___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node486.cluster Date: Thu Oct 6 23:54:07 2022 Arch: x86_64 Pid: 22038 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: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} 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 Using partial waves for O as LCAO basis 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 Using partial waves for Ru as LCAO basis 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 Using partial waves for Ni as LCAO basis Reference energy: -2810497.861378 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 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: 1e-06 eV^2 Maximum number of iterations: 800 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: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.15 MiB Calculator: 227.88 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 219.48 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 501 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set ORu O O Ni ONi O O O O Ni Ru O Ru OOu O O Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197680 -0.001342 20.153081 ( 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 -0.003393 -0.005256 23.377048 ( 0.0000, 0.0000, 0.0000) 9 O 3.197926 -0.002074 22.753961 ( 0.0000, 0.0000, 0.0000) 10 O 1.241844 1.538308 21.419015 ( 0.0000, 0.0000, 0.0000) 11 O 5.153331 1.538447 21.418328 ( 0.0000, 0.0000, 0.0000) 12 O -0.002366 0.000479 25.761110 ( 0.0000, 0.0000, 0.0000) 13 O 4.405294 1.583710 24.694936 ( 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 3.197760 3.099513 20.161652 ( 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 -0.003304 3.063160 23.363346 ( 0.0000, 0.0000, 0.0000) 23 O 3.197919 3.103850 22.585627 ( 0.0000, 0.0000, 0.0000) 24 O 1.240404 4.660454 21.414142 ( 0.0000, 0.0000, 0.0000) 25 O 5.154813 4.660614 21.413799 ( 0.0000, 0.0000, 0.0000) 26 O -0.003630 2.998364 25.897172 ( 0.0000, 0.0000, 0.0000) 27 O 4.394465 4.661820 24.821062 ( 0.0000, 0.0000, 0.0000) 28 O 1.996703 4.661099 24.819837 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197573 6.222870 20.161520 ( 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 -0.001944 6.263422 23.364052 ( 0.0000, 0.0000, 0.0000) 38 O 3.197324 6.220107 22.587159 ( 0.0000, 0.0000, 0.0000) 39 O 1.241697 7.783461 21.415507 ( 0.0000, 0.0000, 0.0000) 40 O 5.153357 7.783304 21.414886 ( 0.0000, 0.0000, 0.0000) 41 O -0.000812 6.324063 25.896911 ( 0.0000, 0.0000, 0.0000) 42 O 4.404600 7.742907 24.706451 ( 0.0000, 0.0000, 0.0000) 43 O 1.986794 7.742440 24.704577 ( 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 -0.000366 -0.002445 21.436766 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197645 1.517799 21.456374 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194737 0.000194 24.924980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002647 1.618461 24.739328 ( 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 -0.000179 3.099770 21.445815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197613 4.661550 21.413214 ( 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 -0.000229 6.222530 21.446794 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197458 7.803934 21.455646 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001701 7.707942 24.743584 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195800 6.148013 24.550959 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195398 3.176766 24.546077 ( 0.0000, 0.0000, 1.1000) 70 O 1.983275 1.585626 24.686465 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002342 4.660744 24.677976 ( 0.0000, 0.0000, 1.1000) 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 23:55:30 +0.74 +inf -636.397053 4 1 +0.1390 iter: 2 23:56:30 -0.30 -1.00 -610.867777 33 1 +0.2324 iter: 3 23:57:31 -0.35 -1.03 -741.729973 34 1 +0.0776 iter: 4 23:58:31 -0.68 -0.95 -556.795406 39 1 +0.1565 iter: 5 23:59:30 -0.58 -1.14 -529.101043 36 1 +0.2832 iter: 6 00:00:30 -0.88 -1.30 -518.748153 4 1 +0.1907 iter: 7 00:01:30 -0.97 -1.36 -531.144597 4 1 +0.0814 iter: 8 00:02:30 -1.24 -1.30 -528.274458 4 1 +0.1943 iter: 9 00:03:30 -1.79 -1.33 -510.721609 4 1 +0.0700 iter: 10 00:04:28 -2.36 -1.48 -509.180847 4 1 +0.0712 iter: 11 00:05:29 -2.33 -1.50 -508.563164 3 1 +0.0879 iter: 12 00:06:29 -2.92 -1.52 -507.928450 3 1 +0.0859 iter: 13 00:07:29 -2.75 -1.53 -507.410149 4 1 +0.0978 iter: 14 00:08:29 -2.07 -1.57 -506.908099 29 1 +0.1688 iter: 15 00:09:29 -2.45 -1.66 -507.712606 4 1 +0.0670 iter: 16 00:10:29 -2.50 -1.65 -507.019200 3 1 +0.1788 iter: 17 00:11:29 -2.40 -1.71 -507.298032 3 1 +0.1901 iter: 18 00:12:29 -2.36 -1.81 -507.784475 3 1 +0.2027 iter: 19 00:13:29 -2.38 -1.88 -514.841653 3 1 +0.1159 iter: 20 00:14:29 -2.33 -1.62 -507.546509 3 1 +0.2821 iter: 21 00:15:28 -2.64 -2.04 -507.586554 3 1 +0.3308 iter: 22 00:16:29 -2.97 -2.06 -507.389592 3 1 +0.2919 iter: 23 00:17:29 -2.70 -2.14 -507.669330 3 1 +0.3771 iter: 24 00:18:29 -2.58 -2.06 -507.104540 3 1 +0.4366 iter: 25 00:19:29 -3.43 -2.31 -507.088148 3 1 +0.6203 iter: 26 00:20:29 -3.12 -2.30 -507.047117 3 1 +0.4516 iter: 27 00:21:28 -3.11 -2.35 -506.984467 3 1 +0.5860 iter: 28 00:22:28 -3.32 -2.42 -506.960356 3 1 +0.3012 iter: 29 00:23:28 -3.42 -2.46 -506.989375 3 1 +0.2886 iter: 30 00:24:29 -3.81 -2.39 -506.885700 3 1 +0.4639 iter: 31 00:25:28 -3.82 -2.62 -506.872267 3 1 +0.3548 iter: 32 00:26:28 -3.68 -2.68 -506.864575 3 1 +0.5377 iter: 33 00:27:29 -3.84 -2.79 -506.958782 3 1 +0.0330 iter: 34 00:28:29 -3.91 -2.53 -506.859330 3 1 +0.1564 iter: 35 00:29:29 -3.86 -2.87 -506.863087 3 1 +0.0397 iter: 36 00:30:29 -4.05 -2.87 -506.868898 3 1 +0.1487 iter: 37 00:31:29 -3.97 -2.87 -506.857204 3 1 -0.2748 iter: 38 00:32:31 -3.95 -3.04 -506.857349 3 1 -0.3082 iter: 39 00:33:31 -4.35 -3.12 -506.864587 3 1 -0.3454 iter: 40 00:34:31 -4.63 -2.90 -506.857165 3 1 -0.4812 iter: 41 00:35:31 -4.67 -3.22 -506.850746 3 1 -0.3204 iter: 42 00:36:31 -4.50 -3.27 -506.843436 3 1 +0.0604 iter: 43 00:37:30 -4.78 -3.35 -506.845617 3 1 +0.0298 iter: 44 00:38:29 -4.98 -3.33 -506.842096 2 1 +0.1502 iter: 45 00:39:29 -5.28 -3.41 -506.842513 3 1 +0.2177 iter: 46 00:40:29 -5.26 -3.45 -506.842299 3 1 -0.0007 iter: 47 00:41:29 -5.83 -3.48 -506.841680 2 1 -0.0239 iter: 48 00:42:29 -5.94 -3.46 -506.842620 2 1 -0.0381 iter: 49 00:43:28 -5.80 -3.50 -506.842380 3 1 -0.0320 iter: 50 00:44:28 -5.82 -3.58 -506.841994 3 1 -0.0107 iter: 51 00:45:29 -5.76 -3.65 -506.842531 3 1 +0.0144 iter: 52 00:46:34 -5.73 -3.64 -506.841396 3 1 -0.0338 iter: 53 00:47:34 -5.97 -3.79 -506.841552 3 1 -0.0107 iter: 54 00:48:34 -5.86 -3.91 -506.841650 3 1 -0.0763 iter: 55 00:49:34 -5.83 -4.05 -506.841602 3 1 -0.0678 iter: 56 00:50:34 -5.98 -3.98 -506.842030 2 1 -0.1227 iter: 57 00:51:34 -6.19 -4.01 -506.842313 2 1 -0.1400 Converged after 57 iterations. Dipole moment: (-58.515373, -43.553427, -0.079930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.083229) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000066) 2 O ( 0.000000, 0.000000, 0.000033) 3 O ( 0.000000, 0.000000, 0.000033) 4 O ( 0.000000, 0.000000, -0.000402) 5 O ( 0.000000, 0.000000, 0.000013) 6 O ( 0.000000, 0.000000, 0.000027) 7 O ( 0.000000, 0.000000, 0.000027) 8 O ( 0.000000, 0.000000, -0.000245) 9 O ( 0.000000, 0.000000, -0.000439) 10 O ( 0.000000, 0.000000, -0.000074) 11 O ( 0.000000, 0.000000, -0.000076) 12 O ( 0.000000, 0.000000, 0.000609) 13 O ( 0.000000, 0.000000, -0.000384) 14 O ( 0.000000, 0.000000, -0.000011) 15 O ( 0.000000, 0.000000, -0.000172) 16 O ( 0.000000, 0.000000, 0.000005) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, -0.000091) 19 O ( 0.000000, 0.000000, -0.000019) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, 0.000967) 23 O ( 0.000000, 0.000000, -0.003599) 24 O ( 0.000000, 0.000000, 0.000046) 25 O ( 0.000000, 0.000000, 0.000047) 26 O ( 0.000000, 0.000000, -0.000172) 27 O ( 0.000000, 0.000000, -0.001136) 28 O ( 0.000000, 0.000000, -0.001150) 29 O ( 0.000000, 0.000000, -0.000014) 30 O ( 0.000000, 0.000000, -0.000171) 31 O ( 0.000000, 0.000000, 0.000034) 32 O ( 0.000000, 0.000000, 0.000034) 33 O ( 0.000000, 0.000000, -0.000085) 34 O ( 0.000000, 0.000000, -0.000017) 35 O ( 0.000000, 0.000000, 0.000024) 36 O ( 0.000000, 0.000000, 0.000024) 37 O ( 0.000000, 0.000000, 0.000904) 38 O ( 0.000000, 0.000000, -0.003614) 39 O ( 0.000000, 0.000000, -0.000075) 40 O ( 0.000000, 0.000000, -0.000074) 41 O ( 0.000000, 0.000000, -0.000285) 42 O ( 0.000000, 0.000000, -0.000406) 43 O ( 0.000000, 0.000000, -0.000365) 44 O ( 0.000000, 0.000000, -0.001075) 45 O ( 0.000000, 0.000000, -0.000021) 46 O ( 0.000000, 0.000000, -0.000034) 47 Ru ( 0.000000, 0.000000, 0.000931) 48 Ru ( 0.000000, 0.000000, -0.004375) 49 Ru ( 0.000000, 0.000000, 0.001502) 50 Ru ( 0.000000, 0.000000, 0.000015) 51 Ru ( 0.000000, 0.000000, -0.002430) 52 Ru ( 0.000000, 0.000000, -0.005896) 53 Ru ( 0.000000, 0.000000, 0.008012) 54 Ru ( 0.000000, 0.000000, -0.000171) 55 Ru ( 0.000000, 0.000000, -0.000163) 56 Ru ( 0.000000, 0.000000, 0.003488) 57 Ru ( 0.000000, 0.000000, 0.000319) 58 Ru ( 0.000000, 0.000000, 0.000254) 59 Ru ( 0.000000, 0.000000, -0.001241) 60 Ru ( 0.000000, 0.000000, 0.001057) 61 Ru ( 0.000000, 0.000000, -0.000131) 62 Ru ( 0.000000, 0.000000, -0.004458) 63 Ru ( 0.000000, 0.000000, 0.000292) 64 Ru ( 0.000000, 0.000000, -0.000017) 65 Ru ( 0.000000, 0.000000, -0.001186) 66 Ru ( 0.000000, 0.000000, -0.005998) 67 Ru ( 0.000000, 0.000000, -0.000756) 68 Ni ( 0.000000, 0.000000, -0.032616) 69 Ni ( 0.000000, 0.000000, -0.032828) 70 O ( 0.000000, 0.000000, -0.000420) 71 Ni ( 0.000000, 0.000000, 0.012802) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +364.156488 Potential: -517.185151 External: +0.000000 XC: -376.818990 Entropy (-ST): -0.523698 Local: +23.267189 -------------------------- Free energy: -507.104162 Extrapolated: -506.842313 Dipole-layer corrected work functions: 5.696126, 5.938627 eV Spin contamination: 0.039717 electrons Fermi level: -5.81738 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.84735 0.21517 -5.84904 0.21775 0 335 -5.82396 0.17762 -5.82593 0.18089 0 336 -5.80705 0.14952 -5.82046 0.17181 0 337 -5.76915 0.09199 -5.76769 0.09006 1 334 -5.83608 0.19748 -5.84543 0.21223 1 335 -5.81512 0.16290 -5.81812 0.16791 1 336 -5.80827 0.15153 -5.81516 0.16298 1 337 -5.77522 0.10029 -5.78317 0.11177 No gap Forces in eV/Ang: 0 O -0.00001 -0.00145 -0.28423 1 O 0.00004 0.00012 0.55438 2 O -0.46096 -0.00025 -0.70028 3 O 0.46081 -0.00030 -0.70043 4 O -0.00058 0.00035 0.11499 5 O 0.00146 -0.00236 0.31751 6 O 0.02230 0.01342 -0.04906 7 O -0.02229 0.01342 -0.04860 8 O 0.00433 0.00989 0.02591 9 O -0.00319 -0.00545 0.38523 10 O -0.02348 -0.01330 0.01376 11 O 0.01998 -0.01397 0.01122 12 O 0.00345 -0.00154 0.24741 13 O 0.24988 -0.11750 0.81579 14 O 0.00013 0.00152 -0.33432 15 O 0.00007 0.01228 0.48182 16 O -0.45106 -0.00009 -0.70538 17 O 0.45097 -0.00004 -0.70546 18 O -0.00120 -0.24625 -0.06927 19 O 0.00107 -0.13513 0.63640 20 O -0.02743 -0.00138 -0.02381 21 O 0.02731 -0.00167 -0.02352 22 O -0.00498 0.21828 -0.02048 23 O 0.00092 0.03357 0.00667 24 O 0.08316 0.00479 -0.02558 25 O -0.08339 0.00524 -0.02654 26 O -0.00128 0.47731 0.20038 27 O -0.11489 0.00242 0.18159 28 O 0.11702 0.01189 0.18424 29 O 0.00008 -0.00347 -0.33319 30 O 0.00011 -0.01147 0.48148 31 O -0.46106 0.00027 -0.70033 32 O 0.46100 0.00032 -0.70043 33 O -0.00015 0.25175 -0.07425 34 O 0.00067 0.11319 0.63953 35 O 0.02109 -0.01607 -0.04815 36 O -0.02113 -0.01590 -0.04796 37 O -0.00314 -0.22163 -0.01571 38 O 0.00320 -0.02985 0.00317 39 O -0.02363 0.02398 0.02298 40 O 0.02233 0.02349 0.02161 41 O -0.00259 -0.48385 0.20024 42 O 0.29662 0.09014 0.76940 43 O -0.28879 0.10530 0.78150 44 O 0.00011 0.00028 1.39413 45 O 0.00022 -0.00106 1.38853 46 O 0.00004 0.00206 1.38857 47 Ru 0.00008 -0.00007 1.66644 48 Ru -0.00005 0.02581 -2.40548 49 Ru -0.00005 -0.00100 0.08331 50 Ru -0.00102 0.01012 -0.33294 51 Ru -0.00064 0.00975 -0.02464 52 Ru -0.00106 0.54222 0.30995 53 Ru 0.00953 0.01825 -4.16357 54 Ru -0.00425 0.14071 -0.33397 55 Ru 0.00006 -0.00384 1.67786 56 Ru -0.00023 -0.00035 -2.37645 57 Ru 0.00015 -0.05793 0.16994 58 Ru -0.00007 0.00384 -0.36355 59 Ru -0.00150 0.21533 0.08923 60 Ru -0.00001 -0.00059 0.16598 61 Ru 0.00002 0.00365 1.67813 62 Ru 0.00001 -0.02591 -2.40563 63 Ru -0.00005 0.05094 0.16654 64 Ru -0.00042 -0.00830 -0.33104 65 Ru -0.00075 -0.21105 0.07334 66 Ru 0.00144 -0.53410 0.31655 67 Ru -0.01640 -0.14268 -0.32369 68 Ni 0.00041 -0.04042 -0.04435 69 Ni 0.00042 0.05355 -0.04304 70 O -0.25479 -0.11789 0.81581 71 Ni 0.00203 0.01496 -0.08510 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197674 -0.001339 20.154186 ( 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 -0.003351 -0.005161 23.377296 ( 0.0000, 0.0000, 0.0000) 9 O 3.197896 -0.002126 22.757662 ( 0.0000, 0.0000, 0.0000) 10 O 1.241618 1.538180 21.419147 ( 0.0000, 0.0000, 0.0000) 11 O 5.153523 1.538313 21.418436 ( 0.0000, 0.0000, 0.0000) 12 O -0.002333 0.000464 25.763487 ( 0.0000, 0.0000, 0.0000) 13 O 4.407695 1.582581 24.702773 ( 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 3.197748 3.097147 20.160986 ( 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 -0.003352 3.065257 23.363150 ( 0.0000, 0.0000, 0.0000) 23 O 3.197928 3.104173 22.585691 ( 0.0000, 0.0000, 0.0000) 24 O 1.241203 4.660500 21.413896 ( 0.0000, 0.0000, 0.0000) 25 O 5.154012 4.660664 21.413544 ( 0.0000, 0.0000, 0.0000) 26 O -0.003643 3.002949 25.899097 ( 0.0000, 0.0000, 0.0000) 27 O 4.393361 4.661843 24.822807 ( 0.0000, 0.0000, 0.0000) 28 O 1.997827 4.661213 24.821607 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197572 6.225289 20.160806 ( 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 -0.001974 6.261292 23.363901 ( 0.0000, 0.0000, 0.0000) 38 O 3.197355 6.219820 22.587189 ( 0.0000, 0.0000, 0.0000) 39 O 1.241470 7.783692 21.415728 ( 0.0000, 0.0000, 0.0000) 40 O 5.153572 7.783530 21.415094 ( 0.0000, 0.0000, 0.0000) 41 O -0.000837 6.319415 25.898835 ( 0.0000, 0.0000, 0.0000) 42 O 4.407450 7.743773 24.713842 ( 0.0000, 0.0000, 0.0000) 43 O 1.984020 7.743451 24.712085 ( 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 -0.000373 -0.002351 21.436529 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197635 1.523008 21.459351 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194829 0.000370 24.884980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002688 1.619813 24.736120 ( 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 -0.000193 3.101839 21.446672 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197613 4.661544 21.414808 ( 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 -0.000236 6.220503 21.447499 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197471 7.798803 21.458687 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001859 7.706571 24.740474 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195804 6.147625 24.550533 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195402 3.177280 24.545663 ( 0.0000, 0.0000, 1.1000) 70 O 1.980827 1.584494 24.694303 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002322 4.660888 24.677159 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:53:53 -2.13 +inf -507.956229 3 1 -0.0994 iter: 2 00:54:53 -2.20 -2.09 -523.173158 4 1 -0.0597 iter: 3 00:55:53 -2.50 -1.55 -507.419819 3 1 -0.1188 iter: 4 00:56:53 -2.99 -2.34 -507.080572 3 1 -0.1923 iter: 5 00:57:54 -3.47 -2.95 -507.060452 2 1 -0.2333 iter: 6 00:58:54 -4.43 -3.21 -507.070116 3 1 -0.2089 iter: 7 00:59:54 -4.51 -3.08 -507.059277 2 1 -0.2987 iter: 8 01:00:54 -4.73 -3.40 -507.054448 2 1 -0.0585 iter: 9 01:01:55 -4.76 -3.44 -507.053537 2 1 +0.0681 iter: 10 01:02:55 -5.19 -3.55 -507.053455 2 1 +0.0551 iter: 11 01:03:55 -5.45 -3.40 -507.054663 2 1 +0.1288 iter: 12 01:04:55 -5.43 -3.51 -507.053747 3 1 +0.1347 iter: 13 01:05:55 -5.16 -3.70 -507.053498 3 1 +0.1680 iter: 14 01:06:55 -5.30 -3.75 -507.053589 2 1 +0.2104 iter: 15 01:07:55 -5.23 -3.83 -507.052947 2 1 +0.1530 iter: 16 01:08:54 -5.55 -3.81 -507.055772 2 1 +0.2298 iter: 17 01:09:54 -5.48 -3.60 -507.053267 2 1 +0.0437 iter: 18 01:10:55 -5.86 -4.01 -507.053710 2 1 +0.0935 iter: 19 01:11:55 -5.93 -4.07 -507.053124 2 1 -0.0198 iter: 20 01:12:55 -6.22 -4.13 -507.053292 2 1 -0.0469 Converged after 20 iterations. Dipole moment: (-58.501566, -43.587125, -0.090556) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.033105) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000026) 1 O ( 0.000000, 0.000000, -0.000554) 2 O ( 0.000000, 0.000000, 0.000060) 3 O ( 0.000000, 0.000000, 0.000060) 4 O ( 0.000000, 0.000000, 0.000730) 5 O ( 0.000000, 0.000000, 0.000177) 6 O ( 0.000000, 0.000000, 0.000007) 7 O ( 0.000000, 0.000000, 0.000008) 8 O ( 0.000000, 0.000000, -0.000696) 9 O ( 0.000000, 0.000000, -0.001243) 10 O ( 0.000000, 0.000000, -0.000159) 11 O ( 0.000000, 0.000000, -0.000167) 12 O ( 0.000000, 0.000000, -0.002424) 13 O ( 0.000000, 0.000000, -0.001029) 14 O ( 0.000000, 0.000000, -0.000137) 15 O ( 0.000000, 0.000000, 0.000058) 16 O ( 0.000000, 0.000000, 0.000025) 17 O ( 0.000000, 0.000000, 0.000025) 18 O ( 0.000000, 0.000000, 0.000317) 19 O ( 0.000000, 0.000000, -0.000009) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.004549) 23 O ( 0.000000, 0.000000, 0.001849) 24 O ( 0.000000, 0.000000, -0.000068) 25 O ( 0.000000, 0.000000, -0.000073) 26 O ( 0.000000, 0.000000, 0.004213) 27 O ( 0.000000, 0.000000, -0.001323) 28 O ( 0.000000, 0.000000, -0.001336) 29 O ( 0.000000, 0.000000, -0.000139) 30 O ( 0.000000, 0.000000, 0.000050) 31 O ( 0.000000, 0.000000, 0.000062) 32 O ( 0.000000, 0.000000, 0.000062) 33 O ( 0.000000, 0.000000, 0.000312) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000008) 36 O ( 0.000000, 0.000000, 0.000009) 37 O ( 0.000000, 0.000000, -0.004559) 38 O ( 0.000000, 0.000000, 0.001888) 39 O ( 0.000000, 0.000000, -0.000161) 40 O ( 0.000000, 0.000000, -0.000166) 41 O ( 0.000000, 0.000000, 0.004147) 42 O ( 0.000000, 0.000000, -0.001053) 43 O ( 0.000000, 0.000000, -0.001012) 44 O ( 0.000000, 0.000000, 0.003047) 45 O ( 0.000000, 0.000000, -0.001916) 46 O ( 0.000000, 0.000000, -0.001865) 47 Ru ( 0.000000, 0.000000, -0.000335) 48 Ru ( 0.000000, 0.000000, 0.009279) 49 Ru ( 0.000000, 0.000000, 0.001357) 50 Ru ( 0.000000, 0.000000, 0.000684) 51 Ru ( 0.000000, 0.000000, -0.006674) 52 Ru ( 0.000000, 0.000000, 0.003173) 53 Ru ( 0.000000, 0.000000, -0.009484) 54 Ru ( 0.000000, 0.000000, 0.005303) 55 Ru ( 0.000000, 0.000000, 0.000772) 56 Ru ( 0.000000, 0.000000, -0.022608) 57 Ru ( 0.000000, 0.000000, 0.000280) 58 Ru ( 0.000000, 0.000000, -0.000507) 59 Ru ( 0.000000, 0.000000, 0.000166) 60 Ru ( 0.000000, 0.000000, 0.000915) 61 Ru ( 0.000000, 0.000000, 0.000772) 62 Ru ( 0.000000, 0.000000, 0.009618) 63 Ru ( 0.000000, 0.000000, 0.000282) 64 Ru ( 0.000000, 0.000000, 0.000661) 65 Ru ( 0.000000, 0.000000, 0.000424) 66 Ru ( 0.000000, 0.000000, 0.003069) 67 Ru ( 0.000000, 0.000000, 0.004745) 68 Ni ( 0.000000, 0.000000, 0.008944) 69 Ni ( 0.000000, 0.000000, 0.008792) 70 O ( 0.000000, 0.000000, -0.001006) 71 Ni ( 0.000000, 0.000000, -0.042877) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +364.944961 Potential: -517.957969 External: +0.000000 XC: -377.034796 Entropy (-ST): -0.521421 Local: +23.255222 -------------------------- Free energy: -507.314003 Extrapolated: -507.053292 Dipole-layer corrected work functions: 5.693642, 5.968380 eV Spin contamination: 0.104292 electrons Fermi level: -5.83101 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.86235 0.21726 -5.86478 0.22091 0 335 -5.83831 0.17881 -5.83860 0.17928 0 336 -5.82343 0.15406 -5.82252 0.15255 0 337 -5.77756 0.08520 -5.78816 0.09932 1 334 -5.85598 0.20744 -5.85400 0.20433 1 335 -5.83044 0.16572 -5.83105 0.16674 1 336 -5.82239 0.15233 -5.82875 0.16290 1 337 -5.79191 0.10463 -5.78943 0.10110 No gap Forces in eV/Ang: 0 O 0.00001 -0.00147 -0.30142 1 O 0.00004 0.00012 0.56237 2 O -0.46070 0.00038 -0.68419 3 O 0.46053 0.00035 -0.68433 4 O -0.00052 0.00117 0.17111 5 O 0.00140 -0.00225 0.32288 6 O 0.03094 0.00974 -0.06179 7 O -0.03092 0.00970 -0.06134 8 O 0.00377 0.01030 0.05457 9 O -0.00255 -0.00062 0.33335 10 O -0.01561 0.00176 0.04437 11 O 0.01228 0.00108 0.04191 12 O -0.00180 -0.00004 0.12665 13 O 0.21862 -0.06548 0.66982 14 O 0.00014 0.00022 -0.35130 15 O 0.00007 0.01041 0.50015 16 O -0.45003 -0.00008 -0.68973 17 O 0.44994 -0.00003 -0.68982 18 O -0.00118 -0.17928 -0.02186 19 O 0.00104 -0.12831 0.65002 20 O -0.02501 -0.00138 -0.02076 21 O 0.02491 -0.00166 -0.02051 22 O -0.00397 0.20585 -0.02106 23 O 0.00079 0.05835 0.08118 24 O 0.08554 0.00434 -0.02448 25 O -0.08601 0.00476 -0.02550 26 O -0.00397 0.41086 0.06789 27 O -0.10081 0.00145 0.13140 28 O 0.10375 0.01031 0.13429 29 O 0.00008 -0.00208 -0.35008 30 O 0.00011 -0.00952 0.49973 31 O -0.46074 -0.00038 -0.68426 32 O 0.46071 -0.00033 -0.68434 33 O -0.00011 0.18098 -0.02572 34 O 0.00066 0.10689 0.65232 35 O 0.02982 -0.01233 -0.06103 36 O -0.02985 -0.01219 -0.06084 37 O -0.00265 -0.20888 -0.01890 38 O 0.00269 -0.05626 0.07719 39 O -0.01593 0.00893 0.05184 40 O 0.01507 0.00856 0.05036 41 O -0.00340 -0.41346 0.07752 42 O 0.24320 0.04561 0.62487 43 O -0.23261 0.06249 0.62587 44 O 0.00006 0.00029 1.38767 45 O 0.00024 -0.00078 1.37611 46 O 0.00003 0.00176 1.37620 47 Ru 0.00009 -0.00007 1.68615 48 Ru -0.00001 0.02963 -2.39230 49 Ru -0.00004 -0.00113 0.11077 50 Ru -0.00107 0.00929 -0.33913 51 Ru -0.00053 0.00777 -0.06645 52 Ru -0.00098 0.33465 0.15898 53 Ru 0.00533 0.00124 -4.00115 54 Ru -0.00323 0.15755 -0.13643 55 Ru 0.00005 -0.00529 1.69797 56 Ru -0.00024 -0.00035 -2.36698 57 Ru 0.00012 -0.06074 0.14989 58 Ru -0.00011 0.00351 -0.36721 59 Ru -0.00133 0.14114 0.03413 60 Ru -0.00008 0.00099 0.05500 61 Ru 0.00003 0.00511 1.69821 62 Ru 0.00002 -0.02977 -2.39248 63 Ru -0.00009 0.05383 0.14620 64 Ru -0.00044 -0.00726 -0.33743 65 Ru -0.00040 -0.13554 0.02271 66 Ru 0.00125 -0.32698 0.16405 67 Ru -0.01181 -0.16168 -0.13186 68 Ni -0.00005 -0.02291 -0.05666 69 Ni 0.00018 0.03784 -0.05462 70 O -0.20932 -0.07110 0.69590 71 Ni 0.00162 0.01344 -0.04431 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197669 -0.001326 20.156002 ( 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 -0.003314 -0.005056 23.377894 ( 0.0000, 0.0000, 0.0000) 9 O 3.197871 -0.002124 22.760931 ( 0.0000, 0.0000, 0.0000) 10 O 1.241474 1.538223 21.419645 ( 0.0000, 0.0000, 0.0000) 11 O 5.153633 1.538349 21.418909 ( 0.0000, 0.0000, 0.0000) 12 O -0.002360 0.000466 25.764559 ( 0.0000, 0.0000, 0.0000) 13 O 4.409843 1.582009 24.709271 ( 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 3.197736 3.095455 20.160845 ( 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 -0.003390 3.067308 23.362937 ( 0.0000, 0.0000, 0.0000) 23 O 3.197936 3.104801 22.586633 ( 0.0000, 0.0000, 0.0000) 24 O 1.242068 4.660543 21.413651 ( 0.0000, 0.0000, 0.0000) 25 O 5.153142 4.660711 21.413289 ( 0.0000, 0.0000, 0.0000) 26 O -0.003687 3.006974 25.899559 ( 0.0000, 0.0000, 0.0000) 27 O 4.392370 4.661856 24.824045 ( 0.0000, 0.0000, 0.0000) 28 O 1.998849 4.661314 24.822875 ( 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 3.197571 6.226992 20.160628 ( 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 -0.002000 6.259211 23.363705 ( 0.0000, 0.0000, 0.0000) 38 O 3.197381 6.219210 22.588090 ( 0.0000, 0.0000, 0.0000) 39 O 1.241322 7.783756 21.416298 ( 0.0000, 0.0000, 0.0000) 40 O 5.153712 7.783591 21.415648 ( 0.0000, 0.0000, 0.0000) 41 O -0.000872 6.315371 25.899410 ( 0.0000, 0.0000, 0.0000) 42 O 4.409809 7.744157 24.719890 ( 0.0000, 0.0000, 0.0000) 43 O 1.981772 7.744009 24.718124 ( 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 -0.000378 -0.002276 21.435791 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197625 1.526029 21.460699 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194875 0.000354 24.844980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002719 1.621427 24.735077 ( 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 -0.000206 3.103135 21.446924 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197612 4.661557 21.415176 ( 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 -0.000239 6.219265 21.447643 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197484 7.795858 21.460084 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001970 7.704912 24.739467 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195803 6.147424 24.549942 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195403 3.177635 24.545094 ( 0.0000, 0.0000, 1.1000) 70 O 1.978796 1.583856 24.701107 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002307 4.661021 24.676781 ( 0.0000, 0.0000, 1.1000) 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 01:15:14 -2.18 +inf -507.616305 3 1 -0.0267 iter: 2 01:16:15 -2.57 -2.36 -513.626125 4 1 +0.0014 iter: 3 01:17:15 -2.89 -1.68 -507.251812 3 1 -0.0329 iter: 4 01:18:15 -3.61 -3.10 -507.250994 3 1 -0.0310 iter: 5 01:19:15 -4.34 -3.19 -507.244201 2 1 -0.0576 iter: 6 01:20:15 -4.66 -3.37 -507.243711 3 1 -0.0873 iter: 7 01:21:15 -5.03 -3.43 -507.242284 2 1 -0.0230 iter: 8 01:22:15 -5.02 -3.47 -507.240622 3 1 -0.0613 iter: 9 01:23:15 -4.89 -3.60 -507.241405 2 1 +0.0901 iter: 10 01:24:15 -5.28 -3.48 -507.238821 2 1 +0.1152 iter: 11 01:25:16 -5.56 -3.50 -507.238478 2 1 +0.0750 iter: 12 01:26:16 -5.29 -3.70 -507.238347 3 1 +0.0378 iter: 13 01:27:16 -5.18 -3.87 -507.238350 3 1 +0.0161 iter: 14 01:28:16 -5.43 -3.94 -507.239202 2 1 +0.0152 iter: 15 01:29:16 -5.93 -3.78 -507.237656 2 1 +0.0168 iter: 16 01:30:16 -5.84 -3.54 -507.238033 2 1 +0.0168 iter: 17 01:31:16 -6.10 -4.10 -507.238215 2 1 +0.0180 Converged after 17 iterations. Dipole moment: (-58.485365, -43.612428, -0.099895) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.017174) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000170) 2 O ( 0.000000, 0.000000, 0.000057) 3 O ( 0.000000, 0.000000, 0.000057) 4 O ( 0.000000, 0.000000, 0.000107) 5 O ( 0.000000, 0.000000, 0.000082) 6 O ( 0.000000, 0.000000, 0.000022) 7 O ( 0.000000, 0.000000, 0.000021) 8 O ( 0.000000, 0.000000, -0.000455) 9 O ( 0.000000, 0.000000, -0.000410) 10 O ( 0.000000, 0.000000, 0.000024) 11 O ( 0.000000, 0.000000, 0.000024) 12 O ( 0.000000, 0.000000, 0.000856) 13 O ( 0.000000, 0.000000, -0.000511) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000119) 16 O ( 0.000000, 0.000000, 0.000063) 17 O ( 0.000000, 0.000000, 0.000063) 18 O ( 0.000000, 0.000000, 0.000090) 19 O ( 0.000000, 0.000000, -0.000016) 20 O ( 0.000000, 0.000000, 0.000023) 21 O ( 0.000000, 0.000000, 0.000022) 22 O ( 0.000000, 0.000000, 0.001572) 23 O ( 0.000000, 0.000000, 0.000238) 24 O ( 0.000000, 0.000000, 0.000213) 25 O ( 0.000000, 0.000000, 0.000214) 26 O ( 0.000000, 0.000000, 0.000384) 27 O ( 0.000000, 0.000000, -0.000722) 28 O ( 0.000000, 0.000000, -0.000727) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000121) 31 O ( 0.000000, 0.000000, 0.000056) 32 O ( 0.000000, 0.000000, 0.000056) 33 O ( 0.000000, 0.000000, 0.000089) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, 0.000023) 36 O ( 0.000000, 0.000000, 0.000022) 37 O ( 0.000000, 0.000000, 0.001548) 38 O ( 0.000000, 0.000000, 0.000167) 39 O ( 0.000000, 0.000000, 0.000018) 40 O ( 0.000000, 0.000000, 0.000019) 41 O ( 0.000000, 0.000000, 0.000278) 42 O ( 0.000000, 0.000000, -0.000535) 43 O ( 0.000000, 0.000000, -0.000518) 44 O ( 0.000000, 0.000000, 0.000535) 45 O ( 0.000000, 0.000000, 0.000232) 46 O ( 0.000000, 0.000000, 0.000235) 47 Ru ( 0.000000, 0.000000, 0.000605) 48 Ru ( 0.000000, 0.000000, 0.001739) 49 Ru ( 0.000000, 0.000000, 0.000352) 50 Ru ( 0.000000, 0.000000, -0.000134) 51 Ru ( 0.000000, 0.000000, -0.001634) 52 Ru ( 0.000000, 0.000000, 0.000213) 53 Ru ( 0.000000, 0.000000, -0.004988) 54 Ru ( 0.000000, 0.000000, 0.001791) 55 Ru ( 0.000000, 0.000000, 0.000628) 56 Ru ( 0.000000, 0.000000, 0.000886) 57 Ru ( 0.000000, 0.000000, 0.000268) 58 Ru ( 0.000000, 0.000000, 0.000008) 59 Ru ( 0.000000, 0.000000, 0.002465) 60 Ru ( 0.000000, 0.000000, 0.000252) 61 Ru ( 0.000000, 0.000000, 0.000639) 62 Ru ( 0.000000, 0.000000, 0.001747) 63 Ru ( 0.000000, 0.000000, 0.000264) 64 Ru ( 0.000000, 0.000000, -0.000155) 65 Ru ( 0.000000, 0.000000, 0.002478) 66 Ru ( 0.000000, 0.000000, 0.000104) 67 Ru ( 0.000000, 0.000000, 0.001412) 68 Ni ( 0.000000, 0.000000, -0.004190) 69 Ni ( 0.000000, 0.000000, -0.003575) 70 O ( 0.000000, 0.000000, -0.000512) 71 Ni ( 0.000000, 0.000000, 0.011202) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +365.885736 Potential: -518.841489 External: +0.000000 XC: -377.276427 Entropy (-ST): -0.519564 Local: +23.253747 -------------------------- Free energy: -507.497997 Extrapolated: -507.238215 Dipole-layer corrected work functions: 5.692859, 5.995932 eV Spin contamination: 0.024908 electrons Fermi level: -5.84440 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.87736 0.21970 -5.87777 0.22031 0 335 -5.85159 0.17864 -5.85138 0.17829 0 336 -5.83183 0.14584 -5.83210 0.14627 0 337 -5.79796 0.09440 -5.79463 0.08996 1 334 -5.86880 0.20655 -5.86798 0.20526 1 335 -5.84463 0.16705 -5.84390 0.16584 1 336 -5.84138 0.16164 -5.84144 0.16174 1 337 -5.80224 0.10030 -5.80191 0.09983 No gap Forces in eV/Ang: 0 O 0.00002 -0.00151 -0.30208 1 O 0.00004 0.00013 0.56498 2 O -0.46325 0.00081 -0.67946 3 O 0.46307 0.00079 -0.67957 4 O -0.00049 0.00207 0.16476 5 O 0.00135 -0.00205 0.32975 6 O 0.03143 0.00625 -0.06036 7 O -0.03141 0.00619 -0.05992 8 O 0.00448 0.01161 0.06517 9 O -0.00197 -0.00028 0.36715 10 O -0.01168 0.00284 0.05949 11 O 0.00851 0.00220 0.05713 12 O -0.00404 -0.00028 0.08533 13 O 0.17300 -0.05888 0.53933 14 O 0.00014 0.00054 -0.35056 15 O 0.00008 0.00939 0.50957 16 O -0.45191 -0.00006 -0.68539 17 O 0.45181 -0.00002 -0.68549 18 O -0.00118 -0.15734 0.01504 19 O 0.00102 -0.12623 0.65968 20 O -0.02808 -0.00141 -0.01392 21 O 0.02799 -0.00168 -0.01370 22 O -0.00229 0.20898 -0.00455 23 O 0.00015 0.06000 0.08685 24 O 0.07056 0.00411 -0.02013 25 O -0.07123 0.00452 -0.02125 26 O -0.00254 0.39757 0.01980 27 O -0.08692 0.00113 0.09276 28 O 0.08878 0.00979 0.09467 29 O 0.00007 -0.00229 -0.34933 30 O 0.00010 -0.00849 0.50907 31 O -0.46325 -0.00082 -0.67953 32 O 0.46324 -0.00077 -0.67960 33 O -0.00017 0.15643 0.01195 34 O 0.00064 0.10524 0.66187 35 O 0.03033 -0.00879 -0.05959 36 O -0.03035 -0.00867 -0.05940 37 O -0.00212 -0.21326 -0.00378 38 O 0.00250 -0.05790 0.08257 39 O -0.01093 0.00706 0.06636 40 O 0.01022 0.00663 0.06474 41 O -0.00229 -0.39191 0.03096 42 O 0.17613 0.03885 0.51975 43 O -0.16717 0.05054 0.51478 44 O 0.00002 0.00033 1.39737 45 O 0.00024 -0.00151 1.38525 46 O 0.00004 0.00246 1.38533 47 Ru 0.00010 -0.00006 1.68921 48 Ru 0.00003 0.03086 -2.38255 49 Ru -0.00002 -0.00127 0.14702 50 Ru -0.00109 0.00888 -0.33405 51 Ru -0.00035 0.00671 -0.06857 52 Ru -0.00095 0.27432 0.07016 53 Ru 0.00622 -0.00322 -3.67736 54 Ru -0.00163 0.12831 -0.02619 55 Ru 0.00005 -0.00620 1.70064 56 Ru -0.00026 -0.00035 -2.35726 57 Ru 0.00008 -0.06683 0.14525 58 Ru -0.00011 0.00317 -0.36148 59 Ru -0.00115 0.11428 0.02205 60 Ru -0.00011 0.00119 0.04106 61 Ru 0.00003 0.00601 1.70083 62 Ru 0.00003 -0.03101 -2.38273 63 Ru -0.00012 0.06001 0.14153 64 Ru -0.00045 -0.00662 -0.33254 65 Ru -0.00018 -0.10832 0.01311 66 Ru 0.00123 -0.26668 0.07423 67 Ru -0.00863 -0.13470 -0.02496 68 Ni 0.00011 -0.02575 -0.04269 69 Ni 0.00044 0.03938 -0.03933 70 O -0.14725 -0.07565 0.59052 71 Ni 0.00140 0.01272 -0.03611 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197663 -0.001299 20.157860 ( 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 -0.003262 -0.004921 23.378678 ( 0.0000, 0.0000, 0.0000) 9 O 3.197851 -0.002123 22.765134 ( 0.0000, 0.0000, 0.0000) 10 O 1.241362 1.538268 21.420383 ( 0.0000, 0.0000, 0.0000) 11 O 5.153711 1.538387 21.419621 ( 0.0000, 0.0000, 0.0000) 12 O -0.002416 0.000463 25.765300 ( 0.0000, 0.0000, 0.0000) 13 O 4.411604 1.581403 24.714774 ( 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 3.197723 3.093807 20.161171 ( 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 -0.003409 3.069654 23.362943 ( 0.0000, 0.0000, 0.0000) 23 O 3.197935 3.105495 22.587671 ( 0.0000, 0.0000, 0.0000) 24 O 1.242808 4.660588 21.413442 ( 0.0000, 0.0000, 0.0000) 25 O 5.152394 4.660761 21.413066 ( 0.0000, 0.0000, 0.0000) 26 O -0.003712 3.011345 25.899534 ( 0.0000, 0.0000, 0.0000) 27 O 4.391453 4.661867 24.824920 ( 0.0000, 0.0000, 0.0000) 28 O 1.999784 4.661421 24.823769 ( 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 3.197569 6.228618 20.160923 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002022 6.256813 23.363714 ( 0.0000, 0.0000, 0.0000) 38 O 3.197408 6.218539 22.589079 ( 0.0000, 0.0000, 0.0000) 39 O 1.241222 7.783820 21.417110 ( 0.0000, 0.0000, 0.0000) 40 O 5.153805 7.783649 21.416442 ( 0.0000, 0.0000, 0.0000) 41 O -0.000895 6.311094 25.899521 ( 0.0000, 0.0000, 0.0000) 42 O 4.411517 7.744543 24.725264 ( 0.0000, 0.0000, 0.0000) 43 O 1.980160 7.744508 24.723415 ( 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 -0.000381 -0.002206 21.434990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197615 1.528770 21.461085 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194946 0.000292 24.804980 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002731 1.622773 24.735286 ( 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 -0.000219 3.104278 21.447096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197610 4.661572 21.415522 ( 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 -0.000240 6.218191 21.447726 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197497 7.793202 21.460511 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002053 7.703485 24.739675 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195804 6.147136 24.549505 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195409 3.178072 24.544699 ( 0.0000, 0.0000, 1.1000) 70 O 1.977389 1.583020 24.707287 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002292 4.661160 24.676429 ( 0.0000, 0.0000, 1.1000) 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 01:33:34 -2.19 +inf -507.571896 3 1 +0.0296 iter: 2 01:34:35 -2.80 -2.45 -510.139120 4 1 -0.0087 iter: 3 01:35:35 -3.13 -1.93 -507.434745 3 1 +0.0171 iter: 4 01:36:36 -3.82 -2.89 -507.415294 3 1 +0.0177 iter: 5 01:37:34 -4.24 -3.22 -507.409108 2 1 +0.0225 iter: 6 01:38:34 -5.03 -3.35 -507.419587 2 1 +0.0435 iter: 7 01:39:34 -4.89 -3.10 -507.406334 2 1 +0.0492 iter: 8 01:40:35 -4.91 -3.41 -507.405126 3 1 +0.0568 iter: 9 01:41:35 -4.97 -3.48 -507.404753 3 1 +0.0589 iter: 10 01:42:35 -5.41 -3.60 -507.405377 3 1 +0.0634 iter: 11 01:43:35 -5.75 -3.72 -507.404467 2 1 +0.0803 iter: 12 01:44:36 -5.60 -3.46 -507.406066 3 1 +0.0536 iter: 13 01:45:36 -5.24 -3.68 -507.405156 3 1 +0.0614 iter: 14 01:46:36 -5.27 -3.90 -507.405435 2 1 +0.0479 iter: 15 01:47:36 -5.76 -3.87 -507.404577 2 1 +0.0557 iter: 16 01:48:36 -6.27 -3.98 -507.405012 2 1 +0.0526 iter: 17 01:49:36 -6.53 -3.99 -507.404770 2 1 +0.0662 iter: 18 01:50:36 -6.50 -4.09 -507.404701 2 1 +0.0227 Converged after 18 iterations. Dipole moment: (-58.474696, -43.636606, -0.109446) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.021600) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000032) 1 O ( 0.000000, 0.000000, -0.000048) 2 O ( 0.000000, 0.000000, 0.000101) 3 O ( 0.000000, 0.000000, 0.000101) 4 O ( 0.000000, 0.000000, 0.000210) 5 O ( 0.000000, 0.000000, 0.000041) 6 O ( 0.000000, 0.000000, 0.000021) 7 O ( 0.000000, 0.000000, 0.000020) 8 O ( 0.000000, 0.000000, -0.000459) 9 O ( 0.000000, 0.000000, -0.000287) 10 O ( 0.000000, 0.000000, 0.000018) 11 O ( 0.000000, 0.000000, 0.000019) 12 O ( 0.000000, 0.000000, 0.001048) 13 O ( 0.000000, 0.000000, -0.000302) 14 O ( 0.000000, 0.000000, 0.000016) 15 O ( 0.000000, 0.000000, -0.000088) 16 O ( 0.000000, 0.000000, 0.000097) 17 O ( 0.000000, 0.000000, 0.000096) 18 O ( 0.000000, 0.000000, 0.000073) 19 O ( 0.000000, 0.000000, -0.000063) 20 O ( 0.000000, 0.000000, 0.000024) 21 O ( 0.000000, 0.000000, 0.000024) 22 O ( 0.000000, 0.000000, 0.001671) 23 O ( 0.000000, 0.000000, 0.000768) 24 O ( 0.000000, 0.000000, 0.000225) 25 O ( 0.000000, 0.000000, 0.000226) 26 O ( 0.000000, 0.000000, 0.000392) 27 O ( 0.000000, 0.000000, -0.001147) 28 O ( 0.000000, 0.000000, -0.001152) 29 O ( 0.000000, 0.000000, 0.000015) 30 O ( 0.000000, 0.000000, -0.000087) 31 O ( 0.000000, 0.000000, 0.000100) 32 O ( 0.000000, 0.000000, 0.000100) 33 O ( 0.000000, 0.000000, 0.000070) 34 O ( 0.000000, 0.000000, -0.000063) 35 O ( 0.000000, 0.000000, 0.000022) 36 O ( 0.000000, 0.000000, 0.000022) 37 O ( 0.000000, 0.000000, 0.001641) 38 O ( 0.000000, 0.000000, 0.000739) 39 O ( 0.000000, 0.000000, 0.000014) 40 O ( 0.000000, 0.000000, 0.000014) 41 O ( 0.000000, 0.000000, 0.000231) 42 O ( 0.000000, 0.000000, -0.000297) 43 O ( 0.000000, 0.000000, -0.000290) 44 O ( 0.000000, 0.000000, -0.000430) 45 O ( 0.000000, 0.000000, -0.000369) 46 O ( 0.000000, 0.000000, -0.000366) 47 Ru ( 0.000000, 0.000000, 0.001441) 48 Ru ( 0.000000, 0.000000, -0.001961) 49 Ru ( 0.000000, 0.000000, 0.000427) 50 Ru ( 0.000000, 0.000000, -0.000335) 51 Ru ( 0.000000, 0.000000, -0.002585) 52 Ru ( 0.000000, 0.000000, 0.001565) 53 Ru ( 0.000000, 0.000000, 0.000226) 54 Ru ( 0.000000, 0.000000, 0.001977) 55 Ru ( 0.000000, 0.000000, 0.001332) 56 Ru ( 0.000000, 0.000000, -0.001146) 57 Ru ( 0.000000, 0.000000, 0.000462) 58 Ru ( 0.000000, 0.000000, -0.000538) 59 Ru ( 0.000000, 0.000000, 0.003576) 60 Ru ( 0.000000, 0.000000, -0.001201) 61 Ru ( 0.000000, 0.000000, 0.001336) 62 Ru ( 0.000000, 0.000000, -0.001951) 63 Ru ( 0.000000, 0.000000, 0.000465) 64 Ru ( 0.000000, 0.000000, -0.000355) 65 Ru ( 0.000000, 0.000000, 0.003598) 66 Ru ( 0.000000, 0.000000, 0.001465) 67 Ru ( 0.000000, 0.000000, 0.001456) 68 Ni ( 0.000000, 0.000000, -0.000741) 69 Ni ( 0.000000, 0.000000, -0.000543) 70 O ( 0.000000, 0.000000, -0.000296) 71 Ni ( 0.000000, 0.000000, 0.009860) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +366.543956 Potential: -519.442015 External: +0.000000 XC: -377.498295 Entropy (-ST): -0.517767 Local: +23.250537 -------------------------- Free energy: -507.663585 Extrapolated: -507.404701 Dipole-layer corrected work functions: 5.692093, 6.024144 eV Spin contamination: 0.030724 electrons Fermi level: -5.85812 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.89057 0.21894 -5.89061 0.21899 0 335 -5.86452 0.17732 -5.86430 0.17696 0 336 -5.84339 0.14230 -5.84045 0.13752 0 337 -5.81194 0.09475 -5.80848 0.09012 1 334 -5.88420 0.20917 -5.88239 0.20634 1 335 -5.85912 0.16833 -5.85868 0.16761 1 336 -5.85684 0.16454 -5.85652 0.16400 1 337 -5.81511 0.09910 -5.81392 0.09745 Gap: 0.002 eV Transition (v -> c): (s=1, k=2, n=335, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.00152 -0.30586 1 O 0.00003 0.00014 0.56314 2 O -0.46129 0.00126 -0.67963 3 O 0.46110 0.00125 -0.67972 4 O -0.00054 0.00286 0.13334 5 O 0.00131 -0.00190 0.33145 6 O 0.03164 0.00393 -0.06010 7 O -0.03163 0.00386 -0.05968 8 O 0.00585 0.01229 0.07272 9 O -0.00149 -0.00342 0.39282 10 O -0.00927 0.00634 0.05861 11 O 0.00638 0.00577 0.05642 12 O -0.00566 -0.00034 0.08049 13 O 0.12948 -0.05882 0.44660 14 O 0.00014 0.00071 -0.35254 15 O 0.00009 0.00868 0.51048 16 O -0.44931 -0.00004 -0.68593 17 O 0.44922 -0.00001 -0.68603 18 O -0.00118 -0.13843 0.03007 19 O 0.00102 -0.12647 0.66025 20 O -0.02878 -0.00144 -0.01034 21 O 0.02869 -0.00167 -0.01016 22 O -0.00011 0.19685 0.00195 23 O -0.00057 0.06206 0.08811 24 O 0.06091 0.00382 -0.02383 25 O -0.06181 0.00421 -0.02502 26 O -0.00010 0.36349 0.00646 27 O -0.07705 0.00099 0.08430 28 O 0.07752 0.00892 0.08550 29 O 0.00009 -0.00238 -0.35135 30 O 0.00010 -0.00778 0.50992 31 O -0.46125 -0.00127 -0.67969 32 O 0.46124 -0.00123 -0.67976 33 O -0.00025 0.13545 0.02782 34 O 0.00064 0.10592 0.66242 35 O 0.03053 -0.00645 -0.05926 36 O -0.03056 -0.00632 -0.05908 37 O -0.00182 -0.20209 0.00153 38 O 0.00251 -0.06122 0.08518 39 O -0.00755 0.00294 0.06573 40 O 0.00688 0.00227 0.06388 41 O -0.00291 -0.35590 0.00814 42 O 0.11745 0.04513 0.43287 43 O -0.11370 0.05457 0.42440 44 O -0.00001 0.00037 1.39826 45 O 0.00022 -0.00224 1.38720 46 O 0.00005 0.00318 1.38726 47 Ru 0.00010 -0.00005 1.69125 48 Ru 0.00007 0.03214 -2.37483 49 Ru -0.00002 -0.00134 0.16698 50 Ru -0.00107 0.00921 -0.33710 51 Ru -0.00017 0.00560 -0.06896 52 Ru -0.00094 0.23400 -0.00234 53 Ru 0.01059 -0.00608 -3.34425 54 Ru 0.00018 0.10139 0.07258 55 Ru 0.00005 -0.00701 1.70268 56 Ru -0.00027 -0.00031 -2.35061 57 Ru 0.00004 -0.07452 0.13803 58 Ru -0.00010 0.00290 -0.36658 59 Ru -0.00110 0.08668 0.01014 60 Ru -0.00003 0.00137 0.02253 61 Ru 0.00003 0.00681 1.70282 62 Ru 0.00005 -0.03235 -2.37501 63 Ru -0.00013 0.06763 0.13434 64 Ru -0.00046 -0.00678 -0.33572 65 Ru -0.00016 -0.08040 0.00307 66 Ru 0.00113 -0.22639 0.00095 67 Ru -0.00635 -0.10808 0.06972 68 Ni 0.00048 -0.03020 -0.01587 69 Ni 0.00108 0.04100 -0.01143 70 O -0.10000 -0.08668 0.48440 71 Ni 0.00107 0.01171 -0.02692 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197657 -0.001259 20.159418 ( 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 -0.003183 -0.004762 23.379634 ( 0.0000, 0.0000, 0.0000) 9 O 3.197836 -0.002174 22.770216 ( 0.0000, 0.0000, 0.0000) 10 O 1.241262 1.538357 21.421153 ( 0.0000, 0.0000, 0.0000) 11 O 5.153775 1.538469 21.420364 ( 0.0000, 0.0000, 0.0000) 12 O -0.002497 0.000458 25.766189 ( 0.0000, 0.0000, 0.0000) 13 O 4.412980 1.580680 24.719753 ( 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 3.197708 3.092181 20.161687 ( 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 -0.003400 3.072094 23.363033 ( 0.0000, 0.0000, 0.0000) 23 O 3.197924 3.106277 22.588781 ( 0.0000, 0.0000, 0.0000) 24 O 1.243500 4.660634 21.413147 ( 0.0000, 0.0000, 0.0000) 25 O 5.151690 4.660812 21.412756 ( 0.0000, 0.0000, 0.0000) 26 O -0.003703 3.015769 25.899458 ( 0.0000, 0.0000, 0.0000) 27 O 4.390554 4.661878 24.825845 ( 0.0000, 0.0000, 0.0000) 28 O 2.000681 4.661529 24.824704 ( 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 3.197565 6.230194 20.161416 ( 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 -0.002042 6.254302 23.363792 ( 0.0000, 0.0000, 0.0000) 38 O 3.197439 6.217764 22.590155 ( 0.0000, 0.0000, 0.0000) 39 O 1.241150 7.783843 21.417968 ( 0.0000, 0.0000, 0.0000) 40 O 5.153869 7.783663 21.417276 ( 0.0000, 0.0000, 0.0000) 41 O -0.000929 6.306793 25.899444 ( 0.0000, 0.0000, 0.0000) 42 O 4.412643 7.745109 24.730160 ( 0.0000, 0.0000, 0.0000) 43 O 1.979062 7.745171 24.728180 ( 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 -0.000382 -0.002142 21.434127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197603 1.531442 21.460629 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195093 0.000198 24.764981 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002720 1.623882 24.736744 ( 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 -0.000232 3.105222 21.447164 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197610 4.661590 21.415731 ( 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 -0.000242 6.217327 21.447717 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197511 7.790625 21.460091 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002118 7.702285 24.741078 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195812 6.146736 24.549419 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195425 3.178596 24.544675 ( 0.0000, 0.0000, 1.1000) 70 O 1.976438 1.581888 24.712774 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002280 4.661302 24.676135 ( 0.0000, 0.0000, 1.1000) 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 01:52:55 -2.17 +inf -508.521927 3 1 +0.0299 iter: 2 01:53:55 -2.19 -2.08 -524.457837 4 1 +0.0201 iter: 3 01:54:55 -2.49 -1.55 -507.926911 4 1 +0.0156 iter: 4 01:55:55 -3.02 -2.34 -507.580567 3 1 +0.0227 iter: 5 01:56:55 -3.45 -2.93 -507.555226 2 1 +0.0297 iter: 6 01:57:56 -4.41 -3.20 -507.562355 2 1 +0.0248 iter: 7 01:58:56 -4.53 -3.17 -507.552327 2 1 +0.0214 iter: 8 01:59:56 -4.90 -3.44 -507.551252 2 1 +0.0306 iter: 9 02:00:56 -4.92 -3.52 -507.549695 3 1 +0.0239 iter: 10 02:01:56 -5.41 -3.48 -507.552656 2 1 +0.0195 iter: 11 02:02:55 -5.53 -3.45 -507.549720 2 1 +0.0264 iter: 12 02:03:56 -5.62 -3.63 -507.549802 2 1 +0.0268 iter: 13 02:04:56 -5.47 -3.75 -507.549609 3 1 +0.0369 iter: 14 02:05:56 -5.39 -3.78 -507.554348 3 1 +0.0127 iter: 15 02:06:56 -5.69 -3.40 -507.549673 2 1 +0.0159 iter: 16 02:07:56 -5.77 -3.92 -507.549893 2 1 +0.0092 iter: 17 02:08:57 -5.66 -3.99 -507.549771 2 1 +0.0136 iter: 18 02:09:57 -5.95 -4.03 -507.550785 2 1 +0.0171 iter: 19 02:10:57 -6.43 -3.77 -507.549329 2 1 +0.0122 iter: 20 02:11:57 -6.52 -3.96 -507.549609 2 1 +0.0047 iter: 21 02:12:57 -6.40 -4.08 -507.549602 2 1 +0.0027 Converged after 21 iterations. Dipole moment: (-58.469386, -43.657900, -0.116496) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002306) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000047) 1 O ( 0.000000, 0.000000, -0.000048) 2 O ( 0.000000, 0.000000, 0.000080) 3 O ( 0.000000, 0.000000, 0.000080) 4 O ( 0.000000, 0.000000, 0.000124) 5 O ( 0.000000, 0.000000, 0.000051) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000247) 9 O ( 0.000000, 0.000000, -0.000085) 10 O ( 0.000000, 0.000000, -0.000007) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000626) 13 O ( 0.000000, 0.000000, -0.000369) 14 O ( 0.000000, 0.000000, -0.000014) 15 O ( 0.000000, 0.000000, -0.000055) 16 O ( 0.000000, 0.000000, 0.000051) 17 O ( 0.000000, 0.000000, 0.000051) 18 O ( 0.000000, 0.000000, 0.000052) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000723) 23 O ( 0.000000, 0.000000, 0.000247) 24 O ( 0.000000, 0.000000, -0.000054) 25 O ( 0.000000, 0.000000, -0.000053) 26 O ( 0.000000, 0.000000, 0.000051) 27 O ( 0.000000, 0.000000, -0.000518) 28 O ( 0.000000, 0.000000, -0.000521) 29 O ( 0.000000, 0.000000, -0.000015) 30 O ( 0.000000, 0.000000, -0.000054) 31 O ( 0.000000, 0.000000, 0.000078) 32 O ( 0.000000, 0.000000, 0.000078) 33 O ( 0.000000, 0.000000, 0.000051) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000696) 38 O ( 0.000000, 0.000000, 0.000219) 39 O ( 0.000000, 0.000000, -0.000010) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, -0.000108) 42 O ( 0.000000, 