 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196249 4.641163 21.448480 ( 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 -0.001420 6.213801 21.442683 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196549 7.803507 21.455864 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194317 6.165606 24.540411 ( 0.0000, 0.0000, 0.0000) 68 O 3.198544 -0.065138 26.567212 ( 0.0000, 0.0000, 0.0000) 69 O 1.984184 1.550753 24.716453 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003468 7.743375 24.580738 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003437 4.707872 24.584734 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194345 3.130340 24.579308 ( 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 06:46:44 -1.91 +inf -513.772287 3 1 -0.9355 iter: 2 06:47:42 -1.48 -2.13 -602.553962 34 1 -0.4517 iter: 3 06:48:41 -1.67 -1.24 -513.160910 36 1 -0.6530 iter: 4 06:49:40 -2.44 -2.23 -512.954257 4 1 -1.0902 iter: 5 06:50:38 -3.08 -2.47 -512.902402 3 1 -1.2571 iter: 6 06:51:36 -3.37 -2.67 -512.840918 3 1 -1.3601 iter: 7 06:52:34 -3.65 -3.05 -512.831431 3 1 -1.4023 iter: 8 06:53:32 -4.27 -3.08 -512.831902 3 1 -1.3777 iter: 9 06:54:31 -4.56 -3.09 -512.826104 3 1 -1.4020 iter: 10 06:55:29 -5.07 -3.43 -512.824882 3 1 -1.4065 iter: 11 06:56:27 -4.92 -3.45 -512.824343 3 1 -1.4033 iter: 12 06:57:26 -5.02 -3.56 -512.824429 2 1 -1.4065 iter: 13 06:58:24 -5.30 -3.72 -512.823448 3 1 -1.4062 iter: 14 06:59:22 -5.42 -3.72 -512.824697 3 1 -1.4009 iter: 15 07:00:21 -5.42 -3.61 -512.824246 2 1 -1.4019 iter: 16 07:01:19 -6.08 -3.89 -512.823900 2 1 -1.3995 iter: 17 07:02:17 -6.36 -3.96 -512.823806 2 1 -1.3974 iter: 18 07:03:16 -6.68 -4.15 -512.823916 2 1 -1.3955 iter: 19 07:04:14 -6.50 -4.13 -512.823663 2 1 -1.3914 iter: 20 07:05:12 -6.64 -4.25 -512.823818 2 1 -1.3902 iter: 21 07:06:11 -6.76 -4.35 -512.823745 1 1 -1.3890 iter: 22 07:07:09 -6.80 -4.20 -512.823693 2 1 -1.3860 iter: 23 07:08:08 -6.86 -4.37 -512.823629 2 1 -1.3829 iter: 24 07:09:06 -6.95 -4.33 -512.823639 2 1 -1.3812 iter: 25 07:10:05 -7.08 -4.67 -512.823567 2 1 -1.3799 iter: 26 07:11:04 -7.41 -4.75 -512.823588 2 1 -1.3786 Converged after 26 iterations. Dipole moment: (-56.968695, -51.098900, -0.318377) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.383875) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002924) 1 O ( 0.000000, 0.000000, -0.006228) 2 O ( 0.000000, 0.000000, -0.002579) 3 O ( 0.000000, 0.000000, -0.002582) 4 O ( 0.000000, 0.000000, -0.008011) 5 O ( 0.000000, 0.000000, -0.006544) 6 O ( 0.000000, 0.000000, -0.001503) 7 O ( 0.000000, 0.000000, -0.001496) 8 O ( 0.000000, 0.000000, 0.024742) 9 O ( 0.000000, 0.000000, -0.001796) 10 O ( 0.000000, 0.000000, 0.002097) 11 O ( 0.000000, 0.000000, 0.002016) 12 O ( 0.000000, 0.000000, -0.189719) 13 O ( 0.000000, 0.000000, 0.015283) 14 O ( 0.000000, 0.000000, 0.002209) 15 O ( 0.000000, 0.000000, -0.006662) 16 O ( 0.000000, 0.000000, 0.008874) 17 O ( 0.000000, 0.000000, 0.008868) 18 O ( 0.000000, 0.000000, -0.006350) 19 O ( 0.000000, 0.000000, -0.007253) 20 O ( 0.000000, 0.000000, 0.000233) 21 O ( 0.000000, 0.000000, 0.000242) 22 O ( 0.000000, 0.000000, 0.024418) 23 O ( 0.000000, 0.000000, 0.062528) 24 O ( 0.000000, 0.000000, -0.001556) 25 O ( 0.000000, 0.000000, -0.001506) 26 O ( 0.000000, 0.000000, -0.160906) 27 O ( 0.000000, 0.000000, -0.078128) 28 O ( 0.000000, 0.000000, -0.078096) 29 O ( 0.000000, 0.000000, 0.008387) 30 O ( 0.000000, 0.000000, -0.008433) 31 O ( 0.000000, 0.000000, 0.009071) 32 O ( 0.000000, 0.000000, 0.009066) 33 O ( 0.000000, 0.000000, -0.005096) 34 O ( 0.000000, 0.000000, 0.000721) 35 O ( 0.000000, 0.000000, 0.000743) 36 O ( 0.000000, 0.000000, 0.000753) 37 O ( 0.000000, 0.000000, 0.020835) 38 O ( 0.000000, 0.000000, 0.000540) 39 O ( 0.000000, 0.000000, 0.000350) 40 O ( 0.000000, 0.000000, 0.000390) 41 O ( 0.000000, 0.000000, 0.024492) 42 O ( 0.000000, 0.000000, -0.043275) 43 O ( 0.000000, 0.000000, -0.042614) 44 O ( 0.000000, 0.000000, -0.004730) 45 O ( 0.000000, 0.000000, -0.001970) 46 O ( 0.000000, 0.000000, -0.129436) 47 Ru ( 0.000000, 0.000000, -0.052314) 48 Ru ( 0.000000, 0.000000, 0.576757) 49 Ru ( 0.000000, 0.000000, -0.034927) 50 Ru ( 0.000000, 0.000000, -0.028318) 51 Ru ( 0.000000, 0.000000, 0.111320) 52 Ru ( 0.000000, 0.000000, -0.150756) 53 Ru ( 0.000000, 0.000000, 0.003124) 54 Ru ( 0.000000, 0.000000, -0.840975) 55 Ru ( 0.000000, 0.000000, -0.058479) 56 Ru ( 0.000000, 0.000000, -0.547078) 57 Ru ( 0.000000, 0.000000, -0.015892) 58 Ru ( 0.000000, 0.000000, -0.033986) 59 Ru ( 0.000000, 0.000000, 0.099567) 60 Ru ( 0.000000, 0.000000, 0.105690) 61 Ru ( 0.000000, 0.000000, 0.360634) 62 Ru ( 0.000000, 0.000000, -0.573726) 63 Ru ( 0.000000, 0.000000, 0.025679) 64 Ru ( 0.000000, 0.000000, -0.024462) 65 Ru ( 0.000000, 0.000000, -0.074791) 66 Ru ( 0.000000, 0.000000, 0.106407) 67 Ru ( 0.000000, 0.000000, -0.994507) 68 O ( 0.000000, 0.000000, -0.055085) 69 O ( 0.000000, 0.000000, 0.015315) 70 Ni ( 0.000000, 0.000000, 0.350128) 71 Ni ( 0.000000, 0.000000, 0.292348) 72 Ni ( 0.000000, 0.000000, 0.970170) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.159343 Potential: -540.095652 External: +0.000000 XC: -384.837286 Entropy (-ST): -1.699310 Local: +23.799662 -------------------------- Free energy: -513.673243 Extrapolated: -512.823588 Dipole-layer corrected work functions: 5.667227, 6.633157 eV Spin contamination: 3.625650 electrons Fermi level: -6.15019 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16195 0.17645 -6.27891 0.26122 0 338 -6.13071 0.15048 -6.21331 0.21759 0 339 -6.08009 0.11053 -6.18249 0.19335 0 340 -6.06865 0.10225 -6.13390 0.15312 1 337 -6.18529 0.19562 -6.26066 0.25038 1 338 -6.15708 0.17240 -6.21326 0.21755 1 339 -6.10469 0.12939 -6.14680 0.16384 1 340 -6.07609 0.10759 -6.10964 0.13333 No gap Forces in eV/Ang: 0 O -0.00022 0.02337 -0.37666 1 O 0.00026 0.04231 0.48195 2 O -0.51804 -0.00280 -0.66750 3 O 0.51806 -0.00278 -0.66735 4 O -0.00098 0.08968 0.01154 5 O -0.00138 0.03487 0.43190 6 O -0.04063 0.00676 -0.03336 7 O 0.04028 0.00637 -0.03529 8 O 0.00145 0.03668 0.01395 9 O -0.00092 0.02303 0.19257 10 O -0.00521 -0.01159 0.02361 11 O 0.00277 -0.01044 0.02446 12 O -0.01313 0.00560 0.14508 13 O -0.02127 0.10807 -0.06201 14 O -0.00022 -0.01609 -0.37245 15 O 0.00056 -0.03155 0.48616 16 O -0.46239 0.01409 -0.66538 17 O 0.46246 0.01411 -0.66531 18 O -0.00082 -0.17751 0.01279 19 O -0.00187 -0.07321 0.42081 20 O -0.04141 0.00591 -0.05101 21 O 0.04091 0.00572 -0.05327 22 O 0.00202 0.08076 0.05269 23 O -0.00057 -0.00908 0.09746 24 O 0.02889 0.01307 0.02317 25 O -0.02713 0.01243 0.02738 26 O -0.00948 -0.11368 0.07692 27 O -0.08467 -0.17742 0.26767 28 O 0.08527 -0.19285 0.26895 29 O -0.00003 -0.01019 -0.32219 30 O 0.00058 -0.00306 0.50649 31 O -0.47114 -0.01075 -0.67069 32 O 0.47118 -0.01082 -0.67062 33 O 0.00105 0.03960 -0.00580 34 O -0.00318 0.02793 0.48998 35 O -0.01877 -0.01501 -0.04956 36 O 0.01845 -0.01441 -0.05127 37 O -0.00139 0.01018 0.06496 38 O 0.00155 -0.03360 0.28036 39 O 0.02696 -0.01205 0.03206 40 O -0.02633 -0.01247 0.03135 41 O -0.00097 0.05887 -0.01821 42 O -0.16387 -0.04145 0.04015 43 O 0.18086 -0.03449 0.05243 44 O 0.00008 0.02056 1.39570 45 O 0.00001 -0.02508 1.40130 46 O 0.00015 0.00998 1.36915 47 Ru -0.00002 0.00649 1.66718 48 Ru -0.00025 0.00422 -2.41548 49 Ru -0.00105 -0.06209 0.31212 50 Ru 0.00080 0.01596 -0.31513 51 Ru -0.00023 -0.04593 0.02489 52 Ru -0.00075 -0.31117 -0.54714 53 Ru -0.00096 -0.50941 0.42045 54 Ru 0.00396 0.13219 0.11944 55 Ru -0.00002 -0.00831 1.66349 56 Ru -0.00042 -0.01811 -2.36346 57 Ru -0.00192 0.06761 0.40478 58 Ru 0.00122 0.00190 -0.34670 59 Ru 0.00013 -0.01061 -0.02971 60 Ru -0.00074 0.25632 -0.89361 61 Ru -0.00002 0.00102 1.62351 62 Ru -0.00037 0.00444 -2.39085 63 Ru -0.00194 -0.00560 0.47097 64 Ru 0.00084 -0.01415 -0.34640 65 Ru 0.00002 0.03136 0.00420 66 Ru -0.00105 0.05597 -0.41942 67 Ru 0.00256 0.56396 -0.66646 68 O -0.00153 -0.01712 0.22284 69 O 0.01385 0.10833 -0.06162 70 Ni 0.00273 -0.10833 0.19275 71 Ni -0.00028 0.08710 0.08459 72 Ni 0.00384 0.04067 -0.30321 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197087 0.003771 20.166030 ( 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 -0.001623 0.011551 23.359623 ( 0.0000, 0.0000, 0.0000) 9 O 3.196249 0.003312 22.721245 ( 0.0000, 0.0000, 0.0000) 10 O 1.238436 1.548380 21.417995 ( 0.0000, 0.0000, 0.0000) 11 O 5.155397 1.548496 21.418091 ( 0.0000, 0.0000, 0.0000) 12 O -0.009940 0.081612 25.821014 ( 0.0000, 0.0000, 0.0000) 13 O 4.404407 1.553071 24.716386 ( 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 3.196595 3.108102 20.180429 ( 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 -0.001156 3.087813 23.360050 ( 0.0000, 0.0000, 0.0000) 23 O 3.194919 3.099330 22.609120 ( 0.0000, 0.0000, 0.0000) 24 O 1.241371 4.653224 21.410038 ( 0.0000, 0.0000, 0.0000) 25 O 5.151139 4.652419 21.409829 ( 0.0000, 0.0000, 0.0000) 26 O -0.009883 3.037239 25.823584 ( 0.0000, 0.0000, 0.0000) 27 O 4.417472 4.680835 24.739483 ( 0.0000, 0.0000, 0.0000) 28 O 1.970604 4.680797 24.738478 ( 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 3.196524 6.210035 20.169938 ( 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 -0.003494 6.212083 23.313189 ( 0.0000, 0.0000, 0.0000) 38 O 3.196294 6.215887 22.659019 ( 0.0000, 0.0000, 0.0000) 39 O 1.248401 7.780485 21.414535 ( 0.0000, 0.0000, 0.0000) 40 O 5.144439 7.781066 21.413883 ( 0.0000, 0.0000, 0.0000) 41 O -0.002815 6.223636 25.724510 ( 0.0000, 0.0000, 0.0000) 42 O 4.422977 7.739867 24.656763 ( 0.0000, 0.0000, 0.0000) 43 O 1.966133 7.741958 24.656420 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000944 -0.007180 21.441534 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196855 1.537688 21.468129 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194826 0.019369 24.893236 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003412 1.558263 24.764579 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001005 3.107862 21.444302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196241 4.643337 21.434513 ( 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 -0.001432 6.214023 21.442699 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196526 7.806670 21.450215 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194484 6.167876 24.500475 ( 0.0000, 0.0000, 0.0000) 68 O 3.198463 -0.066957 26.574757 ( 0.0000, 0.0000, 0.0000) 69 O 1.984655 1.552415 24.719703 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003392 7.742663 24.584693 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003409 4.710156 24.587355 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194538 3.130392 24.551372 ( 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 07:13:17 -1.81 +inf -513.229166 3 1 -1.1297 iter: 2 07:14:16 -1.84 -2.34 -551.487421 3 1 -0.0237 iter: 3 07:15:15 -1.98 -1.36 -513.047717 4 1 -0.3809 iter: 4 07:16:13 -2.80 -2.32 -512.877986 3 1 -0.9317 iter: 5 07:17:12 -3.34 -2.78 -512.911447 3 1 -1.1287 iter: 6 07:18:11 -3.61 -2.79 -512.899258 3 1 -1.2078 iter: 7 07:19:09 -3.88 -2.90 -512.879640 3 1 -1.2484 iter: 8 07:20:08 -4.41 -3.20 -512.878844 3 1 -1.2554 iter: 9 07:21:06 -4.71 -3.39 -512.889328 2 1 -1.2464 iter: 10 07:22:05 -4.66 -3.01 -512.882109 2 1 -1.2614 iter: 11 07:23:03 -5.05 -3.21 -512.877581 3 1 -1.2595 iter: 12 07:24:02 -5.14 -3.42 -512.877683 3 1 -1.2592 iter: 13 07:25:01 -5.15 -3.60 -512.877504 3 1 -1.2545 iter: 14 07:25:59 -5.22 -3.65 -512.878114 3 1 -1.2532 iter: 15 07:26:58 -5.37 -3.67 -512.877728 2 1 -1.2469 iter: 16 07:27:56 -5.68 -3.86 -512.877916 2 1 -1.2453 iter: 17 07:28:55 -6.14 -3.75 -512.877574 2 1 -1.2410 iter: 18 07:29:54 -6.49 -3.92 -512.877507 2 1 -1.2382 iter: 19 07:30:52 -6.46 -4.14 -512.877522 2 1 -1.2348 iter: 20 07:31:50 -6.70 -4.17 -512.877659 2 1 -1.2335 iter: 21 07:32:48 -6.54 -4.07 -512.877578 2 1 -1.2286 iter: 22 07:33:47 -6.56 -4.38 -512.877549 2 1 -1.2254 iter: 23 07:34:45 -6.57 -4.23 -512.877573 2 1 -1.2198 iter: 24 07:35:43 -6.63 -4.43 -512.877537 2 1 -1.2158 iter: 25 07:36:42 -6.85 -4.17 -512.877498 1 1 -1.2136 iter: 26 07:37:40 -7.07 -4.58 -512.877456 2 1 -1.2108 iter: 27 07:38:38 -7.12 -4.59 -512.877394 2 1 -1.2082 iter: 28 07:39:36 -6.93 -4.69 -512.877390 2 1 -1.2036 iter: 29 07:40:34 -6.92 -4.74 -512.877310 2 1 -1.2002 iter: 30 07:41:33 -7.00 -4.82 -512.877306 2 1 -1.1969 iter: 31 07:42:31 -7.27 -4.42 -512.877181 2 1 -1.1955 iter: 32 07:43:30 -7.65 -4.94 -512.877142 2 1 -1.1953 Converged after 32 iterations. Dipole moment: (-56.933608, -50.918044, -0.328105) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.203454) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002973) 1 O ( 0.000000, 0.000000, -0.006009) 2 O ( 0.000000, 0.000000, -0.002625) 3 O ( 0.000000, 0.000000, -0.002628) 4 O ( 0.000000, 0.000000, -0.010081) 5 O ( 0.000000, 0.000000, -0.006889) 6 O ( 0.000000, 0.000000, -0.001484) 7 O ( 0.000000, 0.000000, -0.001476) 8 O ( 0.000000, 0.000000, 0.025986) 9 O ( 0.000000, 0.000000, -0.002170) 10 O ( 0.000000, 0.000000, 0.001972) 11 O ( 0.000000, 0.000000, 0.001884) 12 O ( 0.000000, 0.000000, -0.192280) 13 O ( 0.000000, 0.000000, 0.014468) 14 O ( 0.000000, 0.000000, 0.002314) 15 O ( 0.000000, 0.000000, -0.006637) 16 O ( 0.000000, 0.000000, 0.008877) 17 O ( 0.000000, 0.000000, 0.008870) 18 O ( 0.000000, 0.000000, -0.007829) 19 O ( 0.000000, 0.000000, -0.007434) 20 O ( 0.000000, 0.000000, 0.000285) 21 O ( 0.000000, 0.000000, 0.000294) 22 O ( 0.000000, 0.000000, 0.024456) 23 O ( 0.000000, 0.000000, 0.059443) 24 O ( 0.000000, 0.000000, -0.001845) 25 O ( 0.000000, 0.000000, -0.001789) 26 O ( 0.000000, 0.000000, -0.160772) 27 O ( 0.000000, 0.000000, -0.058915) 28 O ( 0.000000, 0.000000, -0.058933) 29 O ( 0.000000, 0.000000, 0.008440) 30 O ( 0.000000, 0.000000, -0.008451) 31 O ( 0.000000, 0.000000, 0.009089) 32 O ( 0.000000, 0.000000, 0.009084) 33 O ( 0.000000, 0.000000, -0.005859) 34 O ( 0.000000, 0.000000, 0.000473) 35 O ( 0.000000, 0.000000, 0.000803) 36 O ( 0.000000, 0.000000, 0.000814) 37 O ( 0.000000, 0.000000, 0.021452) 38 O ( 0.000000, 0.000000, -0.005457) 39 O ( 0.000000, 0.000000, 0.000300) 40 O ( 0.000000, 0.000000, 0.000342) 41 O ( 0.000000, 0.000000, 0.040628) 42 O ( 0.000000, 0.000000, -0.034846) 43 O ( 0.000000, 0.000000, -0.034272) 44 O ( 0.000000, 0.000000, -0.005608) 45 O ( 0.000000, 0.000000, -0.002182) 46 O ( 0.000000, 0.000000, -0.130392) 47 Ru ( 0.000000, 0.000000, -0.052685) 48 Ru ( 0.000000, 0.000000, 0.575299) 49 Ru ( 0.000000, 0.000000, -0.030295) 50 Ru ( 0.000000, 0.000000, -0.028701) 51 Ru ( 0.000000, 0.000000, 0.111639) 52 Ru ( 0.000000, 0.000000, -0.163628) 53 Ru ( 0.000000, 0.000000, 0.004458) 54 Ru ( 0.000000, 0.000000, -0.842323) 55 Ru ( 0.000000, 0.000000, -0.059137) 56 Ru ( 0.000000, 0.000000, -0.549010) 57 Ru ( 0.000000, 0.000000, -0.014985) 58 Ru ( 0.000000, 0.000000, -0.034710) 59 Ru ( 0.000000, 0.000000, 0.102054) 60 Ru ( 0.000000, 0.000000, 0.080329) 61 Ru ( 0.000000, 0.000000, 0.362154) 62 Ru ( 0.000000, 0.000000, -0.578672) 63 Ru ( 0.000000, 0.000000, 0.028556) 64 Ru ( 0.000000, 0.000000, -0.024849) 65 Ru ( 0.000000, 0.000000, -0.074053) 66 Ru ( 0.000000, 0.000000, 0.086189) 67 Ru ( 0.000000, 0.000000, -0.843365) 68 O ( 0.000000, 0.000000, -0.051326) 69 O ( 0.000000, 0.000000, 0.014499) 70 Ni ( 0.000000, 0.000000, 0.365634) 71 Ni ( 0.000000, 0.000000, 0.282545) 72 Ni ( 0.000000, 0.000000, 0.958270) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.684526 Potential: -541.466299 External: +0.000000 XC: -385.009162 Entropy (-ST): -1.703810 Local: +23.765698 -------------------------- Free energy: -513.729046 Extrapolated: -512.877142 Dipole-layer corrected work functions: 5.666863, 6.662306 eV Spin contamination: 3.593400 electrons Fermi level: -6.16458 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19290 0.19010 -6.29417 0.26171 0 338 -6.15249 0.15660 -6.22375 0.21458 0 339 -6.09800 0.11314 -6.19377 0.19082 0 340 -6.08145 0.10112 -6.14429 0.14981 1 337 -6.20509 0.19997 -6.26444 0.24359 1 338 -6.17082 0.17186 -6.21798 0.21014 1 339 -6.12649 0.13530 -6.15902 0.16203 1 340 -6.09479 0.11075 -6.12384 0.13318 No gap Forces in eV/Ang: 0 O -0.00024 0.02349 -0.37651 1 O 0.00028 0.04340 0.48423 2 O -0.51825 -0.00278 -0.66698 3 O 0.51828 -0.00277 -0.66683 4 O -0.00045 0.07190 -0.04856 5 O -0.00144 0.02863 0.43418 6 O -0.03961 0.00768 -0.03136 7 O 0.03923 0.00732 -0.03336 8 O 0.00167 0.02392 0.03036 9 O -0.00117 0.02232 0.13810 10 O -0.00720 -0.01617 0.01232 11 O 0.00417 -0.01450 0.01308 12 O -0.00879 0.02122 0.14347 13 O -0.02673 0.05755 -0.10030 14 O -0.00023 -0.01650 -0.37163 15 O 0.00056 -0.03233 0.47858 16 O -0.46303 0.01421 -0.66496 17 O 0.46310 0.01423 -0.66489 18 O -0.00065 -0.17847 -0.07446 19 O -0.00198 -0.06955 0.42377 20 O -0.04180 0.00497 -0.04432 21 O 0.04131 0.00477 -0.04660 22 O 0.00113 0.09987 0.05576 23 O 0.00243 -0.02572 0.03574 24 O 0.01912 0.01250 -0.00091 25 O -0.01771 0.01167 0.00304 26 O -0.00712 -0.09197 0.09276 27 O -0.11934 -0.07876 0.05990 28 O 0.11901 -0.10550 0.07846 29 O -0.00004 -0.01025 -0.32085 30 O 0.00057 -0.00616 0.50147 31 O -0.47240 -0.01076 -0.67058 32 O 0.47245 -0.01083 -0.67050 33 O 0.00162 0.06596 -0.05770 34 O -0.00328 0.03040 0.49014 35 O -0.01686 -0.01591 -0.04500 36 O 0.01653 -0.01534 -0.04676 37 O 0.00039 0.00708 0.04933 38 O 0.00057 -0.02950 -0.20992 39 O 0.01200 -0.00867 0.01893 40 O -0.01091 -0.00906 0.01818 41 O -0.00324 0.04619 -0.00834 42 O -0.18130 -0.05202 -0.01442 43 O 0.18713 -0.05302 -0.01718 44 O 0.00008 0.01903 1.39808 45 O 0.00000 -0.02406 1.40465 46 O 0.00015 0.01073 1.36830 47 Ru -0.00002 0.00686 1.66823 48 Ru -0.00025 0.00432 -2.40829 49 Ru -0.00112 -0.05914 0.26627 50 Ru 0.00082 0.01603 -0.31318 51 Ru -0.00043 -0.03005 0.05467 52 Ru -0.00106 -0.21384 -0.40025 53 Ru 0.00157 -0.42415 0.33103 54 Ru 0.00367 0.08864 0.09798 55 Ru -0.00003 -0.00870 1.66421 56 Ru -0.00043 -0.01795 -2.35545 57 Ru -0.00186 0.05914 0.37770 58 Ru 0.00128 -0.00110 -0.34777 59 Ru 0.00009 -0.00734 0.00903 60 Ru -0.00028 0.14432 -0.72528 61 Ru -0.00003 0.00066 1.62457 62 Ru -0.00038 0.00515 -2.38873 63 Ru -0.00189 0.00506 0.42503 64 Ru 0.00089 -0.01159 -0.34543 65 Ru 0.00032 0.02150 0.03657 66 Ru -0.00066 0.05506 -0.32494 67 Ru 0.00035 0.37390 0.15467 68 O -0.00378 0.02178 0.28866 69 O 0.01569 0.05983 -0.09660 70 Ni 0.00365 -0.08971 0.16693 71 Ni -0.00020 0.06546 0.11409 72 Ni 0.00149 0.06434 -0.00307 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197063 0.005445 20.164599 ( 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 -0.001580 0.011878 23.360453 ( 0.0000, 0.0000, 0.0000) 9 O 3.196214 0.003652 22.723917 ( 0.0000, 0.0000, 0.0000) 10 O 1.237909 1.547852 21.418257 ( 0.0000, 0.0000, 0.0000) 11 O 5.155845 1.548003 21.418380 ( 0.0000, 0.0000, 0.0000) 12 O -0.010292 0.082715 25.824752 ( 0.0000, 0.0000, 0.0000) 13 O 4.403774 1.554232 24.717156 ( 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 3.196580 3.104203 20.179083 ( 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 -0.001097 3.090232 23.361550 ( 0.0000, 0.0000, 0.0000) 23 O 3.194920 3.098886 22.602888 ( 0.0000, 0.0000, 0.0000) 24 O 1.241462 4.653653 21.409908 ( 0.0000, 0.0000, 0.0000) 25 O 5.151072 4.652828 21.409812 ( 0.0000, 0.0000, 0.0000) 26 O -0.010188 3.035432 25.826487 ( 0.0000, 0.0000, 0.0000) 27 O 4.414015 4.679180 24.749836 ( 0.0000, 0.0000, 0.0000) 28 O 1.974119 4.678614 24.749306 ( 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 3.196543 6.211373 20.168092 ( 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 -0.003463 6.212034 23.315064 ( 0.0000, 0.0000, 0.0000) 38 O 3.196338 6.215396 22.652124 ( 0.0000, 0.0000, 0.0000) 39 O 1.248724 7.780232 21.415106 ( 0.0000, 0.0000, 0.0000) 40 O 5.144124 7.780803 21.414442 ( 0.0000, 0.0000, 0.0000) 41 O -0.002845 6.225102 25.725275 ( 0.0000, 0.0000, 0.0000) 42 O 4.419524 7.738614 24.660356 ( 0.0000, 0.0000, 0.0000) 43 O 1.969878 7.740680 24.660117 ( 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 -0.000959 -0.008006 21.443083 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196821 1.532675 21.460550 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194913 0.013630 24.902569 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003330 1.560244 24.768083 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001006 3.107697 21.445107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196237 4.645269 21.418938 ( 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 -0.001434 6.214320 21.443407 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196508 7.809387 21.443829 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194574 6.171765 24.484042 ( 0.0000, 0.0000, 0.0000) 68 O 3.198345 -0.067565 26.583470 ( 0.0000, 0.0000, 0.0000) 69 O 1.985183 1.553690 24.720445 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003292 7.741392 24.588860 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003391 4.712167 24.590663 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194661 3.131296 24.535786 ( 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 07:45:44 -2.16 +inf -512.917461 3 1 -1.1619 iter: 2 07:46:43 -2.96 -3.06 -513.312468 3 1 -0.9462 iter: 3 07:47:43 -3.38 -2.29 -512.907505 3 1 -1.1139 iter: 4 07:48:42 -3.94 -3.02 -512.907958 3 1 -1.1228 iter: 5 07:49:41 -4.42 -3.24 -512.905487 3 1 -1.1378 iter: 6 07:50:41 -4.76 -3.35 -512.907430 3 1 -1.1374 iter: 7 07:51:40 -5.20 -3.24 -512.906164 2 1 -1.1350 iter: 8 07:52:39 -5.08 -3.33 -512.910361 2 1 -1.1315 iter: 9 07:53:39 -5.12 -3.16 -512.903278 2 1 -1.1227 iter: 10 07:54:37 -5.46 -3.64 -512.903972 2 1 -1.1200 iter: 11 07:55:36 -5.61 -3.72 -512.903728 3 1 -1.1194 iter: 12 07:56:35 -5.71 -3.79 -512.904255 2 1 -1.1154 iter: 13 07:57:34 -5.66 -3.74 -512.903882 2 1 -1.1128 iter: 14 07:58:33 -6.03 -3.88 -512.903637 2 1 -1.1076 iter: 15 07:59:32 -6.50 -4.20 -512.903843 2 1 -1.1031 iter: 16 08:00:32 -6.86 -4.09 -512.903724 2 1 -1.1001 iter: 17 08:01:31 -6.67 -4.27 -512.903747 2 1 -1.0957 iter: 18 08:02:30 -6.62 -4.44 -512.903705 2 1 -1.0910 iter: 19 08:03:29 -6.76 -4.34 -512.903663 2 1 -1.0859 iter: 20 08:04:28 -6.84 -4.56 -512.903588 2 1 -1.0830 iter: 21 08:05:27 -7.21 -4.70 -512.903577 2 1 -1.0810 iter: 22 08:06:26 -7.56 -4.77 -512.903553 2 1 -1.0800 Converged after 22 iterations. Dipole moment: (-56.905366, -50.701322, -0.332402) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.091970) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003008) 1 O ( 0.000000, 0.000000, -0.005872) 2 O ( 0.000000, 0.000000, -0.002664) 3 O ( 0.000000, 0.000000, -0.002668) 4 O ( 0.000000, 0.000000, -0.010838) 5 O ( 0.000000, 0.000000, -0.007144) 6 O ( 0.000000, 0.000000, -0.001446) 7 O ( 0.000000, 0.000000, -0.001440) 8 O ( 0.000000, 0.000000, 0.026635) 9 O ( 0.000000, 0.000000, -0.002395) 10 O ( 0.000000, 0.000000, 0.001955) 11 O ( 0.000000, 0.000000, 0.001863) 12 O ( 0.000000, 0.000000, -0.193982) 13 O ( 0.000000, 0.000000, 0.013695) 14 O ( 0.000000, 0.000000, 0.002390) 15 O ( 0.000000, 0.000000, -0.006638) 16 O ( 0.000000, 0.000000, 0.008942) 17 O ( 0.000000, 0.000000, 0.008935) 18 O ( 0.000000, 0.000000, -0.008276) 19 O ( 0.000000, 0.000000, -0.007546) 20 O ( 0.000000, 0.000000, 0.000334) 21 O ( 0.000000, 0.000000, 0.000343) 22 O ( 0.000000, 0.000000, 0.024504) 23 O ( 0.000000, 0.000000, 0.058786) 24 O ( 0.000000, 0.000000, -0.001921) 25 O ( 0.000000, 0.000000, -0.001859) 26 O ( 0.000000, 0.000000, -0.159836) 27 O ( 0.000000, 0.000000, -0.050251) 28 O ( 0.000000, 0.000000, -0.050191) 29 O ( 0.000000, 0.000000, 0.008515) 30 O ( 0.000000, 0.000000, -0.008650) 31 O ( 0.000000, 0.000000, 0.009181) 32 O ( 0.000000, 0.000000, 0.009176) 33 O ( 0.000000, 0.000000, -0.006106) 34 O ( 0.000000, 0.000000, 0.000388) 35 O ( 0.000000, 0.000000, 0.000867) 36 O ( 0.000000, 0.000000, 0.000876) 37 O ( 0.000000, 0.000000, 0.022605) 38 O ( 0.000000, 0.000000, -0.007210) 39 O ( 0.000000, 0.000000, 0.000298) 40 O ( 0.000000, 0.000000, 0.000340) 41 O ( 0.000000, 0.000000, 0.059785) 42 O ( 0.000000, 0.000000, -0.030471) 43 O ( 0.000000, 0.000000, -0.029944) 44 O ( 0.000000, 0.000000, -0.006533) 45 O ( 0.000000, 0.000000, -0.002651) 46 O ( 0.000000, 0.000000, -0.131441) 47 Ru ( 0.000000, 0.000000, -0.052813) 48 Ru ( 0.000000, 0.000000, 0.574833) 49 Ru ( 0.000000, 0.000000, -0.026664) 50 Ru ( 0.000000, 0.000000, -0.029063) 51 Ru ( 0.000000, 0.000000, 0.111457) 52 Ru ( 0.000000, 0.000000, -0.168207) 53 Ru ( 0.000000, 0.000000, 0.005756) 54 Ru ( 0.000000, 0.000000, -0.844227) 55 Ru ( 0.000000, 0.000000, -0.059885) 56 Ru ( 0.000000, 0.000000, -0.553198) 57 Ru ( 0.000000, 0.000000, -0.013878) 58 Ru ( 0.000000, 0.000000, -0.035452) 59 Ru ( 0.000000, 0.000000, 0.104643) 60 Ru ( 0.000000, 0.000000, 0.066596) 61 Ru ( 0.000000, 0.000000, 0.365406) 62 Ru ( 0.000000, 0.000000, -0.584762) 63 Ru ( 0.000000, 0.000000, 0.031676) 64 Ru ( 0.000000, 0.000000, -0.025236) 65 Ru ( 0.000000, 0.000000, -0.072925) 66 Ru ( 0.000000, 0.000000, 0.073700) 67 Ru ( 0.000000, 0.000000, -0.772570) 68 O ( 0.000000, 0.000000, -0.048603) 69 O ( 0.000000, 0.000000, 0.013705) 70 Ni ( 0.000000, 0.000000, 0.384216) 71 Ni ( 0.000000, 0.000000, 0.280442) 72 Ni ( 0.000000, 0.000000, 0.950664) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.024563 Potential: -541.815565 External: +0.000000 XC: -385.011407 Entropy (-ST): -1.705916 Local: +23.751813 -------------------------- Free energy: -513.756511 Extrapolated: -512.903553 Dipole-layer corrected work functions: 5.666652, 6.675132 eV Spin contamination: 3.612694 electrons Fermi level: -6.17089 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21253 0.20087 -6.30127 0.26216 0 338 -6.16057 0.15807 -6.22769 0.21276 0 339 -6.10724 0.11535 -6.19779 0.18895 0 340 -6.08609 0.09995 -6.14902 0.14851 1 337 -6.21470 0.20260 -6.26399 0.23909 1 338 -6.17727 0.17198 -6.21932 0.20625 1 