___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node491.cluster Date: Thu Oct 27 05:35:56 2022 Arch: x86_64 Pid: 33493 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: -2892377.409877 Spin-polarized calculation. Magnetic moment: 2.200000 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: 83.48 MiB Calculator: 227.31 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 218.89 MiB Arrays psit_nG: 143.79 MiB Eigensolver: 74.05 MiB Projections: 0.49 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: 502 Number of bands in calculation: 409 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: 409 bands from LCAO basis set ORu O O O Ni Ru OO 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 3.197484 -0.002570 20.149873 ( 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 -0.001405 -0.003474 23.411832 ( 0.0000, 0.0000, 0.0000) 9 O 3.197354 -0.002113 22.821719 ( 0.0000, 0.0000, 0.0000) 10 O 1.241347 1.535546 21.424809 ( 0.0000, 0.0000, 0.0000) 11 O 5.153054 1.535422 21.424522 ( 0.0000, 0.0000, 0.0000) 12 O 4.456263 1.537154 24.808493 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197357 3.094798 20.178370 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001085 3.084516 23.370843 ( 0.0000, 0.0000, 0.0000) 22 O 3.197360 3.077506 22.601675 ( 0.0000, 0.0000, 0.0000) 23 O 1.241857 4.659393 21.425854 ( 0.0000, 0.0000, 0.0000) 24 O 5.152490 4.659623 21.424807 ( 0.0000, 0.0000, 0.0000) 25 O -0.002640 3.140559 25.869883 ( 0.0000, 0.0000, 0.0000) 26 O 4.450957 4.659099 24.729036 ( 0.0000, 0.0000, 0.0000) 27 O 1.942684 4.659507 24.730558 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197265 6.226606 20.178607 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001279 6.228026 23.367759 ( 0.0000, 0.0000, 0.0000) 37 O 3.197389 6.242002 22.602078 ( 0.0000, 0.0000, 0.0000) 38 O 1.240869 7.788317 21.424632 ( 0.0000, 0.0000, 0.0000) 39 O 5.153913 7.788294 21.424384 ( 0.0000, 0.0000, 0.0000) 40 O -0.003306 6.177814 25.880820 ( 0.0000, 0.0000, 0.0000) 41 O 4.458823 7.774453 24.803775 ( 0.0000, 0.0000, 0.0000) 42 O 1.933039 7.769684 24.800680 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000402 -0.000954 21.423457 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197094 1.496743 21.478553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194733 -0.007895 25.000752 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001616 1.609230 24.627052 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000607 3.091403 21.415195 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197203 4.661233 21.428268 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001078 4.665821 24.799712 ( 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 -0.000414 6.229875 21.414291 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197256 7.823322 21.479382 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001382 7.703992 24.626959 ( 0.0000, 0.0000, 0.0000) 68 O 3.183979 -0.016540 26.704409 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196674 6.195681 24.572934 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196514 3.121293 24.573447 ( 0.0000, 0.0000, 1.1000) 71 O 1.933188 1.539000 24.803158 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:37:15 +0.73 +inf -635.787438 4 1 +0.0794 iter: 2 05:38:11 -0.31 -1.01 -620.738843 4 1 +0.0556 iter: 3 05:39:09 -0.55 -1.02 -675.042124 4 1 +0.1385 iter: 4 05:40:05 -0.68 -0.98 -584.364644 38 1 +0.8020 iter: 5 05:41:02 -0.48 -1.12 -613.487529 35 1 -0.0001 iter: 6 05:41:59 -1.11 -1.09 -540.380607 37 1 +0.0085 iter: 7 05:42:56 -1.17 -1.22 -528.573037 37 1 +0.0037 iter: 8 05:43:52 -1.50 -1.31 -533.179263 38 1 +0.0021 iter: 9 05:44:49 -1.80 -1.27 -522.570088 4 1 +0.0010 iter: 10 05:45:46 -1.81 -1.35 -516.601339 4 1 +0.0024 iter: 11 05:46:43 -1.57 -1.42 -512.822102 3 1 +0.0034 iter: 12 05:47:40 -1.83 -1.49 -518.485315 4 1 +0.0013 iter: 13 05:48:37 -1.71 -1.43 -511.170305 3 1 +0.0031 iter: 14 05:49:33 -2.12 -1.56 -510.479070 3 1 +0.0050 iter: 15 05:50:30 -2.70 -1.59 -510.415956 3 1 +0.0054 iter: 16 05:51:27 -2.36 -1.61 -511.790742 5 1 +0.0030 iter: 17 05:52:23 -2.75 -1.66 -510.144445 3 1 +0.0075 iter: 18 05:53:20 -2.31 -1.73 -512.124510 36 1 +0.0030 iter: 19 05:54:16 -2.30 -1.82 -510.719852 4 1 +0.0089 iter: 20 05:55:13 -2.88 -2.08 -510.712278 3 1 +0.0097 iter: 21 05:56:10 -2.59 -2.10 -511.682900 3 1 +0.0051 iter: 22 05:57:07 -2.87 -1.99 -510.315567 4 1 +0.0135 iter: 23 05:58:03 -3.01 -2.37 -510.303281 3 1 +0.0122 iter: 24 05:59:00 -3.45 -2.39 -510.218294 3 1 +0.0167 iter: 25 05:59:57 -3.61 -2.48 -510.180405 3 1 +0.0118 iter: 26 06:00:53 -3.68 -2.53 -510.145114 4 1 +0.0224 iter: 27 06:01:49 -4.14 -2.59 -510.180329 3 1 -0.0032 iter: 28 06:02:46 -3.91 -2.52 -510.137237 4 1 +0.0004 iter: 29 06:03:43 -3.77 -2.62 -510.124061 3 1 -0.0050 iter: 30 06:04:40 -3.85 -2.68 -510.120043 3 1 -0.0109 iter: 31 06:05:37 -3.73 -2.72 -510.344400 3 1 +0.0015 iter: 32 06:06:33 -3.91 -2.36 -510.109626 3 1 +0.0018 iter: 33 06:07:30 -4.46 -2.83 -510.106791 3 1 +0.0048 iter: 34 06:08:26 -4.31 -2.87 -510.105977 3 1 +0.0055 iter: 35 06:09:23 -4.24 -2.98 -510.109105 3 1 +0.0073 iter: 36 06:10:19 -4.61 -2.96 -510.117565 3 1 +0.0122 iter: 37 06:11:16 -4.88 -2.87 -510.108726 3 1 +0.0036 iter: 38 06:12:13 -5.64 -3.05 -510.107706 3 1 +0.0073 iter: 39 06:13:10 -5.27 -3.06 -510.106761 3 1 -0.0018 iter: 40 06:14:07 -4.85 -3.08 -510.122063 3 1 -0.0024 iter: 41 06:15:03 -4.72 -2.84 -510.103470 3 1 -0.0021 iter: 42 06:16:00 -5.63 -3.18 -510.103647 2 1 -0.0038 iter: 43 06:16:57 -6.01 -3.20 -510.104071 2 1 -0.0001 iter: 44 06:17:53 -5.84 -3.19 -510.105745 3 1 +0.0002 iter: 45 06:18:53 -5.57 -3.11 -510.104358 3 1 -0.0001 iter: 46 06:19:50 -5.93 -3.28 -510.104354 2 1 +0.0007 iter: 47 06:20:47 -5.76 -3.32 -510.105055 3 1 -0.0002 iter: 48 06:21:43 -5.95 -3.38 -510.106182 3 1 +0.0004 iter: 49 06:22:40 -6.03 -3.24 -510.105126 3 1 -0.0011 iter: 50 06:23:36 -5.90 -3.43 -510.105427 3 1 -0.0017 iter: 51 06:24:33 -5.66 -3.55 -510.105600 2 1 -0.0009 iter: 52 06:25:29 -5.52 -3.75 -510.105766 3 1 -0.0016 iter: 53 06:26:26 -6.07 -3.99 -510.106077 2 1 +0.0003 iter: 54 06:27:23 -6.43 -3.72 -510.105760 2 1 +0.0001 iter: 55 06:28:20 -6.60 -4.02 -510.105735 2 1 +0.0016 Converged after 55 iterations. Dipole moment: (-56.321345, -41.813495, -0.143063) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000281) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000014) 3 O ( 0.000000, 0.000000, -0.000014) 4 O ( 0.000000, 0.000000, -0.000045) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000047) 10 O ( 0.000000, 0.000000, -0.000008) 11 O ( 0.000000, 0.000000, -0.000008) 12 O ( 0.000000, 0.000000, -0.000010) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, -0.000014) 16 O ( 0.000000, 0.000000, -0.000015) 17 O ( 0.000000, 0.000000, 0.000005) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, 0.000069) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, 0.000016) 26 O ( 0.000000, 0.000000, 0.000036) 27 O ( 0.000000, 0.000000, 0.000036) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000006) 30 O ( 0.000000, 0.000000, -0.000014) 31 O ( 0.000000, 0.000000, -0.000014) 32 O ( 0.000000, 0.000000, 0.000005) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000072) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, 0.000016) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000009) 43 O ( 0.000000, 0.000000, 0.000053) 44 O ( 0.000000, 0.000000, -0.000021) 45 O ( 0.000000, 0.000000, -0.000022) 46 Ru ( 0.000000, 0.000000, -0.000219) 47 Ru ( 0.000000, 0.000000, 0.000203) 48 Ru ( 0.000000, 0.000000, 0.000084) 49 Ru ( 0.000000, 0.000000, 0.000082) 50 Ru ( 0.000000, 0.000000, 0.000075) 51 Ru ( 0.000000, 0.000000, -0.000517) 52 Ru ( 0.000000, 0.000000, 0.000110) 53 Ru ( 0.000000, 0.000000, -0.000101) 54 Ru ( 0.000000, 0.000000, -0.000153) 55 Ru ( 0.000000, 0.000000, -0.000225) 56 Ru ( 0.000000, 0.000000, -0.000178) 57 Ru ( 0.000000, 0.000000, 0.000041) 58 Ru ( 0.000000, 0.000000, -0.000161) 59 Ru ( 0.000000, 0.000000, 0.000779) 60 Ru ( 0.000000, 0.000000, 0.000176) 61 Ru ( 0.000000, 0.000000, -0.000154) 62 Ru ( 0.000000, 0.000000, 0.000200) 63 Ru ( 0.000000, 0.000000, -0.000178) 64 Ru ( 0.000000, 0.000000, 0.000087) 65 Ru ( 0.000000, 0.000000, -0.000158) 66 Ru ( 0.000000, 0.000000, -0.000510) 67 Ru ( 0.000000, 0.000000, -0.000106) 68 O ( 0.000000, 0.000000, 0.000075) 69 Ni ( 0.000000, 0.000000, 0.000493) 70 Ni ( 0.000000, 0.000000, 0.000444) 71 O ( 0.000000, 0.000000, -0.000010) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +376.818328 Potential: -532.132597 External: +0.000000 XC: -377.307886 Entropy (-ST): -0.519537 Local: +22.776187 -------------------------- Free energy: -510.365503 Extrapolated: -510.105735 Dipole-layer corrected work functions: 5.698528, 6.132570 eV Spin contamination: 0.003343 electrons Fermi level: -5.91555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.95761 0.23291 -5.95732 0.23250 0 335 -5.94193 0.20965 -5.94190 0.20960 0 336 -5.89698 0.13607 -5.89685 0.13586 0 337 -5.87122 0.09727 -5.87117 0.09721 1 334 -5.95992 0.23611 -5.95984 0.23600 1 335 -5.94548 0.21512 -5.94532 0.21486 1 336 -5.91977 0.17371 -5.91980 0.17375 1 337 -5.87998 0.10977 -5.87999 0.10978 No gap Forces in eV/Ang: 0 O -0.00003 0.00167 -0.35152 1 O 0.00004 0.00133 0.51536 2 O -0.44790 -0.00288 -0.65487 3 O 0.44796 -0.00289 -0.65487 4 O -0.00025 0.00463 0.04875 5 O 0.00013 0.00958 0.31687 6 O 0.03717 0.02558 -0.06276 7 O -0.03711 0.02538 -0.06329 8 O -0.00331 0.01318 -0.08058 9 O 0.00073 -0.01221 -0.18003 10 O 0.01220 -0.03979 -0.01346 11 O -0.01129 -0.04032 -0.01281 12 O -0.16820 0.16983 -0.02229 13 O 0.00005 -0.00510 -0.33898 14 O 0.00009 -0.00943 0.57750 15 O -0.44072 -0.00004 -0.65312 16 O 0.44075 -0.00006 -0.65298 17 O 0.00001 -0.00497 -0.07223 18 O -0.00014 0.06666 0.33085 19 O -0.04395 -0.00195 0.00278 20 O 0.04378 -0.00195 0.00211 21 O -0.00196 0.02771 -0.05553 22 O 0.00101 0.02031 -0.02405 23 O -0.11364 -0.00773 -0.02229 24 O 0.11820 -0.00894 -0.02043 25 O -0.00168 -0.14196 -0.07551 26 O -0.32067 -0.00380 -0.02509 27 O 0.30435 -0.00613 -0.02260 28 O 0.00001 0.00566 -0.34232 29 O 0.00014 0.01011 0.57936 30 O -0.44693 0.00303 -0.65500 31 O 0.44700 0.00305 -0.65499 32 O 0.00022 0.01433 -0.06556 33 O 0.00051 -0.06862 0.33734 34 O 0.03709 -0.02951 -0.06322 35 O -0.03712 -0.02932 -0.06394 36 O -0.00387 0.01941 -0.05671 37 O 0.00142 0.01910 -0.02861 38 O 0.01856 0.02555 -0.00830 39 O -0.02096 0.02708 -0.00870 40 O -0.00415 0.15564 0.00022 41 O -0.18012 -0.14613 -0.02436 42 O 0.18762 -0.16099 -0.01858 43 O 0.00017 0.00109 1.43625 44 O 0.00003 -0.01416 1.37743 45 O 0.00002 0.01658 1.37724 46 Ru 0.00001 -0.00049 1.66976 47 Ru -0.00028 0.08964 -2.35394 48 Ru -0.00039 -0.00721 0.12535 49 Ru 0.00004 -0.01615 -0.36450 50 Ru -0.00150 -0.03499 0.03815 51 Ru -0.00019 0.13411 0.12087 52 Ru 0.00019 0.01378 -0.28302 53 Ru -0.00811 0.09182 0.27042 54 Ru 0.00011 -0.00806 1.69303 55 Ru -0.00032 -0.00053 -2.31544 56 Ru -0.00019 -0.06837 0.31610 57 Ru -0.00001 -0.00137 -0.39772 58 Ru 0.00129 0.00598 0.04680 59 Ru -0.00135 -0.03436 0.20492 60 Ru 0.00315 -0.08841 -0.38509 61 Ru 0.00009 0.00841 1.69410 62 Ru -0.00027 -0.09119 -2.35488 63 Ru -0.00049 0.05884 0.31572 64 Ru 0.00008 0.01178 -0.36716 65 Ru -0.00025 -0.02461 0.01870 66 Ru -0.00021 -0.09958 0.10029 67 Ru 0.00506 -0.08173 0.18886 68 O -0.01683 -0.00147 0.15469 69 Ni -0.00123 0.14273 -0.03556 70 Ni -0.00512 -0.16951 -0.03426 71 O 0.18702 0.17080 -0.01591 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197480 -0.002504 20.150569 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001453 -0.003286 23.410681 ( 0.0000, 0.0000, 0.0000) 9 O 3.197365 -0.002287 22.819147 ( 0.0000, 0.0000, 0.0000) 10 O 1.241522 1.534978 21.424616 ( 0.0000, 0.0000, 0.0000) 11 O 5.152893 1.534846 21.424339 ( 0.0000, 0.0000, 0.0000) 12 O 4.453860 1.539580 24.808175 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197357 3.094727 20.177338 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001113 3.084912 23.370050 ( 0.0000, 0.0000, 0.0000) 22 O 3.197374 3.077796 22.601331 ( 0.0000, 0.0000, 0.0000) 23 O 1.240234 4.659282 21.425535 ( 0.0000, 0.0000, 0.0000) 24 O 5.154178 4.659495 21.424515 ( 0.0000, 0.0000, 0.0000) 25 O -0.002664 3.138531 25.868804 ( 0.0000, 0.0000, 0.0000) 26 O 4.446376 4.659045 24.728678 ( 0.0000, 0.0000, 0.0000) 27 O 1.947032 4.659419 24.730235 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197268 6.226811 20.177671 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001334 6.228303 23.366949 ( 0.0000, 0.0000, 0.0000) 37 O 3.197409 6.242275 22.601669 ( 0.0000, 0.0000, 0.0000) 38 O 1.241134 7.788682 21.424514 ( 0.0000, 0.0000, 0.0000) 39 O 5.153613 7.788681 21.424260 ( 0.0000, 0.0000, 0.0000) 40 O -0.003366 6.180037 25.880823 ( 0.0000, 0.0000, 0.0000) 41 O 4.456250 7.772366 24.803427 ( 0.0000, 0.0000, 0.0000) 42 O 1.935720 7.767384 24.800415 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000424 -0.001454 21.424002 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197092 1.498658 21.480280 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194736 -0.007698 24.996709 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001731 1.610541 24.630915 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000589 3.091488 21.415863 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197184 4.660742 21.431196 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001033 4.664558 24.794211 ( 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 -0.000418 6.229524 21.414558 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197253 7.821900 21.480815 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001310 7.702824 24.629657 ( 0.0000, 0.0000, 0.0000) 68 O 3.183739 -0.016561 26.706618 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196656 6.197720 24.572426 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196441 3.118871 24.572957 ( 0.0000, 0.0000, 1.1000) 71 O 1.935860 1.541440 24.802930 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:30:34 -2.99 +inf -510.165837 3 1 +0.0037 iter: 2 06:31:31 -3.58 -2.82 -510.549810 3 1 +0.0048 iter: 3 06:32:28 -3.90 -2.26 -510.121743 3 1 +0.0074 iter: 4 06:33:25 -4.58 -3.37 -510.120955 2 1 +0.0086 iter: 5 06:34:22 -4.82 -3.42 -510.122386 3 1 +0.0093 iter: 6 06:35:19 -5.19 -3.30 -510.132033 3 1 +0.0142 iter: 7 06:36:20 -5.20 -3.02 -510.119974 2 1 +0.0141 iter: 8 06:37:18 -5.65 -3.61 -510.119605 2 1 +0.0237 iter: 9 06:38:17 -5.90 -3.71 -510.119505 3 1 +0.0185 iter: 10 06:39:15 -5.95 -3.77 -510.120187 2 1 +0.0376 iter: 11 06:40:13 -6.21 -3.51 -510.119383 2 1 +0.0225 iter: 12 06:41:11 -6.18 -3.75 -510.119343 3 1 +0.0588 iter: 13 06:42:09 -6.25 -3.88 -510.119216 2 1 +0.0347 iter: 14 06:43:08 -5.86 -3.91 -510.119365 3 1 +0.0989 iter: 15 06:44:06 -5.91 -4.02 -510.119738 2 1 +0.0732 iter: 16 06:45:04 -5.96 -3.67 -510.119966 2 1 +0.1720 iter: 17 06:46:03 -6.11 -3.92 -510.119827 2 1 +0.1866 iter: 18 06:47:02 -5.68 -4.17 -510.121408 2 1 +0.2677 iter: 19 06:48:00 -5.91 -4.34 -510.122487 2 1 +0.3707 iter: 20 06:48:59 -5.75 -4.30 -510.124211 2 1 +0.3376 iter: 21 06:49:58 -5.57 -4.36 -510.129378 2 1 +0.5636 iter: 22 06:50:56 -5.67 -4.32 -510.128077 2 1 +0.3453 iter: 23 06:51:54 -5.18 -4.33 -510.142277 2 1 +0.7464 iter: 24 06:52:53 -5.33 -4.15 -510.137605 2 1 +0.3768 iter: 25 06:53:51 -4.72 -4.19 -510.169384 2 1 +1.0493 iter: 26 06:54:50 -4.97 -3.96 -510.180524 2 1 +0.8255 iter: 27 06:55:49 -4.50 -3.71 -510.209323 2 1 +1.5491 iter: 28 06:56:48 -4.36 -3.65 -510.255549 2 1 +1.7523 iter: 29 06:57:46 -4.88 -3.51 -510.239168 2 1 +1.8989 iter: 30 06:58:45 -4.37 -3.22 -510.300565 2 1 +2.2968 iter: 31 06:59:44 -4.64 -3.38 -510.264669 2 1 +2.2187 iter: 32 07:00:42 -4.16 -3.50 -510.352953 2 1 +2.7867 iter: 33 07:01:41 -4.54 -3.16 -510.327464 2 1 +2.7702 iter: 34 07:02:40 -3.95 -3.20 -510.420880 2 1 +3.3254 iter: 35 07:03:39 -4.02 -3.05 -510.470059 3 1 +3.8305 iter: 36 07:04:37 -3.79 -2.85 -510.450046 2 1 +2.5034 iter: 37 07:05:36 -3.81 -3.10 -510.523778 3 1 +3.6673 iter: 38 07:06:35 -3.95 -2.72 -510.573222 2 1 +3.7138 iter: 39 07:07:33 -3.82 -2.72 -510.619216 2 1 +3.7014 iter: 40 07:08:33 -3.70 -2.83 -510.659455 2 1 +3.4593 iter: 41 07:09:31 -3.85 -2.73 -510.609707 2 1 +3.5717 iter: 42 07:10:30 -3.56 -2.89 -510.667891 3 1 +3.3944 iter: 43 07:11:30 -3.79 -2.73 -510.673072 2 1 +3.2445 iter: 44 07:12:29 -3.67 -2.84 -510.695987 2 1 +3.0448 iter: 45 07:13:28 -3.59 -2.87 -510.698931 2 1 +2.8864 iter: 46 07:14:26 -4.13 -2.95 -510.699478 2 1 +2.8397 iter: 47 07:15:25 -4.21 -2.96 -510.703750 2 1 +2.7067 iter: 48 07:16:23 -4.23 -2.94 -510.703531 2 1 +2.6011 iter: 49 07:17:21 -4.54 -2.92 -510.707516 2 1 +2.4915 iter: 50 07:18:20 -4.89 -2.91 -510.705366 2 1 +2.5684 iter: 51 07:19:19 -4.66 -2.91 -510.710334 2 1 +2.5103 iter: 52 07:20:17 -4.93 -2.86 -510.705217 2 1 +2.6611 iter: 53 07:21:16 -5.21 -2.93 -510.704856 2 1 +2.6227 iter: 54 07:22:15 -5.18 -2.93 -510.704712 2 1 +2.5895 iter: 55 07:23:13 -4.88 -2.94 -510.702376 2 1 +2.5660 iter: 56 07:24:11 -4.15 -2.96 -510.719571 3 1 +2.6345 iter: 57 07:25:09 -4.71 -2.82 -510.699130 2 1 +2.5630 iter: 58 07:26:08 -4.99 -3.01 -510.699038 2 1 +2.5617 iter: 59 07:27:06 -4.82 -2.99 -510.695398 3 1 +2.5966 iter: 60 07:28:05 -4.30 -3.00 -510.685756 3 1 +2.5025 iter: 61 07:29:03 -4.30 -3.14 -510.690518 2 1 +2.5539 iter: 62 07:30:01 -4.49 -3.05 -510.683973 2 1 +2.4764 iter: 63 07:30:59 -4.96 -3.17 -510.682690 2 1 +2.4518 iter: 64 07:31:58 -4.97 -3.21 -510.681518 2 1 +2.4287 iter: 65 07:32:56 -4.95 -3.23 -510.682766 2 1 +2.4234 iter: 66 07:33:55 -5.42 -3.19 -510.680664 2 1 +2.4012 iter: 67 07:34:53 -5.26 -3.26 -510.680554 2 1 +2.3891 iter: 68 07:35:51 -5.12 -3.27 -510.679546 2 1 +2.3893 iter: 69 07:36:50 -5.20 -3.31 -510.678838 2 1 +2.3773 iter: 70 07:37:49 -4.96 -3.35 -510.682380 2 1 +2.2921 iter: 71 07:38:48 -5.09 -3.18 -510.677546 2 1 +2.3400 iter: 72 07:39:46 -5.17 -3.45 -510.677048 2 1 +2.3177 iter: 73 07:40:44 -5.12 -3.51 -510.677072 2 1 +2.2909 iter: 74 07:41:42 -5.32 -3.54 -510.678548 2 1 +2.2203 iter: 75 07:42:41 -5.48 -3.39 -510.677313 2 1 +2.2831 iter: 76 07:43:39 -5.51 -3.54 -510.677137 2 1 +2.2692 iter: 77 07:44:38 -5.34 -3.61 -510.677033 2 1 +2.2559 iter: 78 07:45:37 -5.77 -3.65 -510.676514 2 1 +2.2572 iter: 79 07:46:35 -5.42 -3.70 -510.677108 2 1 +2.2170 iter: 80 07:47:34 -5.62 -3.52 -510.675935 2 1 +2.2393 iter: 81 07:48:32 -5.56 -3.90 -510.675988 2 1 +2.2428 iter: 82 07:49:31 -5.72 -4.03 -510.676390 2 1 +2.2289 iter: 83 07:50:29 -5.95 -4.04 -510.676810 2 1 +2.1816 iter: 84 07:51:27 -5.80 -4.00 -510.676176 2 1 +2.2551 iter: 85 07:52:25 -6.46 -4.09 -510.676479 2 1 +2.2363 Converged after 85 iterations. Dipole moment: (-56.360350, -41.808377, -0.158476) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.258432) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002732) 1 O ( 0.000000, 0.000000, 0.032010) 2 O ( 0.000000, 0.000000, -0.012309) 3 O ( 0.000000, 0.000000, -0.012308) 4 O ( 0.000000, 0.000000, -0.029163) 5 O ( 0.000000, 0.000000, 0.001302) 6 O ( 0.000000, 0.000000, 0.000778) 7 O ( 0.000000, 0.000000, 0.000765) 8 O ( 0.000000, 0.000000, -0.007419) 9 O ( 0.000000, 0.000000, -0.010469) 10 O ( 0.000000, 0.000000, 0.001762) 11 O ( 0.000000, 0.000000, 0.001829) 12 O ( 0.000000, 0.000000, -0.008163) 13 O ( 0.000000, 0.000000, -0.003175) 14 O ( 0.000000, 0.000000, 0.029379) 15 O ( 0.000000, 0.000000, -0.014719) 16 O ( 0.000000, 0.000000, -0.014710) 17 O ( 0.000000, 0.000000, -0.008882) 18 O ( 0.000000, 0.000000, 0.002067) 19 O ( 0.000000, 0.000000, -0.001595) 20 O ( 0.000000, 0.000000, -0.001625) 21 O ( 0.000000, 0.000000, -0.004496) 22 O ( 0.000000, 0.000000, 0.071167) 23 O ( 0.000000, 0.000000, 0.003228) 24 O ( 0.000000, 0.000000, 0.003188) 25 O ( 0.000000, 0.000000, -0.150060) 26 O ( 0.000000, 0.000000, 0.042684) 27 O ( 0.000000, 0.000000, 0.041864) 28 O ( 0.000000, 0.000000, -0.003427) 29 O ( 0.000000, 0.000000, 0.029432) 30 O ( 0.000000, 0.000000, -0.012377) 31 O ( 0.000000, 0.000000, -0.012373) 32 O ( 0.000000, 0.000000, -0.008944) 33 O ( 0.000000, 0.000000, 0.002426) 34 O ( 0.000000, 0.000000, 0.000747) 35 O ( 0.000000, 0.000000, 0.000740) 36 O ( 0.000000, 0.000000, -0.007977) 37 O ( 0.000000, 0.000000, 0.071386) 38 O ( 0.000000, 0.000000, 0.001744) 39 O ( 0.000000, 0.000000, 0.001817) 40 O ( 0.000000, 0.000000, -0.144311) 41 O ( 0.000000, 0.000000, -0.009198) 42 O ( 0.000000, 0.000000, -0.009114) 43 O ( 0.000000, 0.000000, 0.160500) 44 O ( 0.000000, 0.000000, 0.158329) 45 O ( 0.000000, 0.000000, 0.158647) 46 Ru ( 0.000000, 0.000000, -0.139540) 47 Ru ( 0.000000, 0.000000, 0.633104) 48 Ru ( 0.000000, 0.000000, -0.084371) 49 Ru ( 0.000000, 0.000000, 0.022170) 50 Ru ( 0.000000, 0.000000, -0.052608) 51 Ru ( 0.000000, 0.000000, -0.075782) 52 Ru ( 0.000000, 0.000000, -0.001053) 53 Ru ( 0.000000, 0.000000, -0.286303) 54 Ru ( 0.000000, 0.000000, -0.200663) 55 Ru ( 0.000000, 0.000000, 0.620062) 56 Ru ( 0.000000, 0.000000, -0.074612) 57 Ru ( 0.000000, 0.000000, -0.038443) 58 Ru ( 0.000000, 0.000000, 0.170789) 59 Ru ( 0.000000, 0.000000, -0.038807) 60 Ru ( 0.000000, 0.000000, -1.042656) 61 Ru ( 0.000000, 0.000000, -0.201477) 62 Ru ( 0.000000, 0.000000, 0.634298) 63 Ru ( 0.000000, 0.000000, -0.075300) 64 Ru ( 0.000000, 0.000000, 0.020911) 65 Ru ( 0.000000, 0.000000, 0.173078) 66 Ru ( 0.000000, 0.000000, -0.073611) 67 Ru ( 0.000000, 0.000000, -0.294074) 68 O ( 0.000000, 0.000000, -0.015374) 69 Ni ( 0.000000, 0.000000, 1.114214) 70 Ni ( 0.000000, 0.000000, 1.130127) 71 O ( 0.000000, 0.000000, -0.008432) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +382.754835 Potential: -536.319094 External: +0.000000 XC: -379.743847 Entropy (-ST): -0.343792 Local: +22.803523 -------------------------- Free energy: -510.848375 Extrapolated: -510.676479 Dipole-layer corrected work functions: 5.626712, 6.107516 eV Spin contamination: 3.671203 electrons Fermi level: -5.86711 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05289 0.32541 -5.86794 0.16804 0 335 -5.95143 0.28125 -5.81546 0.08750 0 336 -5.89683 0.21478 -5.81312 0.08451 0 337 -5.85363 0.14432 -5.73139 0.02071 1 334 -5.98871 0.30641 -5.88040 0.18869 1 335 -5.96328 0.29084 -5.81655 0.08891 1 336 -5.92463 0.25319 -5.80580 0.07561 1 337 -5.85368 0.14440 -5.76626 0.03914 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=334, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=337, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 0.00091 -0.33096 1 O 0.00011 0.00179 0.39888 2 O -0.48773 -0.00088 -0.67440 3 O 0.48776 -0.00088 -0.67440 4 O -0.00010 0.00690 0.01264 5 O -0.00006 0.00193 0.31876 6 O 0.02591 0.01771 -0.09729 7 O -0.02595 0.01751 -0.09790 8 O -0.00086 0.00494 0.22370 9 O 0.00047 -0.00449 -0.01160 10 O 0.02454 -0.00344 0.00186 11 O -0.02359 -0.00309 0.00239 12 O 0.06267 -0.04074 -0.00218 13 O 0.00003 -0.00575 -0.31383 14 O 0.00004 0.03793 0.37413 15 O -0.48046 0.00011 -0.67701 16 O 0.48050 0.00007 -0.67694 17 O -0.00007 0.02719 0.03575 18 O -0.00011 0.07284 0.32623 19 O -0.06228 -0.00159 -0.03733 20 O 0.06189 -0.00162 -0.03802 21 O -0.00059 0.03879 -0.04029 22 O 0.00017 0.04071 0.11698 23 O 0.02564 -0.00643 -0.01586 24 O -0.02381 -0.00759 -0.01494 25 O 0.00093 0.27529 -0.08371 26 O 0.01004 -0.00278 -0.05302 27 O -0.01879 -0.00540 -0.05816 28 O -0.00004 0.00437 -0.31523 29 O 0.00010 -0.03681 0.37590 30 O -0.48759 0.00080 -0.67458 31 O 0.48766 0.00078 -0.67456 32 O 0.00001 -0.02684 0.04374 33 O 0.00043 -0.08091 0.32487 34 O 0.02607 -0.02159 -0.09778 35 O -0.02622 -0.02143 -0.09856 36 O -0.00209 -0.03565 -0.04326 37 O 0.00040 -0.02061 0.10234 38 O 0.02997 -0.01507 0.00320 39 O -0.03138 -0.01467 0.00269 40 O -0.00084 -0.28203 -0.08969 41 O 0.06788 0.02645 -0.00886 42 O -0.06676 0.01778 -0.01035 43 O 0.00006 0.00028 1.64070 44 O -0.00001 -0.00176 1.65430 45 O -0.00003 0.00344 1.65406 46 Ru 0.00001 -0.00017 1.68239 47 Ru -0.00010 0.01524 -2.51832 48 Ru -0.00035 -0.00751 0.27977 49 Ru 0.00011 -0.03008 -0.33655 50 Ru -0.00083 -0.01299 -0.02061 51 Ru -0.00034 -0.00028 -0.06779 52 Ru -0.00399 0.02198 0.18903 53 Ru -0.00497 -0.21399 -0.04326 54 Ru 0.00006 -0.00539 1.67495 55 Ru -0.00014 -0.00080 -2.47323 56 Ru -0.00020 -0.08685 0.44634 57 Ru 0.00022 -0.00018 -0.35906 58 Ru 0.00099 -0.05483 0.00481 59 Ru 0.00071 -0.01447 -0.06343 60 Ru -0.00356 -0.03448 0.26378 61 Ru 0.00006 0.00558 1.67514 62 Ru -0.00017 -0.01542 -2.51923 63 Ru -0.00046 0.07716 0.44924 64 Ru 0.00020 0.03182 -0.33774 65 Ru -0.00047 0.04743 -0.01729 66 Ru -0.00043 0.01816 -0.07941 67 Ru 0.00290 0.20964 -0.07065 68 O -0.01439 0.00181 -0.20551 69 Ni 0.00274 -0.04765 -0.02416 70 Ni -0.00169 0.03036 -0.02458 71 O -0.06233 -0.04077 -0.00276 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197478 -0.002423 20.150813 ( 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 -0.001469 -0.003204 23.412749 ( 0.0000, 0.0000, 0.0000) 9 O 3.197371 -0.002362 22.818602 ( 0.0000, 0.0000, 0.0000) 10 O 1.241798 1.534848 21.424603 ( 0.0000, 0.0000, 0.0000) 11 O 5.152628 1.534719 21.424333 ( 0.0000, 0.0000, 0.0000) 12 O 4.454093 1.539573 24.808100 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197356 3.094990 20.177528 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001124 3.085370 23.369511 ( 0.0000, 0.0000, 0.0000) 22 O 3.197378 3.078255 22.602456 ( 0.0000, 0.0000, 0.0000) 23 O 1.240222 4.659199 21.425322 ( 0.0000, 0.0000, 0.0000) 24 O 5.154219 4.659397 21.424316 ( 0.0000, 0.0000, 0.0000) 25 O -0.002658 3.140975 25.867779 ( 0.0000, 0.0000, 0.0000) 26 O 4.445716 4.659008 24.728082 ( 0.0000, 0.0000, 0.0000) 27 O 1.947565 4.659350 24.729594 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197269 6.226573 20.177957 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001364 6.227989 23.366377 ( 0.0000, 0.0000, 0.0000) 37 O 3.197416 6.242112 22.602635 ( 0.0000, 0.0000, 0.0000) 38 O 1.241481 7.788590 21.424526 ( 0.0000, 0.0000, 0.0000) 39 O 5.153246 7.788597 21.424266 ( 0.0000, 0.0000, 0.0000) 40 O -0.003384 6.177558 25.879917 ( 0.0000, 0.0000, 0.0000) 41 O 4.456507 7.772285 24.803279 ( 0.0000, 0.0000, 0.0000) 42 O 1.935491 7.767181 24.800266 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000436 -0.001669 21.423884 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197088 1.498974 21.479882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194696 -0.007443 24.997946 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001801 1.608598 24.631120 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000576 3.090949 21.416023 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197187 4.660514 21.431042 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001061 4.663999 24.795960 ( 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 -0.000423 6.229944 21.414428 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197248 7.821847 21.480251 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001269 7.704748 24.629392 ( 0.0000, 0.0000, 0.0000) 68 O 3.183553 -0.016546 26.704910 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196681 6.197578 24.572098 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196412 3.118775 24.572628 ( 0.0000, 0.0000, 1.1000) 71 O 1.935675 1.541434 24.802865 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:54:40 -3.74 +inf -510.741241 2 1 +2.0859 iter: 2 07:55:39 -3.55 -2.74 -511.141848 3 1 +1.7685 iter: 3 07:56:37 -3.76 -2.29 -510.681872 3 1 +2.1740 iter: 4 07:57:36 -4.47 -3.55 -510.681152 2 1 +2.1838 iter: 5 07:58:34 -4.86 -3.73 -510.680422 2 1 +2.1732 iter: 6 07:59:33 -5.41 -3.92 -510.680480 2 1 +2.1612 iter: 7 08:00:31 -5.99 -3.96 -510.681137 2 1 +2.1754 iter: 8 08:01:30 -6.00 -3.77 -510.680636 2 1 +2.1576 iter: 9 08:02:28 -6.49 -4.07 -510.680676 2 1 +2.1546 Converged after 9 iterations. Dipole moment: (-56.350470, -41.818598, -0.153952) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.165840) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003932) 1 O ( 0.000000, 0.000000, 0.031657) 2 O ( 0.000000, 0.000000, -0.014440) 3 O ( 0.000000, 0.000000, -0.014439) 4 O ( 0.000000, 0.000000, -0.028991) 5 O ( 0.000000, 0.000000, 0.001852) 6 O ( 0.000000, 0.000000, 0.000599) 7 O ( 0.000000, 0.000000, 0.000585) 8 O ( 0.000000, 0.000000, -0.007392) 9 O ( 0.000000, 0.000000, -0.011173) 10 O ( 0.000000, 0.000000, 0.001627) 11 O ( 0.000000, 0.000000, 0.001694) 12 O ( 0.000000, 0.000000, -0.007965) 13 O ( 0.000000, 0.000000, -0.004076) 14 O ( 0.000000, 0.000000, 0.028921) 15 O ( 0.000000, 0.000000, -0.016580) 16 O ( 0.000000, 0.000000, -0.016572) 17 O ( 0.000000, 0.000000, -0.008754) 18 O ( 0.000000, 0.000000, 0.002782) 19 O ( 0.000000, 0.000000, -0.001686) 20 O ( 0.000000, 0.000000, -0.001715) 21 O ( 0.000000, 0.000000, -0.005302) 22 O ( 0.000000, 0.000000, 0.070921) 23 O ( 0.000000, 0.000000, 0.003255) 24 O ( 0.000000, 0.000000, 0.003213) 25 O ( 0.000000, 0.000000, -0.149978) 26 O ( 0.000000, 0.000000, 0.041214) 27 O ( 0.000000, 0.000000, 0.040398) 28 O ( 0.000000, 0.000000, -0.004340) 29 O ( 0.000000, 0.000000, 0.028970) 30 O ( 0.000000, 0.000000, -0.014507) 31 O ( 0.000000, 0.000000, -0.014502) 32 O ( 0.000000, 0.000000, -0.008814) 33 O ( 0.000000, 0.000000, 0.003087) 34 O ( 0.000000, 0.000000, 0.000568) 35 O ( 0.000000, 0.000000, 0.000561) 36 O ( 0.000000, 0.000000, -0.008513) 37 O ( 0.000000, 0.000000, 0.070988) 38 O ( 0.000000, 0.000000, 0.001607) 39 O ( 0.000000, 0.000000, 0.001676) 40 O ( 0.000000, 0.000000, -0.145217) 41 O ( 0.000000, 0.000000, -0.008977) 42 O ( 0.000000, 0.000000, -0.008900) 43 O ( 0.000000, 0.000000, 0.162032) 44 O ( 0.000000, 0.000000, 0.159065) 45 O ( 0.000000, 0.000000, 0.159359) 46 Ru ( 0.000000, 0.000000, -0.170346) 47 Ru ( 0.000000, 0.000000, 0.640639) 48 Ru ( 0.000000, 0.000000, -0.087100) 49 Ru ( 0.000000, 0.000000, 0.025524) 50 Ru ( 0.000000, 0.000000, -0.055201) 51 Ru ( 0.000000, 0.000000, -0.075905) 52 Ru ( 0.000000, 0.000000, 0.000568) 53 Ru ( 0.000000, 0.000000, -0.277626) 54 Ru ( 0.000000, 0.000000, -0.225586) 55 Ru ( 0.000000, 0.000000, 0.625302) 56 Ru ( 0.000000, 0.000000, -0.077166) 57 Ru ( 0.000000, 0.000000, -0.035330) 58 Ru ( 0.000000, 0.000000, 0.168955) 59 Ru ( 0.000000, 0.000000, -0.041531) 60 Ru ( 0.000000, 0.000000, -1.060464) 61 Ru ( 0.000000, 0.000000, -0.226412) 62 Ru ( 0.000000, 0.000000, 0.641629) 63 Ru ( 0.000000, 0.000000, -0.077872) 64 Ru ( 0.000000, 0.000000, 0.024198) 65 Ru ( 0.000000, 0.000000, 0.171339) 66 Ru ( 0.000000, 0.000000, -0.074776) 67 Ru ( 0.000000, 0.000000, -0.286866) 68 O ( 0.000000, 0.000000, -0.014789) 69 Ni ( 0.000000, 0.000000, 1.115872) 70 Ni ( 0.000000, 0.000000, 1.130164) 71 O ( 0.000000, 0.000000, -0.008212) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +382.491675 Potential: -536.023782 External: +0.000000 XC: -379.773201 Entropy (-ST): -0.342681 Local: +22.795973 -------------------------- Free energy: -510.852016 Extrapolated: -510.680676 Dipole-layer corrected work functions: 5.629936, 6.097011 eV Spin contamination: 3.788595 electrons Fermi level: -5.86347 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04734 0.32511 -5.86594 0.17077 0 335 -5.94505 0.27879 -5.81363 0.08985 0 336 -5.89334 0.21502 -5.81039 0.08566 0 337 -5.84999 0.14433 -5.72795 0.02079 1 334 -5.98429 0.30602 -5.88023 0.19434 1 335 -5.95903 0.29038 -5.81438 0.09084 1 336 -5.91935 0.25118 -5.80551 0.07960 1 337 -5.84269 0.13252 -5.76452 0.04047 Gap: 0.016 eV Transition (v -> c): (s=1, k=0, n=334, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00047 -0.32483 1 O 0.00010 0.00140 0.39785 2 O -0.48804 0.00056 -0.68651 3 O 0.48806 0.00057 -0.68650 4 O -0.00010 0.00444 0.01438 5 O -0.00007 0.00009 0.32552 6 O 0.02346 0.01820 -0.09566 7 O -0.02350 0.01801 -0.09626 8 O -0.00145 -0.00075 0.29187 9 O 0.00074 -0.01186 -0.06374 10 O 0.03346 -0.00564 -0.00020 11 O -0.03133 -0.00616 0.00075 12 O 0.01615 0.00312 -0.00290 13 O 0.00002 -0.00649 -0.30690 14 O 0.00004 0.03085 0.37487 15 O -0.47497 0.00008 -0.68957 16 O 0.47501 0.00004 -0.68950 17 O -0.00003 0.02309 0.03218 18 O -0.00007 0.07173 0.31171 19 O -0.06145 -0.00166 -0.03383 20 O 0.06106 -0.00169 -0.03450 21 O -0.00132 0.09575 -0.10910 22 O 0.00010 0.05946 0.12662 23 O 0.00012 -0.00987 -0.02060 24 O 0.00383 -0.01131 -0.01922 25 O -0.00056 0.30130 -0.07886 26 O -0.06212 -0.00438 -0.06709 27 O 0.04559 -0.01124 -0.07444 28 O -0.00004 0.00442 -0.30899 29 O 0.00010 -0.02952 0.37569 30 O -0.48799 -0.00061 -0.68665 31 O 0.48806 -0.00063 -0.68662 32 O 0.00004 -0.01164 0.02975 33 O 0.00045 -0.08183 0.31614 34 O 0.02307 -0.02204 -0.09610 35 O -0.02323 -0.02189 -0.09687 36 O -0.00246 -0.04588 -0.12501 37 O 0.00061 -0.02044 0.11662 38 O 0.03566 -0.00902 0.00235 39 O -0.03780 -0.00757 0.00192 40 O -0.00195 -0.29192 -0.04256 41 O 0.02942 -0.01718 -0.00940 42 O -0.02590 -0.03177 -0.01027 43 O 0.00005 0.00020 1.62053 44 O -0.00001 -0.00614 1.63669 45 O -0.00003 0.00781 1.63629 46 Ru 0.00001 -0.00019 1.66319 47 Ru -0.00010 0.01071 -2.53056 48 Ru -0.00033 -0.00743 0.27656 49 Ru 0.00012 -0.02952 -0.33681 50 Ru -0.00088 -0.00225 -0.02441 51 Ru -0.00007 -0.02375 -0.06123 52 Ru -0.00075 0.01037 0.08399 53 Ru -0.00592 -0.10853 -0.08237 54 Ru 0.00006 -0.00627 1.65524 55 Ru -0.00013 -0.00078 -2.48710 56 Ru -0.00022 -0.08924 0.45047 57 Ru 0.00024 -0.00173 -0.35511 58 Ru 0.00057 -0.00801 0.01445 59 Ru 0.00042 -0.00439 -0.04615 60 Ru -0.00201 -0.02562 0.23315 61 Ru 0.00006 0.00652 1.65557 62 Ru -0.00017 -0.01089 -2.53120 63 Ru -0.00048 0.08051 0.45335 64 Ru 0.00023 0.03173 -0.33976 65 Ru -0.00022 0.00658 0.00158 66 Ru -0.00005 0.02914 -0.05782 67 Ru 0.00090 0.10406 -0.09576 68 O -0.01895 -0.00299 -0.13553 69 Ni 0.00191 -0.05112 -0.03307 70 Ni -0.00204 0.03570 -0.03371 71 O -0.00394 0.00458 -0.00222 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197455 -0.001335 20.154472 ( 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 -0.001737 -0.002244 23.446085 ( 0.0000, 0.0000, 0.0000) 9 O 3.197478 -0.003764 22.808409 ( 0.0000, 0.0000, 0.0000) 10 O 1.246250 1.532853 21.424324 ( 0.0000, 0.0000, 0.0000) 11 O 5.148398 1.532721 21.424172 ( 0.0000, 0.0000, 0.0000) 12 O 4.455611 1.541269 24.806966 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197348 3.098694 20.180178 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001311 3.094487 23.358705 ( 0.0000, 0.0000, 0.0000) 22 O 3.197436 3.085808 22.619439 ( 0.0000, 0.0000, 0.0000) 23 O 1.239005 4.657828 21.421984 ( 0.0000, 0.0000, 0.0000) 24 O 5.155956 4.657800 21.421198 ( 0.0000, 0.0000, 0.0000) 25 O -0.002640 3.178094 25.852873 ( 0.0000, 0.0000, 0.0000) 26 O 4.432995 4.658394 24.718723 ( 0.0000, 0.0000, 0.0000) 27 O 1.958089 4.658089 24.719465 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197279 6.223710 20.181596 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001826 6.222933 23.354550 ( 0.0000, 0.0000, 0.0000) 37 O 3.197535 6.239717 22.617471 ( 0.0000, 0.0000, 0.0000) 38 O 1.246830 7.787491 21.424676 ( 0.0000, 0.0000, 0.0000) 39 O 5.147572 7.787654 21.424331 ( 0.0000, 0.0000, 0.0000) 40 O -0.003700 6.140585 25.868528 ( 0.0000, 0.0000, 0.0000) 41 O 4.458718 7.769300 24.801086 ( 0.0000, 0.0000, 0.0000) 42 O 1.933809 7.762138 24.798078 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000613 -0.004379 21.421990 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197042 1.502645 21.474285 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194243 -0.004171 25.011832 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002864 1.584326 24.632505 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000401 3.084940 21.418776 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197234 4.657577 21.429479 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001417 4.656141 24.820506 ( 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 -0.000492 6.234448 21.413291 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197193 7.821527 21.472830 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000744 7.728720 24.624429 ( 0.0000, 0.0000, 0.0000) 68 O 3.180632 -0.016528 26.682623 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197012 6.195327 24.566886 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195967 3.117592 24.567389 ( 0.0000, 0.0000, 1.1000) 71 O 1.935361 1.543221 24.801919 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:04:42 -1.54 +inf -516.044585 4 1 +2.1678 iter: 2 08:05:40 -1.46 -1.77 -567.712578 36 1 +0.1591 iter: 3 08:06:39 -1.82 -1.30 -510.621985 33 1 +1.6889 iter: 4 08:07:38 -2.45 -2.36 -510.572994 4 1 +1.8324 iter: 5 08:08:36 -3.04 -2.47 -510.561817 3 1 +2.1887 iter: 6 08:09:34 -3.28 -2.62 -510.540846 3 1 +2.3945 iter: 7 08:10:32 -3.53 -2.84 -510.576223 3 1 +2.5524 iter: 8 08:11:31 -3.40 -2.91 -510.619500 3 1 +2.6836 iter: 9 08:12:30 -4.09 -2.85 -510.616985 2 1 +2.6588 iter: 10 08:13:28 -4.41 -2.93 -510.618578 2 1 +2.6263 iter: 11 08:14:27 -4.56 -2.92 -510.617766 2 1 +2.5785 iter: 12 08:15:26 -4.54 -2.94 -510.617313 2 1 +2.5077 iter: 13 08:16:24 -4.85 -2.95 -510.612972 2 1 +2.5209 iter: 14 08:17:23 -4.35 -2.97 -510.616617 3 1 +2.4411 iter: 15 08:18:21 -4.29 -2.89 -510.606499 3 1 +2.5500 iter: 16 08:19:20 -4.58 -3.05 -510.604469 2 1 +2.5188 iter: 17 08:20:18 -4.32 -3.10 -510.612381 2 1 +2.5269 iter: 18 08:21:16 -4.93 -2.98 -510.605378 2 1 +2.5538 iter: 19 08:22:14 -4.79 -3.08 -510.604256 2 1 +2.5822 iter: 20 08:23:12 -4.77 -3.12 -510.608022 2 1 +2.6412 iter: 21 08:24:09 -4.55 -3.07 -510.614731 2 1 +2.6996 iter: 22 08:25:08 -4.44 -3.01 -510.600310 3 1 +2.6703 iter: 23 08:26:06 -4.75 -3.20 -510.599900 2 1 +2.6565 iter: 24 08:27:04 -4.61 -3.21 -510.598735 2 1 +2.5839 iter: 25 08:28:03 -5.03 -3.25 -510.599119 2 1 +2.5438 iter: 26 08:29:01 -5.10 -3.25 -510.600138 2 1 +2.4664 iter: 27 08:30:00 -5.16 -3.19 -510.598358 2 1 +2.5860 iter: 28 08:30:59 -5.23 -3.31 -510.597665 2 1 +2.5937 iter: 29 08:31:58 -4.80 -3.35 -510.595538 2 1 +2.5376 iter: 30 08:32:56 -4.86 -3.50 -510.597452 2 1 +2.6124 iter: 31 08:33:55 -4.79 -3.41 -510.594429 2 1 +2.6103 iter: 32 08:34:54 -5.10 -3.57 -510.594958 2 1 +2.5501 iter: 33 08:35:52 -4.82 -3.65 -510.595996 2 1 +2.3621 iter: 34 08:36:51 -4.98 -3.63 -510.596230 2 1 +2.3346 iter: 35 08:37:50 -5.67 -3.62 -510.596556 2 1 +2.3119 iter: 36 08:38:48 -5.33 -3.60 -510.596193 2 1 +2.3183 iter: 37 08:39:46 -5.76 -3.67 -510.596299 2 1 +2.3128 iter: 38 08:40:44 -5.59 -3.72 -510.596446 2 1 +2.3186 iter: 39 08:41:42 -5.61 -3.86 -510.596701 2 1 +2.3164 iter: 40 08:42:41 -6.41 -3.92 -510.596390 2 1 +2.3278 iter: 41 08:43:40 -6.38 -3.93 -510.596668 2 1 +2.3386 iter: 42 08:44:39 -6.35 -3.97 -510.596378 2 1 +2.3101 iter: 43 08:45:38 -5.60 -4.00 -510.597072 2 1 +2.3792 iter: 44 08:46:36 -5.75 -3.97 -510.597227 2 1 +2.3795 iter: 45 08:47:35 -5.80 -3.94 -510.597336 2 1 +2.3650 iter: 46 08:48:34 -6.48 -3.97 -510.597222 2 1 +2.3576 iter: 47 08:49:33 -6.23 -3.97 -510.597261 2 1 +2.3501 iter: 48 08:50:31 -6.24 -3.93 -510.597204 2 1 +2.3425 iter: 49 08:51:30 -6.11 -3.94 -510.597653 2 1 +2.3387 iter: 50 08:52:29 -6.56 -3.86 -510.597915 2 1 +2.3403 iter: 51 08:53:27 -6.17 -3.76 -510.597296 2 1 +2.3200 iter: 52 08:54:26 -6.70 -3.89 -510.597303 2 1 +2.3122 iter: 53 08:55:24 -6.08 -3.91 -510.597439 2 1 +2.2694 iter: 54 08:56:23 -6.14 -3.92 -510.597352 2 1 +2.3212 iter: 55 08:57:21 -5.93 -4.03 -510.597155 2 1 +2.3414 iter: 56 08:58:20 -6.11 -4.28 -510.597254 2 1 +2.2929 Converged after 56 iterations. Dipole moment: (-56.236679, -41.891977, -0.113052) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.312236) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001839) 1 O ( 0.000000, 0.000000, 0.032153) 2 O ( 0.000000, 0.000000, -0.014234) 3 O ( 0.000000, 0.000000, -0.014228) 4 O ( 0.000000, 0.000000, -0.027348) 5 O ( 0.000000, 0.000000, 0.001637) 6 O ( 0.000000, 0.000000, 0.000345) 7 O ( 0.000000, 0.000000, 0.000326) 8 O ( 0.000000, 0.000000, -0.005825) 9 O ( 0.000000, 0.000000, -0.011251) 10 O ( 0.000000, 0.000000, 0.000765) 11 O ( 0.000000, 0.000000, 0.000837) 12 O ( 0.000000, 0.000000, -0.006950) 13 O ( 0.000000, 0.000000, -0.003792) 14 O ( 0.000000, 0.000000, 0.029620) 15 O ( 0.000000, 0.000000, -0.017245) 16 O ( 0.000000, 0.000000, -0.017241) 17 O ( 0.000000, 0.000000, -0.008778) 18 O ( 0.000000, 0.000000, 0.001920) 19 O ( 0.000000, 0.000000, -0.001875) 20 O ( 0.000000, 0.000000, -0.001900) 21 O ( 0.000000, 0.000000, -0.003921) 22 O ( 0.000000, 0.000000, 0.074109) 23 O ( 0.000000, 0.000000, 0.003937) 24 O ( 0.000000, 0.000000, 0.003882) 25 O ( 0.000000, 0.000000, -0.157298) 26 O ( 0.000000, 0.000000, 0.058401) 27 O ( 0.000000, 0.000000, 0.056857) 28 O ( 0.000000, 0.000000, -0.004228) 29 O ( 0.000000, 0.000000, 0.029671) 30 O ( 0.000000, 0.000000, -0.014297) 31 O ( 0.000000, 0.000000, -0.014288) 32 O ( 0.000000, 0.000000, -0.008782) 33 O ( 0.000000, 0.000000, 0.001739) 34 O ( 0.000000, 0.000000, 0.000328) 35 O ( 0.000000, 0.000000, 0.000321) 36 O ( 0.000000, 0.000000, -0.005341) 37 O ( 0.000000, 0.000000, 0.073328) 38 O ( 0.000000, 0.000000, 0.000688) 39 O ( 0.000000, 0.000000, 0.000724) 40 O ( 0.000000, 0.000000, -0.158159) 41 O ( 0.000000, 0.000000, -0.007848) 42 O ( 0.000000, 0.000000, -0.007849) 43 O ( 0.000000, 0.000000, 0.161912) 44 O ( 0.000000, 0.000000, 0.158658) 45 O ( 0.000000, 0.000000, 0.158568) 46 Ru ( 0.000000, 0.000000, -0.157047) 47 Ru ( 0.000000, 0.000000, 0.643452) 48 Ru ( 0.000000, 0.000000, -0.093199) 49 Ru ( 0.000000, 0.000000, 0.033519) 50 Ru ( 0.000000, 0.000000, -0.086808) 51 Ru ( 0.000000, 0.000000, -0.060254) 52 Ru ( 0.000000, 0.000000, 0.009199) 53 Ru ( 0.000000, 0.000000, -0.245196) 54 Ru ( 0.000000, 0.000000, -0.231653) 55 Ru ( 0.000000, 0.000000, 0.622821) 56 Ru ( 0.000000, 0.000000, -0.080390) 57 Ru ( 0.000000, 0.000000, -0.036455) 58 Ru ( 0.000000, 0.000000, 0.180117) 59 Ru ( 0.000000, 0.000000, -0.054296) 60 Ru ( 0.000000, 0.000000, -1.051730) 61 Ru ( 0.000000, 0.000000, -0.233280) 62 Ru ( 0.000000, 0.000000, 0.642444) 63 Ru ( 0.000000, 0.000000, -0.080310) 64 Ru ( 0.000000, 0.000000, 0.031275) 65 Ru ( 0.000000, 0.000000, 0.183386) 66 Ru ( 0.000000, 0.000000, -0.069786) 67 Ru ( 0.000000, 0.000000, -0.267750) 68 O ( 0.000000, 0.000000, -0.012932) 69 Ni ( 0.000000, 0.000000, 1.136619) 70 Ni ( 0.000000, 0.000000, 1.142484) 71 O ( 0.000000, 0.000000, -0.006900) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +387.207901 Potential: -539.962928 External: +0.000000 XC: -380.444725 Entropy (-ST): -0.339575 Local: +22.772285 -------------------------- Free energy: -510.767041 Extrapolated: -510.597254 Dipole-layer corrected work functions: 5.629227, 5.972217 eV Spin contamination: 3.784381 electrons Fermi level: -5.80072 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97833 0.32405 -5.79604 0.15886 0 335 -5.88586 0.28196 -5.75232 0.09176 0 336 -5.83927 0.22791 -5.73930 0.07548 0 337 -5.79135 0.15110 -5.66309 0.01998 1 334 -5.92180 0.30615 -5.81303 0.18708 1 335 -5.90805 0.29845 -5.74678 0.08457 1 336 -5.85520 0.24944 -5.73809 0.07408 1 337 -5.77965 0.13206 -5.69818 0.03799 No gap Forces in eV/Ang: 0 O 0.00005 0.00010 -0.33556 1 O 0.00011 0.00005 0.40022 2 O -0.48698 0.00059 -0.68393 3 O 0.48708 0.00056 -0.68396 4 O 0.00016 