0.000000, -0.000364) 43 O ( 0.000000, 0.000000, -0.000363) 44 O ( 0.000000, 0.000000, -0.000177) 45 O ( 0.000000, 0.000000, -0.000162) 46 O ( 0.000000, 0.000000, -0.000163) 47 Ru ( 0.000000, 0.000000, 0.001368) 48 Ru ( 0.000000, 0.000000, -0.000863) 49 Ru ( 0.000000, 0.000000, 0.000027) 50 Ru ( 0.000000, 0.000000, -0.000083) 51 Ru ( 0.000000, 0.000000, -0.001486) 52 Ru ( 0.000000, 0.000000, 0.001749) 53 Ru ( 0.000000, 0.000000, -0.003770) 54 Ru ( 0.000000, 0.000000, 0.000966) 55 Ru ( 0.000000, 0.000000, 0.000671) 56 Ru ( 0.000000, 0.000000, -0.000668) 57 Ru ( 0.000000, 0.000000, 0.000254) 58 Ru ( 0.000000, 0.000000, -0.000178) 59 Ru ( 0.000000, 0.000000, -0.000820) 60 Ru ( 0.000000, 0.000000, -0.000759) 61 Ru ( 0.000000, 0.000000, 0.000666) 62 Ru ( 0.000000, 0.000000, -0.000856) 63 Ru ( 0.000000, 0.000000, 0.000257) 64 Ru ( 0.000000, 0.000000, -0.000114) 65 Ru ( 0.000000, 0.000000, -0.000766) 66 Ru ( 0.000000, 0.000000, 0.001695) 67 Ru ( 0.000000, 0.000000, 0.000498) 68 Ni ( 0.000000, 0.000000, -0.001583) 69 Ni ( 0.000000, 0.000000, -0.001337) 70 O ( 0.000000, 0.000000, -0.000368) 71 Ni ( 0.000000, 0.000000, 0.008116) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +367.386153 Potential: -520.192540 External: +0.000000 XC: -377.722609 Entropy (-ST): -0.517948 Local: +23.238368 -------------------------- Free energy: -507.808577 Extrapolated: -507.549602 Dipole-layer corrected work functions: 5.693008, 6.046447 eV Spin contamination: 0.022459 electrons Fermi level: -5.86973 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.90089 0.21698 -5.90120 0.21746 0 335 -5.87581 0.17680 -5.87564 0.17650 0 336 -5.85087 0.13561 -5.85139 0.13644 0 337 -5.82318 0.09424 -5.82143 0.09190 1 334 -5.89630 0.20993 -5.89589 0.20930 1 335 -5.87128 0.16925 -5.87135 0.16938 1 336 -5.86984 0.16685 -5.86954 0.16635 1 337 -5.82605 0.09817 -5.82583 0.09787 No gap Forces in eV/Ang: 0 O 0.00004 -0.00150 -0.30799 1 O 0.00003 0.00015 0.56129 2 O -0.46170 0.00180 -0.67886 3 O 0.46152 0.00181 -0.67894 4 O -0.00052 0.00332 0.10845 5 O 0.00127 -0.00186 0.32800 6 O 0.03072 0.00127 -0.06213 7 O -0.03071 0.00118 -0.06173 8 O 0.00623 0.01111 0.07454 9 O -0.00014 -0.00633 0.01942 10 O -0.00747 0.00634 0.05569 11 O 0.00507 0.00571 0.05410 12 O -0.00692 -0.00130 0.07025 13 O 0.06283 -0.04224 0.32798 14 O 0.00014 0.00075 -0.35253 15 O 0.00009 0.00913 0.51124 16 O -0.44954 -0.00002 -0.68588 17 O 0.44946 -0.00000 -0.68600 18 O -0.00106 -0.08452 0.02036 19 O 0.00097 -0.12639 0.65887 20 O -0.03186 -0.00148 -0.00699 21 O 0.03176 -0.00168 -0.00685 22 O 0.00300 0.13970 0.01325 23 O -0.00084 0.06189 0.07569 24 O 0.05040 0.00318 -0.02718 25 O -0.05140 0.00347 -0.02831 26 O -0.00126 0.30046 -0.00351 27 O -0.05091 0.00121 0.09455 28 O 0.05087 0.00679 0.09512 29 O 0.00010 -0.00240 -0.35134 30 O 0.00010 -0.00824 0.51067 31 O -0.46165 -0.00182 -0.67894 32 O 0.46163 -0.00179 -0.67900 33 O -0.00031 0.08237 0.02060 34 O 0.00064 0.10635 0.66066 35 O 0.02957 -0.00376 -0.06118 36 O -0.02963 -0.00364 -0.06100 37 O -0.00066 -0.14455 0.01056 38 O 0.00235 -0.06281 0.07349 39 O -0.00549 0.00200 0.06312 40 O 0.00510 0.00139 0.06147 41 O -0.00339 -0.30122 -0.00214 42 O 0.04703 0.03668 0.30736 43 O -0.04719 0.05000 0.30561 44 O -0.00003 0.00040 1.38311 45 O 0.00020 -0.00252 1.37309 46 O 0.00007 0.00345 1.37309 47 Ru 0.00010 -0.00002 1.69701 48 Ru 0.00009 0.03362 -2.38165 49 Ru -0.00003 -0.00139 0.18122 50 Ru -0.00103 0.00932 -0.34079 51 Ru -0.00022 0.00478 -0.05598 52 Ru -0.00093 0.17474 -0.04492 53 Ru 0.01462 -0.00995 -2.80961 54 Ru 0.00179 0.09394 0.10800 55 Ru 0.00005 -0.00785 1.70815 56 Ru -0.00028 -0.00027 -2.35782 57 Ru 0.00002 -0.07845 0.12904 58 Ru -0.00007 0.00266 -0.37006 59 Ru -0.00105 0.06399 0.00702 60 Ru -0.00011 0.00119 0.00528 61 Ru 0.00003 0.00763 1.70826 62 Ru 0.00006 -0.03390 -2.38184 63 Ru -0.00015 0.07144 0.12533 64 Ru -0.00045 -0.00681 -0.33947 65 Ru -0.00004 -0.05716 0.00111 66 Ru 0.00101 -0.16838 -0.04307 67 Ru -0.00435 -0.09756 0.10138 68 Ni 0.00035 -0.02312 -0.00706 69 Ni 0.00127 0.03154 -0.00283 70 O -0.04780 -0.06611 0.35023 71 Ni 0.00087 0.00962 -0.02783 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197649 -0.001205 20.160876 ( 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 -0.003084 -0.004592 23.380773 ( 0.0000, 0.0000, 0.0000) 9 O 3.197837 -0.002282 22.770409 ( 0.0000, 0.0000, 0.0000) 10 O 1.241162 1.538450 21.421997 ( 0.0000, 0.0000, 0.0000) 11 O 5.153841 1.538553 21.421185 ( 0.0000, 0.0000, 0.0000) 12 O -0.002607 0.000436 25.767210 ( 0.0000, 0.0000, 0.0000) 13 O 4.413659 1.580035 24.724096 ( 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 3.197693 3.091010 20.162083 ( 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 -0.003344 3.074127 23.363303 ( 0.0000, 0.0000, 0.0000) 23 O 3.197908 3.107190 22.589857 ( 0.0000, 0.0000, 0.0000) 24 O 1.244178 4.660680 21.412740 ( 0.0000, 0.0000, 0.0000) 25 O 5.150996 4.660862 21.412332 ( 0.0000, 0.0000, 0.0000) 26 O -0.003710 3.020149 25.899346 ( 0.0000, 0.0000, 0.0000) 27 O 4.389865 4.661896 24.827183 ( 0.0000, 0.0000, 0.0000) 28 O 2.001363 4.661626 24.826045 ( 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 3.197560 6.231325 20.161819 ( 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 -0.002049 6.252191 23.364015 ( 0.0000, 0.0000, 0.0000) 38 O 3.197474 6.216834 22.591201 ( 0.0000, 0.0000, 0.0000) 39 O 1.241085 7.783870 21.418924 ( 0.0000, 0.0000, 0.0000) 40 O 5.153928 7.783680 21.418206 ( 0.0000, 0.0000, 0.0000) 41 O -0.000978 6.302421 25.899325 ( 0.0000, 0.0000, 0.0000) 42 O 4.413005 7.745687 24.734274 ( 0.0000, 0.0000, 0.0000) 43 O 1.978675 7.745930 24.732258 ( 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 -0.000385 -0.002075 21.433330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197589 1.533922 21.459629 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195331 0.000041 24.724982 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002684 1.625118 24.738766 ( 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 -0.000247 3.106082 21.447252 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197608 4.661607 21.415808 ( 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 -0.000242 6.216570 21.447725 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197526 7.788240 21.459114 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002171 7.700993 24.742983 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195819 6.146362 24.549436 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195447 3.179082 24.544762 ( 0.0000, 0.0000, 1.1000) 70 O 1.976015 1.580836 24.717452 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002269 4.661440 24.675727 ( 0.0000, 0.0000, 1.1000) 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 02:15:15 -2.18 +inf -507.986140 3 1 +0.0000 iter: 2 02:16:15 -2.64 -2.40 -513.168938 3 1 +0.0024 iter: 3 02:17:15 -2.99 -1.71 -507.680383 3 1 -0.0009 iter: 4 02:18:15 -3.63 -3.03 -507.678922 2 1 -0.0026 iter: 5 02:19:15 -4.39 -3.17 -507.671089 2 1 -0.0033 iter: 6 02:20:15 -4.50 -3.33 -507.668391 3 1 -0.0027 iter: 7 02:21:15 -4.70 -3.47 -507.668284 2 1 -0.0052 iter: 8 02:22:15 -4.93 -3.46 -507.677505 2 1 +0.0049 iter: 9 02:23:15 -5.07 -2.92 -507.665683 2 1 +0.0054 iter: 10 02:24:14 -5.56 -3.62 -507.665849 2 1 +0.0060 iter: 11 02:25:14 -5.55 -3.68 -507.665275 3 1 +0.0038 iter: 12 02:26:15 -5.44 -3.69 -507.666927 2 1 +0.0037 iter: 13 02:27:15 -5.65 -3.64 -507.665225 2 1 +0.0043 iter: 14 02:28:15 -5.61 -3.83 -507.665469 2 1 +0.0041 iter: 15 02:29:14 -5.60 -3.95 -507.665141 2 1 +0.0038 iter: 16 02:30:14 -5.72 -4.04 -507.665909 2 1 +0.0040 iter: 17 02:31:14 -6.23 -3.83 -507.664728 2 1 +0.0044 iter: 18 02:32:14 -6.30 -3.98 -507.665178 2 1 +0.0045 iter: 19 02:33:14 -6.19 -4.06 -507.665075 2 1 +0.0044 Converged after 19 iterations. Dipole moment: (-58.466845, -43.668609, -0.124410) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004114) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000050) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, 0.000083) 3 O ( 0.000000, 0.000000, 0.000083) 4 O ( 0.000000, 0.000000, 0.000129) 5 O ( 0.000000, 0.000000, 0.000039) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, -0.000158) 9 O ( 0.000000, 0.000000, -0.000026) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, 0.000266) 13 O ( 0.000000, 0.000000, -0.000273) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, 0.000053) 17 O ( 0.000000, 0.000000, 0.000053) 18 O ( 0.000000, 0.000000, 0.000050) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000005) 22 O ( 0.000000, 0.000000, 0.000192) 23 O ( 0.000000, 0.000000, 0.000332) 24 O ( 0.000000, 0.000000, -0.000032) 25 O ( 0.000000, 0.000000, -0.000032) 26 O ( 0.000000, 0.000000, 0.000350) 27 O ( 0.000000, 0.000000, -0.000472) 28 O ( 0.000000, 0.000000, -0.000474) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000008) 31 O ( 0.000000, 0.000000, 0.000082) 32 O ( 0.000000, 0.000000, 0.000082) 33 O ( 0.000000, 0.000000, 0.000049) 34 O ( 0.000000, 0.000000, 0.000006) 35 O ( 0.000000, 0.000000, -0.000005) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000173) 38 O ( 0.000000, 0.000000, 0.000319) 39 O ( 0.000000, 0.000000, -0.000011) 40 O ( 0.000000, 0.000000, -0.000010) 41 O ( 0.000000, 0.000000, 0.000210) 42 O ( 0.000000, 0.000000, -0.000265) 43 O ( 0.000000, 0.000000, -0.000266) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.001417) 48 Ru ( 0.000000, 0.000000, -0.000144) 49 Ru ( 0.000000, 0.000000, -0.000280) 50 Ru ( 0.000000, 0.000000, 0.000034) 51 Ru ( 0.000000, 0.000000, -0.001149) 52 Ru ( 0.000000, 0.000000, 0.001872) 53 Ru ( 0.000000, 0.000000, -0.003058) 54 Ru ( 0.000000, 0.000000, 0.001152) 55 Ru ( 0.000000, 0.000000, 0.000621) 56 Ru ( 0.000000, 0.000000, -0.000030) 57 Ru ( 0.000000, 0.000000, 0.000024) 58 Ru ( 0.000000, 0.000000, 0.000014) 59 Ru ( 0.000000, 0.000000, -0.000351) 60 Ru ( 0.000000, 0.000000, -0.000628) 61 Ru ( 0.000000, 0.000000, 0.000612) 62 Ru ( 0.000000, 0.000000, -0.000139) 63 Ru ( 0.000000, 0.000000, 0.000029) 64 Ru ( 0.000000, 0.000000, 0.000007) 65 Ru ( 0.000000, 0.000000, -0.000292) 66 Ru ( 0.000000, 0.000000, 0.001835) 67 Ru ( 0.000000, 0.000000, 0.000711) 68 Ni ( 0.000000, 0.000000, -0.000318) 69 Ni ( 0.000000, 0.000000, -0.000211) 70 O ( 0.000000, 0.000000, -0.000272) 71 Ni ( 0.000000, 0.000000, 0.001801) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +368.770213 Potential: -521.427301 External: +0.000000 XC: -377.983239 Entropy (-ST): -0.517041 Local: +23.233772 -------------------------- Free energy: -507.923596 Extrapolated: -507.665075 Dipole-layer corrected work functions: 5.693034, 6.070483 eV Spin contamination: 0.013414 electrons Fermi level: -5.88176 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.91135 0.21459 -5.91147 0.21478 0 335 -5.88660 0.17473 -5.88627 0.17418 0 336 -5.85926 0.12979 -5.85936 0.12995 0 337 -5.83409 0.09273 -5.83374 0.09226 1 334 -5.91035 0.21306 -5.90956 0.21184 1 335 -5.88407 0.17053 -5.88465 0.17149 1 336 -5.88252 0.16793 -5.88219 0.16739 1 337 -5.83923 0.09977 -5.83887 0.09927 No gap Forces in eV/Ang: 0 O 0.00004 -0.00149 -0.30755 1 O 0.00003 0.00016 0.56316 2 O -0.46368 0.00220 -0.67781 3 O 0.46350 0.00221 -0.67787 4 O -0.00054 0.00330 0.08287 5 O 0.00121 -0.00184 0.33424 6 O 0.03073 -0.00147 -0.05937 7 O -0.03072 -0.00156 -0.05900 8 O 0.00688 0.01195 0.08274 9 O 0.00059 -0.00452 -0.09887 10 O -0.00815 0.01011 0.05297 11 O 0.00573 0.00939 0.05212 12 O -0.00837 -0.00185 0.07020 13 O 0.01078 -0.05265 0.23312 14 O 0.00013 0.00087 -0.34979 15 O 0.00010 0.00932 0.51642 16 O -0.45110 -0.00000 -0.68539 17 O 0.45102 0.00001 -0.68550 18 O -0.00099 -0.06544 0.02764 19 O 0.00092 -0.12730 0.66443 20 O -0.03336 -0.00148 -0.00128 21 O 0.03326 -0.00165 -0.00119 22 O 0.00587 0.12434 0.02734 23 O -0.00090 0.06106 0.08324 24 O 0.03939 0.00283 -0.02456 25 O -0.04055 0.00291 -0.02569 26 O -0.00270 0.28111 -0.02102 27 O -0.04320 0.00102 0.06814 28 O 0.04356 0.00547 0.06822 29 O 0.00009 -0.00247 -0.34862 30 O 0.00009 -0.00843 0.51576 31 O -0.46361 -0.00223 -0.67788 32 O 0.46359 -0.00220 -0.67793 33 O -0.00037 0.06451 0.02872 34 O 0.00066 0.10801 0.66612 35 O 0.02953 -0.00103 -0.05819 36 O -0.02960 -0.00092 -0.05803 37 O 0.00143 -0.12838 0.02535 38 O 0.00195 -0.06346 0.08284 39 O -0.00552 -0.00184 0.06098 40 O 0.00516 -0.00236 0.05967 41 O -0.00322 -0.28534 -0.01848 42 O -0.00028 0.03959 0.19435 43 O -0.00105 0.05406 0.19776 44 O -0.00004 0.00043 1.39133 45 O 0.00019 -0.00238 1.38354 46 O 0.00007 0.00331 1.38351 47 Ru 0.00010 0.00001 1.69536 48 Ru 0.00010 0.03291 -2.37509 49 Ru -0.00003 -0.00139 0.19913 50 Ru -0.00099 0.00974 -0.33441 51 Ru -0.00018 0.00408 -0.03110 52 Ru -0.00077 0.16811 -0.10521 53 Ru 0.00579 -0.00678 -2.18912 54 Ru 0.00169 0.06403 0.14859 55 Ru 0.00005 -0.00857 1.70549 56 Ru -0.00027 -0.00021 -2.35189 57 Ru -0.00000 -0.08227 0.12728 58 Ru -0.00003 0.00238 -0.36444 59 Ru -0.00105 0.04698 0.01617 60 Ru -0.00021 0.00099 0.01104 61 Ru 0.00003 0.00833 1.70556 62 Ru 0.00005 -0.03327 -2.37527 63 Ru -0.00017 0.07507 0.12390 64 Ru -0.00044 -0.00712 -0.33317 65 Ru 0.00003 -0.04091 0.01144 66 Ru 0.00085 -0.16359 -0.10426 67 Ru -0.00271 -0.06760 0.14111 68 Ni -0.00029 -0.03050 0.00771 69 Ni 0.00123 0.03668 0.01159 70 O -0.00184 -0.06572 0.24547 71 Ni 0.00068 0.00829 -0.03553 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.001140 20.162280 ( 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 -0.002951 -0.004366 23.382314 ( 0.0000, 0.0000, 0.0000) 9 O 3.197849 -0.002382 22.768731 ( 0.0000, 0.0000, 0.0000) 10 O 1.241015 1.538625 21.422981 ( 0.0000, 0.0000, 0.0000) 11 O 5.153944 1.538715 21.422154 ( 0.0000, 0.0000, 0.0000) 12 O -0.002765 0.000398 25.768570 ( 0.0000, 0.0000, 0.0000) 13 O 4.413722 1.579014 24.728178 ( 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 3.197674 3.089794 20.162645 ( 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 -0.003228 3.076439 23.363859 ( 0.0000, 0.0000, 0.0000) 23 O 3.197888 3.108307 22.591315 ( 0.0000, 0.0000, 0.0000) 24 O 1.244860 4.660732 21.412278 ( 0.0000, 0.0000, 0.0000) 25 O 5.150292 4.660916 21.411849 ( 0.0000, 0.0000, 0.0000) 26 O -0.003747 3.025377 25.899001 ( 0.0000, 0.0000, 0.0000) 27 O 4.389096 4.661916 24.828442 ( 0.0000, 0.0000, 0.0000) 28 O 2.002130 4.661728 24.827301 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197553 6.232517 20.162404 ( 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 -0.002023 6.249796 23.364530 ( 0.0000, 0.0000, 0.0000) 38 O 3.197511 6.215673 22.592653 ( 0.0000, 0.0000, 0.0000) 39 O 1.240991 7.783846 21.420058 ( 0.0000, 0.0000, 0.0000) 40 O 5.154015 7.783645 21.419315 ( 0.0000, 0.0000, 0.0000) 41 O -0.001036 6.297131 25.898996 ( 0.0000, 0.0000, 0.0000) 42 O 4.412801 7.746478 24.737718 ( 0.0000, 0.0000, 0.0000) 43 O 1.978835 7.746971 24.735756 ( 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 -0.000387 -0.002000 21.432781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197574 1.537093 21.457538 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195467 -0.000084 24.684982 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002645 1.626189 24.741728 ( 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 -0.000266 3.106943 21.447563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197605 4.661624 21.416078 ( 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 -0.000241 6.215823 21.447952 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197542 7.785155 21.457040 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002216 7.699853 24.745796 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195816 6.145762 24.549678 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195472 3.179786 24.545080 ( 0.0000, 0.0000, 1.1000) 70 O 1.976147 1.579518 24.721764 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002256 4.661594 24.675055 ( 0.0000, 0.0000, 1.1000) 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 02:35:31 -2.15 +inf -507.817974 3 1 +0.0052 iter: 2 02:36:30 -3.03 -2.66 -508.426779 3 1 +0.0026 iter: 3 02:37:30 -3.51 -2.21 -507.774628 2 1 +0.0054 iter: 4 02:38:30 -4.25 -2.91 -507.769019 3 1 +0.0053 iter: 5 02:39:30 -4.47 -3.20 -507.760824 2 1 +0.0064 iter: 6 02:40:30 -4.67 -3.19 -507.758335 3 1 +0.0065 iter: 7 02:41:30 -4.75 -3.50 -507.756881 2 1 +0.0079 iter: 8 02:42:30 -4.96 -3.52 -507.757640 3 1 +0.0034 iter: 9 02:43:30 -5.63 -3.55 -507.756012 2 1 +0.0028 iter: 10 02:44:30 -5.97 -3.53 -507.756675 2 1 +0.0031 iter: 11 02:45:30 -5.99 -3.70 -507.756179 2 1 +0.0023 iter: 12 02:46:29 -5.66 -3.71 -507.756581 3 1 +0.0052 iter: 13 02:47:29 -5.46 -3.80 -507.755614 2 1 +0.0027 iter: 14 02:48:30 -5.55 -3.70 -507.756684 2 1 +0.0056 iter: 15 02:49:30 -5.81 -3.84 -507.756095 2 1 +0.0032 iter: 16 02:50:30 -5.91 -4.02 -507.756442 2 1 +0.0066 iter: 17 02:51:30 -6.07 -3.92 -507.755734 2 1 +0.0029 iter: 18 02:52:29 -6.33 -4.06 -507.756219 2 1 +0.0061 Converged after 18 iterations. Dipole moment: (-58.467359, -43.686471, -0.132781) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.005054) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000034) 1 O ( 0.000000, 0.000000, 0.000013) 2 O ( 0.000000, 0.000000, 0.000062) 3 O ( 0.000000, 0.000000, 0.000062) 4 O ( 0.000000, 0.000000, 0.000101) 5 O ( 0.000000, 0.000000, 0.000057) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000007) 8 O ( 0.000000, 0.000000, -0.000199) 9 O ( 0.000000, 0.000000, -0.000118) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, 0.000530) 13 O ( 0.000000, 0.000000, -0.000421) 14 O ( 0.000000, 0.000000, -0.000015) 15 O ( 0.000000, 0.000000, -0.000011) 16 O ( 0.000000, 0.000000, 0.000029) 17 O ( 0.000000, 0.000000, 0.000029) 18 O ( 0.000000, 0.000000, 0.000044) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000005) 22 O ( 0.000000, 0.000000, 0.000377) 23 O ( 0.000000, 0.000000, 0.000270) 24 O ( 0.000000, 0.000000, -0.000025) 25 O ( 0.000000, 0.000000, -0.000024) 26 O ( 0.000000, 0.000000, 0.000510) 27 O ( 0.000000, 0.000000, -0.000329) 28 O ( 0.000000, 0.000000, -0.000331) 29 O ( 0.000000, 0.000000, -0.000016) 30 O ( 0.000000, 0.000000, -0.000009) 31 O ( 0.000000, 0.000000, 0.000061) 32 O ( 0.000000, 0.000000, 0.000061) 33 O ( 0.000000, 0.000000, 0.000043) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000351) 38 O ( 0.000000, 0.000000, 0.000262) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000329) 42 O ( 0.000000, 0.000000, -0.000408) 43 O ( 0.000000, 0.000000, -0.000410) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, 0.000057) 46 O ( 0.000000, 0.000000, 0.000055) 47 Ru ( 0.000000, 0.000000, 0.001236) 48 Ru ( 0.000000, 0.000000, -0.000094) 49 Ru ( 0.000000, 0.000000, -0.000336) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000795) 52 Ru ( 0.000000, 0.000000, 0.001857) 53 Ru ( 0.000000, 0.000000, -0.006245) 54 Ru ( 0.000000, 0.000000, 0.002403) 55 Ru ( 0.000000, 0.000000, 0.000274) 56 Ru ( 0.000000, 0.000000, 0.000532) 57 Ru ( 0.000000, 0.000000, -0.000047) 58 Ru ( 0.000000, 0.000000, 0.000164) 59 Ru ( 0.000000, 0.000000, -0.000423) 60 Ru ( 0.000000, 0.000000, -0.000851) 61 Ru ( 0.000000, 0.000000, 0.000270) 62 Ru ( 0.000000, 0.000000, -0.000088) 63 Ru ( 0.000000, 0.000000, -0.000045) 64 Ru ( 0.000000, 0.000000, -0.000018) 65 Ru ( 0.000000, 0.000000, -0.000364) 66 Ru ( 0.000000, 0.000000, 0.001833) 67 Ru ( 0.000000, 0.000000, 0.001850) 68 Ni ( 0.000000, 0.000000, -0.000131) 69 Ni ( 0.000000, 0.000000, -0.000092) 70 O ( 0.000000, 0.000000, -0.000422) 71 Ni ( 0.000000, 0.000000, 0.003154) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +370.172546 Potential: -522.657708 External: +0.000000 XC: -378.239483 Entropy (-ST): -0.516104 Local: +23.226478 -------------------------- Free energy: -508.014271 Extrapolated: -507.756219 Dipole-layer corrected work functions: 5.692523, 6.095370 eV Spin contamination: 0.016646 electrons Fermi level: -5.89395 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.92144 0.21137 -5.92168 0.21173 0 335 -5.89679 0.17141 -5.89642 0.17078 0 336 -5.86667 0.12229 -5.86770 0.12390 0 337 -5.84571 0.09198 -5.84503 0.09108 1 334 -5.92474 0.21642 -5.92398 0.21527 1 335 -5.89725 0.17217 -5.89742 0.17245 1 336 -5.89559 0.16941 -5.89522 0.16879 1 337 -5.85330 0.10242 -5.85297 0.10196 No gap Forces in eV/Ang: 0 O 0.00004 -0.00147 -0.31017 1 O 0.00003 0.00017 0.56012 2 O -0.46219 0.00258 -0.67860 3 O 0.46200 0.00260 -0.67866 4 O -0.00060 0.00270 0.04657 5 O 0.00112 -0.00185 0.33739 6 O 0.03104 -0.00440 -0.05745 7 O -0.03104 -0.00450 -0.05713 8 O 0.00850 0.01273 0.08250 9 O 0.00113 -0.00198 -0.30734 10 O -0.00862 0.01555 0.04329 11 O 0.00631 0.01486 0.04312 12 O -0.00859 -0.00302 0.08576 13 O -0.02874 -0.05516 0.13967 14 O 0.00012 0.00112 -0.34978 15 O 0.00010 0.00973 0.51727 16 O -0.44907 0.00001 -0.68684 17 O 0.44900 0.00002 -0.68696 18 O -0.00090 -0.03691 0.01886 19 O 0.00084 -0.12937 0.66581 20 O -0.03372 -0.00145 0.00368 21 O 0.03361 -0.00159 0.00373 22 O 0.00918 0.10444 0.04215 23 O -0.00070 0.06348 0.08181 24 O 0.03038 0.00230 -0.02567 25 O -0.03177 0.00217 -0.02676 26 O -0.00070 0.25868 -0.02358 27 O -0.03348 0.00063 0.05648 28 O 0.03493 0.00428 0.05645 29 O 0.00008 -0.00266 -0.34864 30 O 0.00009 -0.00887 0.51657 31 O -0.46209 -0.00262 -0.67867 32 O 0.46208 -0.00260 -0.67871 33 O -0.00040 0.03765 0.02011 34 O 0.00069 0.11101 0.66742 35 O 0.02982 0.00193 -0.05606 36 O -0.02991 0.00203 -0.05593 37 O 0.00415 -0.10742 0.04045 38 O 0.00145 -0.06688 0.08292 39 O -0.00536 -0.00735 0.05192 40 O 0.00517 -0.00776 0.05089 41 O -0.00269 -0.25609 -0.01941 42 O -0.03523 0.03833 0.09606 43 O 0.02915 0.05076 0.09947 44 O -0.00005 0.00046 1.39325 45 O 0.00018 -0.00221 1.38785 46 O 0.00007 0.00314 1.38775 47 Ru 0.00010 0.00004 1.69387 48 Ru 0.00011 0.03134 -2.36621 49 Ru -0.00003 -0.00132 0.20952 50 Ru -0.00092 0.01042 -0.33414 51 Ru -0.00004 0.00350 -0.00162 52 Ru -0.00082 0.14494 -0.14572 53 Ru 0.00203 -0.00748 -1.53501 54 Ru 0.00148 0.04559 0.17751 55 Ru 0.00005 -0.00919 1.70276 56 Ru -0.00027 -0.00014 -2.34391 57 Ru -0.00003 -0.08525 0.12109 58 Ru -0.00000 0.00207 -0.36486 59 Ru -0.00101 0.02859 0.02316 60 Ru -0.00028 0.00090 0.01087 61 Ru 0.00003 0.00893 1.70280 62 Ru 0.00005 -0.03178 -2.36637 63 Ru -0.00019 0.07780 0.11798 64 Ru -0.00040 -0.00766 -0.33304 65 Ru 0.00004 -0.02312 0.02001 66 Ru 0.00060 -0.14168 -0.14471 67 Ru -0.00175 -0.04941 0.16958 68 Ni -0.00059 -0.02970 0.02688 69 Ni 0.00143 0.03362 0.03034 70 O 0.03427 -0.06421 0.15264 71 Ni 0.00049 0.00694 -0.04009 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197625 -0.001071 20.163442 ( 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 -0.002751 -0.004063 23.384262 ( 0.0000, 0.0000, 0.0000) 9 O 3.197873 -0.002457 22.762936 ( 0.0000, 0.0000, 0.0000) 10 O 1.240810 1.538946 21.424044 ( 0.0000, 0.0000, 0.0000) 11 O 5.154093 1.539020 21.423208 ( 0.0000, 0.0000, 0.0000) 12 O -0.002965 0.000330 25.770673 ( 0.0000, 0.0000, 0.0000) 13 O 4.413204 1.577633 24.731971 ( 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 3.197652 3.088683 20.163154 ( 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 -0.003024 3.079086 23.364819 ( 0.0000, 0.0000, 0.0000) 23 O 3.197868 3.109777 22.593151 ( 0.0000, 0.0000, 0.0000) 24 O 1.245596 4.660791 21.411667 ( 0.0000, 0.0000, 0.0000) 25 O 5.149524 4.660973 21.411211 ( 0.0000, 0.0000, 0.0000) 26 O -0.003759 3.031757 25.898593 ( 0.0000, 0.0000, 0.0000) 27 O 4.388249 4.661934 24.829877 ( 0.0000, 0.0000, 0.0000) 28 O 2.003000 4.661839 24.828733 ( 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 3.197543 6.233634 20.162942 ( 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 -0.001939 6.247066 23.365448 ( 0.0000, 0.0000, 0.0000) 38 O 3.197550 6.214130 22.594509 ( 0.0000, 0.0000, 0.0000) 39 O 1.240865 7.783719 21.421326 ( 0.0000, 0.0000, 0.0000) 40 O 5.154135 7.783507 21.420556 ( 0.0000, 0.0000, 0.0000) 41 O -0.001101 6.290802 25.898645 ( 0.0000, 0.0000, 0.0000) 42 O 4.412066 7.747480 24.740582 ( 0.0000, 0.0000, 0.0000) 43 O 1.979433 7.748260 24.738693 ( 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 -0.000388 -0.001913 21.432628 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197555 1.540883 21.454300 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195563 -0.000246 24.644983 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002604 1.627271 24.745824 ( 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 -0.000290 3.107777 21.448124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197599 4.661645 21.416477 ( 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 -0.000240 6.215123 21.448428 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197558 7.781453 21.453827 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002263 7.698679 24.749703 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195806 6.145008 24.550306 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195508 3.180638 24.545797 ( 0.0000, 0.0000, 1.1000) 70 O 1.976845 1.577849 24.725864 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002244 4.661769 24.674090 ( 0.0000, 0.0000, 1.1000) 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 02:54:42 -2.05 +inf -509.904737 2 1 +0.0163 iter: 2 02:55:42 -1.86 -1.92 -541.721020 4 1 +0.0086 iter: 3 02:56:42 -2.18 -1.39 -508.494461 4 1 +0.0040 iter: 4 02:57:41 -2.81 -2.21 -507.908203 3 1 +0.0061 iter: 5 02:58:41 -3.10 -2.68 -507.843725 2 1 +0.0113 iter: 6 02:59:41 -4.22 -2.85 -507.852234 3 1 +0.0107 iter: 7 03:00:41 -4.20 -2.93 -507.824512 3 1 +0.0166 iter: 8 03:01:40 -4.66 -3.21 -507.822905 2 1 +0.0137 iter: 9 03:02:40 -4.66 -3.42 -507.819745 2 1 +0.0089 iter: 10 03:03:41 -5.01 -3.40 -507.820208 2 1 +0.0045 iter: 11 03:04:40 -5.48 -3.57 -507.819755 2 1 -0.0026 iter: 12 03:05:40 -5.83 -3.56 -507.820513 2 1 -0.0015 iter: 13 03:06:40 -6.05 -3.67 -507.820134 2 1 -0.0062 iter: 14 03:07:41 -5.92 -3.70 -507.820970 3 1 -0.0099 iter: 15 03:08:41 -5.70 -3.71 -507.820280 2 1 -0.0025 iter: 16 03:09:40 -5.71 -3.85 -507.821015 2 1 -0.0049 iter: 17 03:10:40 -5.75 -3.76 -507.820060 2 1 +0.0041 iter: 18 03:11:41 -5.91 -3.98 -507.820379 2 1 +0.0044 iter: 19 03:12:40 -6.05 -3.92 -507.819734 2 1 +0.0052 iter: 20 03:13:40 -6.19 -4.05 -507.819997 2 1 +0.0083 Converged after 20 iterations. Dipole moment: (-58.479613, -43.708769, -0.140815) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004450) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000026) 1 O ( 0.000000, 0.000000, 0.000018) 2 O ( 0.000000, 0.000000, 0.000034) 3 O ( 0.000000, 0.000000, 0.000034) 4 O ( 0.000000, 0.000000, 0.000055) 5 O ( 0.000000, 0.000000, 0.000059) 6 O ( 0.000000, 0.000000, -0.000009) 7 O ( 0.000000, 0.000000, -0.000009) 8 O ( 0.000000, 0.000000, -0.000141) 9 O ( 0.000000, 0.000000, -0.000169) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000412) 13 O ( 0.000000, 0.000000, -0.000348) 14 O ( 0.000000, 0.000000, -0.000016) 15 O ( 0.000000, 0.000000, -0.000007) 16 O ( 0.000000, 0.000000, 0.000009) 17 O ( 0.000000, 0.000000, 0.000009) 18 O ( 0.000000, 0.000000, 0.000035) 19 O ( 0.000000, 0.000000, 0.000027) 20 O ( 0.000000, 0.000000, -0.000010) 21 O ( 0.000000, 0.000000, -0.000010) 22 O ( 0.000000, 0.000000, 0.000299) 23 O ( 0.000000, 0.000000, 0.000205) 24 O ( 0.000000, 0.000000, -0.000050) 25 O ( 0.000000, 0.000000, -0.000049) 26 O ( 0.000000, 0.000000, 0.000320) 27 O ( 0.000000, 0.000000, -0.000041) 28 O ( 0.000000, 0.000000, -0.000043) 29 O ( 0.000000, 0.000000, -0.000017) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, 0.000033) 32 O ( 0.000000, 0.000000, 0.000033) 33 O ( 0.000000, 0.000000, 0.000034) 34 O ( 0.000000, 0.000000, 0.000028) 35 O ( 0.000000, 0.000000, -0.000009) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.000279) 38 O ( 0.000000, 0.000000, 0.000201) 39 O ( 0.000000, 0.000000, -0.000006) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000187) 42 O ( 0.000000, 0.000000, -0.000340) 43 O ( 0.000000, 0.000000, -0.000342) 44 O ( 0.000000, 0.000000, 0.000047) 45 O ( 0.000000, 0.000000, 0.000079) 46 O ( 0.000000, 0.000000, 0.000077) 47 Ru ( 0.000000, 0.000000, 0.000807) 48 Ru ( 0.000000, 0.000000, 0.000150) 49 Ru ( 0.000000, 0.000000, -0.000288) 50 Ru ( 0.000000, 0.000000, 0.000127) 51 Ru ( 0.000000, 0.000000, -0.000715) 52 Ru ( 0.000000, 0.000000, 0.001417) 53 Ru ( 0.000000, 0.000000, -0.005539) 54 Ru ( 0.000000, 0.000000, 0.001641) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, 0.000448) 57 Ru ( 0.000000, 0.000000, -0.000128) 58 Ru ( 0.000000, 0.000000, 0.000221) 59 Ru ( 0.000000, 0.000000, -0.000786) 60 Ru ( 0.000000, 0.000000, -0.000615) 61 Ru ( 0.000000, 0.000000, 0.000008) 62 Ru ( 0.000000, 0.000000, 0.000152) 63 Ru ( 0.000000, 0.000000, -0.000124) 64 Ru ( 0.000000, 0.000000, 0.000103) 65 Ru ( 0.000000, 0.000000, -0.000737) 66 Ru ( 0.000000, 0.000000, 0.001397) 67 Ru ( 0.000000, 0.000000, 0.001232) 68 Ni ( 0.000000, 0.000000, 0.000796) 69 Ni ( 0.000000, 0.000000, 0.000793) 70 O ( 0.000000, 0.000000, -0.000351) 71 Ni ( 0.000000, 0.000000, 0.003130) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +371.560967 Potential: -523.856477 External: +0.000000 XC: -378.476740 Entropy (-ST): -0.515895 Local: +23.210200 -------------------------- Free energy: -508.077945 Extrapolated: -507.819997 Dipole-layer corrected work functions: 5.690493, 6.117712 eV Spin contamination: 0.013586 electrons Fermi level: -5.90410 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.92975 0.20849 -5.92992 0.20876 0 335 -5.90430 0.16699 -5.90406 0.16660 0 336 -5.87277 0.11610 -5.87364 0.11741 0 337 -5.85512 0.09099 -5.85457 0.09026 1 334 -5.93752 0.22038 -5.93674 0.21921 1 335 -5.90860 0.17416 -5.90828 0.17362 1 336 -5.90625 0.17025 -5.90586 0.16959 1 337 -5.86620 0.10635 -5.86586 0.10587 No gap Forces in eV/Ang: 0 O 0.00005 -0.00142 -0.30663 1 O 0.00003 0.00018 0.55601 2 O -0.46151 0.00306 -0.67429 3 O 0.46133 0.00309 -0.67434 4 O -0.00060 0.00160 0.01123 5 O 0.00099 -0.00193 0.34273 6 O 0.02932 -0.00714 -0.05752 7 O -0.02933 -0.00725 -0.05727 8 O 0.00966 0.01110 0.08049 9 O 0.00094 0.00595 -0.64163 10 O -0.00887 0.02120 0.03016 11 O 0.00704 0.02033 0.03027 12 O -0.00573 -0.00441 0.09299 13 O -0.06219 -0.05299 0.02407 14 O 0.00011 0.00170 -0.34362 15 O 0.00011 0.01006 0.51684 16 O -0.44827 0.00003 -0.68341 17 O 0.44822 0.00003 -0.68352 18 O -0.00073 0.01665 -0.00676 19 O 0.00072 -0.13131 0.66566 20 O -0.03491 -0.00142 0.00695 21 O 0.03481 -0.00154 0.00694 22 O 0.01100 0.05344 0.05467 23 O -0.00059 0.05706 0.06860 24 O 0.01740 0.00152 -0.02441 25 O -0.01882 0.00126 -0.02530 26 O -0.00031 0.20352 -0.01411 27 O -0.01213 0.00068 0.06526 28 O 0.01515 0.00276 0.06586 29 O 0.00006 -0.00320 -0.34255 30 O 0.00009 -0.00925 0.51619 31 O -0.46140 -0.00311 -0.67436 32 O 0.46139 -0.00309 -0.67440 33 O -0.00036 -0.01414 -0.00619 34 O 0.00070 0.11395 0.66715 35 O 0.02813 0.00473 -0.05596 36 O -0.02823 0.00481 -0.05588 37 O 0.00584 -0.05421 0.05203 38 O 0.00091 -0.05970 0.06912 39 O -0.00587 -0.01364 0.03838 40 O 0.00580 -0.01364 0.03778 41 O -0.00207 -0.19243 -0.01213 42 O -0.06595 0.04046 -0.00427 43 O 0.05531 0.04716 -0.00561 44 O -0.00005 0.00049 1.38784 45 O 0.00017 -0.00197 1.38349 46 O 0.00007 0.00289 1.38330 47 Ru 0.00009 0.00007 1.71065 48 Ru 0.00011 0.03016 -2.35891 49 Ru -0.00004 -0.00124 0.21377 50 Ru -0.00082 0.01070 -0.33562 51 Ru 0.00003 0.00306 0.03163 52 Ru -0.00090 0.12265 -0.17170 53 Ru 0.00105 -0.00849 -0.78973 54 Ru 0.00113 0.02537 0.17179 55 Ru 0.00005 -0.00985 1.71884 56 Ru -0.00027 -0.00005 -2.33797 57 Ru -0.00006 -0.08577 0.11121 58 Ru 0.00000 0.00176 -0.36727 59 Ru -0.00092 0.01356 0.03472 60 Ru -0.00043 0.00085 0.01248 61 Ru 0.00003 0.00958 1.71886 62 Ru 0.00004 -0.03067 -2.35905 63 Ru -0.00022 0.07817 0.10834 64 Ru -0.00035 -0.00785 -0.33458 65 Ru -0.00000 -0.00820 0.03307 66 Ru 0.00037 -0.12012 -0.17049 67 Ru -0.00203 -0.02877 0.16167 68 Ni -0.00087 -0.01934 0.03759 69 Ni 0.00124 0.02009 0.04123 70 O 0.06684 -0.06691 0.05258 71 Ni 0.00036 0.00532 -0.04895 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197605 -0.001002 20.164334 ( 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 -0.002452 -0.003679 23.386886 ( 0.0000, 0.0000, 0.0000) 9 O 3.197899 -0.002381 22.748104 ( 0.0000, 0.0000, 0.0000) 10 O 1.240514 1.539513 21.425213 ( 0.0000, 0.0000, 0.0000) 11 O 5.154322 1.539561 21.424372 ( 0.0000, 0.0000, 0.0000) 12 O -0.003174 0.000206 25.773784 ( 0.0000, 0.0000, 0.0000) 13 O 4.411923 1.575750 24.735009 ( 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 3.197625 3.088215 20.163269 ( 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 -0.002709 3.081715 23.366384 ( 0.0000, 0.0000, 0.0000) 23 O 3.197845 3.111666 22.595418 ( 0.0000, 0.0000, 0.0000) 24 O 1.246363 4.660855 21.410856 ( 0.0000, 0.0000, 0.0000) 25 O 5.148711 4.661032 21.410368 ( 0.0000, 0.0000, 0.0000) 26 O -0.003766 3.039476 25.898289 ( 0.0000, 0.0000, 0.0000) 27 O 4.387488 4.661959 24.832059 ( 0.0000, 0.0000, 0.0000) 28 O 2.003829 4.661963 24.830927 ( 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 3.197531 6.234150 20.163075 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001789 6.244373 23.366939 ( 0.0000, 0.0000, 0.0000) 38 O 3.197591 6.212159 22.596788 ( 0.0000, 0.0000, 0.0000) 39 O 1.240669 7.783409 21.422769 ( 0.0000, 0.0000, 0.0000) 40 O 5.154325 7.783190 21.421971 ( 0.0000, 0.0000, 0.0000) 41 O -0.001175 6.283346 25.898383 ( 0.0000, 0.0000, 0.0000) 42 O 4.410584 7.748914 24.742650 ( 0.0000, 0.0000, 0.0000) 43 O 1.980635 7.749963 24.740755 ( 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 -0.000389 -0.001800 21.433133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197526 1.545765 21.449444 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195660 -0.000482 24.604983 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002561 1.628377 24.751147 ( 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 -0.000322 3.108663 21.449170 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197587 4.661671 21.417101 ( 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 -0.000241 6.214417 21.449386 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197575 7.776677 21.449013 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002340 7.697450 24.754729 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195786 6.144192 24.551365 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195551 3.181526 24.546981 ( 0.0000, 0.0000, 1.1000) 70 O 1.978358 1.575478 24.729678 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002229 4.661978 24.672556 ( 0.0000, 0.0000, 1.1000) 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 03:15:54 -2.03 +inf -509.472329 3 1 +0.0118 iter: 2 03:16:54 -1.97 -1.98 -534.088464 4 1 +0.0076 iter: 3 03:17:54 -2.26 -1.45 -508.299883 4 1 +0.0071 iter: 4 03:18:53 -2.89 -2.30 -507.911034 3 1 +0.0122 iter: 5 03:19:53 -3.27 -2.82 -507.871525 2 1 +0.0184 iter: 6 03:20:52 -4.28 -3.09 -507.887654 2 1 +0.0154 iter: 7 03:21:52 -4.20 -2.97 -507.865413 3 1 +0.0202 iter: 8 03:22:52 -4.61 -3.18 -507.862138 2 1 +0.0192 iter: 9 03:23:52 -4.68 -3.43 -507.861275 2 1 +0.0244 iter: 10 03:24:51 -5.15 -3.48 -507.862492 2 1 +0.0233 iter: 11 03:25:50 -5.89 -3.54 -507.861507 2 1 +0.0329 iter: 12 03:26:50 -5.94 -3.59 -507.862187 2 1 +0.0259 iter: 13 03:27:50 -5.92 -3.68 -507.862174 2 1 +0.0423 iter: 14 03:28:50 -5.78 -3.73 -507.863350 3 1 +0.0291 iter: 15 03:29:50 -5.93 -3.62 -507.861673 2 1 +0.0539 iter: 16 03:30:50 -5.86 -3.72 -507.862151 2 1 +0.0301 iter: 17 03:31:50 -5.70 -3.90 -507.861903 2 1 +0.0661 iter: 18 03:32:50 -5.88 -4.00 -507.862144 2 1 +0.0311 iter: 19 03:33:49 -6.19 -3.91 -507.861252 2 1 +0.0825 iter: 20 03:34:49 -6.25 -3.87 -507.861622 2 1 +0.0293 iter: 21 03:35:49 -6.13 -4.09 -507.861714 2 1 +0.1017 Converged after 21 iterations. Dipole moment: (-58.505367, -43.741204, -0.147396) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.065961) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, -0.000115) 2 O ( 0.000000, 0.000000, -0.000023) 3 O ( 0.000000, 0.000000, -0.000023) 4 O ( 0.000000, 0.000000, 0.000180) 5 O ( 0.000000, 0.000000, 0.000045) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, -0.000043) 9 O ( 0.000000, 0.000000, -0.000223) 10 O ( 0.000000, 0.000000, 0.000094) 11 O ( 0.000000, 0.000000, 0.000095) 12 O ( 0.000000, 0.000000, 0.000758) 13 O ( 0.000000, 0.000000, 0.000260) 14 O ( 0.000000, 0.000000, 0.000037) 15 O ( 0.000000, 0.000000, -0.000173) 16 O ( 0.000000, 0.000000, -0.000020) 17 O ( 0.000000, 0.000000, -0.000020) 18 O ( 0.000000, 0.000000, 0.000093) 19 O ( 0.000000, 0.000000, 0.000040) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, 0.000889) 23 O ( 0.000000, 0.000000, 0.001656) 24 O ( 0.000000, 0.000000, -0.000023) 25 O ( 0.000000, 0.000000, -0.000023) 26 O ( 0.000000, 0.000000, 0.000441) 27 O ( 0.000000, 0.000000, 0.001729) 28 O ( 0.000000, 0.000000, 0.001732) 29 O ( 0.000000, 0.000000, 0.000036) 30 O ( 0.000000, 0.000000, -0.000172) 31 O ( 0.000000, 0.000000, -0.000023) 32 O ( 0.000000, 0.000000, -0.000023) 33 O ( 0.000000, 0.000000, 0.000087) 34 O ( 0.000000, 0.000000, 0.000041) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000863) 38 O ( 0.000000, 0.000000, 0.001735) 39 O ( 0.000000, 0.000000, 0.000095) 40 O ( 0.000000, 0.000000, 0.000094) 41 O ( 0.000000, 0.000000, 0.000293) 42 O ( 0.000000, 0.000000, 0.000284) 43 O ( 0.000000, 0.000000, 0.000282) 44 O ( 0.000000, 0.000000, -0.000526) 45 O ( 0.000000, 0.000000, -0.000526) 46 O ( 0.000000, 0.000000, -0.000531) 47 Ru ( 0.000000, 0.000000, 0.000084) 48 Ru ( 0.000000, 0.000000, -0.001975) 49 Ru ( 0.000000, 0.000000, -0.000565) 50 Ru ( 0.000000, 0.000000, 0.000125) 51 Ru ( 0.000000, 0.000000, 0.000504) 52 Ru ( 0.000000, 0.000000, 0.004754) 53 Ru ( 0.000000, 0.000000, -0.003886) 54 Ru ( 0.000000, 0.000000, 0.002835) 55 Ru ( 0.000000, 0.000000, -0.000228) 56 Ru ( 0.000000, 0.000000, -0.002182) 57 Ru ( 0.000000, 0.000000, -0.000275) 58 Ru ( 0.000000, 0.000000, 0.000350) 59 Ru ( 0.000000, 0.000000, -0.000209) 60 Ru ( 0.000000, 0.000000, -0.001935) 61 Ru ( 0.000000, 0.000000, -0.000223) 62 Ru ( 0.000000, 0.000000, -0.002000) 63 Ru ( 0.000000, 0.000000, -0.000257) 64 Ru ( 0.000000, 0.000000, 0.000103) 65 Ru ( 0.000000, 0.000000, -0.000182) 66 Ru ( 0.000000, 0.000000, 0.004791) 67 Ru ( 0.000000, 0.000000, 0.002380) 68 Ni ( 0.000000, 0.000000, 0.020434) 69 Ni ( 0.000000, 0.000000, 0.019751) 70 O ( 0.000000, 0.000000, 0.000259) 71 Ni ( 0.000000, 0.000000, 0.009206) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +372.861084 Potential: -524.973154 External: +0.000000 XC: -378.684775 Entropy (-ST): -0.515181 Local: +23.192721 -------------------------- Free energy: -508.119304 Extrapolated: -507.861714 Dipole-layer corrected work functions: 5.692055, 6.139242 eV Spin contamination: 0.021176 electrons Fermi level: -5.91565 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.94087 0.20783 -5.93958 0.20581 0 335 -5.91287 0.16204 -5.91198 0.16055 0 336 -5.88338 0.11468 -5.87715 0.10549 0 337 -5.86729 0.09182 -5.86305 0.08628 1 334 -5.95635 0.23099 -5.94791 0.21865 1 335 -5.92578 0.18350 -5.91817 0.17087 1 336 -5.91815 0.17083 -5.91577 0.16686 1 337 -5.88293 0.11400 -5.87881 0.10791 No gap Forces in eV/Ang: 0 O 0.00006 -0.00131 -0.31077 1 O 0.00002 0.00021 0.55141 2 O -0.46197 0.00350 -0.67388 3 O 0.46182 0.00353 -0.67390 4 O -0.00055 0.00033 -0.02819 5 O 0.00080 -0.00209 0.35920 6 O 0.02584 -0.00989 -0.05650 7 O -0.02586 -0.01000 -0.05634 8 O 0.00977 0.00614 0.06653 9 O 0.00007 0.00092 -0.75902 10 O -0.00658 0.02852 0.01090 11 O 0.00549 0.02764 0.01070 12 O 0.00053 -0.00525 0.09423 13 O -0.07247 -0.04176 -0.09229 14 O 0.00008 0.00214 -0.34467 15 O 0.00012 0.00894 0.51703 16 O -0.44851 0.00004 -0.68414 17 O 0.44848 0.00004 -0.68422 18 O -0.00051 0.08284 -0.04279 19 O 0.00055 -0.13293 0.67361 20 O -0.03494 -0.00139 0.00874 21 O 0.03485 -0.00147 0.00866 22 O 0.00933 -0.00686 0.05792 23 O -0.00090 0.04301 0.04607 24 O 0.00405 0.00077 -0.01706 25 O -0.00553 0.00065 -0.01770 26 O 0.00578 0.10311 -0.00875 27 O 0.00284 0.00064 0.07065 28 O 0.00061 0.00037 0.07249 29 O 0.00005 -0.00363 -0.34368 30 O 0.00010 -0.00823 0.51657 31 O -0.46186 -0.00356 -0.67395 32 O 0.46186 -0.00354 -0.67397 33 O -0.00022 -0.07956 -0.04221 34 O 0.00070 0.11673 0.67505 35 O 0.02472 0.00755 -0.05485 36 O -0.02485 0.00763 -0.05484 37 O 0.00434 0.00721 0.05341 38 O 0.00034 -0.04585 0.04819 39 O -0.00444 -0.02219 0.01750 40 O 0.00440 -0.02178 0.01722 41 O -0.00100 -0.07608 -0.00591 42 O -0.07626 0.03770 -0.10217 43 O 0.06564 0.03947 -0.10749 44 O -0.00007 0.00051 1.37533 45 O 0.00014 -0.00222 1.37272 46 O 0.00006 0.00310 1.37243 47 Ru 0.00008 0.00009 1.71321 48 Ru 0.00010 0.02922 -2.36664 49 Ru -0.00003 -0.00117 0.22110 50 Ru -0.00068 0.01128 -0.32992 51 Ru 0.00014 0.00283 0.06306 52 Ru -0.00099 0.11292 -0.20498 53 Ru 0.00268 -0.00842 -0.20960 54 Ru 0.00074 0.00694 0.15913 55 Ru 0.00005 -0.01024 1.72118 56 Ru -0.00028 0.00003 -2.34711 57 Ru -0.00008 -0.08194 0.10431 58 Ru -0.00002 0.00150 -0.36357 59 Ru -0.00070 -0.00204 0.03467 60 Ru -0.00064 0.00080 0.00729 61 Ru 0.00002 0.00997 1.72120 62 Ru 0.00002 -0.02981 -2.36678 63 Ru -0.00023 0.07436 0.10152 64 Ru -0.00028 -0.00847 -0.32892 65 Ru -0.00012 0.00711 0.03401 66 Ru -0.00009 -0.10952 -0.20347 67 Ru -0.00260 -0.00883 0.14586 68 Ni -0.00109 -0.00771 0.04518 69 Ni 0.00065 0.00423 0.04928 70 O 0.06946 -0.05098 -0.06511 71 Ni 0.00034 0.00337 -0.04759 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197579 -0.000943 20.164523 ( 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 -0.002028 -0.003269 23.390194 ( 0.0000, 0.0000, 0.0000) 9 O 3.197912 -0.002367 22.723488 ( 0.0000, 0.0000, 0.0000) 10 O 1.240146 1.540509 21.426311 ( 0.0000, 0.0000, 0.0000) 11 O 5.154616 1.540520 21.425454 ( 0.0000, 0.0000, 0.0000) 12 O -0.003299 0.000007 25.778287 ( 0.0000, 0.0000, 0.0000) 13 O 4.409895 1.573363 24.736300 ( 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 3.197593 3.089292 20.162399 ( 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 -0.002308 3.083805 23.368679 ( 0.0000, 0.0000, 0.0000) 23 O 3.197806 3.113949 22.598006 ( 0.0000, 0.0000, 0.0000) 24 O 1.247097 4.660925 21.409906 ( 0.0000, 0.0000, 0.0000) 25 O 5.147913 4.661098 21.409379 ( 0.0000, 0.0000, 0.0000) 26 O -0.003624 3.047744 25.898099 ( 0.0000, 0.0000, 0.0000) 27 O 4.386811 4.661994 24.835305 ( 0.0000, 0.0000, 0.0000) 28 O 2.004623 4.662075 24.834224 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197517 6.233172 20.162227 ( 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 -0.001608 6.242230 23.369088 ( 0.0000, 0.0000, 0.0000) 38 O 3.197633 6.209761 22.599433 ( 0.0000, 0.0000, 0.0000) 39 O 1.240418 7.782742 21.424211 ( 0.0000, 0.0000, 0.0000) 40 O 5.154569 7.782527 21.423383 ( 0.0000, 0.0000, 0.0000) 41 O -0.001251 6.275876 25.898278 ( 0.0000, 0.0000, 0.0000) 42 O 4.408332 7.750873 24.743045 ( 0.0000, 0.0000, 0.0000) 43 O 1.982489 7.752163 24.741033 ( 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 -0.000386 -0.001646 21.434749 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197482 1.552463 21.441895 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195818 -0.000802 24.564985 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002517 1.629459 24.758052 ( 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 -0.000361 3.109537 21.450711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197566 4.661707 21.417910 ( 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 -0.000245 6.213786 21.450827 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197587 7.770148 21.441535 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002472 7.696235 24.761145 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195750 6.143365 24.553042 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195597 3.182343 24.548842 ( 0.0000, 0.0000, 1.1000) 70 O 1.980507 1.572538 24.732072 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002208 4.662221 24.670387 ( 0.0000, 0.0000, 1.1000) 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 03:38:02 -1.98 +inf -508.010671 3 1 +0.1236 iter: 2 03:39:02 -2.69 -2.59 -510.131094 3 1 +0.1097 iter: 3 03:40:01 -3.19 -1.91 -507.900747 3 1 +0.1764 iter: 4 03:41:01 -3.79 -3.03 -507.896416 2 1 +0.2043 iter: 5 03:42:01 -4.37 -3.30 -507.892681 2 1 +0.1738 iter: 6 03:43:01 -4.37 -3.31 -507.892458 3 1 +0.2035 iter: 7 03:44:01 -4.75 -3.38 -507.888738 2 1 +0.1172 iter: 8 03:45:01 -5.01 -3.50 -507.889917 2 1 +0.1364 iter: 9 03:46:00 -5.41 -3.46 -507.888447 2 1 +0.1621 iter: 10 03:47:00 -5.77 -3.58 -507.888434 2 1 +0.1489 iter: 11 03:48:00 -5.71 -3.64 -507.888509 2 1 +0.2118 iter: 12 03:49:00 -5.62 -3.57 -507.889139 2 1 +0.1732 iter: 13 03:50:00 -5.73 -3.73 -507.889006 2 1 +0.2688 iter: 14 03:51:00 -5.54 -3.76 -507.889113 2 1 +0.1863 iter: 15 03:52:00 -5.60 -3.89 -507.889385 2 1 +0.3347 iter: 16 03:53:00 -5.52 -3.96 -507.889865 2 1 +0.2102 iter: 17 03:54:00 -5.47 -3.83 -507.890044 2 1 +0.4230 iter: 18 03:55:00 -5.34 -4.09 -507.890122 2 1 +0.2382 iter: 19 03:55:58 -5.24 -4.04 -507.891265 2 1 +0.5512 iter: 20 03:56:58 -5.16 -4.08 -507.891382 2 1 +0.3182 iter: 21 03:57:58 -5.00 -4.09 -507.893932 2 1 +0.7498 iter: 22 03:58:57 -4.94 -4.09 -507.893396 2 1 +0.4738 iter: 23 03:59:57 -4.73 -4.08 -507.899865 2 1 +1.0479 iter: 24 04:00:57 -4.75 -4.07 -507.897643 2 1 +0.7775 iter: 25 04:01:55 -4.48 -3.95 -507.913225 2 1 +1.4627 iter: 26 04:02:53 -4.65 -3.90 -507.906716 2 1 +1.3063 iter: 27 04:03:52 -4.10 -3.88 -507.944073 2 1 +1.9625 iter: 28 04:04:52 -4.42 -3.40 -507.960557 2 1 +2.3489 iter: 29 04:05:53 -4.22 -3.43 -507.938444 2 1 +1.2194 iter: 30 04:06:55 -4.75 -3.50 -507.957102 2 1 +1.5625 iter: 31 04:07:54 -4.56 -3.66 -507.933970 3 1 +1.0549 iter: 32 04:08:53 -4.42 -3.50 -507.974846 2 1 +1.6528 iter: 33 04:09:52 -4.38 -3.60 -507.998427 3 1 +1.6921 iter: 34 04:10:51 -4.55 -3.29 -508.013164 2 1 +1.7751 iter: 35 04:11:51 -5.00 -3.40 -507.994876 3 1 +1.7346 iter: 36 04:12:50 -4.73 -3.51 -508.002718 3 1 +1.8182 iter: 37 04:13:50 -4.66 -3.31 -508.019922 2 1 +1.8641 iter: 38 04:14:49 -4.94 -3.30 -508.018123 3 1 +1.8545 iter: 39 04:15:47 -4.57 -3.40 -508.049986 2 1 +1.7741 iter: 40 04:16:46 -4.55 -3.08 -508.029253 