339 -6.13666 0.13842 -6.16454 0.16137 1 340 -6.10241 0.11173 -6.12976 0.13287 No gap Forces in eV/Ang: 0 O -0.00025 0.02306 -0.37644 1 O 0.00029 0.04389 0.48015 2 O -0.51742 -0.00280 -0.66727 3 O 0.51744 -0.00279 -0.66712 4 O 0.00011 0.04261 -0.10848 5 O -0.00148 0.02433 0.44227 6 O -0.03678 0.00745 -0.03266 7 O 0.03637 0.00712 -0.03470 8 O 0.00148 0.01240 0.04745 9 O -0.00108 0.00930 0.06955 10 O -0.00803 -0.01911 0.00102 11 O 0.00513 -0.01751 0.00163 12 O -0.00394 0.04351 0.12962 13 O -0.03054 0.00183 -0.09554 14 O -0.00023 -0.01637 -0.37122 15 O 0.00056 -0.03243 0.46572 16 O -0.46293 0.01460 -0.66515 17 O 0.46300 0.01463 -0.66508 18 O -0.00091 -0.16909 -0.15429 19 O -0.00201 -0.06774 0.42995 20 O -0.04329 0.00389 -0.03767 21 O 0.04281 0.00372 -0.03994 22 O -0.00024 0.10013 0.05735 23 O 0.00781 -0.01929 -0.09901 24 O 0.01302 0.00724 -0.03322 25 O -0.01236 0.00647 -0.03000 26 O -0.00392 -0.06490 0.11123 27 O -0.14428 0.00185 0.00719 28 O 0.11407 0.00239 -0.01082 29 O -0.00004 -0.01033 -0.31992 30 O 0.00056 -0.00900 0.49377 31 O -0.47266 -0.01104 -0.67089 32 O 0.47271 -0.01110 -0.67081 33 O 0.00216 0.09254 -0.12483 34 O -0.00333 0.03221 0.49371 35 O -0.01424 -0.01536 -0.04301 36 O 0.01390 -0.01482 -0.04476 37 O 0.00162 0.01003 0.03087 38 O 0.00413 -0.03115 -0.32041 39 O 0.00379 -0.00153 0.00225 40 O -0.00273 -0.00212 0.00183 41 O -0.00481 0.03176 0.03540 42 O -0.15004 -0.03159 -0.02168 43 O 0.14454 -0.03705 -0.02094 44 O 0.00008 0.01810 1.39779 45 O 0.00000 -0.02378 1.40401 46 O 0.00015 0.01168 1.36433 47 Ru -0.00003 0.00687 1.66683 48 Ru -0.00026 0.00501 -2.40414 49 Ru -0.00113 -0.05452 0.21697 50 Ru 0.00085 0.01596 -0.30942 51 Ru -0.00068 -0.01124 0.07635 52 Ru -0.00112 -0.10718 -0.20035 53 Ru 0.00165 -0.25613 0.25896 54 Ru 0.00254 0.03890 0.08485 55 Ru -0.00003 -0.00863 1.66262 56 Ru -0.00043 -0.01754 -2.35045 57 Ru -0.00185 0.04535 0.34121 58 Ru 0.00132 -0.00258 -0.34813 59 Ru -0.00013 -0.00357 0.04720 60 Ru 0.00017 0.03109 -0.48873 61 Ru -0.00004 0.00027 1.62290 62 Ru -0.00038 0.00491 -2.38965 63 Ru -0.00179 0.01813 0.37168 64 Ru 0.00093 -0.01010 -0.34400 65 Ru 0.00040 0.00854 0.06506 66 Ru -0.00017 0.05012 -0.19429 67 Ru -0.00421 0.16696 0.40888 68 O -0.00414 0.03840 0.29735 69 O 0.02152 0.00480 -0.09108 70 Ni 0.00301 -0.04950 0.12478 71 Ni 0.00040 0.03721 0.11452 72 Ni -0.00177 0.06419 0.13191 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197041 0.007987 20.160224 ( 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 -0.001501 0.012403 23.362568 ( 0.0000, 0.0000, 0.0000) 9 O 3.196153 0.004131 22.727950 ( 0.0000, 0.0000, 0.0000) 10 O 1.237131 1.546809 21.418507 ( 0.0000, 0.0000, 0.0000) 11 O 5.156471 1.547032 21.418672 ( 0.0000, 0.0000, 0.0000) 12 O -0.010751 0.085111 25.831755 ( 0.0000, 0.0000, 0.0000) 13 O 4.402297 1.555140 24.716233 ( 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 3.196538 3.096283 20.173673 ( 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 -0.001044 3.095120 23.364526 ( 0.0000, 0.0000, 0.0000) 23 O 3.195146 3.098030 22.592239 ( 0.0000, 0.0000, 0.0000) 24 O 1.241784 4.654255 21.408801 ( 0.0000, 0.0000, 0.0000) 25 O 5.150783 4.653389 21.408901 ( 0.0000, 0.0000, 0.0000) 26 O -0.010600 3.032215 25.832408 ( 0.0000, 0.0000, 0.0000) 27 O 4.407055 4.677763 24.762035 ( 0.0000, 0.0000, 0.0000) 28 O 1.980242 4.676869 24.761343 ( 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 6.215045 20.162699 ( 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 -0.003383 6.212218 23.317753 ( 0.0000, 0.0000, 0.0000) 38 O 3.196511 6.214080 22.636932 ( 0.0000, 0.0000, 0.0000) 39 O 1.249111 7.779969 21.415692 ( 0.0000, 0.0000, 0.0000) 40 O 5.143769 7.780515 21.415009 ( 0.0000, 0.0000, 0.0000) 41 O -0.002988 6.227386 25.727354 ( 0.0000, 0.0000, 0.0000) 42 O 4.412697 7.736794 24.664383 ( 0.0000, 0.0000, 0.0000) 43 O 1.976801 7.738677 24.664336 ( 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 -0.000994 -0.009040 21.446621 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196757 1.525393 21.449154 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195052 0.003209 24.918422 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003189 1.563016 24.773901 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001012 3.107445 21.447318 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196240 4.647240 21.392360 ( 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 -0.001427 6.214748 21.445800 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196487 7.813695 21.433363 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194549 6.178298 24.474030 ( 0.0000, 0.0000, 0.0000) 68 O 3.198116 -0.067451 26.599829 ( 0.0000, 0.0000, 0.0000) 69 O 1.986348 1.554801 24.719621 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003116 7.739252 24.595975 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003354 4.715088 24.596998 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194743 3.133538 24.520510 ( 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 08:08:40 -1.85 +inf -513.390915 3 1 -0.9406 iter: 2 08:09:39 -1.76 -2.27 -557.640822 4 1 +1.9426 iter: 3 08:10:38 -1.92 -1.33 -513.138105 4 1 -0.2352 iter: 4 08:11:36 -2.60 -2.32 -512.910274 3 1 -0.6906 iter: 5 08:12:35 -3.10 -2.78 -512.946120 3 1 -0.9123 iter: 6 08:13:34 -3.55 -2.87 -512.932011 3 1 -0.9742 iter: 7 08:14:33 -4.01 -3.21 -512.933723 3 1 -0.9924 iter: 8 08:15:32 -4.33 -3.31 -512.958963 3 1 -0.9599 iter: 9 08:16:31 -4.68 -2.88 -512.933911 3 1 -0.9640 iter: 10 08:17:30 -5.00 -3.21 -512.932233 2 1 -0.9726 iter: 11 08:18:29 -5.15 -3.43 -512.932034 3 1 -0.9783 iter: 12 08:19:27 -5.19 -3.58 -512.931976 3 1 -0.9812 iter: 13 08:20:26 -5.03 -3.60 -512.932470 2 1 -0.9723 iter: 14 08:21:25 -5.38 -3.70 -512.932408 2 1 -0.9693 iter: 15 08:22:24 -5.90 -3.85 -512.932177 2 1 -0.9688 iter: 16 08:23:23 -6.26 -3.90 -512.932389 2 1 -0.9667 iter: 17 08:24:22 -6.34 -4.06 -512.932475 2 1 -0.9649 iter: 18 08:25:21 -6.69 -4.11 -512.932549 2 1 -0.9635 iter: 19 08:26:20 -6.69 -4.10 -512.932576 2 1 -0.9603 iter: 20 08:27:19 -6.45 -4.28 -512.932736 2 1 -0.9553 iter: 21 08:28:18 -6.74 -4.28 -512.932685 2 1 -0.9542 iter: 22 08:29:16 -6.63 -4.09 -512.932779 2 1 -0.9506 iter: 23 08:30:15 -6.85 -4.47 -512.932773 2 1 -0.9467 iter: 24 08:31:15 -7.02 -4.54 -512.932761 2 1 -0.9441 iter: 25 08:32:13 -7.38 -4.50 -512.932717 2 1 -0.9427 iter: 26 08:33:12 -7.28 -4.47 -512.932598 2 1 -0.9415 iter: 27 08:34:11 -7.07 -4.53 -512.932728 2 1 -0.9374 iter: 28 08:35:11 -6.98 -4.59 -512.932731 2 1 -0.9347 iter: 29 08:36:10 -7.30 -4.52 -512.932727 2 1 -0.9334 iter: 30 08:37:09 -7.45 -4.63 -512.932794 2 1 -0.9308 Converged after 30 iterations. Dipole moment: (-56.863944, -50.394005, -0.334316) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.942973) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003117) 1 O ( 0.000000, 0.000000, -0.005691) 2 O ( 0.000000, 0.000000, -0.002608) 3 O ( 0.000000, 0.000000, -0.002612) 4 O ( 0.000000, 0.000000, -0.011290) 5 O ( 0.000000, 0.000000, -0.007429) 6 O ( 0.000000, 0.000000, -0.001394) 7 O ( 0.000000, 0.000000, -0.001389) 8 O ( 0.000000, 0.000000, 0.027170) 9 O ( 0.000000, 0.000000, -0.002932) 10 O ( 0.000000, 0.000000, 0.001918) 11 O ( 0.000000, 0.000000, 0.001821) 12 O ( 0.000000, 0.000000, -0.195512) 13 O ( 0.000000, 0.000000, 0.012076) 14 O ( 0.000000, 0.000000, 0.002538) 15 O ( 0.000000, 0.000000, -0.006655) 16 O ( 0.000000, 0.000000, 0.008822) 17 O ( 0.000000, 0.000000, 0.008815) 18 O ( 0.000000, 0.000000, -0.008297) 19 O ( 0.000000, 0.000000, -0.007675) 20 O ( 0.000000, 0.000000, 0.000356) 21 O ( 0.000000, 0.000000, 0.000365) 22 O ( 0.000000, 0.000000, 0.024993) 23 O ( 0.000000, 0.000000, 0.058948) 24 O ( 0.000000, 0.000000, -0.001939) 25 O ( 0.000000, 0.000000, -0.001867) 26 O ( 0.000000, 0.000000, -0.154931) 27 O ( 0.000000, 0.000000, -0.042514) 28 O ( 0.000000, 0.000000, -0.042466) 29 O ( 0.000000, 0.000000, 0.008512) 30 O ( 0.000000, 0.000000, -0.008817) 31 O ( 0.000000, 0.000000, 0.009115) 32 O ( 0.000000, 0.000000, 0.009110) 33 O ( 0.000000, 0.000000, -0.006239) 34 O ( 0.000000, 0.000000, 0.000366) 35 O ( 0.000000, 0.000000, 0.000925) 36 O ( 0.000000, 0.000000, 0.000932) 37 O ( 0.000000, 0.000000, 0.025103) 38 O ( 0.000000, 0.000000, -0.008519) 39 O ( 0.000000, 0.000000, 0.000324) 40 O ( 0.000000, 0.000000, 0.000363) 41 O ( 0.000000, 0.000000, 0.087249) 42 O ( 0.000000, 0.000000, -0.025964) 43 O ( 0.000000, 0.000000, -0.025494) 44 O ( 0.000000, 0.000000, -0.007593) 45 O ( 0.000000, 0.000000, -0.002925) 46 O ( 0.000000, 0.000000, -0.130870) 47 Ru ( 0.000000, 0.000000, -0.050721) 48 Ru ( 0.000000, 0.000000, 0.567702) 49 Ru ( 0.000000, 0.000000, -0.022015) 50 Ru ( 0.000000, 0.000000, -0.028826) 51 Ru ( 0.000000, 0.000000, 0.107671) 52 Ru ( 0.000000, 0.000000, -0.173336) 53 Ru ( 0.000000, 0.000000, 0.009954) 54 Ru ( 0.000000, 0.000000, -0.842799) 55 Ru ( 0.000000, 0.000000, -0.059031) 56 Ru ( 0.000000, 0.000000, -0.550441) 57 Ru ( 0.000000, 0.000000, -0.012919) 58 Ru ( 0.000000, 0.000000, -0.035586) 59 Ru ( 0.000000, 0.000000, 0.106809) 60 Ru ( 0.000000, 0.000000, 0.053869) 61 Ru ( 0.000000, 0.000000, 0.361373) 62 Ru ( 0.000000, 0.000000, -0.585273) 63 Ru ( 0.000000, 0.000000, 0.033674) 64 Ru ( 0.000000, 0.000000, -0.024621) 65 Ru ( 0.000000, 0.000000, -0.072539) 66 Ru ( 0.000000, 0.000000, 0.060382) 67 Ru ( 0.000000, 0.000000, -0.713138) 68 O ( 0.000000, 0.000000, -0.043955) 69 O ( 0.000000, 0.000000, 0.011974) 70 Ni ( 0.000000, 0.000000, 0.424766) 71 Ni ( 0.000000, 0.000000, 0.289592) 72 Ni ( 0.000000, 0.000000, 0.939638) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.987305 Potential: -541.904777 External: +0.000000 XC: -384.903606 Entropy (-ST): -1.709261 Local: +23.742914 -------------------------- Free energy: -513.787424 Extrapolated: -512.932794 Dipole-layer corrected work functions: 5.666261, 6.680545 eV Spin contamination: 3.663657 electrons Fermi level: -6.17340 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23331 0.21515 -6.30439 0.26250 0 338 -6.16345 0.15838 -6.22722 0.21046 0 339 -6.11481 0.11919 -6.19645 0.18578 0 340 -6.08692 0.09878 -6.14890 0.14635 1 337 -6.22116 0.20572 -6.26037 0.23489 1 338 -6.18045 0.17254 -6.21651 0.20204 1 339 -6.14238 0.14102 -6.16654 0.16095 1 340 -6.10530 0.11201 -6.13159 0.13232 No gap Forces in eV/Ang: 0 O -0.00028 0.02274 -0.37563 1 O 0.00029 0.04322 0.47108 2 O -0.51471 -0.00304 -0.66614 3 O 0.51473 -0.00303 -0.66598 4 O 0.00207 -0.00736 -0.14626 5 O -0.00159 0.01761 0.45807 6 O -0.02805 0.00572 -0.04106 7 O 0.02760 0.00537 -0.04321 8 O 0.00093 -0.00871 0.06569 9 O -0.00162 -0.00778 -0.05138 10 O -0.00850 -0.01893 -0.00901 11 O 0.00645 -0.01845 -0.00869 12 O 0.00321 0.06162 0.06641 13 O -0.01692 -0.07527 -0.06168 14 O -0.00025 -0.01608 -0.36970 15 O 0.00058 -0.03168 0.44234 16 O -0.46192 0.01502 -0.66427 17 O 0.46200 0.01504 -0.66421 18 O 0.00091 -0.13411 -0.23593 19 O -0.00209 -0.06751 0.44314 20 O -0.04435 0.00214 -0.02801 21 O 0.04390 0.00207 -0.03028 22 O -0.00251 0.09147 0.04490 23 O 0.01700 0.02426 -0.24423 24 O 0.00140 -0.00331 -0.07667 25 O -0.00276 -0.00428 -0.07584 26 O 0.00563 -0.02957 0.10988 27 O -0.08630 0.05763 -0.07763 28 O 0.11467 0.05932 -0.06420 29 O -0.00005 -0.01095 -0.31950 30 O 0.00050 -0.01307 0.47615 31 O -0.47224 -0.01110 -0.67009 32 O 0.47229 -0.01115 -0.67001 33 O 0.00465 0.10548 -0.18169 34 O -0.00340 0.03693 0.50201 35 O -0.00897 -0.01307 -0.04329 36 O 0.00865 -0.01261 -0.04499 37 O 0.00282 0.00754 0.00816 38 O -0.00446 -0.02509 -0.25051 39 O -0.00926 0.01154 -0.01748 40 O 0.00997 0.01116 -0.01755 41 O -0.00560 0.01723 0.08049 42 O -0.04608 0.01578 -0.00407 43 O 0.04242 0.01292 0.00049 44 O 0.00007 0.01671 1.39993 45 O 0.00001 -0.02448 1.40467 46 O 0.00014 0.01407 1.36326 47 Ru -0.00002 0.00604 1.66878 48 Ru -0.00028 0.00739 -2.40117 49 Ru -0.00104 -0.04755 0.13138 50 Ru 0.00089 0.01562 -0.29939 51 Ru -0.00105 0.01017 0.09168 52 Ru -0.00038 0.02845 0.08094 53 Ru 0.00136 0.02947 0.17710 54 Ru -0.00075 -0.03084 0.05787 55 Ru -0.00004 -0.00801 1.66449 56 Ru -0.00044 -0.01475 -2.34411 57 Ru -0.00186 0.01789 0.26400 58 Ru 0.00138 -0.00251 -0.34586 59 Ru -0.00065 0.00654 0.09133 60 Ru 0.00208 -0.08014 -0.04836 61 Ru -0.00004 0.00003 1.62557 62 Ru -0.00035 0.00136 -2.39348 63 Ru -0.00152 0.04462 0.27644 64 Ru 0.00094 -0.00987 -0.33596 65 Ru 0.00057 -0.01073 0.08990 66 Ru 0.00081 0.02759 0.00991 67 Ru -0.00843 -0.13482 0.31082 68 O -0.00419 0.06925 0.22006 69 O 0.01380 -0.07212 -0.05813 70 Ni -0.00008 0.01162 0.05839 71 Ni -0.00234 0.00440 0.09722 72 Ni -0.00753 0.03617 0.20211 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197074 0.009030 20.155921 ( 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 -0.001448 0.012533 23.364672 ( 0.0000, 0.0000, 0.0000) 9 O 3.196096 0.004266 22.729119 ( 0.0000, 0.0000, 0.0000) 10 O 1.236696 1.546026 21.418522 ( 0.0000, 0.0000, 0.0000) 11 O 5.156803 1.546289 21.418713 ( 0.0000, 0.0000, 0.0000) 12 O -0.010896 0.087161 25.836091 ( 0.0000, 0.0000, 0.0000) 13 O 4.401311 1.554348 24.714345 ( 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 3.196537 3.090240 20.167148 ( 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 -0.001070 3.098965 23.366655 ( 0.0000, 0.0000, 0.0000) 23 O 3.195580 3.098137 22.584400 ( 0.0000, 0.0000, 0.0000) 24 O 1.242035 4.654446 21.407003 ( 0.0000, 0.0000, 0.0000) 25 O 5.150522 4.653542 21.407204 ( 0.0000, 0.0000, 0.0000) 26 O -0.010658 3.030063 25.836953 ( 0.0000, 0.0000, 0.0000) 27 O 4.402984 4.677545 24.765298 ( 0.0000, 0.0000, 0.0000) 28 O 1.984713 4.676419 24.764990 ( 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 3.196732 6.218530 20.157171 ( 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 -0.003304 6.212468 23.319077 ( 0.0000, 0.0000, 0.0000) 38 O 3.196471 6.212926 22.627556 ( 0.0000, 0.0000, 0.0000) 39 O 1.249143 7.780063 21.415682 ( 0.0000, 0.0000, 0.0000) 40 O 5.143766 7.780592 21.414990 ( 0.0000, 0.0000, 0.0000) 41 O -0.003153 6.228768 25.729551 ( 0.0000, 0.0000, 0.0000) 42 O 4.408746 7.736407 24.665913 ( 0.0000, 0.0000, 0.0000) 43 O 1.980739 7.738184 24.666031 ( 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 -0.009365 21.449740 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196724 1.522152 21.444520 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195129 -0.001878 24.929081 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003136 1.563936 24.777503 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001027 3.107433 21.449745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196280 4.647392 21.378473 ( 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 6.214828 21.448431 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196492 7.816019 21.428168 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194380 6.180485 24.474792 ( 0.0000, 0.0000, 0.0000) 68 O 3.197939 -0.066083 26.610669 ( 0.0000, 0.0000, 0.0000) 69 O 1.987091 1.554141 24.717884 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003044 7.738287 24.600364 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003390 4.716556 24.601576 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194631 3.135126 24.518229 ( 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 08:39:22 -2.37 +inf -513.407946 3 1 -0.8358 iter: 2 08:40:22 -1.84 -2.28 -557.675706 4 1 +2.0617 iter: 3 08:41:21 -1.91 -1.33 -512.901754 4 1 -0.2330 iter: 4 08:42:20 -2.60 -2.53 -512.977203 3 1 -0.6435 iter: 5 08:43:19 -3.11 -2.67 -512.949860 3 1 -0.8382 iter: 6 08:44:18 -3.70 -3.03 -512.944459 3 1 -0.8769 iter: 7 08:45:17 -4.15 -3.39 -512.946182 3 1 -0.8899 iter: 8 08:46:15 -4.47 -3.31 -512.946639 3 1 -0.9003 iter: 9 08:47:14 -4.92 -3.35 -512.946887 3 1 -0.8889 iter: 10 08:48:13 -5.21 -3.39 -512.944267 3 1 -0.8874 iter: 11 08:49:12 -5.56 -3.66 -512.944536 2 1 -0.8847 iter: 12 08:50:11 -5.53 -3.63 -512.944677 2 1 -0.8823 iter: 13 08:51:10 -5.67 -3.68 -512.944235 3 1 -0.8812 iter: 14 08:52:09 -5.68 -3.78 -512.944423 2 1 -0.8838 iter: 15 08:53:08 -5.88 -3.66 -512.944221 2 1 -0.8819 iter: 16 08:54:06 -6.20 -4.05 -512.944084 2 1 -0.8796 iter: 17 08:55:05 -6.45 -4.15 -512.944134 2 1 -0.8766 iter: 18 08:56:03 -6.88 -4.24 -512.944141 2 1 -0.8743 iter: 19 08:57:01 -7.01 -4.23 -512.944114 2 1 -0.8727 iter: 20 08:58:00 -7.22 -4.25 -512.944184 2 1 -0.8712 iter: 21 08:58:59 -6.93 -4.27 -512.944285 2 1 -0.8725 iter: 22 08:59:57 -7.00 -4.08 -512.944362 2 1 -0.8725 iter: 23 09:00:56 -6.68 -4.30 -512.944494 2 1 -0.8689 iter: 24 09:01:55 -6.63 -4.37 -512.944580 2 1 -0.8657 iter: 25 09:02:53 -6.77 -4.59 -512.944694 2 1 -0.8616 iter: 26 09:03:52 -6.91 -4.35 -512.944572 2 1 -0.8614 iter: 27 09:04:50 -7.48 -4.66 -512.944572 2 1 -0.8614 Converged after 27 iterations. Dipole moment: (-56.846059, -50.370082, -0.332357) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.870124) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003186) 1 O ( 0.000000, 0.000000, -0.005630) 2 O ( 0.000000, 0.000000, -0.002571) 3 O ( 0.000000, 0.000000, -0.002575) 4 O ( 0.000000, 0.000000, -0.011240) 5 O ( 0.000000, 0.000000, -0.007575) 6 O ( 0.000000, 0.000000, -0.001369) 7 O ( 0.000000, 0.000000, -0.001362) 8 O ( 0.000000, 0.000000, 0.027284) 9 O ( 0.000000, 0.000000, -0.003345) 10 O ( 0.000000, 0.000000, 0.001953) 11 O ( 0.000000, 0.000000, 0.001853) 12 O ( 0.000000, 0.000000, -0.197066) 13 O ( 0.000000, 0.000000, 0.010666) 14 O ( 0.000000, 0.000000, 0.002608) 15 O ( 0.000000, 0.000000, -0.006650) 16 O ( 0.000000, 0.000000, 0.008782) 17 O ( 0.000000, 0.000000, 0.008776) 18 O ( 0.000000, 0.000000, -0.008001) 19 O ( 0.000000, 0.000000, -0.007741) 20 O ( 0.000000, 0.000000, 0.000349) 21 O ( 0.000000, 0.000000, 0.000358) 22 O ( 0.000000, 0.000000, 0.025486) 23 O ( 0.000000, 0.000000, 0.058827) 24 O ( 0.000000, 0.000000, -0.001875) 25 O ( 0.000000, 0.000000, -0.001804) 26 O ( 0.000000, 0.000000, -0.152397) 27 O ( 0.000000, 0.000000, -0.040409) 28 O ( 0.000000, 0.000000, -0.040317) 29 O ( 0.000000, 0.000000, 0.008482) 30 O ( 0.000000, 0.000000, -0.009013) 31 O ( 0.000000, 0.000000, 0.009120) 32 O ( 0.000000, 0.000000, 0.009115) 33 O ( 0.000000, 0.000000, -0.006111) 34 O ( 0.000000, 0.000000, 0.000419) 35 O ( 0.000000, 0.000000, 0.000959) 36 O ( 0.000000, 0.000000, 0.000965) 37 O ( 0.000000, 0.000000, 0.027263) 38 O ( 0.000000, 0.000000, -0.008682) 39 O ( 0.000000, 0.000000, 0.000362) 40 O ( 0.000000, 0.000000, 0.000399) 41 O ( 0.000000, 0.000000, 0.103683) 42 O ( 0.000000, 0.000000, -0.024457) 43 O ( 0.000000, 0.000000, -0.024075) 44 O ( 0.000000, 0.000000, -0.008168) 45 O ( 0.000000, 0.000000, -0.003202) 46 O ( 0.000000, 0.000000, -0.131105) 47 Ru ( 0.000000, 0.000000, -0.049593) 48 Ru ( 0.000000, 0.000000, 0.566615) 49 Ru ( 0.000000, 0.000000, -0.019458) 50 Ru ( 0.000000, 0.000000, -0.028574) 51 Ru ( 0.000000, 0.000000, 0.105092) 52 Ru ( 0.000000, 0.000000, -0.174040) 53 Ru ( 0.000000, 0.000000, 0.013516) 54 Ru ( 0.000000, 0.000000, -0.846673) 55 Ru ( 0.000000, 0.000000, -0.058963) 56 Ru ( 0.000000, 0.000000, -0.552234) 57 Ru ( 0.000000, 0.000000, -0.012529) 58 Ru ( 0.000000, 0.000000, -0.035879) 59 Ru ( 0.000000, 0.000000, 0.108508) 60 Ru ( 0.000000, 0.000000, 0.050265) 61 Ru ( 0.000000, 0.000000, 0.360554) 62 Ru ( 0.000000, 0.000000, -0.588293) 63 Ru ( 0.000000, 0.000000, 0.034622) 64 Ru ( 0.000000, 0.000000, -0.024365) 65 Ru ( 0.000000, 0.000000, -0.073480) 66 Ru ( 0.000000, 0.000000, 0.053871) 67 Ru ( 0.000000, 0.000000, -0.696444) 68 O ( 0.000000, 0.000000, -0.040107) 69 O ( 0.000000, 0.000000, 0.010529) 70 Ni ( 0.000000, 0.000000, 0.458067) 71 Ni ( 0.000000, 0.000000, 0.303165) 72 Ni ( 0.000000, 0.000000, 0.930878) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.756332 Potential: -541.767683 External: +0.000000 XC: -384.821683 Entropy (-ST): -1.709947 Local: +23.743435 -------------------------- Free energy: -513.799546 Extrapolated: -512.944572 Dipole-layer corrected work functions: 5.667089, 6.675431 eV Spin contamination: 3.721943 electrons Fermi level: -6.17126 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24010 0.22187 -6.30207 0.26240 0 338 -6.16037 0.15760 -6.22360 0.20931 0 339 -6.11630 0.12198 -6.19259 0.18438 0 340 -6.08470 0.09872 -6.14531 0.14517 1 337 -6.22077 0.20710 -6.25668 0.23382 1 338 -6.17826 0.17250 -6.21180 0.19999 1 339 -6.14121 0.14181 -6.16423 0.16081 1 340 -6.10216 0.11127 -6.12885 0.13184 No gap Forces in eV/Ang: 0 O -0.00028 0.02287 -0.37403 1 O 0.00025 0.04257 0.46388 2 O -0.51476 -0.00273 -0.66984 3 O 0.51479 -0.00272 -0.66969 4 O 0.00258 -0.02635 -0.11508 5 O -0.00169 0.01551 0.47221 6 O -0.02169 0.00329 -0.04997 7 O 0.02123 0.00289 -0.05211 8 O -0.00008 -0.01751 0.06319 9 O -0.00172 -0.01417 -0.10124 10 O -0.01045 -0.01221 -0.00301 11 O 0.00976 -0.01306 -0.00295 12 O 0.00711 0.06756 0.04804 13 O -0.01112 -0.09067 -0.02797 14 O -0.00025 -0.01622 -0.36795 15 O 0.00059 -0.03087 0.42856 16 O -0.46236 0.01454 -0.66774 17 O 0.46244 0.01455 -0.66769 18 O 0.00560 -0.09133 -0.18275 19 O -0.00214 -0.07052 0.45488 20 O -0.04390 0.00169 -0.02570 21 O 0.04349 0.00173 -0.02788 22 O -0.00431 0.06573 0.04582 23 O 0.00789 0.03175 -0.20890 24 O -0.00594 -0.00737 -0.08953 25 O 0.00325 -0.00805 -0.09160 26 O 0.00962 -0.01567 0.08996 27 O -0.01022 0.07388 -0.09441 28 O 0.04192 0.06723 -0.08492 29 O -0.00007 -0.01129 -0.31696 30 O 0.00042 -0.01559 0.46531 31 O -0.47277 -0.01084 -0.67371 32 O 0.47283 -0.01089 -0.67365 33 O 0.00697 0.07742 -0.12126 34 O -0.00337 0.04056 0.51131 35 O -0.00350 -0.01115 -0.04905 36 O 0.00321 -0.01075 -0.05062 37 O 0.00350 0.00302 -0.00161 38 O -0.00334 -0.01139 -0.06771 39 O -0.01260 0.01469 -0.01987 40 O 0.01282 0.01428 -0.01951 41 O -0.00415 0.01282 0.10664 42 O 0.00840 0.04172 0.02611 43 O -0.01853 0.03903 0.03030 44 O 0.00007 0.01608 1.40057 45 O 0.00002 -0.02444 1.40294 46 O 0.00013 0.01474 1.35995 47 Ru -0.00002 0.00672 1.66659 48 Ru -0.00030 0.01098 -2.40549 49 Ru -0.00086 -0.04184 0.08156 50 Ru 0.00093 0.01714 -0.28933 51 Ru -0.00091 0.01859 0.07475 52 Ru 0.00015 0.06584 0.16734 53 Ru 0.00138 0.15717 0.12294 54 Ru -0.00302 -0.04354 0.03953 55 Ru -0.00004 -0.00771 1.66216 56 Ru -0.00043 -0.01494 -2.34761 57 Ru -0.00189 -0.00184 0.20317 58 Ru 0.00136 -0.00251 -0.34200 59 Ru -0.00113 0.01018 0.08450 60 Ru 0.00273 -0.10865 0.16125 61 Ru -0.00005 -0.00121 1.62321 62 Ru -0.00031 -0.00100 -2.39934 63 Ru -0.00115 0.06202 0.21282 64 Ru 0.00093 -0.01152 -0.32765 65 Ru 0.00024 -0.01975 0.06630 66 Ru 0.00050 0.00817 0.09390 67 Ru -0.00313 -0.23215 0.07665 68 O -0.00327 0.08071 0.15516 69 O 0.01121 -0.09031 -0.02557 70 Ni -0.00185 0.04834 0.02694 71 Ni -0.00140 -0.01593 0.07830 72 Ni -0.00515 -0.00643 0.16191 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru 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 3.197141 0.009109 20.151996 ( 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 -0.001426 0.012346 23.366840 ( 0.0000, 0.0000, 0.0000) 9 O 3.196036 0.004139 22.728146 ( 0.0000, 0.0000, 0.0000) 10 O 1.236369 1.545460 21.418555 ( 0.0000, 0.0000, 0.0000) 11 O 5.157069 1.545723 21.418759 ( 0.0000, 0.0000, 0.0000) 12 O -0.010817 0.089277 25.839181 ( 0.0000, 0.0000, 0.0000) 13 O 4.400582 1.552467 24.712296 ( 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 3.196651 3.085483 20.160802 ( 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 -0.001171 3.102052 23.368573 ( 0.0000, 0.0000, 0.0000) 23 O 3.195931 3.098749 22.578671 ( 0.0000, 0.0000, 0.0000) 24 O 1.242151 4.654377 21.404529 ( 0.0000, 0.0000, 0.0000) 25 O 5.150351 4.653443 21.404734 ( 0.0000, 0.0000, 0.0000) 26 O -0.010479 3.028510 25.840721 ( 0.0000, 0.0000, 0.0000) 27 O 4.401377 4.678299 24.763684 ( 0.0000, 0.0000, 0.0000) 28 O 1.987158 4.676844 24.763773 ( 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 3.196931 6.221610 20.152554 ( 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 -0.003207 6.212694 23.319608 ( 0.0000, 0.0000, 0.0000) 38 O 3.196384 6.212047 22.623760 ( 0.0000, 0.0000, 0.0000) 39 O 1.248951 7.780382 21.415344 ( 0.0000, 0.0000, 0.0000) 40 O 5.143979 7.780896 21.414654 ( 0.0000, 0.0000, 0.0000) 41 O -0.003313 6.229697 25.732420 ( 0.0000, 0.0000, 0.0000) 42 O 4.406770 7.737109 24.666631 ( 0.0000, 0.0000, 0.0000) 43 O 1.982477 7.738797 24.666884 ( 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 -0.001060 -0.009203 21.452509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196715 1.521302 21.444214 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195180 -0.002748 24.936767 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003163 1.563839 24.779866 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001056 3.107595 21.452228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196350 4.646202 21.373430 ( 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 -0.001401 6.214588 21.450859 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196501 7.817082 21.426594 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194243 6.179266 24.478144 ( 0.0000, 0.0000, 0.0000) 68 O 3.197797 -0.063738 26.618380 ( 0.0000, 0.0000, 0.0000) 69 O 1.987650 1.552306 24.715993 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003048 7.738467 24.603153 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003437 4.716985 24.605220 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194475 3.135739 24.522365 ( 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 09:07:03 -2.77 +inf -513.168105 3 1 -0.8678 iter: 2 09:08:02 -2.22 -2.46 -532.937867 2 1 +1.3699 iter: 3 09:09:02 -2.22 -1.49 -512.816851 3 1 -0.2568 iter: 4 09:10:01 -2.89 -2.91 -512.938201 3 1 -0.6797 iter: 5 09:10:59 -3.37 -3.01 -512.963441 3 1 -0.8175 iter: 6 09:11:58 -3.84 -3.00 -512.956544 3 1 -0.8500 iter: 7 09:12:56 -4.46 -3.21 -512.954863 3 1 -0.8409 iter: 8 09:13:55 -4.76 -3.36 -512.958409 2 1 -0.8252 iter: 9 09:14:54 -4.96 -3.20 -512.952684 3 1 -0.8306 iter: 10 09:15:52 -5.36 -3.58 -512.954924 2 1 -0.8216 iter: 11 09:16:51 -5.47 -3.40 -512.955020 2 1 -0.8160 iter: 12 09:17:50 -5.68 -3.38 -512.952721 2 1 -0.8256 iter: 13 09:18:48 -5.85 -3.83 -512.952936 2 1 -0.8281 iter: 14 09:19:47 -5.74 -3.72 -512.952647 2 1 -0.8273 iter: 15 09:20:45 -5.70 -3.95 -512.952614 2 1 -0.8281 iter: 16 09:21:44 -5.92 -4.05 -512.952736 2 1 -0.8316 iter: 17 09:22:43 -6.39 -3.92 -512.952851 2 1 -0.8313 iter: 18 09:23:41 -6.58 -4.22 -512.952780 2 1 -0.8306 iter: 19 09:24:39 -6.70 -4.29 -512.952964 2 1 -0.8297 iter: 20 09:25:38 -6.93 -4.38 -512.953044 2 1 -0.8286 iter: 21 09:26:37 -7.12 -4.48 -512.953179 2 1 -0.8289 iter: 22 09:27:36 -7.35 -4.24 -512.953257 2 1 -0.8290 iter: 23 09:28:34 -7.41 -4.44 -512.953331 2 1 -0.8277 Converged after 23 iterations. Dipole moment: (-56.843517, -50.602248, -0.329154) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.832738) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003258) 1 O ( 0.000000, 0.000000, -0.005627) 2 O ( 0.000000, 0.000000, -0.002529) 3 O ( 0.000000, 0.000000, -0.002532) 4 O ( 0.000000, 0.000000, -0.011227) 5 O ( 0.000000, 0.000000, -0.007770) 6 O ( 0.000000, 0.000000, -0.001358) 7 O ( 0.000000, 0.000000, -0.001352) 8 O ( 0.000000, 0.000000, 0.027302) 9 O ( 0.000000, 0.000000, -0.003528) 10 O ( 0.000000, 0.000000, 0.001988) 11 O ( 0.000000, 0.000000, 0.001888) 12 O ( 0.000000, 0.000000, -0.198935) 13 O ( 0.000000, 0.000000, 0.009902) 14 O ( 0.000000, 0.000000, 0.002657) 15 O ( 0.000000, 0.000000, -0.006644) 16 O ( 0.000000, 0.000000, 0.008823) 17 O ( 0.000000, 0.000000, 0.008816) 18 O ( 0.000000, 0.000000, -0.007768) 19 O ( 0.000000, 0.000000, -0.007904) 20 O ( 0.000000, 0.000000, 0.000332) 21 O ( 0.000000, 0.000000, 0.000340) 22 O ( 0.000000, 0.000000, 0.026033) 23 O ( 0.000000, 0.000000, 0.058300) 24 O ( 0.000000, 0.000000, -0.001806) 25 O ( 0.000000, 0.000000, -0.001741) 26 O ( 0.000000, 0.000000, -0.151616) 27 O ( 0.000000, 0.000000, -0.040777) 28 O ( 0.000000, 0.000000, -0.040590) 29 O ( 0.000000, 0.000000, 0.008515) 30 O ( 0.000000, 0.000000, -0.009156) 31 O ( 0.000000, 0.000000, 0.009189) 32 O ( 0.000000, 0.000000, 0.009184) 33 O ( 0.000000, 0.000000, -0.005987) 34 O ( 0.000000, 0.000000, 0.000494) 35 O ( 0.000000, 0.000000, 0.000978) 36 O ( 0.000000, 0.000000, 0.000984) 37 O ( 0.000000, 0.000000, 0.029060) 38 O ( 0.000000, 0.000000, -0.008608) 39 O ( 0.000000, 0.000000, 0.000377) 40 O ( 0.000000, 0.000000, 0.000411) 41 O ( 0.000000, 0.000000, 0.122878) 42 O ( 0.000000, 0.000000, -0.023893) 43 O ( 0.000000, 0.000000, -0.023586) 44 O ( 0.000000, 0.000000, -0.008435) 45 O ( 0.000000, 0.000000, -0.003457) 46 O ( 0.000000, 0.000000, -0.131951) 47 Ru ( 0.000000, 0.000000, -0.048606) 48 Ru ( 0.000000, 0.000000, 0.566645) 49 Ru ( 0.000000, 0.000000, -0.018066) 50 Ru ( 0.000000, 0.000000, -0.028474) 51 Ru ( 0.000000, 0.000000, 0.103118) 52 Ru ( 0.000000, 0.000000, -0.175972) 53 Ru ( 0.000000, 0.000000, 0.013845) 54 Ru ( 0.000000, 0.000000, -0.852311) 55 Ru ( 0.000000, 0.000000, -0.058621) 56 Ru ( 0.000000, 0.000000, -0.555445) 57 Ru ( 0.000000, 0.000000, -0.012331) 58 Ru ( 0.000000, 0.000000, -0.036262) 59 Ru ( 0.000000, 0.000000, 0.109204) 60 Ru ( 0.000000, 0.000000, 0.050960) 61 Ru ( 0.000000, 0.000000, 0.361041) 62 Ru ( 0.000000, 0.000000, -0.590975) 63 Ru ( 0.000000, 0.000000, 0.034991) 64 Ru ( 0.000000, 0.000000, -0.024319) 65 Ru ( 0.000000, 0.000000, -0.075200) 66 Ru ( 0.000000, 0.000000, 0.051553) 67 Ru ( 0.000000, 0.000000, -0.700164) 68 O ( 0.000000, 0.000000, -0.039174) 69 O ( 0.000000, 0.000000, 0.009781) 70 Ni ( 0.000000, 0.000000, 0.485160) 71 Ni ( 0.000000, 0.000000, 0.320651) 72 Ni ( 0.000000, 0.000000, 0.925452) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.633885 Potential: -541.702171 External: +0.000000 XC: -384.778691 Entropy (-ST): -1.709895 Local: +23.748594 -------------------------- Free energy: -513.808279 Extrapolated: -512.953331 Dipole-layer corrected work functions: 5.667412, 6.666035 eV Spin contamination: 3.784057 electrons Fermi level: -6.16672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24048 0.22549 -6.29521 0.26109 0 338 -6.15426 0.15629 -6.21889 0.20918 0 339 -6.11455 0.12415 -6.18705 0.18355 0 340 -6.08028 0.09880 -6.14038 0.14484 1 337 -6.21721 0.20787 -6.25238 0.23398 1 338 -6.17304 0.17193 -6.20631 0.19923 1 339 -6.13714 0.14219 -6.15933 0.16051 1 340 -6.09618 0.11020 -6.12371 0.13136 No gap Forces in eV/Ang: 0 O -0.00028 0.02345 -0.37708 1 O 0.00020 0.04210 0.45981 2 O -0.51524 -0.00303 -0.66958 3 O 0.51529 -0.00302 -0.66945 4 O 0.00182 -0.01790 -0.04872 5 O -0.00179 0.01547 0.48057 6 O -0.01591 0.00023 -0.06244 7 O 0.01550 -0.00015 -0.06441 8 O -0.00207 -0.01933 0.05081 9 O -0.00138 -0.01108 -0.11152 10 O -0.01020 -0.00472 0.01218 11 O 0.01043 -0.00665 0.01206 12 O 0.00917 0.06057 0.05393 13 O -0.00219 -0.06716 -0.00022 14 O -0.00025 -0.01712 -0.36976 15 O 0.00054 -0.03126 0.42203 16 O -0.46277 0.01468 -0.66741 17 O 0.46285 0.01469 -0.66738 18 O 0.00538 -0.04842 -0.08052 19 O -0.00213 -0.07540 0.46209 20 O -0.04303 0.00222 -0.02815 21 O 0.04270 0.00237 -0.03000 22 O -0.00622 0.04577 0.04512 23 O 0.00070 0.01025 -0.10351 24 O -0.00658 -0.00961 -0.07811 25 O 0.00410 -0.00957 -0.08392 26 O 0.01058 -0.01842 0.07595 27 O 0.02951 0.04423 -0.06119 28 O -0.01757 0.04006 -0.05033 29 O -0.00007 -0.01111 -0.31867 30 O 0.00029 -0.01571 0.46000 31 O -0.47334 -0.01064 -0.67341 32 O 0.47340 -0.01068 -0.67337 33 O 0.00498 0.03537 -0.05237 34 O -0.00328 0.04427 0.51585 35 O 0.00106 -0.00982 -0.05927 36 O -0.00129 -0.00954 -0.06055 37 O 0.00420 0.00041 -0.00076 38 O -0.00356 -0.00404 0.02896 39 O -0.01221 0.01309 -0.00872 40 O 0.01207 0.01291 -0.00791 41 O -0.00088 0.02068 0.09604 42 O 0.02830 0.04888 0.05131 43 O -0.03385 0.04338 0.05580 44 O 0.00006 0.01503 1.40245 45 O 0.00002 -0.02475 1.40318 46 O 0.00011 0.01603 1.35916 47 Ru -0.00003 0.00631 1.66947 48 Ru -0.00030 0.01293 -2.41033 49 Ru -0.00064 -0.04033 0.05273 50 Ru 0.00095 0.01751 -0.28055 51 Ru -0.00031 0.01182 0.03983 52 Ru 0.00028 0.04248 0.12773 53 Ru -0.00032 0.15064 0.07100 54 Ru -0.00341 -0.02955 0.02074 55 Ru -0.00004 -0.00807 1.66445 56 Ru -0.00038 -0.01423 -2.35243 57 Ru -0.00174 -0.01272 0.15578 58 Ru 0.00128 -0.00140 -0.33666 59 Ru -0.00104 0.01360 0.04741 60 Ru 0.00160 -0.06987 0.17660 61 Ru -0.00005 -0.00060 1.62526 62 Ru -0.00026 -0.00300 -2.40399 63 Ru -0.00071 0.07252 0.17754 64 Ru 0.00089 -0.01321 -0.31953 65 Ru -0.00019 -0.01739 0.02158 66 Ru 0.00018 -0.00512 0.09505 67 Ru 0.00239 -0.16549 -0.10159 68 O -0.00354 0.07412 0.17983 69 O 0.00458 -0.07169 0.00030 70 Ni -0.00292 0.05426 0.02439 71 Ni 0.00068 -0.01295 0.06376 72 Ni -0.00009 -0.04236 0.08011 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197249 0.009202 20.146605 ( 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 -0.001453 0.011794 23.370538 ( 0.0000, 0.0000, 0.0000) 9 O 3.195933 0.003855 22.725141 ( 0.0000, 0.0000, 0.0000) 10 O 1.235726 1.544662 21.419029 ( 0.0000, 0.0000, 0.0000) 11 O 5.157639 1.544884 21.419249 ( 0.0000, 0.0000, 0.0000) 12 O -0.010564 0.093146 25.844690 ( 0.0000, 0.0000, 0.0000) 13 O 4.399623 1.549235 24.709889 ( 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 3.196883 3.078390 20.152036 ( 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 -0.001433 3.106969 23.372044 ( 0.0000, 0.0000, 0.0000) 23 O 3.196347 3.099418 22.570119 ( 0.0000, 0.0000, 0.0000) 24 O 1.242229 4.654129 21.400024 ( 0.0000, 0.0000, 0.0000) 25 O 5.150163 4.653161 21.400101 ( 0.0000, 0.0000, 0.0000) 26 O -0.010073 3.025858 25.847193 ( 0.0000, 0.0000, 0.0000) 27 O 4.399889 4.679403 24.761853 ( 0.0000, 0.0000, 0.0000) 28 O 1.989702 4.677463 24.762683 ( 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 3.197256 6.225972 20.146074 ( 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 -0.002995 6.212987 23.320489 ( 0.0000, 0.0000, 0.0000) 38 O 3.196208 6.210798 22.620316 ( 0.0000, 0.0000, 0.0000) 39 O 1.248540 7.780992 21.414940 ( 0.0000, 0.0000, 0.0000) 40 O 5.144413 7.781483 21.414272 ( 0.0000, 0.0000, 0.0000) 41 O -0.003506 6.231543 25.737808 ( 0.0000, 0.0000, 0.0000) 42 O 4.404488 7.738891 24.669049 ( 0.0000, 0.0000, 0.0000) 43 O 1.984437 7.740326 24.669588 ( 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 -0.001102 -0.008960 21.456605 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196705 1.520024 21.444573 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195222 -0.002233 24.948605 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003254 1.563601 24.783483 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001112 3.108069 21.455951 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196456 4.644229 21.368021 ( 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 -0.001393 6.214047 21.454011 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196511 7.818493 21.425335 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194164 6.176435 24.476974 ( 0.0000, 0.0000, 0.0000) 68 O 3.197532 -0.059473 26.632921 ( 0.0000, 0.0000, 0.0000) 69 O 1.988432 1.549003 24.713783 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003109 7.739528 24.607720 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003461 4.717598 24.611305 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194329 3.135519 24.527031 ( 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 09:30:48 -2.46 +inf -513.016010 3 1 -0.8650 iter: 2 09:31:46 -2.92 -2.72 -513.338233 4 1 -0.4106 iter: 3 09:32:45 -3.08 -2.36 -513.714375 3 1 -0.5186 iter: 4 09:33:48 -3.26 -2.15 -512.959472 3 1 -0.7553 iter: 5 09:34:50 -4.14 -3.25 -512.963518 2 1 -0.8127 iter: 6 09:35:49 -4.52 -3.38 -512.963428 3 1 -0.8113 iter: 7 09:36:47 -4.91 -3.45 -512.962995 3 1 -0.7951 iter: 8 09:37:45 -5.37 -3.60 -512.962779 3 1 -0.7946 iter: 9 09:38:44 -5.43 -3.48 -512.962432 2 1 -0.7960 iter: 10 09:39:43 -5.26 -3.64 -512.962312 3 1 -0.8057 iter: 11 09:40:41 -5.62 -3.72 -512.962596 3 1 -0.8050 iter: 12 09:41:40 -5.70 -3.84 -512.964343 2 1 -0.8135 iter: 13 09:42:38 -5.53 -3.39 -512.962017 2 1 -0.8024 iter: 14 09:43:37 -5.64 -3.84 -512.961816 2 1 -0.7919 iter: 15 09:44:35 -5.71 -3.98 -512.961949 2 1 -0.7946 iter: 16 09:45:34 -6.12 -4.12 -512.962178 2 1 -0.7948 iter: 17 09:46:32 -6.60 -4.18 -512.962042 2 1 -0.7970 iter: 18 09:47:31 -6.49 -4.02 -512.962126 2 1 -0.7896 iter: 19 09:48:29 -6.35 -3.89 -512.961885 2 1 -0.7881 iter: 20 09:49:27 -7.16 -4.33 -512.961908 2 1 -0.7875 iter: 21 09:50:26 -6.87 -4.33 -512.962235 2 1 -0.7883 iter: 22 09:51:25 -7.09 -4.12 -512.962338 2 1 -0.7893 iter: 23 09:52:24 -6.98 -4.12 -512.962332 2 1 -0.7869 iter: 24 09:53:23 -6.91 -4.42 -512.962218 2 1 -0.7849 iter: 25 09:54:21 -6.90 -4.29 -512.962219 2 1 -0.7828 iter: 26 09:55:20 -7.20 -4.61 -512.962320 2 1 -0.7802 iter: 27 09:56:19 -7.21 -4.17 -512.962382 2 1 -0.7773 iter: 28 09:57:17 -7.20 -4.06 -512.962322 2 1 -0.7760 iter: 29 09:58:15 -7.61 -4.13 -512.962196 2 1 -0.7764 Converged after 29 iterations. Dipole moment: (-56.851786, -51.123046, -0.330263) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.788083) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003258) 1 O ( 0.000000, 0.000000, -0.005631) 2 O ( 0.000000, 0.000000, -0.002586) 3 O ( 0.000000, 0.000000, -0.002587) 4 O ( 0.000000, 0.000000, -0.011340) 5 O ( 0.000000, 0.000000, -0.007889) 6 O ( 0.000000, 0.000000, -0.001376) 7 O ( 0.000000, 0.000000, -0.001371) 8 O ( 0.000000, 0.000000, 0.027551) 9 O ( 0.000000, 0.000000, -0.003681) 10 O ( 0.000000, 0.000000, 0.002084) 11 O ( 0.000000, 0.000000, 0.001991) 12 O ( 0.000000, 0.000000, -0.201900) 13 O ( 0.000000, 0.000000, 0.009269) 14 O ( 0.000000, 0.000000, 0.002636) 15 O ( 0.000000, 0.000000, -0.006613) 16 O ( 0.000000, 0.000000, 0.008958) 17 O ( 0.000000, 0.000000, 0.008952) 18 O ( 0.000000, 0.000000, -0.007521) 19 O ( 0.000000, 0.000000, -0.007961) 20 O ( 0.000000, 0.000000, 0.000293) 21 O ( 0.000000, 0.000000, 0.000299) 22 O ( 0.000000, 0.000000, 0.026840) 23 O ( 0.000000, 0.000000, 0.057592) 24 O ( 0.000000, 0.000000, -0.001752) 25 O ( 0.000000, 0.000000, -0.001697) 26 O ( 0.000000, 0.000000, -0.152700) 27 O ( 0.000000, 0.000000, -0.040680) 28 O ( 0.000000, 0.000000, -0.040344) 29 O ( 0.000000, 0.000000, 0.008536) 30 O ( 0.000000, 0.000000, -0.009391) 31 O ( 0.000000, 0.000000, 0.009345) 32 O ( 0.000000, 0.000000, 0.009339) 33 O ( 0.000000, 0.000000, -0.005824) 34 O ( 0.000000, 0.000000, 0.000672) 35 O ( 0.000000, 0.000000, 0.000983) 36 O ( 0.000000, 0.000000, 0.000988) 37 O ( 0.000000, 0.000000, 0.030800) 38 O ( 0.000000, 0.000000, -0.008833) 39 O ( 0.000000, 0.000000, 0.000441) 40 O ( 0.000000, 0.000000, 0.000469) 41 O ( 0.000000, 0.000000, 0.135673) 42 O ( 0.000000, 0.000000, -0.023252) 43 O ( 0.000000, 0.000000, -0.023017) 44 O ( 0.000000, 0.000000, -0.008539) 45 O ( 0.000000, 0.000000, -0.003779) 46 O ( 0.000000, 0.000000, -0.133962) 47 Ru ( 0.000000, 0.000000, -0.049620) 48 Ru ( 0.000000, 0.000000, 0.575175) 49 Ru ( 0.000000, 0.000000, -0.017247) 50 Ru ( 0.000000, 0.000000, -0.028291) 51 Ru ( 0.000000, 0.000000, 0.102973) 52 Ru ( 0.000000, 0.000000, -0.178069) 53 Ru ( 0.000000, 0.000000, 0.014891) 54 Ru ( 0.000000, 0.000000, -0.864852) 55 Ru ( 0.000000, 0.000000, -0.059895) 56 Ru ( 0.000000, 0.000000, -0.566356) 57 Ru ( 0.000000, 0.000000, -0.012501) 58 Ru ( 0.000000, 0.000000, -0.036895) 59 Ru ( 0.000000, 0.000000, 0.110765) 60 Ru ( 0.000000, 0.000000, 0.053776) 61 Ru ( 0.000000, 0.000000, 0.367115) 62 Ru ( 0.000000, 0.000000, -0.599695) 63 Ru ( 0.000000, 0.000000, 0.034964) 64 Ru ( 0.000000, 0.000000, -0.024644) 65 Ru ( 0.000000, 0.000000, -0.078459) 66 Ru ( 0.000000, 0.000000, 0.050293) 67 Ru ( 0.000000, 0.000000, -0.700541) 68 O ( 0.000000, 0.000000, -0.037380) 69 O ( 0.000000, 0.000000, 0.009179) 70 Ni ( 0.000000, 0.000000, 0.509740) 71 Ni ( 0.000000, 0.000000, 0.341923) 72 Ni ( 0.000000, 0.000000, 0.922967) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.534542 Potential: -541.685736 External: +0.000000 XC: -384.714987 Entropy (-ST): -1.708843 Local: +23.758406 -------------------------- Free energy: -513.816618 Extrapolated: -512.962196 Dipole-layer corrected work functions: 5.664372, 6.666361 eV Spin contamination: 3.876088 electrons Fermi level: -6.16537 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24331 0.22852 -6.28695 0.25711 0 338 -6.15187 0.15543 -6.21615 0.20810 0 339 -6.11536 0.12584 -6.18424 0.18235 0 340 -6.08014 0.09965 -6.13863 0.14452 1 337 -6.21830 0.20978 -6.24849 0.23220 1 338 -6.17196 0.17216 -6.20231 0.19711 1 339 -6.13677 0.14300 -6.15794 0.16048 1 340 -6.09287 0.10877 -6.12213 0.13118 No gap Forces in eV/Ang: 0 O -0.00026 0.02451 -0.37760 1 O 0.00013 0.04099 0.45247 2 O -0.51523 -0.00292 -0.66741 3 O 0.51529 -0.00291 -0.66732 4 O -0.00078 -0.01027 0.03067 5 O -0.00191 0.01619 0.49614 6 O -0.00779 -0.00382 -0.07667 7 O 0.00747 -0.00411 -0.07831 8 O -0.00421 -0.01792 0.03334 9 O -0.00055 -0.00752 -0.09350 10 O -0.00936 0.00706 0.03461 11 O 0.01030 0.00447 0.03382 12 O 0.01169 0.03996 0.07455 13 O 0.00781 -0.02856 0.02244 14 O -0.00024 -0.01855 -0.36923 15 O 0.00042 -0.03091 0.41283 16 O -0.46233 0.01518 -0.66517 17 O 0.46240 0.01518 -0.66516 18 O 0.00208 0.03075 0.05038 19 O -0.00208 -0.08396 0.47358 20 O -0.04095 0.00301 -0.02967 21 O 0.04076 0.00326 -0.03100 22 O -0.00916 0.01632 0.04893 23 O -0.00613 -0.00929 0.02144 24 O 0.00091 -0.01229 -0.05568 25 O 0.00286 -0.00928 -0.06217 26 O 0.01074 -0.03149 0.06813 27 O 0.06291 0.01174 -0.02624 28 O -0.07113 0.01164 -0.02081 29 O -0.00007 -0.01095 -0.31739 30 O 0.00008 -0.01602 0.45084 31 O -0.47263 -0.01119 -0.67126 32 O 0.47269 -0.01122 -0.67124 33 O -0.00104 -0.01247 0.02094 34 O -0.00316 0.04962 0.52409 35 O 0.00795 -0.00852 -0.07061 36 O -0.00807 -0.00842 -0.07148 37 O 0.00444 -0.00360 0.01642 38 O -0.00381 -0.00402 0.05768 39 O -0.00952 0.00604 0.00806 40 O 0.00900 0.00606 0.00952 41 O 0.00651 0.02694 0.07570 42 O 0.04831 0.04150 0.07136 43 O -0.04685 0.03412 0.07337 44 O 0.00004 0.01332 1.41392 45 O 0.00002 -0.02393 1.41197 46 O 0.00009 0.01688 1.36467 47 Ru -0.00003 0.00647 1.66968 48 Ru -0.00028 0.01626 -2.40257 49 Ru -0.00028 -0.03835 0.02804 50 Ru 0.00092 0.01924 -0.26101 51 Ru 0.00046 -0.00030 -0.00093 52 Ru 0.00067 0.00701 0.05226 53 Ru -0.00187 0.08553 0.12980 54 Ru -0.00275 -0.00440 0.02637 55 Ru -0.00005 -0.00819 1.66410 56 Ru -0.00030 -0.01935 -2.34783 57 Ru -0.00130 -0.02921 0.10559 58 Ru 0.00109 -0.00128 -0.32313 59 Ru -0.00125 0.01587 -0.00021 60 Ru -0.00040 -0.01518 0.13823 61 Ru -0.00005 -0.00085 1.62321 62 Ru -0.00018 -0.00048 -2.39700 63 Ru 0.00009 0.08817 0.14335 64 Ru 0.00078 -0.01496 -0.30153 65 Ru -0.00086 -0.00708 -0.03024 66 Ru -0.00005 -0.01809 0.06396 67 Ru 0.00671 -0.04056 -0.16568 68 O -0.00391 0.02094 0.04622 69 O -0.00730 -0.03802 0.01745 70 Ni -0.00322 0.03515 0.03751 71 Ni 0.00273 0.01705 0.05635 72 Ni 0.00524 -0.07029 -0.00800 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197291 0.009185 20.143856 ( 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 -0.001542 0.011187 23.373374 ( 0.0000, 0.0000, 0.0000) 9 O 3.195862 0.003563 22.721933 ( 0.0000, 0.0000, 0.0000) 10 O 1.235144 1.544293 21.419963 ( 0.0000, 0.0000, 0.0000) 11 O 5.158187 1.544448 21.420177 ( 0.0000, 0.0000, 0.0000) 12 O -0.010225 0.096190 25.849567 ( 0.0000, 0.0000, 0.0000) 13 O 4.399178 1.546907 24.708888 ( 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 3.197041 3.074584 20.147685 ( 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 -0.001753 3.110305 23.375086 ( 0.0000, 0.0000, 0.0000) 23 O 3.196502 3.099631 22.565026 ( 0.0000, 0.0000, 0.0000) 24 O 1.242342 4.653785 21.396368 ( 0.0000, 0.0000, 0.0000) 25 O 5.150078 4.652859 21.396271 ( 0.0000, 0.0000, 0.0000) 26 O -0.009662 3.023553 25.852483 ( 0.0000, 0.0000, 0.0000) 27 O 4.399817 4.680166 24.761012 ( 0.0000, 0.0000, 0.0000) 28 O 1.990233 4.677945 24.762350 ( 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 3.197415 6.228439 20.142409 ( 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 -0.002790 6.213099 23.321477 ( 0.0000, 0.0000, 0.0000) 38 O 3.196038 6.209927 22.618952 ( 0.0000, 0.0000, 0.0000) 39 O 1.248167 7.781431 21.414891 ( 0.0000, 0.0000, 0.0000) 40 O 5.144790 7.781908 21.414263 ( 0.0000, 0.0000, 0.0000) 41 O -0.003492 6.233204 25.742380 ( 0.0000, 0.0000, 0.0000) 42 O 4.403809 7.740586 24.671921 ( 0.0000, 0.0000, 0.0000) 43 O 1.984983 7.741739 24.672671 ( 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 -0.001120 -0.008888 21.459125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196710 1.519070 21.445196 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195215 -0.000970 24.958936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003349 1.563514 24.786410 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001168 3.108622 21.458200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196508 4.642951 21.366144 ( 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 -0.001404 6.213641 21.455397 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196516 7.819154 21.425241 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194229 6.174449 24.472515 ( 0.0000, 0.0000, 0.0000) 68 O 3.197296 -0.056768 26.642378 ( 0.0000, 0.0000, 0.0000) 69 O 1.988759 1.546469 24.712799 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003195 7.740616 24.611425 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003427 4.718499 24.616128 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194337 3.134276 24.528782 ( 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 10:00:29 -2.39 +inf -520.549693 3 1 +0.0490 iter: 2 10:01:28 +0.52 -1.65 -1205.976071 36 1 +0.7147 iter: 3 10:02:27 -0.85 -0.76 -547.453428 38 1 +1.1674 iter: 4 10:03:25 -1.14 -1.40 -515.488076 37 1 +0.6668 iter: 5 10:04:24 -1.42 -1.97 -513.091578 3 1 -0.1640 iter: 6 10:05:23 -1.62 -2.39 -512.897102 3 1 -0.6388 iter: 7 10:06:22 -1.69 -2.65 -513.263283 3 1 -0.7258 iter: 8 10:07:22 -1.96 -2.31 -512.971578 3 1 -0.8072 iter: 9 10:08:22 -2.21 -2.83 -512.973546 3 1 -0.8190 iter: 10 10:09:21 -2.47 -3.01 -512.985156 3 1 -0.8069 iter: 11 10:10:21 -2.93 -2.94 -512.992494 3 1 -0.7005 iter: 12 10:11:21 -3.31 -2.92 -513.044086 3 1 -0.6157 iter: 13 10:12:21 -3.58 -2.66 -512.996659 3 1 -0.5821 iter: 14 10:13:20 -3.80 -2.84 -512.988287 2 1 -0.5601 iter: 15 10:14:20 -4.03 -2.90 -512.985982 3 1 -0.5339 iter: 16 10:15:19 -4.16 -2.93 -512.971692 3 1 -0.5944 iter: 17 10:16:18 -4.29 -3.06 -512.998766 3 1 -0.5588 iter: 18 10:17:18 -4.30 -2.87 -512.966760 3 1 -0.6305 iter: 19 10:18:17 -4.44 -3.27 -512.993364 3 1 -0.6449 iter: 20 10:19:17 -4.79 -2.89 -512.980050 3 1 -0.6738 iter: 21 10:20:16 -5.00 -3.02 -512.980461 3 1 -0.6893 iter: 22 10:21:16 -5.09 -3.02 -512.984497 3 1 -0.6768 iter: 23 10:22:15 -5.53 -2.97 -512.986906 2 1 -0.6613 iter: 24 10:23:15 -4.91 -2.94 -512.969409 2 1 -0.6931 iter: 25 10:24:15 -4.41 -3.18 -512.977548 3 1 -0.7333 iter: 26 10:25:14 -4.56 -3.16 -512.982361 3 1 -0.7329 iter: 27 10:26:13 -4.74 -3.00 -512.972224 3 1 -0.7269 iter: 28 10:27:13 -4.80 -3.13 -512.976097 3 1 -0.6979 iter: 29 10:28:13 -5.23 -3.04 -512.966781 3 1 -0.6951 iter: 30 10:29:12 -5.41 -3.26 -512.965326 3 1 -0.6912 iter: 31 10:30:12 -5.42 -3.37 -512.963391 3 1 -0.7006 iter: 32 10:31:11 -5.68 -3.62 -512.963243 3 1 -0.7102 iter: 33 10:32:11 -5.99 -3.85 -512.964178 3 1 -0.7165 iter: 34 10:33:11 -6.11 -3.66 -512.964108 3 1 -0.7172 iter: 35 10:34:10 -5.88 -3.77 -512.964035 3 1 -0.7189 iter: 36 10:35:10 -6.13 -3.95 -512.964138 2 1 -0.7197 iter: 37 10:36:09 -6.47 -4.04 -512.964205 2 1 -0.7134 iter: 38 10:37:09 -6.44 -3.97 -512.963858 3 1 -0.7127 iter: 39 10:38:08 -6.61 -4.15 -512.963953 2 1 -0.7118 iter: 40 10:39:07 -6.73 -4.15 -512.964049 3 1 -0.7113 iter: 41 10:40:07 -6.79 -4.21 -512.964284 3 1 -0.7136 iter: 42 10:41:06 -6.79 -4.34 -512.964357 3 1 -0.7128 iter: 43 10:42:06 -6.73 -4.34 -512.964735 3 1 -0.7086 iter: 44 10:43:05 -6.56 -3.88 -512.964418 3 1 -0.7109 iter: 45 10:44:04 -6.92 -4.53 -512.964645 2 1 -0.7118 iter: 46 10:45:04 -7.22 -4.52 -512.964720 2 1 -0.7126 iter: 47 10:46:03 -7.48 -4.53 -512.964812 2 1 -0.7129 Converged after 47 iterations. Dipole moment: (-56.871551, -51.490941, -0.324114) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.714849) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003353) 1 O ( 0.000000, 0.000000, -0.005594) 2 O ( 0.000000, 0.000000, -0.002302) 3 O ( 0.000000, 0.000000, -0.002302) 4 O ( 0.000000, 0.000000, -0.011644) 5 O ( 0.000000, 0.000000, -0.008005) 6 O ( 0.000000, 0.000000, -0.001306) 7 O ( 0.000000, 0.000000, -0.001302) 8 O ( 0.000000, 0.000000, 0.027494) 9 O ( 0.000000, 0.000000, -0.003691) 10 O ( 0.000000, 0.000000, 0.001969) 11 O ( 0.000000, 0.000000, 0.001885) 12 O ( 0.000000, 0.000000, -0.200835) 13 O ( 0.000000, 0.000000, 0.009598) 14 O ( 0.000000, 0.000000, 0.002736) 15 O ( 0.000000, 0.000000, -0.006618) 16 O ( 0.000000, 0.000000, 0.008651) 17 O ( 0.000000, 0.000000, 0.008646) 18 O ( 0.000000, 0.000000, -0.007475) 19 O ( 0.000000, 0.000000, -0.008072) 20 O ( 0.000000, 0.000000, 0.000236) 21 O ( 0.000000, 0.000000, 0.000241) 22 O ( 0.000000, 0.000000, 0.027261) 23 O ( 0.000000, 0.000000, 0.055908) 24 O ( 0.000000, 0.000000, -0.001670) 25 O ( 0.000000, 0.000000, -0.001626) 26 O ( 0.000000, 0.000000, -0.149586) 27 O ( 0.000000, 0.000000, -0.038571) 28 O ( 0.000000, 0.000000, -0.038150) 29 O ( 0.000000, 0.000000, 0.008403) 30 O ( 0.000000, 0.000000, -0.009115) 31 O ( 0.000000, 0.000000, 0.009025) 32 O ( 0.000000, 0.000000, 0.009020) 33 O ( 0.000000, 0.000000, -0.005819) 34 O ( 0.000000, 0.000000, 0.000750) 35 O ( 0.000000, 0.000000, 0.000945) 36 O ( 0.000000, 0.000000, 0.000948) 37 O ( 0.000000, 0.000000, 0.031649) 38 O ( 0.000000, 0.000000, -0.008855) 39 O ( 0.000000, 0.000000, 0.000439) 40 O ( 0.000000, 0.000000, 0.000459) 41 O ( 0.000000, 0.000000, 0.148378) 42 O ( 0.000000, 0.000000, -0.021163) 43 O ( 0.000000, 0.000000, -0.020965) 44 O ( 0.000000, 0.000000, -0.008773) 45 O ( 0.000000, 0.000000, -0.003959) 46 O ( 0.000000, 0.000000, -0.130612) 47 Ru ( 0.000000, 0.000000, -0.044689) 48 Ru ( 0.000000, 0.000000, 0.552602) 49 Ru ( 0.000000, 0.000000, -0.015501) 50 Ru ( 0.000000, 0.000000, -0.027460) 51 Ru ( 0.000000, 0.000000, 0.099187) 52 Ru ( 0.000000, 0.000000, -0.184280) 53 Ru ( 0.000000, 0.000000, 0.011195) 54 Ru ( 0.000000, 0.000000, -0.857087) 55 Ru ( 0.000000, 0.000000, -0.054136) 56 Ru ( 0.000000, 0.000000, -0.549613) 57 Ru ( 0.000000, 0.000000, -0.011796) 58 Ru ( 0.000000, 0.000000, -0.036313) 59 Ru ( 0.000000, 0.000000, 0.108958) 60 Ru ( 0.000000, 0.000000, 0.054949) 61 Ru ( 0.000000, 0.000000, 0.351015) 62 Ru ( 0.000000, 0.000000, -0.582222) 63 Ru ( 0.000000, 0.000000, 0.032496) 64 Ru ( 0.000000, 0.000000, -0.023725) 65 Ru ( 0.000000, 0.000000, -0.080777) 66 Ru ( 0.000000, 0.000000, 0.048702) 67 Ru ( 0.000000, 0.000000, -0.679424) 68 O ( 0.000000, 0.000000, -0.038958) 69 O ( 0.000000, 0.000000, 0.009532) 70 Ni ( 0.000000, 0.000000, 0.527906) 71 Ni ( 0.000000, 0.000000, 0.359789) 72 Ni ( 0.000000, 0.000000, 0.920563) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.391893 Potential: -541.620218 External: +0.000000 XC: -384.637246 Entropy (-ST): -1.710847 Local: +23.756183 -------------------------- Free energy: -513.820235 Extrapolated: -512.964812 Dipole-layer corrected work functions: 5.675417, 6.658752 eV Spin contamination: 3.873520 electrons Fermi level: -6.16708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24928 0.23155 -6.28675 0.25597 0 338 -6.15335 0.15524 -6.21868 0.20874 0 339 -6.11980 0.12798 -6.18447 0.18111 0 340 -6.08328 0.10065 -6.13966 0.14395 1 337 -6.22168 0.21106 -6.24827 0.23083 1 338 -6.17292 0.17153 -6.20176 0.19528 1 339 -6.13977 0.14404 -6.15753 0.15871 1 340 -6.09415 0.10844 -6.12358 0.13097 No gap Forces in eV/Ang: 0 O -0.00024 0.02568 -0.37838 1 O 0.00011 0.04091 0.45243 2 O -0.51197 -0.00288 -0.67111 