0.00222 -0.12545 5 O -0.00043 -0.01586 0.35596 6 O 0.01972 0.01711 -0.08681 7 O -0.01978 0.01694 -0.08743 8 O 0.00836 -0.04337 -0.36912 9 O 0.00001 0.01488 0.02187 10 O -0.08449 -0.02623 0.00828 11 O 0.08242 -0.02367 0.00859 12 O -0.08773 -0.04785 0.09852 13 O 0.00001 -0.02105 -0.30492 14 O 0.00003 0.03718 0.37298 15 O -0.47085 -0.00008 -0.68535 16 O 0.47084 -0.00011 -0.68528 17 O 0.00070 -0.01987 -0.03909 18 O 0.00052 0.03494 0.32955 19 O -0.05838 0.00078 -0.04105 20 O 0.05789 0.00077 -0.04177 21 O 0.00023 -0.32365 0.18734 22 O -0.00177 -0.12147 -0.35865 23 O 0.02772 0.00387 -0.02870 24 O -0.03472 0.00403 -0.02844 25 O -0.00000 -0.83219 0.67029 26 O 0.28633 -0.03589 0.05059 27 O -0.26675 -0.02931 0.05116 28 O -0.00007 0.01482 -0.30885 29 O 0.00008 -0.03615 0.36835 30 O -0.48664 -0.00063 -0.68401 31 O 0.48672 -0.00063 -0.68397 32 O 0.00078 -0.01828 -0.06471 33 O 0.00032 -0.05637 0.29494 34 O 0.01726 -0.02106 -0.08543 35 O -0.01752 -0.02099 -0.08612 36 O 0.00776 0.23867 0.19479 37 O -0.00076 0.02167 -0.36784 38 O -0.10137 0.04853 -0.01098 39 O 0.10486 0.04580 -0.01012 40 O -0.01867 0.62753 0.41913 41 O -0.05502 0.06977 0.09653 42 O 0.06621 0.08247 0.10081 43 O 0.00006 0.00037 1.62597 44 O -0.00004 -0.00190 1.64546 45 O -0.00003 0.00213 1.64502 46 Ru 0.00002 -0.00005 1.67388 47 Ru -0.00015 0.00363 -2.52899 48 Ru -0.00034 -0.00060 0.28233 49 Ru 0.00008 0.00771 -0.33686 50 Ru 0.00292 0.05823 0.04909 51 Ru 0.00129 0.04937 0.17829 52 Ru 0.01700 -0.08185 -1.47990 53 Ru 0.02456 0.50078 -0.23339 54 Ru 0.00005 -0.00841 1.65328 55 Ru -0.00008 0.00106 -2.47819 56 Ru -0.00017 -0.06944 0.45001 57 Ru 0.00019 -0.00618 -0.35312 58 Ru -0.00008 0.16417 0.01102 59 Ru 0.00351 0.13836 0.20755 60 Ru -0.00703 0.31912 -0.96953 61 Ru 0.00008 0.00827 1.65419 62 Ru -0.00019 -0.00481 -2.52671 63 Ru -0.00046 0.06421 0.47281 64 Ru 0.00041 0.00808 -0.34523 65 Ru 0.00097 -0.18994 0.08006 66 Ru -0.00195 -0.12621 0.21327 67 Ru -0.00327 -0.56940 -0.11590 68 O 0.01466 0.00271 1.39083 69 Ni -0.00411 -0.00856 0.02381 70 Ni -0.00086 0.06475 0.03901 71 O 0.05405 -0.03845 0.09519 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197472 -0.002077 20.151448 ( 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 -0.001518 -0.003063 23.422361 ( 0.0000, 0.0000, 0.0000) 9 O 3.197403 -0.002718 22.815991 ( 0.0000, 0.0000, 0.0000) 10 O 1.242907 1.534242 21.424581 ( 0.0000, 0.0000, 0.0000) 11 O 5.151579 1.534122 21.424347 ( 0.0000, 0.0000, 0.0000) 12 O 4.454838 1.539426 24.808112 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197356 3.096131 20.178458 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001176 3.087100 23.366905 ( 0.0000, 0.0000, 0.0000) 22 O 3.197388 3.080201 22.606803 ( 0.0000, 0.0000, 0.0000) 23 O 1.240275 4.658800 21.424233 ( 0.0000, 0.0000, 0.0000) 24 O 5.154294 4.658930 21.423292 ( 0.0000, 0.0000, 0.0000) 25 O -0.002646 3.150565 25.865337 ( 0.0000, 0.0000, 0.0000) 26 O 4.443555 4.658711 24.725341 ( 0.0000, 0.0000, 0.0000) 27 O 1.949143 4.658880 24.726605 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197274 6.225538 20.179119 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001476 6.227089 23.363491 ( 0.0000, 0.0000, 0.0000) 37 O 3.197448 6.241361 22.606273 ( 0.0000, 0.0000, 0.0000) 38 O 1.242810 7.788312 21.424564 ( 0.0000, 0.0000, 0.0000) 39 O 5.151832 7.788355 21.424280 ( 0.0000, 0.0000, 0.0000) 40 O -0.003531 6.167305 25.877532 ( 0.0000, 0.0000, 0.0000) 41 O 4.457599 7.772023 24.802952 ( 0.0000, 0.0000, 0.0000) 42 O 1.934580 7.766352 24.799937 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000479 -0.002270 21.423333 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197077 1.499965 21.478311 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194600 -0.006677 24.998648 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002039 1.602011 24.630130 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000523 3.089461 21.416793 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197218 4.660093 21.430602 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001208 4.662730 24.801858 ( 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 -0.000442 6.230912 21.414237 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197224 7.821606 21.478242 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001122 7.710994 24.626950 ( 0.0000, 0.0000, 0.0000) 68 O 3.182719 -0.016520 26.701650 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196778 6.196439 24.570619 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196281 3.119066 24.571185 ( 0.0000, 0.0000, 1.1000) 71 O 1.935138 1.541341 24.802907 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:00:31 -1.72 +inf -512.432559 4 1 +3.2750 iter: 2 09:01:29 -1.99 -2.00 -527.327144 3 1 +1.7774 iter: 3 09:02:27 -2.19 -1.52 -510.843982 4 1 +2.8286 iter: 4 09:03:25 -3.17 -2.46 -510.683088 3 1 +2.6031 iter: 5 09:04:23 -3.70 -2.76 -510.675366 3 1 +2.5525 iter: 6 09:05:22 -3.50 -2.85 -510.683910 2 1 +2.3960 iter: 7 09:06:20 -3.61 -3.00 -510.696418 2 1 +2.2845 iter: 8 09:07:19 -4.29 -3.04 -510.697828 2 1 +2.2840 iter: 9 09:08:18 -4.45 -3.05 -510.695581 2 1 +2.2198 iter: 10 09:09:16 -4.84 -3.06 -510.692766 2 1 +2.2307 iter: 11 09:10:15 -4.56 -3.16 -510.690769 2 1 +2.2250 iter: 12 09:11:14 -4.15 -3.25 -510.691263 2 1 +2.2373 iter: 13 09:12:12 -4.73 -3.24 -510.693747 2 1 +2.1556 iter: 14 09:13:10 -4.52 -3.12 -510.688827 2 1 +2.2292 iter: 15 09:14:09 -5.07 -3.34 -510.686740 2 1 +2.2123 iter: 16 09:15:08 -5.00 -3.49 -510.685637 2 1 +2.1928 iter: 17 09:16:06 -5.07 -3.62 -510.685649 2 1 +2.1844 iter: 18 09:17:04 -5.91 -3.75 -510.686010 2 1 +2.1926 iter: 19 09:18:03 -5.99 -3.72 -510.685826 2 1 +2.1755 iter: 20 09:19:01 -6.25 -3.80 -510.685994 2 1 +2.1789 iter: 21 09:19:59 -6.19 -3.85 -510.686193 2 1 +2.1839 iter: 22 09:20:57 -6.38 -3.94 -510.686106 2 1 +2.1713 iter: 23 09:21:55 -6.25 -3.92 -510.686192 1 1 +2.1936 iter: 24 09:22:53 -6.35 -3.97 -510.685916 2 1 +2.1917 iter: 25 09:23:52 -6.74 -4.12 -510.685870 2 1 +2.1800 Converged after 25 iterations. Dipole moment: (-56.320141, -41.837845, -0.150187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.197090) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004049) 1 O ( 0.000000, 0.000000, 0.031721) 2 O ( 0.000000, 0.000000, -0.015543) 3 O ( 0.000000, 0.000000, -0.015541) 4 O ( 0.000000, 0.000000, -0.028168) 5 O ( 0.000000, 0.000000, 0.002499) 6 O ( 0.000000, 0.000000, 0.000421) 7 O ( 0.000000, 0.000000, 0.000406) 8 O ( 0.000000, 0.000000, -0.007480) 9 O ( 0.000000, 0.000000, -0.010572) 10 O ( 0.000000, 0.000000, 0.001137) 11 O ( 0.000000, 0.000000, 0.001204) 12 O ( 0.000000, 0.000000, -0.006527) 13 O ( 0.000000, 0.000000, -0.004923) 14 O ( 0.000000, 0.000000, 0.028997) 15 O ( 0.000000, 0.000000, -0.018031) 16 O ( 0.000000, 0.000000, -0.018024) 17 O ( 0.000000, 0.000000, -0.008790) 18 O ( 0.000000, 0.000000, 0.003073) 19 O ( 0.000000, 0.000000, -0.001798) 20 O ( 0.000000, 0.000000, -0.001826) 21 O ( 0.000000, 0.000000, -0.004779) 22 O ( 0.000000, 0.000000, 0.072027) 23 O ( 0.000000, 0.000000, 0.003439) 24 O ( 0.000000, 0.000000, 0.003392) 25 O ( 0.000000, 0.000000, -0.152980) 26 O ( 0.000000, 0.000000, 0.050322) 27 O ( 0.000000, 0.000000, 0.049347) 28 O ( 0.000000, 0.000000, -0.005231) 29 O ( 0.000000, 0.000000, 0.029044) 30 O ( 0.000000, 0.000000, -0.015617) 31 O ( 0.000000, 0.000000, -0.015612) 32 O ( 0.000000, 0.000000, -0.008839) 33 O ( 0.000000, 0.000000, 0.003271) 34 O ( 0.000000, 0.000000, 0.000396) 35 O ( 0.000000, 0.000000, 0.000390) 36 O ( 0.000000, 0.000000, -0.007689) 37 O ( 0.000000, 0.000000, 0.071940) 38 O ( 0.000000, 0.000000, 0.001109) 39 O ( 0.000000, 0.000000, 0.001168) 40 O ( 0.000000, 0.000000, -0.149367) 41 O ( 0.000000, 0.000000, -0.007471) 42 O ( 0.000000, 0.000000, -0.007384) 43 O ( 0.000000, 0.000000, 0.162574) 44 O ( 0.000000, 0.000000, 0.159891) 45 O ( 0.000000, 0.000000, 0.160125) 46 Ru ( 0.000000, 0.000000, -0.182149) 47 Ru ( 0.000000, 0.000000, 0.649468) 48 Ru ( 0.000000, 0.000000, -0.093277) 49 Ru ( 0.000000, 0.000000, 0.032161) 50 Ru ( 0.000000, 0.000000, -0.073565) 51 Ru ( 0.000000, 0.000000, -0.065492) 52 Ru ( 0.000000, 0.000000, -0.002693) 53 Ru ( 0.000000, 0.000000, -0.260769) 54 Ru ( 0.000000, 0.000000, -0.245469) 55 Ru ( 0.000000, 0.000000, 0.630029) 56 Ru ( 0.000000, 0.000000, -0.082037) 57 Ru ( 0.000000, 0.000000, -0.030617) 58 Ru ( 0.000000, 0.000000, 0.170239) 59 Ru ( 0.000000, 0.000000, -0.048220) 60 Ru ( 0.000000, 0.000000, -1.050717) 61 Ru ( 0.000000, 0.000000, -0.246723) 62 Ru ( 0.000000, 0.000000, 0.649916) 63 Ru ( 0.000000, 0.000000, -0.082443) 64 Ru ( 0.000000, 0.000000, 0.030573) 65 Ru ( 0.000000, 0.000000, 0.172840) 66 Ru ( 0.000000, 0.000000, -0.065933) 67 Ru ( 0.000000, 0.000000, -0.272469) 68 O ( 0.000000, 0.000000, -0.017164) 69 Ni ( 0.000000, 0.000000, 1.122536) 70 Ni ( 0.000000, 0.000000, 1.134461) 71 O ( 0.000000, 0.000000, -0.006688) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.235282 Potential: -536.693715 External: +0.000000 XC: -379.871231 Entropy (-ST): -0.340201 Local: +22.813895 -------------------------- Free energy: -510.855970 Extrapolated: -510.685870 Dipole-layer corrected work functions: 5.627819, 6.083475 eV Spin contamination: 3.844424 electrons Fermi level: -5.85565 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03873 0.32499 -5.85619 0.16757 0 335 -5.93639 0.27803 -5.81001 0.09547 0 336 -5.89067 0.22276 -5.79845 0.08053 0 337 -5.84612 0.15084 -5.71845 0.02014 1 334 -5.97689 0.30623 -5.87326 0.19573 1 335 -5.95448 0.29277 -5.80562 0.08961 1 336 -5.91004 0.24932 -5.79257 0.07357 1 337 -5.83221 0.12830 -5.75657 0.04039 Gap: 0.010 eV Transition (v -> c): (s=1, k=0, n=334, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00033 -0.32692 1 O 0.00010 0.00128 0.39785 2 O -0.48826 0.00040 -0.68050 3 O 0.48830 0.00039 -0.68051 4 O 0.00003 0.00288 -0.02242 5 O -0.00015 -0.00263 0.32869 6 O 0.02220 0.01844 -0.09415 7 O -0.02225 0.01825 -0.09474 8 O 0.00026 -0.00489 -0.01686 9 O 0.00052 -0.00061 -0.00750 10 O -0.00127 -0.00844 0.00237 11 O 0.00244 -0.00785 0.00320 12 O -0.00640 -0.01194 0.01018 13 O 0.00001 -0.01123 -0.30403 14 O 0.00004 0.03358 0.37423 15 O -0.47612 0.00006 -0.68320 16 O 0.47615 0.00003 -0.68313 17 O 0.00012 0.00666 0.00137 18 O 0.00006 0.06340 0.32107 19 O -0.06159 -0.00111 -0.03652 20 O 0.06118 -0.00113 -0.03723 21 O -0.00123 -0.04693 0.00720 22 O -0.00030 -0.01137 -0.03630 23 O -0.00025 -0.00421 -0.01210 24 O 0.00076 -0.00486 -0.01130 25 O -0.00203 -0.03329 0.06518 26 O 0.03901 -0.00645 -0.02413 27 O -0.03804 -0.00991 -0.03292 28 O -0.00005 0.00851 -0.30640 29 O 0.00010 -0.03247 0.37390 30 O -0.48809 -0.00045 -0.68065 31 O 0.48816 -0.00046 -0.68063 32 O 0.00026 -0.00679 -0.00490 33 O 0.00037 -0.07604 0.31266 34 O 0.02132 -0.02236 -0.09362 35 O -0.02149 -0.02222 -0.09435 36 O -0.00021 0.03824 -0.00166 37 O -0.00003 0.00051 -0.03806 38 O -0.00466 0.00725 -0.00059 39 O 0.00468 0.00712 -0.00059 40 O 0.00054 -0.00606 0.04283 41 O 0.00464 0.01492 0.00765 42 O 0.00113 0.00736 0.01019 43 O 0.00005 0.00038 1.62954 44 O -0.00002 -0.00594 1.64595 45 O -0.00003 0.00718 1.64566 46 Ru 0.00001 -0.00009 1.67003 47 Ru -0.00011 0.00934 -2.52438 48 Ru -0.00035 -0.00576 0.27668 49 Ru 0.00010 -0.01678 -0.33485 50 Ru -0.00030 0.00254 -0.03522 51 Ru 0.00002 -0.00485 -0.01258 52 Ru -0.00136 -0.00390 -0.02423 53 Ru -0.00137 -0.00971 -0.10570 54 Ru 0.00006 -0.00630 1.65731 55 Ru -0.00013 -0.00025 -2.47675 56 Ru -0.00020 -0.08311 0.44865 57 Ru 0.00024 -0.00293 -0.35373 58 Ru 0.00043 0.01966 0.01906 59 Ru 0.00060 0.00955 0.01208 60 Ru -0.00210 -0.01338 0.08424 61 Ru 0.00007 0.00632 1.65780 62 Ru -0.00017 -0.00983 -2.52433 63 Ru -0.00047 0.07490 0.45578 64 Ru 0.00025 0.02354 -0.33793 65 Ru -0.00001 -0.02665 0.01590 66 Ru -0.00026 0.00030 -0.00876 67 Ru 0.00113 -0.00196 -0.10704 68 O -0.00823 -0.00567 0.07630 69 Ni 0.00038 -0.03895 -0.01663 70 Ni -0.00179 0.03949 -0.01148 71 O 0.00566 -0.00908 0.00974 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197473 -0.002054 20.151080 ( 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 -0.001512 -0.003145 23.421753 ( 0.0000, 0.0000, 0.0000) 9 O 3.197409 -0.002709 22.816056 ( 0.0000, 0.0000, 0.0000) 10 O 1.242842 1.534163 21.424621 ( 0.0000, 0.0000, 0.0000) 11 O 5.151659 1.534052 21.424397 ( 0.0000, 0.0000, 0.0000) 12 O 4.454771 1.539206 24.808262 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197358 3.096178 20.178466 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001191 3.086362 23.367119 ( 0.0000, 0.0000, 0.0000) 22 O 3.197383 3.079952 22.606111 ( 0.0000, 0.0000, 0.0000) 23 O 1.240305 4.658758 21.424116 ( 0.0000, 0.0000, 0.0000) 24 O 5.154265 4.658882 21.423183 ( 0.0000, 0.0000, 0.0000) 25 O -0.002676 3.149763 25.866386 ( 0.0000, 0.0000, 0.0000) 26 O 4.444311 4.658634 24.725116 ( 0.0000, 0.0000, 0.0000) 27 O 1.948430 4.658759 24.726261 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197277 6.225486 20.179021 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001473 6.227662 23.363584 ( 0.0000, 0.0000, 0.0000) 37 O 3.197445 6.241394 22.605591 ( 0.0000, 0.0000, 0.0000) 38 O 1.242683 7.788419 21.424557 ( 0.0000, 0.0000, 0.0000) 39 O 5.151964 7.788458 21.424275 ( 0.0000, 0.0000, 0.0000) 40 O -0.003513 6.167576 25.878251 ( 0.0000, 0.0000, 0.0000) 41 O 4.457681 7.772294 24.803082 ( 0.0000, 0.0000, 0.0000) 42 O 1.934570 7.766541 24.800101 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000481 -0.002192 21.422823 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197078 1.499784 21.478139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194584 -0.006773 24.998452 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002047 1.602128 24.628525 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000520 3.089816 21.417020 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197225 4.660259 21.430707 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001233 4.662607 24.803037 ( 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 -0.000441 6.230490 21.414471 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197222 7.821674 21.478156 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001115 7.710722 24.625421 ( 0.0000, 0.0000, 0.0000) 68 O 3.182642 -0.016605 26.702773 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196780 6.195863 24.570453 