3 1 +1.8258 iter: 41 04:17:45 -4.60 -3.38 -508.039886 2 1 +1.7641 iter: 42 04:18:44 -4.69 -3.34 -508.022602 2 1 +1.9237 iter: 43 04:19:44 -4.45 -3.36 -508.029090 2 1 +2.2433 iter: 44 04:20:42 -4.88 -2.99 -508.037065 2 1 +2.2093 iter: 45 04:21:42 -4.63 -3.17 -508.030928 2 1 +2.1873 iter: 46 04:22:40 -4.50 -3.33 -508.036548 2 1 +2.1624 iter: 47 04:23:40 -4.65 -3.26 -508.040607 3 1 +2.2659 iter: 48 04:24:39 -4.59 -3.11 -508.037458 2 1 +2.1198 iter: 49 04:25:38 -4.72 -3.30 -508.042104 2 1 +2.0660 iter: 50 04:26:37 -4.74 -3.28 -508.029436 2 1 +2.2009 iter: 51 04:27:36 -4.51 -3.43 -508.023838 2 1 +2.3484 iter: 52 04:28:35 -4.84 -3.46 -508.029195 2 1 +2.3876 iter: 53 04:29:34 -5.25 -3.29 -508.027271 2 1 +2.3612 iter: 54 04:30:33 -5.14 -3.48 -508.028776 2 1 +2.3931 iter: 55 04:31:32 -5.40 -3.59 -508.027420 2 1 +2.4138 iter: 56 04:32:31 -5.54 -3.73 -508.030656 2 1 +2.4406 iter: 57 04:33:31 -5.62 -3.51 -508.029381 2 1 +2.3996 iter: 58 04:34:30 -5.42 -3.78 -508.031824 2 1 +2.4179 iter: 59 04:35:30 -5.24 -3.80 -508.027753 2 1 +2.4116 iter: 60 04:36:29 -5.20 -3.83 -508.027421 2 1 +2.4772 iter: 61 04:37:29 -5.66 -3.84 -508.030032 2 1 +2.4929 iter: 62 04:38:28 -5.08 -3.74 -508.027154 2 1 +2.4728 iter: 63 04:39:27 -5.28 -3.83 -508.029685 2 1 +2.5690 iter: 64 04:40:26 -5.16 -3.88 -508.027166 2 1 +2.4378 iter: 65 04:41:25 -5.38 -3.84 -508.029061 2 1 +2.5283 iter: 66 04:42:24 -5.50 -3.77 -508.026794 2 1 +2.3888 iter: 67 04:43:22 -5.37 -3.78 -508.025575 2 1 +2.2886 iter: 68 04:44:21 -5.31 -3.83 -508.026560 2 1 +2.2208 iter: 69 04:45:21 -5.30 -3.86 -508.029217 2 1 +2.3039 iter: 70 04:46:20 -5.65 -3.33 -508.028183 2 1 +2.2523 iter: 71 04:47:19 -5.69 -4.03 -508.029700 2 1 +2.2720 iter: 72 04:48:18 -4.47 -3.96 -508.038697 2 1 +2.3921 iter: 73 04:49:17 -4.48 -3.60 -508.043085 2 1 +2.4892 iter: 74 04:50:16 -5.37 -3.37 -508.041966 2 1 +2.4687 iter: 75 04:51:15 -5.31 -3.49 -508.043075 2 1 +2.4995 iter: 76 04:52:14 -5.03 -3.45 -508.042225 2 1 +2.4509 iter: 77 04:53:13 -5.14 -3.42 -508.053727 2 1 +2.3754 iter: 78 04:54:12 -4.99 -3.02 -508.041607 2 1 +2.4262 iter: 79 04:55:11 -4.92 -3.36 -508.041589 2 1 +2.4329 iter: 80 04:56:10 -5.04 -3.40 -508.041534 2 1 +2.5011 iter: 81 04:57:09 -5.57 -3.42 -508.042962 2 1 +2.4972 iter: 82 04:58:08 -5.52 -3.36 -508.040853 2 1 +2.5071 iter: 83 04:59:07 -5.35 -3.49 -508.040323 2 1 +2.4948 iter: 84 05:00:06 -5.51 -3.53 -508.039876 2 1 +2.5409 iter: 85 05:01:05 -5.49 -3.56 -508.039494 2 1 +2.5137 iter: 86 05:02:04 -5.46 -3.59 -508.038933 2 1 +2.6131 iter: 87 05:03:03 -5.63 -3.63 -508.037926 2 1 +2.4793 iter: 88 05:04:02 -5.52 -3.69 -508.037187 2 1 +2.3667 iter: 89 05:05:01 -5.57 -3.72 -508.037333 2 1 +2.3038 iter: 90 05:06:00 -5.76 -3.72 -508.037060 2 1 +2.3974 iter: 91 05:07:00 -5.67 -3.48 -508.036526 2 1 +2.3609 iter: 92 05:07:59 -5.86 -3.93 -508.036606 2 1 +2.3849 iter: 93 05:08:58 -6.06 -3.97 -508.036395 2 1 +2.3546 iter: 94 05:09:57 -6.05 -4.04 -508.036730 2 1 +2.3583 Converged after 94 iterations. Dipole moment: (-58.517668, -43.763850, -0.153619) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.350680) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004082) 1 O ( 0.000000, 0.000000, 0.004001) 2 O ( 0.000000, 0.000000, 0.003899) 3 O ( 0.000000, 0.000000, 0.003902) 4 O ( 0.000000, 0.000000, -0.001874) 5 O ( 0.000000, 0.000000, -0.003654) 6 O ( 0.000000, 0.000000, -0.000070) 7 O ( 0.000000, 0.000000, -0.000075) 8 O ( 0.000000, 0.000000, 0.012611) 9 O ( 0.000000, 0.000000, -0.002150) 10 O ( 0.000000, 0.000000, 0.002796) 11 O ( 0.000000, 0.000000, 0.002814) 12 O ( 0.000000, 0.000000, 0.034640) 13 O ( 0.000000, 0.000000, 0.005283) 14 O ( 0.000000, 0.000000, 0.007222) 15 O ( 0.000000, 0.000000, 0.001521) 16 O ( 0.000000, 0.000000, 0.005879) 17 O ( 0.000000, 0.000000, 0.005874) 18 O ( 0.000000, 0.000000, -0.002191) 19 O ( 0.000000, 0.000000, -0.002943) 20 O ( 0.000000, 0.000000, -0.000040) 21 O ( 0.000000, 0.000000, -0.000051) 22 O ( 0.000000, 0.000000, 0.057109) 23 O ( 0.000000, 0.000000, 0.055750) 24 O ( 0.000000, 0.000000, -0.003361) 25 O ( 0.000000, 0.000000, -0.003355) 26 O ( 0.000000, 0.000000, -0.083516) 27 O ( 0.000000, 0.000000, 0.044082) 28 O ( 0.000000, 0.000000, 0.044165) 29 O ( 0.000000, 0.000000, 0.007326) 30 O ( 0.000000, 0.000000, 0.001380) 31 O ( 0.000000, 0.000000, 0.003875) 32 O ( 0.000000, 0.000000, 0.003879) 33 O ( 0.000000, 0.000000, -0.002296) 34 O ( 0.000000, 0.000000, -0.002916) 35 O ( 0.000000, 0.000000, -0.000090) 36 O ( 0.000000, 0.000000, -0.000091) 37 O ( 0.000000, 0.000000, 0.056594) 38 O ( 0.000000, 0.000000, 0.056972) 39 O ( 0.000000, 0.000000, 0.002790) 40 O ( 0.000000, 0.000000, 0.002793) 41 O ( 0.000000, 0.000000, -0.088963) 42 O ( 0.000000, 0.000000, 0.005839) 43 O ( 0.000000, 0.000000, 0.005833) 44 O ( 0.000000, 0.000000, -0.003863) 45 O ( 0.000000, 0.000000, -0.003324) 46 O ( 0.000000, 0.000000, -0.001370) 47 Ru ( 0.000000, 0.000000, 0.037373) 48 Ru ( 0.000000, 0.000000, -0.003740) 49 Ru ( 0.000000, 0.000000, -0.037639) 50 Ru ( 0.000000, 0.000000, -0.011645) 51 Ru ( 0.000000, 0.000000, 0.059608) 52 Ru ( 0.000000, 0.000000, 0.106830) 53 Ru ( 0.000000, 0.000000, -0.062773) 54 Ru ( 0.000000, 0.000000, -0.122800) 55 Ru ( 0.000000, 0.000000, 0.080415) 56 Ru ( 0.000000, 0.000000, -0.036153) 57 Ru ( 0.000000, 0.000000, -0.001952) 58 Ru ( 0.000000, 0.000000, 0.006716) 59 Ru ( 0.000000, 0.000000, -0.005759) 60 Ru ( 0.000000, 0.000000, -0.113186) 61 Ru ( 0.000000, 0.000000, 0.079423) 62 Ru ( 0.000000, 0.000000, 0.011072) 63 Ru ( 0.000000, 0.000000, -0.002252) 64 Ru ( 0.000000, 0.000000, -0.012076) 65 Ru ( 0.000000, 0.000000, -0.006611) 66 Ru ( 0.000000, 0.000000, 0.109377) 67 Ru ( 0.000000, 0.000000, -0.137571) 68 Ni ( 0.000000, 0.000000, 0.720781) 69 Ni ( 0.000000, 0.000000, 0.714609) 70 O ( 0.000000, 0.000000, 0.005379) 71 Ni ( 0.000000, 0.000000, 0.669105) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.249313 Potential: -528.402283 External: +0.000000 XC: -379.840028 Entropy (-ST): -0.457541 Local: +23.185038 -------------------------- Free energy: -508.265501 Extrapolated: -508.036730 Dipole-layer corrected work functions: 5.694733, 6.160801 eV Spin contamination: 1.025626 electrons Fermi level: -5.92777 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.98433 0.25202 -5.91932 0.15262 0 335 -5.96044 0.21927 -5.89931 0.12048 0 336 -5.93241 0.17441 -5.84916 0.05731 0 337 -5.92522 0.16242 -5.83201 0.04280 1 334 -6.03409 0.29781 -5.91574 0.14672 1 335 -5.98041 0.24711 -5.90716 0.13280 1 336 -5.95803 0.21561 -5.83287 0.04345 1 337 -5.92475 0.16164 -5.81181 0.02985 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00108 -0.32102 1 O 0.00007 -0.00057 0.53521 2 O -0.46451 0.00606 -0.68224 3 O 0.46442 0.00608 -0.68223 4 O -0.00066 0.00130 -0.10926 5 O 0.00056 -0.00181 0.36513 6 O 0.02144 -0.01403 -0.05417 7 O -0.02150 -0.01408 -0.05410 8 O 0.00906 0.00409 0.03893 9 O 0.00038 0.01089 -0.62680 10 O -0.00413 0.04954 -0.00844 11 O 0.00281 0.04890 -0.00902 12 O 0.01034 -0.00329 0.00888 13 O -0.02627 -0.07457 -0.11608 14 O 0.00004 0.00008 -0.34707 15 O 0.00012 0.01432 0.51482 16 O -0.45005 0.00004 -0.69102 17 O 0.45005 0.00002 -0.69110 18 O -0.00044 0.12466 0.00144 19 O 0.00057 -0.07747 0.64936 20 O -0.02888 -0.00143 0.00589 21 O 0.02885 -0.00148 0.00574 22 O 0.00685 -0.02947 0.03300 23 O -0.00154 0.05021 0.09088 24 O -0.04308 0.00089 0.03585 25 O 0.04116 0.00069 0.03451 26 O 0.00069 -0.21244 -0.06753 27 O 0.09174 0.00109 0.00451 28 O -0.08919 0.00055 0.00426 29 O 0.00002 -0.00155 -0.34648 30 O 0.00009 -0.01314 0.51401 31 O -0.46491 -0.00609 -0.68231 32 O 0.46495 -0.00607 -0.68229 33 O -0.00010 -0.12261 0.00070 34 O 0.00076 0.06263 0.65119 35 O 0.02065 0.01192 -0.05315 36 O -0.02078 0.01196 -0.05326 37 O 0.00370 0.02471 0.03367 38 O -0.00114 -0.05341 0.10229 39 O 0.00004 -0.04410 -0.00156 40 O -0.00064 -0.04367 -0.00202 41 O -0.00505 0.22858 -0.06570 42 O -0.02888 0.06581 -0.12631 43 O 0.02264 0.07006 -0.13392 44 O 0.00001 0.00017 1.39244 45 O 0.00009 -0.00586 1.36050 46 O 0.00003 0.00691 1.36051 47 Ru 0.00006 0.00004 1.70597 48 Ru -0.00000 0.03765 -2.35896 49 Ru -0.00009 -0.00058 0.24542 50 Ru -0.00047 0.00033 -0.32970 51 Ru 0.00142 0.00320 0.13023 52 Ru -0.00064 0.02428 -0.27388 53 Ru -0.00386 -0.00053 0.39377 54 Ru 0.00068 0.07631 0.29122 55 Ru 0.00003 -0.01624 1.69905 56 Ru -0.00011 -0.00086 -2.32720 57 Ru -0.00022 -0.10239 0.07994 58 Ru -0.00020 0.00120 -0.33326 59 Ru 0.00006 -0.13746 -0.01802 60 Ru -0.00047 0.00322 -0.00812 61 Ru 0.00002 0.01605 1.69915 62 Ru -0.00008 -0.03713 -2.35908 63 Ru -0.00028 0.09444 0.07732 64 Ru -0.00020 0.00238 -0.32959 65 Ru 0.00015 0.13840 -0.01638 66 Ru -0.00065 -0.02414 -0.26725 67 Ru 0.00187 -0.07343 0.27725 68 Ni -0.00123 0.02843 0.12129 69 Ni 0.00061 -0.03426 0.12593 70 O 0.01687 -0.07908 -0.09865 71 Ni 0.00021 0.00136 0.04748 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197557 -0.000899 20.162811 ( 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 -0.001716 -0.003035 23.392044 ( 0.0000, 0.0000, 0.0000) 9 O 3.197919 -0.002182 22.704929 ( 0.0000, 0.0000, 0.0000) 10 O 1.239903 1.541669 21.426554 ( 0.0000, 0.0000, 0.0000) 11 O 5.154804 1.541654 21.425679 ( 0.0000, 0.0000, 0.0000) 12 O -0.003163 -0.000122 25.780489 ( 0.0000, 0.0000, 0.0000) 13 O 4.409066 1.571003 24.736027 ( 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 3.197573 3.091332 20.162034 ( 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 -0.002053 3.084414 23.370038 ( 0.0000, 0.0000, 0.0000) 23 O 3.197768 3.115639 22.600422 ( 0.0000, 0.0000, 0.0000) 24 O 1.246724 4.660972 21.410147 ( 0.0000, 0.0000, 0.0000) 25 O 5.148230 4.661140 21.409582 ( 0.0000, 0.0000, 0.0000) 26 O -0.003565 3.047829 25.897269 ( 0.0000, 0.0000, 0.0000) 27 O 4.387958 4.662029 24.836767 ( 0.0000, 0.0000, 0.0000) 28 O 2.003562 4.662143 24.835702 ( 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 3.197510 6.231212 20.161848 ( 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 -0.001483 6.241515 23.370419 ( 0.0000, 0.0000, 0.0000) 38 O 3.197633 6.207982 22.602059 ( 0.0000, 0.0000, 0.0000) 39 O 1.240290 7.781807 21.424708 ( 0.0000, 0.0000, 0.0000) 40 O 5.154681 7.781599 21.423860 ( 0.0000, 0.0000, 0.0000) 41 O -0.001367 6.276327 25.897496 ( 0.0000, 0.0000, 0.0000) 42 O 4.407463 7.752869 24.742203 ( 0.0000, 0.0000, 0.0000) 43 O 1.983116 7.754334 24.740049 ( 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 -0.000362 -0.001522 21.437550 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197455 1.556199 21.435097 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195816 -0.000876 24.551999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002496 1.631281 24.764882 ( 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 -0.000376 3.107860 21.451131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197550 4.661772 21.418420 ( 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 -0.000245 6.215567 21.451216 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197582 7.766483 21.434885 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002510 7.694412 24.767587 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195718 6.143461 24.555682 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195625 3.182161 24.551627 ( 0.0000, 0.0000, 1.1000) 70 O 1.981211 1.569907 24.732459 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002194 4.662353 24.670273 ( 0.0000, 0.0000, 1.1000) 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 05:12:10 -2.47 +inf -509.114010 3 1 +2.7440 iter: 2 05:13:10 -2.15 -2.05 -525.927137 4 1 +2.0869 iter: 3 05:14:09 -2.40 -1.53 -508.291997 4 1 +1.9804 iter: 4 05:15:09 -3.03 -2.40 -508.092926 2 1 +2.0626 iter: 5 05:16:08 -3.32 -2.82 -508.052917 3 1 +2.2929 iter: 6 05:17:07 -4.33 -3.28 -508.060724 2 1 +2.2350 iter: 7 05:18:06 -4.40 -3.16 -508.052668 2 1 +2.3642 iter: 8 05:19:06 -4.93 -3.56 -508.053874 2 1 +2.4330 iter: 9 05:20:05 -5.21 -3.60 -508.052320 2 1 +2.3761 iter: 10 05:21:04 -5.20 -3.70 -508.051885 2 1 +2.2892 iter: 11 05:22:03 -5.43 -3.77 -508.052424 2 1 +2.2618 iter: 12 05:23:03 -5.53 -3.76 -508.053539 2 1 +2.2472 iter: 13 05:24:01 -6.44 -3.76 -508.053246 2 1 +2.2699 iter: 14 05:25:01 -5.88 -3.77 -508.054114 2 1 +2.2570 iter: 15 05:26:00 -6.28 -3.77 -508.053580 2 1 +2.3100 iter: 16 05:26:59 -5.97 -3.62 -508.054311 2 1 +2.3083 iter: 17 05:27:59 -6.11 -3.76 -508.054225 2 1 +2.3070 iter: 18 05:28:58 -5.81 -3.77 -508.055224 1 1 +2.3133 iter: 19 05:29:57 -5.27 -3.76 -508.053266 2 1 +2.3290 iter: 20 05:30:56 -5.67 -3.71 -508.053589 2 1 +2.3504 iter: 21 05:31:55 -6.05 -3.77 -508.054030 2 1 +2.3506 iter: 22 05:32:54 -6.05 -3.76 -508.053914 2 1 +2.3676 iter: 23 05:33:54 -5.67 -3.75 -508.054281 2 1 +2.3894 iter: 24 05:34:52 -5.93 -3.74 -508.054471 2 1 +2.4201 iter: 25 05:35:51 -5.71 -3.76 -508.054654 2 1 +2.3613 iter: 26 05:36:51 -5.72 -3.76 -508.056649 2 1 +2.3721 iter: 27 05:37:51 -5.76 -3.53 -508.055489 2 1 +2.3360 iter: 28 05:38:51 -5.66 -3.83 -508.056302 2 1 +2.3371 iter: 29 05:39:49 -5.33 -3.80 -508.054863 2 1 +2.3109 iter: 30 05:40:49 -5.72 -3.94 -508.054296 2 1 +2.3105 iter: 31 05:41:48 -5.80 -3.87 -508.055209 2 1 +2.2618 iter: 32 05:42:47 -6.08 -3.94 -508.054717 2 1 +2.3146 iter: 33 05:43:46 -5.92 -4.04 -508.055086 2 1 +2.2749 iter: 34 05:44:45 -5.80 -4.10 -508.055319 2 1 +2.2753 iter: 35 05:45:44 -5.63 -4.11 -508.054387 2 1 +2.2659 iter: 36 05:46:44 -5.93 -4.09 -508.054950 2 1 +2.2290 iter: 37 05:47:42 -6.31 -4.03 -508.054653 2 1 +2.2778 Converged after 37 iterations. Dipole moment: (-58.557374, -43.794250, -0.147349) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.302064) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004980) 1 O ( 0.000000, 0.000000, 0.004249) 2 O ( 0.000000, 0.000000, 0.004988) 3 O ( 0.000000, 0.000000, 0.004991) 4 O ( 0.000000, 0.000000, -0.002155) 5 O ( 0.000000, 0.000000, -0.005095) 6 O ( 0.000000, 0.000000, -0.000028) 7 O ( 0.000000, 0.000000, -0.000030) 8 O ( 0.000000, 0.000000, 0.019338) 9 O ( 0.000000, 0.000000, -0.001624) 10 O ( 0.000000, 0.000000, 0.002624) 11 O ( 0.000000, 0.000000, 0.002628) 12 O ( 0.000000, 0.000000, 0.028026) 13 O ( 0.000000, 0.000000, 0.005304) 14 O ( 0.000000, 0.000000, 0.008908) 15 O ( 0.000000, 0.000000, 0.001313) 16 O ( 0.000000, 0.000000, 0.007447) 17 O ( 0.000000, 0.000000, 0.007443) 18 O ( 0.000000, 0.000000, -0.002312) 19 O ( 0.000000, 0.000000, -0.003353) 20 O ( 0.000000, 0.000000, 0.000066) 21 O ( 0.000000, 0.000000, 0.000058) 22 O ( 0.000000, 0.000000, 0.062592) 23 O ( 0.000000, 0.000000, 0.057423) 24 O ( 0.000000, 0.000000, -0.003074) 25 O ( 0.000000, 0.000000, -0.003076) 26 O ( 0.000000, 0.000000, -0.110541) 27 O ( 0.000000, 0.000000, 0.046237) 28 O ( 0.000000, 0.000000, 0.046275) 29 O ( 0.000000, 0.000000, 0.009048) 30 O ( 0.000000, 0.000000, 0.001117) 31 O ( 0.000000, 0.000000, 0.004941) 32 O ( 0.000000, 0.000000, 0.004945) 33 O ( 0.000000, 0.000000, -0.002447) 34 O ( 0.000000, 0.000000, -0.003284) 35 O ( 0.000000, 0.000000, -0.000048) 36 O ( 0.000000, 0.000000, -0.000047) 37 O ( 0.000000, 0.000000, 0.061735) 38 O ( 0.000000, 0.000000, 0.058595) 39 O ( 0.000000, 0.000000, 0.002608) 40 O ( 0.000000, 0.000000, 0.002605) 41 O ( 0.000000, 0.000000, -0.119335) 42 O ( 0.000000, 0.000000, 0.005915) 43 O ( 0.000000, 0.000000, 0.005942) 44 O ( 0.000000, 0.000000, -0.007585) 45 O ( 0.000000, 0.000000, -0.004759) 46 O ( 0.000000, 0.000000, -0.002550) 47 Ru ( 0.000000, 0.000000, 0.047274) 48 Ru ( 0.000000, 0.000000, -0.017421) 49 Ru ( 0.000000, 0.000000, -0.037462) 50 Ru ( 0.000000, 0.000000, -0.014802) 51 Ru ( 0.000000, 0.000000, 0.082022) 52 Ru ( 0.000000, 0.000000, 0.094977) 53 Ru ( 0.000000, 0.000000, -0.023225) 54 Ru ( 0.000000, 0.000000, -0.209303) 55 Ru ( 0.000000, 0.000000, 0.101587) 56 Ru ( 0.000000, 0.000000, -0.037150) 57 Ru ( 0.000000, 0.000000, -0.000133) 58 Ru ( 0.000000, 0.000000, 0.004947) 59 Ru ( 0.000000, 0.000000, 0.006702) 60 Ru ( 0.000000, 0.000000, -0.104177) 61 Ru ( 0.000000, 0.000000, 0.100711) 62 Ru ( 0.000000, 0.000000, -0.000964) 63 Ru ( 0.000000, 0.000000, -0.000389) 64 Ru ( 0.000000, 0.000000, -0.015485) 65 Ru ( 0.000000, 0.000000, 0.006976) 66 Ru ( 0.000000, 0.000000, 0.096730) 67 Ru ( 0.000000, 0.000000, -0.236850) 68 Ni ( 0.000000, 0.000000, 0.745244) 69 Ni ( 0.000000, 0.000000, 0.738091) 70 O ( 0.000000, 0.000000, 0.005400) 71 Ni ( 0.000000, 0.000000, 0.724631) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +378.354845 Potential: -529.290077 External: +0.000000 XC: -380.093158 Entropy (-ST): -0.458302 Local: +23.202888 -------------------------- Free energy: -508.283804 Extrapolated: -508.054653 Dipole-layer corrected work functions: 5.695184, 6.142227 eV Spin contamination: 1.295397 electrons Fermi level: -5.91871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97789 0.25521 -5.91102 0.15388 0 335 -5.95858 0.22981 -5.89587 0.12926 0 336 -5.92521 0.17749 -5.85665 0.07475 0 337 -5.91132 0.15438 -5.81921 0.04009 1 334 -6.01856 0.29350 -5.90643 0.14631 1 335 -5.95803 0.22903 -5.89677 0.13068 1 336 -5.94968 0.21670 -5.82479 0.04419 1 337 -5.91392 0.15870 -5.80442 0.03077 Gap: 0.011 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00076 -0.31995 1 O 0.00006 -0.00129 0.51418 2 O -0.46695 0.00607 -0.68476 3 O 0.46689 0.00608 -0.68475 4 O -0.00074 0.00136 -0.15825 5 O 0.00050 -0.00193 0.37246 6 O 0.02232 -0.01395 -0.05729 7 O -0.02237 -0.01400 -0.05732 8 O 0.00692 0.00771 -0.00418 9 O 0.00034 0.00842 -0.55589 10 O -0.01544 0.06154 -0.01856 11 O 0.01451 0.06141 -0.01887 12 O 0.01293 -0.00230 0.08996 13 O -0.00918 -0.09768 -0.11956 14 O 0.00004 -0.00281 -0.34539 15 O 0.00012 0.01119 0.51194 16 O -0.45198 -0.00026 -0.69080 17 O 0.45200 -0.00027 -0.69085 18 O -0.00068 0.11735 -0.01337 19 O 0.00047 -0.07231 0.63967 20 O -0.02612 -0.00155 0.00107 21 O 0.02610 -0.00158 0.00086 22 O 0.00706 -0.07146 0.00769 23 O -0.00175 0.07185 0.05964 24 O -0.04225 0.00178 0.04046 25 O 0.04044 0.00119 0.03980 26 O 0.00089 -0.21777 0.01794 27 O 0.13060 -0.00020 0.02884 28 O -0.12628 -0.00006 0.02898 29 O 0.00002 0.00137 -0.34486 30 O 0.00009 -0.01031 0.51016 31 O -0.46720 -0.00577 -0.68512 32 O 0.46724 -0.00575 -0.68509 33 O -0.00022 -0.11567 -0.01295 34 O 0.00076 0.05905 0.64217 35 O 0.02126 0.01209 -0.05599 36 O -0.02139 0.01211 -0.05616 37 O 0.00300 0.06208 0.00766 38 O -0.00107 -0.07714 0.05663 39 O -0.01126 -0.05730 -0.01216 40 O 0.01089 -0.05682 -0.01215 41 O -0.00522 0.23667 0.02306 42 O -0.01394 0.08682 -0.13129 43 O 0.00649 0.08978 -0.13918 44 O 0.00002 0.00088 1.40709 45 O 0.00008 -0.00389 1.38519 46 O 0.00002 0.00461 1.38754 47 Ru 0.00006 0.00054 1.69825 48 Ru -0.00002 0.03917 -2.36606 49 Ru -0.00010 -0.00083 0.22037 50 Ru -0.00039 -0.00610 -0.32770 51 Ru 0.00087 0.00092 0.15398 52 Ru -0.00025 -0.03507 -0.19462 53 Ru -0.00582 -0.00077 0.40933 54 Ru 0.00050 -0.05722 0.11628 55 Ru 0.00003 -0.01697 1.68926 56 Ru -0.00014 -0.00028 -2.33115 57 Ru -0.00023 -0.09372 0.06364 58 Ru -0.00023 0.00098 -0.32955 59 Ru 0.00016 -0.08257 0.01432 60 Ru -0.00041 0.00181 0.01022 61 Ru 0.00002 0.01622 1.68950 62 Ru -0.00008 -0.03905 -2.36476 63 Ru -0.00029 0.08602 0.06125 64 Ru -0.00016 0.00891 -0.32710 65 Ru -0.00001 0.08375 0.01607 66 Ru -0.00078 0.03515 -0.19280 67 Ru 0.00265 0.06239 0.10541 68 Ni -0.00121 0.02996 0.11924 69 Ni 0.00011 -0.03563 0.12555 70 O 0.00151 -0.09991 -0.10266 71 Ni 0.00046 0.00047 0.01926 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O ORu O O Ru 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 3.197507 -0.000802 20.156726 ( 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 -0.001088 -0.002453 23.394649 ( 0.0000, 0.0000, 0.0000) 9 O 3.197933 -0.001758 22.664932 ( 0.0000, 0.0000, 0.0000) 10 O 1.239075 1.544830 21.426552 ( 0.0000, 0.0000, 0.0000) 11 O 5.155526 1.544776 21.425643 ( 0.0000, 0.0000, 0.0000) 12 O -0.002682 -0.000372 25.786953 ( 0.0000, 0.0000, 0.0000) 13 O 4.407824 1.564988 24.733882 ( 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 3.197522 3.096573 20.160937 ( 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 -0.001497 3.083881 23.372194 ( 0.0000, 0.0000, 0.0000) 23 O 3.197671 3.120023 22.605175 ( 0.0000, 0.0000, 0.0000) 24 O 1.245457 4.661097 21.411256 ( 0.0000, 0.0000, 0.0000) 25 O 5.149372 4.661242 21.410624 ( 0.0000, 0.0000, 0.0000) 26 O -0.003438 3.044706 25.897320 ( 0.0000, 0.0000, 0.0000) 27 O 4.392471 4.662069 24.840164 ( 0.0000, 0.0000, 0.0000) 28 O 1.999293 4.662257 24.839136 ( 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 3.197493 6.226135 20.160745 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001227 6.241655 23.372519 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.203334 22.606937 ( 0.0000, 0.0000, 0.0000) 39 O 1.239727 7.779093 21.425247 ( 0.0000, 0.0000, 0.0000) 40 O 5.155214 7.778905 21.424371 ( 0.0000, 0.0000, 0.0000) 41 O -0.001652 6.280750 25.897760 ( 0.0000, 0.0000, 0.0000) 42 O 4.406066 7.758033 24.738862 ( 0.0000, 0.0000, 0.0000) 43 O 1.983960 7.759829 24.736324 ( 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 -0.000314 -0.001319 21.445190 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197408 1.561611 21.421303 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195689 -0.001016 24.534532 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002458 1.631789 24.776151 ( 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 -0.000399 3.104469 21.452575 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197517 4.661895 21.419780 ( 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 -0.000247 6.219166 21.452628 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197560 7.761201 21.421318 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002533 7.694007 24.778051 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195642 6.144104 24.562114 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195668 3.181285 24.558435 ( 0.0000, 0.0000, 1.1000) 70 O 1.982154 1.563412 24.731767 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002158 4.662584 24.669946 ( 0.0000, 0.0000, 1.1000) 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 05:49:55 -1.99 +inf -508.501334 3 1 +2.4933 iter: 2 05:50:54 -2.35 -2.25 -515.197666 3 1 +1.9845 iter: 3 05:51:52 -2.71 -1.70 -508.142014 3 1 +2.1113 iter: 4 05:52:51 -3.40 -2.66 -508.093272 3 1 +2.1281 iter: 5 05:53:50 -3.75 -2.94 -508.078221 3 1 +2.1791 iter: 6 05:54:49 -4.54 -3.24 -508.084088 2 1 +2.0928 iter: 7 05:55:48 -4.46 -3.08 -508.078044 3 1 +2.1855 iter: 8 05:56:46 -4.92 -3.16 -508.077019 2 1 +2.1384 iter: 9 05:57:45 -4.86 -3.31 -508.078234 2 1 +2.1014 iter: 10 05:58:43 -5.03 -3.39 -508.075806 2 1 +2.1639 iter: 11 05:59:42 -5.13 -3.51 -508.074317 2 1 +2.2870 iter: 12 06:00:41 -5.32 -3.46 -508.075729 2 1 +2.2731 iter: 13 06:01:39 -5.03 -3.52 -508.075820 2 1 +2.2901 iter: 14 06:02:38 -5.05 -3.62 -508.074834 2 1 +2.2464 iter: 15 06:03:37 -5.18 -3.62 -508.076215 2 1 +2.3415 iter: 16 06:04:35 -5.52 -3.37 -508.074857 2 1 +2.2686 iter: 17 06:05:34 -5.78 -3.82 -508.075279 2 1 +2.2775 iter: 18 06:06:33 -5.70 -3.89 -508.075785 2 1 +2.2877 iter: 19 06:07:31 -5.80 -3.97 -508.074931 2 1 +2.2965 iter: 20 06:08:30 -6.10 -3.87 -508.075872 2 1 +2.2851 iter: 21 06:09:29 -6.16 -3.82 -508.075793 2 1 +2.3026 iter: 22 06:10:28 -6.21 -4.15 -508.076100 2 1 +2.3049 Converged after 22 iterations. Dipole moment: (-58.657810, -43.865035, -0.140152) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.289532) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006461) 1 O ( 0.000000, 0.000000, 0.005542) 2 O ( 0.000000, 0.000000, 0.006661) 3 O ( 0.000000, 0.000000, 0.006662) 4 O ( 0.000000, 0.000000, -0.002139) 5 O ( 0.000000, 0.000000, -0.006924) 6 O ( 0.000000, 0.000000, 0.000018) 7 O ( 0.000000, 0.000000, 0.000019) 8 O ( 0.000000, 0.000000, 0.025900) 9 O ( 0.000000, 0.000000, -0.000425) 10 O ( 0.000000, 0.000000, 0.002324) 11 O ( 0.000000, 0.000000, 0.002307) 12 O ( 0.000000, 0.000000, 0.020164) 13 O ( 0.000000, 0.000000, 0.005444) 14 O ( 0.000000, 0.000000, 0.010962) 15 O ( 0.000000, 0.000000, 0.002391) 16 O ( 0.000000, 0.000000, 0.009492) 17 O ( 0.000000, 0.000000, 0.009490) 18 O ( 0.000000, 0.000000, -0.002538) 19 O ( 0.000000, 0.000000, -0.003998) 20 O ( 0.000000, 0.000000, 0.000268) 21 O ( 0.000000, 0.000000, 0.000263) 22 O ( 0.000000, 0.000000, 0.066192) 23 O ( 0.000000, 0.000000, 0.059253) 24 O ( 0.000000, 0.000000, -0.003483) 25 O ( 0.000000, 0.000000, -0.003502) 26 O ( 0.000000, 0.000000, -0.138041) 27 O ( 0.000000, 0.000000, 0.047981) 28 O ( 0.000000, 0.000000, 0.047920) 29 O ( 0.000000, 0.000000, 0.011269) 30 O ( 0.000000, 0.000000, 0.001823) 31 O ( 0.000000, 0.000000, 0.006628) 32 O ( 0.000000, 0.000000, 0.006631) 33 O ( 0.000000, 0.000000, -0.002547) 34 O ( 0.000000, 0.000000, -0.003853) 35 O ( 0.000000, 0.000000, -0.000045) 36 O ( 0.000000, 0.000000, -0.000042) 37 O ( 0.000000, 0.000000, 0.065006) 38 O ( 0.000000, 0.000000, 0.060012) 39 O ( 0.000000, 0.000000, 0.002328) 40 O ( 0.000000, 0.000000, 0.002316) 41 O ( 0.000000, 0.000000, -0.148399) 42 O ( 0.000000, 0.000000, 0.006010) 43 O ( 0.000000, 0.000000, 0.006084) 44 O ( 0.000000, 0.000000, -0.009534) 45 O ( 0.000000, 0.000000, -0.004287) 46 O ( 0.000000, 0.000000, 0.002273) 47 Ru ( 0.000000, 0.000000, 0.066166) 48 Ru ( 0.000000, 0.000000, -0.039221) 49 Ru ( 0.000000, 0.000000, -0.036278) 50 Ru ( 0.000000, 0.000000, -0.017731) 51 Ru ( 0.000000, 0.000000, 0.094587) 52 Ru ( 0.000000, 0.000000, 0.086650) 53 Ru ( 0.000000, 0.000000, 0.023071) 54 Ru ( 0.000000, 0.000000, -0.294768) 55 Ru ( 0.000000, 0.000000, 0.129507) 56 Ru ( 0.000000, 0.000000, -0.013087) 57 Ru ( 0.000000, 0.000000, 0.003058) 58 Ru ( 0.000000, 0.000000, 0.002070) 59 Ru ( 0.000000, 0.000000, 0.013864) 60 Ru ( 0.000000, 0.000000, -0.100603) 61 Ru ( 0.000000, 0.000000, 0.127371) 62 Ru ( 0.000000, 0.000000, 0.007989) 63 Ru ( 0.000000, 0.000000, 0.001654) 64 Ru ( 0.000000, 0.000000, -0.018620) 65 Ru ( 0.000000, 0.000000, 0.015632) 66 Ru ( 0.000000, 0.000000, 0.087984) 67 Ru ( 0.000000, 0.000000, -0.329962) 68 Ni ( 0.000000, 0.000000, 0.759279) 69 Ni ( 0.000000, 0.000000, 0.755098) 70 O ( 0.000000, 0.000000, 0.005488) 71 Ni ( 0.000000, 0.000000, 0.753969) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.618403 Potential: -530.357709 External: +0.000000 XC: -380.311429 Entropy (-ST): -0.457804 Local: +23.203536 -------------------------- Free energy: -508.305002 Extrapolated: -508.076100 Dipole-layer corrected work functions: 5.694759, 6.119968 eV Spin contamination: 1.554235 electrons Fermi level: -5.90736 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97291 0.26255 -5.90966 0.17050 0 335 -5.95110 0.23524 -5.88930 0.13689 0 336 -5.91556 0.18030 -5.85584 0.08767 0 337 -5.89661 0.14882 -5.81604 0.04622 1 334 -6.00862 0.29447 -5.89043 0.13872 1 335 -5.94713 0.22965 -5.87890 0.12046 1 336 -5.93175 0.20653 -5.81281 0.04371 1 337 -5.90002 0.15444 -5.79283 0.03063 No gap Forces in eV/Ang: 0 O 0.00004 -0.00068 -0.32262 1 O 0.00005 -0.00220 0.49870 2 O -0.46453 0.00709 -0.68439 3 O 0.46453 0.00710 -0.68436 4 O 0.00026 -0.00353 -0.11022 5 O 0.00037 -0.00251 0.45580 6 O 0.01895 -0.00753 -0.05170 7 O -0.01900 -0.00754 -0.05187 8 O -0.00578 0.00409 0.03563 9 O -0.00027 0.00704 0.22979 10 O 0.02926 -0.01595 -0.04670 11 O -0.02639 -0.01453 -0.04643 12 O 0.01182 -0.00007 0.10889 13 O 0.02102 -0.04086 -0.10711 14 O 0.00001 -0.00399 -0.34346 15 O 0.00013 0.00806 0.50260 16 O -0.44907 -0.00032 -0.69029 17 O 0.44913 -0.00033 -0.69030 18 O -0.00038 0.15036 -0.09353 19 O 0.00025 -0.06891 0.64959 20 O -0.01943 -0.00161 -0.00612 21 O 0.01942 -0.00159 -0.00642 22 O 0.00209 -0.13178 0.00828 23 O -0.00192 -0.04345 -0.02939 24 O -0.04908 0.00221 0.03207 25 O 0.05085 0.00146 0.03454 26 O 0.00331 -0.06628 0.20906 27 O 0.03649 0.00047 0.06915 28 O -0.03559 -0.00352 0.06615 29 O 0.00001 0.00280 -0.34355 30 O 0.00011 -0.00668 0.49938 31 O -0.46453 -0.00670 -0.68468 32 O 0.46459 -0.00668 -0.68464 33 O -0.00002 -0.13943 -0.09227 34 O 0.00075 0.05799 0.65273 35 O 0.01783 0.00596 -0.05037 36 O -0.01794 0.00593 -0.05064 37 O -0.00011 0.12399 0.00522 38 O -0.00093 0.04266 -0.05305 39 O 0.02410 0.00874 -0.04729 40 O -0.02287 0.00937 -0.04592 41 O -0.00125 0.06805 0.21878 42 O 0.02322 0.03744 -0.10351 43 O -0.02245 0.02574 -0.10907 44 O 0.00001 0.00167 1.40164 45 O 0.00004 -0.00181 1.37535 46 O 0.00005 0.00142 1.37770 47 Ru 0.00005 -0.00009 1.70174 48 Ru -0.00007 0.03732 -2.36684 49 Ru -0.00011 -0.00043 0.16026 50 Ru -0.00027 -0.01569 -0.31633 51 Ru -0.00077 -0.00056 0.08669 52 Ru -0.00003 0.05227 -0.11143 53 Ru -0.00478 -0.00631 -0.01770 54 Ru -0.00294 -0.24098 -0.14170 55 Ru 0.00003 -0.01760 1.69128 56 Ru -0.00018 -0.00186 -2.33581 57 Ru -0.00028 -0.06746 0.04491 58 Ru -0.00021 0.00100 -0.31771 59 Ru -0.00070 0.05786 0.02480 60 Ru -0.00090 -0.00359 0.08168 61 Ru 0.00002 0.01740 1.69205 62 Ru -0.00012 -0.03509 -2.36471 63 Ru -0.00030 0.05991 0.04161 64 Ru -0.00017 0.01772 -0.31557 65 Ru -0.00097 -0.05185 0.02624 66 Ru -0.00064 -0.04752 -0.10874 67 Ru -0.00057 0.24984 -0.15523 68 Ni -0.00086 0.00978 0.06210 69 Ni -0.00143 -0.01891 0.06489 70 O -0.01301 -0.01836 -0.09859 71 Ni 0.00074 0.00022 -0.00194 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197509 -0.000848 20.154984 ( 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 -0.001138 -0.002400 23.395304 ( 0.0000, 0.0000, 0.0000) 9 O 3.197930 -0.001612 22.666033 ( 0.0000, 0.0000, 0.0000) 10 O 1.239488 1.544749 21.425892 ( 0.0000, 0.0000, 0.0000) 11 O 5.155147 1.544711 21.424984 ( 0.0000, 0.0000, 0.0000) 12 O -0.002488 -0.000383 25.788187 ( 0.0000, 0.0000, 0.0000) 13 O 4.408048 1.564279 24.732040 ( 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 3.197517 3.099059 20.159706 ( 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 -0.001453 3.082041 23.372430 ( 0.0000, 0.0000, 0.0000) 23 O 3.197641 3.119527 22.605138 ( 0.0000, 0.0000, 0.0000) 24 O 1.244635 4.661126 21.411824 ( 0.0000, 0.0000, 0.0000) 25 O 5.150212 4.661262 21.411220 ( 0.0000, 0.0000, 0.0000) 26 O -0.003396 3.042927 25.899720 ( 0.0000, 0.0000, 0.0000) 27 O 4.393209 4.662081 24.841009 ( 0.0000, 0.0000, 0.0000) 28 O 1.998574 4.662211 24.839939 ( 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 3.197493 6.223805 20.159524 ( 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 -0.001217 6.243385 23.372721 ( 0.0000, 0.0000, 0.0000) 38 O 3.197600 6.203816 22.606649 ( 0.0000, 0.0000, 0.0000) 39 O 1.240081 7.779093 21.424598 ( 0.0000, 0.0000, 0.0000) 40 O 5.154874 7.778916 21.423738 ( 0.0000, 0.0000, 0.0000) 41 O -0.001684 6.282593 25.900298 ( 0.0000, 0.0000, 0.0000) 42 O 4.406332 7.758676 24.737046 ( 0.0000, 0.0000, 0.0000) 43 O 1.983696 7.760326 24.734405 ( 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 -0.000318 -0.001313 21.446739 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197405 1.562397 21.418814 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195607 -0.001100 24.536277 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002498 1.629090 24.775470 ( 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 -0.000408 3.104636 21.452748 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197504 4.661860 21.420787 ( 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 -0.000259 6.219079 21.452827 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197549 7.760476 21.418898 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002535 7.696834 24.777142 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195626 6.144359 24.563333 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195651 3.180887 24.559700 ( 0.0000, 0.0000, 1.1000) 70 O 1.981999 1.563004 24.730099 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002148 4.662590 24.670188 ( 0.0000, 0.0000, 1.1000) 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 06:12:41 -3.35 +inf -508.242216 3 1 +2.5453 iter: 2 06:13:40 -2.99 -2.46 -510.801125 3 1 +2.1162 iter: 3 06:14:39 -3.15 -1.92 -508.090152 3 1 +2.3842 iter: 4 06:15:39 -3.97 -3.18 -508.086716 3 1 +2.3831 iter: 5 06:16:38 -4.40 -3.52 -508.086635 2 1 +2.4052 iter: 6 06:17:37 -5.31 -3.69 -508.087679 2 1 +2.3449 iter: 7 06:18:36 -5.06 -3.46 -508.087134 2 1 +2.3936 iter: 8 06:19:34 -5.70 -3.68 -508.086176 2 1 +2.3748 iter: 9 06:20:34 -5.50 -3.87 -508.084092 2 1 +2.3105 iter: 10 06:21:33 -5.01 -3.99 -508.081806 2 1 +2.2292 iter: 11 06:22:32 -5.16 -3.85 -508.081952 2 1 +2.2416 iter: 12 06:23:31 -5.32 -3.85 -508.082934 2 1 +2.2995 iter: 13 06:24:30 -5.84 -3.78 -508.082278 2 1 +2.3466 iter: 14 06:25:30 -5.74 -3.72 -508.083465 2 1 +2.3461 iter: 15 06:26:29 -5.78 -3.73 -508.083731 2 1 +2.4356 iter: 16 06:27:28 -5.35 -3.93 -508.081728 2 1 +2.1649 iter: 17 06:28:27 -6.03 -3.87 -508.082254 2 1 +2.2165 iter: 18 06:29:26 -5.80 -3.94 -508.083189 2 1 +2.3054 iter: 19 06:30:25 -6.40 -4.02 -508.082809 2 1 +2.2809 Converged after 19 iterations. Dipole moment: (-58.665436, -43.870644, -0.141650) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.212353) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008372) 1 O ( 0.000000, 0.000000, 0.006466) 2 O ( 0.000000, 0.000000, 0.008269) 3 O ( 0.000000, 0.000000, 0.008272) 4 O ( 0.000000, 0.000000, -0.002644) 5 O ( 0.000000, 0.000000, -0.008436) 6 O ( 0.000000, 0.000000, 0.000015) 7 O ( 0.000000, 0.000000, 0.000015) 8 O ( 0.000000, 0.000000, 0.031238) 9 O ( 0.000000, 0.000000, -0.000380) 10 O ( 0.000000, 0.000000, 0.002306) 11 O ( 0.000000, 0.000000, 0.002288) 12 O ( 0.000000, 0.000000, 0.012263) 13 O ( 0.000000, 0.000000, 0.005853) 14 O ( 0.000000, 0.000000, 0.013057) 15 O ( 0.000000, 0.000000, 0.003170) 16 O ( 0.000000, 0.000000, 0.011232) 17 O ( 0.000000, 0.000000, 0.011231) 18 O ( 0.000000, 0.000000, -0.002757) 19 O ( 0.000000, 0.000000, -0.004672) 20 O ( 0.000000, 0.000000, 0.000461) 21 O ( 0.000000, 0.000000, 0.000456) 22 O ( 0.000000, 0.000000, 0.064285) 23 O ( 0.000000, 0.000000, 0.059827) 24 O ( 0.000000, 0.000000, -0.004286) 25 O ( 0.000000, 0.000000, -0.004307) 26 O ( 0.000000, 0.000000, -0.163075) 27 O ( 0.000000, 0.000000, 0.048025) 28 O ( 0.000000, 0.000000, 0.048005) 29 O ( 0.000000, 0.000000, 0.013129) 30 O ( 0.000000, 0.000000, 0.003470) 31 O ( 0.000000, 0.000000, 0.008194) 32 O ( 0.000000, 0.000000, 0.008197) 33 O ( 0.000000, 0.000000, -0.003113) 34 O ( 0.000000, 0.000000, -0.004587) 35 O ( 0.000000, 0.000000, 0.000028) 36 O ( 0.000000, 0.000000, 0.000032) 37 O ( 0.000000, 0.000000, 0.063061) 38 O ( 0.000000, 0.000000, 0.060775) 39 O ( 0.000000, 0.000000, 0.002311) 40 O ( 0.000000, 0.000000, 0.002302) 41 O ( 0.000000, 0.000000, -0.173167) 42 O ( 0.000000, 0.000000, 0.006254) 43 O ( 0.000000, 0.000000, 0.006349) 44 O ( 0.000000, 0.000000, -0.004604) 45 O ( 0.000000, 0.000000, -0.000655) 46 O ( 0.000000, 0.000000, -0.002993) 47 Ru ( 0.000000, 0.000000, 0.085395) 48 Ru ( 0.000000, 0.000000, 0.012075) 49 Ru ( 0.000000, 0.000000, -0.033842) 50 Ru ( 0.000000, 0.000000, -0.020105) 51 Ru ( 0.000000, 0.000000, 0.111485) 52 Ru ( 0.000000, 0.000000, 0.080040) 53 Ru ( 0.000000, 0.000000, 0.054814) 54 Ru ( 0.000000, 0.000000, -0.358919) 55 Ru ( 0.000000, 0.000000, 0.151545) 56 Ru ( 0.000000, 0.000000, -0.036620) 57 Ru ( 0.000000, 0.000000, 0.004276) 58 Ru ( 0.000000, 0.000000, 0.001503) 59 Ru ( 0.000000, 0.000000, 0.010559) 60 Ru ( 0.000000, 0.000000, -0.098621) 61 Ru ( 0.000000, 0.000000, 0.153648) 62 Ru ( 0.000000, 0.000000, -0.008361) 63 Ru ( 0.000000, 0.000000, 0.003589) 64 Ru ( 0.000000, 0.000000, -0.021498) 65 Ru ( 0.000000, 0.000000, 0.013031) 66 Ru ( 0.000000, 0.000000, 0.080567) 67 Ru ( 0.000000, 0.000000, -0.394790) 68 Ni ( 0.000000, 0.000000, 0.764385) 69 Ni ( 0.000000, 0.000000, 0.760763) 70 O ( 0.000000, 0.000000, 0.005910) 71 Ni ( 0.000000, 0.000000, 0.737009) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.824418 Potential: -530.539177 External: +0.000000 XC: -380.342319 Entropy (-ST): -0.458941 Local: +23.203740 -------------------------- Free energy: -508.312279 Extrapolated: -508.082809 Dipole-layer corrected work functions: 5.695611, 6.125365 eV Spin contamination: 1.751070 electrons Fermi level: -5.91049 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97897 0.26577 -5.92939 0.19780 0 335 -5.95466 0.23585 -5.89270 0.13732 0 336 -5.92022 0.18283 -5.86748 0.09910 0 337 -5.89910 0.14776 -5.82647 0.05235 1 334 -6.01315 0.29542 -5.89128 0.13505 1 335 -5.95391 0.23481 -5.87693 0.11275 1 336 -5.92416 0.18931 -5.82153 0.04814 1 337 -5.90048 0.15004 -5.79581 0.03055 No gap Forces in eV/Ang: 0 O 0.00004 -0.00055 -0.31686 1 O 0.00006 -0.00005 0.48461 2 O -0.46579 0.00665 -0.68508 3 O 0.46578 0.00665 -0.68505 4 O 0.00042 -0.00348 -0.13453 5 O 0.00038 -0.00227 0.40259 6 O 0.02291 -0.01005 -0.05899 7 O -0.02297 -0.01006 -0.05914 8 O -0.00339 0.00398 0.04069 9 O -0.00103 0.00855 0.05175 10 O 0.03777 -0.00697 -0.04947 11 O -0.03382 -0.00481 -0.04930 12 O 0.01698 0.00072 0.11397 13 O -0.00191 -0.06983 -0.09888 14 O -0.00000 0.00053 -0.34319 15 O 0.00012 0.00682 0.49589 16 O -0.44821 -0.00008 -0.69054 17 O 0.44826 -0.00007 -0.69055 18 O -0.00033 0.18317 -0.10435 19 O 0.00023 -0.07280 0.64497 20 O -0.01902 -0.00154 -0.01517 21 O 0.01901 -0.00155 -0.01550 22 O 0.00329 -0.07434 0.01583 23 O -0.00223 0.00859 -0.05255 24 O -0.06435 0.00318 0.05610 25 O 0.06757 0.00208 0.05914 26 O 0.00335 -0.11256 0.20131 27 O 0.10706 0.00463 0.08552 28 O -0.10438 -0.00065 0.07985 29 O 0.00001 -0.00185 -0.34237 30 O 0.00011 -0.00682 0.49505 31 O -0.46457 -0.00652 -0.68518 32 O 0.46463 -0.00651 -0.68514 33 O 0.00023 -0.16551 -0.10180 34 O 0.00067 0.06171 0.64626 35 O 0.02203 0.00833 -0.05817 36 O -0.02213 0.00833 -0.05844 37 O 0.00108 0.06451 0.01273 38 O -0.00169 -0.01311 -0.07596 39 O 0.03232 -0.00161 -0.04730 40 O -0.03022 -0.00109 -0.04640 41 O -0.00246 0.11680 0.21314 42 O 0.00389 0.06432 -0.10256 43 O -0.00420 0.05157 -0.10787 44 O 0.00002 0.00002 1.40871 45 O 0.00007 0.00008 1.38286 46 O 0.00004 0.00211 1.38572 47 Ru 0.00004 -0.00030 1.69618 48 Ru -0.00008 0.03506 -2.36880 49 Ru -0.00011 -0.00260 0.15779 50 Ru -0.00026 -0.02323 -0.32220 51 Ru 0.00062 0.00104 0.08802 52 Ru -0.00026 -0.05739 -0.05299 53 Ru -0.00514 -0.00201 0.00712 54 Ru 0.00121 -0.13728 -0.13150 55 Ru 0.00004 -0.01823 1.68344 56 Ru -0.00019 0.00154 -2.34085 57 Ru -0.00033 -0.05645 0.03621 58 Ru -0.00018 0.00094 -0.32047 59 Ru 0.00090 0.03749 0.04779 60 Ru -0.00105 0.00171 0.04442 61 Ru 0.00003 0.01833 1.68299 62 Ru -0.00012 -0.03759 -2.36962 63 Ru -0.00029 0.05056 0.03365 64 Ru -0.00020 0.02573 -0.32248 65 Ru 0.00051 -0.03867 0.04925 66 Ru -0.00112 0.05739 -0.05451 67 Ru 0.00281 0.13623 -0.13609 68 Ni -0.00104 0.02114 0.05217 69 Ni -0.00158 -0.02799 0.05836 70 O 0.01440 -0.04052 -0.07851 71 Ni 0.00090 0.00044 -0.01448 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O ORu O O Ru 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 3.197516 -0.001362 20.130076 ( 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 -0.001316 -0.001434 23.405487 ( 0.0000, 0.0000, 0.0000) 9 O 3.197859 0.000423 22.651813 ( 0.0000, 0.0000, 0.0000) 10 O 1.244686 1.545490 21.417827 ( 0.0000, 0.0000, 0.0000) 11 O 5.150378 1.545672 21.416911 ( 0.0000, 0.0000, 0.0000) 12 O 0.000325 -0.000614 25.807158 ( 0.0000, 0.0000, 0.0000) 13 O 4.408880 1.551221 24.709623 ( 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 3.197424 3.133489 20.143320 ( 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 -0.000566 3.062667 23.377079 ( 0.0000, 0.0000, 0.0000) 23 O 3.197215 3.118029 22.605816 ( 0.0000, 0.0000, 0.0000) 24 O 1.233392 4.661609 21.420276 ( 0.0000, 0.0000, 0.0000) 25 O 5.161697 4.661593 21.420016 ( 0.0000, 0.0000, 0.0000) 26 O -0.002787 3.019622 25.929158 ( 0.0000, 0.0000, 0.0000) 27 O 4.407244 4.662470 24.854295 ( 0.0000, 0.0000, 0.0000) 28 O 1.984953 4.661856 24.852589 ( 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 3.197496 6.191737 20.143328 ( 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 -0.000900 6.261146 23.376894 ( 0.0000, 0.0000, 0.0000) 38 O 3.197347 6.204831 22.604295 ( 0.0000, 0.0000, 0.0000) 39 O 1.244659 7.777514 21.417079 ( 0.0000, 0.0000, 0.0000) 40 O 5.150505 7.777464 21.416385 ( 0.0000, 0.0000, 0.0000) 41 O -0.002272 6.307446 25.931635 ( 0.0000, 0.0000, 0.0000) 42 O 4.407771 7.770365 24.713940 ( 0.0000, 0.0000, 0.0000) 43 O 1.981943 7.770341 24.709891 ( 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 -0.000284 -0.001037 21.469093 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197330 1.570598 21.384243 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194557 -0.002017 24.541248 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002759 1.601430 24.773261 ( 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 -0.000454 3.104734 21.456939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197310 4.661752 21.432240 ( 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 -0.000338 6.219738 21.457307 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197385 7.752894 21.385090 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002436 7.725570 24.772149 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195385 6.148079 24.580684 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195453 3.175434 24.577973 ( 0.0000, 0.0000, 1.1000) 70 O 1.982189 1.553728 24.711213 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001998 4.662820 24.671951 ( 0.0000, 0.0000, 1.1000) 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 06:32:38 -1.27 +inf -511.820832 4 1 +3.1049 iter: 2 06:33:37 -1.49 -1.79 -560.630296 3 1 +4.1379 iter: 3 06:34:36 -1.80 -1.32 -508.716249 33 1 +2.2906 iter: 4 06:35:35 -2.47 -2.16 -508.162988 3 1 +2.7332 iter: 5 06:36:34 -3.10 -2.56 -508.107354 3 1 +2.7357 iter: 6 06:37:33 -3.15 -2.64 -508.062556 3 1 +2.8692 iter: 7 06:38:32 -3.82 -2.72 -508.043294 2 1 +2.7227 iter: 8 06:39:32 -4.02 -2.90 -508.051359 2 1 +3.0499 iter: 9 06:40:31 -4.00 -2.83 -508.051124 2 1 +3.3262 iter: 10 06:41:30 -4.56 -2.97 -508.043937 2 1 +3.0039 iter: 11 06:42:30 -4.59 -2.99 -508.041920 2 1 +2.8992 iter: 12 06:43:29 -4.23 -3.08 -508.045297 3 1 +2.7460 iter: 13 06:44:28 -4.06 -3.08 -508.049172 3 1 +2.9390 iter: 14 06:45:27 -4.78 -3.05 -508.043743 2 1 +2.9117 iter: 15 06:46:26 -4.93 -3.25 -508.045161 2 1 +3.0764 iter: 16 06:47:25 -4.47 -3.27 -508.038587 2 1 +2.3802 iter: 17 06:48:24 -4.10 -3.31 -508.035412 3 1 +1.9076 iter: 18 06:49:23 -4.62 -3.35 -508.037436 2 1 +1.8902 iter: 19 06:50:22 -4.98 -3.28 -508.038015 2 1 +1.9651 iter: 20 06:51:21 -5.18 -3.29 -508.034201 2 1 +1.9254 iter: 21 06:52:21 -4.90 -3.29 -508.038392 2 1 +2.0330 iter: 22 06:53:21 -5.33 -3.45 -508.038618 2 1 +2.0811 iter: 23 06:54:20 -5.38 -3.51 -508.040007 2 1 +2.0730 iter: 24 06:55:19 -5.27 -3.49 -508.040994 2 1 +2.1825 iter: 25 06:56:18 -5.06 -3.53 -508.035925 2 1 +1.8917 iter: 26 06:57:17 -5.22 -3.64 -508.035724 2 1 +1.7809 iter: 27 06:58:16 -5.53 -3.61 -508.037039 2 1 +1.7515 iter: 28 06:59:15 -5.74 -3.65 -508.036108 2 1 +1.8747 iter: 29 07:00:14 -5.70 -3.67 -508.038463 2 1 +1.8948 iter: 30 07:01:13 -5.86 -3.71 -508.036904 2 1 +1.9542 iter: 31 07:02:12 -5.36 -3.60 -508.041324 2 1 +1.9254 iter: 32 07:03:12 -5.65 -3.69 -508.040522 2 1 +1.9954 iter: 33 07:04:11 -5.55 -3.77 -508.042715 2 1 +2.0884 iter: 34 07:05:11 -4.68 -3.79 -508.035995 2 1 +1.7254 iter: 35 07:06:10 -5.24 -3.67 -508.036489 2 1 +1.7077 iter: 36 07:07:09 -5.74 -3.78 -508.035520 2 1 +1.7972 iter: 37 07:08:08 -5.88 -3.95 -508.037254 2 1 +1.7835 iter: 38 07:09:07 -6.25 -3.97 -508.036763 2 1 +1.8386 iter: 39 07:10:07 -5.87 -4.09 -508.038647 2 1 +1.8269 iter: 40 07:11:06 -6.05 -4.05 -508.037756 2 1 +1.8768 Converged after 40 iterations. Dipole moment: (-58.872393, -44.003211, -0.156539) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.821024) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007447) 1 O ( 0.000000, 0.000000, 0.005300) 2 O ( 0.000000, 0.000000, 0.005197) 3 O ( 0.000000, 0.000000, 0.005196) 4 O ( 0.000000, 0.000000, -0.002741) 5 O ( 0.000000, 0.000000, -0.007270) 6 O ( 0.000000, 0.000000, -0.000516) 7 O ( 0.000000, 0.000000, -0.000503) 8 O ( 0.000000, 0.000000, 0.031058) 9 O ( 0.000000, 0.000000, -0.003397) 10 O ( 0.000000, 0.000000, 0.002511) 11 O ( 0.000000, 0.000000, 0.002438) 12 O ( 0.000000, 0.000000, 0.009827) 13 O ( 0.000000, 0.000000, 0.001080) 14 O ( 0.000000, 0.000000, 0.010353) 15 O ( 0.000000, 0.000000, 0.000710) 16 O ( 0.000000, 0.000000, 0.007273) 17 O ( 0.000000, 0.000000, 0.007275) 18 O ( 0.000000, 0.000000, -0.004176) 19 O ( 0.000000, 0.000000, -0.003162) 20 O ( 0.000000, 0.000000, 0.000486) 21 O ( 0.000000, 0.000000, 0.000495) 22 O ( 0.000000, 0.000000, 0.060978) 23 O ( 0.000000, 0.000000, 0.058841) 24 O ( 0.000000, 0.000000, -0.006099) 25 O ( 0.000000, 0.000000, -0.006174) 26 O ( 0.000000, 0.000000, -0.178577) 27 O ( 0.000000, 0.000000, 0.047082) 28 O ( 0.000000, 0.000000, 0.047251) 29 O ( 0.000000, 0.000000, 0.010132) 30 O ( 0.000000, 0.000000, 0.001271) 31 O ( 0.000000, 0.000000, 0.005064) 32 O ( 0.000000, 0.000000, 0.005062) 33 O ( 0.000000, 0.000000, -0.004375) 34 O ( 0.000000, 0.000000, -0.003122) 35 O ( 0.000000, 0.000000, -0.000464) 36 O ( 0.000000, 0.000000, -0.000454) 37 O ( 0.000000, 0.000000, 0.059932) 38 O ( 0.000000, 0.000000, 0.058686) 39 O ( 0.000000, 0.000000, 0.002464) 40 O ( 0.000000, 0.000000, 0.002396) 41 O ( 0.000000, 0.000000, -0.189114) 42 O ( 0.000000, 0.000000, 0.001415) 43 O ( 0.000000, 0.000000, 0.001574) 44 O ( 0.000000, 0.000000, -0.012514) 45 O ( 0.000000, 0.000000, 0.000847) 46 O ( 0.000000, 0.000000, -0.004283) 47 Ru ( 0.000000, 0.000000, 0.064764) 48 Ru ( 0.000000, 0.000000, -0.010693) 49 Ru ( 0.000000, 0.000000, -0.051515) 50 Ru ( 0.000000, 0.000000, -0.015066) 51 Ru ( 0.000000, 0.000000, 0.121496) 52 Ru ( 0.000000, 0.000000, 0.104260) 53 Ru ( 0.000000, 0.000000, -0.062388) 54 Ru ( 0.000000, 0.000000, -0.355637) 55 Ru ( 0.000000, 0.000000, 0.097459) 56 Ru ( 0.000000, 0.000000, -0.002909) 57 Ru ( 0.000000, 0.000000, 0.000206) 58 Ru ( 0.000000, 0.000000, 0.011031) 59 Ru ( 0.000000, 0.000000, -0.019408) 60 Ru ( 0.000000, 0.000000, -0.136183) 61 Ru ( 0.000000, 0.000000, 0.096005) 62 Ru ( 0.000000, 0.000000, -0.043910) 63 Ru ( 0.000000, 0.000000, 0.002113) 64 Ru ( 0.000000, 0.000000, -0.016325) 65 Ru ( 0.000000, 