3 O 0.51203 -0.00287 -0.67104 4 O -0.00180 -0.01190 0.07597 5 O -0.00191 0.01726 0.50421 6 O -0.00391 -0.00587 -0.08540 7 O 0.00362 -0.00605 -0.08681 8 O -0.00339 -0.01981 0.02112 9 O -0.00026 -0.00278 -0.06422 10 O -0.00823 0.01225 0.04878 11 O 0.00874 0.01012 0.04682 12 O 0.00514 0.02026 0.07601 13 O 0.01161 -0.01497 0.04375 14 O -0.00022 -0.01985 -0.36942 15 O 0.00035 -0.03155 0.41091 16 O -0.46205 0.01433 -0.66928 17 O 0.46211 0.01433 -0.66928 18 O 0.00024 0.09462 0.12475 19 O -0.00191 -0.09065 0.47752 20 O -0.04093 0.00311 -0.03151 21 O 0.04078 0.00337 -0.03250 22 O -0.00530 -0.00144 0.04212 23 O -0.00407 -0.01323 0.09301 24 O 0.00726 -0.00933 -0.03120 25 O -0.00012 -0.00460 -0.03634 26 O -0.00162 -0.03678 0.05810 27 O 0.06479 -0.00420 -0.01837 28 O -0.07674 -0.00154 -0.01822 29 O -0.00006 -0.01087 -0.31950 30 O -0.00002 -0.01612 0.44673 31 O -0.47212 -0.01037 -0.67532 32 O 0.47217 -0.01039 -0.67530 33 O -0.00323 -0.04246 0.07752 34 O -0.00301 0.05405 0.52328 35 O 0.01148 -0.00761 -0.07873 36 O -0.01159 -0.00761 -0.07940 37 O 0.00429 -0.00112 -0.00372 38 O -0.00381 -0.00273 0.02243 39 O -0.00570 -0.00130 0.01807 40 O 0.00526 -0.00150 0.01999 41 O 0.00993 0.02071 0.06267 42 O 0.02606 0.02970 0.07334 43 O -0.02408 0.02517 0.07395 44 O 0.00003 0.01337 1.41011 45 O 0.00002 -0.02459 1.40631 46 O 0.00009 0.01713 1.36097 47 Ru -0.00003 0.00584 1.67217 48 Ru -0.00027 0.01828 -2.41948 49 Ru -0.00015 -0.03841 0.00632 50 Ru 0.00092 0.02035 -0.25572 51 Ru 0.00082 -0.00349 -0.02314 52 Ru 0.00048 -0.00571 -0.00973 53 Ru -0.00298 0.01213 0.04161 54 Ru -0.00191 0.00778 0.00604 55 Ru -0.00005 -0.00755 1.66639 56 Ru -0.00024 -0.01585 -2.36469 57 Ru -0.00102 -0.03529 0.07381 58 Ru 0.00104 -0.00071 -0.32127 59 Ru -0.00049 0.01232 -0.02879 60 Ru -0.00116 0.01285 0.07198 61 Ru -0.00005 -0.00095 1.62863 62 Ru -0.00015 -0.00522 -2.41244 63 Ru 0.00047 0.09531 0.11898 64 Ru 0.00079 -0.01674 -0.29801 65 Ru -0.00021 -0.00255 -0.05211 66 Ru -0.00043 -0.02128 0.02251 67 Ru 0.00567 0.04246 -0.09994 68 O -0.00311 0.03328 0.07284 69 O -0.01685 -0.02161 0.03617 70 Ni -0.00218 0.03598 0.03725 71 Ni 0.00344 0.01809 0.04203 72 Ni 0.00575 -0.06548 -0.03944 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197285 0.008833 20.143571 ( 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 -0.001664 0.010366 23.375613 ( 0.0000, 0.0000, 0.0000) 9 O 3.195811 0.003285 22.718400 ( 0.0000, 0.0000, 0.0000) 10 O 1.234606 1.544313 21.421524 ( 0.0000, 0.0000, 0.0000) 11 O 5.158715 1.544382 21.421690 ( 0.0000, 0.0000, 0.0000) 12 O -0.009907 0.098539 25.854030 ( 0.0000, 0.0000, 0.0000) 13 O 4.399181 1.544963 24.709199 ( 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 3.197150 3.074225 20.147343 ( 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 -0.002056 3.112338 23.377818 ( 0.0000, 0.0000, 0.0000) 23 O 3.196540 3.099580 22.563508 ( 0.0000, 0.0000, 0.0000) 24 O 1.242555 4.653368 21.393360 ( 0.0000, 0.0000, 0.0000) 25 O 5.150027 4.652567 21.393049 ( 0.0000, 0.0000, 0.0000) 26 O -0.009446 3.021417 25.856966 ( 0.0000, 0.0000, 0.0000) 27 O 4.401070 4.680782 24.759813 ( 0.0000, 0.0000, 0.0000) 28 O 1.989091 4.678456 24.761460 ( 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 3.197458 6.229161 20.141637 ( 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 -0.002572 6.213156 23.321904 ( 0.0000, 0.0000, 0.0000) 38 O 3.195847 6.209367 22.618753 ( 0.0000, 0.0000, 0.0000) 39 O 1.247808 7.781696 21.415182 ( 0.0000, 0.0000, 0.0000) 40 O 5.145143 7.782159 21.414619 ( 0.0000, 0.0000, 0.0000) 41 O -0.003284 6.234598 25.746620 ( 0.0000, 0.0000, 0.0000) 42 O 4.404041 7.742315 24.675105 ( 0.0000, 0.0000, 0.0000) 43 O 1.984696 7.743207 24.676003 ( 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 -0.001115 -0.008856 21.460287 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196724 1.518698 21.445971 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195145 0.000505 24.965829 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003455 1.563448 24.788256 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001213 3.109233 21.459126 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196521 4.642145 21.367309 ( 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 6.213284 21.455285 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196511 7.819040 21.426025 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194368 6.173413 24.468065 ( 0.0000, 0.0000, 0.0000) 68 O 3.197089 -0.054217 26.649779 ( 0.0000, 0.0000, 0.0000) 69 O 1.988575 1.544271 24.712961 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003298 7.742177 24.614360 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003341 4.719319 24.619911 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194438 3.132223 24.529649 ( 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 10:48:18 -2.97 +inf -513.018819 3 1 -0.7647 iter: 2 10:49:17 -2.91 -2.77 -515.952599 3 1 +0.4921 iter: 3 10:50:17 -2.76 -1.90 -513.055699 3 1 -0.1712 iter: 4 10:51:16 -3.34 -2.46 -512.975030 3 1 -0.3945 iter: 5 10:52:15 -4.04 -3.04 -512.975873 2 1 -0.4721 iter: 6 10:53:15 -4.29 -3.08 -512.964764 3 1 -0.5396 iter: 7 10:54:15 -4.61 -3.47 -512.966376 3 1 -0.6116 iter: 8 10:55:13 -4.76 -3.70 -512.969739 2 1 -0.6718 iter: 9 10:56:12 -4.84 -3.44 -512.969661 3 1 -0.6858 iter: 10 10:57:11 -5.11 -3.81 -512.969302 3 1 -0.6936 iter: 11 10:58:10 -5.58 -3.76 -512.969512 3 1 -0.6947 iter: 12 10:59:09 -5.90 -3.82 -512.969568 2 1 -0.6939 iter: 13 11:00:07 -5.74 -3.71 -512.969939 2 1 -0.6745 iter: 14 11:01:06 -5.74 -3.57 -512.968696 2 1 -0.6732 iter: 15 11:02:04 -6.17 -3.96 -512.968966 2 1 -0.6738 iter: 16 11:03:03 -6.42 -3.95 -512.968840 2 1 -0.6790 iter: 17 11:04:02 -6.46 -4.12 -512.969468 2 1 -0.6831 iter: 18 11:05:01 -6.17 -3.77 -512.968972 2 1 -0.6789 iter: 19 11:06:00 -6.17 -4.19 -512.969213 2 1 -0.6718 iter: 20 11:06:58 -6.38 -3.99 -512.968968 2 1 -0.6706 iter: 21 11:07:57 -6.51 -4.16 -512.968978 2 1 -0.6756 iter: 22 11:08:56 -6.93 -4.42 -512.969204 2 1 -0.6792 iter: 23 11:09:54 -6.84 -4.19 -512.969218 2 1 -0.6794 iter: 24 11:10:53 -6.93 -4.39 -512.969158 2 1 -0.6799 iter: 25 11:11:52 -6.93 -4.32 -512.969285 2 1 -0.6754 iter: 26 11:12:51 -7.17 -4.48 -512.969171 2 1 -0.6736 iter: 27 11:13:50 -7.34 -4.63 -512.969171 2 1 -0.6737 iter: 28 11:14:48 -7.70 -4.49 -512.969203 2 1 -0.6728 Converged after 28 iterations. Dipole moment: (-56.892550, -51.782740, -0.327454) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.680429) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003348) 1 O ( 0.000000, 0.000000, -0.005594) 2 O ( 0.000000, 0.000000, -0.002345) 3 O ( 0.000000, 0.000000, -0.002344) 4 O ( 0.000000, 0.000000, -0.011783) 5 O ( 0.000000, 0.000000, -0.008084) 6 O ( 0.000000, 0.000000, -0.001340) 7 O ( 0.000000, 0.000000, -0.001336) 8 O ( 0.000000, 0.000000, 0.027769) 9 O ( 0.000000, 0.000000, -0.003905) 10 O ( 0.000000, 0.000000, 0.002078) 11 O ( 0.000000, 0.000000, 0.002001) 12 O ( 0.000000, 0.000000, -0.204847) 13 O ( 0.000000, 0.000000, 0.009824) 14 O ( 0.000000, 0.000000, 0.002723) 15 O ( 0.000000, 0.000000, -0.006610) 16 O ( 0.000000, 0.000000, 0.008853) 17 O ( 0.000000, 0.000000, 0.008850) 18 O ( 0.000000, 0.000000, -0.007469) 19 O ( 0.000000, 0.000000, -0.008050) 20 O ( 0.000000, 0.000000, 0.000229) 21 O ( 0.000000, 0.000000, 0.000234) 22 O ( 0.000000, 0.000000, 0.027577) 23 O ( 0.000000, 0.000000, 0.055989) 24 O ( 0.000000, 0.000000, -0.001721) 25 O ( 0.000000, 0.000000, -0.001683) 26 O ( 0.000000, 0.000000, -0.154247) 27 O ( 0.000000, 0.000000, -0.037485) 28 O ( 0.000000, 0.000000, -0.037055) 29 O ( 0.000000, 0.000000, 0.008352) 30 O ( 0.000000, 0.000000, -0.009298) 31 O ( 0.000000, 0.000000, 0.009231) 32 O ( 0.000000, 0.000000, 0.009227) 33 O ( 0.000000, 0.000000, -0.005782) 34 O ( 0.000000, 0.000000, 0.000945) 35 O ( 0.000000, 0.000000, 0.000951) 36 O ( 0.000000, 0.000000, 0.000953) 37 O ( 0.000000, 0.000000, 0.032760) 38 O ( 0.000000, 0.000000, -0.009114) 39 O ( 0.000000, 0.000000, 0.000502) 40 O ( 0.000000, 0.000000, 0.000520) 41 O ( 0.000000, 0.000000, 0.159639) 42 O ( 0.000000, 0.000000, -0.020794) 43 O ( 0.000000, 0.000000, -0.020572) 44 O ( 0.000000, 0.000000, -0.009006) 45 O ( 0.000000, 0.000000, -0.004360) 46 O ( 0.000000, 0.000000, -0.133296) 47 Ru ( 0.000000, 0.000000, -0.046277) 48 Ru ( 0.000000, 0.000000, 0.565550) 49 Ru ( 0.000000, 0.000000, -0.015027) 50 Ru ( 0.000000, 0.000000, -0.028146) 51 Ru ( 0.000000, 0.000000, 0.100635) 52 Ru ( 0.000000, 0.000000, -0.186772) 53 Ru ( 0.000000, 0.000000, 0.012269) 54 Ru ( 0.000000, 0.000000, -0.876519) 55 Ru ( 0.000000, 0.000000, -0.055672) 56 Ru ( 0.000000, 0.000000, -0.562963) 57 Ru ( 0.000000, 0.000000, -0.011681) 58 Ru ( 0.000000, 0.000000, -0.037054) 59 Ru ( 0.000000, 0.000000, 0.111069) 60 Ru ( 0.000000, 0.000000, 0.056087) 61 Ru ( 0.000000, 0.000000, 0.359223) 62 Ru ( 0.000000, 0.000000, -0.594206) 63 Ru ( 0.000000, 0.000000, 0.032519) 64 Ru ( 0.000000, 0.000000, -0.024140) 65 Ru ( 0.000000, 0.000000, -0.084412) 66 Ru ( 0.000000, 0.000000, 0.048552) 67 Ru ( 0.000000, 0.000000, -0.671831) 68 O ( 0.000000, 0.000000, -0.037344) 69 O ( 0.000000, 0.000000, 0.009758) 70 Ni ( 0.000000, 0.000000, 0.542456) 71 Ni ( 0.000000, 0.000000, 0.375873) 72 Ni ( 0.000000, 0.000000, 0.928483) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.380197 Potential: -541.635239 External: +0.000000 XC: -384.624271 Entropy (-ST): -1.708899 Local: +23.764561 -------------------------- Free energy: -513.823653 Extrapolated: -512.969203 Dipole-layer corrected work functions: 5.667000, 6.660466 eV Spin contamination: 3.962701 electrons Fermi level: -6.16373 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24785 0.23290 -6.28071 0.25437 0 338 -6.14988 0.15514 -6.21637 0.20955 0 339 -6.11771 0.12897 -6.18088 0.18092 0 340 -6.08124 0.10157 -6.13671 0.14428 1 337 -6.21959 0.21204 -6.24233 0.22899 1 338 -6.16927 0.17128 -6.19627 0.19355 1 339 -6.13722 0.14470 -6.15268 0.15747 1 340 -6.09090 0.10852 -6.11940 0.13032 No gap Forces in eV/Ang: 0 O -0.00023 0.02637 -0.38067 1 O 0.00012 0.04188 0.45238 2 O -0.51546 -0.00262 -0.66846 3 O 0.51553 -0.00262 -0.66840 4 O -0.00178 -0.00818 0.08615 5 O -0.00182 0.01944 0.51189 6 O -0.00493 -0.00597 -0.08837 7 O 0.00466 -0.00603 -0.08960 8 O -0.00172 -0.01946 0.00222 9 O 0.00054 -0.00260 -0.01160 10 O -0.00495 0.01278 0.05009 11 O 0.00426 0.01214 0.04655 12 O -0.01322 0.00351 0.05618 13 O 0.00779 -0.00155 0.04218 14 O -0.00021 -0.02029 -0.37158 15 O 0.00029 -0.03250 0.41133 16 O -0.46409 0.01539 -0.66654 17 O 0.46415 0.01539 -0.66654 18 O -0.00062 0.09296 0.13339 19 O -0.00174 -0.09769 0.47906 20 O -0.04168 0.00337 -0.03568 21 O 0.04156 0.00355 -0.03643 22 O 0.00031 -0.00983 0.01064 23 O -0.00357 -0.01746 0.14939 24 O 0.01048 -0.00092 -0.00450 25 O -0.00462 0.00642 -0.00767 26 O -0.02554 -0.02617 0.03268 27 O 0.03513 -0.00889 -0.01407 28 O -0.04359 -0.00597 -0.01640 29 O -0.00006 -0.01075 -0.31997 30 O -0.00006 -0.01570 0.44806 31 O -0.47386 -0.01168 -0.67249 32 O 0.47392 -0.01170 -0.67248 33 O -0.00370 -0.05640 0.10259 34 O -0.00280 0.05932 0.51956 35 O 0.01188 -0.00770 -0.08391 36 O -0.01200 -0.00773 -0.08457 37 O 0.00363 0.00473 -0.01273 38 O -0.00291 0.00351 -0.02753 39 O -0.00071 -0.00874 0.01859 40 O 0.00099 -0.00954 0.02096 41 O 0.01224 0.01948 0.04399 42 O -0.00443 0.00893 0.06034 43 O 0.00468 0.00672 0.05962 44 O 0.00003 0.01378 1.41043 45 O 0.00003 -0.02457 1.40602 46 O 0.00008 0.01653 1.36078 47 Ru -0.00004 0.00585 1.67175 48 Ru -0.00026 0.01886 -2.41909 49 Ru -0.00017 -0.04001 0.01076 50 Ru 0.00088 0.02102 -0.25115 51 Ru 0.00083 -0.00609 -0.01904 52 Ru -0.00006 0.00161 -0.05397 53 Ru -0.00338 -0.06595 0.04100 54 Ru -0.00176 0.01326 0.00659 55 Ru -0.00005 -0.00718 1.66576 56 Ru -0.00021 -0.01602 -2.36487 57 Ru -0.00087 -0.03303 0.07820 58 Ru 0.00102 -0.00134 -0.32107 59 Ru 0.00085 0.00337 -0.02366 60 Ru -0.00040 0.03935 -0.00540 61 Ru -0.00005 -0.00135 1.62604 62 Ru -0.00015 -0.00578 -2.41116 63 Ru 0.00055 0.09505 0.12187 64 Ru 0.00084 -0.01717 -0.29571 65 Ru 0.00086 0.00056 -0.03810 66 Ru -0.00062 -0.03112 -0.02020 67 Ru 0.00237 0.09553 0.01706 68 O -0.00355 0.05328 0.03284 69 O -0.01756 -0.00537 0.03402 70 Ni -0.00080 0.00652 0.05196 71 Ni 0.00351 0.03428 0.04341 72 Ni 0.00337 -0.03954 -0.04950 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197240 0.008290 20.145279 ( 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 -0.001803 0.009258 23.377334 ( 0.0000, 0.0000, 0.0000) 9 O 3.195786 0.002951 22.715101 ( 0.0000, 0.0000, 0.0000) 10 O 1.234076 1.544641 21.423806 ( 0.0000, 0.0000, 0.0000) 11 O 5.159228 1.544625 21.423856 ( 0.0000, 0.0000, 0.0000) 12 O -0.009946 0.100436 25.858466 ( 0.0000, 0.0000, 0.0000) 13 O 4.399430 1.543325 24.710526 ( 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 3.197227 3.076194 20.150108 ( 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 -0.002294 3.113536 23.380052 ( 0.0000, 0.0000, 0.0000) 23 O 3.196457 3.099165 22.565533 ( 0.0000, 0.0000, 0.0000) 24 O 1.242904 4.653010 21.390895 ( 0.0000, 0.0000, 0.0000) 25 O 5.149927 4.652474 21.390336 ( 0.0000, 0.0000, 0.0000) 26 O -0.009839 3.019364 25.860981 ( 0.0000, 0.0000, 0.0000) 27 O 4.402876 4.681357 24.758454 ( 0.0000, 0.0000, 0.0000) 28 O 1.987170 4.679042 24.760271 ( 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 3.197407 6.228373 20.143410 ( 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 -0.002321 6.213280 23.321943 ( 0.0000, 0.0000, 0.0000) 38 O 3.195633 6.209127 22.618145 ( 0.0000, 0.0000, 0.0000) 39 O 1.247491 7.781724 21.415771 ( 0.0000, 0.0000, 0.0000) 40 O 5.145460 7.782158 21.415311 ( 0.0000, 0.0000, 0.0000) 41 O -0.002841 6.236051 25.750900 ( 0.0000, 0.0000, 0.0000) 42 O 4.404495 7.743894 24.678866 ( 0.0000, 0.0000, 0.0000) 43 O 1.984209 7.744525 24.679858 ( 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 -0.001091 -0.008919 21.460731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196735 1.518922 21.446258 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195014 0.001027 24.971799 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003588 1.563485 24.789727 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001229 3.109805 21.459388 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196524 4.642074 21.369667 ( 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 -0.001402 6.212965 21.454327 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196495 7.818092 21.426901 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194536 6.173725 24.464946 ( 0.0000, 0.0000, 0.0000) 68 O 3.196852 -0.051109 26.655521 ( 0.0000, 0.0000, 0.0000) 69 O 1.988006 1.542335 24.713977 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003404 7.743635 24.617540 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003194 4.720651 24.623635 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194592 3.129684 24.529368 ( 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 11:17:01 -3.03 +inf -513.066312 3 1 -0.6304 iter: 2 11:18:00 -2.65 -2.62 -520.833145 3 1 +0.0798 iter: 3 11:19:00 -2.75 -1.64 -512.981784 3 1 -0.3416 iter: 4 11:19:58 -3.32 -2.70 -512.986287 3 1 -0.6211 iter: 5 11:20:57 -3.81 -2.91 -512.980482 3 1 -0.6964 iter: 6 11:21:56 -4.16 -3.09 -512.978948 3 1 -0.6998 iter: 7 11:22:55 -4.46 -3.15 -512.971961 3 1 -0.6635 iter: 8 11:23:54 -4.88 -3.62 -512.972474 2 1 -0.6516 iter: 9 11:24:53 -5.06 -3.79 -512.973128 2 1 -0.6339 iter: 10 11:25:52 -5.24 -3.63 -512.973711 3 1 -0.6166 iter: 11 11:26:51 -5.47 -3.44 -512.975064 2 1 -0.5938 iter: 12 11:27:50 -5.43 -3.32 -512.971188 2 1 -0.5978 iter: 13 11:28:48 -5.88 -3.70 -512.971771 2 1 -0.5993 iter: 14 11:29:47 -6.23 -3.77 -512.972011 2 1 -0.5953 iter: 15 11:30:45 -6.12 -3.75 -512.972262 2 1 -0.5946 iter: 16 11:31:44 -5.72 -3.69 -512.972886 3 1 -0.6209 iter: 17 11:32:43 -5.49 -3.57 -512.974284 2 1 -0.6184 iter: 18 11:33:42 -5.57 -3.43 -512.972524 2 1 -0.6341 iter: 19 11:34:41 -5.74 -3.81 -512.972710 2 1 -0.6325 iter: 20 11:35:40 -6.21 -3.97 -512.972392 2 1 -0.6368 iter: 21 11:36:39 -6.30 -3.90 -512.972599 2 1 -0.6312 iter: 22 11:37:38 -5.95 -4.01 -512.972639 2 1 -0.6303 iter: 23 11:38:36 -6.52 -4.45 -512.972699 2 1 -0.6329 iter: 24 11:39:35 -6.82 -4.20 -512.972724 2 1 -0.6340 iter: 25 11:40:34 -7.27 -4.47 -512.972668 2 1 -0.6354 iter: 26 11:41:34 -7.68 -4.38 -512.972676 2 1 -0.6358 Converged after 26 iterations. Dipole moment: (-56.879220, -51.998831, -0.327951) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.641654) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003320) 1 O ( 0.000000, 0.000000, -0.005590) 2 O ( 0.000000, 0.000000, -0.002415) 3 O ( 0.000000, 0.000000, -0.002414) 4 O ( 0.000000, 0.000000, -0.011769) 5 O ( 0.000000, 0.000000, -0.008145) 6 O ( 0.000000, 0.000000, -0.001347) 7 O ( 0.000000, 0.000000, -0.001345) 8 O ( 0.000000, 0.000000, 0.028027) 9 O ( 0.000000, 0.000000, -0.003911) 10 O ( 0.000000, 0.000000, 0.002102) 11 O ( 0.000000, 0.000000, 0.002029) 12 O ( 0.000000, 0.000000, -0.205390) 13 O ( 0.000000, 0.000000, 0.010513) 14 O ( 0.000000, 0.000000, 0.002684) 15 O ( 0.000000, 0.000000, -0.006604) 16 O ( 0.000000, 0.000000, 0.008962) 17 O ( 0.000000, 0.000000, 0.008959) 18 O ( 0.000000, 0.000000, -0.007492) 19 O ( 0.000000, 0.000000, -0.008061) 20 O ( 0.000000, 0.000000, 0.000248) 21 O ( 0.000000, 0.000000, 0.000253) 22 O ( 0.000000, 0.000000, 0.027726) 23 O ( 0.000000, 0.000000, 0.056036) 24 O ( 0.000000, 0.000000, -0.001700) 25 O ( 0.000000, 0.000000, -0.001665) 26 O ( 0.000000, 0.000000, -0.156113) 27 O ( 0.000000, 0.000000, -0.036076) 28 O ( 0.000000, 0.000000, -0.035678) 29 O ( 0.000000, 0.000000, 0.008383) 30 O ( 0.000000, 0.000000, -0.009387) 31 O ( 0.000000, 0.000000, 0.009337) 32 O ( 0.000000, 0.000000, 0.009333) 33 O ( 0.000000, 0.000000, -0.005748) 34 O ( 0.000000, 0.000000, 0.001055) 35 O ( 0.000000, 0.000000, 0.000958) 36 O ( 0.000000, 0.000000, 0.000960) 37 O ( 0.000000, 0.000000, 0.033183) 38 O ( 0.000000, 0.000000, -0.009076) 39 O ( 0.000000, 0.000000, 0.000544) 40 O ( 0.000000, 0.000000, 0.000563) 41 O ( 0.000000, 0.000000, 0.168657) 42 O ( 0.000000, 0.000000, -0.020042) 43 O ( 0.000000, 0.000000, -0.019786) 44 O ( 0.000000, 0.000000, -0.008964) 45 O ( 0.000000, 0.000000, -0.004418) 46 O ( 0.000000, 0.000000, -0.133823) 47 Ru ( 0.000000, 0.000000, -0.047550) 48 Ru ( 0.000000, 0.000000, 0.570150) 49 Ru ( 0.000000, 0.000000, -0.014630) 50 Ru ( 0.000000, 0.000000, -0.028422) 51 Ru ( 0.000000, 0.000000, 0.101030) 52 Ru ( 0.000000, 0.000000, -0.188178) 53 Ru ( 0.000000, 0.000000, 0.011082) 54 Ru ( 0.000000, 0.000000, -0.882913) 55 Ru ( 0.000000, 0.000000, -0.056800) 56 Ru ( 0.000000, 0.000000, -0.568121) 57 Ru ( 0.000000, 0.000000, -0.011237) 58 Ru ( 0.000000, 0.000000, -0.037481) 59 Ru ( 0.000000, 0.000000, 0.111652) 60 Ru ( 0.000000, 0.000000, 0.055846) 61 Ru ( 0.000000, 0.000000, 0.364331) 62 Ru ( 0.000000, 0.000000, -0.598554) 63 Ru ( 0.000000, 0.000000, 0.033519) 64 Ru ( 0.000000, 0.000000, -0.024324) 65 Ru ( 0.000000, 0.000000, -0.086827) 66 Ru ( 0.000000, 0.000000, 0.048555) 67 Ru ( 0.000000, 0.000000, -0.660892) 68 O ( 0.000000, 0.000000, -0.037610) 69 O ( 0.000000, 0.000000, 0.010426) 70 Ni ( 0.000000, 0.000000, 0.551541) 71 Ni ( 0.000000, 0.000000, 0.386444) 72 Ni ( 0.000000, 0.000000, 0.936683) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.215270 Potential: -541.529899 External: +0.000000 XC: -384.571284 Entropy (-ST): -1.708698 Local: +23.767586 -------------------------- Free energy: -513.827025 Extrapolated: -512.972676 Dipole-layer corrected work functions: 5.666677, 6.661652 eV Spin contamination: 4.013650 electrons Fermi level: -6.16416 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25025 0.23428 -6.28063 0.25406 0 338 -6.15109 0.15578 -6.21698 0.20969 0 339 -6.11912 0.12975 -6.18131 0.18092 0 340 -6.08319 0.10264 -6.13684 0.14404 1 337 -6.22120 0.21294 -6.24005 0.22703 1 338 -6.16995 0.17148 -6.19531 0.19241 1 339 -6.13772 0.14476 -6.15173 0.15632 1 340 -6.09241 0.10931 -6.11927 0.12987 No gap Forces in eV/Ang: 0 O -0.00023 0.02693 -0.38049 1 O 0.00015 0.04216 0.45455 2 O -0.51687 -0.00261 -0.66832 3 O 0.51693 -0.00262 -0.66827 4 O -0.00115 -0.00010 0.07216 5 O -0.00170 0.02265 0.51806 6 O -0.00840 -0.00453 -0.08060 7 O 0.00814 -0.00448 -0.08175 8 O -0.00168 -0.02412 0.00145 9 O 0.00097 -0.00308 -0.00958 10 O -0.00407 0.00910 0.05199 11 O 0.00225 0.01000 0.04634 12 O -0.04047 0.00003 0.04323 13 O 0.00057 -0.00594 0.03639 14 O -0.00019 -0.02050 -0.37107 15 O 0.00025 -0.03298 0.41496 16 O -0.46489 0.01549 -0.66654 17 O 0.46494 0.01550 -0.66654 18 O -0.00040 0.05395 0.10089 19 O -0.00161 -0.10401 0.48032 20 O -0.04186 0.00315 -0.03453 21 O 0.04173 0.00321 -0.03529 22 O 0.00313 -0.01034 -0.01084 23 O -0.00296 -0.02026 0.14443 24 O 0.00864 0.00383 0.01094 25 O -0.00434 0.01343 0.00976 26 O -0.05081 -0.02867 0.03764 27 O 0.00834 0.00784 -0.00495 28 O -0.01237 0.00975 -0.00722 29 O -0.00005 -0.01065 -0.31800 30 O -0.00004 -0.01481 0.45120 31 O -0.47446 -0.01180 -0.67224 32 O 0.47452 -0.01183 -0.67222 33 O -0.00318 -0.05222 0.08200 34 O -0.00247 0.06407 0.51841 35 O 0.00978 -0.00850 -0.07921 36 O -0.00995 -0.00847 -0.08007 37 O 0.00323 0.00594 -0.01740 38 O -0.00244 0.00795 -0.01993 39 O 0.00198 -0.01067 0.01251 40 O -0.00025 -0.01234 0.01521 41 O 0.01230 0.02287 0.03778 42 O -0.02692 0.00680 0.06314 43 O 0.02784 0.00385 0.06081 44 O 0.00003 0.01398 1.40957 45 O 0.00003 -0.02448 1.40556 46 O 0.00008 0.01620 1.35981 47 Ru -0.00003 0.00669 1.67262 48 Ru -0.00024 0.01745 -2.41584 49 Ru -0.00030 -0.04255 0.03120 50 Ru 0.00075 0.02079 -0.24759 51 Ru -0.00006 -0.00855 -0.00006 52 Ru -0.00038 0.00304 -0.03874 53 Ru -0.00297 -0.09146 0.00426 54 Ru -0.00116 0.00579 0.01823 55 Ru -0.00004 -0.00822 1.66653 56 Ru -0.00021 -0.01764 -2.36120 57 Ru -0.00067 -0.02795 0.10766 58 Ru 0.00099 -0.00362 -0.31894 59 Ru 0.00150 -0.00243 -0.00882 60 Ru 0.00054 0.02365 -0.04872 61 Ru -0.00004 -0.00112 1.62522 62 Ru -0.00019 -0.00309 -2.40782 63 Ru 0.00049 0.09243 0.14689 64 Ru 0.00091 -0.01511 -0.29407 65 Ru 0.00196 0.00226 -0.00141 66 Ru -0.00062 -0.00340 -0.04037 67 Ru -0.00230 0.08558 0.09337 68 O -0.00351 0.06422 0.03742 69 O -0.01576 -0.01189 0.03170 70 Ni 0.00059 0.00053 0.04800 71 Ni 0.00252 0.02775 0.02615 72 Ni -0.00060 -0.00495 -0.03593 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197127 0.007069 20.149984 ( 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 -0.002228 0.005575 23.382754 ( 0.0000, 0.0000, 0.0000) 9 O 3.195728 0.001933 22.705292 ( 0.0000, 0.0000, 0.0000) 10 O 1.232432 1.545468 21.431153 ( 0.0000, 0.0000, 0.0000) 11 O 5.160753 1.545267 21.430733 ( 0.0000, 0.0000, 0.0000) 12 O -0.011386 0.106267 25.872221 ( 0.0000, 0.0000, 0.0000) 13 O 4.399777 1.538105 24.714338 ( 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 3.197470 3.080372 20.157266 ( 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 -0.002887 3.117504 23.386178 ( 0.0000, 0.0000, 0.0000) 23 O 3.196239 3.097660 22.571715 ( 0.0000, 0.0000, 0.0000) 24 O 1.243964 4.652154 21.383908 ( 0.0000, 0.0000, 0.0000) 25 O 5.149583 4.652566 21.382675 ( 0.0000, 0.0000, 0.0000) 26 O -0.012336 3.012626 25.874071 ( 0.0000, 0.0000, 0.0000) 27 O 4.407003 4.683725 24.754920 ( 0.0000, 0.0000, 0.0000) 28 O 1.982873 4.681367 24.757298 ( 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 3.197266 6.226149 20.148034 ( 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 -0.001547 6.213765 23.321910 ( 0.0000, 0.0000, 0.0000) 38 O 3.194987 6.208483 22.615136 ( 0.0000, 0.0000, 0.0000) 39 O 1.246638 7.781668 21.417417 ( 0.0000, 0.0000, 0.0000) 40 O 5.146382 7.781970 21.417300 ( 0.0000, 0.0000, 0.0000) 41 O -0.001437 6.240895 25.764120 ( 0.0000, 0.0000, 0.0000) 42 O 4.404328 7.748569 24.690984 ( 0.0000, 0.0000, 0.0000) 43 O 1.984298 7.748352 24.692194 ( 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 -0.001059 -0.009303 21.463111 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196751 1.519241 21.446775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194625 0.000386 24.989660 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003969 1.563504 24.795136 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001245 3.111294 21.460912 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196579 4.641481 21.373134 ( 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 -0.001314 6.212095 21.453058 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196443 7.816540 21.427860 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194844 6.175253 24.459387 ( 0.0000, 0.0000, 0.0000) 68 O 3.196093 -0.040680 26.674637 ( 0.0000, 0.0000, 0.0000) 69 O 1.986363 1.536107 24.716955 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003659 7.747721 24.627839 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002774 4.724768 24.634977 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194902 3.123383 24.528510 ( 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 11:43:47 -2.13 +inf -513.143485 3 1 -0.6709 iter: 2 11:44:47 -2.24 -2.50 -526.407368 3 1 +1.0005 iter: 3 11:45:46 -2.28 -1.58 -512.925364 3 1 -0.1388 iter: 4 11:46:45 -2.96 -2.57 -512.976709 3 1 -0.5025 iter: 5 11:47:45 -3.43 -2.88 -513.046801 3 1 -0.6241 iter: 6 11:48:44 -3.83 -2.65 -512.986196 2 1 -0.6514 iter: 7 11:49:43 -4.29 -3.02 -512.974724 2 1 -0.6048 iter: 8 11:50:43 -4.52 -3.27 -512.983794 3 1 -0.5427 iter: 9 11:51:42 -4.58 -3.06 -512.974822 3 1 -0.5269 iter: 10 11:52:41 -4.90 -3.34 -512.975480 2 1 -0.5076 iter: 11 11:53:41 -4.96 -3.34 -512.977742 2 1 -0.5167 iter: 12 11:54:40 -5.14 -3.21 -512.974490 3 1 -0.5084 iter: 13 11:55:40 -5.17 -3.46 -512.975832 3 1 -0.4734 iter: 14 11:56:39 -4.97 -3.40 -512.977197 3 1 -0.4458 iter: 15 11:57:38 -4.54 -3.29 -513.037307 3 1 -0.3414 iter: 16 11:58:37 -4.40 -2.70 -513.078689 2 1 -0.2168 iter: 17 11:59:36 -4.21 -2.59 -512.971502 3 1 -0.2372 iter: 18 12:00:36 -4.63 -3.22 -512.979042 2 1 -0.2293 iter: 19 12:01:35 -4.64 -3.20 -512.978119 2 1 -0.2213 iter: 20 12:02:34 -4.68 -3.26 -512.972759 3 1 -0.2412 iter: 21 12:03:34 -4.28 -3.23 -512.966018 3 1 -0.3629 iter: 22 12:04:33 -4.09 -3.24 -513.004952 3 1 -0.3167 iter: 23 12:05:32 -4.44 -2.85 -512.968986 3 1 -0.3928 iter: 24 12:06:32 -4.61 -3.40 -512.972478 3 1 -0.4345 iter: 25 12:07:31 -4.57 -3.47 -512.982094 3 1 -0.4438 iter: 26 12:08:31 -4.66 -3.07 -512.978862 3 1 -0.4263 iter: 27 12:09:30 -5.08 -3.22 -512.972047 3 1 -0.4613 iter: 28 12:10:30 -5.22 -3.92 -512.974563 2 1 -0.4935 iter: 29 12:11:29 -5.20 -3.54 -512.974800 2 1 -0.5186 iter: 30 12:12:28 -5.26 -3.74 -512.975419 2 1 -0.5382 iter: 31 12:13:27 -5.50 -3.70 -512.975448 2 1 -0.5488 iter: 32 12:14:27 -5.71 -3.77 -512.976062 2 1 -0.5556 iter: 33 12:15:26 -5.99 -3.76 -512.976061 2 1 -0.5587 iter: 34 12:16:25 -6.14 -3.80 -512.975904 2 1 -0.5600 iter: 35 12:17:25 -5.68 -3.80 -512.976221 2 1 -0.5692 iter: 36 12:18:24 -5.41 -3.62 -512.976863 2 1 -0.5820 iter: 37 12:19:23 -5.08 -3.49 -512.981890 3 1 -0.5761 iter: 38 12:20:22 -4.77 -3.27 -512.977333 2 1 -0.5905 iter: 39 12:21:22 -4.60 -3.39 -512.974194 3 1 -0.6053 iter: 40 12:22:21 -5.19 -3.57 -512.973783 2 1 -0.5756 iter: 41 12:23:20 -5.29 -4.06 -512.973836 2 1 -0.5592 iter: 42 12:24:19 -5.49 -4.17 -512.973891 2 1 -0.5479 iter: 43 12:25:19 -5.99 -4.41 -512.973823 2 1 -0.5425 iter: 44 12:26:18 -6.25 -4.27 -512.973918 2 1 -0.5365 iter: 45 12:27:17 -6.74 -4.49 -512.973815 2 1 -0.5326 iter: 46 12:28:16 -6.63 -4.49 -512.973880 2 1 -0.5289 iter: 47 12:29:16 -6.72 -4.52 -512.973998 2 1 -0.5247 iter: 48 12:30:15 -7.04 -4.58 -512.973964 2 1 -0.5219 iter: 49 12:31:15 -7.32 -4.68 -512.973935 2 1 -0.5202 iter: 50 12:32:14 -7.46 -4.81 -512.973978 2 1 -0.5176 Converged after 50 iterations. Dipole moment: (-56.706122, -52.589213, -0.330373) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.529891) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003284) 1 O ( 0.000000, 0.000000, -0.005533) 2 O ( 0.000000, 0.000000, -0.002470) 3 O ( 0.000000, 0.000000, -0.002471) 4 O ( 0.000000, 0.000000, -0.011627) 5 O ( 0.000000, 0.000000, -0.008299) 6 O ( 0.000000, 0.000000, -0.001326) 7 O ( 0.000000, 0.000000, -0.001330) 8 O ( 0.000000, 0.000000, 0.029288) 9 O ( 0.000000, 0.000000, -0.003955) 10 O ( 0.000000, 0.000000, 0.002125) 11 O ( 0.000000, 0.000000, 0.002044) 12 O ( 0.000000, 0.000000, -0.206137) 13 O ( 0.000000, 0.000000, 0.013016) 14 O ( 0.000000, 0.000000, 0.002580) 15 O ( 0.000000, 0.000000, -0.006564) 16 O ( 0.000000, 0.000000, 0.008946) 17 O ( 0.000000, 0.000000, 0.008946) 18 O ( 0.000000, 0.000000, -0.007551) 19 O ( 0.000000, 0.000000, -0.008131) 20 O ( 0.000000, 0.000000, 0.000323) 21 O ( 0.000000, 0.000000, 0.000326) 22 O ( 0.000000, 0.000000, 0.028874) 23 O ( 0.000000, 0.000000, 0.057078) 24 O ( 0.000000, 0.000000, -0.001751) 25 O ( 0.000000, 0.000000, -0.001711) 26 O ( 0.000000, 0.000000, -0.159256) 27 O ( 0.000000, 0.000000, -0.032758) 28 O ( 0.000000, 0.000000, -0.032535) 29 O ( 0.000000, 0.000000, 0.008405) 30 O ( 0.000000, 0.000000, -0.009231) 31 O ( 0.000000, 0.000000, 0.009320) 32 O ( 0.000000, 0.000000, 0.009318) 33 O ( 0.000000, 0.000000, -0.005858) 34 O ( 0.000000, 0.000000, 0.001357) 35 O ( 0.000000, 0.000000, 0.000969) 36 O ( 0.000000, 0.000000, 0.000968) 37 O ( 0.000000, 0.000000, 0.032791) 38 O ( 0.000000, 0.000000, -0.008757) 39 O ( 0.000000, 0.000000, 0.000606) 40 O ( 0.000000, 0.000000, 0.000636) 41 O ( 0.000000, 0.000000, 0.175272) 42 O ( 0.000000, 0.000000, -0.017942) 43 O ( 0.000000, 0.000000, -0.017600) 44 O ( 0.000000, 0.000000, -0.008942) 45 O ( 0.000000, 0.000000, -0.004355) 46 O ( 0.000000, 0.000000, -0.133478) 47 Ru ( 0.000000, 0.000000, -0.048714) 48 Ru ( 0.000000, 0.000000, 0.569994) 49 Ru ( 0.000000, 0.000000, -0.013841) 50 Ru ( 0.000000, 0.000000, -0.028918) 51 Ru ( 0.000000, 0.000000, 0.100701) 52 Ru ( 0.000000, 0.000000, -0.192232) 53 Ru ( 0.000000, 0.000000, 0.010003) 54 Ru ( 0.000000, 0.000000, -0.891458) 55 Ru ( 0.000000, 0.000000, -0.058016) 56 Ru ( 0.000000, 0.000000, -0.566594) 57 Ru ( 0.000000, 0.000000, -0.009599) 58 Ru ( 0.000000, 0.000000, -0.037947) 59 Ru ( 0.000000, 0.000000, 0.113590) 60 Ru ( 0.000000, 0.000000, 0.054720) 61 Ru ( 0.000000, 0.000000, 0.364972) 62 Ru ( 0.000000, 0.000000, -0.597015) 63 Ru ( 0.000000, 0.000000, 0.035081) 64 Ru ( 0.000000, 0.000000, -0.023811) 65 Ru ( 0.000000, 0.000000, -0.092233) 66 Ru ( 0.000000, 0.000000, 0.050040) 67 Ru ( 0.000000, 0.000000, -0.633805) 68 O ( 0.000000, 0.000000, -0.037596) 69 O ( 0.000000, 0.000000, 0.012767) 70 Ni ( 0.000000, 0.000000, 0.565894) 71 Ni ( 0.000000, 0.000000, 0.401194) 72 Ni ( 0.000000, 0.000000, 0.968392) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.174659 Potential: -540.711595 External: +0.000000 XC: -384.342956 Entropy (-ST): -1.711090 Local: +23.761459 -------------------------- Free energy: -513.829523 Extrapolated: -512.973978 Dipole-layer corrected work functions: 5.666595, 6.668917 eV Spin contamination: 4.102879 electrons Fermi level: -6.16776 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.26037 0.23876 -6.28029 0.25166 0 338 -6.15707 0.15777 -6.22152 0.21042 0 339 -6.12576 0.13217 -6.18306 0.17940 0 340 -6.09450 0.10821 -6.13877 0.14268 1 337 -6.22748 0.21501 -6.23709 0.22223 1 338 -6.17466 0.17242 -6.19474 0.18902 1 339 -6.14146 0.14488 -6.15121 0.15291 1 340 -6.09935 0.11178 -6.12170 0.12895 No gap Forces in eV/Ang: 0 O -0.00024 0.02839 -0.38205 1 O 0.00023 0.04239 0.45853 2 O -0.51590 -0.00232 -0.66824 3 O 0.51593 -0.00236 -0.66820 4 O 0.00181 0.02076 0.00626 5 O -0.00126 0.02936 0.54247 6 O -0.01472 -0.00198 -0.07273 7 O 0.01456 -0.00163 -0.07361 8 O 0.00348 -0.00749 -0.04284 9 O -0.00108 0.00355 0.11593 10 O -0.00033 0.00213 0.03254 11 O 0.00071 0.00332 0.02408 12 O -0.04597 -0.02430 0.01850 13 O -0.00744 -0.01161 0.01566 14 O -0.00020 -0.02146 -0.37294 15 O 0.00013 -0.03383 0.41976 16 O -0.46408 0.01547 -0.66709 17 O 0.46414 0.01550 -0.66709 18 O -0.00178 -0.04402 -0.04948 19 O -0.00119 -0.11686 0.48869 20 O -0.04326 0.00222 -0.03417 21 O 0.04319 0.00197 -0.03490 22 O 0.01718 -0.02591 -0.09579 23 O -0.00328 -0.01256 0.08178 24 O -0.00324 0.03819 0.09121 25 O -0.00763 0.04158 0.09721 26 O -0.04361 -0.00470 0.00775 27 O -0.08106 0.03340 0.01567 28 O 0.08344 0.03384 0.01171 29 O -0.00007 -0.01001 -0.31936 30 O 0.00004 -0.01299 0.45404 31 O -0.47320 -0.01204 -0.67216 32 O 0.47328 -0.01208 -0.67212 33 O -0.00088 -0.04238 -0.00836 34 O -0.00191 0.07426 0.50858 35 O 0.00516 -0.01009 -0.07436 36 O -0.00547 -0.00991 -0.07554 37 O 0.00161 0.02698 -0.01617 38 O -0.00024 0.01783 0.02761 39 O 0.01959 -0.01394 -0.01074 40 O -0.01582 -0.01565 -0.01025 41 O -0.00257 0.02969 -0.06028 42 O -0.06849 -0.03344 0.04923 43 O 0.07536 -0.02343 0.06112 44 O 0.00004 0.01405 1.40909 45 O 0.00003 -0.02349 1.40580 46 O 0.00010 0.01503 1.36014 47 Ru -0.00003 0.00685 1.67081 48 Ru -0.00017 0.01465 -2.41058 49 Ru -0.00062 -0.04946 0.05867 50 Ru 0.00032 0.02007 -0.24304 51 Ru -0.00170 -0.00682 0.04434 52 Ru -0.00142 0.02484 0.00742 53 Ru -0.00320 -0.10014 0.05576 54 Ru -0.00670 -0.00193 0.07497 55 Ru -0.00002 -0.00815 1.66485 56 Ru -0.00023 -0.01907 -2.35536 57 Ru -0.00017 -0.00947 0.15518 58 Ru 0.00096 -0.00698 -0.31350 59 Ru 0.00292 -0.01316 0.02997 60 Ru 0.00182 0.01444 -0.08950 61 Ru -0.00005 -0.00132 1.62221 62 Ru -0.00029 0.00060 -2.40317 63 Ru 0.00022 0.07962 0.18545 64 Ru 0.00131 -0.01267 -0.29285 65 Ru 0.00501 0.00039 0.05107 66 Ru -0.00056 0.00309 -0.06605 67 Ru -0.00981 0.05678 0.20808 68 O -0.00403 0.05842 -0.06923 69 O -0.00937 -0.00765 0.02382 70 Ni 0.00336 -0.03883 0.05512 71 Ni -0.00142 0.04039 -0.00475 72 Ni -0.00971 0.06494 -0.00844 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197153 0.007495 20.149723 ( 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 -0.002128 0.006024 23.381362 ( 0.0000, 0.0000, 0.0000) 9 O 3.195730 0.002145 22.708158 ( 0.0000, 0.0000, 0.0000) 10 O 1.232669 1.545412 21.430506 ( 0.0000, 0.0000, 0.0000) 11 O 5.160537 1.545253 21.430058 ( 0.0000, 0.0000, 0.0000) 12 O -0.011714 0.105016 25.870392 ( 0.0000, 0.0000, 0.0000) 13 O 4.399672 1.538921 24.714200 ( 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 3.197402 3.079716 20.156317 ( 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 -0.002599 3.116472 23.384168 ( 0.0000, 0.0000, 0.0000) 23 O 3.196206 3.097656 22.572047 ( 0.0000, 0.0000, 0.0000) 24 O 1.243780 4.652715 21.386118 ( 0.0000, 0.0000, 0.0000) 25 O 5.149564 4.653038 21.385052 ( 0.0000, 0.0000, 0.0000) 26 O -0.012515 3.013599 25.872102 ( 0.0000, 0.0000, 0.0000) 27 O 4.405514 4.683665 24.756035 ( 0.0000, 0.0000, 0.0000) 28 O 1.984319 4.681339 24.758254 ( 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 3.197254 6.225746 20.147705 ( 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 -0.001644 6.213972 23.321723 ( 0.0000, 0.0000, 0.0000) 38 O 3.195087 6.208819 22.615283 ( 0.0000, 0.0000, 0.0000) 39 O 1.246991 7.781471 21.417136 ( 0.0000, 0.0000, 0.0000) 40 O 5.146059 7.781774 21.416976 ( 0.0000, 0.0000, 0.0000) 41 O -0.001641 6.240492 25.761398 ( 0.0000, 0.0000, 0.0000) 42 O 4.403575 7.747391 24.689890 ( 0.0000, 0.0000, 0.0000) 43 O 1.985159 7.747411 24.691181 ( 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 -0.001079 -0.009366 21.463051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196732 1.519386 21.446467 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194645 -0.000855 24.987304 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003979 1.563572 24.795089 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001207 3.110914 21.460809 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196583 4.641875 21.371447 ( 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 -0.001272 6.212260 21.453580 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196442 7.816805 21.426870 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194707 6.175961 24.462322 ( 0.0000, 0.0000, 0.0000) 68 O 3.196164 -0.041708 26.670921 ( 0.0000, 0.0000, 0.0000) 69 O 1.986466 1.537117 24.716996 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003579 7.746665 24.626907 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002840 4.724670 24.633175 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194775 3.124949 24.527629 ( 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 12:34:29 -3.53 +inf -513.001641 3 1 -0.4374 iter: 2 12:35:28 -3.16 -2.93 -515.017684 3 1 -0.0872 iter: 3 12:36:28 -3.05 -1.94 -513.002304 3 1 -0.4396 iter: 4 12:37:27 -3.69 -2.73 -512.977651 3 1 -0.5213 iter: 5 12:38:26 -4.26 -3.29 -512.978492 3 1 -0.5429 iter: 6 12:39:26 -4.62 -3.37 -512.976916 3 1 -0.5333 iter: 7 12:40:25 -5.08 -3.69 -512.976284 3 1 -0.5260 iter: 8 12:41:25 -5.45 -3.88 -512.976187 2 1 -0.5218 iter: 9 12:42:25 -5.72 -4.02 -512.976380 2 1 -0.5214 iter: 10 12:43:25 -5.98 -3.88 -512.976663 2 1 -0.5086 iter: 11 12:44:25 -6.07 -3.83 -512.976258 2 1 -0.5022 iter: 12 12:45:24 -6.17 -3.85 -512.976259 2 1 -0.4951 iter: 13 12:46:23 -6.28 -3.81 -512.976085 2 1 -0.4891 iter: 14 12:47:22 -6.20 -3.92 -512.975944 2 1 -0.4848 iter: 15 12:48:22 -6.35 -4.07 -512.976193 2 1 -0.4771 iter: 16 12:49:21 -6.49 -3.85 -512.976335 2 1 -0.4695 iter: 17 12:50:21 -6.16 -3.83 -512.976979 2 1 -0.4599 iter: 18 12:51:20 -6.21 -3.61 -512.977295 2 1 -0.4471 iter: 19 12:52:20 -6.13 -3.54 -512.977317 2 1 -0.4360 iter: 20 12:53:20 -6.11 -3.50 -512.976391 2 1 -0.4263 iter: 21 12:54:19 -5.77 -3.65 -512.974993 2 1 -0.4330 iter: 22 12:55:19 -5.66 -3.76 -512.975209 2 1 -0.4419 iter: 23 12:56:18 -5.88 -3.88 -512.975372 2 1 -0.4492 iter: 24 12:57:18 -5.72 -3.94 -512.975517 2 1 -0.4674 iter: 25 12:58:17 -5.74 -4.12 -512.976172 2 1 -0.4875 iter: 26 12:59:17 -5.63 -3.91 -512.976330 2 1 -0.4994 iter: 27 13:00:16 -5.60 -4.27 -512.976299 2 1 -0.5019 iter: 28 13:01:16 -6.05 -4.33 -512.976183 2 1 -0.5072 iter: 29 13:02:15 -6.12 -4.23 -512.976272 2 1 -0.5054 iter: 30 13:03:14 -6.58 -4.71 -512.976225 2 1 -0.5026 iter: 31 13:04:14 -7.25 -4.57 -512.976217 2 1 -0.5015 iter: 32 13:05:13 -7.43 -4.60 -512.976226 2 1 -0.5016 Converged after 32 iterations. Dipole moment: (-56.682479, -52.462509, -0.328935) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.506081) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003363) 1 O ( 0.000000, 0.000000, -0.005503) 2 O ( 0.000000, 0.000000, -0.002507) 3 O ( 0.000000, 0.000000, -0.002508) 4 O ( 0.000000, 0.000000, -0.011668) 5 O ( 0.000000, 0.000000, -0.008428) 6 O ( 0.000000, 0.000000, -0.001317) 7 O ( 0.000000, 0.000000, -0.001321) 8 O ( 0.000000, 0.000000, 0.029485) 9 O ( 0.000000, 0.000000, -0.003907) 10 O ( 0.000000, 0.000000, 0.002093) 11 O ( 0.000000, 0.000000, 0.002006) 12 O ( 0.000000, 0.000000, -0.206510) 13 O ( 0.000000, 0.000000, 0.013128) 14 O ( 0.000000, 0.000000, 0.002651) 15 O ( 0.000000, 0.000000, -0.006547) 16 O ( 0.000000, 0.000000, 0.009010) 17 O ( 0.000000, 0.000000, 0.009010) 18 O ( 0.000000, 0.000000, -0.007586) 19 O ( 0.000000, 0.000000, -0.008262) 20 O ( 0.000000, 0.000000, 0.000340) 21 O ( 0.000000, 0.000000, 0.000343) 22 O ( 0.000000, 0.000000, 0.029031) 23 O ( 0.000000, 0.000000, 0.057545) 24 O ( 0.000000, 0.000000, -0.001784) 25 O ( 0.000000, 0.000000, -0.001741) 26 O ( 0.000000, 0.000000, -0.160024) 27 O ( 0.000000, 0.000000, -0.032508) 28 O ( 0.000000, 0.000000, -0.032287) 29 O ( 0.000000, 0.000000, 0.008528) 30 O ( 0.000000, 0.000000, -0.009252) 31 O ( 0.000000, 0.000000, 0.009388) 32 O ( 0.000000, 0.000000, 0.009386) 33 O ( 0.000000, 0.000000, -0.005897) 34 O ( 0.000000, 0.000000, 0.001361) 35 O ( 0.000000, 0.000000, 0.000991) 36 O ( 0.000000, 0.000000, 0.000991) 37 O ( 0.000000, 0.000000, 0.033411) 38 O ( 0.000000, 0.000000, -0.008778) 39 O ( 0.000000, 0.000000, 0.000598) 40 O ( 0.000000, 0.000000, 0.000630) 41 O ( 0.000000, 0.000000, 0.182913) 42 O ( 0.000000, 0.000000, -0.017544) 43 O ( 0.000000, 0.000000, -0.017215) 44 O ( 0.000000, 0.000000, -0.008969) 45 O ( 0.000000, 0.000000, -0.004326) 46 O ( 0.000000, 0.000000, -0.133987) 47 Ru ( 0.000000, 0.000000, -0.048904) 48 Ru ( 0.000000, 0.000000, 0.570762) 49 Ru ( 0.000000, 0.000000, -0.013636) 50 Ru ( 0.000000, 0.000000, -0.029062) 51 Ru ( 0.000000, 0.000000, 0.100330) 52 Ru ( 0.000000, 0.000000, -0.193985) 53 Ru ( 0.000000, 0.000000, 0.008237) 54 Ru ( 0.000000, 0.000000, -0.895369) 55 Ru ( 0.000000, 0.000000, -0.058317) 56 Ru ( 0.000000, 0.000000, -0.567716) 57 Ru ( 0.000000, 0.000000, -0.009096) 58 Ru ( 0.000000, 0.000000, -0.038294) 59 Ru ( 0.000000, 0.000000, 0.113648) 60 Ru ( 0.000000, 0.000000, 0.054494) 61 Ru ( 0.000000, 0.000000, 0.366925) 62 Ru ( 0.000000, 0.000000, -0.598426) 63 Ru ( 0.000000, 0.000000, 0.035793) 64 Ru ( 0.000000, 0.000000, -0.023743) 65 Ru ( 0.000000, 0.000000, -0.093844) 66 Ru ( 0.000000, 0.000000, 0.050138) 67 Ru ( 0.000000, 0.000000, -0.632562) 68 O ( 0.000000, 0.000000, -0.039113) 69 O ( 0.000000, 0.000000, 0.012869) 70 Ni ( 0.000000, 0.000000, 0.574193) 71 Ni ( 0.000000, 0.000000, 0.409051) 72 Ni ( 0.000000, 0.000000, 0.976292) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.549829 Potential: -540.998538 External: +0.000000 XC: -384.427076 Entropy (-ST): -1.711213 Local: +23.755164 -------------------------- Free energy: -513.831833 Extrapolated: -512.976226 Dipole-layer corrected work functions: 5.666185, 6.664147 eV Spin contamination: 4.140286 electrons Fermi level: -6.16517 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25759 0.23863 -6.27671 0.25105 0 338 -6.15494 0.15815 -6.21814 0.20981 0 339 -6.12428 0.13306 -6.18001 0.17902 0 340 -6.09233 0.10852 -6.13577 0.14235 1 337 -6.22490 0.21501 -6.23479 0.22245 1 338 -6.17224 0.17256 -6.19161 0.18858 1 339 -6.13897 0.14496 -6.14851 0.15282 1 340 -6.09746 0.11231 -6.11897 0.12884 No gap Forces in eV/Ang: 0 O -0.00024 0.02782 -0.38102 1 O 0.00021 0.04229 0.45626 2 O -0.51612 -0.00240 -0.66791 3 O 0.51615 -0.00244 -0.66786 4 O 0.00136 0.01692 0.00507 5 O -0.00130 0.02816 0.54050 6 O -0.01393 -0.00269 -0.07301 7 O 0.01375 -0.00243 -0.07391 8 O 0.00116 -0.01432 -0.01668 9 O -0.00196 -0.00000 0.07063 10 O 0.00120 -0.00024 0.02931 11 O -0.00211 0.00093 0.02131 12 O -0.05400 -0.01765 0.01758 13 O -0.00955 -0.01106 0.01656 14 O -0.00019 -0.02115 -0.37205 15 O 0.00017 -0.03372 0.41692 16 O -0.46420 0.01540 -0.66676 17 O 0.46426 0.01543 -0.66675 18 O -0.00127 -0.02821 -0.02961 19 O -0.00133 -0.11143 0.49114 20 O -0.04293 0.00200 -0.03302 21 O 0.04283 0.00181 -0.03386 22 O 0.01157 -0.02164 -0.05699 23 O -0.00318 -0.00384 0.05694 24 O 0.00044 0.01969 0.06262 25 O -0.00577 0.02270 0.06821 26 O -0.05251 -0.00662 0.01398 27 O -0.04369 0.03232 0.01637 28 O 0.04592 0.03257 0.01385 29 O -0.00007 -0.00999 -0.31860 30 O 0.00005 -0.01354 0.45181 31 O -0.47347 -0.01188 -0.67191 32 O 0.47355 -0.01192 -0.67187 33 O -0.00093 -0.03157 -0.01249 34 O -0.00193 0.07064 0.51316 35 O 0.00461 -0.00986 -0.07226 36 O -0.00489 -0.00968 -0.07341 37 O 0.00212 0.02450 -0.01831 38 O -0.00084 0.01589 0.05941 39 O 0.01251 -0.00895 -0.01062 40 O -0.00959 -0.01049 -0.01017 41 O 0.00046 0.01895 -0.03109 42 O -0.03987 -0.02067 0.05449 43 O 0.04545 -0.01381 0.06338 44 O 0.00005 0.01382 1.41028 45 O 0.00002 -0.02339 1.40698 46 O 0.00011 0.01541 1.36171 47 Ru -0.00003 0.00699 1.67212 48 Ru -0.00018 0.01481 -2.40941 49 Ru -0.00056 -0.04767 0.05387 50 Ru 0.00037 0.01954 -0.24391 51 Ru -0.00109 -0.00720 0.03152 52 Ru -0.00067 0.00830 0.03443 53 Ru -0.00222 -0.03495 -0.00078 54 Ru -0.00595 -0.01002 0.06783 55 Ru -0.00002 -0.00837 1.66618 56 Ru -0.00025 -0.01914 -2.35415 57 Ru -0.00025 -0.01267 0.14280 58 Ru 0.00095 -0.00671 -0.31188 59 Ru 0.00131 -0.00328 0.01589 60 Ru 0.00008 -0.00447 -0.02983 61 Ru -0.00005 -0.00128 1.62319 62 Ru -0.00028 0.00067 -2.40254 63 Ru 0.00018 0.08120 0.17685 64 Ru 0.00125 -0.01244 -0.29235 65 Ru 0.00279 0.00588 0.03911 66 Ru -0.00010 0.01429 -0.02291 67 Ru -0.00624 0.02323 0.11013 68 O -0.00461 0.05585 0.00528 69 O -0.00889 -0.01188 0.02593 70 Ni 0.00221 -0.01493 0.04345 71 Ni -0.00120 0.02773 0.00382 72 Ni -0.00728 0.03298 -0.00300 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197184 0.008030 20.150510 ( 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 -0.002105 0.005283 23.381018 ( 0.0000, 0.0000, 0.0000) 9 O 3.195659 0.002122 22.710316 ( 0.0000, 0.0000, 0.0000) 10 O 1.232524 1.545516 21.432244 ( 0.0000, 0.0000, 0.0000) 11 O 5.160656 1.545373 21.431483 ( 0.0000, 0.0000, 0.0000) 12 O -0.013512 0.104858 25.872506 ( 0.0000, 0.0000, 0.0000) 13 O 4.399400 1.538217 24.715337 ( 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 3.197364 3.079311 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 -0.002207 3.116040 23.382567 ( 0.0000, 0.0000, 0.0000) 23 O 3.196050 3.097269 22.574544 ( 0.0000, 0.0000, 0.0000) 24 O 1.243855 4.653484 21.387950 ( 0.0000, 0.0000, 0.0000) 25 O 5.149338 4.653984 21.387021 ( 0.0000, 0.0000, 0.0000) 26 O -0.014366 3.012770 25.873751 ( 0.0000, 0.0000, 0.0000) 27 O 4.404042 4.684860 24.756907 ( 0.0000, 0.0000, 0.0000) 28 O 1.985753 4.682549 24.759066 ( 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 3.197192 6.224247 20.147925 ( 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 -0.001500 6.214876 23.321199 ( 0.0000, 0.0000, 0.0000) 38 O 3.195010 6.209297 22.615674 ( 0.0000, 0.0000, 0.0000) 39 O 1.247403 7.781089 21.417003 ( 0.0000, 0.0000, 0.0000) 40 O 5.145753 7.781330 21.416887 ( 0.0000, 0.0000, 0.0000) 41 O -0.001519 6.241701 25.761224 ( 0.0000, 0.0000, 0.0000) 42 O 4.401894 7.746837 24.693100 ( 0.0000, 0.0000, 0.0000) 43 O 1.987062 7.747056 24.694755 ( 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 -0.001113 -0.009687 21.464310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196704 1.519600 21.447034 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194529 -0.002717 24.989679 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004226 1.563454 24.798066 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001152 3.110877 21.461438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196593 4.641974 21.369841 ( 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 -0.001155 6.212364 21.454601 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196428 7.817079 21.425671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194530 6.177422 24.465627 ( 0.0000, 0.0000, 0.0000) 68 O 3.195936 -0.039024 26.672530 ( 0.0000, 0.0000, 0.0000) 69 O 1.986025 1.536359 24.718330 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003513 7.746319 24.629582 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002834 4.726242 24.634453 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194576 3.125551 24.526105 ( 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 13:07:28 -3.27 +inf -513.073934 3 1 -0.5722 iter: 2 13:08:27 -2.54 -2.62 -523.123655 3 1 +0.8839 iter: 3 13:09:27 -2.55 -1.63 -512.946637 3 1 +0.0464 iter: 4 13:10:26 -3.21 -2.63 -512.943081 3 1 -0.2767 iter: 5 13:11:26 -3.57 -3.45 -512.970119 3 1 -0.4167 iter: 6 13:12:25 -3.92 -3.61 -512.977893 3 1 -0.4643 iter: 7 13:13:25 -4.38 -3.52 -512.977848 3 1 -0.4815 iter: 8 13:14:24 -4.96 -3.81 -512.980066 2 1 -0.4674 iter: 9 13:15:23 -5.45 -3.45 -512.977795 2 1 -0.4683 iter: 10 13:16:22 -5.94 -3.87 -512.978443 2 1 -0.4652 iter: 11 13:17:22 -6.07 -3.70 -512.978303 2 1 -0.4696 iter: 12 13:18:22 -6.29 -3.94 -512.978221 2 1 -0.4782 iter: 13 13:19:21 -6.47 -3.99 -512.978488 2 1 -0.4843 iter: 14 13:20:21 -6.37 -3.99 -512.978396 2 1 -0.4841 iter: 15 13:21:20 -6.66 -4.04 -512.978680 2 1 -0.4757 iter: 16 13:22:19 -6.38 -3.80 -512.978065 2 1 -0.4731 iter: 17 13:23:19 -6.26 -4.13 -512.978248 2 1 -0.4761 iter: 18 13:24:18 -6.46 -4.05 -512.978459 2 1 -0.4782 iter: 19 13:25:18 -6.37 -4.23 -512.978384 2 1 -0.4821 iter: 20 13:26:17 -6.41 -4.39 -512.978333 2 1 -0.4775 iter: 21 13:27:16 -6.65 -4.28 -512.978227 2 1 -0.4755 iter: 22 13:28:15 -6.99 -4.55 -512.978282 2 1 -0.4733 iter: 23 13:29:15 -7.17 -4.48 -512.978304 2 1 -0.4735 iter: 24 13:30:14 -7.68 -4.66 -512.978297 2 1 -0.4747 Converged after 24 iterations. Dipole moment: (-56.504069, -52.542206, -0.326677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.479114) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003357) 1 O ( 0.000000, 0.000000, -0.005485) 2 O ( 0.000000, 0.000000, -0.002503) 3 O ( 0.000000, 0.000000, -0.002505) 4 O ( 0.000000, 0.000000, -0.011589) 5 O ( 0.000000, 0.000000, -0.008395) 6 O ( 0.000000, 0.000000, -0.001311) 7 O ( 0.000000, 0.000000, -0.001315) 8 O ( 0.000000, 0.000000, 0.029405) 9 O ( 0.000000, 0.000000, -0.004084) 10 O ( 0.000000, 0.000000, 0.002054) 11 O ( 0.000000, 0.000000, 0.001950) 12 O ( 0.000000, 0.000000, -0.205071) 13 O ( 0.000000, 0.000000, 0.013013) 14 O ( 0.000000, 0.000000, 0.002638) 15 O ( 0.000000, 0.000000, -0.006541) 16 O ( 0.000000, 0.000000, 0.008959) 17 O ( 0.000000, 0.000000, 0.008958) 18 O ( 0.000000, 0.000000, -0.007525) 19 O ( 0.000000, 0.000000, -0.008228) 20 O ( 0.000000, 0.000000, 0.000347) 21 O ( 0.000000, 0.000000, 0.000351) 22 O ( 0.000000, 0.000000, 0.028911) 23 O ( 0.000000, 0.000000, 0.057769) 24 O ( 0.000000, 0.000000, -0.001808) 25 O ( 0.000000, 0.000000, -0.001754) 26 O ( 0.000000, 0.000000, -0.158675) 27 O ( 0.000000, 0.000000, -0.032034) 28 O ( 0.000000, 0.000000, -0.031848) 29 O ( 0.000000, 0.000000, 0.008508) 30 O ( 0.000000, 0.000000, -0.009301) 31 O ( 0.000000, 0.000000, 0.009340) 32 O ( 0.000000, 0.000000, 0.009337) 33 O ( 0.000000, 0.000000, -0.005911) 34 O ( 0.000000, 0.000000, 0.001415) 35 O ( 0.000000, 0.000000, 0.000997) 36 O ( 0.000000, 0.000000, 0.000997) 37 O ( 0.000000, 0.000000, 0.034122) 38 O ( 0.000000, 0.000000, -0.008908) 39 O ( 0.000000, 0.000000, 0.000613) 40 O ( 0.000000, 0.000000, 0.000650) 41 O ( 0.000000, 0.000000, 0.185165) 42 O ( 0.000000, 0.000000, -0.017264) 43 O ( 0.000000, 0.000000, -0.016944) 44 O ( 0.000000, 0.000000, -0.009064) 45 O ( 0.000000, 0.000000, -0.004425) 46 O ( 0.000000, 0.000000, -0.133466) 47 Ru ( 0.000000, 0.000000, -0.049235) 48 Ru ( 0.000000, 0.000000, 0.570164) 49 Ru ( 0.000000, 0.000000, -0.013496) 50 Ru ( 0.000000, 0.000000, -0.028995) 51 Ru ( 0.000000, 0.000000, 0.099725) 52 Ru ( 0.000000, 0.000000, -0.195236) 53 Ru ( 0.000000, 0.000000, 0.008607) 54 Ru ( 0.000000, 0.000000, -0.895141) 55 Ru ( 0.000000, 0.000000, -0.058764) 56 Ru ( 0.000000, 0.000000, -0.567191) 57 Ru ( 0.000000, 0.000000, -0.008865) 58 Ru ( 0.000000, 0.000000, -0.038323) 59 Ru ( 0.000000, 0.000000, 0.113528) 60 Ru ( 0.000000, 0.000000, 0.054452) 61 Ru ( 0.000000, 0.000000, 0.367152) 62 Ru ( 0.000000, 0.000000, -0.598074) 63 Ru ( 0.000000, 0.000000, 0.035875) 64 Ru ( 0.000000, 0.000000, -0.023504) 65 Ru ( 0.000000, 0.000000, -0.095621) 66 Ru ( 0.000000, 0.000000, 0.050064) 67 Ru ( 0.000000, 0.000000, -0.634040) 68 O ( 0.000000, 0.000000, -0.038686) 69 O ( 0.000000, 0.000000, 0.012716) 70 Ni ( 0.000000, 0.000000, 0.583059) 71 Ni ( 0.000000, 0.000000, 0.417500) 72 Ni ( 0.000000, 0.000000, 0.980847) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.715483 Potential: -541.152293 External: +0.000000 XC: -384.442964 Entropy (-ST): -1.712314 Local: +23.757633 -------------------------- Free energy: -513.834454 Extrapolated: -512.978297 Dipole-layer corrected work functions: 5.666094, 6.657203 eV Spin contamination: 4.168289 electrons Fermi level: -6.16165 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25522 0.23941 -6.27234 0.25052 0 338 -6.15228 0.15886 -6.21344 0.20889 0 339 -6.12227 0.13427 -6.17629 0.17885 0 340 -6.09084 0.11001 -6.13157 0.14179 1 337 -6.22121 0.21489 -6.23126 0.22244 1 338 -6.16899 0.17278 -6.18727 0.18790 1 339 -6.13504 0.14462 -6.14482 0.15268 1 340 -6.09492 0.11303 -6.11517 0.12862 No gap Forces in eV/Ang: 0 O -0.00024 0.02722 -0.38112 1 O 0.00018 0.04206 0.45554 2 O -0.51647 -0.00230 -0.66731 