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196263 3.119695 24.571092 ( 0.0000, 0.0000, 1.1000) 71 O 1.935184 1.541160 24.803047 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:26:03 -4.16 +inf -510.688583 2 1 +2.1994 iter: 2 09:27:02 -4.76 -3.47 -510.697468 2 1 +2.1096 iter: 3 09:28:01 -5.16 -3.11 -510.686957 2 1 +2.1739 iter: 4 09:29:00 -5.56 -3.85 -510.686885 2 1 +2.1728 iter: 5 09:29:59 -5.80 -4.05 -510.686957 2 1 +2.1664 iter: 6 09:30:57 -6.18 -4.16 -510.686904 2 1 +2.1567 Converged after 6 iterations. Dipole moment: (-56.319378, -41.826016, -0.152322) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.163763) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004163) 1 O ( 0.000000, 0.000000, 0.031592) 2 O ( 0.000000, 0.000000, -0.016088) 3 O ( 0.000000, 0.000000, -0.016086) 4 O ( 0.000000, 0.000000, -0.028444) 5 O ( 0.000000, 0.000000, 0.002464) 6 O ( 0.000000, 0.000000, 0.000429) 7 O ( 0.000000, 0.000000, 0.000414) 8 O ( 0.000000, 0.000000, -0.007224) 9 O ( 0.000000, 0.000000, -0.010755) 10 O ( 0.000000, 0.000000, 0.001192) 11 O ( 0.000000, 0.000000, 0.001258) 12 O ( 0.000000, 0.000000, -0.006564) 13 O ( 0.000000, 0.000000, -0.004926) 14 O ( 0.000000, 0.000000, 0.028931) 15 O ( 0.000000, 0.000000, -0.018411) 16 O ( 0.000000, 0.000000, -0.018404) 17 O ( 0.000000, 0.000000, -0.008857) 18 O ( 0.000000, 0.000000, 0.003128) 19 O ( 0.000000, 0.000000, -0.001802) 20 O ( 0.000000, 0.000000, -0.001830) 21 O ( 0.000000, 0.000000, -0.004853) 22 O ( 0.000000, 0.000000, 0.071932) 23 O ( 0.000000, 0.000000, 0.003431) 24 O ( 0.000000, 0.000000, 0.003384) 25 O ( 0.000000, 0.000000, -0.153628) 26 O ( 0.000000, 0.000000, 0.048250) 27 O ( 0.000000, 0.000000, 0.047298) 28 O ( 0.000000, 0.000000, -0.005232) 29 O ( 0.000000, 0.000000, 0.028988) 30 O ( 0.000000, 0.000000, -0.016165) 31 O ( 0.000000, 0.000000, -0.016160) 32 O ( 0.000000, 0.000000, -0.008902) 33 O ( 0.000000, 0.000000, 0.003337) 34 O ( 0.000000, 0.000000, 0.000402) 35 O ( 0.000000, 0.000000, 0.000395) 36 O ( 0.000000, 0.000000, -0.007780) 37 O ( 0.000000, 0.000000, 0.071857) 38 O ( 0.000000, 0.000000, 0.001162) 39 O ( 0.000000, 0.000000, 0.001222) 40 O ( 0.000000, 0.000000, -0.150553) 41 O ( 0.000000, 0.000000, -0.007521) 42 O ( 0.000000, 0.000000, -0.007420) 43 O ( 0.000000, 0.000000, 0.163445) 44 O ( 0.000000, 0.000000, 0.160216) 45 O ( 0.000000, 0.000000, 0.160427) 46 Ru ( 0.000000, 0.000000, -0.192005) 47 Ru ( 0.000000, 0.000000, 0.647627) 48 Ru ( 0.000000, 0.000000, -0.093126) 49 Ru ( 0.000000, 0.000000, 0.032217) 50 Ru ( 0.000000, 0.000000, -0.070401) 51 Ru ( 0.000000, 0.000000, -0.067540) 52 Ru ( 0.000000, 0.000000, -0.002708) 53 Ru ( 0.000000, 0.000000, -0.260554) 54 Ru ( 0.000000, 0.000000, -0.249933) 55 Ru ( 0.000000, 0.000000, 0.633125) 56 Ru ( 0.000000, 0.000000, -0.081737) 57 Ru ( 0.000000, 0.000000, -0.031499) 58 Ru ( 0.000000, 0.000000, 0.171743) 59 Ru ( 0.000000, 0.000000, -0.048529) 60 Ru ( 0.000000, 0.000000, -1.063455) 61 Ru ( 0.000000, 0.000000, -0.251091) 62 Ru ( 0.000000, 0.000000, 0.648503) 63 Ru ( 0.000000, 0.000000, -0.082160) 64 Ru ( 0.000000, 0.000000, 0.030517) 65 Ru ( 0.000000, 0.000000, 0.174215) 66 Ru ( 0.000000, 0.000000, -0.067832) 67 Ru ( 0.000000, 0.000000, -0.272011) 68 O ( 0.000000, 0.000000, -0.017371) 69 Ni ( 0.000000, 0.000000, 1.126474) 70 Ni ( 0.000000, 0.000000, 1.139026) 71 O ( 0.000000, 0.000000, -0.006718) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.488465 Potential: -536.915064 External: +0.000000 XC: -379.905171 Entropy (-ST): -0.339822 Local: +22.814777 -------------------------- Free energy: -510.856815 Extrapolated: -510.686904 Dipole-layer corrected work functions: 5.627797, 6.089929 eV Spin contamination: 3.885165 electrons Fermi level: -5.85886 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04136 0.32489 -5.85901 0.16691 0 335 -5.93915 0.27761 -5.81398 0.09651 0 336 -5.89380 0.22264 -5.80179 0.08068 0 337 -5.84928 0.15075 -5.72245 0.02044 1 334 -5.98042 0.30639 -5.87729 0.19703 1 335 -5.95731 0.29250 -5.80923 0.09012 1 336 -5.91349 0.24962 -5.79704 0.07502 1 337 -5.83282 0.12422 -5.76021 0.04068 Gap: 0.010 eV Transition (v -> c): (s=1, k=0, n=334, [0.00, 0.25, 0.00]) -> (s=0, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00043 -0.32457 1 O 0.00010 0.00130 0.39578 2 O -0.48783 0.00079 -0.67869 3 O 0.48788 0.00078 -0.67869 4 O 0.00008 0.00661 -0.03905 5 O -0.00019 -0.00276 0.33329 6 O 0.02326 0.01873 -0.09170 7 O -0.02331 0.01857 -0.09230 8 O 0.00079 -0.00523 -0.04672 9 O 0.00032 0.00100 0.00701 10 O -0.00274 -0.01865 0.00383 11 O 0.00436 -0.01792 0.00469 12 O 0.00919 -0.02896 0.02667 13 O 0.00001 -0.00959 -0.30512 14 O 0.00004 0.03511 0.37636 15 O -0.47625 0.00006 -0.68234 16 O 0.47628 0.00002 -0.68228 17 O 0.00025 0.00037 0.00045 18 O 0.00007 0.06238 0.31944 19 O -0.06018 -0.00099 -0.03493 20 O 0.05976 -0.00103 -0.03562 21 O -0.00148 -0.12837 0.01853 22 O -0.00014 -0.02292 -0.07855 23 O -0.00675 -0.00399 -0.01747 24 O 0.00704 -0.00491 -0.01648 25 O -0.00226 -0.05644 0.12853 26 O 0.05144 -0.01391 -0.02515 27 O -0.04861 -0.01897 -0.03492 28 O -0.00005 0.00676 -0.30710 29 O 0.00010 -0.03387 0.37642 30 O -0.48777 -0.00084 -0.67893 31 O 0.48784 -0.00085 -0.67890 32 O 0.00037 -0.00802 -0.00248 33 O 0.00034 -0.07545 0.30928 34 O 0.02275 -0.02250 -0.09149 35 O -0.02292 -0.02239 -0.09221 36 O -0.00014 0.10683 0.00628 37 O -0.00000 -0.00005 -0.08511 38 O -0.00663 0.01637 -0.00153 39 O 0.00682 0.01632 -0.00151 40 O 0.00011 -0.00832 0.08547 41 O 0.02043 0.03917 0.02202 42 O -0.01205 0.02690 0.02384 43 O 0.00005 0.00018 1.63094 44 O -0.00002 -0.00307 1.64656 45 O -0.00003 0.00457 1.64608 46 Ru 0.00001 -0.00007 1.66678 47 Ru -0.00011 0.01355 -2.52378 48 Ru -0.00033 -0.00509 0.28337 49 Ru 0.00010 -0.01690 -0.33017 50 Ru 0.00044 0.00083 0.00820 51 Ru 0.00010 0.02333 0.00584 52 Ru 0.00152 -0.00874 -0.05237 53 Ru 0.00248 0.04591 -0.03257 54 Ru 0.00006 -0.00686 1.65582 55 Ru -0.00013 -0.00021 -2.47812 56 Ru -0.00021 -0.08335 0.45456 57 Ru 0.00023 -0.00233 -0.35265 58 Ru 0.00047 -0.00456 -0.00993 59 Ru 0.00085 0.01238 -0.00331 60 Ru -0.00380 0.01699 -0.02434 61 Ru 0.00007 0.00688 1.65615 62 Ru -0.00017 -0.01413 -2.52426 63 Ru -0.00047 0.07363 0.46144 64 Ru 0.00026 0.02286 -0.33292 65 Ru 0.00013 -0.00370 -0.00918 66 Ru -0.00056 -0.02477 0.00264 67 Ru 0.00037 -0.05568 -0.02675 68 O -0.01161 -0.00695 0.12813 69 Ni 0.00035 -0.02181 0.00069 70 Ni -0.00172 0.01699 0.00512 71 O -0.01313 -0.02475 0.02475 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197495 -0.001463 20.141721 ( 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 -0.001340 -0.005214 23.405828 ( 0.0000, 0.0000, 0.0000) 9 O 3.197554 -0.002456 22.817931 ( 0.0000, 0.0000, 0.0000) 10 O 1.241134 1.532174 21.425635 ( 0.0000, 0.0000, 0.0000) 11 O 5.153729 1.532260 21.425669 ( 0.0000, 0.0000, 0.0000) 12 O 4.453130 1.533599 24.812127 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197402 3.097259 20.178623 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001569 3.067312 23.372631 ( 0.0000, 0.0000, 0.0000) 22 O 3.197254 3.073523 22.588256 ( 0.0000, 0.0000, 0.0000) 23 O 1.241008 4.657739 21.421198 ( 0.0000, 0.0000, 0.0000) 24 O 5.153576 4.657715 21.420466 ( 0.0000, 0.0000, 0.0000) 25 O -0.003435 3.129053 25.893217 ( 0.0000, 0.0000, 0.0000) 26 O 4.463485 4.656671 24.719607 ( 0.0000, 0.0000, 0.0000) 27 O 1.930396 4.655699 24.717770 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197366 6.224251 20.176512 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001391 6.242501 23.366047 ( 0.0000, 0.0000, 0.0000) 37 O 3.197386 6.242249 22.588020 ( 0.0000, 0.0000, 0.0000) 38 O 1.239400 7.791171 21.424387 ( 0.0000, 0.0000, 0.0000) 39 O 5.155370 7.791117 21.424139 ( 0.0000, 0.0000, 0.0000) 40 O -0.003070 6.174855 25.896729 ( 0.0000, 0.0000, 0.0000) 41 O 4.459803 7.779256 24.806440 ( 0.0000, 0.0000, 0.0000) 42 O 1.934287 7.771459 24.804326 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000523 -0.000208 21.410307 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197099 1.495315 21.474004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194211 -0.009242 24.993443 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002210 1.605854 24.588699 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000443 3.098695 21.422485 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197415 4.664464 21.433212 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001844 4.659781 24.831747 ( 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 -0.000417 6.219956 21.420193 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197163 7.823275 21.476178 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000945 7.703162 24.587632 ( 0.0000, 0.0000, 0.0000) 68 O 3.180713 -0.018760 26.731377 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196815 6.181560 24.566488 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195815 3.135373 24.568927 ( 0.0000, 0.0000, 1.1000) 71 O 1.936248 1.536530 24.806653 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:33:08 -1.39 +inf -513.963118 4 1 +3.5210 iter: 2 09:34:06 -1.65 -1.85 -548.767739 3 1 +4.0273 iter: 3 09:35:05 -1.91 -1.35 -510.738697 3 1 +2.8903 iter: 4 09:36:03 -2.74 -2.51 -510.657496 4 1 +2.7447 iter: 5 09:37:01 -3.30 -2.66 -510.630124 2 1 +2.6722 iter: 6 09:37:59 -3.19 -2.77 -510.696703 3 1 +2.6613 iter: 7 09:39:00 -3.41 -2.58 -510.621065 3 1 +2.6017 iter: 8 09:40:00 -3.98 -2.96 -510.619426 3 1 +2.5777 iter: 9 09:40:58 -4.04 -2.96 -510.630897 2 1 +2.5183 iter: 10 09:41:57 -4.03 -3.03 -510.638658 2 1 +2.4745 iter: 11 09:42:55 -4.62 -3.04 -510.638819 2 1 +2.4679 iter: 12 09:43:53 -4.77 -3.03 -510.638437 2 1 +2.4562 iter: 13 09:44:52 -4.61 -3.03 -510.633055 2 1 +2.4317 iter: 14 09:45:51 -4.11 -3.07 -510.637967 2 1 +2.4971 iter: 15 09:46:49 -4.72 -2.99 -510.630445 2 1 +2.4556 iter: 16 09:47:48 -5.15 -3.14 -510.629832 2 1 +2.4440 iter: 17 09:48:47 -4.68 -3.16 -510.629013 2 1 +2.4562 iter: 18 09:49:45 -4.77 -3.18 -510.629882 3 1 +2.4281 iter: 19 09:50:43 -5.39 -3.14 -510.628340 2 1 +2.4581 iter: 20 09:51:42 -4.61 -3.20 -510.628090 2 1 +2.4116 iter: 21 09:52:40 -4.68 -3.34 -510.630603 2 1 +2.4643 iter: 22 09:53:39 -5.09 -3.20 -510.628099 2 1 +2.4395 iter: 23 09:54:38 -4.96 -3.33 -510.626874 2 1 +2.4439 iter: 24 09:55:37 -4.87 -3.32 -510.625096 2 1 +2.4504 iter: 25 09:56:36 -5.35 -3.45 -510.623601 2 1 +2.4393 iter: 26 09:57:35 -5.66 -3.69 -510.623564 2 1 +2.4385 iter: 27 09:58:33 -5.64 -3.67 -510.623190 2 1 +2.4227 iter: 28 09:59:31 -6.22 -3.89 -510.623197 2 1 +2.4320 iter: 29 10:00:29 -6.02 -3.92 -510.623429 2 1 +2.4164 iter: 30 10:01:27 -6.33 -3.89 -510.623517 2 1 +2.4080 iter: 31 10:02:26 -6.20 -3.92 -510.623520 2 1 +2.3943 iter: 32 10:03:24 -6.23 -3.94 -510.623525 2 1 +2.3964 iter: 33 10:04:23 -6.36 -3.95 -510.623665 2 1 +2.3894 iter: 34 10:05:22 -6.09 -3.91 -510.623889 2 1 +2.3936 iter: 35 10:06:21 -6.24 -4.02 -510.623801 2 1 +2.3973 Converged after 35 iterations. Dipole moment: (-56.272867, -41.527713, -0.190235) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.392935) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000990) 1 O ( 0.000000, 0.000000, 0.032304) 2 O ( 0.000000, 0.000000, -0.015996) 3 O ( 0.000000, 0.000000, -0.016002) 4 O ( 0.000000, 0.000000, -0.030362) 5 O ( 0.000000, 0.000000, 0.001683) 6 O ( 0.000000, 0.000000, 0.000439) 7 O ( 0.000000, 0.000000, 0.000428) 8 O ( 0.000000, 0.000000, -0.009687) 9 O ( 0.000000, 0.000000, -0.009091) 10 O ( 0.000000, 0.000000, -0.000269) 11 O ( 0.000000, 0.000000, -0.000256) 12 O ( 0.000000, 0.000000, 0.006839) 13 O ( 0.000000, 0.000000, -0.005002) 14 O ( 0.000000, 0.000000, 0.029180) 15 O ( 0.000000, 0.000000, -0.019672) 16 O ( 0.000000, 0.000000, -0.019660) 17 O ( 0.000000, 0.000000, -0.010294) 18 O ( 0.000000, 0.000000, 0.002203) 19 O ( 0.000000, 0.000000, -0.001613) 20 O ( 0.000000, 0.000000, -0.001635) 21 O ( 0.000000, 0.000000, -0.005393) 22 O ( 0.000000, 0.000000, 0.070271) 23 O ( 0.000000, 0.000000, 0.003465) 24 O ( 0.000000, 0.000000, 0.003384) 25 O ( 0.000000, 0.000000, -0.159667) 26 O ( 0.000000, 0.000000, 0.064838) 27 O ( 0.000000, 0.000000, 0.065547) 28 O ( 0.000000, 0.000000, -0.005285) 29 O ( 0.000000, 0.000000, 0.029253) 30 O ( 0.000000, 0.000000, -0.016074) 31 O ( 0.000000, 0.000000, -0.016076) 32 O ( 0.000000, 0.000000, -0.010326) 33 O ( 0.000000, 0.000000, 0.002376) 34 O ( 0.000000, 0.000000, 0.000393) 35 O ( 0.000000, 0.000000, 0.000394) 36 O ( 0.000000, 0.000000, -0.008070) 37 O ( 0.000000, 0.000000, 0.071119) 38 O ( 0.000000, 0.000000, -0.000261) 39 O ( 0.000000, 0.000000, -0.000230) 40 O ( 0.000000, 0.000000, -0.160801) 41 O ( 0.000000, 0.000000, 0.006260) 42 O ( 0.000000, 0.000000, 0.006883) 43 O ( 0.000000, 0.000000, 0.163498) 44 O ( 0.000000, 0.000000, 0.160619) 45 O ( 0.000000, 0.000000, 0.161025) 46 Ru ( 0.000000, 0.000000, -0.170698) 47 Ru ( 0.000000, 0.000000, 0.650076) 48 Ru ( 0.000000, 0.000000, -0.086801) 49 Ru ( 0.000000, 0.000000, 0.032648) 50 Ru ( 0.000000, 0.000000, -0.083623) 51 Ru ( 0.000000, 0.000000, -0.084545) 52 Ru ( 0.000000, 0.000000, -0.047553) 53 Ru ( 0.000000, 0.000000, -0.152135) 54 Ru ( 0.000000, 0.000000, -0.267469) 55 Ru ( 0.000000, 0.000000, 0.635337) 56 Ru ( 0.000000, 0.000000, -0.083986) 57 Ru ( 0.000000, 0.000000, -0.018105) 58 Ru ( 0.000000, 0.000000, 0.161294) 59 Ru ( 0.000000, 0.000000, -0.060129) 60 Ru ( 0.000000, 0.000000, -1.095111) 61 Ru ( 0.000000, 0.000000, -0.268412) 62 Ru ( 0.000000, 0.000000, 0.652437) 63 Ru ( 0.000000, 0.000000, -0.083776) 64 Ru ( 0.000000, 0.000000, 0.029401) 65 Ru ( 0.000000, 0.000000, 0.162495) 66 Ru ( 0.000000, 0.000000, -0.072487) 67 Ru ( 0.000000, 0.000000, -0.166776) 68 O ( 0.000000, 0.000000, -0.048436) 69 Ni ( 0.000000, 0.000000, 1.186410) 70 Ni ( 0.000000, 0.000000, 1.189815) 71 O ( 0.000000, 0.000000, 0.007133) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.079634 Potential: -538.219323 External: +0.000000 XC: -380.137191 Entropy (-ST): -0.333193 Local: +22.819675 -------------------------- Free energy: -510.790398 Extrapolated: -510.623801 Dipole-layer corrected work functions: 5.628110, 6.205267 eV Spin contamination: 3.832543 electrons Fermi level: -5.91669 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.09533 0.32423 -5.88922 0.12200 0 335 -5.99333 0.27414 -5.87382 0.09929 0 336 -5.99075 0.27159 -5.85910 0.08006 0 337 -5.92591 0.18199 -5.78723 0.02328 1 334 -6.04463 0.30939 -5.93207 0.19210 1 335 -6.01736 0.29407 -5.86584 0.08854 1 336 -5.97468 0.25377 -5.82837 0.04867 1 337 -5.89137 0.12535 -5.81512 0.03865 No gap Forces in eV/Ang: 0 O 0.00007 0.00051 -0.32832 1 O 0.00006 0.00227 0.39925 2 O -0.48970 0.00207 -0.68103 3 O 0.48973 0.00200 -0.68106 4 O -0.00050 -0.00703 0.06446 5 O -0.00055 0.00865 0.20877 6 O 0.02587 0.02589 -0.09731 7 O -0.02587 0.02589 -0.09782 8 O 0.00049 -0.00112 -0.09540 9 O -0.00156 -0.02169 -0.00916 10 O 0.02749 0.07365 -0.03772 11 O -0.03469 0.07125 -0.04011 12 O 0.16207 0.06015 -0.06254 13 O 0.00002 -0.00784 -0.30932 14 O 0.00007 0.03834 0.37660 15 O -0.46798 0.00019 -0.68288 16 O 0.46809 0.00015 -0.68282 17 O 0.00058 -0.01115 -0.02282 18 O 0.00011 0.07948 0.32075 19 O -0.05556 -0.00415 -0.03996 20 O 0.05507 -0.00423 -0.04060 21 O -0.00880 0.43894 -0.35038 22 O 0.00357 0.11080 0.30774 23 O 0.01065 0.00583 0.08285 24 O -0.00564 0.00677 0.08612 25 O 0.00254 0.37074 -0.18944 26 O -0.16351 -0.02159 -0.07099 27 O 0.11988 -0.01797 -0.07587 28 O 0.00000 0.00491 -0.30908 29 O 0.00010 -0.03621 0.38195 30 O -0.48997 -0.00211 -0.68148 31 O 0.48997 -0.00210 -0.68149 32 O -0.00028 0.04639 0.02584 33 O -0.00003 -0.09958 0.31437 34 O 0.02700 -0.02700 -0.09731 35 O -0.02710 -0.02703 -0.09781 36 O 0.00179 -0.32637 -0.27447 37 O 0.00342 0.01100 0.32606 38 O 0.05016 -0.09266 -0.02554 39 O -0.05615 -0.09117 -0.02602 40 O -0.00622 -0.21167 -0.10572 41 O 0.11362 -0.05923 -0.08713 42 O -0.14090 -0.06819 -0.09909 43 O 0.00006 0.00051 1.62917 44 O -0.00003 0.00143 1.64242 45 O -0.00003 0.00040 1.64283 46 Ru -0.00002 -0.00051 1.68038 47 Ru -0.00007 0.01339 -2.53082 48 Ru -0.00027 -0.00965 0.18376 49 Ru 0.00001 0.00862 -0.34147 50 Ru 0.00397 -0.07045 0.04388 51 Ru 0.00199 -0.00069 -0.03838 52 Ru -0.00015 0.06895 1.27104 53 Ru -0.00015 -0.24485 0.65685 54 Ru 0.00005 -0.01231 1.65826 55 Ru -0.00023 -0.00197 -2.48578 56 Ru -0.00031 -0.08818 0.45599 57 Ru 0.00027 0.00082 -0.34716 58 Ru 0.00240 -0.36788 -0.13441 59 Ru -0.00387 -0.19085 -0.32500 60 Ru 0.01799 -0.12776 0.41474 61 Ru 0.00007 0.01275 1.65762 62 Ru -0.00006 -0.01303 -2.53437 63 Ru -0.00042 0.07534 0.42845 64 Ru 0.00015 -0.00557 -0.34218 65 Ru 0.00120 0.39336 -0.16456 66 Ru 0.00160 0.09277 -0.10462 67 Ru 0.01141 0.22254 0.56155 68 O 0.01613 0.00191 -1.19708 69 Ni 0.00414 0.17796 -0.01956 70 Ni 0.00590 -0.26466 -0.03831 71 O -0.17385 0.05731 -0.08069 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197476 -0.001895 20.149219 ( 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 -0.001477 -0.003585 23.418978 ( 0.0000, 0.0000, 0.0000) 9 O 3.197438 -0.002745 22.816058 ( 0.0000, 0.0000, 0.0000) 10 O 1.242644 1.533746 21.424750 ( 0.0000, 0.0000, 0.0000) 11 O 5.151929 1.533670 21.424579 ( 0.0000, 0.0000, 0.0000) 12 O 4.454690 1.538248 24.809060 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197369 3.096411 20.178469 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001296 3.083016 23.367199 ( 0.0000, 0.0000, 0.0000) 22 O 3.197366 3.078978 22.603066 ( 0.0000, 0.0000, 0.0000) 23 O 1.240301 4.658514 21.423520 ( 0.0000, 0.0000, 0.0000) 24 O 5.154298 4.658600 21.422644 ( 0.0000, 0.0000, 0.0000) 25 O -0.002833 3.146723 25.871909 ( 0.0000, 0.0000, 0.0000) 26 O 4.447516 4.658091 24.723551 ( 0.0000, 0.0000, 0.0000) 27 O 1.945306 4.657959 24.724039 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197296 6.225279 20.178583 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001463 6.230499 23.363104 ( 0.0000, 0.0000, 0.0000) 37 O 3.197444 6.241539 22.602556 ( 0.0000, 0.0000, 0.0000) 38 O 1.242211 7.788881 21.424457 ( 0.0000, 0.0000, 0.0000) 39 O 5.152440 7.788911 21.424179 ( 0.0000, 0.0000, 0.0000) 40 O -0.003461 6.167945 25.882191 ( 0.0000, 0.0000, 0.0000) 41 O 4.458335 7.773567 24.803680 ( 0.0000, 0.0000, 0.0000) 42 O 1.934287 7.767270 24.800854 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000480 -0.001960 21.420620 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197087 1.499153 21.477330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194534 -0.007159 24.999037 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002075 1.602729 24.622058 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000495 3.090783 21.417785 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197260 4.660769 21.430616 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001342 4.661938 24.808996 ( 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 -0.000433 6.229184 21.415205 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197209 7.821948 21.477614 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001054 7.709258 24.619139 ( 0.0000, 0.0000, 0.0000) 68 O 3.182163 -0.017067 26.706949 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196799 6.193364 24.569556 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196169 3.122197 24.570528 ( 0.0000, 0.0000, 1.1000) 71 O 1.935155 1.540419 24.803753 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:08:32 -1.58 +inf -512.623016 4 1 +2.2465 iter: 2 10:09:31 -1.86 -2.01 -528.804736 4 1 +1.8107 iter: 3 10:10:30 -2.20 -1.46 -511.236302 4 1 +1.7020 iter: 4 10:11:29 -3.09 -2.24 -510.802967 3 1 +2.0054 iter: 5 10:12:28 -3.44 -2.51 -510.666568 3 1 +2.2113 iter: 6 10:13:27 -3.68 -2.81 -510.636376 3 1 +2.1427 iter: 7 10:14:26 -3.95 -2.94 -510.673809 3 1 +2.3705 iter: 8 10:15:24 -3.53 -3.00 -510.697994 3 1 +2.5825 iter: 9 10:16:23 -4.30 -2.96 -510.695669 2 1 +2.4444 iter: 10 10:17:22 -4.64 -3.03 -510.695172 2 1 +2.4593 iter: 11 10:18:21 -4.74 -3.06 -510.693800 2 1 +2.4009 iter: 12 10:19:20 -4.81 -3.09 -510.691638 2 1 +2.4272 iter: 13 10:20:18 -4.95 -3.16 -510.690290 2 1 +2.3967 iter: 14 10:21:17 -4.62 -3.21 -510.690525 2 1 +2.4039 iter: 15 10:22:16 -4.66 -3.24 -510.687864 2 1 +2.3876 iter: 16 10:23:14 -4.95 -3.42 -510.688721 2 1 +2.3864 iter: 17 10:24:13 -5.13 -3.37 -510.687712 2 1 +2.3704 iter: 18 10:25:11 -5.25 -3.52 -510.688073 2 1 +2.3667 iter: 19 10:26:10 -5.45 -3.51 -510.687681 2 1 +2.3402 iter: 20 10:27:08 -5.66 -3.61 -510.687927 2 1 +2.3503 iter: 21 10:28:06 -5.70 -3.58 -510.687760 2 1 +2.3316 iter: 22 10:29:05 -5.72 -3.64 -510.687783 2 1 +2.3363 iter: 23 10:30:03 -5.86 -3.65 -510.687819 2 1 +2.3203 iter: 24 10:31:01 -6.21 -3.66 -510.687818 2 1 +2.3328 iter: 25 10:31:59 -6.25 -3.68 -510.687781 2 1 +2.3224 iter: 26 10:32:57 -6.12 -3.70 -510.687641 2 1 +2.3219 iter: 27 10:33:55 -5.88 -3.74 -510.687679 2 1 +2.3012 iter: 28 10:34:53 -6.00 -3.73 -510.687789 2 1 +2.2908 iter: 29 10:35:52 -6.44 -3.73 -510.687745 2 1 +2.2848 iter: 30 10:36:51 -5.86 -3.80 -510.687712 2 1 +2.2801 iter: 31 10:37:50 -5.54 -3.96 -510.687808 2 1 +2.2739 iter: 32 10:38:49 -5.71 -4.13 -510.687911 2 1 +2.2475 iter: 33 10:39:48 -6.24 -4.20 -510.687882 2 1 +2.2555 Converged after 33 iterations. Dipole moment: (-56.307557, -41.754773, -0.157561) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.262573) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002899) 1 O ( 0.000000, 0.000000, 0.031979) 2 O ( 0.000000, 0.000000, -0.014644) 3 O ( 0.000000, 0.000000, -0.014643) 4 O ( 0.000000, 0.000000, -0.029171) 5 O ( 0.000000, 0.000000, 0.001753) 6 O ( 0.000000, 0.000000, 0.000549) 7 O ( 0.000000, 0.000000, 0.000535) 8 O ( 0.000000, 0.000000, -0.007558) 9 O ( 0.000000, 0.000000, -0.011035) 10 O ( 0.000000, 0.000000, 0.000983) 11 O ( 0.000000, 0.000000, 0.001044) 12 O ( 0.000000, 0.000000, -0.004012) 13 O ( 0.000000, 0.000000, -0.004152) 14 O ( 0.000000, 0.000000, 0.029160) 15 O ( 0.000000, 0.000000, -0.017234) 16 O ( 0.000000, 0.000000, -0.017226) 17 O ( 0.000000, 0.000000, -0.009120) 18 O ( 0.000000, 0.000000, 0.002412) 19 O ( 0.000000, 0.000000, -0.001692) 20 O ( 0.000000, 0.000000, -0.001719) 21 O ( 0.000000, 0.000000, -0.005035) 22 O ( 0.000000, 0.000000, 0.071745) 23 O ( 0.000000, 0.000000, 0.003484) 24 O ( 0.000000, 0.000000, 0.003431) 25 O ( 0.000000, 0.000000, -0.154824) 26 O ( 0.000000, 0.000000, 0.052679) 27 O ( 0.000000, 0.000000, 0.051930) 28 O ( 0.000000, 0.000000, -0.004441) 29 O ( 0.000000, 0.000000, 0.029217) 30 O ( 0.000000, 0.000000, -0.014705) 31 O ( 0.000000, 0.000000, -0.014701) 32 O ( 0.000000, 0.000000, -0.009165) 33 O ( 0.000000, 0.000000, 0.002618) 34 O ( 0.000000, 0.000000, 0.000519) 35 O ( 0.000000, 0.000000, 0.000513) 36 O ( 0.000000, 0.000000, -0.007919) 37 O ( 0.000000, 0.000000, 0.071851) 38 O ( 0.000000, 0.000000, 0.000957) 39 O ( 0.000000, 0.000000, 0.001014) 40 O ( 0.000000, 0.000000, -0.152595) 41 O ( 0.000000, 0.000000, -0.004886) 42 O ( 0.000000, 0.000000, -0.004683) 43 O ( 0.000000, 0.000000, 0.162378) 44 O ( 0.000000, 0.000000, 0.159452) 45 O ( 0.000000, 0.000000, 0.159715) 46 Ru ( 0.000000, 0.000000, -0.168247) 47 Ru ( 0.000000, 0.000000, 0.643925) 48 Ru ( 0.000000, 0.000000, -0.087321) 49 Ru ( 0.000000, 0.000000, 0.028571) 50 Ru ( 0.000000, 0.000000, -0.068804) 51 Ru ( 0.000000, 0.000000, -0.077395) 52 Ru ( 0.000000, 0.000000, -0.011397) 53 Ru ( 0.000000, 0.000000, -0.238372) 54 Ru ( 0.000000, 0.000000, -0.233604) 55 Ru ( 0.000000, 0.000000, 0.625783) 56 Ru ( 0.000000, 0.000000, -0.079327) 57 Ru ( 0.000000, 0.000000, -0.032665) 58 Ru ( 0.000000, 0.000000, 0.170493) 59 Ru ( 0.000000, 0.000000, -0.046051) 60 Ru ( 0.000000, 0.000000, -1.071843) 61 Ru ( 0.000000, 0.000000, -0.234395) 62 Ru ( 0.000000, 0.000000, 0.644913) 63 Ru ( 0.000000, 0.000000, -0.079686) 64 Ru ( 0.000000, 0.000000, 0.026481) 65 Ru ( 0.000000, 0.000000, 0.172963) 66 Ru ( 0.000000, 0.000000, -0.075857) 67 Ru ( 0.000000, 0.000000, -0.251756) 68 O ( 0.000000, 0.000000, -0.022877) 69 Ni ( 0.000000, 0.000000, 1.139149) 70 Ni ( 0.000000, 0.000000, 1.149122) 71 O ( 0.000000, 0.000000, -0.004095) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.437140 Potential: -536.854174 External: +0.000000 XC: -379.918440 Entropy (-ST): -0.339623 Local: +22.817404 -------------------------- Free energy: -510.857693 Extrapolated: -510.687882 Dipole-layer corrected work functions: 5.627174, 6.105201 eV Spin contamination: 3.787311 electrons Fermi level: -5.86619 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04939 0.32500 -5.85990 0.15620 0 335 -5.94885 0.27977 -5.81927 0.09375 0 336 -5.90451 0.22759 -5.80984 0.08157 0 337 -5.86045 0.15711 -5.73198 0.02130 1 334 -5.98881 0.30691 -5.88199 0.19279 1 335 -5.96678 0.29401 -5.81594 0.08932 1 336 -5.92182 0.25087 -5.79683 0.06662 1 337 -5.84682 0.13478 -5.76670 0.04009 No gap Forces in eV/Ang: 0 O 0.00003 0.00046 -0.32507 1 O 0.00009 0.00152 0.40178 2 O -0.48242 0.00008 -0.68245 3 O 0.48246 0.00006 -0.68246 4 O -0.00005 0.00184 -0.00465 5 O -0.00031 -0.00044 0.31159 6 O 0.02497 0.02049 -0.09567 7 O -0.02499 0.02038 -0.09631 8 O 0.00182 0.00002 -0.03890 9 O -0.00044 -0.00514 -0.00762 10 O 0.00896 -0.00888 -0.01075 11 O -0.00891 -0.00885 -0.01060 12 O 0.02037 -0.00252 0.02785 13 O 0.00001 -0.01009 -0.30785 14 O 0.00004 0.03482 0.37828 15 O -0.46917 0.00004 -0.68501 16 O 0.46921 0.00000 -0.68495 17 O 0.00031 -0.00169 -0.01690 18 O 0.00012 0.06158 0.31780 19 O -0.05969 -0.00176 -0.03901 20 O 0.05926 -0.00179 -0.03968 21 O -0.00079 -0.03679 -0.02721 22 O 0.00094 0.01373 0.01913 23 O -0.01049 -0.00316 0.01246 24 O 0.01117 -0.00347 0.01363 25 O -0.00156 0.03482 0.04733 26 O 0.00584 -0.01690 -0.03469 27 O -0.00826 -0.01980 -0.03379 28 O -0.00003 0.00709 -0.30951 29 O 0.00010 -0.03357 0.37968 30 O -0.48224 -0.00009 -0.68263 31 O 0.48231 -0.00010 -0.68261 32 O 0.00023 0.00044 -0.01244 33 O 0.00027 -0.07677 0.30743 34 O 0.02356 -0.02356 -0.09482 35 O -0.02370 -0.02350 -0.09554 36 O 0.00127 0.02607 -0.02745 37 O 0.00078 -0.00556 0.01903 38 O 0.01179 0.00298 -0.01130 39 O -0.01211 0.00326 -0.01163 40 O -0.00246 -0.05358 0.02703 41 O 0.01771 0.01107 0.01876 42 O -0.01743 -0.00263 0.01865 43 O 0.00006 0.00035 1.62412 44 O -0.00002 -0.00410 1.64030 45 O -0.00003 0.00546 1.63979 46 Ru 0.00001 -0.00038 1.66509 47 Ru -0.00010 0.00806 -2.52445 48 Ru -0.00028 -0.00653 0.26288 49 Ru 0.00005 -0.01236 -0.33474 50 Ru 0.00082 -0.00842 0.00798 51 Ru 0.00045 -0.00539 0.00218 52 Ru -0.00022 0.00037 0.12278 53 Ru 0.00240 0.03650 0.04999 54 Ru 0.00006 -0.00582 1.65215 55 Ru -0.00014 -0.00082 -2.47605 56 Ru -0.00022 -0.08398 0.45133 57 Ru 0.00021 -0.00203 -0.35778 58 Ru 0.00052 -0.04224 -0.02092 59 Ru 0.00030 -0.01437 -0.02767 60 Ru -0.00062 -0.00916 0.04280 61 Ru 0.00007 0.00611 1.65244 62 Ru -0.00015 -0.00816 -2.52526 63 Ru -0.00045 0.07519 0.45436 64 Ru 0.00021 0.01822 -0.33758 65 Ru 0.00024 0.04006 -0.02394 66 Ru -0.00022 0.01505 -0.00656 67 Ru 0.00374 -0.04133 0.04299 68 O -0.01132 -0.00433 -0.08193 69 Ni 0.00062 0.01174 -0.00208 70 Ni -0.00026 -0.02701 0.00087 71 O -0.02562 -0.00167 0.02352 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197475 -0.001867 20.149235 ( 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 -0.001454 -0.003577 23.418963 ( 0.0000, 0.0000, 0.0000) 9 O 3.197433 -0.002838 22.815738 ( 0.0000, 0.0000, 0.0000) 10 O 1.242818 1.533594 21.424593 ( 0.0000, 0.0000, 0.0000) 11 O 5.151758 1.533518 21.424425 ( 0.0000, 0.0000, 0.0000) 12 O 4.454859 1.538306 24.809440 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197373 3.096440 20.178249 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001305 3.082710 23.366729 ( 0.0000, 0.0000, 0.0000) 22 O 3.197379 3.079281 22.603570 ( 0.0000, 0.0000, 0.0000) 23 O 1.240132 4.658451 21.423651 ( 0.0000, 0.0000, 0.0000) 24 O 5.154483 4.658531 21.422793 ( 0.0000, 0.0000, 0.0000) 25 O -0.002853 3.147526 25.872363 ( 0.0000, 0.0000, 0.0000) 26 O 4.447396 4.657861 24.722981 ( 0.0000, 0.0000, 0.0000) 27 O 1.945367 4.657686 24.723490 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197299 6.225248 20.178413 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001449 6.230725 23.362610 ( 0.0000, 0.0000, 0.0000) 37 O 3.197456 6.241427 22.603038 ( 0.0000, 0.0000, 0.0000) 38 O 1.242433 7.788922 21.424301 ( 0.0000, 0.0000, 0.0000) 39 O 5.152211 7.788957 21.424017 ( 0.0000, 0.0000, 0.0000) 40 O -0.003506 6.166904 25.882419 ( 0.0000, 0.0000, 0.0000) 41 O 4.458486 7.773598 24.803929 ( 0.0000, 0.0000, 0.0000) 42 O 1.934145 7.767099 24.801105 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000473 -0.002075 21.420649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197093 1.499062 21.477330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194526 -0.007141 25.000194 