0.000000, -0.016561) 66 Ru ( 0.000000, 0.000000, 0.102117) 67 Ru ( 0.000000, 0.000000, -0.387742) 68 Ni ( 0.000000, 0.000000, 0.801590) 69 Ni ( 0.000000, 0.000000, 0.804377) 70 O ( 0.000000, 0.000000, 0.001079) 71 Ni ( 0.000000, 0.000000, 0.738660) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.767099 Potential: -528.954510 External: +0.000000 XC: -379.868550 Entropy (-ST): -0.461151 Local: +23.248781 -------------------------- Free energy: -508.268331 Extrapolated: -508.037756 Dipole-layer corrected work functions: 5.693454, 6.168380 eV Spin contamination: 1.980968 electrons Fermi level: -5.93092 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99585 0.26186 -5.95709 0.20932 0 335 -5.96169 0.21640 -5.92224 0.15224 0 336 -5.92297 0.15344 -5.89722 0.11254 0 337 -5.92164 0.15126 -5.84973 0.05490 1 334 -6.02482 0.28913 -5.91312 0.13732 1 335 -5.96332 0.21886 -5.90858 0.13005 1 336 -5.94799 0.19486 -5.85385 0.05879 1 337 -5.91106 0.13400 -5.82397 0.03512 No gap Forces in eV/Ang: 0 O 0.00011 -0.00034 -0.30758 1 O 0.00000 0.00438 0.43272 2 O -0.46040 0.00759 -0.68784 3 O 0.46052 0.00750 -0.68775 4 O -0.00002 0.00839 0.07523 5 O 0.00104 -0.00348 0.50405 6 O 0.02392 0.00461 -0.04952 7 O -0.02406 0.00452 -0.04984 8 O -0.00313 0.01077 0.07997 9 O -0.00649 -0.02591 0.07148 10 O -0.07243 0.00299 -0.01589 11 O 0.07013 0.00362 -0.00923 12 O -0.00906 0.01129 0.15075 13 O 0.01126 -0.00971 0.14303 14 O -0.00002 -0.01402 -0.34892 15 O 0.00011 0.00341 0.46655 16 O -0.44886 0.00033 -0.69226 17 O 0.44897 0.00035 -0.69218 18 O -0.00031 -0.18485 0.13068 19 O -0.00023 -0.05469 0.66099 20 O 0.02636 -0.00074 -0.08074 21 O -0.02636 -0.00066 -0.08130 22 O -0.00765 0.04047 -0.02809 23 O 0.00121 -0.00270 -0.07522 24 O 0.17993 0.00031 0.03789 25 O -0.18782 0.00026 0.03715 26 O -0.00278 -0.39153 -0.34671 27 O -0.14320 -0.00547 0.10787 28 O 0.13950 0.00011 0.11995 29 O 0.00003 0.01320 -0.34812 30 O 0.00011 -0.00386 0.47224 31 O -0.46014 -0.00802 -0.68752 32 O 0.46018 -0.00799 -0.68742 33 O 0.00011 0.17108 0.13694 34 O 0.00014 0.04804 0.65967 35 O 0.02514 -0.00609 -0.05077 36 O -0.02518 -0.00594 -0.05106 37 O -0.00730 -0.03958 -0.01951 38 O 0.00129 0.00194 -0.04786 39 O -0.07486 0.01171 -0.00611 40 O 0.07065 0.01051 -0.00105 41 O 0.00050 0.40927 -0.38117 42 O -0.00152 0.01180 0.11659 43 O 0.00350 -0.00248 0.12638 44 O -0.00007 -0.00050 1.41199 45 O 0.00008 0.00515 1.39423 46 O 0.00015 -0.00413 1.38794 47 Ru 0.00003 -0.00031 1.70735 48 Ru -0.00022 0.02953 -2.36868 49 Ru 0.00021 -0.00465 -0.09180 50 Ru -0.00024 -0.05613 -0.28716 51 Ru 0.00089 -0.00607 -0.43377 52 Ru 0.00391 -0.14078 0.42262 53 Ru 0.01516 0.02450 -0.75864 54 Ru 0.01133 0.78378 0.30869 55 Ru 0.00007 -0.01528 1.69555 56 Ru -0.00040 0.00112 -2.34114 57 Ru -0.00037 0.05083 -0.10996 58 Ru -0.00009 0.00091 -0.27685 59 Ru 0.00677 -0.09741 0.07687 60 Ru 0.00233 0.00137 -0.03938 61 Ru 0.00006 0.01575 1.69412 62 Ru -0.00011 -0.03234 -2.37274 63 Ru -0.00016 -0.05065 -0.10777 64 Ru -0.00054 0.05714 -0.28577 65 Ru 0.00368 0.06671 0.06871 66 Ru 0.00278 0.16301 0.39812 67 Ru 0.00112 -0.83032 0.35498 68 Ni 0.00535 -0.08105 -0.17032 69 Ni 0.00828 0.08646 -0.15414 70 O -0.00178 -0.02157 0.12580 71 Ni 0.00007 0.00730 0.26055 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197511 -0.001047 20.143558 ( 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 -0.001238 -0.001842 23.400681 ( 0.0000, 0.0000, 0.0000) 9 O 3.197866 -0.000805 22.659650 ( 0.0000, 0.0000, 0.0000) 10 O 1.241536 1.545096 21.422026 ( 0.0000, 0.0000, 0.0000) 11 O 5.153289 1.545165 21.421152 ( 0.0000, 0.0000, 0.0000) 12 O -0.001227 -0.000442 25.798618 ( 0.0000, 0.0000, 0.0000) 13 O 4.408433 1.557925 24.722245 ( 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 3.197468 3.114342 20.152485 ( 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 -0.001048 3.072917 23.374553 ( 0.0000, 0.0000, 0.0000) 23 O 3.197443 3.118793 22.605051 ( 0.0000, 0.0000, 0.0000) 24 O 1.240352 4.661364 21.415888 ( 0.0000, 0.0000, 0.0000) 25 O 5.154565 4.661426 21.415446 ( 0.0000, 0.0000, 0.0000) 26 O -0.003111 3.030851 25.912395 ( 0.0000, 0.0000, 0.0000) 27 O 4.398897 4.662226 24.848199 ( 0.0000, 0.0000, 0.0000) 28 O 1.993067 4.662039 24.846896 ( 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 3.197493 6.209568 20.152433 ( 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 -0.001100 6.251735 23.374646 ( 0.0000, 0.0000, 0.0000) 38 O 3.197493 6.204314 22.605191 ( 0.0000, 0.0000, 0.0000) 39 O 1.241821 7.778434 21.421052 ( 0.0000, 0.0000, 0.0000) 40 O 5.153212 7.778311 21.420299 ( 0.0000, 0.0000, 0.0000) 41 O -0.001958 6.295520 25.913704 ( 0.0000, 0.0000, 0.0000) 42 O 4.406898 7.764364 24.726740 ( 0.0000, 0.0000, 0.0000) 43 O 1.982967 7.765146 24.723486 ( 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 -0.000305 -0.001219 21.455103 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197389 1.566139 21.404411 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195200 -0.001447 24.531023 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002570 1.619198 24.775580 ( 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 -0.000401 3.104700 21.455346 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197423 4.661794 21.426310 ( 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 -0.000282 6.219253 21.455512 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197488 7.757173 21.404720 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002498 7.707013 24.776133 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195539 6.145557 24.570700 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195602 3.178890 24.567596 ( 0.0000, 0.0000, 1.1000) 70 O 1.982181 1.558356 24.721913 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002075 4.662751 24.672106 ( 0.0000, 0.0000, 1.1000) 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 07:13:18 -1.73 +inf -508.259989 3 1 +2.0559 iter: 2 07:14:17 -2.63 -2.46 -508.312301 3 1 +1.6154 iter: 3 07:15:16 -3.04 -2.43 -508.393854 3 1 +2.0978 iter: 4 07:16:15 -3.50 -2.34 -508.143425 3 1 +1.7597 iter: 5 07:17:14 -3.77 -2.75 -508.110516 3 1 +1.8055 iter: 6 07:18:13 -4.06 -2.96 -508.100215 3 1 +1.8403 iter: 7 07:19:12 -4.53 -3.13 -508.105096 2 1 +1.7978 iter: 8 07:20:11 -4.56 -3.13 -508.111584 2 1 +1.8655 iter: 9 07:21:10 -4.66 -3.08 -508.095559 2 1 +1.8279 iter: 10 07:22:10 -4.52 -3.25 -508.091975 2 1 +1.8793 iter: 11 07:23:09 -4.57 -3.29 -508.091736 2 1 +2.1079 iter: 12 07:24:08 -4.83 -3.20 -508.092263 2 1 +2.1009 iter: 13 07:25:07 -4.87 -3.36 -508.095118 2 1 +2.1926 iter: 14 07:26:09 -5.04 -3.38 -508.095263 2 1 +2.1715 iter: 15 07:27:08 -5.40 -3.41 -508.094412 2 1 +2.3001 iter: 16 07:28:07 -5.43 -3.52 -508.094396 2 1 +2.1418 iter: 17 07:29:06 -5.05 -3.57 -508.095964 2 1 +2.1076 iter: 18 07:30:05 -5.16 -3.69 -508.095289 2 1 +2.2333 iter: 19 07:31:04 -5.36 -3.75 -508.097643 2 1 +2.2911 iter: 20 07:32:03 -5.13 -3.45 -508.095124 2 1 +2.3056 iter: 21 07:33:02 -5.47 -3.72 -508.096586 2 1 +2.4471 iter: 22 07:34:00 -4.71 -3.95 -508.091026 2 1 +1.9318 iter: 23 07:35:00 -5.61 -3.79 -508.091960 2 1 +2.0250 iter: 24 07:35:59 -5.55 -3.88 -508.093067 2 1 +2.1838 iter: 25 07:36:58 -5.86 -3.86 -508.092304 2 1 +2.0659 iter: 26 07:37:56 -6.20 -3.99 -508.092264 2 1 +2.0471 iter: 27 07:38:56 -6.18 -4.06 -508.092959 2 1 +2.0863 Converged after 27 iterations. Dipole moment: (-58.757175, -43.941388, -0.147296) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.019437) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008086) 1 O ( 0.000000, 0.000000, 0.005444) 2 O ( 0.000000, 0.000000, 0.007113) 3 O ( 0.000000, 0.000000, 0.007114) 4 O ( 0.000000, 0.000000, -0.002795) 5 O ( 0.000000, 0.000000, -0.008248) 6 O ( 0.000000, 0.000000, -0.000209) 7 O ( 0.000000, 0.000000, -0.000204) 8 O ( 0.000000, 0.000000, 0.033132) 9 O ( 0.000000, 0.000000, -0.003000) 10 O ( 0.000000, 0.000000, 0.002419) 11 O ( 0.000000, 0.000000, 0.002379) 12 O ( 0.000000, 0.000000, 0.009825) 13 O ( 0.000000, 0.000000, 0.002251) 14 O ( 0.000000, 0.000000, 0.012366) 15 O ( 0.000000, 0.000000, 0.002167) 16 O ( 0.000000, 0.000000, 0.010038) 17 O ( 0.000000, 0.000000, 0.010038) 18 O ( 0.000000, 0.000000, -0.003708) 19 O ( 0.000000, 0.000000, -0.004162) 20 O ( 0.000000, 0.000000, 0.000491) 21 O ( 0.000000, 0.000000, 0.000493) 22 O ( 0.000000, 0.000000, 0.066259) 23 O ( 0.000000, 0.000000, 0.060153) 24 O ( 0.000000, 0.000000, -0.004696) 25 O ( 0.000000, 0.000000, -0.004736) 26 O ( 0.000000, 0.000000, -0.173648) 27 O ( 0.000000, 0.000000, 0.047568) 28 O ( 0.000000, 0.000000, 0.047622) 29 O ( 0.000000, 0.000000, 0.012384) 30 O ( 0.000000, 0.000000, 0.002104) 31 O ( 0.000000, 0.000000, 0.007055) 32 O ( 0.000000, 0.000000, 0.007056) 33 O ( 0.000000, 0.000000, -0.003768) 34 O ( 0.000000, 0.000000, -0.004083) 35 O ( 0.000000, 0.000000, -0.000202) 36 O ( 0.000000, 0.000000, -0.000196) 37 O ( 0.000000, 0.000000, 0.065327) 38 O ( 0.000000, 0.000000, 0.060339) 39 O ( 0.000000, 0.000000, 0.002397) 40 O ( 0.000000, 0.000000, 0.002366) 41 O ( 0.000000, 0.000000, -0.181828) 42 O ( 0.000000, 0.000000, 0.002511) 43 O ( 0.000000, 0.000000, 0.002605) 44 O ( 0.000000, 0.000000, -0.005574) 45 O ( 0.000000, 0.000000, -0.005884) 46 O ( 0.000000, 0.000000, -0.004526) 47 Ru ( 0.000000, 0.000000, 0.073639) 48 Ru ( 0.000000, 0.000000, -0.008110) 49 Ru ( 0.000000, 0.000000, -0.043029) 50 Ru ( 0.000000, 0.000000, -0.019564) 51 Ru ( 0.000000, 0.000000, 0.126662) 52 Ru ( 0.000000, 0.000000, 0.090367) 53 Ru ( 0.000000, 0.000000, -0.024948) 54 Ru ( 0.000000, 0.000000, -0.375397) 55 Ru ( 0.000000, 0.000000, 0.137398) 56 Ru ( 0.000000, 0.000000, -0.058092) 57 Ru ( 0.000000, 0.000000, 0.001624) 58 Ru ( 0.000000, 0.000000, 0.006513) 59 Ru ( 0.000000, 0.000000, 0.004792) 60 Ru ( 0.000000, 0.000000, -0.112143) 61 Ru ( 0.000000, 0.000000, 0.135378) 62 Ru ( 0.000000, 0.000000, 0.005448) 63 Ru ( 0.000000, 0.000000, 0.003012) 64 Ru ( 0.000000, 0.000000, -0.020655) 65 Ru ( 0.000000, 0.000000, 0.007278) 66 Ru ( 0.000000, 0.000000, 0.089132) 67 Ru ( 0.000000, 0.000000, -0.403174) 68 Ni ( 0.000000, 0.000000, 0.776761) 69 Ni ( 0.000000, 0.000000, 0.776675) 70 O ( 0.000000, 0.000000, 0.002243) 71 Ni ( 0.000000, 0.000000, 0.774661) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.436644 Potential: -530.242180 External: +0.000000 XC: -380.270738 Entropy (-ST): -0.459044 Local: +23.212837 -------------------------- Free energy: -508.322481 Extrapolated: -508.092959 Dipole-layer corrected work functions: 5.694953, 6.141837 eV Spin contamination: 1.921932 electrons Fermi level: -5.91840 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.98526 0.26401 -5.94154 0.20456 0 335 -5.95849 0.23013 -5.90376 0.14245 0 336 -5.92003 0.16939 -5.87938 0.10476 0 337 -5.90751 0.14859 -5.83729 0.05497 1 334 -6.01408 0.29048 -5.90055 0.13724 1 335 -5.95777 0.22910 -5.88910 0.11920 1 336 -5.93587 0.19551 -5.83373 0.05178 1 337 -5.90166 0.13904 -5.80741 0.03267 No gap Forces in eV/Ang: 0 O 0.00007 -0.00078 -0.31177 1 O 0.00005 0.00034 0.47019 2 O -0.46386 0.00752 -0.68592 3 O 0.46391 0.00747 -0.68587 4 O -0.00038 -0.00035 0.00295 5 O 0.00061 -0.00292 0.46259 6 O 0.02195 -0.00398 -0.05191 7 O -0.02204 -0.00402 -0.05215 8 O -0.00528 0.00188 0.01539 9 O -0.00258 -0.00764 0.01325 10 O -0.01416 -0.00374 -0.02295 11 O 0.01535 -0.00277 -0.01994 12 O -0.00593 0.00258 0.10851 13 O -0.02530 -0.00681 0.01525 14 O 0.00000 -0.00874 -0.34399 15 O 0.00013 0.00580 0.48595 16 O -0.44909 0.00057 -0.69002 17 O 0.44918 0.00058 -0.69000 18 O 0.00075 -0.05485 0.06970 19 O 0.00005 -0.05457 0.65615 20 O -0.00033 -0.00111 -0.03772 21 O 0.00033 -0.00109 -0.03811 22 O -0.00532 -0.01515 -0.03053 23 O -0.00043 -0.00929 -0.01644 24 O 0.05118 0.00213 0.02744 25 O -0.04987 0.00197 0.03030 26 O -0.01515 -0.15287 -0.06253 27 O -0.03320 -0.00063 0.09812 28 O 0.03592 0.00055 0.09706 29 O 0.00002 0.00765 -0.34447 30 O 0.00012 -0.00393 0.48773 31 O -0.46546 -0.00805 -0.68597 32 O 0.46550 -0.00803 -0.68590 33 O 0.00081 0.05763 0.06888 34 O 0.00047 0.04524 0.65732 35 O 0.02195 0.00230 -0.05199 36 O -0.02201 0.00236 -0.05227 37 O -0.00428 0.01811 -0.02871 38 O -0.00040 0.00884 -0.01092 39 O -0.01736 0.00540 -0.02037 40 O 0.01690 0.00480 -0.01815 41 O -0.01180 0.15574 -0.06723 42 O -0.00334 0.01594 -0.00121 43 O 0.02686 -0.00336 0.02208 44 O -0.00001 0.00007 1.40808 45 O 0.00006 0.00193 1.38836 46 O 0.00010 -0.00205 1.38304 47 Ru 0.00003 -0.00032 1.70481 48 Ru -0.00015 0.03524 -2.36807 49 Ru -0.00002 -0.00210 0.08308 50 Ru -0.00029 -0.03863 -0.30796 51 Ru 0.00037 -0.00007 -0.06583 52 Ru 0.00067 -0.06589 0.04943 53 Ru 0.00230 0.00470 -0.15108 54 Ru 0.00525 0.06290 0.04343 55 Ru 0.00006 -0.01639 1.69157 56 Ru -0.00028 -0.00261 -2.34137 57 Ru -0.00043 -0.00190 -0.00794 58 Ru -0.00015 0.00139 -0.29758 59 Ru 0.00223 -0.02569 0.03714 60 Ru -0.00056 0.00168 0.00076 61 Ru 0.00004 0.01664 1.69125 62 Ru -0.00012 -0.03291 -2.36835 63 Ru -0.00027 -0.00138 -0.00817 64 Ru -0.00035 0.03976 -0.30728 65 Ru 0.00115 0.01899 0.03705 66 Ru -0.00039 0.07220 0.04353 67 Ru 0.00300 -0.07465 0.05092 68 Ni 0.00084 -0.01365 -0.04262 69 Ni 0.00096 0.00889 -0.03101 70 O 0.03799 -0.00077 0.01991 71 Ni 0.00072 0.00143 0.10757 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197502 -0.001037 20.144353 ( 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 -0.001293 -0.001823 23.400673 ( 0.0000, 0.0000, 0.0000) 9 O 3.197835 -0.000975 22.659182 ( 0.0000, 0.0000, 0.0000) 10 O 1.241131 1.545069 21.421994 ( 0.0000, 0.0000, 0.0000) 11 O 5.153692 1.545142 21.421163 ( 0.0000, 0.0000, 0.0000) 12 O -0.001424 -0.000416 25.799930 ( 0.0000, 0.0000, 0.0000) 13 O 4.407944 1.558132 24.723175 ( 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 3.197481 3.112436 20.154031 ( 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 -0.001134 3.073224 23.374034 ( 0.0000, 0.0000, 0.0000) 23 O 3.197447 3.118717 22.605041 ( 0.0000, 0.0000, 0.0000) 24 O 1.241471 4.661384 21.415919 ( 0.0000, 0.0000, 0.0000) 25 O 5.153457 4.661449 21.415507 ( 0.0000, 0.0000, 0.0000) 26 O -0.003365 3.029978 25.910734 ( 0.0000, 0.0000, 0.0000) 27 O 4.397845 4.662197 24.849394 ( 0.0000, 0.0000, 0.0000) 28 O 1.994154 4.662059 24.848097 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197504 6.211437 20.153952 ( 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 -0.001165 6.251525 23.374159 ( 0.0000, 0.0000, 0.0000) 38 O 3.197498 6.204401 22.605349 ( 0.0000, 0.0000, 0.0000) 39 O 1.241398 7.778529 21.421051 ( 0.0000, 0.0000, 0.0000) 40 O 5.153620 7.778394 21.420324 ( 0.0000, 0.0000, 0.0000) 41 O -0.002131 6.296414 25.911929 ( 0.0000, 0.0000, 0.0000) 42 O 4.406731 7.764317 24.727407 ( 0.0000, 0.0000, 0.0000) 43 O 1.983495 7.764876 24.724561 ( 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 -0.000304 -0.001220 21.453812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197398 1.565618 21.405419 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195266 -0.001383 24.526924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002494 1.620252 24.776457 ( 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 -0.000376 3.104445 21.455790 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197418 4.661811 21.426161 ( 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 -0.000269 6.219432 21.455945 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197487 7.757778 21.405643 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002469 7.705794 24.777133 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195555 6.145206 24.569757 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195621 3.179209 24.566800 ( 0.0000, 0.0000, 1.1000) 70 O 1.982818 1.558493 24.722839 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002067 4.662774 24.673483 ( 0.0000, 0.0000, 1.1000) 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 07:41:09 -3.58 +inf -508.111445 3 1 +2.2352 iter: 2 07:42:08 -3.97 -2.96 -508.282124 3 1 +1.7793 iter: 3 07:43:07 -4.18 -2.47 -508.099169 3 1 +2.2198 iter: 4 07:44:06 -5.18 -3.34 -508.099401 2 1 +2.1802 iter: 5 07:45:05 -5.26 -3.54 -508.098117 2 1 +2.2262 iter: 6 07:46:03 -5.46 -3.82 -508.097588 2 1 +2.2273 iter: 7 07:47:02 -5.76 -3.93 -508.099255 2 1 +2.2755 iter: 8 07:48:01 -5.91 -3.82 -508.098188 2 1 +2.2641 iter: 9 07:49:00 -6.20 -3.92 -508.098741 2 1 +2.2917 iter: 10 07:49:59 -6.06 -3.97 -508.099462 2 1 +2.3387 iter: 11 07:50:58 -5.35 -3.92 -508.097429 2 1 +2.1812 iter: 12 07:51:58 -5.98 -4.03 -508.098111 2 1 +2.1942 iter: 13 07:52:56 -5.76 -4.07 -508.098841 2 1 +2.2452 iter: 14 07:53:55 -5.74 -3.96 -508.097816 2 1 +2.2020 iter: 15 07:54:54 -6.38 -4.11 -508.097784 1 1 +2.2127 Converged after 15 iterations. Dipole moment: (-58.713678, -43.936182, -0.147605) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.170697) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008424) 1 O ( 0.000000, 0.000000, 0.005690) 2 O ( 0.000000, 0.000000, 0.008653) 3 O ( 0.000000, 0.000000, 0.008654) 4 O ( 0.000000, 0.000000, -0.002451) 5 O ( 0.000000, 0.000000, -0.008810) 6 O ( 0.000000, 0.000000, -0.000117) 7 O ( 0.000000, 0.000000, -0.000112) 8 O ( 0.000000, 0.000000, 0.033442) 9 O ( 0.000000, 0.000000, -0.001837) 10 O ( 0.000000, 0.000000, 0.002435) 11 O ( 0.000000, 0.000000, 0.002403) 12 O ( 0.000000, 0.000000, 0.006617) 13 O ( 0.000000, 0.000000, 0.003604) 14 O ( 0.000000, 0.000000, 0.013303) 15 O ( 0.000000, 0.000000, 0.002573) 16 O ( 0.000000, 0.000000, 0.011923) 17 O ( 0.000000, 0.000000, 0.011924) 18 O ( 0.000000, 0.000000, -0.003542) 19 O ( 0.000000, 0.000000, -0.004754) 20 O ( 0.000000, 0.000000, 0.000572) 21 O ( 0.000000, 0.000000, 0.000573) 22 O ( 0.000000, 0.000000, 0.070092) 23 O ( 0.000000, 0.000000, 0.060592) 24 O ( 0.000000, 0.000000, -0.003756) 25 O ( 0.000000, 0.000000, -0.003792) 26 O ( 0.000000, 0.000000, -0.173930) 27 O ( 0.000000, 0.000000, 0.047937) 28 O ( 0.000000, 0.000000, 0.048007) 29 O ( 0.000000, 0.000000, 0.013330) 30 O ( 0.000000, 0.000000, 0.002470) 31 O ( 0.000000, 0.000000, 0.008544) 32 O ( 0.000000, 0.000000, 0.008546) 33 O ( 0.000000, 0.000000, -0.003629) 34 O ( 0.000000, 0.000000, -0.004672) 35 O ( 0.000000, 0.000000, -0.000115) 36 O ( 0.000000, 0.000000, -0.000110) 37 O ( 0.000000, 0.000000, 0.069150) 38 O ( 0.000000, 0.000000, 0.060829) 39 O ( 0.000000, 0.000000, 0.002424) 40 O ( 0.000000, 0.000000, 0.002404) 41 O ( 0.000000, 0.000000, -0.181818) 42 O ( 0.000000, 0.000000, 0.003851) 43 O ( 0.000000, 0.000000, 0.003959) 44 O ( 0.000000, 0.000000, -0.006564) 45 O ( 0.000000, 0.000000, -0.006065) 46 O ( 0.000000, 0.000000, -0.004974) 47 Ru ( 0.000000, 0.000000, 0.087377) 48 Ru ( 0.000000, 0.000000, -0.010029) 49 Ru ( 0.000000, 0.000000, -0.041894) 50 Ru ( 0.000000, 0.000000, -0.023015) 51 Ru ( 0.000000, 0.000000, 0.126136) 52 Ru ( 0.000000, 0.000000, 0.084755) 53 Ru ( 0.000000, 0.000000, 0.016420) 54 Ru ( 0.000000, 0.000000, -0.393246) 55 Ru ( 0.000000, 0.000000, 0.162361) 56 Ru ( 0.000000, 0.000000, -0.056884) 57 Ru ( 0.000000, 0.000000, 0.004182) 58 Ru ( 0.000000, 0.000000, 0.002043) 59 Ru ( 0.000000, 0.000000, 0.024693) 60 Ru ( 0.000000, 0.000000, -0.107145) 61 Ru ( 0.000000, 0.000000, 0.159420) 62 Ru ( 0.000000, 0.000000, -0.001111) 63 Ru ( 0.000000, 0.000000, 0.004945) 64 Ru ( 0.000000, 0.000000, -0.024055) 65 Ru ( 0.000000, 0.000000, 0.026891) 66 Ru ( 0.000000, 0.000000, 0.083850) 67 Ru ( 0.000000, 0.000000, -0.421015) 68 Ni ( 0.000000, 0.000000, 0.776345) 69 Ni ( 0.000000, 0.000000, 0.776073) 70 O ( 0.000000, 0.000000, 0.003617) 71 Ni ( 0.000000, 0.000000, 0.802972) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.862893 Potential: -530.579979 External: +0.000000 XC: -380.372044 Entropy (-ST): -0.457548 Local: +23.220120 -------------------------- Free energy: -508.326558 Extrapolated: -508.097784 Dipole-layer corrected work functions: 5.696142, 6.143962 eV Spin contamination: 1.924746 electrons Fermi level: -5.92005 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.98901 0.26629 -5.94418 0.20611 0 335 -5.96811 0.24112 -5.90200 0.13690 0 336 -5.92568 0.17604 -5.88014 0.10347 0 337 -5.90790 0.14651 -5.83928 0.05528 1 334 -6.01680 0.29127 -5.90101 0.13531 1 335 -5.96364 0.23504 -5.88476 0.11017 1 336 -5.93912 0.19807 -5.83539 0.05178 1 337 -5.90409 0.14028 -5.80581 0.03079 No gap Forces in eV/Ang: 0 O 0.00008 -0.00061 -0.31809 1 O 0.00006 -0.00054 0.47248 2 O -0.46369 0.00859 -0.68512 3 O 0.46372 0.00855 -0.68507 4 O -0.00033 -0.00200 0.01652 5 O 0.00064 -0.00302 0.48543 6 O 0.01970 -0.00224 -0.05254 7 O -0.01978 -0.00228 -0.05279 8 O -0.00428 0.00697 0.00864 9 O -0.00373 -0.01109 0.02489 10 O -0.02594 0.00244 -0.03140 11 O 0.02677 0.00322 -0.02825 12 O -0.00635 0.00493 0.15657 13 O -0.02651 -0.00099 0.03035 14 O 0.00001 -0.01087 -0.34466 15 O 0.00013 0.00493 0.49713 16 O -0.44918 -0.00016 -0.68966 17 O 0.44927 -0.00015 -0.68963 18 O 0.00120 -0.08554 0.09929 19 O 0.00009 -0.05141 0.64447 20 O 0.00255 -0.00115 -0.03931 21 O -0.00254 -0.00112 -0.03972 22 O -0.00551 -0.03196 -0.04312 23 O 0.00003 -0.01162 -0.00831 24 O 0.07800 0.00319 0.03648 25 O -0.07685 0.00339 0.03991 26 O -0.01714 -0.20334 -0.10621 27 O -0.07072 -0.00257 0.10200 28 O 0.07617 0.00094 0.10490 29 O 0.00001 0.00980 -0.34476 30 O 0.00011 -0.00506 0.49616 31 O -0.46450 -0.00834 -0.68509 32 O 0.46453 -0.00831 -0.68502 33 O 0.00118 0.08927 0.09946 34 O 0.00041 0.04148 0.64608 35 O 0.01944 0.00078 -0.05277 36 O -0.01952 0.00083 -0.05307 37 O -0.00440 0.03657 -0.03786 38 O 0.00012 0.00802 0.00310 39 O -0.02851 0.00311 -0.02824 40 O 0.02767 0.00230 -0.02578 41 O -0.01299 0.20925 -0.11669 42 O 0.00273 0.01346 0.00856 43 O 0.02764 -0.01191 0.03890 44 O -0.00002 0.00075 1.39742 45 O 0.00008 0.00091 1.36913 46 O 0.00010 -0.00022 1.37173 47 Ru 0.00004 -0.00072 1.70383 48 Ru -0.00012 0.03365 -2.37513 49 Ru -0.00007 -0.00217 0.06097 50 Ru -0.00031 -0.02899 -0.30879 51 Ru 0.00029 -0.00016 -0.05576 52 Ru 0.00110 -0.03984 0.01764 53 Ru 0.00156 0.00165 -0.05091 54 Ru 0.00224 0.07786 0.05387 55 Ru 0.00005 -0.01940 1.68719 56 Ru -0.00028 0.00000 -2.34424 57 Ru -0.00032 -0.02132 -0.02519 58 Ru -0.00017 0.00083 -0.30221 59 Ru 0.00105 -0.05371 0.01743 60 Ru 0.00119 -0.00012 0.02574 61 Ru 0.00004 0.01989 1.68788 62 Ru -0.00011 -0.03366 -2.37509 63 Ru -0.00018 0.01693 -0.02584 64 Ru -0.00036 0.03082 -0.30823 65 Ru 0.00003 0.04878 0.01614 66 Ru 0.00049 0.04684 0.01774 67 Ru 0.00009 -0.09226 0.06048 68 Ni 0.00177 -0.02455 -0.02106 69 Ni 0.00361 0.02207 -0.00938 70 O 0.03982 0.00361 0.03647 71 Ni -0.00047 0.00230 0.09928 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O ORu O O Ru 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 3.197433 -0.000910 20.147673 ( 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 -0.001605 -0.001711 23.402100 ( 0.0000, 0.0000, 0.0000) 9 O 3.197680 -0.001860 22.649419 ( 0.0000, 0.0000, 0.0000) 10 O 1.238886 1.545082 21.421940 ( 0.0000, 0.0000, 0.0000) 11 O 5.155927 1.545181 21.421386 ( 0.0000, 0.0000, 0.0000) 12 O -0.002606 -0.000390 25.808957 ( 0.0000, 0.0000, 0.0000) 13 O 4.404594 1.557931 24.727950 ( 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 3.197536 3.102743 20.162463 ( 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 -0.001555 3.074947 23.371728 ( 0.0000, 0.0000, 0.0000) 23 O 3.197426 3.118638 22.605772 ( 0.0000, 0.0000, 0.0000) 24 O 1.247564 4.661518 21.415999 ( 0.0000, 0.0000, 0.0000) 25 O 5.147412 4.661581 21.415768 ( 0.0000, 0.0000, 0.0000) 26 O -0.004928 3.026051 25.902468 ( 0.0000, 0.0000, 0.0000) 27 O 4.392662 4.662071 24.858452 ( 0.0000, 0.0000, 0.0000) 28 O 1.999515 4.662170 24.857046 ( 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 3.197558 6.220928 20.162179 ( 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 -0.001536 6.250271 23.371902 ( 0.0000, 0.0000, 0.0000) 38 O 3.197514 6.204629 22.606878 ( 0.0000, 0.0000, 0.0000) 39 O 1.239029 7.778896 21.421298 ( 0.0000, 0.0000, 0.0000) 40 O 5.155904 7.778693 21.420739 ( 0.0000, 0.0000, 0.0000) 41 O -0.003296 6.300627 25.903205 ( 0.0000, 0.0000, 0.0000) 42 O 4.405173 7.765248 24.730358 ( 0.0000, 0.0000, 0.0000) 43 O 1.987081 7.764562 24.729842 ( 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 -0.000300 -0.001184 21.446623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197429 1.563800 21.408962 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195703 -0.000968 24.486929 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001910 1.625316 24.784173 ( 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 -0.000181 3.103630 21.459827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197307 4.661964 21.425274 ( 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 -0.000149 6.219805 21.459946 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197444 7.760244 21.408489 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002210 7.699828 24.785383 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195605 6.143257 24.564418 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195657 3.180753 24.562517 ( 0.0000, 0.0000, 1.1000) 70 O 1.987147 1.557859 24.727875 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001961 4.662970 24.682936 ( 0.0000, 0.0000, 1.1000) 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 07:57:06 -1.89 +inf -510.944936 3 1 +2.2091 iter: 2 07:58:05 -1.82 -1.90 -541.725104 4 1 +0.8562 iter: 3 07:59:04 -2.09 -1.39 -508.211751 3 1 +1.8189 iter: 4 08:00:03 -2.94 -2.51 -508.129036 3 1 +1.8033 iter: 5 08:01:02 -3.57 -2.73 -508.096172 3 1 +1.8048 iter: 6 08:02:01 -3.79 -2.88 -508.079379 3 1 +1.8288 iter: 7 08:03:00 -4.06 -3.06 -508.082482 3 1 +1.9724 iter: 8 08:03:59 -4.77 -2.93 -508.072631 2 1 +1.8880 iter: 9 08:04:58 -4.81 -3.23 -508.071110 3 1 +1.9242 iter: 10 08:05:57 -4.93 -3.21 -508.073075 2 1 +1.9374 iter: 11 08:06:55 -4.73 -3.24 -508.077722 3 1 +1.9205 iter: 12 08:07:54 -5.04 -3.40 -508.077905 2 1 +1.8944 iter: 13 08:08:53 -5.08 -3.40 -508.078880 2 1 +1.9141 iter: 14 08:09:52 -5.37 -3.38 -508.078809 2 1 +1.8730 iter: 15 08:10:51 -5.52 -3.52 -508.078886 2 1 +1.8722 iter: 16 08:11:50 -5.24 -3.51 -508.079518 2 1 +1.8293 iter: 17 08:12:49 -5.17 -3.57 -508.080437 2 1 +1.8024 iter: 18 08:13:48 -5.00 -3.65 -508.076857 2 1 +2.0114 iter: 19 08:14:47 -5.25 -3.43 -508.078754 2 1 +1.9327 iter: 20 08:15:46 -5.64 -3.85 -508.079310 2 1 +1.9320 iter: 21 08:16:45 -5.40 -3.97 -508.076637 2 1 +1.9450 iter: 22 08:17:44 -5.48 -3.96 -508.076375 2 1 +1.9511 iter: 23 08:18:42 -5.73 -4.04 -508.076975 2 1 +1.9471 iter: 24 08:19:42 -5.94 -4.05 -508.076288 2 1 +1.9615 iter: 25 08:20:40 -6.04 -4.12 -508.076868 2 1 +1.9647 Converged after 25 iterations. Dipole moment: (-58.472646, -43.912167, -0.143034) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.959414) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006551) 1 O ( 0.000000, 0.000000, 0.004608) 2 O ( 0.000000, 0.000000, 0.005744) 3 O ( 0.000000, 0.000000, 0.005743) 4 O ( 0.000000, 0.000000, -0.002493) 5 O ( 0.000000, 0.000000, -0.007556) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000008) 8 O ( 0.000000, 0.000000, 0.030354) 9 O ( 0.000000, 0.000000, -0.003555) 10 O ( 0.000000, 0.000000, 0.002024) 11 O ( 0.000000, 0.000000, 0.002052) 12 O ( 0.000000, 0.000000, 0.008619) 13 O ( 0.000000, 0.000000, 0.001067) 14 O ( 0.000000, 0.000000, 0.011521) 15 O ( 0.000000, 0.000000, 0.001077) 16 O ( 0.000000, 0.000000, 0.008675) 17 O ( 0.000000, 0.000000, 0.008674) 18 O ( 0.000000, 0.000000, -0.003635) 19 O ( 0.000000, 0.000000, -0.003876) 20 O ( 0.000000, 0.000000, 0.000328) 21 O ( 0.000000, 0.000000, 0.000321) 22 O ( 0.000000, 0.000000, 0.070675) 23 O ( 0.000000, 0.000000, 0.058210) 24 O ( 0.000000, 0.000000, -0.003077) 25 O ( 0.000000, 0.000000, -0.003068) 26 O ( 0.000000, 0.000000, -0.164795) 27 O ( 0.000000, 0.000000, 0.048680) 28 O ( 0.000000, 0.000000, 0.048786) 29 O ( 0.000000, 0.000000, 0.011620) 30 O ( 0.000000, 0.000000, 0.000868) 31 O ( 0.000000, 0.000000, 0.005694) 32 O ( 0.000000, 0.000000, 0.005695) 33 O ( 0.000000, 0.000000, -0.003680) 34 O ( 0.000000, 0.000000, -0.003859) 35 O ( 0.000000, 0.000000, -0.000021) 36 O ( 0.000000, 0.000000, -0.000024) 37 O ( 0.000000, 0.000000, 0.070284) 38 O ( 0.000000, 0.000000, 0.058537) 39 O ( 0.000000, 0.000000, 0.002050) 40 O ( 0.000000, 0.000000, 0.002099) 41 O ( 0.000000, 0.000000, -0.167278) 42 O ( 0.000000, 0.000000, 0.001170) 43 O ( 0.000000, 0.000000, 0.001283) 44 O ( 0.000000, 0.000000, -0.011980) 45 O ( 0.000000, 0.000000, -0.006866) 46 O ( 0.000000, 0.000000, -0.004433) 47 Ru ( 0.000000, 0.000000, 0.057600) 48 Ru ( 0.000000, 0.000000, -0.031213) 49 Ru ( 0.000000, 0.000000, -0.036980) 50 Ru ( 0.000000, 0.000000, -0.019333) 51 Ru ( 0.000000, 0.000000, 0.109567) 52 Ru ( 0.000000, 0.000000, 0.084256) 53 Ru ( 0.000000, 0.000000, -0.036961) 54 Ru ( 0.000000, 0.000000, -0.385176) 55 Ru ( 0.000000, 0.000000, 0.118965) 56 Ru ( 0.000000, 0.000000, -0.039375) 57 Ru ( 0.000000, 0.000000, 0.002744) 58 Ru ( 0.000000, 0.000000, 0.004797) 59 Ru ( 0.000000, 0.000000, 0.030776) 60 Ru ( 0.000000, 0.000000, -0.116153) 61 Ru ( 0.000000, 0.000000, 0.117252) 62 Ru ( 0.000000, 0.000000, -0.014686) 63 Ru ( 0.000000, 0.000000, 0.002408) 64 Ru ( 0.000000, 0.000000, -0.019695) 65 Ru ( 0.000000, 0.000000, 0.031055) 66 Ru ( 0.000000, 0.000000, 0.084509) 67 Ru ( 0.000000, 0.000000, -0.394187) 68 Ni ( 0.000000, 0.000000, 0.755433) 69 Ni ( 0.000000, 0.000000, 0.754273) 70 O ( 0.000000, 0.000000, 0.001140) 71 Ni ( 0.000000, 0.000000, 0.823504) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.136612 Potential: -533.332504 External: +0.000000 XC: -380.850092 Entropy (-ST): -0.457366 Local: +23.197799 -------------------------- Free energy: -508.305551 Extrapolated: -508.076868 Dipole-layer corrected work functions: 5.696944, 6.130897 eV Spin contamination: 1.903800 electrons Fermi level: -5.91392 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97765 0.26051 -5.93352 0.19892 0 335 -5.96144 0.24040 -5.89809 0.14050 0 336 -5.91365 0.16621 -5.86917 0.09669 0 337 -5.89596 0.13705 -5.83148 0.05375 1 334 -6.00556 0.28736 -5.90374 0.14975 1 335 -5.95067 0.22530 -5.88781 0.12411 1 336 -5.93275 0.19768 -5.83526 0.05725 1 337 -5.89572 0.13667 -5.80605 0.03455 No gap Forces in eV/Ang: 0 O 0.00004 -0.00090 -0.31975 1 O 0.00014 -0.00144 0.47865 2 O -0.46545 0.00770 -0.68706 3 O 0.46538 0.00767 -0.68702 4 O 0.00125 0.00177 -0.04560 5 O 0.00056 -0.00296 0.43465 6 O 0.02040 -0.00395 -0.05424 7 O -0.02057 -0.00385 -0.05452 8 O 0.00369 0.00321 0.01165 9 O -0.00312 0.00885 -0.27635 10 O 0.03213 -0.00918 -0.02182 11 O -0.02960 -0.00916 -0.02309 12 O 0.00708 -0.00095 0.05956 13 O 0.00483 -0.02847 -0.12919 14 O -0.00001 -0.00897 -0.34726 15 O 0.00008 0.00619 0.50173 16 O -0.45253 -0.00023 -0.69280 17 O 0.45260 -0.00022 -0.69285 18 O -0.00050 0.13853 -0.16314 19 O 0.00053 -0.03919 0.67079 20 O -0.01535 -0.00115 -0.01323 21 O 0.01528 -0.00114 -0.01333 22 O 0.00147 -0.03936 0.08096 23 O -0.00137 -0.01448 -0.00040 24 O -0.11196 -0.00256 0.04510 25 O 0.11077 -0.00310 0.04452 26 O -0.00420 0.06042 0.30345 27 O 0.06657 0.00549 0.03177 28 O -0.08080 0.00191 0.04003 29 O 0.00002 0.00743 -0.34776 30 O 0.00005 -0.00566 0.49913 31 O -0.46663 -0.00743 -0.68785 32 O 0.46661 -0.00739 -0.68782 33 O -0.00086 -0.12554 -0.15814 34 O 0.00069 0.02835 0.67355 35 O 0.01982 0.00249 -0.05412 36 O -0.01997 0.00239 -0.05438 37 O 0.00103 0.03236 0.08147 38 O -0.00118 0.01999 -0.02472 39 O 0.03207 0.00436 -0.02372 40 O -0.03057 0.00542 -0.02507 41 O -0.00563 -0.08255 0.32189 42 O -0.01141 0.03994 -0.13982 43 O -0.00396 0.03717 -0.13340 44 O -0.00003 0.00192 1.40922 45 O 0.00007 0.00008 1.37514 46 O 0.00012 -0.00065 1.37669 47 Ru 0.00005 0.00044 1.70867 48 Ru -0.00000 0.03532 -2.37748 49 Ru -0.00031 -0.00142 0.08269 50 Ru -0.00031 -0.01261 -0.31239 51 Ru -0.00238 0.00132 0.14207 52 Ru 0.00043 0.04137 -0.09834 53 Ru 0.00708 -0.02260 0.82669 54 Ru -0.00242 -0.39976 -0.27121 55 Ru 0.00006 -0.02030 1.69531 56 Ru -0.00028 0.00002 -2.34379 57 Ru -0.00013 -0.03838 0.05215 58 Ru -0.00017 0.00122 -0.29357 59 Ru -0.00481 0.02971 -0.08977 60 Ru 0.00582 0.00333 0.02780 61 Ru 0.00004 0.01964 1.69632 62 Ru -0.00009 -0.03517 -2.37463 63 Ru 0.00000 0.03275 0.05002 64 Ru -0.00023 0.01492 -0.31175 65 Ru -0.00423 -0.01079 -0.09134 66 Ru 0.00125 -0.06586 -0.08417 67 Ru 0.00722 0.41924 -0.28698 68 Ni 0.00948 0.01633 0.06140 69 Ni 0.00724 -0.01222 0.06523 70 O -0.01370 -0.01898 -0.12530 71 Ni -0.00053 -0.00511 -0.07085 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197477 -0.001006 20.143242 ( 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 -0.001474 -0.001698 23.402520 ( 0.0000, 0.0000, 0.0000) 9 O 3.197744 -0.001152 22.653895 ( 0.0000, 0.0000, 0.0000) 10 O 1.240756 1.544995 21.421051 ( 0.0000, 0.0000, 0.0000) 11 O 5.154116 1.545105 21.420350 ( 0.0000, 0.0000, 0.0000) 12 O -0.001658 -0.000421 25.805805 ( 0.0000, 0.0000, 0.0000) 13 O 4.406683 1.556735 24.722553 ( 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 3.197493 3.111981 20.155615 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001258 3.071841 23.373725 ( 0.0000, 0.0000, 0.0000) 23 O 3.197390 3.118238 22.605213 ( 0.0000, 0.0000, 0.0000) 24 O 1.242771 4.661473 21.416983 ( 0.0000, 0.0000, 0.0000) 25 O 5.152188 4.661518 21.416681 ( 0.0000, 0.0000, 0.0000) 26 O -0.004012 3.025443 25.910804 ( 0.0000, 0.0000, 0.0000) 27 O 4.397040 4.662195 24.854922 ( 0.0000, 0.0000, 0.0000) 28 O 1.994997 4.662065 24.853536 ( 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 3.197523 6.212047 20.155482 ( 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 -0.001316 6.252928 23.373822 ( 0.0000, 0.0000, 0.0000) 38 O 3.197473 6.204951 22.605492 ( 0.0000, 0.0000, 0.0000) 39 O 1.240887 7.778656 21.420285 ( 0.0000, 0.0000, 0.0000) 40 O 5.154114 7.778506 21.419655 ( 0.0000, 0.0000, 0.0000) 41 O -0.002718 6.301133 25.912028 ( 0.0000, 0.0000, 0.0000) 42 O 4.406207 7.765949 24.725910 ( 0.0000, 0.0000, 0.0000) 43 O 1.984821 7.765769 24.723954 ( 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 -0.000308 -0.001189 21.452467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197411 1.565363 21.404102 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195405 -0.001310 24.511979 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002239 1.619343 24.779059 ( 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 -0.000292 3.104185 21.457839 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197362 4.661882 21.426832 ( 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 -0.000227 6.219580 21.458001 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197455 7.758341 21.404070 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002298 7.706437 24.779713 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195591 6.144715 24.568877 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195637 3.179341 24.566513 ( 0.0000, 0.0000, 1.1000) 70 O 1.984601 1.557329 24.722615 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001999 4.662865 24.678311 ( 0.0000, 0.0000, 1.1000) 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 08:22:52 -2.16 +inf -509.080323 4 1 +1.3148 iter: 2 08:23:51 -2.25 -2.13 -521.095363 3 1 +2.2048 iter: 3 08:24:50 -2.51 -1.55 -508.137261 3 1 +1.6488 iter: 4 08:25:49 -3.47 -2.84 -508.110457 3 1 +1.7634 iter: 5 08:26:48 -3.87 -3.02 -508.100287 2 1 +1.7772 iter: 6 08:27:47 -4.09 -3.14 -508.098164 3 1 +1.7563 iter: 7 08:28:45 -4.49 -3.26 -508.101497 2 1 +1.7915 iter: 8 08:29:44 -4.66 -3.16 -508.099338 3 1 +1.7336 iter: 9 08:30:43 -5.29 -3.24 -508.098227 2 1 +1.7509 iter: 10 08:31:42 -5.15 -3.34 -508.100655 2 1 +1.7628 iter: 11 08:32:41 -5.02 -3.41 -508.101140 2 1 +1.7646 iter: 12 08:33:40 -5.19 -3.52 -508.099103 2 1 +1.8188 iter: 13 08:34:38 -5.05 -3.43 -508.096858 2 1 +1.9516 iter: 14 08:35:37 -5.39 -3.61 -508.098251 2 1 +1.8853 iter: 15 08:36:36 -5.73 -3.68 -508.098565 2 1 +1.9707 iter: 16 08:37:35 -5.44 -3.68 -508.102533 2 1 +2.0589 iter: 17 08:38:34 -5.65 -3.43 -508.100115 2 1 +2.1007 iter: 18 08:39:33 -5.91 -3.72 -508.100435 2 1 +2.1269 iter: 19 08:40:32 -5.86 -3.83 -508.101259 2 1 +2.1667 iter: 20 08:41:31 -5.54 -3.86 -508.100161 2 1 +2.0693 iter: 21 08:42:31 -5.38 -3.74 -508.099180 2 1 +2.0584 iter: 22 08:43:29 -6.06 -3.89 -508.099867 2 1 +2.1220 iter: 23 08:44:28 -6.40 -3.93 -508.099934 1 1 +2.1241 iter: 24 08:45:27 -6.19 -3.90 -508.100258 2 1 +2.2003 iter: 25 08:46:26 -5.42 -3.82 -508.098464 2 1 +1.9720 iter: 26 08:47:25 -5.82 -4.00 -508.099407 2 1 +2.0620 iter: 27 08:48:24 -5.77 -3.99 -508.100345 2 1 +2.1457 iter: 28 08:49:23 -5.91 -3.88 -508.099646 2 1 +2.0398 iter: 29 08:50:23 -5.86 -3.96 -508.099023 2 1 +1.9653 iter: 30 08:51:22 -5.99 -4.06 -508.099973 2 1 +2.0767 iter: 31 08:52:21 -5.99 -4.04 -508.100415 2 1 +2.0868 iter: 32 08:53:21 -5.84 -4.03 -508.101269 2 1 +2.1345 iter: 33 08:54:19 -5.37 -3.93 -508.099354 2 1 +2.0536 iter: 34 08:55:18 -5.58 -4.07 -508.100509 2 1 +2.1239 iter: 35 08:56:17 -5.88 -3.98 -508.100834 2 1 +2.1557 iter: 36 08:57:16 -5.85 -3.99 -508.099658 2 1 +2.0310 iter: 37 08:58:15 -5.59 -3.94 -508.102092 2 1 +2.1169 iter: 38 08:59:14 -5.79 -3.68 -508.101246 2 1 +2.1558 iter: 39 09:00:13 -6.32 -4.04 -508.101302 2 1 +2.1672 Converged after 39 iterations. Dipole moment: (-58.624442, -43.938452, -0.148402) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.105841) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008219) 1 O ( 0.000000, 0.000000, 0.005586) 2 O ( 0.000000, 0.000000, 0.007701) 3 O ( 0.000000, 0.000000, 0.007701) 4 O ( 0.000000, 0.000000, -0.002460) 5 O ( 0.000000, 0.000000, -0.008482) 6 O ( 0.000000, 0.000000, -0.000114) 7 O ( 0.000000, 0.000000, -0.000113) 8 O ( 0.000000, 0.000000, 0.032771) 9 O ( 0.000000, 0.000000, -0.002992) 10 O ( 0.000000, 0.000000, 0.002265) 11 O ( 0.000000, 0.000000, 0.002255) 12 O ( 0.000000, 0.000000, 0.005915) 13 O ( 0.000000, 0.000000, 0.001687) 14 O ( 0.000000, 0.000000, 0.012924) 15 O ( 0.000000, 0.000000, 0.002453) 16 O ( 0.000000, 0.000000, 0.010950) 17 O ( 0.000000, 0.000000, 0.010949) 18 O ( 0.000000, 0.000000, -0.003685) 19 O ( 0.000000, 0.000000, -0.004555) 20 O ( 0.000000, 0.000000, 0.000510) 21 O ( 0.000000, 0.000000, 0.000508) 22 O ( 0.000000, 0.000000, 0.071775) 23 O ( 0.000000, 0.000000, 0.059437) 24 O ( 0.000000, 0.000000, -0.003588) 25 O ( 0.000000, 0.000000, -0.003606) 26 O ( 0.000000, 0.000000, -0.174425) 27 O ( 0.000000, 0.000000, 0.048024) 28 O ( 0.000000, 0.000000, 0.048125) 29 O ( 0.000000, 0.000000, 0.012884) 30 O ( 0.000000, 0.000000, 0.002741) 31 O ( 0.000000, 0.000000, 0.007663) 32 O ( 0.000000, 0.000000, 0.007664) 33 O ( 0.000000, 0.000000, -0.003895) 34 O ( 0.000000, 0.000000, -0.004543) 35 O ( 0.000000, 0.000000, -0.000085) 36 O ( 0.000000, 0.000000, -0.000084) 37 O ( 0.000000, 0.000000, 0.071149) 38 O ( 0.000000, 0.000000, 0.059752) 39 O ( 0.000000, 0.000000, 0.002265) 40 O ( 0.000000, 0.000000, 0.002271) 41 O ( 0.000000, 0.000000, -0.179517) 42 O ( 0.000000, 0.000000, 0.001808) 43 O ( 0.000000, 0.000000, 0.001930) 44 O ( 0.000000, 0.000000, -0.003399) 45 O ( 0.000000, 0.000000, -0.004336) 46 O ( 0.000000, 0.000000, -0.006992) 47 Ru ( 0.000000, 0.000000, 0.076526) 48 Ru ( 0.000000, 0.000000, 0.015718) 49 Ru ( 0.000000, 0.000000, -0.041788) 50 Ru ( 0.000000, 0.000000, -0.021449) 51 Ru ( 0.000000, 0.000000, 0.119516) 52 Ru ( 0.000000, 0.000000, 0.088348) 53 Ru ( 0.000000, 0.000000, -0.014762) 54 Ru ( 0.000000, 0.000000, -0.405425) 55 Ru ( 0.000000, 0.000000, 0.148336) 56 Ru ( 0.000000, 0.000000, -0.067476) 57 Ru ( 0.000000, 0.000000, 0.003494) 58 Ru ( 0.000000, 0.000000, 0.003431) 59 Ru ( 0.000000, 0.000000, 0.029980) 60 Ru ( 0.000000, 0.000000, -0.119897) 61 Ru ( 0.000000, 0.000000, 0.149208) 62 Ru ( 0.000000, 0.000000, -0.003065) 63 Ru ( 0.000000, 0.000000, 0.004062) 64 Ru ( 0.000000, 0.000000, -0.022156) 65 Ru ( 0.000000, 0.000000, 0.030903) 66 Ru ( 0.000000, 0.000000, 0.087813) 67 Ru ( 0.000000, 0.000000, -0.423387) 68 Ni ( 0.000000, 0.000000, 0.770632) 69 Ni ( 0.000000, 0.000000, 0.771366) 70 O ( 0.000000, 0.000000, 0.001722) 71 Ni ( 0.000000, 0.000000, 0.832136) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.120983 Potential: -531.672110 External: +0.000000 XC: -380.529910 Entropy (-ST): -0.457284 Local: +23.208376 -------------------------- Free energy: -508.329944 Extrapolated: -508.101302 Dipole-layer corrected work functions: 5.695954, 6.146194 eV Spin contamination: 1.967647 electrons Fermi level: -5.92107 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.98844 0.26456 -5.94690 0.20878 0 335 -5.97138 0.24409 -5.90344 0.13758 0 336 -5.92600 0.17487 -5.87977 0.10149 0 337 -5.90749 0.14417 -5.84070 0.05565 1 334 -6.01799 0.29139 -5.90165 0.13470 1 335 -5.96264 0.23221 -5.88684 0.11173 1 336 -5.94191 0.20090 -5.83991 0.05492 1 337 -5.90592 0.14160 -5.80838 0.03167 No gap Forces in eV/Ang: 0 O 0.00005 -0.00068 -0.31598 1 O 0.00009 0.00239 0.46671 2 O -0.46624 0.01036 -0.68523 3 O 0.46623 0.01031 -0.68519 4 O 0.00042 0.00295 -0.05232 5 O 0.00071 -0.00312 0.44571 6 O 0.02094 -0.00174 -0.05388 7 O -0.02105 -0.00175 -0.05415 8 O -0.00018 0.00193 0.00913 9 O -0.00296 0.00249 -0.10760 10 O 0.01377 -0.00449 -0.02488 11 O -0.01179 -0.00337 -0.02393 12 O 0.00087 0.00149 0.06695 13 O 0.00288 -0.01171 -0.03906 14 O -0.00000 -0.01177 -0.34808 15 O 0.00011 0.00558 0.49023 16 O -0.45285 0.00037 -0.69031 17 O 0.45294 0.00039 -0.69031 18 O 0.00051 0.03708 -0.04031 19 O 0.00026 -0.04166 0.66320 20 O -0.00138 -0.00096 -0.04038 21 O 0.00135 -0.00094 -0.04069 22 O -0.00296 -0.06272 0.02400 23 O -0.00021 -0.00048 -0.03310 24 O -0.03321 -0.00073 0.04320 25 O 0.03347 -0.00132 0.04453 26 O -0.00720 -0.13781 0.10894 27 O 0.01775 0.00253 0.04607 28 O -0.01892 0.00138 0.06132 29 O 0.00002 0.01051 -0.34833 30 O 0.00010 -0.00728 0.49091 31 O -0.46682 -0.01073 -0.68556 32 O 0.46683 -0.01070 -0.68551 33 O 0.00042 -0.02789 -0.03882 34 O 0.00050 0.03181 0.66424 35 O 0.02080 0.00014 -0.05405 36 O -0.02090 0.00016 -0.05432 37 O -0.00298 0.05812 0.02586 38 O -0.00009 0.00221 -0.04266 39 O 0.01236 0.00286 -0.02442 40 O -0.01166 0.00293 -0.02321 41 O -0.00584 0.13485 0.11294 42 O -0.00193 0.02069 -0.04959 43 O 0.00026 0.01475 -0.03869 44 O -0.00002 0.00299 1.39932 45 O 0.00007 0.00137 1.37250 46 O 0.00011 -0.00287 1.37421 47 Ru 0.00005 -0.00035 1.70697 48 Ru -0.00009 0.03217 -2.37275 49 Ru -0.00017 -0.00328 0.04576 50 Ru -0.00027 -0.02505 -0.30402 51 Ru -0.00063 -0.00035 -0.03829 52 Ru 0.00115 -0.02122 0.02965 53 Ru 0.00571 -0.00362 0.09675 54 Ru 0.00078 -0.00706 -0.03610 55 Ru 0.00006 -0.01711 1.69271 56 Ru -0.00030 -0.00076 -2.34262 57 Ru -0.00027 -0.01782 -0.01076 58 Ru -0.00013 0.00117 -0.29612 59 Ru -0.00017 -0.05067 -0.01965 60 Ru 0.00256 0.00242 0.01363 61 Ru 0.00004 0.01736 1.69248 62 Ru -0.00011 -0.03228 -2.36892 63 Ru -0.00012 0.01428 -0.01091 64 Ru -0.00031 0.02728 -0.30380 65 Ru -0.00107 0.04916 -0.02233 66 Ru 0.00097 0.02115 0.03101 67 Ru 0.00148 -0.00097 -0.03299 68 Ni 0.00437 -0.01531 -0.00517 69 Ni 0.00519 0.01685 0.00321 70 O -0.00155 -0.00561 -0.03590 71 Ni -0.00044 0.00010 0.06257 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197481 -0.001023 20.139005 ( 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 -0.001531 -0.001461 23.404393 ( 0.0000, 0.0000, 0.0000) 9 O 3.197667 -0.000908 22.650911 ( 0.0000, 0.0000, 0.0000) 10 O 1.241406 1.545046 21.419346 ( 0.0000, 0.0000, 0.0000) 11 O 5.153547 1.545204 21.418685 ( 0.0000, 0.0000, 0.0000) 12 O -0.001307 -0.000403 25.810640 ( 0.0000, 0.0000, 0.0000) 13 O 4.406908 1.554726 24.718851 ( 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 3.197490 3.116790 20.153299 ( 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 -0.001205 3.067413 23.374564 ( 0.0000, 0.0000, 0.0000) 23 O 3.197327 3.117618 22.604902 ( 0.0000, 0.0000, 0.0000) 24 O 1.241359 4.661539 21.418938 ( 0.0000, 0.0000, 0.0000) 25 O 5.153612 4.661556 21.418714 ( 0.0000, 0.0000, 0.0000) 26 O -0.004099 3.018544 25.915760 ( 0.0000, 0.0000, 0.0000) 27 O 4.398307 4.662236 24.858117 ( 0.0000, 0.0000, 0.0000) 28 O 1.993782 4.662015 24.856945 ( 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 3.197533 6.207664 20.153219 ( 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 -0.001352 6.257073 23.374655 ( 0.0000, 0.0000, 0.0000) 38 O 3.197444 6.205535 22.604686 ( 0.0000, 0.0000, 0.0000) 39 O 1.241417 7.778529 21.418689 ( 0.0000, 0.0000, 0.0000) 40 O 5.153606 7.778395 21.418127 ( 0.0000, 0.0000, 0.0000) 41 O -0.002936 6.308297 25.917200 ( 0.0000, 0.0000, 0.0000) 42 O 4.406487 7.767942 24.721849 ( 0.0000, 0.0000, 0.0000) 43 O 1.984578 7.767315 24.719974 ( 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 -0.000320 -0.001177 21.454163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197432 1.566867 21.399545 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195374 -0.001483 24.511900 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002269 1.616314 24.779329 ( 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 -0.000297 3.103043 21.458223 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197382 4.661863 21.429106 ( 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 -0.000260 6.220788 21.458363 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197457 7.757054 21.399636 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002292 7.709424 24.779649 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195639 6.144658 24.571156 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195722 3.179142 24.569117 ( 0.0000, 0.0000, 1.1000) 70 O 1.984578 1.555894 24.719415 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001987 4.662930 24.680590 ( 0.0000, 0.0000, 1.1000) 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 09:02:25 -2.74 +inf -510.075247 3 1 +1.7888 iter: 2 09:03:24 -2.07 -1.99 -532.564732 3 1 +1.2944 iter: 3 09:04:23 -2.27 -1.43 -508.165604 4 1 +1.8229 iter: 4 09:05:23 -3.21 -2.76 -508.114440 3 1 +1.9447 iter: 5 09:06:21 -3.71 -3.02 -508.101065 2 1 +2.0478 iter: 6 09:07:21 -4.06 -3.29 -508.102219 2 1 +2.1697 iter: 7 09:08:19 -4.31 -3.43 -508.104802 2 1 +2.2118 iter: 8 09:09:18 -5.09 -3.48 -508.103989 2 1 +2.2923 iter: 9 09:10:17 -5.10 -3.34 -508.103557 2 1 +2.2851 iter: 10 09:11:15 -5.32 -3.71 -508.104807 2 1 +2.3488 