3 O 0.51648 -0.00234 -0.66726 4 O 0.00116 0.01523 -0.01254 5 O -0.00116 0.02951 0.54803 6 O -0.01395 -0.00317 -0.07162 7 O 0.01377 -0.00291 -0.07239 8 O 0.00043 -0.01951 0.01560 9 O -0.00087 -0.00632 0.04607 10 O -0.00037 -0.00081 0.01884 11 O -0.00006 0.00002 0.01438 12 O -0.03682 -0.01765 0.01487 13 O -0.00419 -0.01613 0.01747 14 O -0.00020 -0.02080 -0.37271 15 O 0.00021 -0.03374 0.41527 16 O -0.46438 0.01553 -0.66613 17 O 0.46446 0.01556 -0.66612 18 O -0.00092 -0.02595 -0.02258 19 O -0.00138 -0.10944 0.49822 20 O -0.04241 0.00133 -0.03347 21 O 0.04227 0.00109 -0.03442 22 O 0.00623 -0.01262 -0.00363 23 O -0.00110 0.00795 0.01134 24 O 0.00094 0.00307 0.04283 25 O -0.00329 0.00260 0.04623 26 O -0.03156 -0.00441 0.00425 27 O -0.01305 0.02987 0.01563 28 O 0.01168 0.02638 0.01556 29 O -0.00009 -0.00960 -0.31881 30 O 0.00009 -0.01400 0.44973 31 O -0.47375 -0.01206 -0.67123 32 O 0.47384 -0.01211 -0.67119 33 O -0.00043 -0.01492 -0.02315 34 O -0.00166 0.06947 0.51503 35 O 0.00315 -0.00974 -0.06866 36 O -0.00341 -0.00949 -0.06989 37 O 0.00286 0.02655 0.00072 38 O -0.00055 0.01898 0.08441 39 O 0.00684 -0.00364 -0.01359 40 O -0.00543 -0.00506 -0.01375 41 O 0.00046 0.01077 -0.00624 42 O -0.00787 -0.01211 0.06574 43 O 0.00972 -0.00186 0.07852 44 O 0.00006 0.01434 1.40934 45 O 0.00001 -0.02367 1.40628 46 O 0.00012 0.01554 1.36209 47 Ru -0.00002 0.00690 1.67367 48 Ru -0.00016 0.01463 -2.40830 49 Ru -0.00048 -0.04423 0.05953 50 Ru 0.00032 0.01844 -0.24035 51 Ru -0.00030 -0.00015 0.01768 52 Ru -0.00037 0.00618 0.05453 53 Ru -0.00046 0.02573 -0.05337 54 Ru -0.00578 -0.00819 0.02657 55 Ru -0.00002 -0.00827 1.66779 56 Ru -0.00029 -0.01848 -2.35238 57 Ru -0.00038 -0.01594 0.14159 58 Ru 0.00107 -0.00604 -0.31251 59 Ru -0.00097 0.00073 0.01754 60 Ru -0.00051 -0.01002 0.04771 61 Ru -0.00006 -0.00137 1.62507 62 Ru -0.00031 0.00047 -2.40128 63 Ru 0.00005 0.07908 0.17381 64 Ru 0.00130 -0.01247 -0.29088 65 Ru 0.00010 0.00881 0.02741 66 Ru 0.00106 0.00116 0.02273 67 Ru -0.00004 -0.01353 0.02025 68 O -0.00556 0.05538 0.04111 69 O -0.01869 -0.01767 0.03512 70 Ni 0.00064 0.00217 0.01103 71 Ni -0.00289 0.00951 -0.01286 72 Ni -0.00705 0.02130 0.01850 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197231 0.008695 20.152192 ( 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 -0.002108 0.003595 23.381248 ( 0.0000, 0.0000, 0.0000) 9 O 3.195571 0.001827 22.712858 ( 0.0000, 0.0000, 0.0000) 10 O 1.232223 1.545847 21.435477 ( 0.0000, 0.0000, 0.0000) 11 O 5.160933 1.545711 21.434214 ( 0.0000, 0.0000, 0.0000) 12 O -0.016337 0.104571 25.876256 ( 0.0000, 0.0000, 0.0000) 13 O 4.399219 1.536521 24.717579 ( 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 3.197317 3.079531 20.157037 ( 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 -0.001664 3.115200 23.381008 ( 0.0000, 0.0000, 0.0000) 23 O 3.195786 3.096820 22.579682 ( 0.0000, 0.0000, 0.0000) 24 O 1.244043 4.654368 21.390600 ( 0.0000, 0.0000, 0.0000) 25 O 5.148981 4.655155 21.389805 ( 0.0000, 0.0000, 0.0000) 26 O -0.017243 3.011276 25.876493 ( 0.0000, 0.0000, 0.0000) 27 O 4.402988 4.687159 24.756883 ( 0.0000, 0.0000, 0.0000) 28 O 1.986662 4.684816 24.759008 ( 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 3.197077 6.221466 20.148880 ( 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 -0.001193 6.216584 23.320517 ( 0.0000, 0.0000, 0.0000) 38 O 3.194838 6.210344 22.618588 ( 0.0000, 0.0000, 0.0000) 39 O 1.247943 7.780541 21.416716 ( 0.0000, 0.0000, 0.0000) 40 O 5.145369 7.780669 21.416684 ( 0.0000, 0.0000, 0.0000) 41 O -0.001215 6.243722 25.761915 ( 0.0000, 0.0000, 0.0000) 42 O 4.400240 7.746438 24.699275 ( 0.0000, 0.0000, 0.0000) 43 O 1.989003 7.747086 24.701687 ( 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 -0.001150 -0.010010 21.465998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196665 1.520631 21.449438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194328 -0.004000 24.992087 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004698 1.563088 24.802018 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001110 3.110978 21.462480 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196601 4.641982 21.371319 ( 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 -0.001007 6.212557 21.455880 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196433 7.816649 21.425512 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194382 6.179013 24.470725 ( 0.0000, 0.0000, 0.0000) 68 O 3.195483 -0.033657 26.675375 ( 0.0000, 0.0000, 0.0000) 69 O 1.984749 1.534476 24.721102 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003464 7.746408 24.633419 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002851 4.728567 24.636190 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194219 3.125938 24.525837 ( 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 13:32:29 -2.98 +inf -513.008261 3 1 -0.5015 iter: 2 13:33:28 -3.00 -2.89 -515.723890 3 1 +0.6335 iter: 3 13:34:28 -2.88 -1.90 -512.935168 3 1 +0.1307 iter: 4 13:35:27 -3.62 -2.85 -512.984871 2 1 -0.0228 iter: 5 13:36:26 -3.97 -2.89 -512.990490 2 1 -0.0894 iter: 6 13:37:24 -4.33 -2.93 -512.994478 3 1 -0.0913 iter: 7 13:38:24 -3.89 -2.99 -513.180750 3 1 +0.1100 iter: 8 13:39:23 -3.16 -2.47 -514.507857 3 1 -0.0476 iter: 9 13:40:23 -2.91 -1.99 -512.995569 3 1 -0.4034 iter: 10 13:41:22 -3.53 -3.09 -512.987721 3 1 -0.5251 iter: 11 13:42:22 -4.05 -3.40 -512.987382 3 1 -0.5485 iter: 12 13:43:21 -4.27 -3.30 -512.993466 3 1 -0.5556 iter: 13 13:44:21 -4.40 -3.03 -512.978862 3 1 -0.4715 iter: 14 13:45:20 -4.70 -3.49 -512.979957 3 1 -0.4500 iter: 15 13:46:20 -4.65 -3.66 -512.980530 3 1 -0.4581 iter: 16 13:47:19 -5.41 -3.61 -512.980193 2 1 -0.4593 iter: 17 13:48:18 -5.94 -3.83 -512.980236 2 1 -0.4597 iter: 18 13:49:17 -6.45 -3.87 -512.980118 2 1 -0.4605 iter: 19 13:50:17 -5.94 -3.93 -512.979796 2 1 -0.4471 iter: 20 13:51:16 -5.92 -4.08 -512.979749 2 1 -0.4378 iter: 21 13:52:15 -6.14 -4.05 -512.980115 2 1 -0.4347 iter: 22 13:53:15 -6.33 -3.80 -512.979771 2 1 -0.4387 iter: 23 13:54:14 -6.94 -4.19 -512.979910 2 1 -0.4417 iter: 24 13:55:14 -6.49 -4.21 -512.979805 2 1 -0.4376 iter: 25 13:56:13 -6.42 -4.21 -512.979792 2 1 -0.4334 iter: 26 13:57:13 -6.70 -4.08 -512.979708 2 1 -0.4298 iter: 27 13:58:12 -6.95 -4.21 -512.979720 2 1 -0.4284 iter: 28 13:59:11 -6.41 -4.37 -512.980008 2 1 -0.4403 iter: 29 14:00:11 -6.33 -3.94 -512.980201 2 1 -0.4406 iter: 30 14:01:11 -6.92 -4.53 -512.980074 2 1 -0.4418 iter: 31 14:02:11 -7.08 -4.63 -512.980133 2 1 -0.4427 iter: 32 14:03:10 -7.10 -4.42 -512.980078 2 1 -0.4412 iter: 33 14:04:09 -7.24 -4.68 -512.980049 2 1 -0.4390 iter: 34 14:05:09 -7.85 -4.76 -512.980059 2 1 -0.4375 Converged after 34 iterations. Dipole moment: (-56.219302, -52.802843, -0.325670) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.446168) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003417) 1 O ( 0.000000, 0.000000, -0.005503) 2 O ( 0.000000, 0.000000, -0.002618) 3 O ( 0.000000, 0.000000, -0.002620) 4 O ( 0.000000, 0.000000, -0.011466) 5 O ( 0.000000, 0.000000, -0.008483) 6 O ( 0.000000, 0.000000, -0.001326) 7 O ( 0.000000, 0.000000, -0.001331) 8 O ( 0.000000, 0.000000, 0.029917) 9 O ( 0.000000, 0.000000, -0.004078) 10 O ( 0.000000, 0.000000, 0.002025) 11 O ( 0.000000, 0.000000, 0.001887) 12 O ( 0.000000, 0.000000, -0.204930) 13 O ( 0.000000, 0.000000, 0.013147) 14 O ( 0.000000, 0.000000, 0.002672) 15 O ( 0.000000, 0.000000, -0.006553) 16 O ( 0.000000, 0.000000, 0.009090) 17 O ( 0.000000, 0.000000, 0.009088) 18 O ( 0.000000, 0.000000, -0.007517) 19 O ( 0.000000, 0.000000, -0.008322) 20 O ( 0.000000, 0.000000, 0.000372) 21 O ( 0.000000, 0.000000, 0.000376) 22 O ( 0.000000, 0.000000, 0.029347) 23 O ( 0.000000, 0.000000, 0.058345) 24 O ( 0.000000, 0.000000, -0.001858) 25 O ( 0.000000, 0.000000, -0.001789) 26 O ( 0.000000, 0.000000, -0.159094) 27 O ( 0.000000, 0.000000, -0.031817) 28 O ( 0.000000, 0.000000, -0.031680) 29 O ( 0.000000, 0.000000, 0.008651) 30 O ( 0.000000, 0.000000, -0.009356) 31 O ( 0.000000, 0.000000, 0.009483) 32 O ( 0.000000, 0.000000, 0.009480) 33 O ( 0.000000, 0.000000, -0.005978) 34 O ( 0.000000, 0.000000, 0.001478) 35 O ( 0.000000, 0.000000, 0.001012) 36 O ( 0.000000, 0.000000, 0.001013) 37 O ( 0.000000, 0.000000, 0.035397) 38 O ( 0.000000, 0.000000, -0.008997) 39 O ( 0.000000, 0.000000, 0.000632) 40 O ( 0.000000, 0.000000, 0.000680) 41 O ( 0.000000, 0.000000, 0.191172) 42 O ( 0.000000, 0.000000, -0.016949) 43 O ( 0.000000, 0.000000, -0.016593) 44 O ( 0.000000, 0.000000, -0.009114) 45 O ( 0.000000, 0.000000, -0.004509) 46 O ( 0.000000, 0.000000, -0.134731) 47 Ru ( 0.000000, 0.000000, -0.050499) 48 Ru ( 0.000000, 0.000000, 0.575541) 49 Ru ( 0.000000, 0.000000, -0.013851) 50 Ru ( 0.000000, 0.000000, -0.028977) 51 Ru ( 0.000000, 0.000000, 0.099250) 52 Ru ( 0.000000, 0.000000, -0.195255) 53 Ru ( 0.000000, 0.000000, 0.008357) 54 Ru ( 0.000000, 0.000000, -0.899824) 55 Ru ( 0.000000, 0.000000, -0.060363) 56 Ru ( 0.000000, 0.000000, -0.572455) 57 Ru ( 0.000000, 0.000000, -0.008850) 58 Ru ( 0.000000, 0.000000, -0.038670) 59 Ru ( 0.000000, 0.000000, 0.113663) 60 Ru ( 0.000000, 0.000000, 0.055141) 61 Ru ( 0.000000, 0.000000, 0.372284) 62 Ru ( 0.000000, 0.000000, -0.603494) 63 Ru ( 0.000000, 0.000000, 0.036734) 64 Ru ( 0.000000, 0.000000, -0.023255) 65 Ru ( 0.000000, 0.000000, -0.097632) 66 Ru ( 0.000000, 0.000000, 0.050986) 67 Ru ( 0.000000, 0.000000, -0.638808) 68 O ( 0.000000, 0.000000, -0.039379) 69 O ( 0.000000, 0.000000, 0.012754) 70 Ni ( 0.000000, 0.000000, 0.596624) 71 Ni ( 0.000000, 0.000000, 0.431468) 72 Ni ( 0.000000, 0.000000, 0.988399) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.766348 Potential: -541.198817 External: +0.000000 XC: -384.447010 Entropy (-ST): -1.713105 Local: +23.755973 -------------------------- Free energy: -513.836612 Extrapolated: -512.980059 Dipole-layer corrected work functions: 5.666040, 6.654093 eV Spin contamination: 4.229248 electrons Fermi level: -6.16007 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25472 0.24014 -6.26927 0.24959 0 338 -6.15167 0.15968 -6.21056 0.20787 0 339 -6.12249 0.13571 -6.17451 0.17868 0 340 -6.09362 0.11325 -6.12919 0.14114 1 337 -6.21952 0.21480 -6.22900 0.22194 1 338 -6.16764 0.17298 -6.18443 0.18687 1 339 -6.13307 0.14431 -6.14253 0.15209 1 340 -6.09459 0.11397 -6.11296 0.12812 No gap Forces in eV/Ang: 0 O -0.00028 0.02664 -0.38112 1 O 0.00014 0.04181 0.45656 2 O -0.51727 -0.00217 -0.66803 3 O 0.51727 -0.00221 -0.66798 4 O 0.00094 0.01169 -0.02789 5 O -0.00104 0.03224 0.55995 6 O -0.01429 -0.00343 -0.07170 7 O 0.01416 -0.00317 -0.07239 8 O 0.00031 -0.01021 0.04760 9 O 0.00129 -0.01115 0.01506 10 O -0.00039 -0.00573 -0.00303 11 O 0.00288 -0.00439 0.00276 12 O 0.00262 -0.01090 -0.00168 13 O -0.00139 -0.00839 0.01024 14 O -0.00022 -0.02037 -0.37394 15 O 0.00026 -0.03411 0.41712 16 O -0.46450 0.01561 -0.66685 17 O 0.46461 0.01565 -0.66684 18 O -0.00036 -0.02442 -0.01031 19 O -0.00147 -0.10647 0.50937 20 O -0.04138 0.00048 -0.03544 21 O 0.04122 0.00019 -0.03660 22 O -0.00010 -0.00305 0.06014 23 O 0.00437 0.02875 -0.05932 24 O -0.00253 -0.01799 0.02341 25 O 0.00346 -0.02377 0.02357 26 O 0.00453 0.00460 -0.01243 27 O 0.02603 0.02007 0.02842 28 O -0.03032 0.01477 0.03097 29 O -0.00012 -0.00897 -0.31887 30 O 0.00017 -0.01372 0.45203 31 O -0.47407 -0.01221 -0.67185 32 O 0.47418 -0.01227 -0.67182 33 O 0.00126 0.01530 -0.02278 34 O -0.00138 0.06715 0.52111 35 O 0.00139 -0.00988 -0.06582 36 O -0.00163 -0.00952 -0.06717 37 O 0.00332 0.02100 0.02881 38 O 0.00191 0.01933 0.09611 39 O 0.00025 0.00454 -0.01226 40 O -0.00137 0.00317 -0.01366 41 O -0.00221 -0.00826 0.01910 42 O 0.03188 -0.00744 0.06073 43 O -0.05019 -0.00379 0.06194 44 O 0.00009 0.01415 1.40865 45 O -0.00000 -0.02296 1.40642 46 O 0.00014 0.01562 1.36058 47 Ru -0.00002 0.00731 1.67269 48 Ru -0.00013 0.01382 -2.40647 49 Ru -0.00033 -0.04015 0.07623 50 Ru 0.00017 0.01646 -0.23824 51 Ru 0.00070 0.00418 0.01052 52 Ru -0.00038 -0.02154 0.06347 53 Ru 0.00067 0.06157 -0.02046 54 Ru -0.00981 -0.01866 0.01741 55 Ru -0.00001 -0.00868 1.66691 56 Ru -0.00034 -0.01893 -2.35125 57 Ru -0.00051 -0.01529 0.15313 58 Ru 0.00125 -0.00573 -0.31188 59 Ru -0.00177 0.00151 0.02406 60 Ru -0.00228 -0.00354 0.07102 61 Ru -0.00009 -0.00142 1.62282 62 Ru -0.00036 0.00186 -2.39982 63 Ru -0.00024 0.07030 0.18341 64 Ru 0.00141 -0.01155 -0.28974 65 Ru -0.00269 0.01117 0.01599 66 Ru 0.00129 0.00322 0.05563 67 Ru 0.00426 -0.02800 -0.04330 68 O -0.00219 0.03100 0.02843 69 O -0.01707 -0.00546 0.03577 70 Ni -0.00105 0.01346 -0.01280 71 Ni -0.00473 0.00059 -0.02508 72 Ni -0.00674 0.00662 0.04494 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197271 0.009123 20.152702 ( 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 -0.002122 0.002369 23.382533 ( 0.0000, 0.0000, 0.0000) 9 O 3.195543 0.001432 22.713780 ( 0.0000, 0.0000, 0.0000) 10 O 1.231939 1.545950 21.437568 ( 0.0000, 0.0000, 0.0000) 11 O 5.161250 1.545825 21.436126 ( 0.0000, 0.0000, 0.0000) 12 O -0.017705 0.104780 25.879224 ( 0.0000, 0.0000, 0.0000) 13 O 4.399096 1.535037 24.718962 ( 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 3.197312 3.079195 20.157295 ( 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 -0.001419 3.115152 23.381583 ( 0.0000, 0.0000, 0.0000) 23 O 3.195737 3.097004 22.581564 ( 0.0000, 0.0000, 0.0000) 24 O 1.244147 4.654519 21.391791 ( 0.0000, 0.0000, 0.0000) 25 O 5.148821 4.655413 21.391014 ( 0.0000, 0.0000, 0.0000) 26 O -0.018684 3.010078 25.878758 ( 0.0000, 0.0000, 0.0000) 27 O 4.403049 4.688846 24.756772 ( 0.0000, 0.0000, 0.0000) 28 O 1.986524 4.686386 24.758994 ( 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 3.197048 6.220318 20.149068 ( 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 -0.000924 6.217846 23.320670 ( 0.0000, 0.0000, 0.0000) 38 O 3.194734 6.211087 22.621361 ( 0.0000, 0.0000, 0.0000) 39 O 1.248169 7.780355 21.416459 ( 0.0000, 0.0000, 0.0000) 40 O 5.145211 7.780393 21.416468 ( 0.0000, 0.0000, 0.0000) 41 O -0.001036 6.245019 25.763544 ( 0.0000, 0.0000, 0.0000) 42 O 4.399771 7.746463 24.704184 ( 0.0000, 0.0000, 0.0000) 43 O 1.989258 7.747313 24.707001 ( 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 -0.001158 -0.010113 21.467423 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196636 1.520841 21.451724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194203 -0.003905 24.995151 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005150 1.562555 24.804943 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001110 3.111136 21.463724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196580 4.641917 21.373099 ( 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 -0.000960 6.212728 21.456878 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196450 7.816361 21.426237 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194370 6.179548 24.472975 ( 0.0000, 0.0000, 0.0000) 68 O 3.195169 -0.029560 26.678566 ( 0.0000, 0.0000, 0.0000) 69 O 1.983774 1.532909 24.723114 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003474 7.746886 24.636099 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002912 4.730132 24.637658 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193929 3.125882 24.526967 ( 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 14:07:23 -3.21 +inf -513.279332 3 1 -0.5112 iter: 2 14:08:24 -2.05 -2.37 -543.302278 4 1 +2.3962 iter: 3 14:09:24 -2.11 -1.40 -512.915393 4 1 +0.1475 iter: 4 14:10:23 -2.75 -2.53 -512.981565 3 1 -0.2717 iter: 5 14:11:23 -3.20 -2.76 -513.000528 3 1 -0.4482 iter: 6 14:12:23 -3.71 -2.92 -512.983792 3 1 -0.4474 iter: 7 14:13:22 -4.18 -3.25 -512.988855 3 1 -0.3938 iter: 8 14:14:22 -4.42 -3.12 -512.983964 2 1 -0.3784 iter: 9 14:15:22 -4.58 -3.37 -512.982610 3 1 -0.3788 iter: 10 14:16:22 -4.94 -3.50 -512.994576 2 1 -0.3283 iter: 11 14:17:22 -4.97 -3.04 -512.991996 3 1 -0.3088 iter: 12 14:18:22 -5.19 -3.05 -512.981534 2 1 -0.3070 iter: 13 14:19:22 -5.20 -3.41 -512.979122 3 1 -0.3384 iter: 14 14:20:22 -5.35 -3.56 -512.981137 2 1 -0.3426 iter: 15 14:21:22 -5.91 -3.54 -512.980333 2 1 -0.3493 iter: 16 14:22:22 -5.67 -3.63 -512.979327 2 1 -0.3705 iter: 17 14:23:22 -5.62 -4.16 -512.980168 2 1 -0.3942 iter: 18 14:24:22 -5.61 -3.98 -512.980726 2 1 -0.4084 iter: 19 14:25:22 -5.67 -4.05 -512.980933 2 1 -0.4181 iter: 20 14:26:22 -5.96 -4.07 -512.981098 2 1 -0.4243 iter: 21 14:27:21 -6.27 -4.02 -512.981225 2 1 -0.4338 iter: 22 14:28:20 -6.24 -3.96 -512.981402 2 1 -0.4402 iter: 23 14:29:18 -6.24 -3.94 -512.981290 2 1 -0.4426 iter: 24 14:30:17 -6.41 -3.94 -512.981223 2 1 -0.4418 iter: 25 14:31:15 -5.65 -3.96 -512.986923 3 1 -0.4752 iter: 26 14:32:14 -5.26 -3.25 -512.984203 3 1 -0.4814 iter: 27 14:33:13 -4.84 -3.43 -512.986339 2 1 -0.4805 iter: 28 14:34:13 -5.33 -3.24 -512.981608 3 1 -0.4467 iter: 29 14:35:13 -5.37 -3.98 -512.981152 3 1 -0.4260 iter: 30 14:36:12 -5.59 -4.02 -512.980927 2 1 -0.4136 iter: 31 14:37:12 -5.61 -4.18 -512.980757 2 1 -0.4081 iter: 32 14:38:11 -6.11 -4.17 -512.980875 2 1 -0.4053 iter: 33 14:39:11 -5.97 -4.12 -512.980718 3 1 -0.4062 iter: 34 14:40:10 -6.67 -4.53 -512.980763 2 1 -0.4047 iter: 35 14:41:10 -6.95 -4.45 -512.980601 2 1 -0.4062 iter: 36 14:42:09 -7.06 -4.50 -512.980663 2 1 -0.4023 iter: 37 14:43:08 -7.26 -4.39 -512.980589 2 1 -0.4006 iter: 38 14:44:07 -7.32 -4.71 -512.980572 2 1 -0.3994 iter: 39 14:45:06 -7.21 -4.55 -512.980586 2 1 -0.4003 iter: 40 14:46:06 -7.45 -4.87 -512.980624 2 1 -0.4018 Converged after 40 iterations. Dipole moment: (-56.070406, -53.075841, -0.323979) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.402128) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003409) 1 O ( 0.000000, 0.000000, -0.005465) 2 O ( 0.000000, 0.000000, -0.002646) 3 O ( 0.000000, 0.000000, -0.002648) 4 O ( 0.000000, 0.000000, -0.011470) 5 O ( 0.000000, 0.000000, -0.008450) 6 O ( 0.000000, 0.000000, -0.001323) 7 O ( 0.000000, 0.000000, -0.001327) 8 O ( 0.000000, 0.000000, 0.029914) 9 O ( 0.000000, 0.000000, -0.004232) 10 O ( 0.000000, 0.000000, 0.001990) 11 O ( 0.000000, 0.000000, 0.001842) 12 O ( 0.000000, 0.000000, -0.203655) 13 O ( 0.000000, 0.000000, 0.013497) 14 O ( 0.000000, 0.000000, 0.002645) 15 O ( 0.000000, 0.000000, -0.006526) 16 O ( 0.000000, 0.000000, 0.009017) 17 O ( 0.000000, 0.000000, 0.009015) 18 O ( 0.000000, 0.000000, -0.007469) 19 O ( 0.000000, 0.000000, -0.008295) 20 O ( 0.000000, 0.000000, 0.000374) 21 O ( 0.000000, 0.000000, 0.000379) 22 O ( 0.000000, 0.000000, 0.029367) 23 O ( 0.000000, 0.000000, 0.058251) 24 O ( 0.000000, 0.000000, -0.001851) 25 O ( 0.000000, 0.000000, -0.001783) 26 O ( 0.000000, 0.000000, -0.158285) 27 O ( 0.000000, 0.000000, -0.030879) 28 O ( 0.000000, 0.000000, -0.030721) 29 O ( 0.000000, 0.000000, 0.008628) 30 O ( 0.000000, 0.000000, -0.009273) 31 O ( 0.000000, 0.000000, 0.009414) 32 O ( 0.000000, 0.000000, 0.009411) 33 O ( 0.000000, 0.000000, -0.005984) 34 O ( 0.000000, 0.000000, 0.001557) 35 O ( 0.000000, 0.000000, 0.001012) 36 O ( 0.000000, 0.000000, 0.001013) 37 O ( 0.000000, 0.000000, 0.036162) 38 O ( 0.000000, 0.000000, -0.009044) 39 O ( 0.000000, 0.000000, 0.000664) 40 O ( 0.000000, 0.000000, 0.000710) 41 O ( 0.000000, 0.000000, 0.197207) 42 O ( 0.000000, 0.000000, -0.016439) 43 O ( 0.000000, 0.000000, -0.016031) 44 O ( 0.000000, 0.000000, -0.009050) 45 O ( 0.000000, 0.000000, -0.004470) 46 O ( 0.000000, 0.000000, -0.133945) 47 Ru ( 0.000000, 0.000000, -0.050822) 48 Ru ( 0.000000, 0.000000, 0.572714) 49 Ru ( 0.000000, 0.000000, -0.013999) 50 Ru ( 0.000000, 0.000000, -0.028507) 51 Ru ( 0.000000, 0.000000, 0.097937) 52 Ru ( 0.000000, 0.000000, -0.197128) 53 Ru ( 0.000000, 0.000000, 0.007741) 54 Ru ( 0.000000, 0.000000, -0.898078) 55 Ru ( 0.000000, 0.000000, -0.060883) 56 Ru ( 0.000000, 0.000000, -0.569281) 57 Ru ( 0.000000, 0.000000, -0.008748) 58 Ru ( 0.000000, 0.000000, -0.038584) 59 Ru ( 0.000000, 0.000000, 0.112873) 60 Ru ( 0.000000, 0.000000, 0.055520) 61 Ru ( 0.000000, 0.000000, 0.371034) 62 Ru ( 0.000000, 0.000000, -0.600375) 63 Ru ( 0.000000, 0.000000, 0.036743) 64 Ru ( 0.000000, 0.000000, -0.022845) 65 Ru ( 0.000000, 0.000000, -0.099987) 66 Ru ( 0.000000, 0.000000, 0.051858) 67 Ru ( 0.000000, 0.000000, -0.636240) 68 O ( 0.000000, 0.000000, -0.039715) 69 O ( 0.000000, 0.000000, 0.013062) 70 Ni ( 0.000000, 0.000000, 0.607327) 71 Ni ( 0.000000, 0.000000, 0.444618) 72 Ni ( 0.000000, 0.000000, 0.996697) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.695852 Potential: -541.155732 External: +0.000000 XC: -384.417080 Entropy (-ST): -1.714260 Local: +23.753466 -------------------------- Free energy: -513.837754 Extrapolated: -512.980624 Dipole-layer corrected work functions: 5.666844, 6.649767 eV Spin contamination: 4.263055 electrons Fermi level: -6.15831 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25359 0.24056 -6.26680 0.24914 0 338 -6.15124 0.16078 -6.20846 0.20761 0 339 -6.12179 0.13657 -6.17217 0.17820 0 340 -6.09673 0.11692 -6.12686 0.14068 1 337 -6.21794 0.21494 -6.22626 0.22122 1 338 -6.16607 0.17313 -6.18176 0.18612 1 339 -6.13126 0.14427 -6.13996 0.15142 1 340 -6.09403 0.11488 -6.11073 0.12775 No gap Forces in eV/Ang: 0 O -0.00030 0.02661 -0.38201 1 O 0.00010 0.04166 0.45785 2 O -0.51658 -0.00214 -0.66751 3 O 0.51658 -0.00219 -0.66746 4 O 0.00044 0.00720 -0.02205 5 O -0.00099 0.03452 0.57056 6 O -0.01447 -0.00353 -0.07316 7 O 0.01435 -0.00331 -0.07376 8 O 0.00164 -0.00171 0.04530 9 O 0.00191 -0.01183 0.01402 10 O 0.00243 -0.00702 -0.02038 11 O 0.00133 -0.00566 -0.00835 12 O 0.02249 -0.01241 -0.00675 13 O -0.00195 0.00011 0.00855 14 O -0.00023 -0.02051 -0.37536 15 O 0.00027 -0.03437 0.41899 16 O -0.46426 0.01563 -0.66643 17 O 0.46437 0.01568 -0.66640 18 O -0.00029 -0.01676 0.00877 19 O -0.00154 -0.10578 0.52017 20 O -0.04134 -0.00000 -0.03717 21 O 0.04116 -0.00032 -0.03837 22 O -0.00254 0.00239 0.07973 23 O 0.00552 0.03120 -0.07265 24 O -0.00656 -0.02290 0.01909 25 O 0.00806 -0.03072 0.01890 26 O 0.02220 0.01459 -0.02416 27 O 0.03547 0.00404 0.03379 28 O -0.04165 0.00239 0.03692 29 O -0.00013 -0.00846 -0.32049 30 O 0.00018 -0.01371 0.45242 31 O -0.47382 -0.01222 -0.67142 32 O 0.47394 -0.01228 -0.67138 33 O 0.00178 0.02894 -0.00998 34 O -0.00124 0.06546 0.52707 35 O 0.00011 -0.01015 -0.06550 36 O -0.00035 -0.00972 -0.06686 37 O 0.00269 0.01775 0.03140 38 O 0.00341 0.01483 0.06477 39 O -0.00310 0.00933 -0.00671 40 O 0.00093 0.00857 -0.00857 41 O -0.00466 -0.02470 0.01461 42 O 0.03805 -0.00515 0.03012 43 O -0.06413 -0.00402 0.02225 44 O 0.00009 0.01451 1.40782 45 O -0.00001 -0.02308 1.40570 46 O 0.00014 0.01555 1.36130 47 Ru -0.00002 0.00734 1.67219 48 Ru -0.00013 0.01356 -2.40957 49 Ru -0.00023 -0.03812 0.08294 50 Ru 0.00013 0.01583 -0.23505 51 Ru 0.00116 0.00091 0.00155 52 Ru 0.00029 -0.02941 0.03610 53 Ru -0.00438 0.05235 -0.00831 54 Ru -0.01033 -0.01566 0.00639 55 Ru -0.00001 -0.00878 1.66636 56 Ru -0.00035 -0.01783 -2.35380 57 Ru -0.00053 -0.01470 0.15797 58 Ru 0.00132 -0.00551 -0.30980 59 Ru -0.00152 -0.00065 0.01935 60 Ru -0.00243 0.00400 0.04725 61 Ru -0.00009 -0.00138 1.62271 62 Ru -0.00036 0.00115 -2.40194 63 Ru -0.00030 0.06684 0.18672 64 Ru 0.00148 -0.01169 -0.28800 65 Ru -0.00346 0.01019 0.00462 66 Ru 0.00086 0.00485 0.04942 67 Ru 0.00248 -0.01278 -0.04311 68 O 0.00190 0.01416 0.02297 69 O -0.00511 0.01458 0.02766 70 Ni -0.00241 0.02128 -0.02558 71 Ni -0.00483 -0.01096 -0.02944 72 Ni -0.00680 0.00250 0.04459 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197310 0.009507 20.152308 ( 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 -0.002070 0.001919 23.383722 ( 0.0000, 0.0000, 0.0000) 9 O 3.195573 0.001037 22.715078 ( 0.0000, 0.0000, 0.0000) 10 O 1.231978 1.545828 21.437754 ( 0.0000, 0.0000, 0.0000) 11 O 5.161312 1.545749 21.436492 ( 0.0000, 0.0000, 0.0000) 12 O -0.017898 0.104194 25.879524 ( 0.0000, 0.0000, 0.0000) 13 O 4.398991 1.534585 24.719559 ( 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 3.197290 3.078538 20.157221 ( 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 -0.001305 3.114813 23.383003 ( 0.0000, 0.0000, 0.0000) 23 O 3.195839 3.097853 22.581056 ( 0.0000, 0.0000, 0.0000) 24 O 1.244001 4.654168 21.393269 ( 0.0000, 0.0000, 0.0000) 25 O 5.148922 4.654904 21.392537 ( 0.0000, 0.0000, 0.0000) 26 O -0.018860 3.010265 25.878441 ( 0.0000, 0.0000, 0.0000) 27 O 4.403700 4.689676 24.757189 ( 0.0000, 0.0000, 0.0000) 28 O 1.985760 4.687132 24.759491 ( 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 3.197079 6.220386 20.148784 ( 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 -0.000783 6.218827 23.321297 ( 0.0000, 0.0000, 0.0000) 38 O 3.194787 6.211838 22.624783 ( 0.0000, 0.0000, 0.0000) 39 O 1.248267 7.780457 21.416061 ( 0.0000, 0.0000, 0.0000) 40 O 5.145100 7.780441 21.416033 ( 0.0000, 0.0000, 0.0000) 41 O -0.001121 6.244814 25.763788 ( 0.0000, 0.0000, 0.0000) 42 O 4.400435 7.746124 24.706383 ( 0.0000, 0.0000, 0.0000) 43 O 1.987948 7.747156 24.709220 ( 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 -0.001141 -0.010100 21.467977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196628 1.520511 21.453847 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194071 -0.002618 24.995010 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005570 1.561882 24.806091 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001139 3.111105 21.464627 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196518 4.641978 21.375283 ( 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 -0.001010 6.213077 21.457575 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196479 7.816312 21.427747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194385 6.179408 24.474208 ( 0.0000, 0.0000, 0.0000) 68 O 3.195100 -0.027771 26.679018 ( 0.0000, 0.0000, 0.0000) 69 O 1.983252 1.532765 24.724473 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003515 7.747322 24.636136 