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002056 1.603084 24.622488 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000487 3.090314 21.417622 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197266 4.660602 21.430405 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001355 4.661771 24.809658 ( 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 -0.000431 6.229602 21.414973 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197206 7.822168 21.477514 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000997 7.708831 24.619430 ( 0.0000, 0.0000, 0.0000) 68 O 3.181974 -0.017119 26.706027 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196810 6.193467 24.569437 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196159 3.121880 24.570456 ( 0.0000, 0.0000, 1.1000) 71 O 1.934938 1.540487 24.804083 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:41:59 -3.13 +inf -513.493161 3 1 +3.1134 iter: 2 10:42:58 -1.78 -1.84 -551.955855 4 1 +4.3599 iter: 3 10:43:57 -2.14 -1.34 -511.050280 4 1 +2.0391 iter: 4 10:44:56 -2.73 -2.29 -510.769316 3 1 +2.2100 iter: 5 10:45:54 -2.90 -2.62 -510.685868 3 1 +2.3741 iter: 6 10:46:53 -3.88 -3.03 -510.690357 3 1 +2.4075 iter: 7 10:47:52 -3.85 -3.14 -510.685129 3 1 +2.4266 iter: 8 10:48:50 -4.57 -3.32 -510.684449 2 1 +2.4275 iter: 9 10:49:49 -4.60 -3.57 -510.687288 3 1 +2.3987 iter: 10 10:50:48 -4.54 -3.58 -510.689141 2 1 +2.3562 iter: 11 10:51:46 -4.87 -3.61 -510.689903 2 1 +2.3619 iter: 12 10:52:45 -5.66 -3.64 -510.689417 2 1 +2.3394 iter: 13 10:53:43 -5.59 -3.61 -510.688800 2 1 +2.3174 iter: 14 10:54:41 -6.08 -3.68 -510.689107 2 1 +2.3117 iter: 15 10:55:40 -5.45 -3.65 -510.692970 2 1 +2.3456 iter: 16 10:56:38 -5.37 -3.33 -510.689034 2 1 +2.3176 iter: 17 10:57:36 -6.02 -3.82 -510.688928 2 1 +2.3107 iter: 18 10:58:34 -5.95 -3.88 -510.688633 2 1 +2.2960 iter: 19 10:59:33 -6.50 -4.02 -510.688616 2 1 +2.2877 Converged after 19 iterations. Dipole moment: (-56.307833, -41.737808, -0.152286) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.302435) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002388) 1 O ( 0.000000, 0.000000, 0.031830) 2 O ( 0.000000, 0.000000, -0.013649) 3 O ( 0.000000, 0.000000, -0.013649) 4 O ( 0.000000, 0.000000, -0.028820) 5 O ( 0.000000, 0.000000, 0.001520) 6 O ( 0.000000, 0.000000, 0.000541) 7 O ( 0.000000, 0.000000, 0.000526) 8 O ( 0.000000, 0.000000, -0.007408) 9 O ( 0.000000, 0.000000, -0.010757) 10 O ( 0.000000, 0.000000, 0.000923) 11 O ( 0.000000, 0.000000, 0.000987) 12 O ( 0.000000, 0.000000, -0.003918) 13 O ( 0.000000, 0.000000, -0.003523) 14 O ( 0.000000, 0.000000, 0.029078) 15 O ( 0.000000, 0.000000, -0.016135) 16 O ( 0.000000, 0.000000, -0.016126) 17 O ( 0.000000, 0.000000, -0.009070) 18 O ( 0.000000, 0.000000, 0.002314) 19 O ( 0.000000, 0.000000, -0.001686) 20 O ( 0.000000, 0.000000, -0.001713) 21 O ( 0.000000, 0.000000, -0.005000) 22 O ( 0.000000, 0.000000, 0.072099) 23 O ( 0.000000, 0.000000, 0.003397) 24 O ( 0.000000, 0.000000, 0.003343) 25 O ( 0.000000, 0.000000, -0.154782) 26 O ( 0.000000, 0.000000, 0.051363) 27 O ( 0.000000, 0.000000, 0.050588) 28 O ( 0.000000, 0.000000, -0.003816) 29 O ( 0.000000, 0.000000, 0.029137) 30 O ( 0.000000, 0.000000, -0.013721) 31 O ( 0.000000, 0.000000, -0.013717) 32 O ( 0.000000, 0.000000, -0.009111) 33 O ( 0.000000, 0.000000, 0.002512) 34 O ( 0.000000, 0.000000, 0.000513) 35 O ( 0.000000, 0.000000, 0.000507) 36 O ( 0.000000, 0.000000, -0.007800) 37 O ( 0.000000, 0.000000, 0.072127) 38 O ( 0.000000, 0.000000, 0.000891) 39 O ( 0.000000, 0.000000, 0.000950) 40 O ( 0.000000, 0.000000, -0.152745) 41 O ( 0.000000, 0.000000, -0.004796) 42 O ( 0.000000, 0.000000, -0.004600) 43 O ( 0.000000, 0.000000, 0.162802) 44 O ( 0.000000, 0.000000, 0.159788) 45 O ( 0.000000, 0.000000, 0.160036) 46 Ru ( 0.000000, 0.000000, -0.158743) 47 Ru ( 0.000000, 0.000000, 0.643149) 48 Ru ( 0.000000, 0.000000, -0.089012) 49 Ru ( 0.000000, 0.000000, 0.028239) 50 Ru ( 0.000000, 0.000000, -0.073031) 51 Ru ( 0.000000, 0.000000, -0.071141) 52 Ru ( 0.000000, 0.000000, -0.010765) 53 Ru ( 0.000000, 0.000000, -0.236795) 54 Ru ( 0.000000, 0.000000, -0.220967) 55 Ru ( 0.000000, 0.000000, 0.626244) 56 Ru ( 0.000000, 0.000000, -0.078580) 57 Ru ( 0.000000, 0.000000, -0.032606) 58 Ru ( 0.000000, 0.000000, 0.170498) 59 Ru ( 0.000000, 0.000000, -0.050207) 60 Ru ( 0.000000, 0.000000, -1.082237) 61 Ru ( 0.000000, 0.000000, -0.221968) 62 Ru ( 0.000000, 0.000000, 0.644145) 63 Ru ( 0.000000, 0.000000, -0.078993) 64 Ru ( 0.000000, 0.000000, 0.026366) 65 Ru ( 0.000000, 0.000000, 0.172899) 66 Ru ( 0.000000, 0.000000, -0.070134) 67 Ru ( 0.000000, 0.000000, -0.249831) 68 O ( 0.000000, 0.000000, -0.022790) 69 Ni ( 0.000000, 0.000000, 1.138716) 70 Ni ( 0.000000, 0.000000, 1.148256) 71 O ( 0.000000, 0.000000, -0.004020) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.259541 Potential: -537.625009 External: +0.000000 XC: -379.964705 Entropy (-ST): -0.339121 Local: +22.811118 -------------------------- Free energy: -510.858176 Extrapolated: -510.688616 Dipole-layer corrected work functions: 5.635116, 6.097139 eV Spin contamination: 3.747865 electrons Fermi level: -5.86613 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05040 0.32518 -5.85848 0.15395 0 335 -5.94815 0.27919 -5.81415 0.08708 0 336 -5.90505 0.22844 -5.80958 0.08133 0 337 -5.86008 0.15660 -5.73223 0.02143 1 334 -5.99029 0.30766 -5.87882 0.18770 1 335 -5.96803 0.29491 -5.81617 0.08971 1 336 -5.92303 0.25244 -5.80167 0.07200 1 337 -5.84812 0.13697 -5.76452 0.03862 No gap Forces in eV/Ang: 0 O 0.00004 0.00030 -0.35646 1 O 0.00009 0.00122 0.40796 2 O -0.49396 0.00088 -0.68131 3 O 0.49400 0.00086 -0.68131 4 O -0.00028 -0.00171 0.00281 5 O -0.00014 -0.00166 0.30191 6 O 0.02273 0.02040 -0.09712 7 O -0.02277 0.02026 -0.09770 8 O 0.00059 -0.00071 -0.01871 9 O -0.00041 -0.00333 -0.03590 10 O 0.00185 0.00952 -0.01142 11 O -0.00227 0.00933 -0.01123 12 O 0.02204 0.00695 -0.00746 13 O 0.00001 -0.00983 -0.33580 14 O 0.00005 0.03463 0.38332 15 O -0.48149 0.00008 -0.68418 16 O 0.48154 0.00003 -0.68412 17 O 0.00029 0.00599 -0.00559 18 O 0.00016 0.06371 0.32140 19 O -0.05997 -0.00141 -0.03934 20 O 0.05955 -0.00145 -0.04002 21 O -0.00030 0.01544 -0.05408 22 O 0.00078 0.01311 0.04196 23 O 0.00998 -0.00370 -0.00801 24 O -0.00868 -0.00391 -0.00696 25 O -0.00212 0.05346 0.04555 26 O -0.01394 -0.01439 -0.03449 27 O 0.00674 -0.01697 -0.03200 28 O -0.00003 0.00669 -0.33769 29 O 0.00009 -0.03319 0.38355 30 O -0.49394 -0.00091 -0.68154 31 O 0.49400 -0.00091 -0.68151 32 O 0.00011 0.00105 -0.00345 33 O 0.00028 -0.07871 0.31282 34 O 0.02249 -0.02382 -0.09702 35 O -0.02265 -0.02373 -0.09769 36 O 0.00113 -0.02149 -0.04476 37 O 0.00090 0.00621 0.04540 38 O 0.00339 -0.01445 -0.01308 39 O -0.00401 -0.01404 -0.01288 40 O -0.00524 -0.06578 0.02642 41 O 0.02158 0.00051 -0.01465 42 O -0.02478 -0.01776 -0.01599 43 O 0.00006 0.00025 1.60466 44 O -0.00002 -0.00426 1.61933 45 O -0.00003 0.00569 1.61906 46 Ru 0.00000 -0.00020 1.64188 47 Ru -0.00010 0.01078 -2.53113 48 Ru -0.00036 -0.00544 0.25564 49 Ru 0.00007 -0.01287 -0.34520 50 Ru 0.00022 -0.00255 0.00524 51 Ru 0.00043 0.00420 -0.01073 52 Ru 0.00158 -0.00003 0.05454 53 Ru 0.00133 0.00097 0.02141 54 Ru 0.00006 -0.00712 1.63068 55 Ru -0.00013 -0.00037 -2.48452 56 Ru -0.00022 -0.08483 0.44686 57 Ru 0.00022 -0.00218 -0.35898 58 Ru 0.00049 -0.02504 -0.01811 59 Ru 0.00027 -0.00501 -0.03630 60 Ru -0.00064 -0.01572 0.04541 61 Ru 0.00007 0.00722 1.63105 62 Ru -0.00015 -0.01134 -2.53183 63 Ru -0.00044 0.07536 0.44831 64 Ru 0.00023 0.01860 -0.34891 65 Ru 0.00016 0.01968 -0.02120 66 Ru 0.00010 -0.00296 -0.01567 67 Ru 0.00180 -0.00547 0.01635 68 O -0.01257 -0.00509 -0.09112 69 Ni 0.00080 0.00748 -0.01179 70 Ni -0.00008 -0.02481 -0.01037 71 O -0.02876 0.00899 -0.01390 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197444 -0.001604 20.150388 ( 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 -0.001212 -0.003257 23.420919 ( 0.0000, 0.0000, 0.0000) 9 O 3.197354 -0.003973 22.809752 ( 0.0000, 0.0000, 0.0000) 10 O 1.244942 1.532470 21.422290 ( 0.0000, 0.0000, 0.0000) 11 O 5.149627 1.532376 21.422155 ( 0.0000, 0.0000, 0.0000) 12 O 4.458182 1.539452 24.812624 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197426 3.097242 20.175906 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001360 3.080781 23.358741 ( 0.0000, 0.0000, 0.0000) 22 O 3.197568 3.083748 22.612817 ( 0.0000, 0.0000, 0.0000) 23 O 1.239011 4.657611 21.424213 ( 0.0000, 0.0000, 0.0000) 24 O 5.155837 4.657609 21.423585 ( 0.0000, 0.0000, 0.0000) 25 O -0.003108 3.161728 25.877641 ( 0.0000, 0.0000, 0.0000) 26 O 4.443470 4.654764 24.715313 ( 0.0000, 0.0000, 0.0000) 27 O 1.948144 4.654070 24.716486 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197332 6.224702 20.177027 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001279 6.231445 23.355105 ( 0.0000, 0.0000, 0.0000) 37 O 3.197638 6.240449 22.611966 ( 0.0000, 0.0000, 0.0000) 38 O 1.245306 7.788345 21.421977 ( 0.0000, 0.0000, 0.0000) 39 O 5.149212 7.788475 21.421643 ( 0.0000, 0.0000, 0.0000) 40 O -0.004372 6.150043 25.884454 ( 0.0000, 0.0000, 0.0000) 41 O 4.461346 7.773679 24.805365 ( 0.0000, 0.0000, 0.0000) 42 O 1.931092 7.764077 24.802400 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000392 -0.003645 21.422986 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197166 1.499732 21.477135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194589 -0.006700 25.012193 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001776 1.605629 24.631782 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000371 3.083198 21.414412 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197337 4.658558 21.426347 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001564 4.659770 24.814627 ( 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 -0.000409 6.235785 21.410691 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197167 7.823204 21.475674 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000327 7.705683 24.626686 ( 0.0000, 0.0000, 0.0000) 68 O 3.179238 -0.017721 26.690878 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196971 6.196154 24.567861 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196057 3.115753 24.569293 ( 0.0000, 0.0000, 1.1000) 71 O 1.930749 1.541784 24.806415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:01:44 -2.13 +inf -514.850597 3 1 +1.9573 iter: 2 11:02:43 -1.65 -1.80 -559.006191 5 1 +0.0603 iter: 3 11:03:42 -1.93 -1.32 -510.617108 4 1 +1.9016 iter: 4 11:04:40 -2.68 -2.58 -510.611705 3 1 +2.0470 iter: 5 11:05:39 -3.24 -2.72 -510.634977 3 1 +2.3610 iter: 6 11:06:38 -3.47 -2.86 -510.649986 3 1 +2.5784 iter: 7 11:07:36 -3.71 -3.06 -510.661493 3 1 +2.6528 iter: 8 11:08:34 -4.08 -3.16 -510.665897 3 1 +2.6400 iter: 9 11:09:32 -4.57 -3.13 -510.666301 2 1 +2.6139 iter: 10 11:10:31 -4.29 -3.15 -510.664953 3 1 +2.5382 iter: 11 11:11:29 -4.79 -3.31 -510.665000 2 1 +2.5452 iter: 12 11:12:27 -4.58 -3.30 -510.667075 2 1 +2.5736 iter: 13 11:13:26 -5.45 -3.27 -510.664018 2 1 +2.5522 iter: 14 11:14:25 -5.33 -3.41 -510.662848 2 1 +2.5177 iter: 15 11:15:23 -5.32 -3.50 -510.662703 2 1 +2.4791 iter: 16 11:16:22 -5.30 -3.54 -510.665951 2 1 +2.4923 iter: 17 11:17:20 -5.11 -3.34 -510.662250 3 1 +2.4641 iter: 18 11:18:18 -5.12 -3.78 -510.662521 2 1 +2.4507 iter: 19 11:19:17 -5.46 -3.83 -510.662370 2 1 +2.4579 iter: 20 11:20:15 -5.82 -3.87 -510.662501 2 1 +2.4528 iter: 21 11:21:13 -5.47 -3.92 -510.662997 2 1 +2.4015 iter: 22 11:22:11 -6.00 -3.83 -510.662694 2 1 +2.4151 iter: 23 11:23:10 -6.42 -3.99 -510.662845 2 1 +2.3967 iter: 24 11:24:08 -5.92 -4.01 -510.663371 2 1 +2.3308 iter: 25 11:25:06 -5.41 -3.97 -510.664321 2 1 +2.2257 iter: 26 11:26:05 -5.15 -3.82 -510.665225 2 1 +2.1216 iter: 27 11:27:03 -6.06 -3.77 -510.664967 2 1 +2.1389 iter: 28 11:28:01 -5.84 -3.80 -510.665304 2 1 +2.1193 iter: 29 11:29:00 -5.17 -3.67 -510.664651 3 1 +2.1474 iter: 30 11:29:59 -5.77 -3.97 -510.664668 2 1 +2.1439 iter: 31 11:30:58 -6.02 -3.99 -510.664747 2 1 +2.1472 iter: 32 11:31:57 -6.34 -3.94 -510.664683 2 1 +2.1485 iter: 33 11:32:56 -6.59 -4.04 -510.664701 2 1 +2.1533 Converged after 33 iterations. Dipole moment: (-56.302806, -41.570601, -0.125373) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.146479) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004132) 1 O ( 0.000000, 0.000000, 0.031392) 2 O ( 0.000000, 0.000000, -0.016989) 3 O ( 0.000000, 0.000000, -0.016989) 4 O ( 0.000000, 0.000000, -0.029334) 5 O ( 0.000000, 0.000000, 0.002384) 6 O ( 0.000000, 0.000000, 0.000372) 7 O ( 0.000000, 0.000000, 0.000350) 8 O ( 0.000000, 0.000000, -0.007486) 9 O ( 0.000000, 0.000000, -0.012160) 10 O ( 0.000000, 0.000000, 0.001108) 11 O ( 0.000000, 0.000000, 0.001211) 12 O ( 0.000000, 0.000000, -0.005984) 13 O ( 0.000000, 0.000000, -0.006023) 14 O ( 0.000000, 0.000000, 0.029155) 15 O ( 0.000000, 0.000000, -0.020185) 16 O ( 0.000000, 0.000000, -0.020174) 17 O ( 0.000000, 0.000000, -0.009009) 18 O ( 0.000000, 0.000000, 0.003069) 19 O ( 0.000000, 0.000000, -0.001961) 20 O ( 0.000000, 0.000000, -0.002000) 21 O ( 0.000000, 0.000000, -0.006205) 22 O ( 0.000000, 0.000000, 0.073398) 23 O ( 0.000000, 0.000000, 0.003720) 24 O ( 0.000000, 0.000000, 0.003665) 25 O ( 0.000000, 0.000000, -0.156867) 26 O ( 0.000000, 0.000000, 0.056541) 27 O ( 0.000000, 0.000000, 0.054908) 28 O ( 0.000000, 0.000000, -0.006366) 29 O ( 0.000000, 0.000000, 0.029194) 30 O ( 0.000000, 0.000000, -0.017098) 31 O ( 0.000000, 0.000000, -0.017092) 32 O ( 0.000000, 0.000000, -0.008969) 33 O ( 0.000000, 0.000000, 0.003172) 34 O ( 0.000000, 0.000000, 0.000357) 35 O ( 0.000000, 0.000000, 0.000350) 36 O ( 0.000000, 0.000000, -0.008612) 37 O ( 0.000000, 0.000000, 0.072981) 38 O ( 0.000000, 0.000000, 0.001057) 39 O ( 0.000000, 0.000000, 0.001152) 40 O ( 0.000000, 0.000000, -0.155984) 41 O ( 0.000000, 0.000000, -0.006769) 42 O ( 0.000000, 0.000000, -0.006738) 43 O ( 0.000000, 0.000000, 0.162509) 44 O ( 0.000000, 0.000000, 0.160229) 45 O ( 0.000000, 0.000000, 0.160419) 46 Ru ( 0.000000, 0.000000, -0.189851) 47 Ru ( 0.000000, 0.000000, 0.645506) 48 Ru ( 0.000000, 0.000000, -0.092064) 49 Ru ( 0.000000, 0.000000, 0.031814) 50 Ru ( 0.000000, 0.000000, -0.077104) 51 Ru ( 0.000000, 0.000000, -0.076752) 52 Ru ( 0.000000, 0.000000, 0.003327) 53 Ru ( 0.000000, 0.000000, -0.253597) 54 Ru ( 0.000000, 0.000000, -0.271478) 55 