iter: 11 09:12:14 -5.29 -3.74 -508.102462 2 1 +2.1660 iter: 12 09:13:13 -5.54 -3.72 -508.102126 2 1 +2.1537 iter: 13 09:14:11 -6.01 -3.66 -508.103125 2 1 +2.1779 iter: 14 09:15:10 -5.78 -3.80 -508.104032 2 1 +2.2113 iter: 15 09:16:09 -6.12 -3.83 -508.103356 2 1 +2.1797 iter: 16 09:17:08 -5.97 -3.85 -508.103045 2 1 +2.1710 iter: 17 09:18:07 -6.05 -3.85 -508.103998 2 1 +2.1729 iter: 18 09:19:05 -5.82 -3.92 -508.104327 2 1 +2.1861 iter: 19 09:20:05 -5.80 -4.06 -508.103326 2 1 +2.1736 iter: 20 09:21:04 -5.86 -4.20 -508.103000 2 1 +2.1857 iter: 21 09:22:03 -6.00 -4.19 -508.103469 2 1 +2.2119 Converged after 21 iterations. Dipole moment: (-58.616303, -43.968575, -0.151098) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.184270) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007721) 1 O ( 0.000000, 0.000000, 0.005198) 2 O ( 0.000000, 0.000000, 0.006656) 3 O ( 0.000000, 0.000000, 0.006655) 4 O ( 0.000000, 0.000000, -0.002093) 5 O ( 0.000000, 0.000000, -0.008008) 6 O ( 0.000000, 0.000000, -0.000105) 7 O ( 0.000000, 0.000000, -0.000103) 8 O ( 0.000000, 0.000000, 0.030964) 9 O ( 0.000000, 0.000000, -0.001652) 10 O ( 0.000000, 0.000000, 0.002297) 11 O ( 0.000000, 0.000000, 0.002284) 12 O ( 0.000000, 0.000000, 0.007244) 13 O ( 0.000000, 0.000000, 0.004563) 14 O ( 0.000000, 0.000000, 0.012026) 15 O ( 0.000000, 0.000000, 0.002263) 16 O ( 0.000000, 0.000000, 0.009496) 17 O ( 0.000000, 0.000000, 0.009496) 18 O ( 0.000000, 0.000000, -0.003681) 19 O ( 0.000000, 0.000000, -0.004415) 20 O ( 0.000000, 0.000000, 0.000573) 21 O ( 0.000000, 0.000000, 0.000574) 22 O ( 0.000000, 0.000000, 0.073482) 23 O ( 0.000000, 0.000000, 0.058585) 24 O ( 0.000000, 0.000000, -0.003244) 25 O ( 0.000000, 0.000000, -0.003269) 26 O ( 0.000000, 0.000000, -0.166270) 27 O ( 0.000000, 0.000000, 0.048049) 28 O ( 0.000000, 0.000000, 0.048206) 29 O ( 0.000000, 0.000000, 0.012016) 30 O ( 0.000000, 0.000000, 0.002484) 31 O ( 0.000000, 0.000000, 0.006656) 32 O ( 0.000000, 0.000000, 0.006656) 33 O ( 0.000000, 0.000000, -0.003815) 34 O ( 0.000000, 0.000000, -0.004391) 35 O ( 0.000000, 0.000000, -0.000085) 36 O ( 0.000000, 0.000000, -0.000084) 37 O ( 0.000000, 0.000000, 0.072844) 38 O ( 0.000000, 0.000000, 0.058644) 39 O ( 0.000000, 0.000000, 0.002294) 40 O ( 0.000000, 0.000000, 0.002296) 41 O ( 0.000000, 0.000000, -0.171401) 42 O ( 0.000000, 0.000000, 0.004728) 43 O ( 0.000000, 0.000000, 0.004855) 44 O ( 0.000000, 0.000000, -0.005345) 45 O ( 0.000000, 0.000000, -0.004549) 46 O ( 0.000000, 0.000000, -0.006118) 47 Ru ( 0.000000, 0.000000, 0.070397) 48 Ru ( 0.000000, 0.000000, 0.003576) 49 Ru ( 0.000000, 0.000000, -0.042727) 50 Ru ( 0.000000, 0.000000, -0.019849) 51 Ru ( 0.000000, 0.000000, 0.111832) 52 Ru ( 0.000000, 0.000000, 0.088919) 53 Ru ( 0.000000, 0.000000, 0.022732) 54 Ru ( 0.000000, 0.000000, -0.384320) 55 Ru ( 0.000000, 0.000000, 0.129120) 56 Ru ( 0.000000, 0.000000, -0.056573) 57 Ru ( 0.000000, 0.000000, 0.005032) 58 Ru ( 0.000000, 0.000000, 0.002170) 59 Ru ( 0.000000, 0.000000, 0.032365) 60 Ru ( 0.000000, 0.000000, -0.123270) 61 Ru ( 0.000000, 0.000000, 0.129385) 62 Ru ( 0.000000, 0.000000, -0.005613) 63 Ru ( 0.000000, 0.000000, 0.005576) 64 Ru ( 0.000000, 0.000000, -0.020600) 65 Ru ( 0.000000, 0.000000, 0.033532) 66 Ru ( 0.000000, 0.000000, 0.087863) 67 Ru ( 0.000000, 0.000000, -0.402110) 68 Ni ( 0.000000, 0.000000, 0.772046) 69 Ni ( 0.000000, 0.000000, 0.773494) 70 O ( 0.000000, 0.000000, 0.004589) 71 Ni ( 0.000000, 0.000000, 0.848185) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.944105 Potential: -531.575520 External: +0.000000 XC: -380.466977 Entropy (-ST): -0.456942 Local: +23.223394 -------------------------- Free energy: -508.331940 Extrapolated: -508.103469 Dipole-layer corrected work functions: 5.694959, 6.153379 eV Spin contamination: 1.853002 electrons Fermi level: -5.92417 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99095 0.26393 -5.93980 0.19252 0 335 -5.97722 0.24762 -5.90625 0.13711 0 336 -5.92940 0.17538 -5.88063 0.09837 0 337 -5.91160 0.14583 -5.84131 0.05338 1 334 -6.02034 0.29084 -5.90491 0.13496 1 335 -5.96441 0.23034 -5.89441 0.11848 1 336 -5.95030 0.20925 -5.83737 0.04994 1 337 -5.90829 0.14042 -5.81253 0.03228 No gap Forces in eV/Ang: 0 O 0.00006 -0.00076 -0.31440 1 O 0.00011 0.00172 0.45894 2 O -0.46534 0.00897 -0.68470 3 O 0.46534 0.00891 -0.68466 4 O 0.00043 0.00454 0.00052 5 O 0.00064 -0.00339 0.45795 6 O 0.02051 0.00082 -0.05439 7 O -0.02062 0.00084 -0.05472 8 O 0.00108 0.00552 0.02111 9 O -0.00363 -0.00435 -0.06885 10 O -0.00590 -0.00262 -0.02361 11 O 0.00631 -0.00236 -0.02169 12 O 0.00079 0.00247 0.02323 13 O 0.00047 -0.00408 0.00005 14 O -0.00001 -0.01144 -0.34480 15 O 0.00011 0.00411 0.49007 16 O -0.45214 -0.00014 -0.68796 17 O 0.45222 -0.00012 -0.68796 18 O 0.00101 -0.04705 0.02686 19 O 0.00013 -0.03824 0.65968 20 O 0.00527 -0.00086 -0.04973 21 O -0.00530 -0.00083 -0.05010 22 O -0.00428 0.00996 0.02620 23 O 0.00012 0.00548 -0.01038 24 O 0.01299 -0.00033 0.04430 25 O -0.01322 -0.00073 0.04453 26 O 0.00674 -0.16270 0.01443 27 O 0.00014 0.00192 0.04038 28 O -0.00520 0.00345 0.05705 29 O 0.00002 0.01005 -0.34393 30 O 0.00010 -0.00313 0.49083 31 O -0.46497 -0.00889 -0.68442 32 O 0.46496 -0.00886 -0.68437 33 O 0.00063 0.04524 0.02443 34 O 0.00024 0.02886 0.66054 35 O 0.02119 -0.00218 -0.05503 36 O -0.02126 -0.00216 -0.05535 37 O -0.00475 -0.01069 0.03046 38 O 0.00007 -0.00305 -0.00462 39 O -0.00597 0.00640 -0.02089 40 O 0.00558 0.00681 -0.01905 41 O 0.00572 0.15857 0.01139 42 O -0.00389 0.01547 -0.01522 43 O 0.00894 0.01024 -0.00428 44 O -0.00001 0.00036 1.40679 45 O 0.00007 0.00205 1.38089 46 O 0.00014 -0.00214 1.38219 47 Ru 0.00004 -0.00009 1.71278 48 Ru -0.00010 0.03085 -2.36966 49 Ru -0.00013 -0.00180 0.00590 50 Ru -0.00032 -0.02845 -0.30501 51 Ru 0.00022 0.00081 -0.06005 52 Ru 0.00084 -0.05922 0.07353 53 Ru 0.00346 0.00135 0.03502 54 Ru 0.00357 0.07430 0.01701 55 Ru 0.00007 -0.01946 1.69849 56 Ru -0.00033 0.00047 -2.34055 57 Ru -0.00029 -0.00307 -0.02760 58 Ru -0.00010 0.00103 -0.28593 59 Ru 0.00070 -0.01752 -0.00230 60 Ru 0.00192 0.00214 -0.02094 61 Ru 0.00005 0.01958 1.69779 62 Ru -0.00010 -0.03217 -2.37131 63 Ru -0.00011 -0.00072 -0.02725 64 Ru -0.00038 0.03060 -0.30455 65 Ru -0.00002 0.01430 -0.00491 66 Ru 0.00057 0.05893 0.07338 67 Ru 0.00345 -0.08214 0.02615 68 Ni 0.00396 -0.01286 -0.03646 69 Ni 0.00468 0.01608 -0.02758 70 O 0.00208 -0.00918 -0.00281 71 Ni -0.00028 -0.00002 0.08707 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197484 -0.000938 20.137089 ( 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 -0.001641 -0.001285 23.406059 ( 0.0000, 0.0000, 0.0000) 9 O 3.197553 -0.000931 22.649470 ( 0.0000, 0.0000, 0.0000) 10 O 1.241554 1.544765 21.417928 ( 0.0000, 0.0000, 0.0000) 11 O 5.153459 1.544957 21.417360 ( 0.0000, 0.0000, 0.0000) 12 O -0.001242 -0.000363 25.814259 ( 0.0000, 0.0000, 0.0000) 13 O 4.406799 1.553701 24.716806 ( 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 3.197509 3.117826 20.153119 ( 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 -0.001326 3.065093 23.375271 ( 0.0000, 0.0000, 0.0000) 23 O 3.197285 3.116803 22.604523 ( 0.0000, 0.0000, 0.0000) 24 O 1.241268 4.661572 21.420704 ( 0.0000, 0.0000, 0.0000) 25 O 5.153714 4.661564 21.420546 ( 0.0000, 0.0000, 0.0000) 26 O -0.004196 3.011897 25.918609 ( 0.0000, 0.0000, 0.0000) 27 O 4.398393 4.662279 24.861644 ( 0.0000, 0.0000, 0.0000) 28 O 1.993589 4.662032 24.860801 ( 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 3.197551 6.206777 20.152986 ( 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 -0.001513 6.259281 23.375406 ( 0.0000, 0.0000, 0.0000) 38 O 3.197423 6.206456 22.604139 ( 0.0000, 0.0000, 0.0000) 39 O 1.241454 7.778817 21.417377 ( 0.0000, 0.0000, 0.0000) 40 O 5.153565 7.778696 21.416908 ( 0.0000, 0.0000, 0.0000) 41 O -0.003077 6.314937 25.920125 ( 0.0000, 0.0000, 0.0000) 42 O 4.406500 7.769264 24.719247 ( 0.0000, 0.0000, 0.0000) 43 O 1.984910 7.768141 24.717838 ( 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 -0.000331 -0.001162 21.453231 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197459 1.566479 21.398843 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195466 -0.001510 24.509404 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002142 1.615034 24.779782 ( 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 -0.000262 3.102669 21.458909 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197398 4.661894 21.429887 ( 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 -0.000262 6.221127 21.459011 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197453 7.757620 21.398885 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002160 7.710559 24.780092 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195740 6.144309 24.570921 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195825 3.179301 24.569327 ( 0.0000, 0.0000, 1.1000) 70 O 1.984963 1.555109 24.717520 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001959 4.662960 24.684717 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:24:15 -3.33 +inf -508.117404 3 1 +2.2513 iter: 2 09:25:14 -4.04 -3.23 -508.154067 3 1 +2.4327 iter: 3 09:26:13 -4.47 -2.73 -508.112638 3 1 +2.2582 iter: 4 09:27:12 -5.09 -3.29 -508.109312 2 1 +2.2889 iter: 5 09:28:11 -5.27 -3.51 -508.107408 2 1 +2.3045 iter: 6 09:29:10 -5.64 -3.83 -508.107512 2 1 +2.3191 iter: 7 09:30:09 -5.82 -3.93 -508.107952 2 1 +2.3446 iter: 8 09:31:07 -6.00 -3.98 -508.108584 2 1 +2.3597 iter: 9 09:32:06 -6.17 -3.90 -508.108642 2 1 +2.3935 iter: 10 09:33:05 -5.94 -3.90 -508.107750 2 1 +2.3134 iter: 11 09:34:04 -5.82 -4.06 -508.107376 2 1 +2.2708 iter: 12 09:35:03 -6.05 -4.12 -508.107817 2 1 +2.2797 Converged after 12 iterations. Dipole moment: (-58.591525, -43.989094, -0.152602) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.249809) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009068) 1 O ( 0.000000, 0.000000, 0.005513) 2 O ( 0.000000, 0.000000, 0.008574) 3 O ( 0.000000, 0.000000, 0.008573) 4 O ( 0.000000, 0.000000, -0.002385) 5 O ( 0.000000, 0.000000, -0.009293) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.032622) 9 O ( 0.000000, 0.000000, -0.001770) 10 O ( 0.000000, 0.000000, 0.002186) 11 O ( 0.000000, 0.000000, 0.002185) 12 O ( 0.000000, 0.000000, 0.003847) 13 O ( 0.000000, 0.000000, 0.005697) 14 O ( 0.000000, 0.000000, 0.013929) 15 O ( 0.000000, 0.000000, 0.002527) 16 O ( 0.000000, 0.000000, 0.011719) 17 O ( 0.000000, 0.000000, 0.011719) 18 O ( 0.000000, 0.000000, -0.004081) 19 O ( 0.000000, 0.000000, -0.005444) 20 O ( 0.000000, 0.000000, 0.000701) 21 O ( 0.000000, 0.000000, 0.000700) 22 O ( 0.000000, 0.000000, 0.077337) 23 O ( 0.000000, 0.000000, 0.057885) 24 O ( 0.000000, 0.000000, -0.002777) 25 O ( 0.000000, 0.000000, -0.002792) 26 O ( 0.000000, 0.000000, -0.173502) 27 O ( 0.000000, 0.000000, 0.048135) 28 O ( 0.000000, 0.000000, 0.048332) 29 O ( 0.000000, 0.000000, 0.013916) 30 O ( 0.000000, 0.000000, 0.002842) 31 O ( 0.000000, 0.000000, 0.008616) 32 O ( 0.000000, 0.000000, 0.008617) 33 O ( 0.000000, 0.000000, -0.004250) 34 O ( 0.000000, 0.000000, -0.005422) 35 O ( 0.000000, 0.000000, 0.000034) 36 O ( 0.000000, 0.000000, 0.000032) 37 O ( 0.000000, 0.000000, 0.076701) 38 O ( 0.000000, 0.000000, 0.057886) 39 O ( 0.000000, 0.000000, 0.002179) 40 O ( 0.000000, 0.000000, 0.002194) 41 O ( 0.000000, 0.000000, -0.178457) 42 O ( 0.000000, 0.000000, 0.005844) 43 O ( 0.000000, 0.000000, 0.005948) 44 O ( 0.000000, 0.000000, -0.005779) 45 O ( 0.000000, 0.000000, -0.005332) 46 O ( 0.000000, 0.000000, -0.008156) 47 Ru ( 0.000000, 0.000000, 0.091316) 48 Ru ( 0.000000, 0.000000, 0.004778) 49 Ru ( 0.000000, 0.000000, -0.038891) 50 Ru ( 0.000000, 0.000000, -0.022699) 51 Ru ( 0.000000, 0.000000, 0.106907) 52 Ru ( 0.000000, 0.000000, 0.085820) 53 Ru ( 0.000000, 0.000000, 0.034251) 54 Ru ( 0.000000, 0.000000, -0.405801) 55 Ru ( 0.000000, 0.000000, 0.157878) 56 Ru ( 0.000000, 0.000000, -0.066993) 57 Ru ( 0.000000, 0.000000, 0.007060) 58 Ru ( 0.000000, 0.000000, -0.002681) 59 Ru ( 0.000000, 0.000000, 0.048335) 60 Ru ( 0.000000, 0.000000, -0.130061) 61 Ru ( 0.000000, 0.000000, 0.161139) 62 Ru ( 0.000000, 0.000000, -0.014775) 63 Ru ( 0.000000, 0.000000, 0.008019) 64 Ru ( 0.000000, 0.000000, -0.023652) 65 Ru ( 0.000000, 0.000000, 0.049744) 66 Ru ( 0.000000, 0.000000, 0.084387) 67 Ru ( 0.000000, 0.000000, -0.424253) 68 Ni ( 0.000000, 0.000000, 0.765257) 69 Ni ( 0.000000, 0.000000, 0.767135) 70 O ( 0.000000, 0.000000, 0.005701) 71 Ni ( 0.000000, 0.000000, 0.877591) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.328848 Potential: -531.884267 External: +0.000000 XC: -380.552117 Entropy (-ST): -0.454450 Local: +23.226944 -------------------------- Free energy: -508.335042 Extrapolated: -508.107817 Dipole-layer corrected work functions: 5.695321, 6.158302 eV Spin contamination: 1.954577 electrons Fermi level: -5.92681 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99614 0.26668 -5.94361 0.19441 0 335 -5.98571 0.25486 -5.90626 0.13289 0 336 -5.93282 0.17667 -5.88416 0.09959 0 337 -5.91314 0.14402 -5.84583 0.05509 1 334 -6.02340 0.29115 -5.90696 0.13401 1 335 -5.97215 0.23745 -5.89165 0.11037 1 336 -5.95445 0.21159 -5.84002 0.04994 1 337 -5.90943 0.13798 -5.81224 0.03061 No gap Forces in eV/Ang: 0 O 0.00007 -0.00058 -0.31466 1 O 0.00013 0.00257 0.45674 2 O -0.46339 0.00922 -0.68497 3 O 0.46338 0.00915 -0.68494 4 O 0.00051 0.00468 0.00687 5 O 0.00060 -0.00344 0.46289 6 O 0.02237 0.00150 -0.05442 7 O -0.02247 0.00155 -0.05471 8 O 0.00169 0.00897 0.01779 9 O -0.00385 -0.00469 -0.07189 10 O -0.00860 -0.00359 -0.02046 11 O 0.00892 -0.00447 -0.01818 12 O 0.00152 0.00311 0.03646 13 O -0.00388 -0.00435 0.00069 14 O -0.00002 -0.01408 -0.34635 15 O 0.00012 0.00268 0.49034 16 O -0.45001 -0.00021 -0.68874 17 O 0.45008 -0.00019 -0.68875 18 O 0.00108 -0.04737 0.03064 19 O 0.00017 -0.02782 0.65526 20 O 0.00647 -0.00091 -0.04733 21 O -0.00651 -0.00090 -0.04760 22 O -0.00396 -0.02695 0.00526 23 O -0.00003 -0.00125 0.00047 24 O 0.01027 -0.00054 0.05637 25 O -0.01071 -0.00099 0.05544 26 O 0.01761 -0.18911 0.06144 27 O -0.00149 0.00191 0.04757 28 O -0.01340 0.00428 0.06229 29 O 0.00002 0.01253 -0.34572 30 O 0.00010 -0.00353 0.49167 31 O -0.46425 -0.00906 -0.68526 32 O 0.46422 -0.00903 -0.68523 33 O 0.00064 0.04386 0.02868 34 O 0.00018 0.01838 0.65660 35 O 0.02260 -0.00270 -0.05473 36 O -0.02265 -0.00271 -0.05502 37 O -0.00456 0.02168 0.01061 38 O -0.00022 0.00389 0.00726 39 O -0.00876 0.00986 -0.01721 40 O 0.00818 0.01115 -0.01525 41 O 0.01221 0.18118 0.05724 42 O -0.00808 0.01983 -0.01680 43 O 0.01267 0.01324 -0.00583 44 O -0.00001 0.00268 1.40666 45 O 0.00008 0.00224 1.38094 46 O 0.00014 -0.00403 1.38150 47 Ru 0.00003 0.00094 1.70454 48 Ru -0.00008 0.03088 -2.36815 49 Ru -0.00019 -0.00282 -0.00123 50 Ru -0.00034 -0.02557 -0.30629 51 Ru 0.00045 0.00139 -0.03428 52 Ru -0.00003 -0.03245 0.06007 53 Ru 0.00476 0.00305 0.04868 54 Ru 0.00195 0.05332 0.01172 55 Ru 0.00006 -0.02007 1.68742 56 Ru -0.00031 -0.00078 -2.33833 57 Ru -0.00027 0.00404 -0.02144 58 Ru -0.00010 0.00077 -0.28042 59 Ru -0.00016 -0.02530 -0.00524 60 Ru 0.00149 0.00272 -0.03340 61 Ru 0.00004 0.01915 1.68707 62 Ru -0.00009 -0.03099 -2.36461 63 Ru -0.00010 -0.00656 -0.02111 64 Ru -0.00038 0.02799 -0.30564 65 Ru -0.00023 0.02410 -0.00689 66 Ru 0.00019 0.02836 0.05902 67 Ru 0.00234 -0.05778 0.01862 68 Ni 0.00267 -0.00754 -0.03475 69 Ni 0.00318 0.01221 -0.02571 70 O 0.00644 -0.00938 -0.00210 71 Ni -0.00020 -0.00078 0.08116 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197512 -0.000529 20.131174 ( 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 -0.001995 -0.000481 23.411714 ( 0.0000, 0.0000, 0.0000) 9 O 3.197109 -0.001052 22.645564 ( 0.0000, 0.0000, 0.0000) 10 O 1.242063 1.543420 21.413138 ( 0.0000, 0.0000, 0.0000) 11 O 5.153165 1.543660 21.412934 ( 0.0000, 0.0000, 0.0000) 12 O -0.000964 -0.000165 25.826096 ( 0.0000, 0.0000, 0.0000) 13 O 4.406312 1.550510 24.709616 ( 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 3.197590 3.120828 20.152710 ( 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 -0.001812 3.055123 23.376821 ( 0.0000, 0.0000, 0.0000) 23 O 3.197135 3.113466 22.603432 ( 0.0000, 0.0000, 0.0000) 24 O 1.240443 4.661627 21.428065 ( 0.0000, 0.0000, 0.0000) 25 O 5.154562 4.661518 21.428044 ( 0.0000, 0.0000, 0.0000) 26 O -0.003574 2.985662 25.932518 ( 0.0000, 0.0000, 0.0000) 27 O 4.399046 4.662491 24.874087 ( 0.0000, 0.0000, 0.0000) 28 O 1.991725 4.662193 24.874471 ( 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 3.197615 6.204089 20.152374 ( 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 -0.002137 6.268529 23.377205 ( 0.0000, 0.0000, 0.0000) 38 O 3.197326 6.210281 22.602553 ( 0.0000, 0.0000, 0.0000) 39 O 1.241564 7.780326 21.412976 ( 0.0000, 0.0000, 0.0000) 40 O 5.153433 7.780320 21.412857 ( 0.0000, 0.0000, 0.0000) 41 O -0.002923 6.340674 25.934244 ( 0.0000, 0.0000, 0.0000) 42 O 4.406149 7.773931 24.709983 ( 0.0000, 0.0000, 0.0000) 43 O 1.986327 7.771088 24.710177 ( 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 -0.000350 -0.001073 21.450185 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197500 1.565156 21.398114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195947 -0.001407 24.503411 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001727 1.610477 24.780604 ( 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 -0.000172 3.101025 21.461008 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197431 4.662101 21.430660 ( 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 -0.000269 6.222696 21.461028 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197413 7.759243 21.397824 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001688 7.714775 24.780946 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.196051 6.143448 24.568934 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.196104 3.179672 24.568958 ( 0.0000, 0.0000, 1.1000) 70 O 1.986401 1.552668 24.710660 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001850 4.662973 24.699863 ( 0.0000, 0.0000, 1.1000) 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 09:37:15 -2.21 +inf -508.912970 3 1 +2.4959 iter: 2 09:38:14 -2.26 -2.13 -519.937423 4 1 +2.2005 iter: 3 09:39:13 -2.52 -1.60 -508.229963 4 1 +2.3042 iter: 4 09:40:12 -3.19 -2.55 -508.139540 3 1 +2.4117 iter: 5 09:41:12 -3.53 -2.92 -508.119683 2 1 +2.5143 iter: 6 09:42:11 -4.37 -3.19 -508.126301 2 1 +2.4506 iter: 7 09:43:10 -4.36 -3.03 -508.115451 2 1 +2.5208 iter: 8 09:44:10 -4.79 -3.26 -508.114758 2 1 +2.5150 iter: 9 09:45:08 -4.84 -3.34 -508.115126 2 1 +2.5279 iter: 10 09:46:08 -5.04 -3.41 -508.116960 2 1 +2.4827 iter: 11 09:47:07 -5.41 -3.30 -508.115930 2 1 +2.5103 iter: 12 09:48:06 -5.49 -3.53 -508.116224 2 1 +2.4969 iter: 13 09:49:04 -5.13 -3.54 -508.118468 2 1 +2.4576 iter: 14 09:50:03 -4.75 -3.56 -508.113827 2 1 +2.5796 iter: 15 09:51:02 -5.03 -3.69 -508.114437 2 1 +2.6356 iter: 16 09:52:01 -5.53 -3.49 -508.115028 2 1 +2.5933 iter: 17 09:53:00 -5.69 -3.63 -508.114658 2 1 +2.6253 iter: 18 09:54:00 -5.94 -3.96 -508.114601 2 1 +2.6016 iter: 19 09:54:59 -5.80 -4.03 -508.115738 2 1 +2.6195 iter: 20 09:55:58 -5.17 -3.99 -508.112898 2 1 +2.5678 iter: 21 09:56:57 -5.40 -4.07 -508.112923 2 1 +2.5586 iter: 22 09:57:56 -5.42 -4.09 -508.113324 2 1 +2.5489 iter: 23 09:58:55 -6.08 -4.07 -508.113504 2 1 +2.5469 Converged after 23 iterations. Dipole moment: (-58.592753, -44.103993, -0.157445) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.550528) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009657) 1 O ( 0.000000, 0.000000, 0.005848) 2 O ( 0.000000, 0.000000, 0.010831) 3 O ( 0.000000, 0.000000, 0.010832) 4 O ( 0.000000, 0.000000, -0.002207) 5 O ( 0.000000, 0.000000, -0.010445) 6 O ( 0.000000, 0.000000, 0.000269) 7 O ( 0.000000, 0.000000, 0.000260) 8 O ( 0.000000, 0.000000, 0.032973) 9 O ( 0.000000, 0.000000, -0.000502) 10 O ( 0.000000, 0.000000, 0.002029) 11 O ( 0.000000, 0.000000, 0.002068) 12 O ( 0.000000, 0.000000, -0.005897) 13 O ( 0.000000, 0.000000, 0.009439) 14 O ( 0.000000, 0.000000, 0.015412) 15 O ( 0.000000, 0.000000, 0.002943) 16 O ( 0.000000, 0.000000, 0.014453) 17 O ( 0.000000, 0.000000, 0.014451) 18 O ( 0.000000, 0.000000, -0.004262) 19 O ( 0.000000, 0.000000, -0.006794) 20 O ( 0.000000, 0.000000, 0.000889) 21 O ( 0.000000, 0.000000, 0.000887) 22 O ( 0.000000, 0.000000, 0.086858) 23 O ( 0.000000, 0.000000, 0.056428) 24 O ( 0.000000, 0.000000, -0.000378) 25 O ( 0.000000, 0.000000, -0.000342) 26 O ( 0.000000, 0.000000, -0.167939) 27 O ( 0.000000, 0.000000, 0.048508) 28 O ( 0.000000, 0.000000, 0.048859) 29 O ( 0.000000, 0.000000, 0.015541) 30 O ( 0.000000, 0.000000, 0.002949) 31 O ( 0.000000, 0.000000, 0.010919) 32 O ( 0.000000, 0.000000, 0.010922) 33 O ( 0.000000, 0.000000, -0.004249) 34 O ( 0.000000, 0.000000, -0.006724) 35 O ( 0.000000, 0.000000, 0.000256) 36 O ( 0.000000, 0.000000, 0.000244) 37 O ( 0.000000, 0.000000, 0.086362) 38 O ( 0.000000, 0.000000, 0.056021) 39 O ( 0.000000, 0.000000, 0.002026) 40 O ( 0.000000, 0.000000, 0.002084) 41 O ( 0.000000, 0.000000, -0.171911) 42 O ( 0.000000, 0.000000, 0.009530) 43 O ( 0.000000, 0.000000, 0.009471) 44 O ( 0.000000, 0.000000, -0.009363) 45 O ( 0.000000, 0.000000, -0.007816) 46 O ( 0.000000, 0.000000, -0.006916) 47 Ru ( 0.000000, 0.000000, 0.113499) 48 Ru ( 0.000000, 0.000000, -0.023141) 49 Ru ( 0.000000, 0.000000, -0.032396) 50 Ru ( 0.000000, 0.000000, -0.028046) 51 Ru ( 0.000000, 0.000000, 0.095645) 52 Ru ( 0.000000, 0.000000, 0.073937) 53 Ru ( 0.000000, 0.000000, 0.096780) 54 Ru ( 0.000000, 0.000000, -0.427605) 55 Ru ( 0.000000, 0.000000, 0.196524) 56 Ru ( 0.000000, 0.000000, -0.062527) 57 Ru ( 0.000000, 0.000000, 0.012126) 58 Ru ( 0.000000, 0.000000, -0.015311) 59 Ru ( 0.000000, 0.000000, 0.098853) 60 Ru ( 0.000000, 0.000000, -0.134366) 61 Ru ( 0.000000, 0.000000, 0.197780) 62 Ru ( 0.000000, 0.000000, -0.015201) 63 Ru ( 0.000000, 0.000000, 0.011717) 64 Ru ( 0.000000, 0.000000, -0.028917) 65 Ru ( 0.000000, 0.000000, 0.100541) 66 Ru ( 0.000000, 0.000000, 0.072782) 67 Ru ( 0.000000, 0.000000, -0.443696) 68 Ni ( 0.000000, 0.000000, 0.761496) 69 Ni ( 0.000000, 0.000000, 0.763576) 70 O ( 0.000000, 0.000000, 0.009279) 71 Ni ( 0.000000, 0.000000, 0.965399) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.305276 Potential: -532.737554 External: +0.000000 XC: -380.684091 Entropy (-ST): -0.448218 Local: +23.226973 -------------------------- Free energy: -508.337613 Extrapolated: -508.113504 Dipole-layer corrected work functions: 5.696033, 6.173708 eV Spin contamination: 2.001430 electrons Fermi level: -5.93487 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01479 0.27727 -5.94588 0.18494 0 335 -6.00811 0.27075 -5.90933 0.12501 0 336 -5.94900 0.19006 -5.88889 0.09501 0 337 -5.91844 0.13953 -5.85349 0.05472 1 334 -6.03241 0.29185 -5.91269 0.13030 1 335 -5.98967 0.24984 -5.89059 0.09734 1 336 -5.97612 0.23177 -5.84087 0.04413 1 337 -5.91813 0.13902 -5.81469 0.02763 No gap Forces in eV/Ang: 0 O 0.00007 -0.00072 -0.31337 1 O 0.00015 0.00077 0.45025 2 O -0.46422 0.00975 -0.68331 3 O 0.46417 0.00966 -0.68332 4 O 0.00153 -0.00029 0.14085 5 O 0.00033 -0.00375 0.41681 6 O 0.02231 0.00530 -0.05948 7 O -0.02237 0.00544 -0.05978 8 O 0.01337 0.00043 -0.10859 9 O -0.00171 0.00274 -0.09217 10 O -0.01887 0.01022 0.03144 11 O 0.01333 0.00641 0.02855 12 O 0.00360 -0.00369 -0.16021 13 O 0.03334 0.03334 0.05624 14 O 0.00001 -0.01551 -0.34510 15 O 0.00006 0.00401 0.49072 16 O -0.44754 -0.00017 -0.68539 17 O 0.44752 -0.00015 -0.68545 18 O 0.00039 -0.08548 0.05120 19 O 0.00049 0.00246 0.66990 20 O 0.00946 -0.00077 -0.05603 21 O -0.00956 -0.00077 -0.05605 22 O -0.00219 0.06381 0.05400 23 O 0.00062 0.04884 0.01863 24 O -0.00761 -0.00158 0.03849 25 O 0.00695 -0.00180 0.03368 26 O -0.00269 -0.00626 0.04565 27 O 0.01833 -0.00343 0.00483 28 O -0.01312 0.00032 -0.00829 29 O 0.00004 0.01364 -0.34456 30 O 0.00006 -0.00040 0.49187 31 O -0.46519 -0.00972 -0.68356 32 O 0.46509 -0.00968 -0.68359 33 O 0.00032 0.07762 0.05078 34 O 0.00010 -0.01132 0.67092 35 O 0.02337 -0.00587 -0.05896 36 O -0.02338 -0.00593 -0.05923 37 O -0.00127 -0.06792 0.05373 38 O -0.00020 -0.04103 0.02399 39 O -0.01437 -0.00283 0.03205 40 O 0.01030 -0.00111 0.02876 41 O -0.00375 0.00698 0.03059 42 O 0.03114 -0.04378 0.05627 43 O -0.02867 -0.02106 0.05133 44 O 0.00002 -0.00009 1.40166 45 O 0.00007 0.00255 1.37929 46 O 0.00016 -0.00380 1.38420 47 Ru 0.00004 0.00298 1.70484 48 Ru -0.00004 0.02930 -2.37533 49 Ru -0.00025 0.00065 -0.07067 50 Ru -0.00035 -0.02609 -0.31111 51 Ru 0.00128 0.00411 0.03390 52 Ru 0.00073 0.00690 -0.03555 53 Ru -0.00443 0.01302 0.03743 54 Ru 0.00173 -0.01723 -0.00359 55 Ru 0.00009 -0.02513 1.68266 56 Ru -0.00024 0.00127 -2.34318 57 Ru -0.00013 0.01011 -0.02791 58 Ru -0.00024 0.00114 -0.26335 59 Ru -0.00098 -0.02724 -0.03382 60 Ru 0.00095 -0.00312 -0.00236 61 Ru 0.00007 0.02234 1.68102 62 Ru -0.00003 -0.03117 -2.37545 63 Ru -0.00006 -0.01385 -0.02993 64 Ru -0.00041 0.02831 -0.30989 65 Ru -0.00152 0.02912 -0.03114 66 Ru 0.00064 -0.00144 -0.03500 67 Ru 0.00228 0.01458 0.00156 68 Ni -0.00400 -0.02083 -0.01315 69 Ni -0.00362 0.03645 -0.01115 70 O -0.03224 0.01342 0.04754 71 Ni -0.00386 -0.00203 0.09466 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197525 -0.000557 20.133880 ( 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 -0.001787 -0.000580 23.409707 ( 0.0000, 0.0000, 0.0000) 9 O 3.197140 -0.001042 22.644362 ( 0.0000, 0.0000, 0.0000) 10 O 1.241679 1.543708 21.414225 ( 0.0000, 0.0000, 0.0000) 11 O 5.153451 1.543894 21.413947 ( 0.0000, 0.0000, 0.0000) 12 O -0.001022 -0.000235 25.822638 ( 0.0000, 0.0000, 0.0000) 13 O 4.406702 1.551447 24.711474 ( 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 3.197587 3.118833 20.153626 ( 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 -0.001794 3.057358 23.377269 ( 0.0000, 0.0000, 0.0000) 23 O 3.197166 3.114464 22.603881 ( 0.0000, 0.0000, 0.0000) 24 O 1.240626 4.661590 21.427478 ( 0.0000, 0.0000, 0.0000) 25 O 5.154361 4.661493 21.427377 ( 0.0000, 0.0000, 0.0000) 26 O -0.003689 2.989199 25.931001 ( 0.0000, 0.0000, 0.0000) 27 O 4.398904 4.662423 24.872528 ( 0.0000, 0.0000, 0.0000) 28 O 1.992048 4.662190 24.872664 ( 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 3.197611 6.205907 20.153298 ( 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 -0.002088 6.266358 23.377628 ( 0.0000, 0.0000, 0.0000) 38 O 3.197341 6.209336 22.603175 ( 0.0000, 0.0000, 0.0000) 39 O 1.241296 7.780128 21.414021 ( 0.0000, 0.0000, 0.0000) 40 O 5.153653 7.780126 21.413822 ( 0.0000, 0.0000, 0.0000) 41 O -0.002976 6.337177 25.932509 ( 0.0000, 0.0000, 0.0000) 42 O 4.406459 7.772739 24.712064 ( 0.0000, 0.0000, 0.0000) 43 O 1.985913 7.770397 24.712057 ( 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 -0.000337 -0.001038 21.450549 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197504 1.565470 21.398202 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195875 -0.001270 24.503762 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001748 1.611126 24.780690 ( 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 -0.000196 3.100886 21.460274 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197443 4.662047 21.430328 ( 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 -0.000286 6.222867 21.460323 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197428 7.758943 21.397949 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001716 7.714128 24.781117 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195982 6.143218 24.568728 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.196042 3.180165 24.568584 ( 0.0000, 0.0000, 1.1000) 70 O 1.985881 1.553183 24.712323 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001908 4.662947 24.699218 ( 0.0000, 0.0000, 1.1000) 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 10:01:07 -3.57 +inf -508.482892 3 1 +2.0034 iter: 2 10:02:06 -2.76 -2.32 -513.969262 3 1 +2.6166 iter: 3 10:03:04 -2.90 -1.70 -508.123068 3 1 +2.2586 iter: 4 10:04:04 -3.80 -3.17 -508.119096 2 1 +2.2474 iter: 5 10:05:03 -4.22 -3.35 -508.116895 2 1 +2.1772 iter: 6 10:06:01 -5.00 -3.66 -508.116408 2 1 +2.2442 iter: 7 10:07:00 -4.93 -3.35 -508.118452 2 1 +2.0669 iter: 8 10:08:00 -5.33 -3.83 -508.116198 2 1 +2.1934 iter: 9 10:08:59 -5.07 -3.90 -508.114456 2 1 +2.4618 iter: 10 10:09:58 -5.26 -3.99 -508.114993 2 1 +2.5463 iter: 11 10:10:56 -5.19 -3.96 -508.116297 2 1 +2.6671 iter: 12 10:11:55 -5.41 -3.94 -508.116509 2 1 +2.7011 iter: 13 10:12:54 -5.85 -4.05 -508.116661 2 1 +2.7104 iter: 14 10:13:53 -6.02 -3.99 -508.116193 2 1 +2.6928 iter: 15 10:14:52 -6.34 -4.05 -508.116276 2 1 +2.7060 Converged after 15 iterations. Dipole moment: (-58.592985, -44.099460, -0.157827) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.678958) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010702) 1 O ( 0.000000, 0.000000, 0.007059) 2 O ( 0.000000, 0.000000, 0.012704) 3 O ( 0.000000, 0.000000, 0.012705) 4 O ( 0.000000, 0.000000, -0.001810) 5 O ( 0.000000, 0.000000, -0.011271) 6 O ( 0.000000, 0.000000, 0.000317) 7 O ( 0.000000, 0.000000, 0.000308) 8 O ( 0.000000, 0.000000, 0.034282) 9 O ( 0.000000, 0.000000, 0.000736) 10 O ( 0.000000, 0.000000, 0.002006) 11 O ( 0.000000, 0.000000, 0.002044) 12 O ( 0.000000, 0.000000, -0.008140) 13 O ( 0.000000, 0.000000, 0.011073) 14 O ( 0.000000, 0.000000, 0.016669) 15 O ( 0.000000, 0.000000, 0.004328) 16 O ( 0.000000, 0.000000, 0.016468) 17 O ( 0.000000, 0.000000, 0.016466) 18 O ( 0.000000, 0.000000, -0.003882) 19 O ( 0.000000, 0.000000, -0.007300) 20 O ( 0.000000, 0.000000, 0.000976) 21 O ( 0.000000, 0.000000, 0.000972) 22 O ( 0.000000, 0.000000, 0.087296) 23 O ( 0.000000, 0.000000, 0.056941) 24 O ( 0.000000, 0.000000, -0.000370) 25 O ( 0.000000, 0.000000, -0.000336) 26 O ( 0.000000, 0.000000, -0.174956) 27 O ( 0.000000, 0.000000, 0.048788) 28 O ( 0.000000, 0.000000, 0.049060) 29 O ( 0.000000, 0.000000, 0.016785) 30 O ( 0.000000, 0.000000, 0.004213) 31 O ( 0.000000, 0.000000, 0.012764) 32 O ( 0.000000, 0.000000, 0.012767) 33 O ( 0.000000, 0.000000, -0.003862) 34 O ( 0.000000, 0.000000, -0.007237) 35 O ( 0.000000, 0.000000, 0.000310) 36 O ( 0.000000, 0.000000, 0.000298) 37 O ( 0.000000, 0.000000, 0.086854) 38 O ( 0.000000, 0.000000, 0.056687) 39 O ( 0.000000, 0.000000, 0.002003) 40 O ( 0.000000, 0.000000, 0.002059) 41 O ( 0.000000, 0.000000, -0.178525) 42 O ( 0.000000, 0.000000, 0.011146) 43 O ( 0.000000, 0.000000, 0.011108) 44 O ( 0.000000, 0.000000, -0.006903) 45 O ( 0.000000, 0.000000, -0.006040) 46 O ( 0.000000, 0.000000, -0.005009) 47 Ru ( 0.000000, 0.000000, 0.133592) 48 Ru ( 0.000000, 0.000000, -0.012139) 49 Ru ( 0.000000, 0.000000, -0.030711) 50 Ru ( 0.000000, 0.000000, -0.030747) 51 Ru ( 0.000000, 0.000000, 0.094621) 52 Ru ( 0.000000, 0.000000, 0.072467) 53 Ru ( 0.000000, 0.000000, 0.146442) 54 Ru ( 0.000000, 0.000000, -0.453797) 55 Ru ( 0.000000, 0.000000, 0.222954) 56 Ru ( 0.000000, 0.000000, -0.058719) 57 Ru ( 0.000000, 0.000000, 0.014084) 58 Ru ( 0.000000, 0.000000, -0.018270) 59 Ru ( 0.000000, 0.000000, 0.104768) 60 Ru ( 0.000000, 0.000000, -0.130821) 61 Ru ( 0.000000, 0.000000, 0.225083) 62 Ru ( 0.000000, 0.000000, -0.005584) 63 Ru ( 0.000000, 0.000000, 0.013947) 64 Ru ( 0.000000, 0.000000, -0.031519) 65 Ru ( 0.000000, 0.000000, 0.106259) 66 Ru ( 0.000000, 0.000000, 0.071490) 67 Ru ( 0.000000, 0.000000, -0.468512) 68 Ni ( 0.000000, 0.000000, 0.759385) 69 Ni ( 0.000000, 0.000000, 0.761153) 70 O ( 0.000000, 0.000000, 0.010941) 71 Ni ( 0.000000, 0.000000, 0.959362) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.942625 Potential: -533.303907 External: +0.000000 XC: -380.760629 Entropy (-ST): -0.447731 Local: +23.229500 -------------------------- Free energy: -508.340141 Extrapolated: -508.116276 Dipole-layer corrected work functions: 5.696311, 6.175143 eV Spin contamination: 2.048493 electrons Fermi level: -5.93573 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01804 0.27947 -5.95115 0.19218 0 335 -6.01218 0.27395 -5.90753 0.12088 0 336 -5.95738 0.20221 -5.89076 0.09640 0 337 -5.91917 0.13933 -5.85549 0.05577 1 334 -6.03893 0.29579 -5.90830 0.12207 1 335 -5.99328 0.25323 -5.88545 0.08928 1 336 -5.97548 0.22964 -5.84278 0.04494 1 337 -5.92231 0.14443 -5.81150 0.02565 No gap Forces in eV/Ang: 0 O 0.00005 -0.00070 -0.31450 1 O 0.00012 -0.00001 0.46087 2 O -0.46467 0.00942 -0.68113 3 O 0.46463 0.00934 -0.68113 4 O 0.00076 0.00011 0.17778 5 O 0.00060 -0.00340 0.42355 6 O 0.02397 0.00321 -0.05052 7 O -0.02406 0.00329 -0.05068 8 O 0.00971 -0.00174 -0.19266 9 O 0.00029 -0.00055 -0.08999 10 O -0.02593 0.02123 0.04573 11 O 0.01841 0.01739 0.04392 12 O 0.00012 -0.00506 -0.14357 13 O 0.02967 0.05634 0.07645 14 O 0.00002 -0.01343 -0.33840 15 O 0.00008 0.00326 0.49504 16 O -0.44530 0.00028 -0.68236 17 O 0.44530 0.00030 -0.68241 18 O 0.00015 -0.12916 0.06771 19 O 0.00052 -0.00733 0.67796 20 O 0.00689 -0.00090 -0.04599 21 O -0.00700 -0.00088 -0.04602 22 O -0.00211 0.08775 0.04712 23 O 0.00163 0.05799 0.03676 24 O 0.00562 -0.00271 0.00573 25 O -0.00768 -0.00257 0.00123 26 O -0.00606 0.04264 0.03255 27 O 0.00952 -0.00722 -0.01942 28 O -0.00115 -0.00179 -0.03046 29 O 0.00006 0.01230 -0.33851 30 O 0.00008 -0.00477 0.49423 31 O -0.46438 -0.00961 -0.68109 32 O 0.46429 -0.00958 -0.68110 33 O -0.00005 0.11875 0.07124 34 O 0.00038 -0.00170 0.67868 35 O 0.02348 -0.00388 -0.05073 36 O -0.02354 -0.00392 -0.05083 37 O -0.00127 -0.08918 0.04371 38 O 0.00101 -0.05107 0.04321 39 O -0.01852 -0.01354 0.04580 40 O 0.01379 -0.01271 0.04398 41 O -0.00541 -0.04277 0.01538 42 O 0.02551 -0.07590 0.07755 43 O -0.02407 -0.04359 0.07101 44 O 0.00001 0.00157 1.40158 45 O 0.00009 0.00225 1.37268 46 O 0.00014 -0.00280 1.37208 47 Ru 0.00004 -0.00096 1.69847 48 Ru -0.00005 0.03043 -2.37615 49 Ru -0.00031 -0.00096 -0.04280 50 Ru -0.00024 -0.02713 -0.30296 51 Ru -0.00029 0.00231 0.01509 52 Ru 0.00065 -0.01819 -0.00405 53 Ru 0.00171 0.00469 0.04095 54 Ru 0.00087 -0.05127 0.01322 55 Ru 0.00007 -0.02394 1.67519 56 Ru -0.00023 -0.00016 -2.34782 57 Ru -0.00015 0.00500 -0.02555 58 Ru -0.00015 0.00073 -0.26622 59 Ru -0.00122 -0.02923 -0.00259 60 Ru 0.00125 -0.00026 0.00160 61 Ru 0.00006 0.02470 1.67593 62 Ru -0.00004 -0.02979 -2.37500 63 Ru -0.00014 -0.00797 -0.02734 64 Ru -0.00024 0.02962 -0.30282 65 Ru -0.00149 0.02990 -0.00092 66 Ru 0.00073 0.02025 -0.00104 67 Ru 0.00117 0.04660 0.01483 68 Ni -0.00266 -0.00882 0.00717 69 Ni -0.00202 0.02233 0.01103 70 O -0.03079 0.02835 0.06701 71 Ni -0.00248 -0.00195 0.08608 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197581 -0.000474 20.145132 ( 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 -0.001057 -0.000643 23.399645 ( 0.0000, 0.0000, 0.0000) 9 O 3.197105 -0.001120 22.635156 ( 0.0000, 0.0000, 0.0000) 10 O 1.239841 1.544879 21.417228 ( 0.0000, 0.0000, 0.0000) 11 O 5.154838 1.544811 21.416830 ( 0.0000, 0.0000, 0.0000) 12 O -0.001175 -0.000538 25.813301 ( 0.0000, 0.0000, 0.0000) 13 O 4.408321 1.554779 24.716857 ( 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 3.197607 3.109780 20.158388 ( 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 -0.001964 3.063105 23.380429 ( 0.0000, 0.0000, 0.0000) 23 O 3.197260 3.117988 22.606284 ( 0.0000, 0.0000, 0.0000) 24 O 1.241301 4.661414 21.428088 ( 0.0000, 0.0000, 0.0000) 25 O 5.153555 4.661323 21.427680 ( 0.0000, 0.0000, 0.0000) 26 O -0.004064 2.992190 25.932006 ( 0.0000, 0.0000, 0.0000) 27 O 4.398676 4.662046 24.871837 ( 0.0000, 0.0000, 0.0000) 28 O 1.992647 4.662169 24.871413 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197614 6.214226 20.158156 ( 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 -0.002200 6.260541 23.380671 ( 0.0000, 0.0000, 0.0000) 38 O 3.197397 6.206328 22.606137 ( 0.0000, 0.0000, 0.0000) 39 O 1.239908 7.779531 21.417057 ( 0.0000, 0.0000, 0.0000) 40 O 5.154748 7.779594 21.416715 ( 0.0000, 0.0000, 0.0000) 41 O -0.003296 6.334158 25.932437 ( 0.0000, 0.0000, 0.0000) 42 O 4.407762 7.768531 24.717329 ( 0.0000, 0.0000, 0.0000) 43 O 1.984719 7.768056 24.717150 ( 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 -0.000331 -0.000855 21.450668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197548 1.565655 21.397968 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195986 -0.000810 24.501588 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001638 1.609783 24.782581 ( 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 -0.000270 3.098857 21.459197 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197529 4.661993 21.429772 ( 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 -0.000382 6.224980 21.459331 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197483 7.758944 21.397820 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001615 7.715186 24.783241 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195833 6.142037 24.567911 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195930 3.182285 24.568010 ( 0.0000, 0.0000, 1.1000) 70 O 1.984160 1.554613 24.717018 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002087 4.662837 24.705213 ( 0.0000, 0.0000, 1.1000) 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 10:17:05 -2.68 +inf -509.043675 3 1 +2.1584 iter: 2 10:18:04 -2.32 -2.12 -522.025463 3 1 +2.7271 iter: 3 10:19:03 -2.56 -1.54 -508.125113 3 1 +2.4638 iter: 4 10:20:02 -3.42 -2.98 -508.121081 2 1 +2.4957 iter: 5 10:21:01 -3.78 -3.12 -508.116447 2 1 +2.5209 iter: 6 10:22:00 -4.34 -3.33 -508.118110 2 1 +2.5607 iter: 7 10:22:59 -4.55 -3.14 -508.116894 2 1 +2.4764 iter: 8 10:23:58 -5.07 -3.28 -508.113535 2 1 +2.4849 iter: 9 10:24:57 -5.23 -3.49 -508.113395 2 1 +2.4876 iter: 10 10:25:55 -5.33 -3.54 -508.114302 2 1 +2.4814 iter: 11 10:26:54 -5.69 -3.56 -508.115584 2 1 +2.4433 iter: 12 10:27:53 -5.68 -3.43 -508.114767 2 1 +2.4253 iter: 13 10:28:52 -5.51 -3.69 -508.114325 2 1 +2.4552 iter: 14 10:29:51 -5.19 -3.78 -508.113826 2 1 +2.5508 iter: 15 10:30:50 -5.32 -3.90 -508.114545 2 1 +2.5922 iter: 16 10:31:49 -5.68 -3.66 -508.114119 2 1 +2.6161 iter: 17 10:32:48 -6.02 -3.90 -508.114097 2 1 +2.6190 iter: 18 10:33:47 -5.93 -4.01 -508.114435 2 1 +2.6484 iter: 19 10:34:46 -6.18 -4.04 -508.114161 2 1 +2.6110 Converged after 19 iterations. Dipole moment: (-58.573188, -44.107270, -0.155432) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.593663) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010694) 1 O ( 0.000000, 0.000000, 0.006369) 2 O ( 0.000000, 0.000000, 0.011190) 3 O ( 0.000000, 0.000000, 0.011191) 4 O ( 0.000000, 0.000000, -0.001472) 5 O ( 0.000000, 0.000000, -0.010802) 6 O ( 0.000000, 0.000000, 0.000340) 7 O ( 0.000000, 0.000000, 0.000331) 8 O ( 0.000000, 0.000000, 0.033006) 9 O ( 0.000000, 0.000000, 0.001027) 10 O ( 0.000000, 0.000000, 0.001945) 11 O ( 0.000000, 0.000000, 0.001991) 12 O ( 0.000000, 0.000000, -0.001243) 13 O ( 0.000000, 0.000000, 0.010671) 14 O ( 0.000000, 0.000000, 0.016070) 15 O ( 0.000000, 0.000000, 0.004090) 16 O ( 0.000000, 0.000000, 0.014441) 17 O ( 0.000000, 0.000000, 0.014439) 18 O ( 0.000000, 0.000000, -0.003637) 19 O ( 0.000000, 0.000000, -0.006881) 20 O ( 0.000000, 0.000000, 0.000857) 21 O ( 0.000000, 0.000000, 0.000850) 22 O ( 0.000000, 0.000000, 0.086669) 23 O ( 0.000000, 0.000000, 0.056451) 24 O ( 0.000000, 0.000000, -0.001190) 25 O ( 0.000000, 0.000000, -0.001166) 26 O ( 0.000000, 0.000000, -0.174312) 27 O ( 0.000000, 0.000000, 0.049070) 28 O ( 0.000000, 0.000000, 0.049180) 29 O ( 0.000000, 0.000000, 0.016171) 30 O ( 0.000000, 0.000000, 0.003800) 31 O ( 0.000000, 0.000000, 0.011166) 32 O ( 0.000000, 0.000000, 0.011169) 33 O ( 0.000000, 0.000000, -0.003590) 34 O ( 0.000000, 0.000000, -0.006833) 35 O ( 0.000000, 0.000000, 0.000316) 36 O ( 0.000000, 0.000000, 0.000306) 37 O ( 0.000000, 0.000000, 0.086370) 38 O ( 0.000000, 0.000000, 0.056375) 39 O ( 0.000000, 0.000000, 0.001958) 40 O ( 0.000000, 0.000000, 0.002016) 41 O ( 0.000000, 0.000000, -0.177251) 42 O ( 0.000000, 0.000000, 0.010836) 43 O ( 0.000000, 0.000000, 0.010922) 44 O ( 0.000000, 0.000000, -0.005943) 45 O ( 0.000000, 0.000000, -0.008234) 46 O ( 0.000000, 0.000000, -0.005225) 47 Ru ( 0.000000, 0.000000, 0.121499) 48 Ru ( 0.000000, 0.000000, -0.017926) 49 Ru ( 0.000000, 0.000000, -0.026747) 50 Ru ( 0.000000, 0.000000, -0.028268) 51 Ru ( 0.000000, 0.000000, 0.093329) 52 Ru ( 0.000000, 0.000000, 0.074060) 53 Ru ( 0.000000, 0.000000, 0.138870) 54 Ru ( 0.000000, 0.000000, -0.436238) 55 Ru ( 0.000000, 0.000000, 0.199092) 56 Ru ( 0.000000, 0.000000, -0.067410) 57 Ru ( 0.000000, 0.000000, 0.014340) 58 Ru ( 0.000000, 0.000000, -0.013411) 59 Ru ( 0.000000, 0.000000, 0.088510) 60 Ru ( 0.000000, 0.000000, -0.135839) 61 Ru ( 0.000000, 0.000000, 0.197677) 62 Ru ( 0.000000, 0.000000, 0.003432) 63 Ru ( 0.000000, 0.000000, 0.013778) 64 Ru ( 0.000000, 0.000000, -0.028650) 65 Ru ( 0.000000, 0.000000, 0.089905) 66 Ru ( 0.000000, 0.000000, 0.073557) 67 Ru ( 0.000000, 0.000000, -0.447907) 68 Ni ( 0.000000, 0.000000, 0.761032) 69 Ni ( 0.000000, 0.000000, 0.762390) 70 O ( 0.000000, 0.000000, 0.010680) 71 Ni ( 0.000000, 0.000000, 0.944083) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.589729 Potential: -532.988543 External: +0.000000 XC: -380.705321 Entropy (-ST): -0.449258 Local: +23.214604 -------------------------- Free energy: -508.338790 Extrapolated: -508.114161 Dipole-layer corrected work functions: 5.693636, 6.165205 eV Spin contamination: 1.998579 electrons Fermi level: -5.92942 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00699 0.27504 -5.94155 0.18678 0 335 -6.00391 0.27201 -5.90346 0.12435 0 336 -5.94881 0.19859 -5.88129 0.09212 0 337 -5.91228 0.13838 -5.84793 0.05462 1 334 -6.02990 0.29393 -5.90477 0.12639 1 335 -5.98345 0.24887 -5.88518 0.09740 1 336 -5.96631 0.22550 -5.83378 0.04289 1 337 -5.91498 0.14276 -5.80833 0.02718 No gap Forces in eV/Ang: 0 O -0.00003 -0.00061 -0.31317 1 O 0.00008 -0.00050 0.45033 2 O -0.46429 0.00940 -0.68093 3 O 0.46428 0.00935 -0.68095 4 O -0.00124 -0.00230 -0.19366 5 O 0.00038 -0.00306 0.44740 6 O 0.02055 -0.00641 -0.04095 7 O -0.02059 -0.00638 -0.04088 8 O -0.00277 -0.00470 0.06410 9 O 0.00161 0.00905 0.20455 10 O 0.04152 -0.00528 -0.01585 11 O -0.03392 -0.00454 -0.01316 12 O -0.00218 -0.00061 0.05130 13 O -0.05441 -0.03335 -0.02850 14 O 0.00000 -0.01102 -0.33747 15 O 0.00010 -0.00075 0.49165 16 O -0.44737 -0.00001 -0.68288 17 O 0.44734 0.00001 -0.68295 18 O -0.00042 0.11621 -0.11497 19 O 0.00038 -0.01436 0.66524 20 O -0.01016 -0.00116 -0.00989 21 O 0.01009 -0.00120 -0.00976 22 O 0.00289 -0.04091 -0.01371 23 O -0.00089 -0.03436 -0.01782 24 O -0.03047 0.00119 -0.03029 25 O 0.03115 0.00105 -0.03180 26 O 0.00091 -0.09557 0.07379 27 O 0.02016 0.01136 0.03748 28 O -0.03545 0.00763 0.03311 29 O 0.00004 0.00991 -0.33785 30 O 0.00010 0.00052 0.49071 31 O -0.46508 -0.00931 -0.68102 32 O 0.46502 -0.00929 -0.68105 33 O -0.00037 -0.09917 -0.10726 34 O 0.00024 0.00618 0.66941 35 O 0.01980 0.00536 -0.03973 36 O -0.01982 0.00535 -0.03966 37 O 0.00261 0.04094 -0.01737 38 O -0.00108 0.02555 -0.03373 39 O 0.03452 0.00209 -0.01649 40 O -0.02867 0.00315 -0.01424 41 O -0.00063 0.07652 0.09215 42 O -0.04431 0.05152 -0.02861 43 O 0.04158 0.03731 -0.02895 44 O 0.00008 0.00106 1.40936 45 O 0.00008 -0.00012 1.37759 46 O 0.00012 -0.00018 1.37812 47 Ru 0.00003 -0.00005 1.70397 48 Ru -0.00008 0.03565 -2.36184 49 Ru -0.00043 -0.00076 0.09632 50 Ru -0.00004 -0.02776 -0.29914 51 Ru -0.00235 -0.00308 -0.06253 52 Ru -0.00518 0.03841 0.14516 53 Ru 0.02112 -0.01769 -0.03601 54 Ru -0.00286 0.16986 -0.06766 55 Ru 0.00004 -0.02217 1.68627 56 Ru -0.00016 0.00052 -2.33627 57 Ru -0.00029 0.00635 0.03584 58 Ru -0.00006 0.00087 -0.25876 59 Ru -0.00274 0.12015 0.08638 60 Ru -0.00265 0.00663 -0.01142 61 Ru 0.00003 0.02200 1.68695 62 Ru -0.00007 -0.03586 -2.36072 63 Ru -0.00027 -0.00973 0.03635 64 Ru 0.00001 0.02960 -0.29781 65 Ru -0.00057 -0.11284 0.08401 66 Ru -0.00376 -0.05038 0.14157 67 Ru -0.00168 -0.15525 -0.08817 68 Ni 0.00087 0.01640 0.03174 69 Ni -0.00178 -0.02692 0.02713 70 O 0.05161 -0.01605 -0.02725 71 Ni 0.00223 -0.00739 0.01421 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197561 -0.000494 20.140919 ( 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 -0.001373 -0.000796 23.402264 ( 0.0000, 0.0000, 0.0000) 9 O 3.197135 -0.001020 22.643021 ( 0.0000, 0.0000, 0.0000) 10 O 1.240925 1.544179 21.416269 ( 0.0000, 0.0000, 0.0000) 11 O 5.153947 1.544199 21.415935 ( 0.0000, 0.0000, 0.0000) 12 O -0.001169 -0.000466 25.815048 ( 0.0000, 0.0000, 0.0000) 13 O 4.407645 1.554187 24.714812 ( 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 3.197600 3.113087 20.155969 ( 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 -0.001969 3.061396 23.379565 ( 0.0000, 0.0000, 0.0000) 23 O 3.197233 3.116426 22.604862 ( 0.0000, 0.0000, 0.0000) 24 O 1.240554 4.661441 21.427637 ( 0.0000, 0.0000, 0.0000) 25 O 5.154356 4.661342 21.427309 ( 0.0000, 0.0000, 0.0000) 26 O -0.004001 2.990523 25.933098 ( 0.0000, 0.0000, 0.0000) 27 O 4.399177 4.662246 24.872022 ( 0.0000, 0.0000, 0.0000) 28 O 1.991911 4.662204 24.871710 ( 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 3.197609 6.211241 20.155775 ( 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 -0.002194 6.262284 23.379762 ( 0.0000, 0.0000, 0.0000) 38 O 3.197369 6.207757 22.604330 ( 0.0000, 0.0000, 0.0000) 39 O 1.240787 7.779943 21.416023 ( 0.0000, 0.0000, 0.0000) 40 O 5.153997 7.779993 21.415751 ( 0.0000, 0.0000, 0.0000) 41 O -0.003214 6.335520 25.934010 ( 0.0000, 0.0000, 0.0000) 42 O 4.407157 7.769514 24.715485 ( 0.0000, 0.0000, 0.0000) 43 O 1.985268 7.768485 24.715317 ( 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 -0.000360 -0.000955 21.449101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197503 1.564321 21.401052 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196159 -0.001050 24.504552 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001640 1.611033 24.780388 ( 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 -0.000247 3.100734 21.460368 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197475 4.662089 21.429437 ( 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 -0.000346 6.223063 21.460475 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197431 7.760120 21.400762 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001593 7.714099 24.780927 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195895 6.142614 24.567590 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195931 3.181351 24.567609 ( 0.0000, 0.0000, 1.1000) 70 O 1.984883 1.554739 24.715018 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002007 4.662771 24.704428 ( 0.0000, 0.0000, 1.1000) 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 10:36:59 -3.08 +inf -508.631796 3 1 +2.6961 iter: 2 10:37:58 -2.51 -2.21 -516.143032 3 1 +2.1580 iter: 3 10:38:57 -2.69 -1.68 -508.161748 3 1 +2.5267 iter: 4 10:39:56 -3.41 -2.75 -508.126273 3 1 +2.5684 iter: 5 10:40:55 -3.77 -3.14 -508.120016 2 1 +2.6264 iter: 6 10:41:55 -4.69 -3.44 -508.123319 2 1 +2.5886 iter: 7 10:42:54 -4.73 -3.32 -508.119519 2 1 +2.6242 iter: 8 10:43:53 -5.20 -3.60 -508.119736 2 1 +2.6153 iter: 9 10:44:51 -5.17 -3.71 -508.117502 2 1 +2.6654 iter: 10 10:45:51 -5.47 -3.77 -508.118718 2 1 +2.6584 iter: 11 10:46:54 -5.56 -3.82 -508.119661 2 1 +2.6712 iter: 12 10:47:53 -6.38 -3.83 -508.119391 2 1 +2.6666 iter: 13 10:48:52 -6.13 -3.91 -508.119181 2 1 +2.6677 iter: 14 10:49:51 -5.39 -3.92 -508.118258 2 1 +2.6918 iter: 15 10:50:51 -5.81 -3.96 -508.118119 2 1 +2.7217 iter: 16 10:51:51 -6.27 -3.95 -508.118468 2 1 +2.7191 iter: 17 10:52:50 -6.33 -3.98 -508.118500 2 1 +2.7446 iter: 18 10:53:49 -6.70 -4.14 -508.118376 2 1 +2.7366 Converged after 18 iterations. Dipole moment: (-58.566173, -44.087563, -0.158367) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.705991) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011122) 1 O ( 0.000000, 0.000000, 0.006962) 2 O ( 0.000000, 0.000000, 0.012180) 3 O ( 0.000000, 0.000000, 0.012182) 4 O ( 0.000000, 0.000000, -0.001645) 5 O ( 0.000000, 0.000000, -0.011487) 6 O ( 0.000000, 0.000000, 0.000426) 7 O ( 0.000000, 0.000000, 0.000417) 8 O ( 0.000000, 0.000000, 0.034360) 9 O ( 0.000000, 0.000000, 0.001757) 10 O ( 0.000000, 0.000000, 0.002025) 11 O ( 0.000000, 0.000000, 0.002071) 12 O ( 0.000000, 0.000000, -0.006566) 13 O ( 0.000000, 0.000000, 0.013915) 14 O ( 0.000000, 0.000000, 0.016856) 15 O ( 0.000000, 0.000000, 0.004704) 16 O ( 0.000000, 0.000000, 0.015730) 17 O ( 0.000000, 0.000000, 0.015728) 18 O ( 0.000000, 0.000000, -0.003730) 19 O ( 0.000000, 0.000000, -0.007608) 20 O ( 0.000000, 0.000000, 0.001035) 21 O ( 0.000000, 0.000000, 0.001029) 22 O ( 0.000000, 0.000000, 0.087778) 23 O ( 0.000000, 0.000000, 0.055755) 24 O ( 0.000000, 0.000000, -0.000430) 25 O ( 0.000000, 0.000000, -0.000395) 26 O ( 0.000000, 0.000000, -0.174365) 27 O ( 0.000000, 0.000000, 0.048796) 28 O ( 0.000000, 0.000000, 0.049012) 29 O ( 0.000000, 0.000000, 0.016903) 30 O ( 0.000000, 0.000000, 0.004475) 31 O ( 0.000000, 0.000000, 0.012105) 32 O ( 0.000000, 0.000000, 0.012108) 33 O ( 0.000000, 0.000000, -0.003710) 34 O ( 0.000000, 0.000000, -0.007562) 35 O ( 0.000000, 0.000000, 0.000417) 36 O ( 0.000000, 0.000000, 0.000406) 37 O ( 0.000000, 0.000000, 0.087385) 38 O ( 0.000000, 0.000000, 0.055570) 39 O ( 0.000000, 0.000000, 0.002027) 40 O ( 0.000000, 0.000000, 0.002086) 41 O ( 0.000000, 0.000000, -0.177864) 42 O ( 0.000000, 0.000000, 0.014036) 43 O ( 0.000000, 0.000000, 0.014031) 44 O ( 0.000000, 0.000000, -0.004768) 45 O ( 0.000000, 0.000000, -0.006329) 46 O ( 0.000000, 0.000000, -0.004681) 47 Ru ( 0.000000, 0.000000, 0.130739) 48 Ru ( 0.000000, 0.000000, -0.009595) 49 Ru ( 0.000000, 0.000000, -0.025140) 50 Ru ( 0.000000, 0.000000, -0.031249) 51 Ru ( 0.000000, 0.000000, 0.094184) 52 Ru ( 0.000000, 0.000000, 0.068850) 53 Ru ( 0.000000, 0.000000, 0.191884) 54 Ru ( 0.000000, 0.000000, -0.451635) 55 Ru ( 0.000000, 0.000000, 0.215549) 56 Ru ( 0.000000, 0.000000, -0.062144) 57 Ru ( 0.000000, 0.000000, 0.016710) 58 Ru ( 0.000000, 0.000000, -0.019028) 59 Ru ( 0.000000, 0.000000, 0.104169) 60 Ru ( 0.000000, 0.000000, -0.139298) 61 Ru ( 0.000000, 0.000000, 0.213642) 62 Ru ( 0.000000, 0.000000, -0.000292) 63 Ru ( 0.000000, 0.000000, 0.016136) 64 Ru ( 0.000000, 0.000000, -0.031636) 65 Ru ( 0.000000, 0.000000, 0.105424) 66 Ru ( 0.000000, 0.000000, 0.068269) 67 Ru ( 0.000000, 0.000000, -0.465693) 68 Ni ( 0.000000, 0.000000, 0.754797) 69 Ni ( 0.000000, 0.000000, 0.756623) 70 O ( 0.000000, 0.000000, 0.013844) 71 Ni ( 0.000000, 0.000000, 0.950789) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.508418 Potential: -532.918283 External: +0.000000 XC: -380.695503 Entropy (-ST): -0.448384 Local: +23.211184 -------------------------- Free energy: -508.342568 Extrapolated: -508.118376 Dipole-layer corrected work functions: 5.695457, 6.175928 eV Spin contamination: 2.039348 electrons Fermi level: -5.93569 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01825 0.27968 -5.94848 0.18786 0 335 -6.01169 0.27351 -5.90690 0.11996 0 336 -5.96184 0.20928 -5.88891 0.09392 0 337 -5.91837 0.13808 -5.85504 0.05539 1 334 -6.03961 0.29626 -5.90867 0.12270 1 335 -5.99211 0.25184 -5.88799 0.09270 1 336 -5.97420 0.22785 -5.84075 0.04341 1 337 -5.92296 0.14556 -5.81178 0.02580 No gap Forces in eV/Ang: 0 O -0.00002 -0.00045 -0.31597 1 O 0.00007 0.00014 0.45296 2 O -0.46507 0.00919 -0.68244 3 O 0.46504 0.00913 -0.68246 4 O -0.00011 -0.00091 -0.10904 5 O 0.00016 -0.00301 0.44133 6 O 0.01942 -0.00037 -0.05614 7 O -0.01947 -0.00026 -0.05637 8 O 0.00170 -0.00511 0.04606 9 O 0.00010 0.00441 0.12678 10 O 0.03741 -0.01679 -0.00845 11 O -0.03104 -0.01637 -0.00792 12 O 0.00235 0.00061 0.02678 13 O -0.04061 -0.00834 -0.00682 14 O 0.00001 -0.01199 -0.34231 15 O 0.00005 0.00131 0.49212 16 O -0.44646 -0.00039 -0.68415 17 O 0.44643 -0.00037 -0.68422 18 O 0.00028 0.08521 -0.05908 19 O 0.00047 -0.01264 0.65633 20 O 0.00118 -0.00103 -0.04544 21 O -0.00126 -0.00104 -0.04551 22 O 0.00101 -0.02383 -0.01182 23 O 0.00005 -0.02501 -0.01979 24 O -0.02432 0.00060 0.00858 25 O 0.02551 0.00028 0.00701 26 O -0.00209 -0.08564 0.04607 27 O 0.02524 0.00868 0.01151 28 O -0.03695 0.00603 0.00475 29 O 0.00004 0.01077 -0.34229 30 O 0.00006 -0.00239 0.49181 31 O -0.46498 -0.00873 -0.68227 32 O 0.46492 -0.00870 -0.68230 33 O 0.00029 -0.07213 -0.05418 34 O 0.00017 0.00326 0.65812 35 O 0.01886 -0.00038 -0.05603 36 O -0.01888 -0.00045 -0.05623 37 O 0.00124 0.02303 -0.01152 38 O -0.00030 0.01831 -0.03024 39 O 0.03301 0.01563 -0.00881 40 O -0.02802 0.01668 -0.00837 41 O -0.00246 0.07304 0.05305 42 O -0.03468 0.02440 -0.00711 43 O 0.03010 0.01593 -0.00959 44 O 0.00004 0.00066 1.40927 45 O 0.00006 0.00062 1.38239 46 O 0.00011 -0.00010 1.38097 47 Ru 0.00005 -0.00064 1.69928 48 Ru -0.00006 0.03319 -2.36572 49 Ru -0.00013 -0.00081 0.02589 50 Ru -0.00022 -0.02067 -0.30815 51 Ru 0.00048 0.00114 -0.00226 52 Ru -0.00143 0.03304 -0.02355 53 Ru 0.00075 -0.00432 0.05296 54 Ru -0.00040 0.09543 0.00282 55 Ru 0.00006 -0.02357 1.67567 56 Ru -0.00016 -0.00065 -2.33772 57 Ru -0.00006 -0.01143 -0.00320 58 Ru -0.00019 0.00079 -0.28018 59 Ru -0.00239 -0.00728 0.02067 60 Ru 0.00064 -0.00208 0.02987 61 Ru 0.00005 0.02400 1.67628 62 Ru -0.00004 -0.03247 -2.36512 63 Ru -0.00004 0.00775 -0.00464 64 Ru -0.00020 0.02267 -0.30826 65 Ru -0.00173 0.00912 0.02055 66 Ru -0.00056 -0.03177 -0.01992 67 Ru -0.00020 -0.09585 -0.00393 68 Ni 0.00011 -0.00846 0.03224 69 Ni -0.00017 0.01008 0.03027 70 O 0.03703 0.00420 -0.00875 71 Ni -0.00116 -0.00284 0.04001 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197548 -0.000522 20.133942 ( 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 -0.001625 -0.001032 23.407091 ( 0.0000, 0.0000, 0.0000) 9 O 3.197187 -0.000771 22.651999 ( 0.0000, 0.0000, 0.0000) 10 O 1.242944 1.543024 21.415092 ( 0.0000, 0.0000, 0.0000) 11 O 5.152255 1.543154 21.414779 ( 0.0000, 0.0000, 0.0000) 12 O -0.000921 -0.000370 25.816930 ( 0.0000, 0.0000, 0.0000) 13 O 4.406604 1.552922 24.711921 ( 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 3.197589 3.119765 20.151708 ( 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 -0.001868 3.058758 23.378361 ( 0.0000, 0.0000, 0.0000) 23 O 3.197196 3.114397 22.602938 ( 0.0000, 0.0000, 0.0000) 24 O 1.238713 4.661483 21.427521 ( 0.0000, 0.0000, 0.0000) 25 O 5.156285 4.661367 21.427251 ( 0.0000, 0.0000, 0.0000) 26 O -0.003681 2.988853 25.935318 ( 0.0000, 0.0000, 0.0000) 27 O 4.401056 4.662626 24.871342 ( 0.0000, 0.0000, 0.0000) 28 O 1.989556 4.662313 24.870996 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197606 6.205095 20.151557 ( 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 -0.002104 6.264854 23.378550 ( 0.0000, 0.0000, 0.0000) 38 O 3.197330 6.209506 22.601763 ( 0.0000, 0.0000, 0.0000) 39 O 1.242524 7.780715 21.414762 ( 0.0000, 0.0000, 0.0000) 40 O 5.152500 7.780776 21.414528 ( 0.0000, 0.0000, 0.0000) 41 O -0.002969 6.336820 25.936914 ( 0.0000, 0.0000, 0.0000) 42 O 4.406035 7.771362 24.713000 ( 0.0000, 0.0000, 0.0000) 43 O 1.985922 7.769673 24.712445 ( 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 -0.000335 -0.000995 21.449399 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197459 1.564209 21.400985 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195993 -0.001190 24.509015 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001670 1.612679 24.778502 ( 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 -0.000255 3.101769 21.461091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197432 4.662032 21.429957 ( 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 -0.000334 6.221989 21.461212 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197393 7.760197 21.400661 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001594 7.712631 24.778882 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195912 6.143183 24.568304 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195896 3.180495 24.568067 ( 0.0000, 0.0000, 1.1000) 70 O 1.985790 1.554582 24.712198 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001962 4.662723 24.702440 ( 0.0000, 0.0000, 1.1000) 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 10:56:01 -3.00 +inf -508.254123 3 1 +2.8577 iter: 2 10:57:00 -3.05 -2.51 -510.186420 3 1 +2.2974 iter: 3 10:57:59 -3.30 -1.97 -508.125154 3 1 +2.7833 iter: 4 10:58:59 -4.11 -3.11 -508.121240 2 1 +2.8084 iter: 5 10:59:58 -4.39 -3.30 -508.119103 2 1 +2.8933 iter: 6 11:00:57 -5.10 -3.53 -508.119902 2 1 +2.9093 iter: 7 11:01:56 -5.10 -3.47 -508.119559 2 1 +2.9680 iter: 8 11:02:55 -5.51 -3.49 -508.119284 2 1 +2.9675 iter: 9 11:03:54 -5.59 -3.69 -508.120123 2 1 +3.0279 iter: 10 11:04:53 -5.46 -3.71 -508.119134 2 1 +2.9397 iter: 11 11:05:52 -5.59 -3.66 -508.120356 2 1 +3.0285 iter: 12 11:06:51 -5.12 -3.77 -508.117294 2 1 +2.7606 iter: 13 11:07:51 -5.51 -3.74 -508.117842 2 1 +2.7468 iter: 14 11:08:50 -5.59 -3.75 -508.119486 2 1 +2.7843 iter: 15 11:09:49 -5.65 -3.41 -508.117572 2 1 +2.7549 iter: 16 11:10:48 -5.62 -3.98 -508.117166 2 1 +2.7613 iter: 17 11:11:46 -5.77 -4.14 -508.118016 2 1 +2.7663 iter: 18 11:12:46 -6.43 -4.09 -508.118038 2 1 +2.7726 Converged after 18 iterations. Dipole moment: (-58.609101, -44.084543, -0.162058) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.749983) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011898) 1 O ( 0.000000, 0.000000, 0.006459) 2 O ( 0.000000, 0.000000, 0.012859) 3 O ( 0.000000, 0.000000, 0.012862) 4 O ( 0.000000, 0.000000, -0.001922) 5 O ( 0.000000, 0.000000, -0.012106) 6 O ( 0.000000, 0.000000, 0.000457) 7 O ( 0.000000, 0.000000, 0.000448) 8 O ( 0.000000, 0.000000, 0.035449) 9 O ( 0.000000, 0.000000, 0.002539) 10 O ( 0.000000, 0.000000, 0.002052) 11 O ( 0.000000, 0.000000, 0.002090) 12 O ( 0.000000, 0.000000, -0.008257) 13 O ( 0.000000, 0.000000, 0.017215) 14 O ( 0.000000, 0.000000, 0.017476) 15 O ( 0.000000, 0.000000, 0.004867) 16 O ( 0.000000, 0.000000, 0.016495) 17 O ( 0.000000, 0.000000, 0.016493) 18 O ( 0.000000, 0.000000, -0.004260) 19 O ( 0.000000, 0.000000, -0.008178) 20 O ( 0.000000, 0.000000, 0.001194) 21 O ( 0.000000, 0.000000, 0.001188) 22 O ( 0.000000, 0.000000, 0.087303) 23 O ( 0.000000, 0.000000, 0.055357) 24 O ( 0.000000, 0.000000, -0.000406) 25 O ( 0.000000, 0.000000, -0.000366) 26 O ( 0.000000, 0.000000, -0.175825) 27 O ( 0.000000, 0.000000, 0.048605) 28 O ( 0.000000, 0.000000, 0.048889) 29 O ( 0.000000, 0.000000, 0.017656) 30 O ( 0.000000, 0.000000, 0.004373) 31 O ( 0.000000, 0.000000, 0.012860) 32 O ( 0.000000, 0.000000, 0.012863) 33 O ( 0.000000, 0.000000, -0.004070) 34 O ( 0.000000, 0.000000, -0.008089) 35 O ( 0.000000, 0.000000, 0.000412) 36 O ( 0.000000, 0.000000, 0.000401) 37 O ( 0.000000, 0.000000, 0.086825) 38 O ( 0.000000, 0.000000, 0.054862) 39 O ( 0.000000, 0.000000, 0.002044) 40 O ( 0.000000, 0.000000, 0.002096) 41 O ( 0.000000, 0.000000, -0.179391) 42 O ( 0.000000, 0.000000, 0.017283) 43 O ( 0.000000, 0.000000, 0.017178) 44 O ( 0.000000, 0.000000, -0.003689) 45 O ( 0.000000, 0.000000, -0.012317) 46 O ( 0.000000, 0.000000, -0.007318) 47 Ru ( 0.000000, 0.000000, 0.137364) 48 Ru ( 0.000000, 0.000000, -0.020193) 49 Ru ( 0.000000, 0.000000, -0.024868) 50 Ru ( 0.000000, 0.000000, -0.032121) 51 Ru ( 0.000000, 0.000000, 0.093025) 52 Ru ( 0.000000, 0.000000, 0.067476) 53 Ru ( 0.000000, 0.000000, 0.240817) 54 Ru ( 0.000000, 0.000000, -0.457955) 55 Ru ( 0.000000, 0.000000, 0.227122) 56 Ru ( 0.000000, 0.000000, -0.098212) 57 Ru ( 0.000000, 0.000000, 0.020596) 58 Ru ( 0.000000, 0.000000, -0.022221) 59 Ru ( 0.000000, 0.000000, 0.105708) 60 Ru ( 0.000000, 0.000000, -0.144603) 61 Ru ( 0.000000, 0.000000, 0.225993) 62 Ru ( 0.000000, 0.000000, 0.014040) 63 Ru ( 0.000000, 0.000000, 0.019361) 64 Ru ( 0.000000, 0.000000, -0.032616) 65 Ru ( 0.000000, 0.000000, 0.106747) 66 Ru ( 0.000000, 0.000000, 0.067005) 67 Ru ( 0.000000, 0.000000, -0.472051) 68 Ni ( 0.000000, 0.000000, 0.757654) 69 Ni ( 0.000000, 0.000000, 0.760162) 70 O ( 0.000000, 0.000000, 0.017062) 71 Ni ( 0.000000, 0.000000, 0.952280) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.248306 Potential: -532.702555 External: +0.000000 XC: -380.663613 Entropy (-ST): -0.446802 Local: +23.223226 -------------------------- Free energy: -508.341439 Extrapolated: -508.118038 Dipole-layer corrected work functions: 5.694311, 6.185981 eV Spin contamination: 2.129624 electrons Fermi level: -5.94015 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02377 0.28063 -5.95209 0.18647 0 335 -6.01742 0.27476 -5.91023 0.11825 0 336 -5.96938 0.21405 -5.89523 0.09647 0 337 -5.92395 0.13990 -5.86068 0.05649 1 334 -6.04207 0.29493 -5.91516 0.12587 1 335 -5.99795 0.25354 -5.89144 0.09135 1 336 -5.98132 0.23166 -5.84313 0.04187 1 337 -5.92682 0.14458 -5.81495 0.02520 No gap Forces in eV/Ang: 0 O -0.00001 -0.00076 -0.31331 1 O 0.00007 0.00047 0.44698 2 O -0.46513 0.00981 -0.68220 3 O 0.46511 0.00974 -0.68221 4 O 0.00063 -0.00082 0.05955 5 O 0.00045 -0.00278 0.42590 6 O 0.02283 0.00437 -0.05978 7 O -0.02289 0.00446 -0.06008 8 O 0.00387 0.00112 -0.04340 9 O 0.00077 -0.00032 -0.05866 10 O -0.01996 0.00929 0.01327 11 O 0.01784 0.00843 0.01210 12 O 0.00250 0.00140 -0.02930 13 O 0.00422 0.02030 0.04280 14 O -0.00000 -0.01202 -0.34042 15 O 0.00004 0.00322 0.49169 16 O -0.44789 -0.00032 -0.68364 17 O 0.44788 -0.00030 -0.68369 18 O 0.00035 -0.04119 0.05751 19 O 0.00051 -0.01490 0.66768 20 O 0.01243 -0.00077 -0.06497 21 O -0.01253 -0.00077 -0.06511 22 O -0.00185 0.02052 0.01004 23 O 0.00206 0.02680 -0.00082 24 O 0.03190 -0.00026 0.03834 25 O -0.03383 -0.00035 0.03631 26 O -0.00200 -0.07053 -0.00569 27 O -0.00005 -0.00023 -0.00015 28 O 0.00266 0.00230 -0.00673 29 O 0.00003 0.01123 -0.34025 30 O 0.00005 -0.00419 0.49143 31 O -0.46537 -0.00946 -0.68154 32 O 0.46530 -0.00943 -0.68155 33 O 0.00041 0.03940 0.05736 34 O 0.00017 0.00506 0.66799 35 O 0.02273 -0.00496 -0.06023 36 O -0.02274 -0.00500 -0.06048 37 O -0.00121 -0.02177 0.01419 38 O 0.00149 -0.02442 0.00409 39 O -0.01875 -0.00303 0.01475 40 O 0.01689 -0.00269 0.01356 41 O -0.00138 0.07317 -0.02114 42 O 0.00853 -0.02038 0.03974 43 O -0.00708 -0.01496 0.03543 44 O 0.00002 -0.00046 1.41853 45 O 0.00006 0.00395 1.38465 46 O 0.00009 -0.00328 1.38659 47 Ru 0.00006 -0.00180 1.70135 48 Ru -0.00004 0.03238 -2.35870 49 Ru -0.00006 0.00030 -0.04015 50 Ru -0.00029 -0.02073 -0.30576 51 Ru 0.00124 -0.00037 0.00976 52 Ru 0.00250 -0.00481 -0.06403 53 Ru -0.00202 0.00824 0.06651 54 Ru -0.00106 0.01016 0.07996 55 Ru 0.00007 -0.02410 1.67545 56 Ru -0.00019 0.00141 -2.33358 57 Ru -0.00000 -0.00603 -0.04103 58 Ru -0.00016 0.00115 -0.27607 59 Ru -0.00007 -0.08645 -0.02164 60 Ru 0.00190 -0.00393 -0.00226 61 Ru 0.00006 0.02567 1.67560 62 Ru -0.00000 -0.03328 -2.36124 63 Ru 0.00004 0.00271 -0.04228 64 Ru -0.00033 0.02237 -0.30625 65 Ru -0.00078 0.08302 -0.02170 66 Ru 0.00255 0.01443 -0.05998 67 Ru -0.00319 -0.02824 0.09053 68 Ni -0.00330 -0.02230 0.01343 69 Ni -0.00084 0.03584 0.01821 70 O -0.00364 0.01613 0.03872 71 Ni -0.00356 0.00234 0.09195 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197558 -0.000523 20.136457 ( 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 -0.001471 -0.000969 23.405144 ( 0.0000, 0.0000, 0.0000) 9 O 3.197173 -0.000838 22.648983 ( 0.0000, 0.0000, 0.0000) 10 O 1.242208 1.543436 21.415645 ( 0.0000, 0.0000, 0.0000) 11 O 5.152888 1.543514 21.415315 ( 0.0000, 0.0000, 0.0000) 12 O -0.001001 -0.000396 25.815962 ( 0.0000, 0.0000, 0.0000) 13 O 4.406800 1.553581 24.713443 ( 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 3.197598 3.117227 20.153433 ( 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 -0.001921 3.059788 23.378870 ( 0.0000, 0.0000, 0.0000) 23 O 3.197229 3.115208 22.603542 ( 0.0000, 0.0000, 0.0000) 24 O 1.239555 4.661465 21.427896 ( 0.0000, 0.0000, 0.0000) 25 O 5.155398 4.661353 21.427568 ( 0.0000, 0.0000, 0.0000) 26 O -0.003841 2.988501 25.934799 ( 0.0000, 0.0000, 0.0000) 27 O 4.400382 4.662538 24.871687 ( 0.0000, 0.0000, 0.0000) 28 O 1.990346 4.662338 24.871252 ( 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 3.197612 6.207486 20.153292 ( 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 -0.002143 6.263839 23.379102 ( 0.0000, 0.0000, 0.0000) 38 O 3.197356 6.208792 22.602581 ( 0.0000, 0.0000, 0.0000) 39 O 1.241878 7.780506 21.415350 ( 0.0000, 0.0000, 0.0000) 40 O 5.153069 7.780576 21.415091 ( 0.0000, 0.0000, 0.0000) 41 O -0.003092 6.337232 25.936046 ( 0.0000, 0.0000, 0.0000) 42 O 4.406337 7.770612 24.714345 ( 0.0000, 0.0000, 0.0000) 43 O 1.985783 7.769177 24.713898 ( 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 -0.000335 -0.000979 21.449272 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197485 1.564650 21.400541 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196066 -0.001096 24.508264 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001676 1.612723 24.779634 ( 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 -0.000274 3.100801 21.460723 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197469 4.662001 21.429905 ( 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 -0.000361 6.222980 21.460835 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197424 7.759855 21.400282 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001626 7.712395 24.780110 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195877 6.142663 24.568259 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195896 3.181263 24.568134 ( 0.0000, 0.0000, 1.1000) 70 O 1.985608 1.554833 24.713601 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002021 4.662731 24.704305 ( 0.0000, 0.0000, 1.1000) 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 11:14:58 -3.23 +inf -509.884605 3 1 +3.2025 iter: 2 11:15:58 -1.99 -1.95 -535.698531 4 1 +4.2810 iter: 3 11:16:57 -2.27 -1.42 -508.413047 4 1 +2.6746 iter: 4 11:17:56 -2.91 -2.35 -508.167779 3 1 +2.7083 iter: 5 11:18:55 -3.21 -2.79 -508.125441 2 1 +2.7926 iter: 6 11:19:53 -4.19 -3.22 -508.131669 2 1 +2.7074 iter: 7 11:20:52 -4.23 -3.12 -508.121079 2 1 +2.7607 iter: 8 11:21:51 -4.98 -3.55 -508.122450 2 1 +2.7356 iter: 9 11:22:50 -5.05 -3.63 -508.123963 2 1 +2.7457 iter: 10 11:23:49 -5.00 -3.77 -508.118989 2 1 +2.7335 iter: 11 11:24:49 -4.98 -3.75 -508.118404 2 1 +2.7252 iter: 12 11:25:48 -5.02 -3.74 -508.118618 2 1 +2.7211 iter: 13 11:26:47 -5.49 -3.75 -508.118963 2 1 +2.7029 iter: 14 11:27:46 -5.62 -3.92 -508.119530 2 1 +2.6741 iter: 15 11:28:45 -6.00 -3.96 -508.118859 2 1 +2.7351 iter: 16 11:29:44 -6.08 -3.99 -508.119351 2 1 +2.7593 iter: 17 11:30:43 -6.23 -3.79 -508.119105 2 1 +2.7826 iter: 18 11:31:42 -5.98 -4.06 -508.119420 2 1 +2.7923 iter: 19 11:32:42 -5.51 -4.11 -508.120197 2 1 +2.8025 iter: 20 11:33:41 -6.11 -4.16 -508.119888 1 1 +2.7910 Converged after 20 iterations. Dipole moment: (-58.586447, -44.088083, -0.157738) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.795863) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011265) 1 O ( 0.000000, 0.000000, 0.006626) 2 O ( 0.000000, 0.000000, 0.012797) 3 O ( 0.000000, 0.000000, 0.012799) 4 O ( 0.000000, 0.000000, -0.001582) 5 O ( 0.000000, 0.000000, -0.011730) 6 O ( 0.000000, 0.000000, 0.000402) 7 O ( 0.000000, 0.000000, 0.000394) 8 O ( 0.000000, 0.000000, 0.034382) 9 O ( 0.000000, 0.000000, 0.003369) 10 O ( 0.000000, 0.000000, 0.001996) 11 O ( 0.000000, 0.000000, 0.002035) 12 O ( 0.000000, 0.000000, -0.005728) 13 O ( 0.000000, 0.000000, 0.016562) 14 O ( 0.000000, 0.000000, 0.017087) 15 O ( 0.000000, 0.000000, 0.003820) 16 O ( 0.000000, 0.000000, 0.016268) 17 O ( 0.000000, 0.000000, 0.016267) 18 O ( 0.000000, 0.000000, -0.003684) 19 O ( 0.000000, 0.000000, -0.007818) 20 O ( 0.000000, 0.000000, 0.001075) 21 O ( 0.000000, 0.000000, 0.001070) 22 O ( 0.000000, 0.000000, 0.088470) 23 O ( 0.000000, 0.000000, 0.055657) 24 O ( 0.000000, 0.000000, -0.000168) 25 O ( 0.000000, 0.000000, -0.000131) 26 O ( 0.000000, 0.000000, -0.171982) 27 O ( 0.000000, 0.000000, 0.048723) 28 O ( 0.000000, 0.000000, 0.048964) 29 O ( 0.000000, 0.000000, 0.017029) 30 O ( 0.000000, 0.000000, 0.004163) 31 O ( 0.000000, 0.000000, 0.012805) 32 O ( 0.000000, 0.000000, 0.012808) 33 O ( 0.000000, 0.000000, -0.003822) 34 O ( 0.000000, 0.000000, -0.007817) 35 O ( 0.000000, 0.000000, 0.000435) 36 O ( 0.000000, 0.000000, 0.000425) 37 O ( 0.000000, 0.000000, 0.088153) 38 O ( 0.000000, 0.000000, 0.055512) 39 O ( 0.000000, 0.000000, 0.001992) 40 O ( 0.000000, 0.000000, 0.002044) 41 O ( 0.000000, 0.000000, -0.174788) 42 O ( 0.000000, 0.000000, 0.016624) 43 O ( 0.000000, 0.000000, 0.016554) 44 O ( 0.000000, 0.000000, -0.009642) 45 O ( 0.000000, 0.000000, -0.005085) 46 O ( 0.000000, 0.000000, -0.008575) 47 Ru ( 0.000000, 0.000000, 0.140609) 48 Ru ( 0.000000, 0.000000, -0.009906) 49 Ru ( 0.000000, 0.000000, -0.025352) 50 Ru ( 0.000000, 0.000000, -0.032118) 51 Ru ( 0.000000, 0.000000, 0.090500) 52 Ru ( 0.000000, 0.000000, 0.069502) 53 Ru ( 0.000000, 0.000000, 0.235540) 54 Ru ( 0.000000, 0.000000, -0.447212) 55 Ru ( 0.000000, 0.000000, 0.222095) 56 Ru ( 0.000000, 0.000000, -0.059185) 57 Ru ( 0.000000, 0.000000, 0.017827) 58 Ru ( 0.000000, 0.000000, -0.022656) 59 Ru ( 0.000000, 0.000000, 0.108581) 60 Ru ( 0.000000, 0.000000, -0.137456) 61 Ru ( 0.000000, 0.000000, 0.224192) 62 Ru ( 0.000000, 0.000000, -0.035112) 63 Ru ( 0.000000, 0.000000, 0.018184) 64 Ru ( 0.000000, 0.000000, -0.032736) 65 Ru ( 0.000000, 0.000000, 0.109553) 66 Ru ( 0.000000, 0.000000, 0.068315) 67 Ru ( 0.000000, 0.000000, -0.458532) 68 Ni ( 0.000000, 0.000000, 0.759255) 69 Ni ( 0.000000, 0.000000, 0.761108) 70 O ( 0.000000, 0.000000, 0.016440) 71 Ni ( 0.000000, 0.000000, 0.956961) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.633557 Potential: -533.058897 External: +0.000000 XC: -380.696400 Entropy (-ST): -0.446395 Local: +23.225050 -------------------------- Free energy: -508.343085 Extrapolated: -508.119888 Dipole-layer corrected work functions: 5.697572, 6.176135 eV Spin contamination: 2.058244 electrons Fermi level: -5.93685 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02081 0.28093 -5.94821 0.18552 0 335 -6.01384 0.27447 -5.90683 0.11807 0 336 -5.96601 0.21393 -5.89037 0.09434 0 337 -5.92034 0.13939 -5.85531 0.05457 1 334 -6.03804 0.29442 -5.91257 0.12697 1 335 -5.99413 0.25289 -5.88670 0.08945 1 336 -5.98135 0.23629 -5.83797 0.04052 1 337 -5.92499 0.14698 -5.81107 0.02492 No gap Forces in eV/Ang: 0 O 0.00002 -0.00055 -0.32643 1 O 0.00009 0.00020 0.45595 2 O -0.46864 0.00997 -0.68226 3 O 0.46861 0.00990 -0.68226 4 O -0.00013 -0.00015 0.11309 5 O 0.00047 -0.00308 0.42060 6 O 0.02368 0.00122 -0.05395 7 O -0.02375 0.00130 -0.05407 8 O 0.00554 0.00619 -0.11385 9 O 0.00166 -0.00442 -0.10632 10 O -0.04817 0.03658 0.02353 11 O 0.04054 0.03371 0.02288 12 O -0.00066 0.00013 -0.07021 13 O 0.02054 0.02137 0.04683 14 O 0.00001 -0.01144 -0.35267 15 O 0.00008 0.00108 0.49298 16 O -0.45045 0.00011 -0.68298 17 O 0.45044 0.00013 -0.68303 18 O 0.00015 -0.12540 0.10194 19 O 0.00044 -0.00772 0.67120 20 O 0.00439 -0.00072 -0.04129 21 O -0.00449 -0.00071 -0.04129 22 O -0.00074 0.02867 0.01697 23 O 0.00115 0.04616 0.03766 24 O 0.05377 -0.00023 0.01718 25 O -0.05839 0.00025 0.01371 26 O -0.00300 -0.04777 -0.01108 27 O -0.01334 -0.00844 0.00944 28 O 0.01992 -0.00195 0.00228 29 O 0.00004 0.01020 -0.35244 30 O 0.00008 -0.00121 0.49336 31 O -0.46868 -0.01006 -0.68236 32 O 0.46861 -0.01003 -0.68237 33 O 0.00003 0.11611 0.10064 34 O 0.00023 -0.00112 0.67312 35 O 0.02311 -0.00212 -0.05396 36 O -0.02315 -0.00216 -0.05403 37 O -0.00009 -0.02649 0.01888 38 O 0.00054 -0.04506 0.05061 39 O -0.04343 -0.02553 0.02499 40 O 0.03782 -0.02501 0.02412 41 O -0.00303 0.05248 -0.02938 42 O 0.02857 -0.02903 0.04088 43 O -0.01803 -0.01833 0.03988 44 O 0.00002 -0.00030 1.41118 45 O 0.00007 0.00168 1.38836 46 O 0.00010 -0.00013 1.38513 47 Ru 0.00004 -0.00062 1.68292 48 Ru -0.00005 0.03341 -2.37508 49 Ru -0.00024 -0.00218 -0.01962 50 Ru -0.00017 -0.02521 -0.31081 51 Ru 0.00094 -0.00043 0.02615 52 Ru 0.00027 -0.00468 -0.02303 53 Ru -0.00166 0.00378 0.05613 54 Ru 0.00028 0.01762 0.02041 55 Ru 0.00006 -0.02254 1.66001 56 Ru -0.00019 -0.00059 -2.34564 57 Ru -0.00016 0.00032 -0.02516 58 Ru -0.00008 0.00102 -0.26475 59 Ru 0.00030 -0.01698 0.00122 60 Ru -0.00039 0.00294 -0.01107 61 Ru 0.00005 0.02305 1.65995 62 Ru -0.00003 -0.03340 -2.37548 63 Ru -0.00015 -0.00231 -0.02567 64 Ru -0.00015 0.02727 -0.31033 65 Ru 0.00046 0.01596 0.00130 66 Ru 0.00030 0.00506 -0.02316 67 Ru -0.00105 -0.02653 0.02435 68 Ni -0.00238 -0.00582 0.01729 69 Ni -0.00084 0.01636 0.02168 70 O -0.01846 0.00469 0.04244 71 Ni -0.00231 -0.00006 0.06489 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197561 -0.000530 20.139820 ( 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 -0.001246 -0.000796 23.402188 ( 0.0000, 0.0000, 0.0000) 9 O 3.197197 -0.000947 22.644292 ( 0.0000, 0.0000, 0.0000) 10 O 1.240816 1.544417 21.416454 ( 0.0000, 0.0000, 0.0000) 11 O 5.154081 1.544407 21.416099 ( 0.0000, 0.0000, 0.0000) 12 O -0.001078 -0.000417 25.814310 ( 0.0000, 0.0000, 0.0000) 13 O 4.407242 1.554227 24.715356 ( 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 3.197605 3.113428 20.156263 ( 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 -0.001948 3.060845 23.379504 ( 0.0000, 0.0000, 0.0000) 23 O 3.197270 3.116546 22.604746 ( 0.0000, 0.0000, 0.0000) 24 O 1.241118 4.661454 21.428365 ( 0.0000, 0.0000, 0.0000) 25 O 5.153716 4.661354 21.427928 ( 0.0000, 0.0000, 0.0000) 26 O -0.003981 2.987711 25.934215 ( 0.0000, 0.0000, 0.0000) 27 O 4.399565 4.662344 24.872157 ( 0.0000, 0.0000, 0.0000) 28 O 1.991336 4.662337 24.871534 ( 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 3.197615 6.211023 20.156097 ( 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 -0.002158 6.262828 23.379807 ( 0.0000, 0.0000, 0.0000) 38 O 3.197384 6.207530 22.604155 ( 0.0000, 0.0000, 0.0000) 39 O 1.240628 7.779879 21.416219 ( 0.0000, 0.0000, 0.0000) 40 O 5.154174 7.779966 21.415921 ( 0.0000, 0.0000, 0.0000) 41 O -0.003218 6.338162 25.934922 ( 0.0000, 0.0000, 0.0000) 42 O 4.407003 7.769800 24.716014 ( 0.0000, 0.0000, 0.0000) 43 O 1.985385 7.768702 24.715617 ( 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 -0.000320 -0.000977 21.449840 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197501 1.565582 21.399506 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196103 -0.000979 24.507726 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001696 1.613089 24.780849 ( 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 -0.000291 3.100021 21.460469 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197483 4.662017 21.429734 ( 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 -0.000376 6.223800 21.460569 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197450 7.759001 21.399298 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001690 7.711792 24.781410 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195805 6.142157 24.568681 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195876 3.182118 24.568685 ( 0.0000, 0.0000, 1.1000) 70 O 1.985174 1.554899 24.715359 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002103 4.662737 24.706512 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:35:54 -3.27 +inf -508.834331 3 1 +2.2296 iter: 2 11:36:53 -2.48 -2.17 -519.200756 4 1 +2.7305 iter: 3 11:37:52 -2.64 -1.58 -508.136042 3 1 +2.4482 iter: 4 11:38:51 -3.55 -3.01 -508.127746 2 1 +2.4406 iter: 5 11:39:51 -4.00 -3.15 -508.120406 2 1 +2.3856 iter: 6 11:40:50 -4.63 -3.54 -508.119558 2 1 +2.3870 iter: 7 11:41:49 -4.99 -3.45 -508.119238 2 1 +2.3608 iter: 8 11:42:48 -5.10 -3.67 -508.120710 2 1 +2.2594 iter: 9 11:43:48 -4.94 -3.68 -508.116615 2 1 +2.5631 iter: 10 11:44:47 -5.08 -3.78 -508.117755 2 1 +2.6612 iter: 11 11:45:46 -5.19 -3.81 -508.118923 2 1 +2.7852 iter: 12 11:46:45 -5.34 -3.70 -508.119725 2 1 +2.8215 iter: 13 11:47:44 -5.62 -3.89 -508.120400 2 1 +2.8465 iter: 14 11:48:44 -6.22 -3.87 -508.119922 2 1 +2.8194 iter: 15 11:49:43 -6.29 -4.02 -508.119642 2 1 +2.8041 Converged after 15 iterations. Dipole moment: (-58.572663, -44.098703, -0.155242) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.778215) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011007) 1 O ( 0.000000, 0.000000, 0.006834) 2 O ( 0.000000, 0.000000, 0.011834) 3 O ( 0.000000, 0.000000, 0.011835) 4 O ( 0.000000, 0.000000, -0.001365) 5 O ( 0.000000, 0.000000, -0.011200) 6 O ( 0.000000, 0.000000, 0.000375) 7 O ( 0.000000, 0.000000, 0.000367) 8 O ( 0.000000, 0.000000, 0.033179) 9 O ( 0.000000, 0.000000, 0.003305) 10 O ( 0.000000, 0.000000, 0.001935) 11 O ( 0.000000, 0.000000, 0.001972) 12 O ( 0.000000, 0.000000, -0.004177) 13 O ( 0.000000, 0.000000, 0.016526) 14 O ( 0.000000, 0.000000, 0.016588) 15 O ( 0.000000, 0.000000, 0.004321) 16 O ( 0.000000, 0.000000, 0.015068) 17 O ( 0.000000, 0.000000, 0.015066) 18 O ( 0.000000, 0.000000, -0.003302) 19 O ( 0.000000, 0.000000, -0.007203) 20 O ( 0.000000, 0.000000, 0.001014) 21 O ( 0.000000, 0.000000, 0.001009) 22 O ( 0.000000, 0.000000, 0.086813) 23 O ( 0.000000, 0.000000, 0.055781) 24 O ( 0.000000, 0.000000, -0.000731) 25 O ( 0.000000, 0.000000, -0.000704) 26 O ( 0.000000, 0.000000, -0.168410) 27 O ( 0.000000, 0.000000, 0.049465) 28 O ( 0.000000, 0.000000, 0.049688) 29 O ( 0.000000, 0.000000, 0.016504) 30 O ( 0.000000, 0.000000, 0.004741) 31 O ( 0.000000, 0.000000, 0.011885) 32 O ( 0.000000, 0.000000, 0.011888) 33 O ( 0.000000, 0.000000, -0.003481) 34 O ( 0.000000, 0.000000, -0.007217) 35 O ( 0.000000, 0.000000, 0.000420) 36 O ( 0.000000, 0.000000, 0.000411) 37 O ( 0.000000, 0.000000, 0.086556) 38 O ( 0.000000, 0.000000, 0.055729) 39 O ( 0.000000, 0.000000, 0.001934) 40 O ( 0.000000, 0.000000, 0.001985) 41 O ( 0.000000, 0.000000, -0.170475) 42 O ( 0.000000, 0.000000, 0.016577) 43 O ( 0.000000, 0.000000, 0.016582) 44 O ( 0.000000, 0.000000, -0.007383) 45 O ( 0.000000, 0.000000, -0.004026) 46 O ( 0.000000, 0.000000, -0.008155) 47 Ru ( 0.000000, 0.000000, 0.130271) 48 Ru ( 0.000000, 0.000000, 0.001384) 49 Ru ( 0.000000, 0.000000, -0.024572) 50 Ru ( 0.000000, 0.000000, -0.028961) 51 Ru ( 0.000000, 0.000000, 0.089389) 52 Ru ( 0.000000, 0.000000, 0.068774) 53 Ru ( 0.000000, 0.000000, 0.235608) 54 Ru ( 0.000000, 0.000000, -0.439213) 55 Ru ( 0.000000, 0.000000, 0.206340) 56 Ru ( 0.000000, 0.000000, -0.059154) 57 Ru ( 0.000000, 0.000000, 0.017310) 58 Ru ( 0.000000, 0.000000, -0.018802) 59 Ru ( 0.000000, 0.000000, 0.096029) 60 Ru ( 0.000000, 0.000000, -0.129142) 61 Ru ( 0.000000, 0.000000, 0.209043) 62 Ru ( 0.000000, 0.000000, -0.026718) 63 Ru ( 0.000000, 0.000000, 0.018171) 64 Ru ( 0.000000, 0.000000, -0.029576) 65 Ru ( 0.000000, 0.000000, 0.096928) 66 Ru ( 0.000000, 0.000000, 0.067312) 67 Ru ( 0.000000, 0.000000, -0.448149) 68 Ni ( 0.000000, 0.000000, 0.753692) 69 Ni ( 0.000000, 0.000000, 0.755062) 70 O ( 0.000000, 0.000000, 0.016462) 71 Ni ( 0.000000, 0.000000, 0.954150) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.622049 Potential: -533.032937 External: +0.000000 XC: -380.704302 Entropy (-ST): -0.447535 Local: +23.219316 -------------------------- Free energy: -508.343409 Extrapolated: -508.119642 Dipole-layer corrected work functions: 5.696640, 6.167630 eV Spin contamination: 1.982580 electrons Fermi level: -5.93214 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01533 0.28026 -5.94051 0.18059 0 335 -6.00798 0.27336 -5.90332 0.11993 0 336 -5.96191 0.21487 -5.88266 0.09033 0 337 -5.91557 0.13932 -5.84926 0.05336 1 334 -6.03426 0.29507 -5.90565 0.12352 1 335 -5.98807 0.25125 -5.88507 0.09355 1 336 -5.97639 0.23596 -5.83182 0.03951 1 337 -5.92105 0.14827 -5.80789 0.02564 No gap Forces in eV/Ang: 0 O 0.00000 -0.00069 -0.30964 1 O 0.00009 0.00162 0.46707 2 O -0.46533 0.00815 -0.68334 3 O 0.46530 0.00808 -0.68334 4 O -0.00042 -0.00033 0.07060 5 O 0.00032 -0.00309 0.40894 6 O 0.02111 0.00050 -0.05133 7 O -0.02117 0.00059 -0.05150 8 O 0.00615 0.00720 -0.13225 9 O 0.00070 -0.00407 -0.09077 10 O -0.03660 0.04097 0.01586 11 O 0.02959 0.03853 0.01596 12 O -0.00035 0.00023 -0.06057 13 O 0.01148 0.02067 0.03112 14 O 0.00002 -0.01007 -0.33625 15 O 0.00008 0.00289 0.50279 16 O -0.44701 0.00022 -0.68434 17 O 0.44700 0.00024 -0.68440 18 O -0.00005 -0.12026 0.08359 19 O 0.00036 -0.01013 0.67358 20 O 0.00101 -0.00068 -0.03267 21 O -0.00109 -0.00069 -0.03268 22 O -0.00019 0.01309 0.01950 23 O 0.00063 0.05921 0.03933 24 O 0.04274 -0.00007 0.00906 25 O -0.04801 0.00056 0.00564 26 O -0.00237 -0.04135 0.02971 27 O -0.01670 -0.00866 0.02219 28 O 0.02082 -0.00159 0.01352 29 O 0.00004 0.00852 -0.33483 30 O 0.00008 -0.00206 0.50363 31 O -0.46402 -0.00842 -0.68281 32 O 0.46397 -0.00839 -0.68283 33 O -0.00013 0.11500 0.08148 34 O 0.00014 0.00169 0.67632 35 O 0.02131 -0.00145 -0.05099 36 O -0.02134 -0.00151 -0.05114 37 O 0.00022 -0.00931 0.02054 38 O 0.00012 -0.05999 0.05566 39 O -0.03160 -0.03070 0.01754 40 O 0.02671 -0.03040 0.01735 41 O -0.00341 0.04160 0.01993 42 O 0.02170 -0.02849 0.02455 43 O -0.00991 -0.01775 0.02410 44 O 0.00003 -0.00046 1.39659 45 O 0.00007 0.00174 1.36381 46 O 0.00012 -0.00094 1.36426 47 Ru 0.00004 -0.00004 1.70218 48 Ru -0.00007 0.03542 -2.36978 49 Ru -0.00021 -0.00109 -0.00148 50 Ru -0.00018 -0.02712 -0.30382 51 Ru -0.00036 0.00285 0.02113 52 Ru -0.00052 -0.03733 0.03815 53 Ru -0.00108 -0.00121 0.04000 54 Ru 0.00090 0.00998 -0.01334 55 Ru 0.00006 -0.02381 1.68237 56 Ru -0.00018 -0.00033 -2.34475 57 Ru -0.00013 -0.01158 -0.02182 58 Ru -0.00014 0.00097 -0.26444 59 Ru -0.00080 0.02860 0.02710 60 Ru -0.00042 0.00216 0.03926 61 Ru 0.00005 0.02392 1.68070 62 Ru -0.00007 -0.03597 -2.37205 63 Ru -0.00011 0.00801 -0.02191 64 Ru -0.00014 0.02942 -0.30354 65 Ru -0.00043 -0.02725 0.02735 66 Ru -0.00044 0.03574 0.04004 67 Ru 0.00090 -0.01005 -0.01709 68 Ni 0.00002 0.00081 0.00949 69 Ni 0.00030 0.00269 0.01117 70 O -0.01099 0.00230 0.02813 71 Ni -0.00157 -0.00248 0.03568 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197544 -0.000532 20.158811 ( 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 -0.000053 0.000169 23.381029 ( 0.0000, 0.0000, 0.0000) 9 O 3.197337 -0.001701 22.625140 ( 0.0000, 0.0000, 0.0000) 10 O 1.233137 1.550459 21.420847 ( 0.0000, 0.0000, 0.0000) 11 O 5.160520 1.549936 21.420416 ( 0.0000, 0.0000, 0.0000) 12 O -0.001570 -0.000507 25.802151 ( 0.0000, 0.0000, 0.0000) 13 O 4.409932 1.559230 24.725042 ( 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 3.197636 3.089373 20.172978 ( 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 -0.002184 3.066219 23.383315 ( 0.0000, 0.0000, 0.0000) 23 O 3.197480 3.124808 22.611660 ( 0.0000, 0.0000, 0.0000) 24 O 1.249962 4.661352 21.430286 ( 0.0000, 0.0000, 0.0000) 25 O 5.144073 4.661344 21.429196 ( 0.0000, 0.0000, 0.0000) 26 O -0.004841 2.982486 25.933932 ( 0.0000, 0.0000, 0.0000) 27 O 4.394626 4.660988 24.874937 ( 0.0000, 0.0000, 0.0000) 28 O 1.997173 4.662191 24.873074 ( 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 3.197618 6.233617 20.172595 ( 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 -0.002266 6.257977 23.383907 ( 0.0000, 0.0000, 0.0000) 38 O 3.197500 6.199617 22.613537 ( 0.0000, 0.0000, 0.0000) 39 O 1.233821 7.775820 21.420853 ( 0.0000, 0.0000, 0.0000) 40 O 5.160088 7.775995 21.420413 ( 0.0000, 0.0000, 0.0000) 41 O -0.003988 6.343686 25.931887 ( 0.0000, 0.0000, 0.0000) 42 O 4.411147 7.763749 24.724504 ( 0.0000, 0.0000, 0.0000) 43 O 1.983132 7.764763 24.724385 ( 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 -0.000304 -0.000817 21.451679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197523 1.566154 21.400280 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196271 -0.000634 24.510696 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001664 1.615277 24.783394 ( 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 -0.000403 3.099490 21.461209 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197507 4.662264 21.431200 ( 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 -0.000460 6.224557 21.461284 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197507 7.758576 21.400317 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001813 7.708728 24.784090 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195569 6.140166 24.569832 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195827 3.185696 24.570443 ( 0.0000, 0.0000, 1.1000) 70 O 1.982536 1.556328 24.723914 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002512 4.662530 24.718510 ( 0.0000, 0.0000, 1.1000) 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 11:51:55 -2.06 +inf -510.804646 3 1 +2.6239 iter: 2 11:52:54 -1.87 -1.90 -540.132777 3 1 +1.1008 iter: 3 11:53:54 -2.13 -1.40 -508.163824 4 1 +2.4226 iter: 4 11:54:53 -3.01 -2.57 -508.110818 2 1 +2.4399 iter: 5 11:55:52 -3.50 -2.77 -508.087441 2 1 +2.4611 iter: 6 11:56:52 -3.87 -2.97 -508.082285 2 1 +2.4859 iter: 7 11:57:51 -4.22 -3.06 -508.089330 2 1 +2.3838 iter: 8 11:58:50 -4.64 -2.97 -508.082096 2 1 +2.4339 iter: 9 11:59:49 -4.44 -3.06 -508.077523 2 1 +2.3931 iter: 10 12:00:49 -4.36 -3.21 -508.079145 2 1 +2.3126 iter: 11 12:01:48 -4.50 -3.29 -508.081137 2 1 +2.3900 iter: 12 12:02:47 -4.99 -3.12 -508.074949 2 1 +2.4803 iter: 13 12:03:47 -4.87 -3.36 -508.076747 2 1 +2.4016 iter: 14 12:04:45 -4.68 -3.47 -508.077031 2 1 +2.4224 iter: 15 12:05:45 -4.75 -3.50 -508.078803 2 1 +2.4287 iter: 16 12:06:44 -4.84 -3.49 -508.085994 2 1 +2.4287 iter: 17 12:07:42 -4.86 -3.09 -508.078876 2 1 +2.3917 iter: 18 12:08:42 -5.16 -3.65 -508.080145 2 1 +2.3364 iter: 19 12:09:41 -5.16 -3.72 -508.078188 2 1 +2.4080 iter: 20 12:10:40 -5.45 -3.82 -508.080527 2 1 +2.3125 iter: 21 12:11:39 -4.90 -3.84 -508.075410 2 1 +2.6551 iter: 22 12:12:39 -5.38 -3.89 -508.075817 1 1 +2.7078 iter: 23 12:13:37 -5.66 -3.88 -508.076807 2 1 +2.7306 iter: 24 12:14:36 -6.48 -3.85 -508.076512 2 1 +2.7148 iter: 25 12:15:36 -6.12 -3.92 -508.077079 2 1 +2.7212 iter: 26 12:16:35 -5.97 -3.97 -508.076312 2 1 +2.7204 iter: 27 12:17:34 -5.84 -3.92 -508.076068 2 1 +2.7563 iter: 28 12:18:34 -6.05 -4.07 -508.076670 2 1 +2.7906 Converged after 28 iterations. Dipole moment: (-58.477875, -44.139099, -0.145047) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.745101) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009548) 1 O ( 0.000000, 0.000000, 0.006351) 2 O ( 0.000000, 0.000000, 0.009316) 3 O ( 0.000000, 0.000000, 0.009317) 4 O ( 0.000000, 0.000000, -0.000165) 5 O ( 0.000000, 0.000000, -0.009704) 6 O ( 0.000000, 0.000000, 0.000272) 7 O ( 0.000000, 0.000000, 0.000267) 8 O ( 0.000000, 0.000000, 0.030876) 9 O ( 0.000000, 0.000000, 0.001937) 10 O ( 0.000000, 0.000000, 0.001683) 11 O ( 0.000000, 0.000000, 0.001731) 12 O ( 0.000000, 0.000000, 0.004353) 13 O ( 0.000000, 0.000000, 0.011902) 14 O ( 0.000000, 0.000000, 0.014766) 15 O ( 0.000000, 0.000000, 0.004047) 16 O ( 0.000000, 0.000000, 0.011872) 17 O ( 0.000000, 0.000000, 0.011871) 18 O ( 0.000000, 0.000000, -0.002016) 19 O ( 0.000000, 0.000000, -0.005911) 20 O ( 0.000000, 0.000000, 0.000621) 21 O ( 0.000000, 0.000000, 0.000614) 22 O ( 0.000000, 0.000000, 0.088004) 23 O ( 0.000000, 0.000000, 0.056439) 24 O ( 0.000000, 0.000000, -0.001022) 25 O ( 0.000000, 0.000000, -0.001031) 26 O ( 0.000000, 0.000000, -0.159844) 27 O ( 0.000000, 0.000000, 0.049775) 28 O ( 0.000000, 0.000000, 0.049879) 29 O ( 0.000000, 0.000000, 0.014607) 30 O ( 0.000000, 0.000000, 0.004942) 31 O ( 0.000000, 0.000000, 0.009390) 32 O ( 0.000000, 0.000000, 0.009395) 33 O ( 0.000000, 0.000000, -0.002513) 34 O ( 0.000000, 0.000000, -0.006024) 35 O ( 0.000000, 0.000000, 0.000364) 36 O ( 0.000000, 0.000000, 0.000360) 37 O ( 0.000000, 0.000000, 0.088108) 38 O ( 0.000000, 0.000000, 0.057203) 39 O ( 0.000000, 0.000000, 0.001724) 40 O ( 0.000000, 0.000000, 0.001780) 41 O ( 0.000000, 0.000000, -0.159484) 42 O ( 0.000000, 0.000000, 0.012020) 43 O ( 0.000000, 0.000000, 0.012391) 44 O ( 0.000000, 0.000000, -0.002860) 45 O ( 0.000000, 0.000000, 0.001974) 46 O ( 0.000000, 0.000000, -0.006368) 47 Ru ( 0.000000, 0.000000, 0.104669) 48 Ru ( 0.000000, 0.000000, 0.035530) 49 Ru ( 0.000000, 0.000000, -0.025909) 50 Ru ( 0.000000, 0.000000, -0.023286) 51 Ru ( 0.000000, 0.000000, 0.085360) 52 Ru ( 0.000000, 0.000000, 0.074192) 53 Ru ( 0.000000, 0.000000, 0.154354) 54 Ru ( 0.000000, 0.000000, -0.405836) 55 Ru ( 0.000000, 0.000000, 0.161992) 56 Ru ( 0.000000, 0.000000, -0.043384) 57 Ru ( 0.000000, 0.000000, 0.010451) 58 Ru ( 0.000000, 0.000000, -0.007737) 59 Ru ( 0.000000, 0.000000, 0.086195) 60 Ru ( 0.000000, 0.000000, -0.120630) 61 Ru ( 0.000000, 0.000000, 0.166240) 62 Ru ( 0.000000, 0.000000, -0.021167) 63 Ru ( 0.000000, 0.000000, 0.012432) 64 Ru ( 0.000000, 0.000000, -0.023849) 65 Ru ( 0.000000, 0.000000, 0.087286) 66 Ru ( 0.000000, 0.000000, 0.073152) 67 Ru ( 0.000000, 0.000000, -0.406358) 68 Ni ( 0.000000, 0.000000, 0.753749) 69 Ni ( 0.000000, 0.000000, 0.751618) 70 O ( 0.000000, 0.000000, 0.012167) 71 Ni ( 0.000000, 0.000000, 0.973177) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.505807 Potential: -533.691054 External: +0.000000 XC: -380.853867 Entropy (-ST): -0.448017 Local: +23.186453 -------------------------- Free energy: -508.300678 Extrapolated: -508.076670 Dipole-layer corrected work functions: 5.696761, 6.136821 eV Spin contamination: 1.791323 electrons Fermi level: -5.91679 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99947 0.27979 -5.91359 0.16133 0 335 -5.98812 0.26879 -5.89068 0.12411 0 336 -5.94306 0.20947 -5.85702 0.07744 0 337 -5.89856 0.13662 -5.82889 0.04901 1 334 -6.02099 0.29645 -5.88807 0.12008 1 335 -5.97345 0.25214 -5.87659 0.10305 1 336 -5.95846 0.23236 -5.80968 0.03502 1 337 -5.91085 0.15677 -5.79387 0.02627 Gap: 0.029 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 -0.00045 -0.31875 1 O 0.00009 0.00273 0.47264 2 O -0.46671 0.00696 -0.68628 3 O 0.46671 0.00694 -0.68627 4 O -0.00168 0.00272 -0.32513 5 O -0.00041 -0.00247 0.42592 6 O 0.01206 -0.00656 -0.04666 7 O -0.01204 -0.00640 -0.04689 8 O -0.00664 -0.00653 0.25622 9 O 0.00016 0.02081 0.50276 10 O 0.16154 -0.06060 -0.04064 11 O -0.14542 -0.05740 -0.04143 12 O -0.00140 -0.00688 0.04393 13 O -0.07782 -0.05447 -0.06446 14 O 0.00001 -0.00494 -0.34806 15 O 0.00011 -0.00440 0.51072 16 O -0.44882 0.00053 -0.68889 17 O 0.44878 0.00054 -0.68898 18 O -0.00208 0.31555 -0.41286 19 O 0.00005 -0.00547 0.67625 20 O -0.02512 -0.00121 0.01517 21 O 0.02516 -0.00129 0.01532 22 O 0.00354 -0.02120 0.00057 23 O -0.00326 -0.05900 -0.06236 24 O -0.16690 -0.00197 -0.04383 25 O 0.17519 -0.00145 -0.03731 26 O 0.01051 0.10328 0.21556 27 O 0.07778 0.02732 0.06784 28 O -0.09873 0.01091 0.07520 29 O 0.00001 0.00272 -0.34559 30 O 0.00011 0.00408 0.51152 31 O -0.46407 -0.00745 -0.68524 32 O 0.46411 -0.00743 -0.68526 33 O -0.00233 -0.29842 -0.40788 34 O 0.00005 -0.00141 0.68309 35 O 0.01230 0.00527 -0.04629 36 O -0.01229 0.00508 -0.04654 37 O 0.00513 0.02380 -0.02033 38 O -0.00199 0.05571 -0.10297 39 O 0.14931 0.03468 -0.03866 40 O -0.13625 0.03408 -0.03992 41 O 0.00607 -0.15173 0.28792 42 O -0.08649 0.07320 -0.05706 43 O 0.06270 0.05812 -0.05042 44 O 0.00008 0.00091 1.40977 45 O 0.00008 -0.00294 1.36792 46 O 0.00013 0.00279 1.37267 47 Ru 0.00002 0.00088 1.69635 48 Ru -0.00014 0.04274 -2.35003 49 Ru -0.00021 -0.00121 0.14660 50 Ru -0.00002 -0.02849 -0.30330 51 Ru -0.00780 0.01656 -0.10284 52 Ru -0.00857 -0.05817 0.27917 53 Ru 0.01787 -0.02808 -0.17908 54 Ru 0.00049 -0.04001 -0.19963 55 Ru 0.00002 -0.02126 1.68806 56 Ru -0.00011 -0.00247 -2.32840 57 Ru -0.00005 -0.06088 0.08983 58 Ru -0.00036 0.00017 -0.28694 59 Ru -0.01019 0.20613 0.06624 60 Ru -0.00508 0.00183 0.12008 61 Ru 0.00002 0.02041 1.68509 62 Ru -0.00026 -0.04121 -2.34867 63 Ru -0.00006 0.05411 0.08874 64 Ru 0.00011 0.03184 -0.30289 65 Ru -0.00692 -0.18080 0.06669 66 Ru -0.00651 0.03202 0.27921 67 Ru 0.01167 0.09324 -0.24832 68 Ni 0.01433 0.04630 0.05849 69 Ni 0.00328 -0.08831 0.03656 70 O 0.06840 -0.03119 -0.05384 71 Ni 0.00395 -0.01470 -0.06512 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197554 -0.000468 20.145788 ( 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 -0.000895 -0.000647 23.395107 ( 0.0000, 0.0000, 0.0000) 9 O 3.197281 -0.001079 22.641715 ( 0.0000, 0.0000, 0.0000) 10 O 1.238987 1.546045 21.418085 ( 0.0000, 0.0000, 0.0000) 11 O 5.155518 1.545865 21.417691 ( 0.0000, 0.0000, 0.0000) 12 O -0.001214 -0.000514 25.807779 ( 0.0000, 