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003071 4.730376 24.636933 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193611 3.126295 24.529156 ( 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 14:48:20 -3.54 +inf -513.124877 3 1 -0.1567 iter: 2 14:49:19 -2.38 -2.55 -529.856517 3 1 +1.0797 iter: 3 14:50:18 -2.35 -1.49 -512.955973 4 1 +0.2806 iter: 4 14:51:17 -3.12 -2.56 -512.959670 3 1 -0.1875 iter: 5 14:52:15 -3.53 -3.11 -512.978108 3 1 -0.3912 iter: 6 14:53:14 -3.85 -3.26 -512.983169 3 1 -0.4363 iter: 7 14:54:13 -4.10 -3.42 -512.982444 3 1 -0.3814 iter: 8 14:55:12 -4.67 -3.28 -512.979947 3 1 -0.3837 iter: 9 14:56:11 -4.98 -3.88 -512.981168 2 1 -0.3798 iter: 10 14:57:11 -5.26 -3.96 -512.981810 2 1 -0.3879 iter: 11 14:58:10 -5.64 -3.63 -512.981725 2 1 -0.3771 iter: 12 14:59:09 -5.67 -3.87 -512.983391 3 1 -0.3560 iter: 13 15:00:08 -5.77 -3.52 -512.982171 3 1 -0.3539 iter: 14 15:01:07 -5.79 -3.60 -512.982751 2 1 -0.3512 iter: 15 15:02:06 -6.08 -3.47 -512.980939 2 1 -0.3620 iter: 16 15:03:06 -6.13 -3.97 -512.981205 2 1 -0.3721 iter: 17 15:04:05 -6.22 -3.95 -512.981326 2 1 -0.3815 iter: 18 15:05:04 -6.18 -4.09 -512.981317 2 1 -0.3858 iter: 19 15:06:04 -6.36 -4.02 -512.981343 2 1 -0.3912 iter: 20 15:07:03 -6.47 -4.17 -512.981375 2 1 -0.3911 iter: 21 15:08:02 -6.89 -4.31 -512.981264 2 1 -0.3904 iter: 22 15:09:02 -7.33 -4.38 -512.981300 2 1 -0.3899 iter: 23 15:10:01 -7.23 -4.40 -512.981387 2 1 -0.3939 iter: 24 15:11:00 -6.63 -4.20 -512.981833 2 1 -0.3869 iter: 25 15:11:59 -6.39 -3.78 -512.981136 2 1 -0.3911 iter: 26 15:12:57 -6.78 -4.64 -512.981353 2 1 -0.3944 iter: 27 15:13:56 -7.06 -4.47 -512.981402 2 1 -0.3963 iter: 28 15:14:54 -7.32 -4.65 -512.981497 2 1 -0.3989 iter: 29 15:15:53 -7.37 -4.30 -512.981504 2 1 -0.3979 iter: 30 15:16:52 -7.97 -4.77 -512.981454 2 1 -0.3976 Converged after 30 iterations. Dipole moment: (-56.036177, -53.259757, -0.324399) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.396124) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003422) 1 O ( 0.000000, 0.000000, -0.005477) 2 O ( 0.000000, 0.000000, -0.002614) 3 O ( 0.000000, 0.000000, -0.002615) 4 O ( 0.000000, 0.000000, -0.011660) 5 O ( 0.000000, 0.000000, -0.008426) 6 O ( 0.000000, 0.000000, -0.001315) 7 O ( 0.000000, 0.000000, -0.001318) 8 O ( 0.000000, 0.000000, 0.029995) 9 O ( 0.000000, 0.000000, -0.004303) 10 O ( 0.000000, 0.000000, 0.001936) 11 O ( 0.000000, 0.000000, 0.001794) 12 O ( 0.000000, 0.000000, -0.202313) 13 O ( 0.000000, 0.000000, 0.013625) 14 O ( 0.000000, 0.000000, 0.002646) 15 O ( 0.000000, 0.000000, -0.006567) 16 O ( 0.000000, 0.000000, 0.008978) 17 O ( 0.000000, 0.000000, 0.008976) 18 O ( 0.000000, 0.000000, -0.007510) 19 O ( 0.000000, 0.000000, -0.008300) 20 O ( 0.000000, 0.000000, 0.000367) 21 O ( 0.000000, 0.000000, 0.000373) 22 O ( 0.000000, 0.000000, 0.029506) 23 O ( 0.000000, 0.000000, 0.057745) 24 O ( 0.000000, 0.000000, -0.001799) 25 O ( 0.000000, 0.000000, -0.001746) 26 O ( 0.000000, 0.000000, -0.157218) 27 O ( 0.000000, 0.000000, -0.030366) 28 O ( 0.000000, 0.000000, -0.030115) 29 O ( 0.000000, 0.000000, 0.008606) 30 O ( 0.000000, 0.000000, -0.009218) 31 O ( 0.000000, 0.000000, 0.009374) 32 O ( 0.000000, 0.000000, 0.009371) 33 O ( 0.000000, 0.000000, -0.006011) 34 O ( 0.000000, 0.000000, 0.001512) 35 O ( 0.000000, 0.000000, 0.001012) 36 O ( 0.000000, 0.000000, 0.001015) 37 O ( 0.000000, 0.000000, 0.036237) 38 O ( 0.000000, 0.000000, -0.008956) 39 O ( 0.000000, 0.000000, 0.000669) 40 O ( 0.000000, 0.000000, 0.000706) 41 O ( 0.000000, 0.000000, 0.194470) 42 O ( 0.000000, 0.000000, -0.016331) 43 O ( 0.000000, 0.000000, -0.015876) 44 O ( 0.000000, 0.000000, -0.009139) 45 O ( 0.000000, 0.000000, -0.004481) 46 O ( 0.000000, 0.000000, -0.133617) 47 Ru ( 0.000000, 0.000000, -0.050232) 48 Ru ( 0.000000, 0.000000, 0.569426) 49 Ru ( 0.000000, 0.000000, -0.013971) 50 Ru ( 0.000000, 0.000000, -0.028284) 51 Ru ( 0.000000, 0.000000, 0.097503) 52 Ru ( 0.000000, 0.000000, -0.199141) 53 Ru ( 0.000000, 0.000000, 0.006492) 54 Ru ( 0.000000, 0.000000, -0.893128) 55 Ru ( 0.000000, 0.000000, -0.060332) 56 Ru ( 0.000000, 0.000000, -0.567007) 57 Ru ( 0.000000, 0.000000, -0.008623) 58 Ru ( 0.000000, 0.000000, -0.038472) 59 Ru ( 0.000000, 0.000000, 0.112174) 60 Ru ( 0.000000, 0.000000, 0.055092) 61 Ru ( 0.000000, 0.000000, 0.368886) 62 Ru ( 0.000000, 0.000000, -0.598633) 63 Ru ( 0.000000, 0.000000, 0.036715) 64 Ru ( 0.000000, 0.000000, -0.022620) 65 Ru ( 0.000000, 0.000000, -0.100215) 66 Ru ( 0.000000, 0.000000, 0.051652) 67 Ru ( 0.000000, 0.000000, -0.632231) 68 O ( 0.000000, 0.000000, -0.040416) 69 O ( 0.000000, 0.000000, 0.013222) 70 Ni ( 0.000000, 0.000000, 0.606453) 71 Ni ( 0.000000, 0.000000, 0.447963) 72 Ni ( 0.000000, 0.000000, 0.998786) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.441910 Potential: -540.943631 External: +0.000000 XC: -384.375871 Entropy (-ST): -1.714907 Local: +23.753591 -------------------------- Free energy: -513.838908 Extrapolated: -512.981454 Dipole-layer corrected work functions: 5.666564, 6.650762 eV Spin contamination: 4.256629 electrons Fermi level: -6.15866 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25318 0.24005 -6.26726 0.24921 0 338 -6.15178 0.16093 -6.20852 0.20737 0 339 -6.12160 0.13613 -6.17248 0.17816 0 340 -6.09847 0.11797 -6.12744 0.14086 1 337 -6.21832 0.21496 -6.22588 0.22067 1 338 -6.16654 0.17323 -6.18198 0.18601 1 339 -6.13177 0.14439 -6.14001 0.15117 1 340 -6.09372 0.11437 -6.11118 0.12783 No gap Forces in eV/Ang: 0 O -0.00031 0.02708 -0.38148 1 O 0.00008 0.04124 0.45895 2 O -0.51675 -0.00217 -0.66799 3 O 0.51677 -0.00221 -0.66796 4 O 0.00025 0.00084 0.00273 5 O -0.00114 0.03493 0.56954 6 O -0.01364 -0.00330 -0.07571 7 O 0.01353 -0.00318 -0.07639 8 O 0.00236 0.00092 0.02380 9 O 0.00148 -0.00702 0.02272 10 O -0.00088 -0.00612 -0.00769 11 O 0.00377 -0.00539 0.00292 12 O 0.02082 -0.01580 0.00553 13 O -0.00192 0.00561 0.00926 14 O -0.00024 -0.02098 -0.37507 15 O 0.00028 -0.03428 0.42045 16 O -0.46494 0.01545 -0.66684 17 O 0.46504 0.01549 -0.66681 18 O -0.00023 -0.00225 0.02991 19 O -0.00169 -0.10378 0.52192 20 O -0.04144 -0.00014 -0.03745 21 O 0.04128 -0.00041 -0.03866 22 O -0.00240 -0.00204 0.05495 23 O 0.00322 0.01686 -0.02469 24 O -0.00785 -0.01771 0.02366 25 O 0.00847 -0.02458 0.02333 26 O 0.01845 0.00751 -0.01374 27 O 0.02729 0.00339 0.03638 28 O -0.03546 0.00415 0.03895 29 O -0.00013 -0.00827 -0.32025 30 O 0.00014 -0.01369 0.45318 31 O -0.47468 -0.01200 -0.67197 32 O 0.47479 -0.01207 -0.67192 33 O 0.00128 0.02052 0.01637 34 O -0.00134 0.06233 0.53057 35 O 0.00078 -0.01022 -0.06713 36 O -0.00100 -0.00978 -0.06841 37 O 0.00251 0.01028 0.02467 38 O 0.00384 0.00901 0.01922 39 O -0.00136 0.00883 0.00308 40 O -0.00045 0.00862 0.00171 41 O -0.00492 -0.01951 0.00955 42 O 0.02281 -0.00510 0.02441 43 O -0.04360 -0.00118 0.02242 44 O 0.00008 0.01404 1.40967 45 O -0.00001 -0.02290 1.40759 46 O 0.00013 0.01572 1.36213 47 Ru -0.00002 0.00718 1.67377 48 Ru -0.00017 0.01374 -2.41061 49 Ru -0.00011 -0.03650 0.08579 50 Ru 0.00019 0.01602 -0.23200 51 Ru 0.00140 -0.00045 -0.00590 52 Ru 0.00124 -0.02918 -0.01363 53 Ru -0.01011 0.00676 0.02872 54 Ru -0.00590 -0.00075 -0.00273 55 Ru -0.00001 -0.00874 1.66795 56 Ru -0.00033 -0.01824 -2.35571 57 Ru -0.00055 -0.01501 0.16489 58 Ru 0.00133 -0.00580 -0.30565 59 Ru 0.00038 -0.00854 0.01504 60 Ru -0.00135 0.01852 -0.01030 61 Ru -0.00008 -0.00124 1.62474 62 Ru -0.00032 0.00150 -2.40378 63 Ru -0.00023 0.06656 0.19069 64 Ru 0.00146 -0.01159 -0.28533 65 Ru -0.00303 0.00135 -0.00849 66 Ru -0.00036 0.00707 0.02034 67 Ru -0.00242 0.01156 -0.00464 68 O 0.00251 0.01547 0.00795 69 O -0.00071 0.02200 0.02322 70 Ni -0.00419 0.00362 -0.00732 71 Ni -0.00364 -0.00049 -0.01256 72 Ni -0.00531 0.00317 0.02650 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197384 0.010317 20.152283 ( 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 -0.001960 0.000444 23.386877 ( 0.0000, 0.0000, 0.0000) 9 O 3.195620 0.000097 22.717663 ( 0.0000, 0.0000, 0.0000) 10 O 1.231675 1.545569 21.439543 ( 0.0000, 0.0000, 0.0000) 11 O 5.161818 1.545565 21.438637 ( 0.0000, 0.0000, 0.0000) 12 O -0.018605 0.103631 25.883098 ( 0.0000, 0.0000, 0.0000) 13 O 4.398664 1.532962 24.721707 ( 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 3.197267 3.077247 20.158131 ( 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 -0.001079 3.114779 23.386839 ( 0.0000, 0.0000, 0.0000) 23 O 3.196008 3.099281 22.580633 ( 0.0000, 0.0000, 0.0000) 24 O 1.243721 4.653437 21.396109 ( 0.0000, 0.0000, 0.0000) 25 O 5.149148 4.653924 21.395423 ( 0.0000, 0.0000, 0.0000) 26 O -0.019710 3.009411 25.880222 ( 0.0000, 0.0000, 0.0000) 27 O 4.404915 4.691949 24.759352 ( 0.0000, 0.0000, 0.0000) 28 O 1.984129 4.689247 24.761912 ( 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 3.197129 6.220318 20.148971 ( 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 -0.000329 6.221133 23.322894 ( 0.0000, 0.0000, 0.0000) 38 O 3.194861 6.213358 22.629982 ( 0.0000, 0.0000, 0.0000) 39 O 1.248492 7.780672 21.415633 ( 0.0000, 0.0000, 0.0000) 40 O 5.144865 7.780521 21.415570 ( 0.0000, 0.0000, 0.0000) 41 O -0.001183 6.245286 25.766122 ( 0.0000, 0.0000, 0.0000) 42 O 4.401061 7.745729 24.713763 ( 0.0000, 0.0000, 0.0000) 43 O 1.985884 7.747182 24.716873 ( 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 -0.001091 -0.010260 21.469780 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196633 1.519218 21.456913 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193512 -0.001461 24.999553 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006531 1.560879 24.809959 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001155 3.110968 21.467184 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196407 4.642516 21.377412 ( 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 -0.001106 6.213569 21.458938 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196507 7.816462 21.429965 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194307 6.180154 24.475871 ( 0.0000, 0.0000, 0.0000) 68 O 3.194835 -0.021963 26.683682 ( 0.0000, 0.0000, 0.0000) 69 O 1.981997 1.531905 24.728231 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003690 7.748342 24.638717 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003373 4.732071 24.637663 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192909 3.126717 24.531789 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:19:06 -2.95 +inf -512.985905 2 1 -0.3710 iter: 2 15:20:06 -3.58 -3.23 -513.208768 3 1 -0.1005 iter: 3 15:21:06 -3.79 -2.43 -512.991296 3 1 -0.1496 iter: 4 15:22:06 -4.38 -2.96 -512.986752 3 1 -0.1617 iter: 5 15:23:06 -4.63 -3.18 -512.988849 3 1 -0.1736 iter: 6 15:24:05 -4.66 -3.14 -512.980607 3 1 -0.2493 iter: 7 15:25:05 -4.64 -3.28 -512.984594 2 1 -0.3289 iter: 8 15:26:04 -4.52 -3.26 -512.983651 3 1 -0.3750 iter: 9 15:27:04 -4.71 -3.58 -512.988376 2 1 -0.4231 iter: 10 15:28:03 -4.77 -3.24 -512.984787 2 1 -0.4346 iter: 11 15:29:03 -5.10 -3.44 -512.983434 3 1 -0.4261 iter: 12 15:30:03 -5.62 -3.74 -512.983748 3 1 -0.4371 iter: 13 15:31:03 -4.93 -3.55 -513.012739 3 1 -0.4568 iter: 14 15:32:03 -4.82 -2.86 -512.983527 3 1 -0.4304 iter: 15 15:33:02 -5.24 -3.54 -512.982869 2 1 -0.4050 iter: 16 15:34:02 -5.28 -3.78 -512.982708 2 1 -0.3946 iter: 17 15:35:01 -5.54 -3.97 -512.982684 2 1 -0.3948 iter: 18 15:35:59 -6.33 -3.90 -512.982600 2 1 -0.3922 iter: 19 15:36:58 -6.23 -4.00 -512.982459 3 1 -0.3894 iter: 20 15:37:56 -6.09 -3.89 -512.982448 2 1 -0.3891 iter: 21 15:38:55 -6.22 -4.09 -512.982675 2 1 -0.3846 iter: 22 15:39:54 -6.61 -4.23 -512.982479 2 1 -0.3843 iter: 23 15:40:52 -7.09 -4.39 -512.982540 2 1 -0.3840 iter: 24 15:41:52 -7.19 -4.27 -512.982498 2 1 -0.3848 iter: 25 15:42:52 -7.43 -4.64 -512.982506 2 1 -0.3854 Converged after 25 iterations. Dipole moment: (-55.929876, -53.684746, -0.323937) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.387532) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003393) 1 O ( 0.000000, 0.000000, -0.005463) 2 O ( 0.000000, 0.000000, -0.002657) 3 O ( 0.000000, 0.000000, -0.002657) 4 O ( 0.000000, 0.000000, -0.012071) 5 O ( 0.000000, 0.000000, -0.008446) 6 O ( 0.000000, 0.000000, -0.001324) 7 O ( 0.000000, 0.000000, -0.001323) 8 O ( 0.000000, 0.000000, 0.030490) 9 O ( 0.000000, 0.000000, -0.004355) 10 O ( 0.000000, 0.000000, 0.001956) 11 O ( 0.000000, 0.000000, 0.001827) 12 O ( 0.000000, 0.000000, -0.202920) 13 O ( 0.000000, 0.000000, 0.013987) 14 O ( 0.000000, 0.000000, 0.002616) 15 O ( 0.000000, 0.000000, -0.006592) 16 O ( 0.000000, 0.000000, 0.009071) 17 O ( 0.000000, 0.000000, 0.009069) 18 O ( 0.000000, 0.000000, -0.007610) 19 O ( 0.000000, 0.000000, -0.008281) 20 O ( 0.000000, 0.000000, 0.000362) 21 O ( 0.000000, 0.000000, 0.000372) 22 O ( 0.000000, 0.000000, 0.029909) 23 O ( 0.000000, 0.000000, 0.057114) 24 O ( 0.000000, 0.000000, -0.001772) 25 O ( 0.000000, 0.000000, -0.001748) 26 O ( 0.000000, 0.000000, -0.158851) 27 O ( 0.000000, 0.000000, -0.029639) 28 O ( 0.000000, 0.000000, -0.029166) 29 O ( 0.000000, 0.000000, 0.008553) 30 O ( 0.000000, 0.000000, -0.009254) 31 O ( 0.000000, 0.000000, 0.009465) 32 O ( 0.000000, 0.000000, 0.009462) 33 O ( 0.000000, 0.000000, -0.006071) 34 O ( 0.000000, 0.000000, 0.001544) 35 O ( 0.000000, 0.000000, 0.001023) 36 O ( 0.000000, 0.000000, 0.001031) 37 O ( 0.000000, 0.000000, 0.036265) 38 O ( 0.000000, 0.000000, -0.009057) 39 O ( 0.000000, 0.000000, 0.000690) 40 O ( 0.000000, 0.000000, 0.000709) 41 O ( 0.000000, 0.000000, 0.193382) 42 O ( 0.000000, 0.000000, -0.016271) 43 O ( 0.000000, 0.000000, -0.015660) 44 O ( 0.000000, 0.000000, -0.009267) 45 O ( 0.000000, 0.000000, -0.004500) 46 O ( 0.000000, 0.000000, -0.135036) 47 Ru ( 0.000000, 0.000000, -0.051106) 48 Ru ( 0.000000, 0.000000, 0.574641) 49 Ru ( 0.000000, 0.000000, -0.013867) 50 Ru ( 0.000000, 0.000000, -0.028393) 51 Ru ( 0.000000, 0.000000, 0.098953) 52 Ru ( 0.000000, 0.000000, -0.202664) 53 Ru ( 0.000000, 0.000000, 0.005838) 54 Ru ( 0.000000, 0.000000, -0.896884) 55 Ru ( 0.000000, 0.000000, -0.061341) 56 Ru ( 0.000000, 0.000000, -0.571973) 57 Ru ( 0.000000, 0.000000, -0.008678) 58 Ru ( 0.000000, 0.000000, -0.038717) 59 Ru ( 0.000000, 0.000000, 0.113467) 60 Ru ( 0.000000, 0.000000, 0.053795) 61 Ru ( 0.000000, 0.000000, 0.372371) 62 Ru ( 0.000000, 0.000000, -0.603964) 63 Ru ( 0.000000, 0.000000, 0.036902) 64 Ru ( 0.000000, 0.000000, -0.022911) 65 Ru ( 0.000000, 0.000000, -0.101203) 66 Ru ( 0.000000, 0.000000, 0.051271) 67 Ru ( 0.000000, 0.000000, -0.626875) 68 O ( 0.000000, 0.000000, -0.040968) 69 O ( 0.000000, 0.000000, 0.013694) 70 Ni ( 0.000000, 0.000000, 0.605017) 71 Ni ( 0.000000, 0.000000, 0.450932) 72 Ni ( 0.000000, 0.000000, 1.006230) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.915227 Potential: -540.512922 External: +0.000000 XC: -384.279560 Entropy (-ST): -1.714744 Local: +23.752122 -------------------------- Free energy: -513.839878 Extrapolated: -512.982506 Dipole-layer corrected work functions: 5.666408, 6.649205 eV Spin contamination: 4.278092 electrons Fermi level: -6.15781 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25111 0.23923 -6.26666 0.24937 0 338 -6.15154 0.16145 -6.20751 0.20726 0 339 -6.11997 0.13551 -6.17204 0.17850 0 340 -6.10194 0.12128 -6.12713 0.14130 1 337 -6.21757 0.21504 -6.22337 0.21942 1 338 -6.16601 0.17350 -6.18055 0.18554 1 339 -6.13087 0.14435 -6.13854 0.15066 1 340 -6.09215 0.11384 -6.11013 0.12767 No gap Forces in eV/Ang: 0 O -0.00033 0.02765 -0.38179 1 O 0.00003 0.04107 0.46389 2 O -0.51727 -0.00217 -0.66793 3 O 0.51734 -0.00220 -0.66793 4 O -0.00042 -0.01674 0.02501 5 O -0.00130 0.03727 0.58203 6 O -0.01294 -0.00265 -0.07844 7 O 0.01283 -0.00270 -0.07915 8 O 0.00344 0.01504 -0.02530 9 O -0.00107 -0.00004 0.02876 10 O 0.00195 -0.00285 -0.00908 11 O -0.00084 -0.00345 -0.00074 12 O 0.02727 -0.01282 0.01696 13 O -0.00793 0.02051 0.00883 14 O -0.00026 -0.02153 -0.37608 15 O 0.00030 -0.03445 0.42524 16 O -0.46485 0.01593 -0.66656 17 O 0.46494 0.01599 -0.66653 18 O -0.00015 0.02193 0.04409 19 O -0.00187 -0.10251 0.54078 20 O -0.04205 -0.00069 -0.03752 21 O 0.04192 -0.00095 -0.03874 22 O -0.00333 -0.00005 0.00564 23 O -0.00033 -0.01268 0.03685 24 O -0.00953 -0.00424 0.01808 25 O 0.00978 -0.00973 0.02020 26 O 0.02385 0.01737 0.00010 27 O 0.00375 -0.01348 0.02595 28 O -0.01454 -0.00351 0.02468 29 O -0.00012 -0.00799 -0.32011 30 O 0.00008 -0.01403 0.45713 31 O -0.47475 -0.01248 -0.67191 32 O 0.47485 -0.01257 -0.67183 33 O 0.00063 0.01678 0.03995 34 O -0.00150 0.05768 0.54378 35 O 0.00089 -0.01065 -0.06791 36 O -0.00109 -0.01010 -0.06909 37 O 0.00108 -0.00239 0.00945 38 O 0.00322 -0.01285 -0.08036 39 O -0.00077 0.00876 0.01641 40 O -0.00046 0.01087 0.01596 41 O -0.00652 -0.02214 -0.00105 42 O 0.00135 0.00641 0.00104 43 O 0.00704 0.00490 -0.00485 44 O 0.00007 0.01382 1.40741 45 O -0.00001 -0.02286 1.40532 46 O 0.00011 0.01579 1.36082 47 Ru -0.00002 0.00714 1.67339 48 Ru -0.00024 0.01403 -2.40884 49 Ru 0.00004 -0.03335 0.09345 50 Ru 0.00029 0.01681 -0.22256 51 Ru 0.00128 -0.00554 -0.01491 52 Ru 0.00315 -0.00599 -0.05435 53 Ru -0.01839 -0.02555 0.04224 54 Ru -0.00019 0.00199 -0.01560 55 Ru -0.00001 -0.00870 1.66761 56 Ru -0.00030 -0.01850 -2.35438 57 Ru -0.00059 -0.01692 0.18196 58 Ru 0.00135 -0.00715 -0.29751 59 Ru 0.00228 -0.01637 0.00959 60 Ru 0.00057 0.01430 -0.04247 61 Ru -0.00006 -0.00126 1.62346 62 Ru -0.00025 0.00170 -2.40308 63 Ru -0.00008 0.06820 0.19813 64 Ru 0.00144 -0.01148 -0.27911 65 Ru -0.00245 -0.01001 -0.01917 66 Ru -0.00145 0.00913 -0.00734 67 Ru -0.01165 0.02123 0.06271 68 O 0.00352 0.01350 -0.00204 69 O 0.01966 0.04022 0.00040 70 Ni -0.00800 -0.01384 0.00501 71 Ni -0.00251 0.00235 0.00643 72 Ni -0.00280 0.00830 0.00458 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197372 0.010113 20.152595 ( 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 -0.001925 0.000694 23.386524 ( 0.0000, 0.0000, 0.0000) 9 O 3.195611 0.000118 22.717881 ( 0.0000, 0.0000, 0.0000) 10 O 1.231712 1.545535 21.439306 ( 0.0000, 0.0000, 0.0000) 11 O 5.161790 1.545525 21.438509 ( 0.0000, 0.0000, 0.0000) 12 O -0.018205 0.103471 25.883112 ( 0.0000, 0.0000, 0.0000) 13 O 4.398591 1.533345 24.721791 ( 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 3.197263 3.077607 20.158804 ( 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 -0.001143 3.114773 23.386938 ( 0.0000, 0.0000, 0.0000) 23 O 3.196002 3.099101 22.580917 ( 0.0000, 0.0000, 0.0000) 24 O 1.243615 4.653357 21.396220 ( 0.0000, 0.0000, 0.0000) 25 O 5.149276 4.653776 21.395556 ( 0.0000, 0.0000, 0.0000) 26 O -0.019349 3.009678 25.880076 ( 0.0000, 0.0000, 0.0000) 27 O 4.404979 4.691651 24.759862 ( 0.0000, 0.0000, 0.0000) 28 O 1.983909 4.689075 24.762390 ( 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 3.197133 6.220559 20.149498 ( 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 -0.000334 6.221009 23.323024 ( 0.0000, 0.0000, 0.0000) 38 O 3.194906 6.213170 22.628887 ( 0.0000, 0.0000, 0.0000) 39 O 1.248467 7.780779 21.415860 ( 0.0000, 0.0000, 0.0000) 40 O 5.144869 7.780658 21.415790 ( 0.0000, 0.0000, 0.0000) 41 O -0.001257 6.244937 25.766045 ( 0.0000, 0.0000, 0.0000) 42 O 4.401146 7.745808 24.713525 ( 0.0000, 0.0000, 0.0000) 43 O 1.985925 7.747216 24.716526 ( 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 -0.001075 -0.010332 21.469468 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196672 1.519071 21.456090 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193312 -0.001748 24.999721 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006501 1.560945 24.809565 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001131 3.110778 21.467165 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196411 4.642694 21.376800 ( 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 -0.001141 6.213459 21.458602 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196490 7.816612 21.429838 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194185 6.180382 24.475975 ( 0.0000, 0.0000, 0.0000) 68 O 3.194895 -0.022127 26.683548 ( 0.0000, 0.0000, 0.0000) 69 O 1.982270 1.532509 24.728174 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003782 7.748178 24.638580 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003396 4.731994 24.637611 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192904 3.126795 24.531457 ( 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 15:45:07 -4.65 +inf -512.984380 3 1 -0.3672 iter: 2 15:46:07 -4.46 -3.59 -513.079680 3 1 -0.4601 iter: 3 15:47:08 -4.23 -2.61 -512.983314 3 1 -0.4484 iter: 4 15:48:08 -4.94 -3.59 -512.983578 2 1 -0.4369 iter: 5 15:49:09 -5.49 -3.83 -512.983320 2 1 -0.4293 iter: 6 15:50:09 -5.74 -3.85 -512.983318 2 1 -0.4173 iter: 7 15:51:09 -6.10 -3.99 -512.983015 2 1 -0.4069 iter: 8 15:52:09 -6.14 -4.16 -512.982796 2 1 -0.3951 iter: 9 15:53:09 -6.14 -4.21 -512.982647 2 1 -0.3895 iter: 10 15:54:09 -6.35 -4.35 -512.982760 2 1 -0.3833 iter: 11 15:55:08 -6.57 -4.47 -512.982603 2 1 -0.3817 iter: 12 15:56:07 -6.83 -4.40 -512.982667 2 1 -0.3793 iter: 13 15:57:05 -7.00 -4.42 -512.982648 2 1 -0.3753 iter: 14 15:58:04 -6.65 -4.29 -512.982727 2 1 -0.3758 iter: 15 15:59:02 -6.86 -4.18 -512.982746 2 1 -0.3766 iter: 16 16:00:01 -6.88 -4.34 -512.982885 2 1 -0.3787 iter: 17 16:01:00 -7.01 -4.39 -512.982813 2 1 -0.3851 iter: 18 16:01:59 -6.80 -4.21 -512.982871 2 1 -0.3853 iter: 19 16:02:58 -7.05 -4.53 -512.982809 2 1 -0.3835 iter: 20 16:03:57 -7.29 -4.47 -512.982750 2 1 -0.3836 iter: 21 16:04:56 -7.72 -4.68 -512.982775 2 1 -0.3825 Converged after 21 iterations. Dipole moment: (-55.967495, -53.648817, -0.324628) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.385089) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003394) 1 O ( 0.000000, 0.000000, -0.005451) 2 O ( 0.000000, 0.000000, -0.002673) 3 O ( 0.000000, 0.000000, -0.002672) 4 O ( 0.000000, 0.000000, -0.012157) 5 O ( 0.000000, 0.000000, -0.008482) 6 O ( 0.000000, 0.000000, -0.001319) 7 O ( 0.000000, 0.000000, -0.001315) 8 O ( 0.000000, 0.000000, 0.030616) 9 O ( 0.000000, 0.000000, -0.004378) 10 O ( 0.000000, 0.000000, 0.001948) 11 O ( 0.000000, 0.000000, 0.001820) 12 O ( 0.000000, 0.000000, -0.202759) 13 O ( 0.000000, 0.000000, 0.014116) 14 O ( 0.000000, 0.000000, 0.002611) 15 O ( 0.000000, 0.000000, -0.006594) 16 O ( 0.000000, 0.000000, 0.009092) 17 O ( 0.000000, 0.000000, 0.009091) 18 O ( 0.000000, 0.000000, -0.007648) 19 O ( 0.000000, 0.000000, -0.008323) 20 O ( 0.000000, 0.000000, 0.000367) 21 O ( 0.000000, 0.000000, 0.000377) 22 O ( 0.000000, 0.000000, 0.030037) 23 O ( 0.000000, 0.000000, 0.057027) 24 O ( 0.000000, 0.000000, -0.001760) 25 O ( 0.000000, 0.000000, -0.001744) 26 O ( 0.000000, 0.000000, -0.159039) 27 O ( 0.000000, 0.000000, -0.029419) 28 O ( 0.000000, 0.000000, -0.028918) 29 O ( 0.000000, 0.000000, 0.008580) 30 O ( 0.000000, 0.000000, -0.009299) 31 O ( 0.000000, 0.000000, 0.009486) 32 O ( 0.000000, 0.000000, 0.009483) 33 O ( 0.000000, 0.000000, -0.006071) 34 O ( 0.000000, 0.000000, 0.001535) 35 O ( 0.000000, 0.000000, 0.001030) 36 O ( 0.000000, 0.000000, 0.001039) 37 O ( 0.000000, 0.000000, 0.036192) 38 O ( 0.000000, 0.000000, -0.009068) 39 O ( 0.000000, 0.000000, 0.000700) 40 O ( 0.000000, 0.000000, 0.000713) 41 O ( 0.000000, 0.000000, 0.193301) 42 O ( 0.000000, 0.000000, -0.016151) 43 O ( 0.000000, 0.000000, -0.015513) 44 O ( 0.000000, 0.000000, -0.009258) 45 O ( 0.000000, 0.000000, -0.004440) 46 O ( 0.000000, 0.000000, -0.135258) 47 Ru ( 0.000000, 0.000000, -0.051385) 48 Ru ( 0.000000, 0.000000, 0.575610) 49 Ru ( 0.000000, 0.000000, -0.013630) 50 Ru ( 0.000000, 0.000000, -0.028455) 51 Ru ( 0.000000, 0.000000, 0.099523) 52 Ru ( 0.000000, 0.000000, -0.204469) 53 Ru ( 0.000000, 0.000000, 0.005374) 54 Ru ( 0.000000, 0.000000, -0.897170) 55 Ru ( 0.000000, 0.000000, -0.061663) 56 Ru ( 0.000000, 0.000000, -0.572895) 57 Ru ( 0.000000, 0.000000, -0.008573) 58 Ru ( 0.000000, 0.000000, -0.038784) 59 Ru ( 0.000000, 0.000000, 0.113886) 60 Ru ( 0.000000, 0.000000, 0.053179) 61 Ru ( 0.000000, 0.000000, 0.373403) 62 Ru ( 0.000000, 0.000000, -0.605066) 63 Ru ( 0.000000, 0.000000, 0.037208) 64 Ru ( 0.000000, 0.000000, -0.023040) 65 Ru ( 0.000000, 0.000000, -0.101458) 66 Ru ( 0.000000, 0.000000, 0.050958) 67 Ru ( 0.000000, 0.000000, -0.624617) 68 O ( 0.000000, 0.000000, -0.041376) 69 O ( 0.000000, 0.000000, 0.013860) 70 Ni ( 0.000000, 0.000000, 0.604109) 71 Ni ( 0.000000, 0.000000, 0.451774) 72 Ni ( 0.000000, 0.000000, 1.009521) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.906078 Potential: -540.506260 External: +0.000000 XC: -384.274301 Entropy (-ST): -1.714897 Local: +23.749157 -------------------------- Free energy: -513.840224 Extrapolated: -512.982775 Dipole-layer corrected work functions: 5.666264, 6.651158 eV Spin contamination: 4.285111 electrons Fermi level: -6.15871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25214 0.23932 -6.26736 0.24924 0 338 -6.15253 0.16152 -6.20839 0.20724 0 339 -6.12115 0.13573 -6.17283 0.17841 0 340 -6.10270 0.12117 -6.12805 0.14131 1 337 -6.21858 0.21512 -6.22413 0.21932 1 338 -6.16704 0.17361 -6.18138 0.18547 1 339 -6.13171 0.14430 -6.13929 0.15053 1 340 -6.09315 0.11391 -6.11105 0.12769 No gap Forces in eV/Ang: 0 O -0.00035 0.02709 -0.38135 1 O 0.00006 0.04115 0.46374 2 O -0.51714 -0.00219 -0.66819 3 O 0.51722 -0.00222 -0.66818 4 O -0.00041 -0.01095 0.02201 5 O -0.00134 0.03625 0.58084 6 O -0.01346 -0.00248 -0.07550 7 O 0.01334 -0.00250 -0.07620 8 O 0.00369 0.01845 -0.01825 9 O -0.00075 -0.00235 0.02364 10 O 0.00087 -0.00261 -0.01120 11 O 0.00034 -0.00278 -0.00213 12 O 0.03023 -0.01535 0.01436 13 O -0.00572 0.01968 0.01461 14 O -0.00027 -0.02148 -0.37510 15 O 0.00031 -0.03426 0.42534 16 O -0.46444 0.01576 -0.66686 17 O 0.46452 0.01582 -0.66682 18 O -0.00004 0.01765 0.04327 19 O -0.00190 -0.10323 0.53556 20 O -0.04205 -0.00055 -0.03583 21 O 0.04190 -0.00084 -0.03703 22 O -0.00282 -0.00220 0.00733 23 O 0.00007 -0.00670 0.02647 24 O -0.01063 -0.00754 0.02233 25 O 0.01143 -0.01420 0.02457 26 O 0.02552 0.01276 -0.00010 27 O 0.00845 -0.00809 0.02987 28 O -0.02057 0.00232 0.02719 29 O -0.00008 -0.00787 -0.31944 30 O 0.00008 -0.01421 0.45756 31 O -0.47436 -0.01230 -0.67216 32 O 0.47446 -0.01239 -0.67208 33 O 0.00096 0.01615 0.03578 34 O -0.00151 0.05844 0.54456 35 O 0.00092 -0.01066 -0.06623 36 O -0.00112 -0.01011 -0.06747 37 O 0.00050 -0.00431 0.01272 38 O 0.00384 -0.01080 -0.06233 39 O -0.00247 0.01154 0.01457 40 O 0.00091 0.01290 0.01385 41 O -0.00718 -0.02290 -0.00068 42 O 0.00835 -0.00002 0.00667 43 O -0.00193 0.00169 0.00017 44 O 0.00007 0.01390 1.40839 45 O -0.00001 -0.02285 1.40623 46 O 0.00011 0.01574 1.36120 47 Ru -0.00003 0.00754 1.67246 48 Ru -0.00025 0.01390 -2.40811 49 Ru -0.00002 -0.03311 0.09167 50 Ru 0.00033 0.01782 -0.22374 51 Ru 0.00129 -0.00174 -0.00887 52 Ru 0.00231 0.00262 -0.02532 53 Ru -0.00941 0.00475 0.03212 54 Ru -0.00150 0.00155 0.00023 55 Ru -0.00001 -0.00910 1.66661 56 Ru -0.00029 -0.01924 -2.35316 57 Ru -0.00067 -0.01785 0.17970 58 Ru 0.00134 -0.00898 -0.29900 59 Ru 0.00120 -0.00957 0.01594 60 Ru 0.00049 -0.00667 -0.01013 61 Ru -0.00006 -0.00125 1.62217 62 Ru -0.00025 0.00250 -2.40242 63 Ru -0.00004 0.06887 0.19783 64 Ru 0.00139 -0.01080 -0.27964 65 Ru -0.00120 -0.00421 -0.00293 66 Ru -0.00062 0.01008 0.00207 67 Ru -0.00576 0.00483 0.04724 68 O 0.00396 0.01582 0.01021 69 O 0.01667 0.04108 0.00550 70 Ni -0.00642 -0.01396 0.00961 71 Ni -0.00299 0.00546 0.01138 72 Ni -0.00308 0.00579 0.01167 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197320 0.008722 20.157179 ( 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 -0.001371 0.001920 23.385730 ( 0.0000, 0.0000, 0.0000) 9 O 3.195537 -0.000834 22.723301 ( 0.0000, 0.0000, 0.0000) 10 O 1.231777 1.545082 21.439167 ( 0.0000, 0.0000, 0.0000) 11 O 5.162060 1.545079 21.439973 ( 0.0000, 0.0000, 0.0000) 12 O -0.014578 0.100690 25.887742 ( 0.0000, 0.0000, 0.0000) 13 O 4.397510 1.535729 24.725961 ( 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 3.197195 3.081139 20.168692 ( 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 -0.001521 3.114077 23.391547 ( 0.0000, 0.0000, 0.0000) 23 O 3.196042 3.098519 22.586336 ( 0.0000, 0.0000, 0.0000) 24 O 1.242037 4.651692 21.401456 ( 0.0000, 0.0000, 0.0000) 25 O 5.151054 4.651074 21.401131 ( 0.0000, 0.0000, 0.0000) 26 O -0.016467 3.011503 25.880766 ( 0.0000, 0.0000, 0.0000) 27 O 4.407535 4.691304 24.767098 ( 0.0000, 0.0000, 0.0000) 28 O 1.978942 4.690164 24.769416 ( 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 3.197210 6.222305 20.156742 ( 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 0.000139 6.222266 23.326032 ( 0.0000, 0.0000, 0.0000) 38 O 3.195491 6.212841 22.623797 ( 0.0000, 0.0000, 0.0000) 39 O 1.248422 7.782315 21.418030 ( 0.0000, 0.0000, 0.0000) 40 O 5.144682 7.782358 21.417857 ( 0.0000, 0.0000, 0.0000) 41 O -0.002152 6.241631 25.767775 ( 0.0000, 0.0000, 0.0000) 42 O 4.403102 7.746177 24.720072 ( 0.0000, 0.0000, 0.0000) 43 O 1.984038 7.747703 24.722107 ( 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 -0.000830 -0.011218 21.468151 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197098 1.517246 21.452060 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190687 -0.002506 25.006191 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007376 1.560348 24.810503 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000903 3.108741 21.470099 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196353 4.644296 21.375339 ( 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 -0.001554 6.212941 21.456982 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196359 7.818081 21.431566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192868 6.183640 24.481369 ( 0.0000, 0.0000, 0.0000) 68 O 3.195263 -0.016201 26.687136 ( 0.0000, 0.0000, 0.0000) 69 O 1.983730 1.538393 24.732305 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005017 7.747371 24.640722 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004020 4.733565 24.638296 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.191996 3.127942 24.532292 ( 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 16:07:09 -2.61 +inf -513.216148 3 1 -0.4652 iter: 2 16:08:09 -2.13 -2.43 -535.662108 4 1 +1.9887 iter: 3 16:09:08 -2.16 -1.46 -512.873995 4 1 +0.1119 iter: 4 16:10:07 -2.81 -2.63 -513.018116 3 1 -0.2835 iter: 5 16:11:07 -3.25 -2.63 -513.030065 3 1 -0.4512 iter: 6 16:12:06 -3.74 -2.73 -512.996010 3 1 -0.4656 iter: 7 16:13:05 -4.12 -2.95 -512.989362 3 1 -0.3947 iter: 8 16:14:11 -4.42 -3.02 -512.981903 2 1 -0.3656 iter: 9 16:15:10 -4.53 -3.23 -512.984059 2 1 -0.3426 iter: 10 16:16:09 -4.81 -3.16 -512.984094 3 1 -0.3200 iter: 11 16:17:07 -5.05 -3.16 -512.988538 3 1 -0.2953 iter: 12 16:18:06 -4.95 -3.05 -512.978931 3 1 -0.3459 iter: 13 16:19:04 -4.87 -3.22 -512.991236 3 1 -0.2984 iter: 14 16:20:02 -5.14 -3.01 -512.987438 2 1 -0.2758 iter: 15 16:21:01 -5.04 -3.05 -512.982058 3 1 -0.2464 iter: 16 16:22:00 -5.10 -3.29 -512.984677 3 1 -0.2128 iter: 17 16:22:59 -4.59 -3.27 -513.006626 3 1 -0.1315 iter: 18 16:23:59 -4.08 -2.98 -513.118490 3 1 -0.2056 iter: 19 16:24:58 -3.95 -2.52 -512.979856 3 1 -0.2472 iter: 20 16:25:57 -4.47 -3.22 -512.981949 3 1 -0.2340 iter: 21 16:26:56 -4.51 -3.30 -512.979564 3 1 -0.2913 iter: 22 16:27:55 -4.62 -3.19 -512.976645 3 1 -0.3585 iter: 23 16:28:54 -4.68 -3.55 -512.978976 3 1 -0.3981 iter: 24 16:29:54 -4.63 -3.52 -512.978222 2 1 -0.4147 iter: 25 16:30:53 -4.70 -3.62 -512.977905 3 1 -0.4080 iter: 26 16:31:52 -5.38 -3.94 -512.978029 2 1 -0.3926 iter: 27 16:32:52 -5.76 -3.89 -512.977828 2 1 -0.3863 iter: 28 16:33:52 -5.92 -3.80 -512.977579 2 1 -0.3887 iter: 29 16:34:52 -6.10 -3.97 -512.977790 2 1 -0.3941 iter: 30 16:35:51 -6.35 -4.06 -512.977678 2 1 -0.4008 iter: 31 16:36:51 -6.11 -4.04 -512.978010 3 1 -0.3921 iter: 32 16:37:49 -6.26 -3.96 -512.977842 2 1 -0.3877 iter: 33 16:38:48 -6.27 -4.01 -512.977881 2 1 -0.3879 iter: 34 16:39:46 -6.24 -3.94 -512.977869 2 1 -0.3900 iter: 35 16:40:45 -6.09 -4.15 -512.977874 2 1 -0.4005 iter: 36 16:41:43 -6.15 -4.20 -512.977992 2 1 -0.4004 iter: 37 16:42:42 -6.52 -4.34 -512.977900 2 1 -0.4010 iter: 38 16:43:41 -7.14 -4.55 -512.977969 2 1 -0.4011 iter: 39 16:44:41 -7.27 -4.59 -512.977919 2 1 -0.4014 iter: 40 16:45:40 -7.11 -4.33 -512.977924 2 1 -0.4050 iter: 41 16:46:40 -7.49 -4.61 -512.978009 2 1 -0.4069 Converged after 41 iterations. Dipole moment: (-56.257679, -53.880945, -0.324855) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.398973) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003342) 1 O ( 0.000000, 0.000000, -0.005388) 2 O ( 0.000000, 0.000000, -0.002706) 3 O ( 0.000000, 0.000000, -0.002702) 4 O ( 0.000000, 0.000000, -0.011896) 5 O ( 0.000000, 0.000000, -0.008421) 6 O ( 0.000000, 0.000000, -0.001296) 7 O ( 0.000000, 0.000000, -0.001275) 8 O ( 0.000000, 0.000000, 0.030450) 9 O ( 0.000000, 0.000000, -0.004072) 10 O ( 0.000000, 0.000000, 0.001980) 11 O ( 0.000000, 0.000000, 0.001875) 12 O ( 0.000000, 0.000000, -0.202023) 13 O ( 0.000000, 0.000000, 0.014083) 14 O ( 0.000000, 0.000000, 0.002573) 15 O ( 0.000000, 0.000000, -0.006587) 16 O ( 0.000000, 0.000000, 0.008977) 17 O ( 0.000000, 0.000000, 0.008978) 18 O ( 0.000000, 0.000000, -0.007686) 19 O ( 0.000000, 0.000000, -0.008241) 20 O ( 0.000000, 0.000000, 0.000401) 21 O ( 0.000000, 0.000000, 0.000422) 22 O ( 0.000000, 0.000000, 0.030157) 23 O ( 0.000000, 0.000000, 0.059102) 24 O ( 0.000000, 0.000000, -0.001682) 25 O ( 0.000000, 0.000000, -0.001760) 26 O ( 0.000000, 0.000000, -0.159967) 27 O ( 0.000000, 0.000000, -0.030279) 28 O ( 0.000000, 0.000000, -0.029816) 29 O ( 0.000000, 0.000000, 0.008496) 30 O ( 0.000000, 0.000000, -0.009192) 31 O ( 0.000000, 0.000000, 0.009365) 32 O ( 0.000000, 0.000000, 0.009364) 33 O ( 0.000000, 0.000000, -0.005991) 34 O ( 0.000000, 0.000000, 0.001496) 35 O ( 0.000000, 0.000000, 0.001036) 36 O ( 0.000000, 0.000000, 0.001061) 37 O ( 0.000000, 0.000000, 0.035717) 38 O ( 0.000000, 0.000000, -0.008468) 39 O ( 0.000000, 0.000000, 0.000688) 40 O ( 0.000000, 0.000000, 0.000665) 41 O ( 0.000000, 0.000000, 0.188888) 42 O ( 0.000000, 0.000000, -0.016871) 43 O ( 0.000000, 0.000000, -0.016284) 44 O ( 0.000000, 0.000000, -0.009358) 45 O ( 0.000000, 0.000000, -0.004210) 46 O ( 0.000000, 0.000000, -0.133254) 47 Ru ( 0.000000, 0.000000, -0.051340) 48 Ru ( 0.000000, 0.000000, 0.568824) 49 Ru ( 0.000000, 0.000000, -0.012876) 50 Ru ( 0.000000, 0.000000, -0.028484) 51 Ru ( 0.000000, 0.000000, 0.099841) 52 Ru ( 0.000000, 0.000000, -0.203738) 53 Ru ( 0.000000, 0.000000, 0.008072) 54 Ru ( 0.000000, 0.000000, -0.895507) 55 Ru ( 0.000000, 0.000000, -0.061791) 56 Ru ( 0.000000, 0.000000, -0.564580) 57 Ru ( 0.000000, 0.000000, -0.008368) 58 Ru ( 0.000000, 0.000000, -0.038371) 59 Ru ( 0.000000, 0.000000, 0.115225) 60 Ru ( 0.000000, 0.000000, 0.052268) 61 Ru ( 0.000000, 0.000000, 0.370015) 62 Ru ( 0.000000, 0.000000, -0.598453) 63 Ru ( 0.000000, 0.000000, 0.038416) 64 Ru ( 0.000000, 0.000000, -0.023208) 65 Ru ( 0.000000, 0.000000, -0.100963) 66 Ru ( 0.000000, 0.000000, 0.050001) 67 Ru ( 0.000000, 0.000000, -0.636222) 68 O ( 0.000000, 0.000000, -0.039257) 69 O ( 0.000000, 0.000000, 0.014351) 70 Ni ( 0.000000, 0.000000, 0.600002) 71 Ni ( 0.000000, 0.000000, 0.444268) 72 Ni ( 0.000000, 0.000000, 1.014932) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.017992 Potential: -538.931336 External: +0.000000 XC: -383.951362 Entropy (-ST): -1.717556 Local: +23.745476 -------------------------- Free energy: -513.836787 Extrapolated: -512.978009 Dipole-layer corrected work functions: 5.667246, 6.652827 eV Spin contamination: 4.264061 electrons Fermi level: -6.16004 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25440 0.23995 -6.27035 0.25028 0 338 -6.15333 0.16108 -6.20959 0.20714 0 339 -6.12389 0.13687 -6.17395 0.17825 0 340 -6.10094 0.11880 -6.12971 0.14159 1 337 -6.21933 0.21468 -6.22683 0.22035 1 338 -6.16892 0.17407 -6.18395 0.18650 1 339 -6.13137 0.14294 -6.14229 0.15192 1 340 -6.09577 0.11488 -6.11300 0.12818 No gap Forces in eV/Ang: 0 O -0.00025 0.02619 -0.37971 1 O 0.00019 0.04085 0.46818 2 O -0.51539 -0.00252 -0.66951 3 O 0.51561 -0.00253 -0.66954 4 O 0.00140 -0.00103 -0.11935 5 O -0.00171 0.03414 0.57613 6 O -0.02023 0.00129 -0.06246 7 O 0.01997 0.00111 -0.06368 8 O -0.00256 0.00485 0.02657 9 O -0.00545 0.02054 -0.03972 10 O 0.01461 -0.00704 -0.01571 11 O -0.00827 -0.00729 -0.02370 12 O 0.01981 0.04937 -0.04231 13 O -0.00078 -0.03048 0.02761 14 O -0.00030 -0.02157 -0.37300 15 O 0.00039 -0.03198 0.42691 16 O -0.46402 0.01559 -0.66810 17 O 0.46400 0.01568 -0.66804 18 O 0.00131 -0.05170 -0.19690 19 O -0.00185 -0.10325 0.55158 20 O -0.04827 -0.00025 -0.02615 21 O 0.04830 -0.00074 -0.02733 22 O 0.00144 0.00361 -0.04628 23 O 0.00364 0.00708 -0.13254 24 O 0.01317 0.01712 -0.01322 25 O -0.01928 0.02187 -0.01262 26 O 0.00853 -0.02901 0.00070 27 O -0.08812 0.03668 -0.02609 28 O 0.08178 0.04109 -0.03723 29 O 0.00001 -0.00899 -0.31860 30 O 0.00002 -0.01523 0.45980 31 O -0.47385 -0.01203 -0.67358 32 O 0.47387 -0.01213 -0.67345 33 O 0.00107 0.00332 -0.13461 34 O -0.00253 0.05425 0.55169 35 O -0.00304 -0.01138 -0.06003 36 O 0.00296 -0.01067 -0.06106 37 O -0.00141 -0.00898 -0.04753 38 O -0.00045 0.01996 0.18987 39 O 0.00120 -0.02243 -0.01557 40 O 0.00090 -0.02031 -0.01319 41 O -0.00354 0.02392 0.01189 42 O -0.06198 0.00477 0.02352 43 O 0.02655 0.01459 0.00998 44 O 0.00004 0.01392 1.40236 45 O 0.00001 -0.02271 1.40040 46 O 0.00009 0.01529 1.35717 47 Ru -0.00002 0.00712 1.67267 48 Ru -0.00043 0.01235 -2.40404 49 Ru -0.00059 -0.04114 0.10384 50 Ru 0.00069 0.02539 -0.22497 51 Ru -0.00202 0.02685 0.03005 52 Ru -0.00190 0.06901 0.18391 53 Ru 0.04434 0.10369 -0.10942 54 Ru 0.00536 -0.00094 0.05339 55 Ru -0.00001 -0.00875 1.66700 56 Ru -0.00014 -0.01712 -2.34557 57 Ru -0.00113 -0.01607 0.23218 58 Ru 0.00103 -0.01626 -0.29640 59 Ru 0.00195 0.00188 0.02686 60 Ru 0.00371 -0.07432 0.17678 61 Ru 0.00004 -0.00110 1.62286 62 Ru -0.00015 0.00136 -2.40114 63 Ru -0.00001 0.07616 0.23790 64 Ru 0.00091 -0.00806 -0.28519 65 Ru 0.00304 0.00740 0.09315 66 Ru 0.00236 0.00235 0.07299 67 Ru 0.01740 -0.12027 -0.10456 68 O -0.00344 0.01060 0.11851 69 O -0.02668 -0.06316 -0.00340 70 Ni 0.00680 0.01731 0.00684 71 Ni -0.00741 -0.03856 0.01114 72 Ni 0.00887 0.03608 0.03949 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197374 0.009616 20.153556 ( 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 -0.001688 0.001093 23.386658 ( 0.0000, 0.0000, 0.0000) 9 O 3.195545 -0.000244 22.720360 ( 0.0000, 0.0000, 0.0000) 10 O 1.231755 1.545226 21.439346 ( 0.0000, 0.0000, 0.0000) 11 O 5.161921 1.545219 21.439195 ( 0.0000, 0.0000, 0.0000) 12 O -0.016714 0.102674 25.885540 ( 0.0000, 0.0000, 0.0000) 13 O 4.397991 1.533913 24.723522 ( 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 3.197247 3.078116 20.161309 ( 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 -0.001268 3.114831 23.389010 ( 0.0000, 0.0000, 0.0000) 23 O 3.196074 3.099009 22.582099 ( 0.0000, 0.0000, 0.0000) 24 O 1.243000 4.652747 21.398410 ( 0.0000, 0.0000, 0.0000) 25 O 5.149911 4.652728 21.397906 ( 0.0000, 0.0000, 0.0000) 26 O -0.018187 3.010115 25.880914 ( 0.0000, 0.0000, 0.0000) 27 O 4.405464 4.691848 24.762804 ( 0.0000, 0.0000, 0.0000) 28 O 1.982460 4.689837 24.765274 ( 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 3.197195 6.221616 20.151380 ( 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 -0.000095 6.221752 23.324234 ( 0.0000, 0.0000, 0.0000) 38 O 3.195141 6.213115 22.627559 ( 0.0000, 0.0000, 0.0000) 39 O 1.248489 7.781355 21.416621 ( 0.0000, 0.0000, 0.0000) 40 O 5.144767 7.781304 21.416515 ( 0.0000, 0.0000, 0.0000) 41 O -0.001684 6.243846 25.767148 ( 0.0000, 0.0000, 0.0000) 42 O 4.401384 7.746003 24.717020 ( 0.0000, 0.0000, 0.0000) 43 O 1.985483 7.747533 24.719642 ( 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 -0.000983 -0.010618 21.469496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196845 1.518310 21.455118 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192311 -0.001904 25.003336 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006918 1.560648 24.810762 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001024 3.109896 21.468950 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196403 4.643143 21.376100 ( 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 -0.001309 6.213262 21.458638 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196444 7.817372 21.430675 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193646 6.181420 24.478347 ( 0.0000, 0.0000, 0.0000) 68 O 3.194987 -0.018883 26.686711 ( 0.0000, 0.0000, 0.0000) 69 O 1.982769 1.534462 24.729917 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004289 7.747919 24.640081 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003716 4.732713 24.638410 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192485 3.127582 24.532506 ( 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 16:48:54 -3.02 +inf -513.260762 3 1 -0.1036 iter: 2 16:49:54 -2.09 -2.40 -545.345158 3 1 +0.4894 iter: 3 16:50:54 -2.11 -1.38 -512.924993 4 1 +0.3645 iter: 4 16:51:54 -2.96 -2.54 -512.954621 3 1 -0.1607 iter: 5 16:52:54 -3.38 -3.04 -512.980340 3 1 -0.3752 iter: 6 16:53:54 -3.66 -3.16 -512.984586 3 1 -0.4117 iter: 7 16:54:53 -3.96 -3.32 -512.988247 3 1 -0.3810 iter: 8 16:55:53 -4.50 -3.09 -512.981586 3 1 -0.3721 iter: 9 16:56:53 -4.83 -3.58 -512.983559 2 1 -0.3666 iter: 10 16:57:53 -5.09 -3.53 -512.983608 2 1 -0.3745 iter: 11 16:58:52 -5.41 -3.49 -512.983740 2 1 -0.3612 iter: 12 16:59:52 -5.40 -3.58 -512.992101 3 1 -0.3153 iter: 13 17:00:51 -5.18 -3.12 -512.984202 2 1 -0.3054 iter: 14 17:01:50 -5.65 -3.43 -512.985417 2 1 -0.2904 iter: 15 17:02:48 -5.50 -3.37 -512.982004 3 1 -0.3046 iter: 16 17:03:46 -5.44 -3.62 -512.982631 2 1 -0.3273 iter: 17 17:04:45 -5.56 -3.50 -512.982185 2 1 -0.3436 iter: 18 17:05:44 -5.55 -3.77 -512.982445 2 1 -0.3523 iter: 19 17:06:43 -5.59 -3.74 -512.982807 2 1 -0.3775 iter: 20 17:07:42 -5.55 -3.63 -512.983342 2 1 -0.3947 iter: 21 17:08:42 -5.65 -3.69 -512.983959 2 1 -0.4128 iter: 22 17:09:42 -5.68 -3.63 -512.984128 2 1 -0.4280 iter: 23 17:10:42 -5.60 -3.65 -512.983612 3 1 -0.4273 iter: 24 17:11:42 -5.51 -3.92 -512.984589 2 1 -0.4184 iter: 25 17:12:42 -5.44 -3.43 -512.983507 2 1 -0.4311 iter: 26 17:13:42 -5.28 -3.70 -512.985995 2 1 -0.4499 iter: 27 17:14:42 -5.04 -3.44 -512.983758 3 1 -0.4425 iter: 28 17:15:42 -4.89 -3.54 -512.982545 3 1 -0.4318 iter: 29 17:16:42 -5.17 -3.73 -512.983007 2 1 -0.4070 iter: 30 17:17:42 -5.50 -3.71 -512.982292 2 1 -0.4007 iter: 31 17:18:42 -5.65 -4.15 -512.982544 2 1 -0.3894 iter: 32 17:19:42 -6.03 -4.18 -512.982345 2 1 -0.3854 iter: 33 17:20:42 -6.33 -4.33 -512.982420 2 1 -0.3862 iter: 34 17:21:42 -7.03 -4.27 -512.982443 2 1 -0.3864 iter: 35 17:22:42 -6.98 -4.46 -512.982418 2 1 -0.3880 iter: 36 17:23:41 -7.34 -4.59 -512.982470 2 1 -0.3861 iter: 37 17:24:39 -7.48 -4.63 -512.982399 2 1 -0.3880 Converged after 37 iterations. Dipole moment: (-56.082947, -53.841106, -0.323823) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.383971) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003379) 1 O ( 0.000000, 0.000000, -0.005423) 2 O ( 0.000000, 0.000000, -0.002593) 3 O ( 0.000000, 0.000000, -0.002591) 4 O ( 0.000000, 0.000000, -0.012148) 5 O ( 0.000000, 0.000000, -0.008457) 6 O ( 0.000000, 0.000000, -0.001283) 7 O ( 0.000000, 0.000000, -0.001270) 8 O ( 0.000000, 0.000000, 0.030264) 9 O ( 0.000000, 0.000000, -0.004314) 10 O ( 0.000000, 0.000000, 0.001946) 11 O ( 0.000000, 0.000000, 0.001827) 12 O ( 0.000000, 0.000000, -0.201649) 13 O ( 0.000000, 0.000000, 0.014036) 14 O ( 0.000000, 0.000000, 0.002616) 15 O ( 0.000000, 0.000000, -0.006612) 16 O ( 0.000000, 0.000000, 0.008896) 17 O ( 0.000000, 0.000000, 0.008896) 18 O ( 0.000000, 0.000000, -0.007681) 19 O ( 0.000000, 0.000000, -0.008313) 20 O ( 0.000000, 0.000000, 0.000382) 21 O ( 0.000000, 0.000000, 0.000398) 22 O ( 0.000000, 0.000000, 0.029957) 23 O ( 0.000000, 0.000000, 0.057775) 24 O ( 0.000000, 0.000000, -0.001698) 25 O ( 0.000000, 0.000000, -0.001728) 26 O ( 0.000000, 0.000000, -0.157685) 27 O ( 0.000000, 0.000000, -0.029726) 28 O ( 0.000000, 0.000000, -0.029265) 29 O ( 0.000000, 0.000000, 0.008495) 30 O ( 0.000000, 0.000000, -0.009100) 31 O ( 0.000000, 0.000000, 0.009292) 32 O ( 0.000000, 0.000000, 0.009290) 33 O ( 0.000000, 0.000000, -0.006076) 34 O ( 0.000000, 0.000000, 0.001498) 35 O ( 0.000000, 0.000000, 0.001038) 36 O ( 0.000000, 0.000000, 0.001056) 37 O ( 0.000000, 0.000000, 0.035968) 38 O ( 0.000000, 0.000000, -0.008718) 39 O ( 0.000000, 0.000000, 0.000688) 40 O ( 0.000000, 0.000000, 0.000682) 41 O ( 0.000000, 0.000000, 0.195162) 42 O ( 0.000000, 0.000000, -0.016241) 43 O ( 0.000000, 0.000000, -0.015639) 44 O ( 0.000000, 0.000000, -0.009392) 45 O ( 0.000000, 0.000000, -0.004183) 46 O ( 0.000000, 0.000000, -0.132795) 47 Ru ( 0.000000, 0.000000, -0.049400) 48 Ru ( 0.000000, 0.000000, 0.563194) 49 Ru ( 0.000000, 0.000000, -0.012749) 50 Ru ( 0.000000, 0.000000, -0.028453) 51 Ru ( 0.000000, 0.000000, 0.098897) 52 Ru ( 0.000000, 0.000000, -0.205668) 53 Ru ( 0.000000, 0.000000, 0.006237) 54 Ru ( 0.000000, 0.000000, -0.890994) 55 Ru ( 0.000000, 0.000000, -0.060021) 56 Ru ( 0.000000, 0.000000, -0.560046) 57 Ru ( 0.000000, 0.000000, -0.008373) 58 Ru ( 0.000000, 0.000000, -0.038179) 59 Ru ( 0.000000, 0.000000, 0.114056) 60 Ru ( 0.000000, 0.000000, 0.052335) 61 Ru ( 0.000000, 0.000000, 0.364742) 62 Ru ( 0.000000, 0.000000, -0.594657) 63 Ru ( 0.000000, 0.000000, 0.037682) 64 Ru ( 0.000000, 0.000000, -0.023003) 65 Ru ( 0.000000, 0.000000, -0.099842) 66 Ru ( 0.000000, 0.000000, 0.049725) 67 Ru ( 0.000000, 0.000000, -0.630732) 68 O ( 0.000000, 0.000000, -0.040784) 69 O ( 0.000000, 0.000000, 0.014066) 70 Ni ( 0.000000, 0.000000, 0.601256) 71 Ni ( 0.000000, 0.000000, 0.445416) 72 Ni ( 0.000000, 0.000000, 1.012123) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.038294 Potential: -539.790186 External: +0.000000 XC: -384.116263 Entropy (-ST): -1.716979 Local: +23.744245 -------------------------- Free energy: -513.840889 Extrapolated: -512.982399 Dipole-layer corrected work functions: 5.667260, 6.649710 eV Spin contamination: 4.252752 electrons Fermi level: -6.15848 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25241 0.23965 -6.26774 0.24962 0 338 -6.15236 0.16156 -6.20829 0.20733 0 339 -6.12160 0.13628 -6.17203 0.17794 0 340 -6.10222 0.12098 -6.12757 0.14111 1 337 -6.21814 0.21496 -6.22494 0.22009 1 338 -6.16696 0.17373 -6.18176 0.18598 1 339 -6.13097 0.14388 -6.13994 0.15126 1 340 -6.09345 0.11430 -6.11125 0.12802 No gap Forces in eV/Ang: 0 O -0.00031 0.02704 -0.38282 1 O 0.00009 0.04068 0.46498 2 O -0.51562 -0.00235 -0.66839 3 O 0.51576 -0.00238 -0.66841 4 O 0.00030 -0.00765 -0.02605 5 O -0.00144 0.03595 0.57758 6 O -0.01560 -0.00151 -0.07377 7 O 0.01543 -0.00161 -0.07466 8 O 0.00040 0.00679 -0.00268 9 O -0.00292 0.01144 -0.01247 10 O 0.00546 -0.00366 -0.00954 11 O -0.00231 -0.00394 -0.00911 12 O 0.02208 0.01272 -0.00747 13 O -0.00004 -0.00656 0.02112 14 O -0.00028 -0.02176 -0.37633 15 O 0.00033 -0.03331 0.42402 16 O -0.46432 0.01522 -0.66707 17 O 0.46436 0.01529 -0.66702 18 O 0.00066 -0.00171 -0.04510 19 O -0.00180 -0.10350 0.54382 20 O -0.04495 -0.00039 -0.03361 21 O 0.04489 -0.00076 -0.03476 22 O -0.00059 -0.00126 -0.02027 23 O 0.00003 -0.00248 -0.03305 24 O 0.00165 0.00070 0.00257 25 O -0.00215 -0.00119 0.00479 26 O 0.01648 -0.00549 0.00421 27 O -0.01990 0.00882 0.00365 28 O 0.01579 0.01347 -0.00570 29 O -0.00006 -0.00831 -0.32202 30 O 0.00004 -0.01480 0.45508 31 O -0.47455 -0.01169 -0.67251 32 O 0.47461 -0.01179 -0.67241 33 O 0.00096 0.00669 -0.02011 34 O -0.00195 0.05660 0.54430 35 O -0.00034 -0.01078 -0.06666 36 O 0.00021 -0.01018 -0.06775 37 O -0.00032 -0.00769 -0.01892 38 O 0.00164 0.00171 0.04112 39 O -0.00152 -0.00563 0.00171 40 O 0.00128 -0.00390 0.00227 41 O -0.00437 0.00060 0.00295 42 O -0.01615 0.00121 0.01254 43 O 0.00361 0.00264 0.00301 44 O 0.00006 0.01382 1.40689 45 O -0.00000 -0.02325 1.40464 46 O 0.00010 0.01599 1.36094 47 Ru -0.00002 0.00690 1.67375 48 Ru -0.00032 0.01403 -2.40900 49 Ru -0.00016 -0.03604 0.09049 50 Ru 0.00045 0.02137 -0.22396 51 Ru 0.00073 0.00476 -0.00729 52 Ru 0.00110 0.01717 0.01963 53 Ru 0.00541 0.03504 -0.00161 54 Ru 0.00316 0.00274 0.00147 55 Ru -0.00001 -0.00847 1.66788 56 Ru -0.00022 -0.01729 -2.35247 57 Ru -0.00083 -0.01872 0.19032 58 Ru 0.00119 -0.01128 -0.29857 59 Ru 0.00128 -0.00466 0.00791 60 Ru 0.00121 -0.02262 0.03794 61 Ru -0.00001 -0.00123 1.62564 62 Ru -0.00020 0.00052 -2.40433 63 Ru 0.00003 0.07343 0.20579 64 Ru 0.00119 -0.01037 -0.28205 65 Ru -0.00018 -0.00164 0.01100 66 Ru 0.00011 0.00729 0.01877 67 Ru 0.00079 -0.02339 -0.00602 68 O -0.00112 0.00888 0.03161 69 O -0.00805 -0.01194 0.00307 70 Ni -0.00122 0.00214 0.00418 71 Ni -0.00380 -0.01130 0.00496 72 Ni 0.00150 0.00828 0.01092 Writing to Ni-ACD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.368 7.367 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 468.143 468.143 0.7% | Hamiltonian: 19.398 0.012 0.0% | Atomic: 0.015 0.015 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.019 0.019 0.0% | Communicate: 9.130 9.130 0.0% | Hartree integrate/restrict: 0.187 0.187 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.022 1.732 0.0% | Communicate bwd 0: 0.661 0.661 0.0% | Communicate bwd 1: 0.751 0.751 0.0% | Communicate fwd 0: 0.518 0.518 0.0% | Communicate fwd 1: 0.818 0.818 0.0% | fft: 0.259 0.259 0.0% | fft2: 0.283 0.283 0.0% | XC 3D grid: 4.996 4.996 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 51.184 4.198 0.0% | LCAO eigensolver: 24.469 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.633 7.633 0.0% | Orbital Layouts: 16.735 16.735 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.078 0.078 0.0% | LCAO to grid: 18.977 18.977 0.0% | Set positions (LCAO WFS): 3.540 2.793 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.413 0.413 0.0% | mktci: 0.329 0.329 0.0% | Redistribute: 0.043 0.043 0.0% | SCF-cycle: 61796.161 442.904 0.7% | Davidson: 60376.418 11027.205 17.3% |------| Apply hamiltonian: 1478.581 1478.581 2.3% || Subspace diag: 8568.352 0.644 0.0% | calc_h_matrix: 3505.986 2295.687 3.6% || Apply hamiltonian: 1210.299 1210.299 1.9% || diagonalize: 534.986 534.986 0.8% | rotate_psi: 4526.736 4526.736 7.1% |--| calc. matrices: 24401.878 16683.654 26.1% |---------| Apply hamiltonian: 7718.224 7718.224 12.1% |----| diagonalize: 5890.956 5890.956 9.2% |---| rotate_psi: 9009.446 9009.446 14.1% |-----| Density: 139.819 0.035 0.0% | Atomic density matrices: 20.018 20.018 0.0% | Mix: 7.778 7.778 0.0% | Multipole moments: 1.208 1.208 0.0% | Pseudo density: 110.780 110.750 0.2% | Symmetrize density: 0.029 0.029 0.0% | Hamiltonian: 651.714 0.431 0.0% | Atomic: 0.559 0.550 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.654 0.654 0.0% | Communicate: 307.915 307.915 0.5% | Hartree integrate/restrict: 6.659 6.659 0.0% | Poisson: 165.260 59.568 0.1% | Communicate bwd 0: 22.537 22.537 0.0% | Communicate bwd 1: 23.761 23.761 0.0% | Communicate fwd 0: 17.683 17.683 0.0% | Communicate fwd 1: 23.288 23.288 0.0% | fft: 8.806 8.806 0.0% | fft2: 9.617 9.617 0.0% | XC 3D grid: 169.720 169.720 0.3% | vbar: 0.516 0.516 0.0% | Orthonormalize: 185.307 0.035 0.0% | calc_s_matrix: 31.988 31.988 0.1% | inverse-cholesky: 87.005 87.005 0.1% | projections: 0.006 0.006 0.0% | rotate_psi_s: 66.273 66.273 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1536.011 1536.011 2.4% || ------------------------------------------------------------------- Total: 63878.310 100.0% Memory usage: 498.43 MiB Date: Tue Jun 14 17:24:56 2022