0.0000, 0.0000) 13 O 4.408248 1.556152 24.718045 ( 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 3.197603 3.106412 20.160278 ( 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 3.063192 23.381250 ( 0.0000, 0.0000, 0.0000) 23 O 3.197329 3.119154 22.606485 ( 0.0000, 0.0000, 0.0000) 24 O 1.242954 4.661368 21.428835 ( 0.0000, 0.0000, 0.0000) 25 O 5.151626 4.661293 21.428167 ( 0.0000, 0.0000, 0.0000) 26 O -0.004183 2.986879 25.936197 ( 0.0000, 0.0000, 0.0000) 27 O 4.399171 4.661974 24.872789 ( 0.0000, 0.0000, 0.0000) 28 O 1.991918 4.662280 24.871661 ( 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 3.197601 6.217517 20.160029 ( 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 -0.002195 6.260645 23.381499 ( 0.0000, 0.0000, 0.0000) 38 O 3.197403 6.205132 22.606472 ( 0.0000, 0.0000, 0.0000) 39 O 1.239051 7.778744 21.417886 ( 0.0000, 0.0000, 0.0000) 40 O 5.155474 7.778869 21.417529 ( 0.0000, 0.0000, 0.0000) 41 O -0.003405 6.338782 25.936248 ( 0.0000, 0.0000, 0.0000) 42 O 4.408244 7.767488 24.718553 ( 0.0000, 0.0000, 0.0000) 43 O 1.984571 7.767300 24.718040 ( 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 -0.000327 -0.000874 21.449617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197478 1.564085 21.401991 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196171 -0.000834 24.509033 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001588 1.613489 24.780177 ( 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 -0.000324 3.101073 21.461242 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197434 4.662169 21.429846 ( 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 -0.000395 6.222810 21.461376 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197428 7.760440 21.401707 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001593 7.711254 24.780745 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195750 6.141907 24.568522 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195806 3.182801 24.568665 ( 0.0000, 0.0000, 1.1000) 70 O 1.984162 1.555682 24.717526 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002217 4.662576 24.711167 ( 0.0000, 0.0000, 1.1000) 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 12:20:47 -2.32 +inf -508.233936 3 1 +2.7961 iter: 2 12:21:46 -3.05 -2.60 -508.680569 4 1 +2.1383 iter: 3 12:22:45 -3.50 -2.24 -508.156500 3 1 +2.8270 iter: 4 12:23:45 -4.06 -2.78 -508.130824 2 1 +2.8449 iter: 5 12:24:44 -4.30 -3.06 -508.129524 2 1 +2.9344 iter: 6 12:25:44 -4.66 -3.16 -508.127865 2 1 +2.9345 iter: 7 12:26:43 -4.73 -3.10 -508.131165 2 1 +3.0146 iter: 8 12:27:42 -4.70 -3.13 -508.126164 2 1 +2.9887 iter: 9 12:28:42 -4.78 -3.27 -508.127759 2 1 +3.0698 iter: 10 12:29:41 -4.89 -3.30 -508.123998 2 1 +3.0084 iter: 11 12:30:40 -5.13 -3.29 -508.127852 2 1 +3.1008 iter: 12 12:31:40 -4.81 -3.33 -508.124226 2 1 +3.0777 iter: 13 12:32:40 -4.68 -3.54 -508.123910 2 1 +3.0955 iter: 14 12:33:39 -4.93 -3.56 -508.127428 2 1 +3.2267 iter: 15 12:34:38 -4.55 -3.66 -508.120525 2 1 +2.7645 iter: 16 12:35:37 -4.44 -3.36 -508.115692 2 1 +2.6756 iter: 17 12:36:36 -5.31 -3.63 -508.117426 2 1 +2.8130 iter: 18 12:37:36 -5.12 -3.69 -508.114302 2 1 +2.5318 iter: 19 12:38:35 -5.20 -3.70 -508.114648 2 1 +2.4932 iter: 20 12:39:34 -5.47 -3.72 -508.116031 2 1 +2.5295 iter: 21 12:40:34 -6.07 -3.69 -508.115090 2 1 +2.5457 iter: 22 12:41:33 -5.72 -3.70 -508.116474 2 1 +2.5947 iter: 23 12:42:33 -5.46 -3.86 -508.114662 2 1 +2.5228 iter: 24 12:43:32 -5.52 -3.91 -508.114540 2 1 +2.5294 iter: 25 12:44:31 -5.58 -3.95 -508.115283 2 1 +2.5700 iter: 26 12:45:31 -5.81 -3.90 -508.115494 2 1 +2.6218 iter: 27 12:46:30 -6.73 -3.97 -508.115428 2 1 +2.6069 iter: 28 12:47:30 -6.56 -4.00 -508.115147 2 1 +2.5682 Converged after 28 iterations. Dipole moment: (-58.555653, -44.112963, -0.154447) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.509440) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009304) 1 O ( 0.000000, 0.000000, 0.006237) 2 O ( 0.000000, 0.000000, 0.008726) 3 O ( 0.000000, 0.000000, 0.008727) 4 O ( 0.000000, 0.000000, -0.001392) 5 O ( 0.000000, 0.000000, -0.009590) 6 O ( 0.000000, 0.000000, 0.000193) 7 O ( 0.000000, 0.000000, 0.000186) 8 O ( 0.000000, 0.000000, 0.033267) 9 O ( 0.000000, 0.000000, -0.000289) 10 O ( 0.000000, 0.000000, 0.001816) 11 O ( 0.000000, 0.000000, 0.001863) 12 O ( 0.000000, 0.000000, -0.000561) 13 O ( 0.000000, 0.000000, 0.008685) 14 O ( 0.000000, 0.000000, 0.014258) 15 O ( 0.000000, 0.000000, 0.003578) 16 O ( 0.000000, 0.000000, 0.011492) 17 O ( 0.000000, 0.000000, 0.011489) 18 O ( 0.000000, 0.000000, -0.003215) 19 O ( 0.000000, 0.000000, -0.005909) 20 O ( 0.000000, 0.000000, 0.000707) 21 O ( 0.000000, 0.000000, 0.000701) 22 O ( 0.000000, 0.000000, 0.086125) 23 O ( 0.000000, 0.000000, 0.056380) 24 O ( 0.000000, 0.000000, -0.000973) 25 O ( 0.000000, 0.000000, -0.000954) 26 O ( 0.000000, 0.000000, -0.169368) 27 O ( 0.000000, 0.000000, 0.049283) 28 O ( 0.000000, 0.000000, 0.049479) 29 O ( 0.000000, 0.000000, 0.014284) 30 O ( 0.000000, 0.000000, 0.003748) 31 O ( 0.000000, 0.000000, 0.008828) 32 O ( 0.000000, 0.000000, 0.008831) 33 O ( 0.000000, 0.000000, -0.003338) 34 O ( 0.000000, 0.000000, -0.005905) 35 O ( 0.000000, 0.000000, 0.000245) 36 O ( 0.000000, 0.000000, 0.000237) 37 O ( 0.000000, 0.000000, 0.085950) 38 O ( 0.000000, 0.000000, 0.056423) 39 O ( 0.000000, 0.000000, 0.001829) 40 O ( 0.000000, 0.000000, 0.001886) 41 O ( 0.000000, 0.000000, -0.171079) 42 O ( 0.000000, 0.000000, 0.008755) 43 O ( 0.000000, 0.000000, 0.008879) 44 O ( 0.000000, 0.000000, -0.004131) 45 O ( 0.000000, 0.000000, -0.002668) 46 O ( 0.000000, 0.000000, -0.004364) 47 Ru ( 0.000000, 0.000000, 0.099221) 48 Ru ( 0.000000, 0.000000, 0.006397) 49 Ru ( 0.000000, 0.000000, -0.031697) 50 Ru ( 0.000000, 0.000000, -0.023952) 51 Ru ( 0.000000, 0.000000, 0.094842) 52 Ru ( 0.000000, 0.000000, 0.077332) 53 Ru ( 0.000000, 0.000000, 0.098457) 54 Ru ( 0.000000, 0.000000, -0.427099) 55 Ru ( 0.000000, 0.000000, 0.154749) 56 Ru ( 0.000000, 0.000000, -0.047014) 57 Ru ( 0.000000, 0.000000, 0.007783) 58 Ru ( 0.000000, 0.000000, -0.005246) 59 Ru ( 0.000000, 0.000000, 0.087141) 60 Ru ( 0.000000, 0.000000, -0.130118) 61 Ru ( 0.000000, 0.000000, 0.158139) 62 Ru ( 0.000000, 0.000000, -0.004244) 63 Ru ( 0.000000, 0.000000, 0.009681) 64 Ru ( 0.000000, 0.000000, -0.024656) 65 Ru ( 0.000000, 0.000000, 0.088331) 66 Ru ( 0.000000, 0.000000, 0.076400) 67 Ru ( 0.000000, 0.000000, -0.434128) 68 Ni ( 0.000000, 0.000000, 0.753119) 69 Ni ( 0.000000, 0.000000, 0.755255) 70 O ( 0.000000, 0.000000, 0.008765) 71 Ni ( 0.000000, 0.000000, 0.964574) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.573304 Potential: -532.989150 External: +0.000000 XC: -380.672268 Entropy (-ST): -0.449390 Local: +23.197662 -------------------------- Free energy: -508.339843 Extrapolated: -508.115147 Dipole-layer corrected work functions: 5.695975, 6.164554 eV Spin contamination: 1.892408 electrons Fermi level: -5.93026 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00941 0.27654 -5.93818 0.17983 0 335 -6.00072 0.26788 -5.90649 0.12777 0 336 -5.94728 0.19476 -5.87981 0.08905 0 337 -5.91306 0.13827 -5.84692 0.05295 1 334 -6.03147 0.29443 -5.90475 0.12505 1 335 -5.98343 0.24777 -5.89285 0.10707 1 336 -5.96870 0.22774 -5.83036 0.03980 1 337 -5.91613 0.14327 -5.81161 0.02842 No gap Forces in eV/Ang: 0 O -0.00006 -0.00036 -0.31382 1 O 0.00006 -0.00226 0.45838 2 O -0.46758 0.00734 -0.68514 3 O 0.46756 0.00729 -0.68515 4 O -0.00039 -0.00129 -0.18305 5 O 0.00015 -0.00279 0.43775 6 O 0.01791 -0.00190 -0.05721 7 O -0.01796 -0.00180 -0.05743 8 O 0.00019 -0.00992 0.15102 9 O -0.00083 0.00719 0.22351 10 O 0.09347 -0.04827 -0.02707 11 O -0.07802 -0.04409 -0.02585 12 O 0.00194 -0.00320 0.06884 13 O -0.05572 -0.03489 -0.03160 14 O -0.00000 -0.00966 -0.34421 15 O 0.00006 0.00495 0.49109 16 O -0.44943 -0.00079 -0.68933 17 O 0.44940 -0.00078 -0.68940 18 O -0.00058 0.22877 -0.20464 19 O 0.00047 -0.01319 0.67167 20 O -0.00465 -0.00095 -0.03722 21 O 0.00460 -0.00098 -0.03729 22 O 0.00175 -0.01037 -0.00476 23 O -0.00106 -0.06114 -0.04395 24 O -0.09755 -0.00015 -0.01198 25 O 0.10572 -0.00071 -0.01016 26 O 0.00457 -0.00027 0.05567 27 O 0.05433 0.01923 0.02102 28 O -0.07244 0.00904 0.01692 29 O 0.00003 0.00776 -0.34229 30 O 0.00007 -0.00153 0.48989 31 O -0.46413 -0.00660 -0.68623 32 O 0.46411 -0.00658 -0.68626 33 O -0.00044 -0.20352 -0.19942 34 O 0.00023 0.00429 0.67466 35 O 0.01775 0.00092 -0.05568 36 O -0.01778 0.00084 -0.05589 37 O 0.00147 0.00585 -0.01120 38 O -0.00082 0.05931 -0.06396 39 O 0.08718 0.03061 -0.02789 40 O -0.07474 0.02983 -0.02673 41 O 0.00220 -0.01714 0.08265 42 O -0.06301 0.05050 -0.03112 43 O 0.04238 0.03526 -0.03015 44 O 0.00004 -0.00057 1.40827 45 O 0.00005 0.00084 1.38553 46 O 0.00010 0.00055 1.38107 47 Ru 0.00004 0.00277 1.70202 48 Ru -0.00007 0.03472 -2.36661 49 Ru -0.00010 0.00030 0.04522 50 Ru -0.00012 -0.02259 -0.30523 51 Ru -0.00174 0.00373 -0.00801 52 Ru -0.00178 0.03872 0.03145 53 Ru 0.00469 -0.00932 0.00580 54 Ru -0.00297 0.06746 -0.02683 55 Ru 0.00005 -0.02413 1.68753 56 Ru -0.00014 0.00441 -2.33913 57 Ru 0.00001 -0.03619 0.00948 58 Ru -0.00025 0.00050 -0.28132 59 Ru -0.00418 0.00461 0.01915 60 Ru 0.00032 -0.00381 0.06275 61 Ru 0.00004 0.02140 1.68646 62 Ru -0.00008 -0.03960 -2.37054 63 Ru 0.00003 0.03016 0.00825 64 Ru -0.00009 0.02525 -0.30439 65 Ru -0.00329 0.00149 0.01722 66 Ru -0.00071 -0.03753 0.03790 67 Ru -0.00143 -0.06375 -0.04088 68 Ni 0.00376 0.00502 0.03280 69 Ni 0.00210 -0.01381 0.02612 70 O 0.04981 -0.00895 -0.02616 71 Ni -0.00037 -0.00368 0.01470 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197585 -0.000469 20.127278 ( 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 -0.001717 -0.001824 23.414685 ( 0.0000, 0.0000, 0.0000) 9 O 3.197154 -0.000268 22.656283 ( 0.0000, 0.0000, 0.0000) 10 O 1.246905 1.540067 21.414483 ( 0.0000, 0.0000, 0.0000) 11 O 5.148933 1.540400 21.414172 ( 0.0000, 0.0000, 0.0000) 12 O -0.000661 -0.000565 25.817540 ( 0.0000, 0.0000, 0.0000) 13 O 4.405318 1.551333 24.709298 ( 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 3.197565 3.131152 20.143511 ( 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 -0.001811 3.059081 23.378859 ( 0.0000, 0.0000, 0.0000) 23 O 3.197149 3.111534 22.600133 ( 0.0000, 0.0000, 0.0000) 24 O 1.233269 4.661423 21.427213 ( 0.0000, 0.0000, 0.0000) 25 O 5.162120 4.661232 21.427015 ( 0.0000, 0.0000, 0.0000) 26 O -0.003278 2.992489 25.938112 ( 0.0000, 0.0000, 0.0000) 27 O 4.405299 4.663475 24.870100 ( 0.0000, 0.0000, 0.0000) 28 O 1.984582 4.662588 24.869638 ( 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 3.197599 6.194533 20.143480 ( 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 -0.002113 6.264041 23.378818 ( 0.0000, 0.0000, 0.0000) 38 O 3.197300 6.212598 22.597736 ( 0.0000, 0.0000, 0.0000) 39 O 1.246201 7.782751 21.414041 ( 0.0000, 0.0000, 0.0000) 40 O 5.149319 7.782804 21.413824 ( 0.0000, 0.0000, 0.0000) 41 O -0.002668 6.332846 25.940692 ( 0.0000, 0.0000, 0.0000) 42 O 4.403572 7.773295 24.710920 ( 0.0000, 0.0000, 0.0000) 43 O 1.986911 7.771445 24.709733 ( 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 -0.000312 -0.001014 21.449174 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197506 1.565511 21.399071 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195965 -0.000963 24.502820 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001639 1.612635 24.779952 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000240 3.100130 21.460821 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197456 4.661747 21.429201 ( 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 -0.000350 6.223500 21.460961 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197429 7.759333 21.398694 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001588 7.712542 24.780471 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195856 6.143273 24.567309 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195780 3.180293 24.566941 ( 0.0000, 0.0000, 1.1000) 70 O 1.986838 1.554244 24.709678 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001920 4.662776 24.702684 ( 0.0000, 0.0000, 1.1000) 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 12:49:42 -2.13 +inf -508.509103 3 1 +2.5653 iter: 2 12:50:41 -2.52 -2.27 -512.942048 2 1 +2.4885 iter: 3 12:51:41 -2.83 -1.79 -508.138656 3 1 +2.5986 iter: 4 12:52:40 -3.53 -2.78 -508.119826 3 1 +2.7117 iter: 5 12:53:38 -4.05 -2.92 -508.115104 2 1 +2.8212 iter: 6 12:54:37 -4.21 -3.05 -508.113879 2 1 +2.9660 iter: 7 12:55:37 -4.65 -3.06 -508.111817 2 1 +2.8259 iter: 8 12:56:35 -4.82 -3.09 -508.111320 2 1 +3.0192 iter: 9 12:57:34 -4.73 -3.15 -508.108771 2 1 +2.9546 iter: 10 12:58:33 -4.59 -3.22 -508.109534 2 1 +3.0838 iter: 11 12:59:32 -4.65 -3.28 -508.105154 2 1 +2.8430 iter: 12 13:00:32 -4.57 -3.29 -508.116534 2 1 +2.8571 iter: 13 13:01:31 -4.75 -2.96 -508.104137 2 1 +2.9361 iter: 14 13:02:30 -4.77 -3.52 -508.104552 2 1 +3.0085 iter: 15 13:03:30 -4.83 -3.58 -508.103428 2 1 +2.9407 iter: 16 13:04:29 -5.14 -3.63 -508.104206 2 1 +3.0079 iter: 17 13:05:28 -5.07 -3.56 -508.104748 2 1 +2.8634 iter: 18 13:06:27 -5.08 -3.51 -508.105182 2 1 +2.9308 iter: 19 13:07:26 -5.85 -3.69 -508.104670 2 1 +2.9524 iter: 20 13:08:25 -5.45 -3.79 -508.107354 2 1 +3.0155 iter: 21 13:09:24 -4.85 -3.74 -508.103619 2 1 +2.9729 iter: 22 13:10:23 -5.21 -3.80 -508.106637 2 1 +3.1036 iter: 23 13:11:22 -4.84 -3.68 -508.103416 2 1 +2.9191 iter: 24 13:12:21 -5.17 -3.77 -508.105248 2 1 +3.0524 iter: 25 13:13:21 -4.92 -3.83 -508.101276 2 1 +2.6280 iter: 26 13:14:20 -5.51 -3.93 -508.101768 2 1 +2.6338 iter: 27 13:15:19 -5.51 -3.95 -508.102791 2 1 +2.6567 iter: 28 13:16:19 -6.23 -3.98 -508.102392 2 1 +2.6570 iter: 29 13:17:18 -6.22 -4.02 -508.102846 2 1 +2.6773 Converged after 29 iterations. Dipole moment: (-58.662475, -44.063331, -0.163314) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.647463) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009995) 1 O ( 0.000000, 0.000000, 0.007098) 2 O ( 0.000000, 0.000000, 0.011310) 3 O ( 0.000000, 0.000000, 0.011311) 4 O ( 0.000000, 0.000000, -0.002529) 5 O ( 0.000000, 0.000000, -0.010728) 6 O ( 0.000000, 0.000000, 0.000365) 7 O ( 0.000000, 0.000000, 0.000357) 8 O ( 0.000000, 0.000000, 0.034464) 9 O ( 0.000000, 0.000000, 0.000673) 10 O ( 0.000000, 0.000000, 0.002076) 11 O ( 0.000000, 0.000000, 0.002104) 12 O ( 0.000000, 0.000000, -0.006857) 13 O ( 0.000000, 0.000000, 0.012242) 14 O ( 0.000000, 0.000000, 0.015419) 15 O ( 0.000000, 0.000000, 0.004134) 16 O ( 0.000000, 0.000000, 0.014957) 17 O ( 0.000000, 0.000000, 0.014955) 18 O ( 0.000000, 0.000000, -0.004778) 19 O ( 0.000000, 0.000000, -0.007128) 20 O ( 0.000000, 0.000000, 0.001114) 21 O ( 0.000000, 0.000000, 0.001112) 22 O ( 0.000000, 0.000000, 0.086313) 23 O ( 0.000000, 0.000000, 0.055733) 24 O ( 0.000000, 0.000000, -0.000046) 25 O ( 0.000000, 0.000000, 0.000010) 26 O ( 0.000000, 0.000000, -0.171268) 27 O ( 0.000000, 0.000000, 0.049146) 28 O ( 0.000000, 0.000000, 0.049422) 29 O ( 0.000000, 0.000000, 0.015875) 30 O ( 0.000000, 0.000000, 0.003305) 31 O ( 0.000000, 0.000000, 0.011558) 32 O ( 0.000000, 0.000000, 0.011559) 33 O ( 0.000000, 0.000000, -0.004316) 34 O ( 0.000000, 0.000000, -0.006990) 35 O ( 0.000000, 0.000000, 0.000287) 36 O ( 0.000000, 0.000000, 0.000275) 37 O ( 0.000000, 0.000000, 0.085793) 38 O ( 0.000000, 0.000000, 0.054724) 39 O ( 0.000000, 0.000000, 0.002028) 40 O ( 0.000000, 0.000000, 0.002070) 41 O ( 0.000000, 0.000000, -0.173433) 42 O ( 0.000000, 0.000000, 0.012124) 43 O ( 0.000000, 0.000000, 0.011928) 44 O ( 0.000000, 0.000000, -0.009764) 45 O ( 0.000000, 0.000000, -0.008046) 46 O ( 0.000000, 0.000000, 0.000433) 47 Ru ( 0.000000, 0.000000, 0.122977) 48 Ru ( 0.000000, 0.000000, -0.051949) 49 Ru ( 0.000000, 0.000000, -0.031315) 50 Ru ( 0.000000, 0.000000, -0.029633) 51 Ru ( 0.000000, 0.000000, 0.095250) 52 Ru ( 0.000000, 0.000000, 0.070800) 53 Ru ( 0.000000, 0.000000, 0.154301) 54 Ru ( 0.000000, 0.000000, -0.441616) 55 Ru ( 0.000000, 0.000000, 0.199985) 56 Ru ( 0.000000, 0.000000, -0.034127) 57 Ru ( 0.000000, 0.000000, 0.014787) 58 Ru ( 0.000000, 0.000000, -0.018185) 59 Ru ( 0.000000, 0.000000, 0.104663) 60 Ru ( 0.000000, 0.000000, -0.143320) 61 Ru ( 0.000000, 0.000000, 0.203752) 62 Ru ( 0.000000, 0.000000, 0.009409) 63 Ru ( 0.000000, 0.000000, 0.013685) 64 Ru ( 0.000000, 0.000000, -0.030416) 65 Ru ( 0.000000, 0.000000, 0.104228) 66 Ru ( 0.000000, 0.000000, 0.070374) 67 Ru ( 0.000000, 0.000000, -0.449714) 68 Ni ( 0.000000, 0.000000, 0.762667) 69 Ni ( 0.000000, 0.000000, 0.769841) 70 O ( 0.000000, 0.000000, 0.012031) 71 Ni ( 0.000000, 0.000000, 0.950264) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.976454 Potential: -532.500045 External: +0.000000 XC: -380.593489 Entropy (-ST): -0.447276 Local: +23.237873 -------------------------- Free energy: -508.326484 Extrapolated: -508.102846 Dipole-layer corrected work functions: 5.695352, 6.190832 eV Spin contamination: 2.026857 electrons Fermi level: -5.94309 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02550 0.27955 -5.95769 0.19082 0 335 -6.01762 0.27205 -5.91690 0.12399 0 336 -5.96275 0.19902 -5.90018 0.09924 0 337 -5.92847 0.14248 -5.86104 0.05411 1 334 -6.04696 0.29623 -5.91621 0.12291 1 335 -5.99928 0.25156 -5.89720 0.09513 1 336 -5.98632 0.23453 -5.84512 0.04118 1 337 -5.92933 0.14387 -5.82047 0.02642 No gap Forces in eV/Ang: 0 O 0.00004 -0.00100 -0.31139 1 O 0.00006 -0.00447 0.44728 2 O -0.46699 0.00909 -0.68456 3 O 0.46697 0.00901 -0.68460 4 O 0.00172 -0.00104 0.24563 5 O 0.00067 -0.00313 0.42426 6 O 0.02636 0.00580 -0.05956 7 O -0.02646 0.00582 -0.05983 8 O 0.00723 0.01119 -0.18568 9 O 0.00058 -0.00786 -0.37411 10 O -0.11120 0.05569 0.03027 11 O 0.09392 0.05193 0.02760 12 O -0.00001 0.00372 -0.02029 13 O 0.06156 0.05098 0.06826 14 O 0.00000 -0.01347 -0.33967 15 O 0.00005 0.00968 0.48087 16 O -0.44977 -0.00011 -0.68703 17 O 0.44975 -0.00010 -0.68707 18 O 0.00078 -0.20708 0.23548 19 O 0.00079 -0.02663 0.66760 20 O 0.02702 -0.00009 -0.09307 21 O -0.02717 -0.00003 -0.09334 22 O -0.00301 -0.00566 0.00424 23 O 0.00412 0.09076 0.02261 24 O 0.15448 -0.00251 0.06095 25 O -0.16471 -0.00215 0.05864 26 O -0.00198 -0.12974 -0.08978 27 O -0.07875 -0.01945 -0.01729 28 O 0.11908 -0.00546 -0.01967 29 O 0.00006 0.01282 -0.34014 30 O 0.00004 -0.00506 0.47587 31 O -0.46639 -0.00901 -0.68484 32 O 0.46628 -0.00898 -0.68485 33 O 0.00113 0.19114 0.23697 34 O 0.00026 0.01585 0.66689 35 O 0.02598 -0.00635 -0.06019 36 O -0.02603 -0.00630 -0.06038 37 O -0.00244 0.01175 0.01710 38 O 0.00289 -0.08280 0.04435 39 O -0.10825 -0.03022 0.03076 40 O 0.09326 -0.02984 0.02815 41 O -0.00205 0.14189 -0.12564 42 O 0.08513 -0.06625 0.06093 43 O -0.05724 -0.04889 0.05945 44 O 0.00001 -0.00126 1.41035 45 O 0.00005 0.00189 1.39745 46 O 0.00007 -0.00192 1.39588 47 Ru 0.00007 0.00003 1.70331 48 Ru -0.00004 0.02711 -2.38462 49 Ru -0.00010 0.00210 -0.10937 50 Ru -0.00026 -0.02292 -0.30892 51 Ru 0.00676 -0.01129 0.07892 52 Ru 0.00643 -0.02013 -0.15042 53 Ru -0.01713 0.01574 0.24428 54 Ru -0.00247 0.08954 0.10632 55 Ru 0.00008 -0.02390 1.67750 56 Ru -0.00018 0.00118 -2.34777 57 Ru -0.00011 0.01608 -0.11325 58 Ru -0.00004 0.00200 -0.26699 59 Ru 0.00652 -0.11311 -0.01056 60 Ru 0.00300 0.00598 -0.01983 61 Ru 0.00006 0.02378 1.67653 62 Ru 0.00007 -0.02721 -2.38658 63 Ru -0.00005 -0.01789 -0.11278 64 Ru -0.00031 0.02363 -0.30869 65 Ru 0.00507 0.09783 -0.01352 66 Ru 0.00512 0.03058 -0.14818 67 Ru -0.01096 -0.12205 0.12633 68 Ni -0.01038 -0.02503 -0.00894 69 Ni -0.00066 0.05642 0.00697 70 O -0.04936 0.02530 0.06247 71 Ni -0.00684 0.00548 0.09848 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197578 -0.000492 20.137575 ( 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 -0.001174 -0.001165 23.403797 ( 0.0000, 0.0000, 0.0000) 9 O 3.197213 -0.000693 22.647877 ( 0.0000, 0.0000, 0.0000) 10 O 1.242574 1.543364 21.416501 ( 0.0000, 0.0000, 0.0000) 11 O 5.152543 1.543414 21.416131 ( 0.0000, 0.0000, 0.0000) 12 O -0.000969 -0.000542 25.812478 ( 0.0000, 0.0000, 0.0000) 13 O 4.406856 1.554182 24.714550 ( 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 3.197588 3.117775 20.152586 ( 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 -0.001956 3.061165 23.380239 ( 0.0000, 0.0000, 0.0000) 23 O 3.197273 3.115868 22.603535 ( 0.0000, 0.0000, 0.0000) 24 O 1.238865 4.661372 21.428420 ( 0.0000, 0.0000, 0.0000) 25 O 5.156071 4.661246 21.427949 ( 0.0000, 0.0000, 0.0000) 26 O -0.003764 2.988533 25.937075 ( 0.0000, 0.0000, 0.0000) 27 O 4.401553 4.662689 24.871677 ( 0.0000, 0.0000, 0.0000) 28 O 1.989086 4.662484 24.870794 ( 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 3.197604 6.207037 20.152489 ( 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 -0.002165 6.262361 23.380400 ( 0.0000, 0.0000, 0.0000) 38 O 3.197375 6.208391 22.602451 ( 0.0000, 0.0000, 0.0000) 39 O 1.242268 7.780600 21.416194 ( 0.0000, 0.0000, 0.0000) 40 O 5.152709 7.780693 21.415884 ( 0.0000, 0.0000, 0.0000) 41 O -0.003077 6.336878 25.938243 ( 0.0000, 0.0000, 0.0000) 42 O 4.406179 7.769973 24.715506 ( 0.0000, 0.0000, 0.0000) 43 O 1.985606 7.769055 24.714705 ( 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 -0.000303 -0.000958 21.449783 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197515 1.565341 21.399998 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196045 -0.000894 24.507918 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001679 1.614085 24.780547 ( 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 -0.000307 3.100004 21.460990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197479 4.661943 21.430277 ( 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 -0.000394 6.223783 21.461088 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197461 7.759421 21.399792 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001690 7.710729 24.781046 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195767 6.142238 24.568297 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195814 3.182107 24.568229 ( 0.0000, 0.0000, 1.1000) 70 O 1.985429 1.555193 24.714393 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002146 4.662653 24.708320 ( 0.0000, 0.0000, 1.1000) 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 13:19:30 -2.60 +inf -508.368826 3 1 +2.3601 iter: 2 13:20:30 -2.82 -2.40 -511.419838 3 1 +3.2531 iter: 3 13:21:29 -3.06 -1.81 -508.142453 3 1 +2.6154 iter: 4 13:22:29 -3.85 -2.97 -508.133439 2 1 +2.6216 iter: 5 13:23:28 -4.21 -3.05 -508.127123 2 1 +2.6198 iter: 6 13:24:26 -4.63 -3.25 -508.123474 2 1 +2.6547 iter: 7 13:25:25 -4.91 -3.30 -508.128337 2 1 +2.5872 iter: 8 13:26:24 -5.16 -3.33 -508.125954 2 1 +2.6377 iter: 9 13:27:23 -4.93 -3.42 -508.128215 2 1 +2.6758 iter: 10 13:28:22 -4.95 -3.45 -508.125419 2 1 +2.5894 iter: 11 13:29:21 -4.91 -3.59 -508.125189 2 1 +2.4876 iter: 12 13:30:21 -4.83 -3.59 -508.127871 2 1 +2.7890 iter: 13 13:31:20 -5.18 -3.66 -508.132190 2 1 +2.6993 iter: 14 13:32:19 -4.83 -3.54 -508.125484 2 1 +2.9883 iter: 15 13:33:18 -4.92 -3.60 -508.126938 2 1 +3.1607 iter: 16 13:34:17 -5.27 -3.56 -508.127502 2 1 +2.8980 iter: 17 13:35:17 -5.39 -3.71 -508.130220 2 1 +3.0609 iter: 18 13:36:15 -5.03 -3.71 -508.129094 2 1 +2.7193 iter: 19 13:37:14 -4.97 -3.69 -508.133832 2 1 +2.9050 iter: 20 13:38:14 -4.93 -3.74 -508.131973 2 1 +2.5768 iter: 21 13:39:13 -4.87 -3.76 -508.138975 2 1 +2.7717 iter: 22 13:40:12 -4.65 -3.69 -508.134562 2 1 +2.3492 iter: 23 13:41:11 -4.68 -3.63 -508.143472 2 1 +2.5170 iter: 24 13:42:10 -4.87 -3.63 -508.145459 2 1 +2.1876 iter: 25 13:43:10 -4.80 -3.29 -508.152030 2 1 +2.3069 iter: 26 13:44:09 -5.04 -3.49 -508.152021 2 1 +2.0902 iter: 27 13:45:08 -4.70 -3.53 -508.163366 2 1 +2.3205 iter: 28 13:46:07 -4.78 -3.29 -508.168952 2 1 +2.2305 iter: 29 13:47:06 -4.03 -3.36 -508.202673 2 1 +1.9787 iter: 30 13:48:05 -4.51 -3.23 -508.186928 2 1 +2.0559 iter: 31 13:49:04 -4.64 -3.32 -508.190835 2 1 +2.0677 iter: 32 13:50:04 -4.61 -3.08 -508.180819 2 1 +2.1615 iter: 33 13:51:04 -5.00 -3.32 -508.180948 2 1 +2.1936 iter: 34 13:52:03 -4.61 -3.32 -508.188210 2 1 +2.2891 iter: 35 13:53:02 -4.62 -3.01 -508.178707 2 1 +2.3030 iter: 36 13:54:01 -4.81 -3.42 -508.180927 2 1 +2.4412 iter: 37 13:55:01 -5.26 -3.46 -508.179841 2 1 +2.4298 iter: 38 13:56:00 -5.24 -3.47 -508.181834 2 1 +2.4757 iter: 39 13:56:59 -5.26 -3.44 -508.183272 2 1 +2.5595 iter: 40 13:57:59 -5.38 -3.51 -508.184793 2 1 +2.6099 iter: 41 13:58:58 -5.19 -3.55 -508.188144 2 1 +2.7081 iter: 42 13:59:57 -4.45 -3.57 -508.201694 2 1 +3.0131 iter: 43 14:00:56 -5.36 -3.38 -508.200067 2 1 +2.9649 iter: 44 14:01:55 -4.78 -3.37 -508.205369 2 1 +3.1081 iter: 45 14:02:54 -4.43 -3.38 -508.227879 2 1 +3.0310 iter: 46 14:03:53 -4.64 -2.85 -508.206361 2 1 +3.1411 iter: 47 14:04:53 -5.05 -3.37 -508.202738 2 1 +3.1311 iter: 48 14:05:52 -4.81 -3.43 -508.200879 2 1 +3.1168 iter: 49 14:06:57 -4.77 -3.46 -508.200863 2 1 +3.0641 iter: 50 14:07:55 -5.20 -3.36 -508.205424 2 1 +3.1216 iter: 51 14:08:55 -5.05 -3.15 -508.198311 2 1 +3.0583 iter: 52 14:09:54 -5.17 -3.57 -508.197592 2 1 +3.0513 iter: 53 14:10:53 -5.17 -3.61 -508.196929 2 1 +3.0244 iter: 54 14:11:52 -5.58 -3.77 -508.197665 2 1 +3.0502 iter: 55 14:12:51 -5.65 -3.51 -508.196585 2 1 +3.0312 iter: 56 14:13:51 -5.79 -3.83 -508.196532 2 1 +3.0409 iter: 57 14:14:50 -5.80 -3.82 -508.196354 2 1 +3.0450 iter: 58 14:15:50 -5.82 -3.89 -508.196314 2 1 +3.0441 iter: 59 14:16:49 -5.89 -3.94 -508.196562 2 1 +3.0274 iter: 60 14:17:48 -5.99 -3.75 -508.196267 2 1 +3.0430 iter: 61 14:18:47 -6.38 -3.95 -508.196194 2 1 +3.0407 iter: 62 14:19:46 -6.64 -3.95 -508.196509 2 1 +3.0535 iter: 63 14:20:45 -6.11 -3.90 -508.196197 2 1 +3.0140 iter: 64 14:21:44 -5.65 -3.76 -508.196960 2 1 +3.0747 iter: 65 14:22:44 -5.70 -3.97 -508.196420 2 1 +3.0453 iter: 66 14:23:43 -6.32 -3.96 -508.196718 2 1 +3.0685 iter: 67 14:24:42 -6.19 -4.02 -508.196975 2 1 +3.0731 Converged after 67 iterations. Dipole moment: (-58.605028, -44.115820, -0.171601) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.073288) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012046) 1 O ( 0.000000, 0.000000, 0.010107) 2 O ( 0.000000, 0.000000, 0.021502) 3 O ( 0.000000, 0.000000, 0.021505) 4 O ( 0.000000, 0.000000, -0.004616) 5 O ( 0.000000, 0.000000, -0.014082) 6 O ( 0.000000, 0.000000, 0.001454) 7 O ( 0.000000, 0.000000, 0.001447) 8 O ( 0.000000, 0.000000, 0.036089) 9 O ( 0.000000, 0.000000, 0.009972) 10 O ( 0.000000, 0.000000, 0.000956) 11 O ( 0.000000, 0.000000, 0.000990) 12 O ( 0.000000, 0.000000, -0.016014) 13 O ( 0.000000, 0.000000, 0.025921) 14 O ( 0.000000, 0.000000, 0.018227) 15 O ( 0.000000, 0.000000, 0.005117) 16 O ( 0.000000, 0.000000, 0.011814) 17 O ( 0.000000, 0.000000, 0.011811) 18 O ( 0.000000, 0.000000, -0.004618) 19 O ( 0.000000, 0.000000, -0.009445) 20 O ( 0.000000, 0.000000, 0.000217) 21 O ( 0.000000, 0.000000, 0.000211) 22 O ( 0.000000, 0.000000, 0.091028) 23 O ( 0.000000, 0.000000, 0.054778) 24 O ( 0.000000, 0.000000, 0.001074) 25 O ( 0.000000, 0.000000, 0.001118) 26 O ( 0.000000, 0.000000, -0.178646) 27 O ( 0.000000, 0.000000, 0.049192) 28 O ( 0.000000, 0.000000, 0.049396) 29 O ( 0.000000, 0.000000, 0.018084) 30 O ( 0.000000, 0.000000, 0.002544) 31 O ( 0.000000, 0.000000, 0.012479) 32 O ( 0.000000, 0.000000, 0.012481) 33 O ( 0.000000, 0.000000, -0.000977) 34 O ( 0.000000, 0.000000, -0.009583) 35 O ( 0.000000, 0.000000, -0.000483) 36 O ( 0.000000, 0.000000, -0.000493) 37 O ( 0.000000, 0.000000, 0.091274) 38 O ( 0.000000, 0.000000, 0.049667) 39 O ( 0.000000, 0.000000, 0.001727) 40 O ( 0.000000, 0.000000, 0.001775) 41 O ( 0.000000, 0.000000, -0.178309) 42 O ( 0.000000, 0.000000, 0.025771) 43 O ( 0.000000, 0.000000, 0.025648) 44 O ( 0.000000, 0.000000, -0.100267) 45 O ( 0.000000, 0.000000, -0.023144) 46 O ( 0.000000, 0.000000, 0.115350) 47 Ru ( 0.000000, 0.000000, 0.369055) 48 Ru ( 0.000000, 0.000000, -0.847983) 49 Ru ( 0.000000, 0.000000, -0.001572) 50 Ru ( 0.000000, 0.000000, -0.050724) 51 Ru ( 0.000000, 0.000000, 0.069318) 52 Ru ( 0.000000, 0.000000, 0.025479) 53 Ru ( 0.000000, 0.000000, 0.438973) 54 Ru ( 0.000000, 0.000000, -0.503735) 55 Ru ( 0.000000, 0.000000, 0.295161) 56 Ru ( 0.000000, 0.000000, 0.649173) 57 Ru ( 0.000000, 0.000000, 0.025385) 58 Ru ( 0.000000, 0.000000, -0.024502) 59 Ru ( 0.000000, 0.000000, 0.138958) 60 Ru ( 0.000000, 0.000000, -0.123342) 61 Ru ( 0.000000, 0.000000, -0.017327) 62 Ru ( 0.000000, 0.000000, 0.149745) 63 Ru ( 0.000000, 0.000000, -0.013361) 64 Ru ( 0.000000, 0.000000, -0.039441) 65 Ru ( 0.000000, 0.000000, 0.149695) 66 Ru ( 0.000000, 0.000000, 0.049176) 67 Ru ( 0.000000, 0.000000, -0.506876) 68 Ni ( 0.000000, 0.000000, 0.759605) 69 Ni ( 0.000000, 0.000000, 0.773015) 70 O ( 0.000000, 0.000000, 0.025766) 71 Ni ( 0.000000, 0.000000, 0.964718) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.017820 Potential: -533.926472 External: +0.000000 XC: -381.314205 Entropy (-ST): -0.398691 Local: +23.225227 -------------------------- Free energy: -508.396320 Extrapolated: -508.196975 Dipole-layer corrected work functions: 5.660439, 6.181062 eV Spin contamination: 3.267641 electrons Fermi level: -5.92075 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03571 0.30293 -5.90459 0.13997 0 335 -6.00482 0.28103 -5.89994 0.13247 0 336 -5.98633 0.26259 -5.88030 0.10270 0 337 -5.90121 0.13451 -5.82838 0.04539 1 334 -6.06257 0.31487 -5.87807 0.09956 1 335 -5.98902 0.26554 -5.84244 0.05759 1 336 -5.96511 0.23610 -5.80860 0.03198 1 337 -5.93123 0.18406 -5.77308 0.01653 No gap Forces in eV/Ang: 0 O -0.00001 0.00490 -0.28702 1 O 0.00003 -0.06086 0.37512 2 O -0.55779 0.01184 -0.69066 3 O 0.55776 0.01181 -0.69066 4 O -0.00018 -0.01602 -0.00947 5 O 0.00036 -0.00240 0.42912 6 O 0.02164 0.00030 -0.07498 7 O -0.02171 0.00035 -0.07514 8 O 0.00120 0.00131 -0.05608 9 O 0.00198 -0.00131 -0.05387 10 O -0.02475 0.01910 0.00308 11 O 0.02077 0.01740 0.00291 12 O 0.00026 0.00363 0.01707 13 O 0.00088 0.01844 0.01664 14 O -0.00001 -0.00624 -0.33631 15 O 0.00009 -0.01413 0.57875 16 O -0.50344 -0.03001 -0.68355 17 O 0.50342 -0.03000 -0.68358 18 O 0.00027 -0.04206 0.02356 19 O 0.00049 -0.01565 0.66452 20 O 0.00091 -0.00106 -0.06108 21 O -0.00101 -0.00104 -0.06113 22 O -0.00001 0.00343 -0.00077 23 O 0.00091 0.03467 0.00599 24 O 0.03853 0.00136 0.01792 25 O -0.04234 0.00174 0.01558 26 O 0.00040 -0.04469 0.01406 27 O -0.02124 0.00069 0.01483 28 O 0.02559 0.00402 0.00986 29 O 0.00004 0.00125 -0.35171 30 O 0.00007 0.05072 0.30344 31 O -0.38717 0.01811 -0.68147 32 O 0.38710 0.01813 -0.68146 33 O 0.00025 0.05794 0.05627 34 O 0.00022 0.00546 0.67557 35 O 0.01357 0.00030 -0.07416 36 O -0.01361 0.00028 -0.07430 37 O 0.00005 0.00063 0.00472 38 O 0.00048 -0.02502 0.00214 39 O -0.02077 -0.01311 0.00349 40 O 0.01800 -0.01246 0.00345 41 O -0.00022 0.04526 0.00359 42 O 0.01090 -0.01526 0.01101 43 O -0.00330 -0.01471 0.01012 44 O -0.00000 0.19861 1.44480 45 O 0.00005 -0.09664 1.32483 46 O 0.00005 -0.09290 1.51154 47 Ru 0.00005 -0.04500 1.66178 48 Ru -0.00004 0.06047 -2.57589 49 Ru -0.00020 0.02546 0.10982 50 Ru -0.00014 -0.03331 -0.29788 51 Ru 0.00165 -0.00104 0.03134 52 Ru 0.00000 -0.03477 -0.02814 53 Ru -0.00123 -0.00286 0.10558 54 Ru -0.00031 0.00901 -0.01434 55 Ru 0.00007 0.03694 1.67000 56 Ru -0.00011 -0.07635 -2.41558 57 Ru -0.00017 -0.00823 0.12765 58 Ru -0.00010 0.02000 -0.25230 59 Ru 0.00098 0.00088 0.02305 60 Ru -0.00038 -0.01891 0.00193 61 Ru 0.00005 0.00619 1.70032 62 Ru 0.00005 0.03310 -2.18738 63 Ru -0.00013 -0.01383 0.05149 64 Ru -0.00015 0.01386 -0.28316 65 Ru 0.00117 -0.00459 0.00987 66 Ru 0.00002 0.04821 -0.00682 67 Ru -0.00172 -0.02793 -0.00938 68 Ni -0.00194 -0.00738 0.02900 69 Ni -0.00041 0.01016 0.03263 70 O 0.00056 0.01370 0.01477 71 Ni -0.00128 0.00056 0.04397 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197569 -0.000773 20.140160 ( 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 -0.001020 -0.001051 23.399701 ( 0.0000, 0.0000, 0.0000) 9 O 3.197280 -0.000811 22.647071 ( 0.0000, 0.0000, 0.0000) 10 O 1.241237 1.544403 21.417217 ( 0.0000, 0.0000, 0.0000) 11 O 5.153643 1.544343 21.416831 ( 0.0000, 0.0000, 0.0000) 12 O -0.001063 -0.000498 25.810245 ( 0.0000, 0.0000, 0.0000) 13 O 4.407290 1.555517 24.716270 ( 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 3.197597 3.113474 20.154983 ( 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 -0.002015 3.062157 23.380774 ( 0.0000, 0.0000, 0.0000) 23 O 3.197318 3.117355 22.604467 ( 0.0000, 0.0000, 0.0000) 24 O 1.240590 4.661371 21.428849 ( 0.0000, 0.0000, 0.0000) 25 O 5.154174 4.661268 21.428240 ( 0.0000, 0.0000, 0.0000) 26 O -0.003900 2.987112 25.937573 ( 0.0000, 0.0000, 0.0000) 27 O 4.400486 4.662529 24.872156 ( 0.0000, 0.0000, 0.0000) 28 O 1.990297 4.662533 24.871025 ( 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 3.197604 6.211379 20.155455 ( 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 -0.002183 6.261540 23.381029 ( 0.0000, 0.0000, 0.0000) 38 O 3.197396 6.207132 22.603600 ( 0.0000, 0.0000, 0.0000) 39 O 1.241119 7.779904 21.416926 ( 0.0000, 0.0000, 0.0000) 40 O 5.153693 7.780024 21.416594 ( 0.0000, 0.0000, 0.0000) 41 O -0.003186 6.338233 25.938204 ( 0.0000, 0.0000, 0.0000) 42 O 4.406955 7.768593 24.717046 ( 0.0000, 0.0000, 0.0000) 43 O 1.985218 7.768003 24.716277 ( 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 -0.000291 -0.000936 21.449949 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197497 1.564499 21.400713 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196111 -0.000935 24.511437 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001671 1.614472 24.779858 ( 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 -0.000323 3.100388 21.461461 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197461 4.661649 21.430350 ( 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 -0.000398 6.223403 21.461327 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197451 7.760456 21.400898 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001698 7.709964 24.780433 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195729 6.141885 24.568912 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195797 3.182690 24.568945 ( 0.0000, 0.0000, 1.1000) 70 O 1.985004 1.555935 24.715822 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002218 4.662593 24.711005 ( 0.0000, 0.0000, 1.1000) 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 14:26:55 -3.30 +inf -508.310849 3 1 +3.1760 iter: 2 14:27:55 -3.95 -2.84 -508.271402 3 1 +3.0867 iter: 3 14:28:54 -3.91 -2.74 -508.320350 3 1 +3.2040 iter: 4 14:29:53 -3.96 -2.60 -508.201246 2 1 +3.1217 iter: 5 14:30:52 -4.55 -3.29 -508.198889 2 1 +3.0984 iter: 6 14:31:51 -4.69 -3.39 -508.198318 2 1 +3.0314 iter: 7 14:32:51 -4.83 -3.46 -508.204345 2 1 +3.0340 iter: 8 14:33:51 -5.22 -3.15 -508.197684 2 1 +2.9929 iter: 9 14:34:50 -5.40 -3.59 -508.197266 2 1 +2.9805 iter: 10 14:35:50 -5.44 -3.67 -508.197161 2 1 +2.9492 iter: 11 14:36:49 -5.56 -3.77 -508.197324 2 1 +2.9299 iter: 12 14:37:48 -5.87 -3.70 -508.197015 2 1 +2.9177 iter: 13 14:38:47 -6.31 -3.83 -508.196903 2 1 +2.9192 iter: 14 14:39:47 -6.09 -3.91 -508.196742 2 1 +2.9127 iter: 15 14:40:46 -5.93 -3.98 -508.196564 2 1 +2.9107 iter: 16 14:41:45 -6.16 -4.12 -508.196450 2 1 +2.8985 Converged after 16 iterations. Dipole moment: (-58.589165, -44.091950, -0.171305) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.910583) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011632) 1 O ( 0.000000, 0.000000, 0.008969) 2 O ( 0.000000, 0.000000, 0.020281) 3 O ( 0.000000, 0.000000, 0.020284) 4 O ( 0.000000, 0.000000, -0.004928) 5 O ( 0.000000, 0.000000, -0.013354) 6 O ( 0.000000, 0.000000, 0.001265) 7 O ( 0.000000, 0.000000, 0.001260) 8 O ( 0.000000, 0.000000, 0.035157) 9 O ( 0.000000, 0.000000, 0.010135) 10 O ( 0.000000, 0.000000, 0.000701) 11 O ( 0.000000, 0.000000, 0.000736) 12 O ( 0.000000, 0.000000, -0.014971) 13 O ( 0.000000, 0.000000, 0.027034) 14 O ( 0.000000, 0.000000, 0.018082) 15 O ( 0.000000, 0.000000, 0.003308) 16 O ( 0.000000, 0.000000, 0.008455) 17 O ( 0.000000, 0.000000, 0.008452) 18 O ( 0.000000, 0.000000, -0.004205) 19 O ( 0.000000, 0.000000, -0.008632) 20 O ( 0.000000, 0.000000, 0.000033) 21 O ( 0.000000, 0.000000, 0.000026) 22 O ( 0.000000, 0.000000, 0.090067) 23 O ( 0.000000, 0.000000, 0.054208) 24 O ( 0.000000, 0.000000, 0.000963) 25 O ( 0.000000, 0.000000, 0.000997) 26 O ( 0.000000, 0.000000, -0.178574) 27 O ( 0.000000, 0.000000, 0.049159) 28 O ( 0.000000, 0.000000, 0.049354) 29 O ( 0.000000, 0.000000, 0.015100) 30 O ( 0.000000, 0.000000, 0.001137) 31 O ( 0.000000, 0.000000, 0.009634) 32 O ( 0.000000, 0.000000, 0.009637) 33 O ( 0.000000, 0.000000, -0.001218) 34 O ( 0.000000, 0.000000, -0.009195) 35 O ( 0.000000, 0.000000, -0.000389) 36 O ( 0.000000, 0.000000, -0.000396) 37 O ( 0.000000, 0.000000, 0.090910) 38 O ( 0.000000, 0.000000, 0.049395) 39 O ( 0.000000, 0.000000, 0.001559) 40 O ( 0.000000, 0.000000, 0.001607) 41 O ( 0.000000, 0.000000, -0.176954) 42 O ( 0.000000, 0.000000, 0.026874) 43 O ( 0.000000, 0.000000, 0.026865) 44 O ( 0.000000, 0.000000, -0.112190) 45 O ( 0.000000, 0.000000, -0.012278) 46 O ( 0.000000, 0.000000, 0.105198) 47 Ru ( 0.000000, 0.000000, 0.368589) 48 Ru ( 0.000000, 0.000000, -0.809197) 49 Ru ( 0.000000, 0.000000, 0.000327) 50 Ru ( 0.000000, 0.000000, -0.049127) 51 Ru ( 0.000000, 0.000000, 0.060142) 52 Ru ( 0.000000, 0.000000, 0.024149) 53 Ru ( 0.000000, 0.000000, 0.460028) 54 Ru ( 0.000000, 0.000000, -0.504205) 55 Ru ( 0.000000, 0.000000, 0.268837) 56 Ru ( 0.000000, 0.000000, 0.705414) 57 Ru ( 0.000000, 0.000000, 0.019215) 58 Ru ( 0.000000, 0.000000, -0.019202) 59 Ru ( 0.000000, 0.000000, 0.134319) 60 Ru ( 0.000000, 0.000000, -0.120029) 61 Ru ( 0.000000, 0.000000, -0.083578) 62 Ru ( 0.000000, 0.000000, 0.021767) 63 Ru ( 0.000000, 0.000000, -0.013870) 64 Ru ( 0.000000, 0.000000, -0.032705) 65 Ru ( 0.000000, 0.000000, 0.147419) 66 Ru ( 0.000000, 0.000000, 0.043161) 67 Ru ( 0.000000, 0.000000, -0.503786) 68 Ni ( 0.000000, 0.000000, 0.757525) 69 Ni ( 0.000000, 0.000000, 0.770857) 70 O ( 0.000000, 0.000000, 0.026971) 71 Ni ( 0.000000, 0.000000, 0.965851) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.211675 Potential: -534.109649 External: +0.000000 XC: -381.314421 Entropy (-ST): -0.399086 Local: +23.215488 -------------------------- Free energy: -508.395993 Extrapolated: -508.196450 Dipole-layer corrected work functions: 5.660234, 6.179959 eV Spin contamination: 3.279029 electrons Fermi level: -5.92010 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02719 0.29830 -5.90556 0.14260 0 335 -5.99978 0.27704 -5.89631 0.12776 0 336 -5.98431 0.26106 -5.87942 0.10237 0 337 -5.89631 0.12775 -5.82758 0.04527 1 334 -6.05477 0.31221 -5.88637 0.11249 1 335 -5.98153 0.25786 -5.84565 0.06136 1 336 -5.96303 0.23412 -5.80830 0.03219 1 337 -5.92655 0.17741 -5.77796 0.01835 No gap Forces in eV/Ang: 0 O -0.00001 0.00582 -0.28167 1 O 0.00002 -0.04531 0.33890 2 O -0.55012 0.00210 -0.68984 3 O 0.55010 0.00208 -0.68983 4 O -0.00093 -0.01498 -0.02480 5 O 0.00034 -0.00317 0.42546 6 O 0.02406 -0.00087 -0.06754 7 O -0.02414 -0.00080 -0.06765 8 O 0.00115 0.00005 -0.07048 9 O 0.00184 0.00182 0.01784 10 O -0.00910 0.01380 0.00050 11 O 0.00736 0.01260 0.00115 12 O -0.00009 0.00241 0.00193 13 O -0.01358 0.01058 0.00946 14 O -0.00000 -0.00631 -0.34234 15 O 0.00008 0.00916 0.58536 16 O -0.54060 -0.03072 -0.68678 17 O 0.54057 -0.03071 -0.68681 18 O -0.00032 -0.02281 -0.00006 19 O 0.00041 -0.01069 0.66655 20 O -0.00378 -0.00121 -0.04208 21 O 0.00369 -0.00121 -0.04202 22 O 0.00034 0.01255 0.00747 23 O 0.00004 0.01981 0.02086 24 O 0.01010 0.00064 0.00167 25 O -0.01290 0.00129 -0.00047 26 O 0.00280 -0.03382 0.01840 27 O -0.01909 0.00142 0.02965 28 O 0.01811 0.00370 0.02354 29 O 0.00004 0.00079 -0.34755 30 O 0.00006 0.01629 0.32975 31 O -0.37784 0.02597 -0.67876 32 O 0.37778 0.02599 -0.67875 33 O -0.00035 0.03872 0.03135 34 O 0.00025 0.00157 0.67983 35 O 0.01316 0.00202 -0.07206 36 O -0.01321 0.00197 -0.07216 37 O 0.00056 -0.00575 0.00943 38 O -0.00018 -0.01531 0.01601 39 O -0.00634 -0.00918 0.00131 40 O 0.00570 -0.00886 0.00183 41 O 0.00093 0.02894 0.01845 42 O -0.00292 -0.00661 0.00360 43 O 0.01014 -0.00814 0.00464 44 O 0.00000 0.19626 1.45838 45 O 0.00005 -0.02340 1.30595 46 O 0.00004 -0.17139 1.52328 47 Ru 0.00004 -0.03830 1.65879 48 Ru -0.00002 0.11845 -2.53571 49 Ru -0.00023 0.02684 0.12864 50 Ru -0.00010 -0.03225 -0.29060 51 Ru -0.00058 0.00105 0.00702 52 Ru -0.00089 -0.00725 0.00993 53 Ru 0.00196 -0.00372 0.03366 54 Ru -0.00001 0.00834 0.00025 55 Ru 0.00006 0.01974 1.68619 56 Ru -0.00011 -0.07200 -2.47344 57 Ru -0.00016 -0.02155 0.15369 58 Ru -0.00011 0.01519 -0.24389 59 Ru -0.00114 0.01895 0.02307 60 Ru -0.00079 -0.00263 0.00992 61 Ru 0.00004 0.01829 1.70053 62 Ru 0.00002 -0.03343 -2.13139 63 Ru -0.00014 -0.00324 0.08849 64 Ru -0.00008 0.01776 -0.27678 65 Ru -0.00060 -0.01797 0.01598 66 Ru -0.00053 0.00887 0.02092 67 Ru 0.00054 -0.01160 -0.00481 68 Ni 0.00051 0.00155 0.02638 69 Ni 0.00001 -0.00403 0.03003 70 O 0.01330 0.00754 0.00897 71 Ni -0.00001 -0.00145 0.02832 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197526 -0.001452 20.144367 ( 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 -0.000751 -0.000902 23.390929 ( 0.0000, 0.0000, 0.0000) 9 O 3.197423 -0.000961 22.647698 ( 0.0000, 0.0000, 0.0000) 10 O 1.239024 1.546284 21.418446 ( 0.0000, 0.0000, 0.0000) 11 O 5.155461 1.546026 21.418066 ( 0.0000, 0.0000, 0.0000) 12 O -0.001252 -0.000400 25.806080 ( 0.0000, 0.0000, 0.0000) 13 O 4.407495 1.558011 24.719422 ( 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 3.197602 3.105711 20.159019 ( 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 -0.002131 3.064414 23.381898 ( 0.0000, 0.0000, 0.0000) 23 O 3.197389 3.119929 22.606537 ( 0.0000, 0.0000, 0.0000) 24 O 1.243367 4.661362 21.429390 ( 0.0000, 0.0000, 0.0000) 25 O 5.151078 4.661313 21.428517 ( 0.0000, 0.0000, 0.0000) 26 O -0.004121 2.983917 25.938615 ( 0.0000, 0.0000, 0.0000) 27 O 4.398422 4.662278 24.873762 ( 0.0000, 0.0000, 0.0000) 28 O 1.992510 4.662664 24.872066 ( 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 3.197592 6.219449 20.160918 ( 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 -0.002210 6.259748 23.382283 ( 0.0000, 0.0000, 0.0000) 38 O 3.197420 6.204911 22.605953 ( 0.0000, 0.0000, 0.0000) 39 O 1.239240 7.778667 21.418197 ( 0.0000, 0.0000, 0.0000) 40 O 5.155312 7.778831 21.417850 ( 0.0000, 0.0000, 0.0000) 41 O -0.003383 6.341113 25.938457 ( 0.0000, 0.0000, 0.0000) 42 O 4.407979 7.766123 24.719773 ( 0.0000, 0.0000, 0.0000) 43 O 1.985022 7.766025 24.719157 ( 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 -0.000314 -0.000862 21.449663 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197443 1.563052 21.403029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196316 -0.001060 24.517760 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001635 1.615511 24.778872 ( 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 -0.000402 3.101394 21.462661 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197417 4.661445 21.430594 ( 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 -0.000443 6.222464 21.462144 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197420 7.762035 21.403831 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001656 7.708422 24.779382 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195713 6.141418 24.570204 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195779 3.183472 24.570511 ( 0.0000, 0.0000, 1.1000) 70 O 1.984809 1.557409 24.718463 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002325 4.662428 24.716242 ( 0.0000, 0.0000, 1.1000) 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 14:43:57 -2.63 +inf -512.735003 3 1 +3.5757 iter: 2 14:44:57 -1.57 -1.76 -572.191885 31 1 +4.3298 iter: 3 14:45:56 -1.86 -1.30 -509.231175 37 1 +2.4325 iter: 4 14:46:55 -2.46 -2.09 -508.333705 4 1 +2.3781 iter: 5 14:47:54 -2.71 -2.52 -508.211199 3 1 +2.6034 iter: 6 14:48:53 -3.82 -2.75 -508.208754 3 1 +2.3473 iter: 7 14:49:52 -3.83 -2.81 -508.174486 3 1 +2.4915 iter: 8 14:50:51 -4.32 -3.13 -508.173049 2 1 +2.4580 iter: 9 14:51:50 -4.31 -3.24 -508.178862 3 1 +2.4928 iter: 10 14:52:50 -4.39 -3.32 -508.183617 2 1 +2.5310 iter: 11 14:53:49 -4.38 -3.42 -508.193005 2 1 +2.6284 iter: 12 14:54:48 -4.37 -3.37 -508.199316 2 1 +2.6935 iter: 13 14:55:47 -4.51 -3.30 -508.204954 2 1 +2.7480 iter: 14 14:56:47 -4.71 -3.24 -508.207664 2 1 +2.7790 iter: 15 14:57:46 -5.31 -3.23 -508.209330 2 1 +2.7789 iter: 16 14:58:44 -4.76 -3.20 -508.197934 2 1 +2.7744 iter: 17 14:59:44 -4.72 -3.43 -508.196235 2 1 +2.7816 iter: 18 15:00:43 -4.99 -3.43 -508.198180 2 1 +2.7287 iter: 19 15:01:42 -5.22 -3.23 -508.194662 2 1 +2.7603 iter: 20 15:02:42 -4.90 -3.58 -508.195398 2 1 +2.7645 iter: 21 15:03:41 -5.26 -3.62 -508.195393 2 1 +2.7506 iter: 22 15:04:40 -5.22 -3.64 -508.196121 2 1 +2.7131 iter: 23 15:05:40 -5.38 -3.56 -508.195260 2 1 +2.7584 iter: 24 15:06:39 -5.35 -3.73 -508.195475 2 1 +2.7822 iter: 25 15:07:38 -5.21 -3.70 -508.195552 2 1 +2.8098 iter: 26 15:08:37 -5.64 -3.65 -508.195682 2 1 +2.7875 iter: 27 15:09:36 -5.66 -3.68 -508.196463 2 1 +2.7455 iter: 28 15:10:35 -5.66 -3.45 -508.196550 2 1 +2.7906 iter: 29 15:11:34 -5.82 -3.62 -508.195278 2 1 +2.7891 iter: 30 15:12:33 -6.42 -3.69 -508.195037 2 1 +2.7848 iter: 31 15:13:33 -6.11 -3.73 -508.195065 2 1 +2.7911 iter: 32 15:14:32 -5.97 -3.76 -508.194776 2 1 +2.7702 iter: 33 15:15:31 -5.85 -3.83 -508.194948 2 1 +2.7757 iter: 34 15:16:30 -5.94 -3.89 -508.194639 2 1 +2.7608 iter: 35 15:17:30 -5.44 -3.97 -508.194215 2 1 +2.7173 iter: 36 15:18:29 -5.95 -3.73 -508.193757 2 1 +2.7200 iter: 37 15:19:28 -6.34 -3.94 -508.193727 2 1 +2.7145 iter: 38 15:20:27 -6.61 -3.97 -508.193881 2 1 +2.7241 iter: 39 15:21:26 -6.34 -3.95 -508.193875 2 1 +2.7187 iter: 40 15:22:25 -6.19 -4.04 -508.193860 2 1 +2.7254 Converged after 40 iterations. Dipole moment: (-58.555609, -44.040884, -0.166593) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.729928) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010600) 1 O ( 0.000000, 0.000000, 0.006994) 2 O ( 0.000000, 0.000000, 0.018011) 3 O ( 0.000000, 0.000000, 0.018013) 4 O ( 0.000000, 0.000000, -0.005219) 5 O ( 0.000000, 0.000000, -0.012855) 6 O ( 0.000000, 0.000000, 0.001264) 7 O ( 0.000000, 0.000000, 0.001261) 8 O ( 0.000000, 0.000000, 0.034355) 9 O ( 0.000000, 0.000000, 0.009388) 10 O ( 0.000000, 0.000000, 0.000687) 11 O ( 0.000000, 0.000000, 0.000723) 12 O ( 0.000000, 0.000000, -0.012010) 13 O ( 0.000000, 0.000000, 0.026118) 14 O ( 0.000000, 0.000000, 0.017380) 15 O ( 0.000000, 0.000000, 0.002119) 16 O ( 0.000000, 0.000000, 0.006722) 17 O ( 0.000000, 0.000000, 0.006718) 18 O ( 0.000000, 0.000000, -0.003815) 19 O ( 0.000000, 0.000000, -0.008005) 20 O ( 0.000000, 0.000000, -0.000233) 21 O ( 0.000000, 0.000000, -0.000240) 22 O ( 0.000000, 0.000000, 0.089610) 23 O ( 0.000000, 0.000000, 0.053820) 24 O ( 0.000000, 0.000000, 0.000681) 25 O ( 0.000000, 0.000000, 0.000700) 26 O ( 0.000000, 0.000000, -0.177205) 27 O ( 0.000000, 0.000000, 0.049210) 28 O ( 0.000000, 0.000000, 0.049409) 29 O ( 0.000000, 0.000000, 0.015110) 30 O ( 0.000000, 0.000000, 0.000721) 31 O ( 0.000000, 0.000000, 0.008824) 32 O ( 0.000000, 0.000000, 0.008826) 33 O ( 0.000000, 0.000000, -0.001103) 34 O ( 0.000000, 0.000000, -0.008567) 35 O ( 0.000000, 0.000000, -0.000290) 36 O ( 0.000000, 0.000000, -0.000294) 37 O ( 0.000000, 0.000000, 0.090529) 38 O ( 0.000000, 0.000000, 0.049463) 39 O ( 0.000000, 0.000000, 0.001416) 40 O ( 0.000000, 0.000000, 0.001462) 41 O ( 0.000000, 0.000000, -0.174700) 42 O ( 0.000000, 0.000000, 0.025924) 43 O ( 0.000000, 0.000000, 0.026098) 44 O ( 0.000000, 0.000000, -0.125991) 45 O ( 0.000000, 0.000000, -0.005800) 46 O ( 0.000000, 0.000000, 0.097478) 47 Ru ( 0.000000, 0.000000, 0.349669) 48 Ru ( 0.000000, 0.000000, -0.833207) 49 Ru ( 0.000000, 0.000000, 0.004673) 50 Ru ( 0.000000, 0.000000, -0.042251) 51 Ru ( 0.000000, 0.000000, 0.058456) 52 Ru ( 0.000000, 0.000000, 0.024613) 53 Ru ( 0.000000, 0.000000, 0.431953) 54 Ru ( 0.000000, 0.000000, -0.493801) 55 Ru ( 0.000000, 0.000000, 0.222758) 56 Ru ( 0.000000, 0.000000, 0.773038) 57 Ru ( 0.000000, 0.000000, 0.014818) 58 Ru ( 0.000000, 0.000000, -0.016128) 59 Ru ( 0.000000, 0.000000, 0.126973) 60 Ru ( 0.000000, 0.000000, -0.115156) 61 Ru ( 0.000000, 0.000000, -0.080511) 62 Ru ( 0.000000, 0.000000, -0.089735) 63 Ru ( 0.000000, 0.000000, -0.012379) 64 Ru ( 0.000000, 0.000000, -0.031040) 65 Ru ( 0.000000, 0.000000, 0.138750) 66 Ru ( 0.000000, 0.000000, 0.041142) 67 Ru ( 0.000000, 0.000000, -0.488809) 68 Ni ( 0.000000, 0.000000, 0.754180) 69 Ni ( 0.000000, 0.000000, 0.768477) 70 O ( 0.000000, 0.000000, 0.026202) 71 Ni ( 0.000000, 0.000000, 0.970315) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.851678 Potential: -533.756181 External: +0.000000 XC: -381.295553 Entropy (-ST): -0.398561 Local: +23.205477 -------------------------- Free energy: -508.393141 Extrapolated: -508.193860 Dipole-layer corrected work functions: 5.663229, 6.168659 eV Spin contamination: 3.345662 electrons Fermi level: -5.91594 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01062 0.28972 -5.90446 0.14761 0 335 -5.99163 0.27321 -5.90059 0.14127 0 336 -5.97887 0.25959 -5.87634 0.10391 0 337 -5.88835 0.12180 -5.82394 0.04568 1 334 -6.04227 0.30866 -5.88936 0.12337 1 335 -5.97241 0.25191 -5.84243 0.06230 1 336 -5.96150 0.23775 -5.80502 0.03270 1 337 -5.91922 0.17212 -5.77484 0.01871 No gap Forces in eV/Ang: 0 O -0.00006 0.00708 -0.29357 1 O 0.00002 -0.03786 0.33925 2 O -0.53279 0.00371 -0.68659 3 O 0.53277 0.00369 -0.68657 4 O -0.00136 -0.01151 -0.06882 5 O 0.00011 -0.00313 0.41766 6 O 0.02435 -0.00262 -0.06984 7 O -0.02442 -0.00252 -0.07005 8 O 0.00259 -0.00033 -0.00713 9 O 0.00099 0.00744 0.13918 10 O 0.03838 -0.00710 -0.01029 11 O -0.03383 -0.00603 -0.00919 12 O -0.00133 -0.00168 -0.00836 13 O -0.01765 -0.01117 -0.00574 14 O -0.00001 -0.00766 -0.36005 15 O 0.00006 0.02209 0.59704 16 O -0.56441 -0.02195 -0.69326 17 O 0.56438 -0.02194 -0.69330 18 O -0.00119 0.08216 -0.09424 19 O 0.00023 -0.00408 0.66677 20 O -0.01728 -0.00044 -0.02961 21 O 0.01721 -0.00046 -0.02953 22 O 0.00064 0.00680 0.00875 23 O -0.00107 -0.01501 0.00015 24 O -0.04461 -0.00001 -0.01659 25 O 0.04602 0.00040 -0.01635 26 O 0.00830 0.00493 0.04247 27 O 0.01068 0.00725 0.04229 28 O -0.02245 0.00444 0.03707 29 O 0.00002 -0.00002 -0.35968 30 O 0.00006 -0.00016 0.34396 31 O -0.36910 0.01490 -0.67986 32 O 0.36906 0.01492 -0.67985 33 O -0.00137 -0.07118 -0.09037 34 O 0.00021 -0.00355 0.68051 35 O 0.01156 0.00265 -0.07637 36 O -0.01162 0.00254 -0.07659 37 O 0.00193 0.00114 0.00052 38 O -0.00083 0.00946 -0.00484 39 O 0.03394 0.00196 -0.00760 40 O -0.02968 0.00149 -0.00703 41 O 0.00465 -0.01682 0.05939 42 O -0.01499 0.01470 -0.01073 43 O 0.01526 0.00621 -0.00587 44 O -0.00001 0.19726 1.46687 45 O 0.00005 0.00471 1.27101 46 O 0.00005 -0.20476 1.47431 47 Ru 0.00004 -0.03089 1.65050 48 Ru -0.00001 0.12945 -2.53451 49 Ru -0.00024 0.02255 0.14723 50 Ru 0.00001 -0.03208 -0.29865 51 Ru -0.00240 0.00380 -0.03115 52 Ru -0.00190 0.01645 0.03411 53 Ru 0.00391 -0.00083 -0.04524 54 Ru -0.00027 -0.02476 -0.03560 55 Ru 0.00005 0.00208 1.69179 56 Ru -0.00009 -0.06083 -2.52583 57 Ru -0.00005 -0.04459 0.17855 58 Ru -0.00014 0.01270 -0.25422 59 Ru -0.00339 0.02112 0.00070 60 Ru -0.00153 0.00873 0.02116 61 Ru 0.00004 0.02905 1.69197 62 Ru -0.00001 -0.05144 -2.12065 63 Ru -0.00005 0.02361 0.13364 64 Ru 0.00006 0.02036 -0.28537 65 Ru -0.00246 -0.01243 0.00048 66 Ru -0.00104 -0.02138 0.03832 67 Ru 0.00317 0.03721 -0.04835 68 Ni 0.00428 0.01236 0.04012 69 Ni 0.00081 -0.02214 0.03903 70 O 0.01647 -0.00454 -0.00185 71 Ni 0.00103 -0.00248 0.00341 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197534 -0.001336 20.142111 ( 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 -0.000846 -0.001027 23.394100 ( 0.0000, 0.0000, 0.0000) 9 O 3.197389 -0.000819 22.648880 ( 0.0000, 0.0000, 0.0000) 10 O 1.240232 1.545408 21.417940 ( 0.0000, 0.0000, 0.0000) 11 O 5.154443 1.545235 21.417563 ( 0.0000, 0.0000, 0.0000) 12 O -0.001166 -0.000444 25.807299 ( 0.0000, 0.0000, 0.0000) 13 O 4.407288 1.557082 24.718066 ( 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 3.197591 3.109616 20.156582 ( 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 -0.002086 3.063740 23.381588 ( 0.0000, 0.0000, 0.0000) 23 O 3.197358 3.118818 22.605570 ( 0.0000, 0.0000, 0.0000) 24 O 1.241828 4.661358 21.429099 ( 0.0000, 0.0000, 0.0000) 25 O 5.152748 4.661289 21.428319 ( 0.0000, 0.0000, 0.0000) 26 O -0.003937 2.985212 25.938748 ( 0.0000, 0.0000, 0.0000) 27 O 4.399512 4.662461 24.873266 ( 0.0000, 0.0000, 0.0000) 28 O 1.991273 4.662663 24.871709 ( 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 3.197587 6.215596 20.158121 ( 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 -0.002189 6.260301 23.381872 ( 0.0000, 0.0000, 0.0000) 38 O 3.197405 6.205902 22.604744 ( 0.0000, 0.0000, 0.0000) 39 O 1.240287 7.779236 21.417677 ( 0.0000, 0.0000, 0.0000) 40 O 5.154401 7.779384 21.417339 ( 0.0000, 0.0000, 0.0000) 41 O -0.003242 6.339818 25.939015 ( 0.0000, 0.0000, 0.0000) 42 O 4.407440 7.767082 24.718599 ( 0.0000, 0.0000, 0.0000) 43 O 1.985195 7.766769 24.717879 ( 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 -0.000311 -0.000885 21.449562 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197456 1.563455 21.402335 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196246 -0.000988 24.515633 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001641 1.615073 24.779011 ( 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 -0.000383 3.101062 21.462293 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197420 4.661549 21.430390 ( 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 -0.000432 6.222782 21.461886 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197428 7.761597 21.402967 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001649 7.709057 24.779510 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195729 6.141707 24.569917 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195773 3.183022 24.570131 ( 0.0000, 0.0000, 1.1000) 70 O 1.985002 1.556967 24.717296 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002278 4.662476 24.714491 ( 0.0000, 0.0000, 1.1000) 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 15:24:38 -3.50 +inf -508.463254 3 1 +2.3044 iter: 2 15:25:37 -2.89 -2.40 -511.739736 3 1 +3.0834 iter: 3 15:26:36 -3.09 -1.79 -508.195595 3 1 +2.5696 iter: 4 15:27:35 -3.86 -3.18 -508.190626 3 1 +2.5790 iter: 5 15:28:34 -4.26 -3.37 -508.192491 2 1 +2.5671 iter: 6 15:29:33 -4.34 -3.46 -508.199342 2 1 +2.4966 iter: 7 15:30:32 -5.00 -3.17 -508.195655 2 1 +2.5160 iter: 8 15:31:31 -5.28 -3.46 -508.194452 2 1 +2.4887 iter: 9 15:32:30 -5.24 -3.63 -508.195658 2 1 +2.4350 iter: 10 15:33:30 -4.98 -3.62 -508.198662 2 1 +2.3711 iter: 11 15:34:29 -4.83 -3.56 -508.194705 2 1 +2.4925 iter: 12 15:35:29 -5.64 -3.64 -508.195442 2 1 +2.4868 iter: 13 15:36:28 -5.53 -3.69 -508.197624 2 1 +2.4793 iter: 14 15:37:27 -5.37 -3.63 -508.193891 2 1 +2.4844 iter: 15 15:38:26 -5.01 -3.74 -508.191582 2 1 +2.4686 iter: 16 15:39:25 -5.77 -3.63 -508.192079 2 1 +2.4426 iter: 17 15:40:24 -5.12 -3.64 -508.193819 2 1 +2.3135 iter: 18 15:41:23 -5.46 -3.57 -508.193784 2 1 +2.3059 iter: 19 15:42:23 -5.96 -3.64 -508.193420 2 1 +2.3044 iter: 20 15:43:21 -5.58 -3.65 -508.193505 2 1 +2.3206 iter: 21 15:44:21 -5.61 -3.61 -508.194037 2 1 +2.3079 iter: 22 15:45:19 -5.64 -3.47 -508.193892 2 1 +2.3365 iter: 23 15:46:18 -6.23 -3.78 -508.193002 2 1 +2.3213 iter: 24 15:47:17 -5.62 -3.78 -508.191292 2 1 +2.2782 iter: 25 15:48:16 -5.37 -3.65 -508.190844 2 1 +2.2328 iter: 26 15:49:15 -5.61 -3.58 -508.191404 2 1 +2.2750 iter: 27 15:50:14 -5.91 -3.73 -508.191352 2 1 +2.2751 iter: 28 15:51:13 -5.81 -3.69 -508.191541 2 1 +2.3106 iter: 29 15:52:12 -5.14 -3.81 -508.191804 2 1 +2.2421 iter: 30 15:53:12 -5.46 -3.64 -508.193088 2 1 +2.3049 iter: 31 15:54:11 -5.18 -3.67 -508.192344 2 1 +2.1689 iter: 32 15:55:10 -5.40 -3.57 -508.192915 2 1 +2.2120 iter: 33 15:56:09 -5.18 -3.62 -508.194756 2 1 +2.2568 iter: 34 15:57:08 -5.13 -3.79 -508.193738 2 1 +2.2010 iter: 35 15:58:07 -5.29 -3.43 -508.193962 2 1 +2.2076 iter: 36 15:59:06 -5.53 -3.67 -508.194472 2 1 +2.1983 iter: 37 16:00:04 -5.40 -3.74 -508.193033 2 1 +2.2664 iter: 38 16:01:03 -5.78 -3.82 -508.194345 2 1 +2.2839 iter: 39 16:02:03 -6.09 -3.78 -508.194705 2 1 +2.2905 iter: 40 16:03:02 -5.98 -3.77 -508.195220 2 1 +2.3069 iter: 41 16:04:01 -5.14 -3.93 -508.200133 2 1 +2.3859 iter: 42 16:05:00 -4.44 -3.71 -508.190861 2 1 +2.1589 iter: 43 16:05:59 -5.07 -3.69 -508.190968 2 1 +2.1251 iter: 44 16:06:58 -5.95 -3.66 -508.191302 2 1 +2.1509 iter: 45 16:07:57 -5.65 -3.68 -508.194337 2 1 +2.1344 iter: 46 16:08:56 -5.95 -3.33 -508.191227 2 1 +2.1583 iter: 47 16:09:55 -5.51 -3.61 -508.190778 2 1 +2.2362 iter: 48 16:10:54 -5.57 -3.90 -508.192110 2 1 +2.2179 iter: 49 16:11:53 -4.84 -3.81 -508.190268 2 1 +2.3282 iter: 50 16:12:52 -5.42 -3.83 -508.192694 2 1 +2.3494 iter: 51 16:13:51 -5.62 -3.71 -508.193779 2 1 +2.3982 iter: 52 16:14:50 -5.87 -3.87 -508.191007 2 1 +2.3154 iter: 53 16:15:49 -5.57 -4.11 -508.190355 2 1 +2.2420 iter: 54 16:16:48 -5.70 -3.97 -508.192343 2 1 +2.2987 iter: 55 16:17:48 -5.71 -3.98 -508.190347 2 1 +2.2040 iter: 56 16:18:47 -5.60 -3.94 -508.193362 2 1 +2.2544 iter: 57 16:19:46 -5.13 -3.58 -508.188070 2 1 +2.1218 iter: 58 16:20:44 -5.33 -3.77 -508.188712 2 1 +2.0534 iter: 59 16:21:43 -5.66 -3.62 -508.191727 2 1 +2.0481 iter: 60 16:22:42 -5.53 -3.34 -508.189106 2 1 +2.0274 iter: 61 16:23:41 -5.46 -3.75 -508.188680 2 1 +2.0938 iter: 62 16:24:40 -5.47 -3.57 -508.189541 2 1 +2.0616 iter: 63 16:25:39 -5.38 -3.73 -508.190956 2 1 +2.0818 iter: 64 16:26:38 -5.45 -3.88 -508.188508 2 1 +2.0289 iter: 65 16:27:37 -5.32 -3.65 -508.187495 2 1 +1.9897 iter: 66 16:28:36 -5.38 -3.64 -508.187792 2 1 +1.9139 iter: 67 16:29:35 -5.61 -3.51 -508.189186 2 1 +1.9142 iter: 68 16:30:34 -5.21 -3.62 -508.189478 2 1 +1.8452 iter: 69 16:31:33 -4.95 -3.38 -508.185907 2 1 +1.7891 iter: 70 16:32:32 -5.09 -3.55 -508.190137 2 1 +1.8245 iter: 71 16:33:32 -5.11 -3.36 -508.186202 2 1 +1.7997 iter: 72 16:34:30 -5.13 -3.52 -508.185564 2 1 +1.8407 iter: 73 16:35:30 -5.29 -3.70 -508.186776 2 1 +1.8097 iter: 74 16:36:29 -5.54 -3.62 -508.186822 2 1 +1.8605 iter: 75 16:37:28 -5.34 -3.57 -508.187827 2 1 +1.9313 iter: 76 16:38:28 -5.57 -3.86 -508.186525 2 1 +1.8176 iter: 77 16:39:27 -5.63 -3.97 -508.188371 2 1 +1.7878 iter: 78 16:40:26 -5.45 -3.91 -508.186048 2 1 +1.8522 iter: 79 16:41:25 -4.80 -3.81 -508.185355 2 1 +2.0729 iter: 80 16:42:24 -4.80 -3.71 -508.186901 2 1 +1.9212 iter: 81 16:43:23 -5.07 -4.00 -508.188669 2 1 +1.9574 iter: 82 16:44:22 -4.68 -3.97 -508.183501 2 1 +1.7251 iter: 83 16:45:21 -4.86 -3.59 -508.186025 2 1 +1.8055 iter: 84 16:46:21 -5.57 -3.92 -508.186635 2 1 +1.7240 iter: 85 16:47:19 -5.04 -3.71 -508.188907 2 1 +1.9520 iter: 86 16:48:18 -5.41 -3.80 -508.189368 2 1 +1.8758 iter: 87 16:49:18 -5.22 -3.88 -508.194047 2 1 +1.8497 iter: 88 16:50:17 -5.30 -3.28 -508.192263 2 1 +1.8570 iter: 89 16:51:15 -5.56 -3.81 -508.194503 2 1 +1.8743 iter: 90 16:52:15 -5.52 -3.65 -508.191528 2 1 +1.8125 iter: 91 16:53:14 -5.43 -3.76 -508.192469 2 1 +1.7345 iter: 92 16:54:13 -5.54 -3.61 -508.193999 2 1 +1.7133 iter: 93 16:55:12 -5.78 -3.46 -508.194947 2 1 +1.6686 iter: 94 16:56:12 -5.36 -3.42 -508.193166 2 1 +1.8665 iter: 95 16:57:11 -5.50 -3.83 -508.195343 2 1 +1.8339 iter: 96 16:58:10 -5.79 -3.58 -508.195363 2 1 +1.8790 iter: 97 16:59:09 -5.00 -3.57 -508.202736 2 1 +1.6288 iter: 98 17:00:09 -4.90 -3.39 -508.195211 2 1 +1.8872 iter: 99 17:01:08 -5.39 -3.55 -508.196500 2 1 +1.8675 iter: 100 17:02:06 -5.47 -3.70 -508.202391 2 1 +1.9346 iter: 101 17:03:06 -5.46 -3.22 -508.197349 2 1 +1.9040 iter: 102 17:04:03 -5.22 -3.56 -508.198310 2 1 +1.8913 iter: 103 17:05:04 -5.19 -3.48 -508.200501 2 1 +1.9936 iter: 104 17:06:04 -5.35 -3.49 -508.200268 2 1 +1.8594 iter: 105 17:07:03 -5.56 -3.27 -508.198590 2 1 +1.8811 iter: 106 17:08:02 -5.41 -3.47 -508.199211 2 1 +1.9412 iter: 107 17:09:01 -5.75 -3.42 -508.197845 2 1 +1.9542 iter: 108 17:10:00 -5.47 -3.56 -508.198097 2 1 +2.0322 iter: 109 17:11:00 -5.46 -3.61 -508.196214 2 1 +1.9654 iter: 110 17:11:59 -5.43 -3.70 -508.196103 2 1 +1.9577 iter: 111 17:12:58 -5.65 -3.79 -508.196424 2 1 +1.9990 iter: 112 17:13:57 -5.61 -3.63 -508.197980 2 1 +2.0304 iter: 113 17:14:56 -5.91 -3.54 -508.197186 2 1 +2.0604 iter: 114 17:15:55 -5.69 -3.82 -508.199234 2 1 +2.1431 iter: 115 17:16:54 -5.03 -3.76 -508.194920 2 1 +1.8534 iter: 116 17:17:52 -5.53 -3.85 -508.195616 2 1 +1.8653 iter: 117 17:18:51 -5.88 -3.68 -508.195679 2 1 +1.8614 iter: 118 17:19:51 -6.05 -3.73 -508.195064 2 1 +1.8738 iter: 119 17:20:50 -6.00 -3.87 -508.195439 2 1 +1.9092 iter: 120 17:21:49 -6.78 -3.88 -508.195149 2 1 +1.8978 iter: 121 17:22:49 -6.36 -4.02 -508.195049 2 1 +1.8964 Converged after 121 iterations. Dipole moment: (-58.582733, -44.008523, -0.170861) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.864594) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011362) 1 O ( 0.000000, 0.000000, -0.013544) 2 O ( 0.000000, 0.000000, 0.022727) 3 O ( 0.000000, 0.000000, 0.022729) 4 O ( 0.000000, 0.000000, -0.004404) 5 O ( 0.000000, 0.000000, -0.014839) 6 O ( 0.000000, 0.000000, 0.000791) 7 O ( 0.000000, 0.000000, 0.000787) 8 O ( 0.000000, 0.000000, 0.035070) 9 O ( 0.000000, 0.000000, 0.008350) 10 O ( 0.000000, 0.000000, 0.000841) 11 O ( 0.000000, 0.000000, 0.000875) 12 O ( 0.000000, 0.000000, -0.016708) 13 O ( 0.000000, 0.000000, 0.026331) 14 O ( 0.000000, 0.000000, 0.020485) 15 O ( 0.000000, 0.000000, -0.008302) 16 O ( 0.000000, 0.000000, 0.014303) 17 O ( 0.000000, 0.000000, 0.014299) 18 O ( 0.000000, 0.000000, -0.003211) 19 O ( 0.000000, 0.000000, -0.009818) 20 O ( 0.000000, 0.000000, 0.000481) 21 O ( 0.000000, 0.000000, 0.000472) 22 O ( 0.000000, 0.000000, 0.089904) 23 O ( 0.000000, 0.000000, 0.050177) 24 O ( 0.000000, 0.000000, 0.000496) 25 O ( 0.000000, 0.000000, 0.000525) 26 O ( 0.000000, 0.000000, -0.178530) 27 O ( 0.000000, 0.000000, 0.048811) 28 O ( 0.000000, 0.000000, 0.049019) 29 O ( 0.000000, 0.000000, 0.017155) 30 O ( 0.000000, 0.000000, -0.008747) 31 O ( 0.000000, 0.000000, 0.019707) 32 O ( 0.000000, 0.000000, 0.019711) 33 O ( 0.000000, 0.000000, -0.003274) 34 O ( 0.000000, 0.000000, -0.010149) 35 O ( 0.000000, 0.000000, 0.001027) 36 O ( 0.000000, 0.000000, 0.001021) 37 O ( 0.000000, 0.000000, 0.090592) 38 O ( 0.000000, 0.000000, 0.049504) 39 O ( 0.000000, 0.000000, 0.001014) 40 O ( 0.000000, 0.000000, 0.001059) 41 O ( 0.000000, 0.000000, -0.177626) 42 O ( 0.000000, 0.000000, 0.026134) 43 O ( 0.000000, 0.000000, 0.026218) 44 O ( 0.000000, 0.000000, -0.174034) 45 O ( 0.000000, 0.000000, -0.029476) 46 O ( 0.000000, 0.000000, -0.038504) 47 Ru ( 0.000000, 0.000000, 0.437709) 48 Ru ( 0.000000, 0.000000, -0.698685) 49 Ru ( 0.000000, 0.000000, 0.069187) 50 Ru ( 0.000000, 0.000000, -0.064643) 51 Ru ( 0.000000, 0.000000, 0.065191) 52 Ru ( 0.000000, 0.000000, 0.010854) 53 Ru ( 0.000000, 0.000000, 0.453589) 54 Ru ( 0.000000, 0.000000, -0.506016) 55 Ru ( 0.000000, 0.000000, 0.228198) 56 Ru ( 0.000000, 0.000000, 0.436383) 57 Ru ( 0.000000, 0.000000, 0.033257) 58 Ru ( 0.000000, 0.000000, -0.047655) 59 Ru ( 0.000000, 0.000000, 0.135056) 60 Ru ( 0.000000, 0.000000, -0.115473) 61 Ru ( 0.000000, 0.000000, 0.157420) 62 Ru ( 0.000000, 0.000000, -0.765355) 63 Ru ( 0.000000, 0.000000, 0.035423) 64 Ru ( 0.000000, 0.000000, -0.056404) 65 Ru ( 0.000000, 0.000000, 0.139829) 66 Ru ( 0.000000, 0.000000, 0.006368) 67 Ru ( 0.000000, 0.000000, -0.505299) 68 Ni ( 0.000000, 0.000000, 0.754996) 69 Ni ( 0.000000, 0.000000, 0.760212) 70 O ( 0.000000, 0.000000, 0.026345) 71 Ni ( 0.000000, 0.000000, 0.968188) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.987227 Potential: -533.854671 External: +0.000000 XC: -381.331771 Entropy (-ST): -0.414201 Local: +23.211266 -------------------------- Free energy: -508.402150 Extrapolated: -508.195049 Dipole-layer corrected work functions: 5.656686, 6.175064 eV Spin contamination: 4.097307 electrons Fermi level: -5.91588 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.98837 0.26999 -5.92572 0.18303 0 335 -5.98594 0.26747 -5.92535 0.18240 0 336 -5.92288 0.17832 -5.88537 0.11735 0 337 -5.87225 0.09825 -5.83729 0.05733 1 334 -5.99367 0.27525 -5.91013 0.15711 1 335 -5.95931 0.23482 -5.88156 0.11162 1 336 -5.94496 0.21382 -5.81898 0.04196 1 337 -5.89787 0.13697 -5.80150 0.03072 No gap Forces in eV/Ang: 0 O -0.00005 -0.00094 -0.27829 1 O 0.00005 0.02177 0.54405 2 O -0.47721 -0.01423 -0.67686 3 O 0.47719 -0.01425 -0.67685 4 O -0.00067 0.01688 -0.10857 5 O 0.00015 -0.00209 0.42233 6 O 0.02513 -0.01014 -0.06901 7 O -0.02520 -0.01005 -0.06922 8 O 0.00254 -0.00204 0.03098 9 O 0.00061 0.00388 0.10862 10 O 0.02824 -0.01047 -0.01180 11 O -0.02334 -0.00901 -0.01093 12 O -0.00002 -0.00538 0.03348 13 O -0.02082 -0.01491 -0.00332 14 O -0.00001 -0.01115 -0.35096 15 O 0.00007 0.05004 0.38767 16 O -0.50104 -0.00186 -0.68375 17 O 0.50102 -0.00185 -0.68380 18 O -0.00055 0.08513 -0.02013 19 O 0.00034 -0.01294 0.67690 20 O -0.02856 0.00234 -0.05530 21 O 0.02848 0.00231 -0.05529 22 O 0.00076 0.00088 -0.00021 23 O -0.00060 -0.02242 -0.01746 24 O -0.02827 0.00034 -0.00754 25 O 0.03048 0.00061 -0.00710 26 O 0.00640 -0.00561 0.02069 27 O 0.00474 0.00195 0.03266 28 O -0.01386 -0.00135 0.02797 29 O 0.00001 0.01094 -0.35850 30 O 0.00008 -0.07047 0.42220 31 O -0.47950 0.01609 -0.68070 32 O 0.47947 0.01610 -0.68070 33 O -0.00052 -0.09644 -0.05930 34 O 0.00021 0.00275 0.67751 35 O 0.02598 0.00667 -0.06381 36 O -0.02603 0.00659 -0.06401 37 O 0.00110 -0.00050 -0.00893 38 O -0.00041 0.00684 -0.01206 39 O 0.02272 0.00489 -0.01024 40 O -0.01878 0.00456 -0.00962 41 O 0.00336 -0.00276 0.03421 42 O -0.01922 0.01980 -0.00689 43 O 0.01533 0.01090 -0.00440 44 O -0.00002 -0.00222 1.36932 45 O 0.00005 -0.03081 1.44813 46 O 0.00007 0.03642 1.43460 47 Ru 0.00003 -0.00670 1.64851 48 Ru -0.00001 0.07401 -2.43567 49 Ru -0.00023 -0.00482 0.12141 50 Ru -0.00004 -0.00899 -0.28714 51 Ru -0.00094 0.00300 -0.00903 52 Ru -0.00122 -0.00909 0.02305 53 Ru 0.00281 0.00133 0.00090 54 Ru -0.00065 0.00375 -0.01463 55 Ru 0.00005 -0.01451 1.67638 56 Ru -0.00012 0.03066 -2.31179 57 Ru -0.00009 -0.05313 0.10645 58 Ru -0.00013 0.00299 -0.24818 59 Ru -0.00212 0.01557 0.00566 60 Ru -0.00104 0.02486 0.01727 61 Ru 0.00004 0.01919 1.69082 62 Ru -0.00002 -0.10052 -2.47362 63 Ru -0.00008 0.05057 0.11978 64 Ru 0.00000 0.00930 -0.28488 65 Ru -0.00140 -0.00919 0.01039 66 Ru -0.00059 -0.00779 0.01133 67 Ru 0.00119 0.00691 -0.02470 68 Ni 0.00219 0.01000 0.02672 69 Ni 0.00046 -0.01099 0.02872 70 O 0.01965 -0.00536 0.00052 71 Ni 0.00027 -0.00210 0.01732 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O ORu O O Ru 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 3.197632 0.000948 20.121264 ( 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 -0.001681 -0.002143 23.423112 ( 0.0000, 0.0000, 0.0000) 9 O 3.197076 0.000203 22.655388 ( 0.0000, 0.0000, 0.0000) 10 O 1.249894 1.537868 21.413591 ( 0.0000, 0.0000, 0.0000) 11 O 5.146401 1.538438 21.413248 ( 0.0000, 0.0000, 0.0000) 12 O -0.000464 -0.001006 25.820147 ( 0.0000, 0.0000, 0.0000) 13 O 4.405295 1.548819 24.706705 ( 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 3.197522 3.142317 20.139407 ( 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 -0.001712 3.057698 23.378746 ( 0.0000, 0.0000, 0.0000) 23 O 3.197104 3.109054 22.596947 ( 0.0000, 0.0000, 0.0000) 24 O 1.229671 4.661340 21.426914 ( 0.0000, 0.0000, 0.0000) 25 O 5.166041 4.661089 21.426940 ( 0.0000, 0.0000, 0.0000) 26 O -0.002599 2.996388 25.938993 ( 0.0000, 0.0000, 0.0000) 27 O 4.408122 4.663752 24.869375 ( 0.0000, 0.0000, 0.0000) 28 O 1.981541 4.662389 24.869063 ( 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 3.197579 6.182294 20.135963 ( 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 -0.002070 6.265001 23.378141 ( 0.0000, 0.0000, 0.0000) 38 O 3.197295 6.214282 22.594545 ( 0.0000, 0.0000, 0.0000) 39 O 1.248548 7.784182 21.413192 ( 0.0000, 0.0000, 0.0000) 40 O 5.147270 7.784189 21.412947 ( 0.0000, 0.0000, 0.0000) 41 O -0.002206 6.328837 25.942767 ( 0.0000, 0.0000, 0.0000) 42 O 4.402605 7.775648 24.708727 ( 0.0000, 0.0000, 0.0000) 43 O 1.986798 7.773479 24.707140 ( 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 -0.000236 -0.001077 21.449384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197607 1.566304 21.395752 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195652 -0.000294 24.494605 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001655 1.611655 24.781810 ( 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 -0.000155 3.098332 21.459625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197459 4.663111 21.428809 ( 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 -0.000297 6.225333 21.460376 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197508 7.757981 21.394186 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001638 7.714139 24.782277 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195794 6.143920 24.566547 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195708 3.179723 24.566166 ( 0.0000, 0.0000, 1.1000) 70 O 1.986879 1.552853 24.707551 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001890 4.662912 24.700723 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:25:01 -1.78 +inf -509.822181 3 1 +2.2166 iter: 2 17:26:00 -1.93 -1.97 -529.602354 4 1 +3.9089 iter: 3 17:26:59 -2.19 -1.48 -508.257976 3 1 +2.0098 iter: 4 17:27:58 -2.92 -2.56 -508.201266 3 1 +2.0069 iter: 5 17:28:57 -3.42 -2.78 -508.181575 2 1 +2.0201 iter: 6 17:29:56 -3.72 -2.89 -508.176258 3 1 +2.0768 iter: 7 17:30:55 -4.26 -2.97 -508.180407 2 1 +2.0628 iter: 8 17:31:55 -4.45 -2.90 -508.181546 2 1 +2.1429 iter: 9 17:32:54 -4.42 -2.93 -508.170741 3 1 +2.1457 iter: 10 17:33:53 -4.20 -3.09 -508.169119 3 1 +2.1549 iter: 11 17:34:51 -4.17 -3.14 -508.167246 2 1 +2.1910 iter: 12 17:35:51 -4.22 -3.25 -508.167226 2 1 +2.2428 iter: 13 17:36:50 -4.88 -3.33 -508.166379 2 1 +2.2173 iter: 14 17:37:50 -4.83 -3.35 -508.168841 2 1 +2.2420 iter: 15 17:38:49 -4.99 -3.27 -508.166022 2 1 +2.2340 iter: 16 17:39:48 -5.08 -3.45 -508.165740 2 1 +2.2309 iter: 17 17:40:47 -5.29 -3.51 -508.165753 2 1 +2.2312 iter: 18 17:41:46 -5.58 -3.56 -508.165730 2 1 +2.2276 iter: 19 17:42:45 -5.89 -3.52 -508.166540 2 1 +2.2409 iter: 20 17:43:44 -6.25 -3.48 -508.166312 2 1 +2.2420 iter: 21 17:44:43 -5.73 -3.52 -508.166484 2 1 +2.2549 iter: 22 17:45:42 -5.48 -3.56 -508.167946 2 1 +2.2889 iter: 23 17:46:41 -5.46 -3.51 -508.166810 2 1 +2.2252 iter: 24 17:47:40 -5.54 -3.41 -508.166833 2 1 +2.2759 iter: 25 17:48:39 -5.57 -3.60 -508.165929 2 1 +2.2609 iter: 26 17:49:37 -5.48 -3.77 -508.165784 2 1 +2.2586 iter: 27 17:50:36 -5.67 -3.87 -508.165499 2 1 +2.2462 iter: 28 17:51:35 -6.20 -3.85 -508.165838 2 1 +2.2543 iter: 29 17:52:34 -6.30 -3.93 -508.165589 2 1 +2.2447 iter: 30 17:53:33 -6.75 -4.04 -508.165704 2 1 +2.2495 Converged after 30 iterations. Dipole moment: (-58.764331, -44.175886, -0.180597) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.257918) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010795) 1 O ( 0.000000, 0.000000, -0.002951) 2 O ( 0.000000, 0.000000, 0.020120) 3 O ( 0.000000, 0.000000, 0.020122) 4 O ( 0.000000, 0.000000, -0.004988) 5 O ( 0.000000, 0.000000, -0.014421) 6 O ( 0.000000, 0.000000, 0.000603) 7 O ( 0.000000, 0.000000, 0.000591) 8 O ( 0.000000, 0.000000, 0.035525) 9 O ( 0.000000, 0.000000, 0.008729) 10 O ( 0.000000, 0.000000, 0.000879) 11 O ( 0.000000, 0.000000, 0.000913) 12 O ( 0.000000, 0.000000, -0.018502) 13 O ( 0.000000, 0.000000, 0.023911) 14 O ( 0.000000, 0.000000, 0.017972) 15 O ( 0.000000, 0.000000, -0.003099) 16 O ( 0.000000, 0.000000, 0.012599) 17 O ( 0.000000, 0.000000, 0.012597) 18 O ( 0.000000, 0.000000, -0.003876) 19 O ( 0.000000, 0.000000, -0.009690) 20 O ( 0.000000, 0.000000, 0.000171) 21 O ( 0.000000, 0.000000, 0.000168) 22 O ( 0.000000, 0.000000, 0.088069) 23 O ( 0.000000, 0.000000, 0.049448) 24 O ( 0.000000, 0.000000, 0.000691) 25 O ( 0.000000, 0.000000, 0.000790) 26 O ( 0.000000, 0.000000, -0.178484) 27 O ( 0.000000, 0.000000, 0.049853) 28 O ( 0.000000, 0.000000, 0.050020) 29 O ( 0.000000, 0.000000, 0.017326) 30 O ( 0.000000, 0.000000, -0.003366) 31 O ( 0.000000, 0.000000, 0.019584) 32 O ( 0.000000, 0.000000, 0.019590) 33 O ( 0.000000, 0.000000, -0.004046) 34 O ( 0.000000, 0.000000, -0.009680) 35 O ( 0.000000, 0.000000, 0.000734) 36 O ( 0.000000, 0.000000, 0.000720) 37 O ( 0.000000, 0.000000, 0.087844) 38 O ( 0.000000, 0.000000, 0.049816) 39 O ( 0.000000, 0.000000, 0.000843) 40 O ( 0.000000, 0.000000, 0.000894) 41 O ( 0.000000, 0.000000, -0.181209) 42 O ( 0.000000, 0.000000, 0.024045) 43 O ( 0.000000, 0.000000, 0.023374) 44 O ( 0.000000, 0.000000, -0.170171) 45 O ( 0.000000, 0.000000, 0.015739) 46 O ( 0.000000, 0.000000, 0.006607) 47 Ru ( 0.000000, 0.000000, 0.447939) 48 Ru ( 0.000000, 0.000000, -0.653586) 49 Ru ( 0.000000, 0.000000, 0.047308) 50 Ru ( 0.000000, 0.000000, -0.057338) 51 Ru ( 0.000000, 0.000000, 0.065353) 52 Ru ( 0.000000, 0.000000, 0.015848) 53 Ru ( 0.000000, 0.000000, 0.405406) 54 Ru ( 0.000000, 0.000000, -0.498271) 55 Ru ( 0.000000, 0.000000, 0.157226) 56 Ru ( 0.000000, 0.000000, 0.723957) 57 Ru ( 0.000000, 0.000000, 0.017889) 58 Ru ( 0.000000, 0.000000, -0.039042) 59 Ru ( 0.000000, 0.000000, 0.138960) 60 Ru ( 0.000000, 0.000000, -0.134834) 61 Ru ( 0.000000, 0.000000, 0.156616) 62 Ru ( 0.000000, 0.000000, -0.711271) 63 Ru ( 0.000000, 0.000000, 0.017834) 64 Ru ( 0.000000, 0.000000, -0.055535) 65 Ru ( 0.000000, 0.000000, 0.137218) 66 Ru ( 0.000000, 0.000000, 0.016589) 67 Ru ( 0.000000, 0.000000, -0.507237) 68 Ni ( 0.000000, 0.000000, 0.784499) 69 Ni ( 0.000000, 0.000000, 0.783370) 70 O ( 0.000000, 0.000000, 0.023364) 71 Ni ( 0.000000, 0.000000, 0.936726) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.092555 Potential: -533.943707 External: +0.000000 XC: -381.363968 Entropy (-ST): -0.405125 Local: +23.251979 -------------------------- Free energy: -508.368266 Extrapolated: -508.165704 Dipole-layer corrected work functions: 5.656499, 6.204416 eV Spin contamination: 3.911897 electrons Fermi level: -5.93046 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00564 0.27271 -5.94084 0.18391 0 335 -5.99769 0.26442 -5.92346 0.15502 0 336 -5.96140 0.21665 -5.91168 0.13573 0 337 -5.89226 0.10593 -5.84653 0.05243 1 334 -6.01947 0.28524 -5.89702 0.11293 1 335 -5.98134 0.24484 -5.87380 0.08119 1 336 -5.97211 0.23233 -5.83443 0.04260 1 337 -5.92115 0.15119 -5.80775 0.02638 No gap Forces in eV/Ang: 0 O 0.00009 -0.00261 -0.26627 1 O 0.00003 0.02281 0.39069 2 O -0.45058 -0.00882 -0.67915 3 O 0.45053 -0.00886 -0.67916 4 O 0.00162 -0.02220 0.28628 5 O 0.00087 -0.00274 0.43143 6 O 0.02958 0.00188 -0.07418 7 O -0.02971 0.00179 -0.07428 8 O 0.00622 0.01947 -0.31649 9 O 0.00188 -0.02442 -0.50464 10 O -0.16540 0.08176 0.02846 11 O 0.13998 0.07337 0.02693 12 O -0.00134 0.01326 0.01364 13 O 0.06795 0.07267 0.06394 14 O 0.00000 -0.01642 -0.35552 15 O 0.00010 0.02167 0.42985 16 O -0.58028 0.00106 -0.69276 17 O 0.58025 0.00109 -0.69278 18 O 0.00105 -0.36094 0.28756 19 O 0.00103 -0.02985 0.66577 20 O 0.01431 -0.00279 -0.12382 21 O -0.01451 -0.00268 -0.12400 22 O -0.00308 -0.00669 -0.00769 23 O 0.00572 0.12163 0.00729 24 O 0.19886 0.00052 0.06101 25 O -0.21207 0.00078 0.05833 26 O -0.00027 -0.16278 -0.11300 27 O -0.12489 -0.02572 -0.02445 28 O 0.18131 -0.00603 -0.02414 29 O 0.00006 0.01746 -0.35609 30 O 0.00010 -0.04302 0.44965 31 O -0.46324 0.00805 -0.68035 32 O 0.46312 0.00807 -0.68035 33 O 0.00128 0.36831 0.35064 34 O 0.00047 0.01852 0.66347 35 O 0.03320 0.00008 -0.06999 36 O -0.03327 0.00024 -0.06999 37 O -0.00295 0.01645 0.02046 38 O 0.00353 -0.08525 0.03531 39 O -0.14196 -0.04063 0.02434 40 O 0.12297 -0.03959 0.02237 41 O 0.00137 0.18165 -0.16570 42 O 0.10254 -0.08173 0.05630 43 O -0.06001 -0.05521 0.05444 44 O -0.00002 0.00337 1.43935 45 O 0.00004 0.08389 1.38135 46 O 0.00007 -0.08627 1.38253 47 Ru 0.00005 -0.00732 1.63746 48 Ru 0.00001 0.12089 -2.36883 49 Ru -0.00029 0.00402 -0.05582 50 Ru -0.00027 -0.01411 -0.29705 51 Ru 0.00847 -0.01583 0.12053 52 Ru 0.00607 -0.04157 -0.15754 53 Ru -0.01385 -0.00468 0.39696 54 Ru -0.00139 0.12674 0.09018 55 Ru 0.00008 -0.01526 1.68592 56 Ru -0.00014 0.00575 -2.50732 57 Ru -0.00035 0.05001 0.01641 58 Ru 0.00003 0.00380 -0.22806 59 Ru 0.00880 -0.06644 0.02827 60 Ru 0.00347 -0.04415 -0.07446 61 Ru 0.00007 0.02202 1.68921 62 Ru 0.00013 -0.12598 -2.40217 63 Ru -0.00034 -0.05582 -0.01348 64 Ru -0.00034 0.01341 -0.30069 65 Ru 0.00724 0.03636 0.01375 66 Ru 0.00407 0.07258 -0.15156 67 Ru -0.01315 -0.18494 0.12261 68 Ni -0.01373 -0.02816 -0.00190 69 Ni -0.00098 0.06384 0.00900 70 O -0.04957 0.03715 0.05512 71 Ni -0.00622 0.00733 0.10512 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O O Ni Ru O O OOu O O Ru Ru O O Ou O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197541 -0.000927 20.138740 ( 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 -0.000901 -0.001208 23.397339 ( 0.0000, 0.0000, 0.0000) 9 O 3.197373 -0.000655 22.650456 ( 0.0000, 0.0000, 0.0000) 10 O 1.241589 1.544402 21.417394 ( 0.0000, 0.0000, 0.0000) 11 O 5.153307 1.544324 21.417028 ( 0.0000, 0.0000, 0.0000) 12 O -0.001086 -0.000570 25.808811 ( 0.0000, 0.0000, 0.0000) 13 O 4.406941 1.556118 24.716732 ( 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 3.197574 3.114268 20.154453 ( 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 -0.002046 3.063182 23.381372 ( 0.0000, 0.0000, 0.0000) 23 O 3.197332 3.117524 22.604197 ( 0.0000, 0.0000, 0.0000) 24 O 1.240149 4.661348 21.428816 ( 0.0000, 0.0000, 0.0000) 25 O 5.154569 4.661258 21.428126 ( 0.0000, 0.0000, 0.0000) 26 O -0.003671 2.986487 25.939169 ( 0.0000, 0.0000, 0.0000) 27 O 4.400583 4.662629 24.873098 ( 0.0000, 0.0000, 0.0000) 28 O 1.990028 4.662617 24.871595 ( 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 3.197578 6.210780 20.155072 ( 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 -0.002171 6.260728 23.381468 ( 0.0000, 0.0000, 0.0000) 38 O 3.197393 6.206948 22.603230 ( 0.0000, 0.0000, 0.0000) 39 O 1.241438 7.779905 21.417119 ( 0.0000, 0.0000, 0.0000) 40 O 5.153411 7.780036 21.416794 ( 0.0000, 0.0000, 0.0000) 41 O -0.003052 6.338443 25.939964 ( 0.0000, 0.0000, 0.0000) 42 O 4.406773 7.768124 24.717430 ( 0.0000, 0.0000, 0.0000) 43 O 1.985447 7.767574 24.716578 ( 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 -0.000295 -0.000905 21.449476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197475 1.563539 21.401571 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196183 -0.000857 24.513423 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001637 1.614812 24.779345 ( 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 -0.000360 3.100787 21.462128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197412 4.661948 21.430109 ( 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 -0.000416 6.223046 21.461883 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197439 7.761313 21.401807 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001644 7.709519 24.779798 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195730 6.142050 24.569735 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195751 3.182611 24.569931 ( 0.0000, 0.0000, 1.1000) 70 O 1.985345 1.556571 24.716145 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002239 4.662513 24.713600 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:55:46 -1.90 +inf -510.258612 3 1 +2.3784 iter: 2 17:56:45 -1.90 -1.95 -534.136575 3 1 +1.4381 iter: 3 17:57:44 -2.19 -1.42 -508.288397 4 1 +1.8624 iter: 4 17:58:42 -3.05 -2.52 -508.225929 2 1 +1.7579 iter: 5 17:59:41 -3.52 -2.67 -508.191037 2 1 +1.7032 iter: 6 18:00:40 -3.79 -2.87 -508.193520 2 1 +1.6509 iter: 7 18:01:40 -3.91 -2.95 -508.202931 3 1 +1.5846 iter: 8 18:02:39 -4.45 -2.93 -508.195207 2 1 +1.5759 iter: 9 18:03:37 -4.61 -3.02 -508.191863 2 1 +1.5669 iter: 10 18:04:36 -4.43 -3.09 -508.189924 2 1 +1.5810 iter: 11 18:05:35 -4.30 -3.17 -508.192480 3 1 +1.6333 iter: 12 18:06:34 -5.03 -3.21 -508.189347 2 1 +1.5690 iter: 13 18:07:33 -4.93 -3.26 -508.189908 2 1 +1.5434 iter: 14 18:08:32 -4.68 -3.32 -508.186190 2 1 +1.6953 iter: 15 18:09:31 -4.71 -3.34 -508.189021 2 1 +1.6861 iter: 16 18:10:30 -4.80 -3.41 -508.184907 2 1 +1.7556 iter: 17 18:11:29 -4.91 -3.33 -508.185852 2 1 +1.8570 iter: 18 18:12:28 -5.09 -3.43 -508.183396 2 1 +1.6331 iter: 19 18:13:26 -5.20 -3.45 -508.185419 2 1 +1.6767 iter: 20 18:14:25 -5.46 -3.55 -508.184408 2 1 +1.6400 iter: 21 18:15:24 -5.00 -3.55 -508.190864 2 1 +1.8241 iter: 22 18:16:23 -5.56 -3.42 -508.190407 2 1 +1.7802 iter: 23 18:17:22 -5.21 -3.41 -508.191525 2 1 +1.6901 iter: 24 18:18:25 -5.11 -3.46 -508.197523 3 1 +1.7500 iter: 25 18:19:24 -5.41 -3.28 -508.190458 2 1 +1.6529 iter: 26 18:20:24 -5.47 -3.53 -508.190019 2 1 +1.5885 iter: 27 18:21:23 -5.39 -3.56 -508.191775 2 1 +1.5290 iter: 28 18:22:21 -5.30 -3.54 -508.190686 2 1 +1.6837 iter: 29 18:23:21 -5.28 -3.53 -508.193258 2 1 +1.5730 iter: 30 18:24:19 -5.27 -3.49 -508.194280 2 1 +1.6222 iter: 31 18:25:18 -5.26 -3.46 -508.197281 2 1 +1.5434 iter: 32 18:26:17 -5.45 -3.27 -508.196186 2 1 +1.5611 iter: 33 18:27:17 -5.29 -3.28 -508.194989 2 1 +1.6110 iter: 34 18:28:16 -5.65 -3.50 -508.194566 2 1 +1.6222 iter: 35 18:29:15 -5.48 -3.53 -508.194922 2 1 +1.6783 iter: 36 18:30:14 -5.49 -3.56 -508.194661 2 1 +1.6796 iter: 37 18:31:13 -5.64 -3.58 -508.195944 2 1 +1.7364 iter: 38 18:32:12 -5.57 -3.51 -508.194666 2 1 +1.7161 iter: 39 18:33:11 -5.79 -3.74 -508.194866 2 1 +1.7374 iter: 40 18:34:10 -5.70 -3.77 -508.195149 2 1 +1.7792 iter: 41 18:35:10 -6.12 -3.86 -508.195367 2 1 +1.7957 iter: 42 18:36:10 -6.36 -3.84 -508.194969 2 1 +1.7595 iter: 43 18:37:09 -6.07 -3.90 -508.194937 2 1 +1.7335 iter: 44 18:38:08 -5.94 -3.91 -508.195167 2 1 +1.7362 iter: 45 18:39:07 -6.26 -3.95 -508.195175 2 1 +1.7563 iter: 46 18:40:05 -6.37 -3.93 -508.195527 2 1 +1.7751 iter: 47 18:41:04 -6.83 -3.93 -508.195332 2 1 +1.7765 iter: 48 18:42:03 -5.89 -3.95 -508.196383 2 1 +1.7860 iter: 49 18:43:02 -5.60 -3.80 -508.196804 2 1 +1.7991 iter: 50 18:44:01 -5.87 -3.77 -508.197487 2 1 +1.8187 iter: 51 18:45:00 -6.61 -3.67 -508.197105 2 1 +1.8149 iter: 52 18:45:59 -6.50 -3.71 -508.197146 2 1 +1.8418 iter: 53 18:46:58 -6.26 -3.72 -508.196438 2 1 +1.8053 iter: 54 18:47:57 -6.44 -3.80 -508.196690 2 1 +1.8352 iter: 55 18:48:56 -6.66 -3.82 -508.196594 2 1 +1.8408 iter: 56 18:49:55 -6.65 -3.85 -508.196944 2 1 +1.8615 iter: 57 18:50:54 -6.61 -3.82 -508.196742 2 1 +1.8564 iter: 58 18:51:53 -6.02 -3.90 -508.196528 2 1 +1.8658 iter: 59 18:52:52 -5.92 -3.96 -508.196546 2 1 +1.8974 iter: 60 18:53:51 -5.78 -3.93 -508.196642 2 1 +1.8188 iter: 61 18:54:51 -5.52 -3.95 -508.196999 2 1 +1.7685 iter: 62 18:55:50 -6.27 -3.84 -508.197723 2 1 +1.7797 iter: 63 18:56:49 -6.33 -3.71 -508.196944 2 1 +1.7764 iter: 64 18:57:49 -6.10 -3.85 -508.196727 2 1 +1.8000 iter: 65 18:58:48 -6.57 -3.88 -508.196601 2 1 +1.7972 iter: 66 18:59:46 -6.72 -3.92 -508.196938 2 1 +1.8340 iter: 67 19:00:45 -6.92 -3.85 -508.196757 2 1 +1.8133 iter: 68 19:01:44 -6.47 -3.91 -508.196591 2 1 +1.7954 iter: 69 19:02:42 -6.54 -3.92 -508.196769 2 1 +1.8204 iter: 70 19:03:41 -6.71 -3.94 -508.196748 2 1 +1.8330 iter: 71 19:04:40 -6.98 -3.98 -508.196866 2 1 +1.8218 iter: 72 19:05:39 -6.69 -3.93 -508.196719 2 1 +1.8217 iter: 73 19:06:38 -6.87 -4.03 -508.196836 2 1 +1.8432 Converged after 73 iterations. Dipole moment: (-58.617026, -44.039994, -0.172001) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.815509) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011681) 1 O ( 0.000000, 0.000000, -0.015913) 2 O ( 0.000000, 0.000000, 0.022996) 3 O ( 0.000000, 0.000000, 0.022998) 4 O ( 0.000000, 0.000000, -0.004048) 5 O ( 0.000000, 0.000000, -0.015397) 6 O ( 0.000000, 0.000000, 0.000897) 7 O ( 0.000000, 0.000000, 0.000892) 8 O ( 0.000000, 0.000000, 0.035766) 9 O ( 0.000000, 0.000000, 0.008687) 10 O ( 0.000000, 0.000000, 0.000955) 11 O ( 0.000000, 0.000000, 0.000989) 12 O ( 0.000000, 0.000000, -0.019239) 13 O ( 0.000000, 0.000000, 0.026016) 14 O ( 0.000000, 0.000000, 0.019476) 15 O ( 0.000000, 0.000000, -0.008946) 16 O ( 0.000000, 0.000000, 0.016149) 17 O ( 0.000000, 0.000000, 0.016146) 18 O ( 0.000000, 0.000000, -0.003461) 19 O ( 0.000000, 0.000000, -0.010540) 20 O ( 0.000000, 0.000000, 0.000570) 21 O ( 0.000000, 0.000000, 0.000563) 22 O ( 0.000000, 0.000000, 0.091133) 23 O ( 0.000000, 0.000000, 0.050243) 24 O ( 0.000000, 0.000000, 0.000823) 25 O ( 0.000000, 0.000000, 0.000864) 26 O ( 0.000000, 0.000000, -0.178930) 27 O ( 0.000000, 0.000000, 0.049057) 28 O ( 0.000000, 0.000000, 0.049257) 29 O ( 0.000000, 0.000000, 0.019509) 30 O ( 0.000000, 0.000000, -0.009245) 31 O ( 0.000000, 0.000000, 0.023164) 32 O ( 0.000000, 0.000000, 0.023169) 33 O ( 0.000000, 0.000000, -0.003411) 34 O ( 0.000000, 0.000000, -0.010461) 35 O ( 0.000000, 0.000000, 0.000959) 36 O ( 0.000000, 0.000000, 0.000953) 37 O ( 0.000000, 0.000000, 0.090987) 38 O ( 0.000000, 0.000000, 0.049928) 39 O ( 0.000000, 0.000000, 0.000952) 40 O ( 0.000000, 0.000000, 0.000997) 41 O ( 0.000000, 0.000000, -0.179247) 42 O ( 0.000000, 0.000000, 0.025898) 43 O ( 0.000000, 0.000000, 0.025876) 44 O ( 0.000000, 0.000000, -0.179214) 45 O ( 0.000000, 0.000000, -0.043944) 46 O ( 0.000000, 0.000000, -0.046844) 47 Ru ( 0.000000, 0.000000, 0.455831) 48 Ru ( 0.000000, 0.000000, -0.746013) 49 Ru ( 0.000000, 0.000000, 0.074914) 50 Ru ( 0.000000, 0.000000, -0.066093) 51 Ru ( 0.000000, 0.000000, 0.068113) 52 Ru ( 0.000000, 0.000000, 0.006627) 53 Ru ( 0.000000, 0.000000, 0.452970) 54 Ru ( 0.000000, 0.000000, -0.511740) 55 Ru ( 0.000000, 0.000000, 0.215350) 56 Ru ( 0.000000, 0.000000, 0.398643) 57 Ru ( 0.000000, 0.000000, 0.037832) 58 Ru ( 0.000000, 0.000000, -0.053585) 59 Ru ( 0.000000, 0.000000, 0.145096) 60 Ru ( 0.000000, 0.000000, -0.115087) 61 Ru ( 0.000000, 0.000000, 0.225422) 62 Ru ( 0.000000, 0.000000, -0.767926) 63 Ru ( 0.000000, 0.000000, 0.037787) 64 Ru ( 0.000000, 0.000000, -0.066385) 65 Ru ( 0.000000, 0.000000, 0.144888) 66 Ru ( 0.000000, 0.000000, 0.005592) 67 Ru ( 0.000000, 0.000000, -0.513517) 68 Ni ( 0.000000, 0.000000, 0.756951) 69 Ni ( 0.000000, 0.000000, 0.760876) 70 O ( 0.000000, 0.000000, 0.025956) 71 Ni ( 0.000000, 0.000000, 0.967522) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.536786 Potential: -533.403249 External: +0.000000 XC: -381.338261 Entropy (-ST): -0.412806 Local: +23.214290 -------------------------- Free energy: -508.403239 Extrapolated: -508.196836 Dipole-layer corrected work functions: 5.656588, 6.178425 eV Spin contamination: 4.227910 electrons Fermi level: -5.91751 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99212 0.27214 -5.92968 0.18686 0 335 -5.98849 0.26843 -5.92940 0.18639 0 336 -5.91703 0.16588 -5.89117 0.12376 0 337 -5.87870 0.10506 -5.84123 0.05955 1 334 -5.99648 0.27638 -5.91716 0.16609 1 335 -5.96182 0.23603 -5.87800 0.10404 1 336 -5.94239 0.20730 -5.82324 0.04392 1 337 -5.89609 0.13150 -5.80102 0.02956 No gap Forces in eV/Ang: 0 O -0.00004 -0.00048 -0.27643 1 O 0.00006 -0.00389 0.56144 2 O -0.47608 -0.01463 -0.67770 3 O 0.47605 -0.01466 -0.67769 4 O -0.00048 0.00667 -0.03645 5 O 0.00013 -0.00237 0.41914 6 O 0.02487 -0.00796 -0.06954 7 O -0.02493 -0.00789 -0.06980 8 O 0.00129 0.00011 -0.01961 9 O 0.00071 -0.00053 0.02333 10 O -0.00936 0.00894 -0.00341 11 O 0.00884 0.00854 -0.00309 12 O 0.00050 -0.00186 0.02319 13 O -0.00630 0.00574 0.01964 14 O -0.00001 -0.01378 -0.35541 15 O 0.00008 0.06955 0.38937 16 O -0.48832 0.00028 -0.68576 17 O 0.48830 0.00030 -0.68580 18 O 0.00002 -0.01096 0.03871 19 O 0.00038 -0.01522 0.67334 20 O -0.02419 0.00003 -0.06923 21 O 0.02411 0.00001 -0.06928 22 O -0.00002 -0.00426 -0.00568 23 O 0.00030 0.00609 -0.00966 24 O 0.01851 0.00122 0.00922 25 O -0.02025 0.00176 0.00794 26 O 0.00347 -0.04436 0.01406 27 O -0.02340 -0.00024 0.02682 28 O 0.02101 0.00056 0.02140 29 O 0.00001 0.01238 -0.35499 30 O 0.00008 -0.06486 0.39439 31 O -0.48453 0.01434 -0.67835 32 O 0.48449 0.01435 -0.67834 33 O 0.00006 0.00848 0.02627 34 O 0.00019 0.00610 0.67478 35 O 0.02504 0.00625 -0.07014 36 O -0.02507 0.00620 -0.07039 37 O 0.00027 0.00495 -0.00713 38 O 0.00027 -0.01210 0.00047 39 O -0.00948 -0.00655 -0.00267 40 O 0.00938 -0.00651 -0.00241 41 O 0.00136 0.04242 0.01361 42 O -0.00038 -0.00341 0.01459 43 O 0.00454 -0.00731 0.01599 44 O -0.00002 -0.00855 1.36531 45 O 0.00005 -0.05345 1.47216 46 O 0.00007 0.06321 1.46523 47 Ru 0.00003 0.00381 1.64098 48 Ru -0.00001 0.09462 -2.48891 49 Ru -0.00020 -0.00417 0.10206 50 Ru -0.00009 -0.00460 -0.29388 51 Ru 0.00007 -0.00054 -0.00953 52 Ru -0.00098 -0.00129 0.00735 53 Ru 0.00237 -0.00066 0.01864 54 Ru -0.00004 -0.01011 -0.02269 55 Ru 0.00005 -0.02620 1.67571 56 Ru -0.00013 -0.00319 -2.30368 57 Ru -0.00012 -0.03989 0.09456 58 Ru -0.00015 -0.00066 -0.25043 59 Ru -0.00133 0.00830 -0.00093 60 Ru -0.00075 0.00824 -0.00997 61 Ru 0.00005 0.02231 1.67621 62 Ru -0.00001 -0.09329 -2.50046 63 Ru -0.00008 0.04008 0.10443 64 Ru -0.00007 0.00805 -0.29316 65 Ru -0.00072 -0.00490 0.00480 66 Ru -0.00044 -0.00522 0.00104 67 Ru 0.00147 0.01508 -0.02513 68 Ni 0.00061 0.00814 0.02554 69 Ni -0.00033 -0.00641 0.02561 70 O 0.00665 0.00631 0.02039 71 Ni 0.00009 -0.00026 0.02856 Writing to Ni-BCD246-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 26.171 26.170 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 551.898 551.898 0.8% | Hamiltonian: 24.547 0.016 0.0% | Atomic: 0.019 0.018 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.021 0.021 0.0% | Communicate: 12.465 12.465 0.0% | Hartree integrate/restrict: 0.257 0.257 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.857 2.144 0.0% | Communicate bwd 0: 0.702 0.702 0.0% | Communicate bwd 1: 0.753 0.753 0.0% | Communicate fwd 0: 0.635 0.635 0.0% | Communicate fwd 1: 0.792 0.792 0.0% | fft: 0.365 0.365 0.0% | fft2: 0.465 0.465 0.0% | XC 3D grid: 5.887 5.887 0.0% | vbar: 0.025 0.025 0.0% | LCAO initialization: 12.963 1.035 0.0% | LCAO eigensolver: 2.713 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.671 1.671 0.0% | Orbital Layouts: 1.026 1.026 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.011 0.011 0.0% | LCAO to grid: 7.787 7.787 0.0% | Set positions (LCAO WFS): 1.429 1.071 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.132 0.132 0.0% | mktci: 0.220 0.220 0.0% | Redistribute: 0.049 0.049 0.0% | SCF-cycle: 66738.194 1890.913 2.7% || Davidson: 63752.929 11239.690 16.2% |-----| Apply hamiltonian: 1532.802 1532.802 2.2% || Subspace diag: 9160.954 0.706 0.0% | calc_h_matrix: 3716.435 2427.896 3.5% || Apply hamiltonian: 1288.540 1288.540 1.9% || diagonalize: 552.918 552.918 0.8% | rotate_psi: 4890.894 4890.894 7.1% |--| calc. matrices: 25994.427 17888.759 25.9% |---------| Apply hamiltonian: 8105.668 8105.668 11.7% |----| diagonalize: 5995.778 5995.778 8.7% |--| rotate_psi: 9829.278 9829.278 14.2% |-----| Density: 150.011 0.037 0.0% | Atomic density matrices: 23.419 23.419 0.0% | Mix: 9.197 9.197 0.0% | Multipole moments: 1.470 1.470 0.0% | Pseudo density: 115.888 115.840 0.2% | Symmetrize density: 0.048 0.048 0.0% | Hamiltonian: 729.877 0.478 0.0% | Atomic: 0.584 0.575 0.0% | XC Correction: 0.010 0.010 0.0% | Calculate atomic Hamiltonians: 0.623 0.623 0.0% | Communicate: 362.844 362.844 0.5% | Hartree integrate/restrict: 7.815 7.815 0.0% | Poisson: 177.838 65.086 0.1% | Communicate bwd 0: 21.294 21.294 0.0% | Communicate bwd 1: 23.042 23.042 0.0% | Communicate fwd 0: 19.285 19.285 0.0% | Communicate fwd 1: 24.004 24.004 0.0% | fft: 11.070 11.070 0.0% | fft2: 14.057 14.057 0.0% | XC 3D grid: 178.959 178.959 0.3% | vbar: 0.736 0.736 0.0% | Orthonormalize: 214.464 0.048 0.0% | calc_s_matrix: 37.333 37.333 0.1% | inverse-cholesky: 97.002 97.002 0.1% | projections: 0.005 0.005 0.0% | rotate_psi_s: 80.076 80.076 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1814.246 1814.246 2.6% || ------------------------------------------------------------------- Total: 69168.069 100.0% Memory usage: 459.14 MiB Date: Fri Oct 7 19:06:55 2022