Ru ( 0.000000, 0.000000, 0.641110) 56 Ru ( 0.000000, 0.000000, -0.082001) 57 Ru ( 0.000000, 0.000000, -0.036890) 58 Ru ( 0.000000, 0.000000, 0.177761) 59 Ru ( 0.000000, 0.000000, -0.042186) 60 Ru ( 0.000000, 0.000000, -1.077712) 61 Ru ( 0.000000, 0.000000, -0.273598) 62 Ru ( 0.000000, 0.000000, 0.646161) 63 Ru ( 0.000000, 0.000000, -0.082568) 64 Ru ( 0.000000, 0.000000, 0.030281) 65 Ru ( 0.000000, 0.000000, 0.179578) 66 Ru ( 0.000000, 0.000000, -0.080678) 67 Ru ( 0.000000, 0.000000, -0.266956) 68 O ( 0.000000, 0.000000, -0.013612) 69 Ni ( 0.000000, 0.000000, 1.146206) 70 Ni ( 0.000000, 0.000000, 1.151502) 71 O ( 0.000000, 0.000000, -0.006384) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.540591 Potential: -538.572659 External: +0.000000 XC: -380.263366 Entropy (-ST): -0.338710 Local: +22.800089 -------------------------- Free energy: -510.834056 Extrapolated: -510.664701 Dipole-layer corrected work functions: 5.629198, 6.009568 eV Spin contamination: 3.971890 electrons Fermi level: -5.81938 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00233 0.32496 -5.81459 0.15869 0 335 -5.90047 0.27834 -5.77776 0.10104 0 336 -5.85527 0.22404 -5.76187 0.08015 0 337 -5.80813 0.14798 -5.68855 0.02269 1 334 -5.94210 0.30696 -5.83781 0.19704 1 335 -5.92126 0.29489 -5.77435 0.09630 1 336 -5.87272 0.24800 -5.75254 0.06934 1 337 -5.78952 0.11832 -5.72031 0.04039 No gap Forces in eV/Ang: 0 O 0.00003 -0.00023 -0.32702 1 O 0.00012 0.00049 0.40361 2 O -0.48124 0.00073 -0.68044 3 O 0.48131 0.00068 -0.68045 4 O -0.00007 -0.00079 -0.02223 5 O 0.00019 -0.00863 0.32197 6 O 0.02603 0.02002 -0.09241 7 O -0.02597 0.01997 -0.09305 8 O 0.00220 -0.01461 0.09018 9 O -0.00026 0.00990 -0.03016 10 O -0.01624 -0.00425 0.00196 11 O 0.01929 -0.00507 0.00232 12 O -0.08553 -0.02028 0.04714 13 O -0.00001 -0.01171 -0.30439 14 O -0.00000 0.03093 0.37637 15 O -0.46680 0.00008 -0.68329 16 O 0.46681 0.00002 -0.68323 17 O 0.00046 0.00466 0.02235 18 O 0.00040 0.04774 0.30229 19 O -0.05655 -0.00021 -0.03973 20 O 0.05616 -0.00030 -0.04033 21 O 0.00058 -0.06742 0.07757 22 O -0.00077 -0.06903 -0.15012 23 O 0.02622 -0.00476 -0.03316 24 O -0.02711 -0.00457 -0.03312 25 O -0.00405 -0.09041 0.15438 26 O 0.09213 -0.01553 -0.00662 27 O -0.09107 -0.01911 -0.01055 28 O -0.00001 0.00736 -0.30726 29 O 0.00007 -0.02999 0.37307 30 O -0.48103 -0.00076 -0.68057 31 O 0.48109 -0.00077 -0.68054 32 O 0.00001 -0.01352 -0.00257 33 O 0.00004 -0.06717 0.28726 34 O 0.02396 -0.02406 -0.09122 35 O -0.02406 -0.02402 -0.09191 36 O 0.00153 0.04315 0.08941 37 O 0.00003 0.01888 -0.14542 38 O -0.03102 0.01305 -0.00653 39 O 0.03386 0.01274 -0.00553 40 O 0.00472 0.13746 0.16175 41 O -0.05863 0.01568 0.03938 42 O 0.06912 -0.00460 0.04473 43 O 0.00006 0.00025 1.61648 44 O -0.00003 -0.00322 1.62647 45 O -0.00005 0.00412 1.62552 46 Ru 0.00001 -0.00010 1.66435 47 Ru -0.00010 0.00943 -2.52593 48 Ru -0.00054 -0.00194 0.25996 49 Ru -0.00008 -0.01960 -0.34775 50 Ru -0.00287 0.03171 0.01466 51 Ru -0.00178 0.02649 0.03610 52 Ru 0.00590 -0.02716 -1.03849 53 Ru -0.00593 0.00375 -0.23112 54 Ru 0.00006 -0.00763 1.64941 55 Ru -0.00007 0.00036 -2.48226 56 Ru -0.00010 -0.07940 0.42959 57 Ru 0.00029 -0.00431 -0.36435 58 Ru -0.00130 0.18386 0.06159 59 Ru 0.00101 0.08746 0.17710 60 Ru -0.00116 -0.01609 -0.23479 61 Ru 0.00010 0.00751 1.65002 62 Ru -0.00017 -0.01031 -2.52477 63 Ru -0.00035 0.07275 0.44447 64 Ru 0.00018 0.02951 -0.35425 65 Ru 0.00040 -0.20734 0.08340 66 Ru 0.00020 -0.08200 0.07405 67 Ru -0.00724 -0.00175 -0.22037 68 O -0.01294 -0.00438 0.93982 69 Ni -0.00364 -0.07476 -0.01461 70 Ni -0.00376 0.07336 0.00193 71 O 0.08255 -0.00672 0.03460 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197466 -0.001772 20.149086 ( 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 -0.001376 -0.003619 23.418781 ( 0.0000, 0.0000, 0.0000) 9 O 3.197416 -0.003121 22.814045 ( 0.0000, 0.0000, 0.0000) 10 O 1.243278 1.533295 21.423968 ( 0.0000, 0.0000, 0.0000) 11 O 5.151312 1.533221 21.423822 ( 0.0000, 0.0000, 0.0000) 12 O 4.455794 1.538270 24.810460 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197392 3.096770 20.177690 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001345 3.081421 23.364630 ( 0.0000, 0.0000, 0.0000) 22 O 3.197427 3.080106 22.605240 ( 0.0000, 0.0000, 0.0000) 23 O 1.240053 4.658154 21.423557 ( 0.0000, 0.0000, 0.0000) 24 O 5.154631 4.658204 21.422778 ( 0.0000, 0.0000, 0.0000) 25 O -0.002973 3.150696 25.875478 ( 0.0000, 0.0000, 0.0000) 26 O 4.447417 4.656828 24.720435 ( 0.0000, 0.0000, 0.0000) 27 O 1.945036 4.656448 24.720965 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197313 6.225002 20.177987 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001393 6.231411 23.360639 ( 0.0000, 0.0000, 0.0000) 37 O 3.197508 6.241294 22.604657 ( 0.0000, 0.0000, 0.0000) 38 O 1.243010 7.788770 21.423589 ( 0.0000, 0.0000, 0.0000) 39 O 5.151606 7.788827 21.423297 ( 0.0000, 0.0000, 0.0000) 40 O -0.003731 6.162484 25.884174 ( 0.0000, 0.0000, 0.0000) 41 O 4.459504 7.774045 24.804389 ( 0.0000, 0.0000, 0.0000) 42 O 1.933155 7.766481 24.801566 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000458 -0.002412 21.420749 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197112 1.499202 21.477025 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194539 -0.007121 25.002103 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002002 1.603397 24.623089 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000450 3.088795 21.416991 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197296 4.660288 21.429394 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001440 4.660844 24.812526 ( 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 -0.000422 6.230706 21.414046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197194 7.822316 21.476858 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000809 7.708133 24.619468 ( 0.0000, 0.0000, 0.0000) 68 O 3.181071 -0.017411 26.704098 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196856 6.193445 24.568709 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196103 3.120888 24.569955 ( 0.0000, 0.0000, 1.1000) 71 O 1.933679 1.540579 24.804789 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:35:07 -2.35 +inf -511.066657 4 1 +1.8948 iter: 2 11:36:06 -2.65 -2.37 -513.376807 3 1 +1.2671 iter: 3 11:37:05 -2.88 -1.89 -510.779775 3 1 +1.8953 iter: 4 11:38:04 -3.82 -2.66 -510.704660 3 1 +2.0301 iter: 5 11:39:03 -4.18 -3.03 -510.697487 3 1 +2.0663 iter: 6 11:40:02 -4.28 -3.14 -510.695232 3 1 +2.1773 iter: 7 11:41:00 -5.06 -3.20 -510.691763 2 1 +2.1345 iter: 8 11:41:58 -5.12 -3.36 -510.691256 2 1 +2.1439 iter: 9 11:42:57 -4.85 -3.35 -510.690639 2 1 +2.2123 iter: 10 11:43:55 -4.93 -3.41 -510.690254 2 1 +2.1974 iter: 11 11:44:53 -5.59 -3.44 -510.690597 2 1 +2.2275 iter: 12 11:45:52 -5.40 -3.43 -510.689630 2 1 +2.2183 iter: 13 11:46:50 -5.10 -3.59 -510.689275 2 1 +2.2140 iter: 14 11:47:49 -4.96 -3.70 -510.689339 2 1 +2.2028 iter: 15 11:48:47 -5.63 -3.73 -510.690427 2 1 +2.2415 iter: 16 11:49:46 -5.43 -3.51 -510.689140 2 1 +2.2132 iter: 17 11:50:44 -5.53 -3.90 -510.689121 2 1 +2.2132 iter: 18 11:51:42 -5.74 -3.93 -510.689152 2 1 +2.2071 iter: 19 11:52:40 -5.80 -3.99 -510.689754 2 1 +2.2191 iter: 20 11:53:39 -6.00 -3.72 -510.689128 2 1 +2.2060 iter: 21 11:54:38 -6.79 -4.15 -510.689143 2 1 +2.2062 Converged after 21 iterations. Dipole moment: (-56.304599, -41.676095, -0.150364) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.208681) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003622) 1 O ( 0.000000, 0.000000, 0.031753) 2 O ( 0.000000, 0.000000, -0.015996) 3 O ( 0.000000, 0.000000, -0.015996) 4 O ( 0.000000, 0.000000, -0.029273) 5 O ( 0.000000, 0.000000, 0.002209) 6 O ( 0.000000, 0.000000, 0.000459) 7 O ( 0.000000, 0.000000, 0.000443) 8 O ( 0.000000, 0.000000, -0.007595) 9 O ( 0.000000, 0.000000, -0.011382) 10 O ( 0.000000, 0.000000, 0.000863) 11 O ( 0.000000, 0.000000, 0.000935) 12 O ( 0.000000, 0.000000, -0.004166) 13 O ( 0.000000, 0.000000, -0.005096) 14 O ( 0.000000, 0.000000, 0.029080) 15 O ( 0.000000, 0.000000, -0.018766) 16 O ( 0.000000, 0.000000, -0.018756) 17 O ( 0.000000, 0.000000, -0.009138) 18 O ( 0.000000, 0.000000, 0.002867) 19 O ( 0.000000, 0.000000, -0.001791) 20 O ( 0.000000, 0.000000, -0.001821) 21 O ( 0.000000, 0.000000, -0.005564) 22 O ( 0.000000, 0.000000, 0.072158) 23 O ( 0.000000, 0.000000, 0.003532) 24 O ( 0.000000, 0.000000, 0.003476) 25 O ( 0.000000, 0.000000, -0.156092) 26 O ( 0.000000, 0.000000, 0.054481) 27 O ( 0.000000, 0.000000, 0.053500) 28 O ( 0.000000, 0.000000, -0.005406) 29 O ( 0.000000, 0.000000, 0.029128) 30 O ( 0.000000, 0.000000, -0.016081) 31 O ( 0.000000, 0.000000, -0.016077) 32 O ( 0.000000, 0.000000, -0.009152) 33 O ( 0.000000, 0.000000, 0.003022) 34 O ( 0.000000, 0.000000, 0.000432) 35 O ( 0.000000, 0.000000, 0.000426) 36 O ( 0.000000, 0.000000, -0.008191) 37 O ( 0.000000, 0.000000, 0.072173) 38 O ( 0.000000, 0.000000, 0.000828) 39 O ( 0.000000, 0.000000, 0.000896) 40 O ( 0.000000, 0.000000, -0.154626) 41 O ( 0.000000, 0.000000, -0.004994) 42 O ( 0.000000, 0.000000, -0.004807) 43 O ( 0.000000, 0.000000, 0.162863) 44 O ( 0.000000, 0.000000, 0.160126) 45 O ( 0.000000, 0.000000, 0.160362) 46 Ru ( 0.000000, 0.000000, -0.185446) 47 Ru ( 0.000000, 0.000000, 0.647817) 48 Ru ( 0.000000, 0.000000, -0.089916) 49 Ru ( 0.000000, 0.000000, 0.031929) 50 Ru ( 0.000000, 0.000000, -0.075769) 51 Ru ( 0.000000, 0.000000, -0.076532) 52 Ru ( 0.000000, 0.000000, -0.008072) 53 Ru ( 0.000000, 0.000000, -0.239014) 54 Ru ( 0.000000, 0.000000, -0.254487) 55 Ru ( 0.000000, 0.000000, 0.634356) 56 Ru ( 0.000000, 0.000000, -0.081920) 57 Ru ( 0.000000, 0.000000, -0.031485) 58 Ru ( 0.000000, 0.000000, 0.172310) 59 Ru ( 0.000000, 0.000000, -0.046880) 60 Ru ( 0.000000, 0.000000, -1.077876) 61 Ru ( 0.000000, 0.000000, -0.255852) 62 Ru ( 0.000000, 0.000000, 0.648735) 63 Ru ( 0.000000, 0.000000, -0.082362) 64 Ru ( 0.000000, 0.000000, 0.030015) 65 Ru ( 0.000000, 0.000000, 0.174356) 66 Ru ( 0.000000, 0.000000, -0.075979) 67 Ru ( 0.000000, 0.000000, -0.252606) 68 O ( 0.000000, 0.000000, -0.020523) 69 Ni ( 0.000000, 0.000000, 1.144939) 70 Ni ( 0.000000, 0.000000, 1.152396) 71 O ( 0.000000, 0.000000, -0.004332) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.246393 Potential: -537.542221 External: +0.000000 XC: -380.031030 Entropy (-ST): -0.338729 Local: +22.807079 -------------------------- Free energy: -510.858508 Extrapolated: -510.689143 Dipole-layer corrected work functions: 5.627879, 6.084071 eV Spin contamination: 3.887838 electrons Fermi level: -5.85598 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03850 0.32489 -5.84949 0.15587 0 335 -5.93630 0.27764 -5.81139 0.09692 0 336 -5.89508 0.22871 -5.79874 0.08049 0 337 -5.84974 0.15628 -5.72334 0.02194 1 334 -5.97933 0.30727 -5.87307 0.19488 1 335 -5.95636 0.29387 -5.80872 0.09329 1 336 -5.91082 0.24990 -5.78792 0.06802 1 337 -5.83008 0.12445 -5.75695 0.04042 No gap Forces in eV/Ang: 0 O 0.00003 0.00011 -0.32350 1 O 0.00010 0.00112 0.39898 2 O -0.48879 0.00184 -0.67957 3 O 0.48884 0.00181 -0.67958 4 O -0.00013 -0.00180 0.00212 5 O -0.00018 -0.00207 0.30081 6 O 0.02364 0.02031 -0.09529 7 O -0.02363 0.02021 -0.09592 8 O 0.00096 -0.00251 -0.00553 9 O 0.00079 -0.00011 -0.00286 10 O -0.00133 0.00118 -0.00084 11 O 0.00181 0.00089 -0.00070 12 O -0.00909 0.00096 0.00567 13 O -0.00001 -0.01063 -0.30482 14 O 0.00002 0.03454 0.37487 15 O -0.47632 0.00011 -0.68229 16 O 0.47635 0.00006 -0.68223 17 O 0.00028 -0.00109 -0.00385 18 O 0.00022 0.05963 0.31184 19 O -0.06066 -0.00149 -0.03802 20 O 0.06025 -0.00154 -0.03866 21 O 0.00074 0.01587 -0.00140 22 O 0.00032 -0.00602 -0.00568 23 O 0.00489 -0.00205 0.00132 24 O -0.00480 -0.00202 0.00199 25 O 0.00008 -0.01689 0.03620 26 O 0.01352 -0.00850 -0.02361 27 O -0.01415 -0.00988 -0.02376 28 O -0.00003 0.00738 -0.30699 29 O 0.00008 -0.03327 0.37472 30 O -0.48869 -0.00192 -0.67977 31 O 0.48875 -0.00192 -0.67975 32 O -0.00000 0.00187 -0.00701 33 O 0.00020 -0.07612 0.30010 34 O 0.02234 -0.02366 -0.09426 35 O -0.02247 -0.02360 -0.09495 36 O 0.00164 -0.02306 0.01082 37 O 0.00022 0.00235 -0.00065 38 O -0.00257 -0.00128 -0.00182 39 O 0.00309 -0.00111 -0.00137 40 O -0.00113 0.00007 0.02062 41 O -0.00661 0.00219 -0.00168 42 O 0.00814 -0.00935 0.00101 43 O 0.00006 0.00024 1.62569 44 O -0.00003 -0.00314 1.63988 45 O -0.00004 0.00445 1.63939 46 Ru 0.00001 -0.00020 1.67363 47 Ru -0.00010 0.00814 -2.52884 48 Ru -0.00038 -0.00558 0.25270 49 Ru 0.00001 -0.01397 -0.33936 50 Ru 0.00006 -0.00029 0.01126 51 Ru 0.00030 -0.01885 -0.00085 52 Ru 0.00026 -0.00647 -0.01244 53 Ru 0.00250 0.01955 -0.00900 54 Ru 0.00006 -0.00829 1.65900 55 Ru -0.00012 -0.00029 -2.48264 56 Ru -0.00016 -0.08100 0.44890 57 Ru 0.00025 -0.00284 -0.35872 58 Ru 0.00021 -0.00429 -0.00129 59 Ru 0.00034 -0.00291 0.00789 60 Ru 0.00113 -0.01791 0.02603 61 Ru 0.00008 0.00835 1.65926 62 Ru -0.00015 -0.00865 -2.52921 63 Ru -0.00042 0.07325 0.45320 64 Ru 0.00021 0.02172 -0.34308 65 Ru 0.00058 -0.00172 -0.00187 66 Ru 0.00022 0.01620 0.00287 67 Ru 0.00426 -0.02353 -0.01863 68 O -0.00680 -0.00495 0.04971 69 Ni -0.00116 0.00172 -0.02035 70 Ni -0.00096 -0.01358 -0.01331 71 O 0.00720 0.00403 0.00108 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197463 -0.001781 20.148874 ( 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 -0.001355 -0.003710 23.418181 ( 0.0000, 0.0000, 0.0000) 9 O 3.197430 -0.003132 22.813897 ( 0.0000, 0.0000, 0.0000) 10 O 1.243227 1.533305 21.423927 ( 0.0000, 0.0000, 0.0000) 11 O 5.151377 1.533232 21.423791 ( 0.0000, 0.0000, 0.0000) 12 O 4.455824 1.538130 24.810599 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197399 3.096818 20.177622 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001348 3.081184 23.364444 ( 0.0000, 0.0000, 0.0000) 22 O 3.197432 3.079925 22.604928 ( 0.0000, 0.0000, 0.0000) 23 O 1.240204 4.658079 21.423447 ( 0.0000, 0.0000, 0.0000) 24 O 5.154489 4.658124 21.422689 ( 0.0000, 0.0000, 0.0000) 25 O -0.003000 3.150263 25.876969 ( 0.0000, 0.0000, 0.0000) 26 O 4.448046 4.656569 24.719749 ( 0.0000, 0.0000, 0.0000) 27 O 1.944385 4.656127 24.720205 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197316 6.224988 20.177839 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001363 6.231392 23.360613 ( 0.0000, 0.0000, 0.0000) 37 O 3.197515 6.241378 22.604425 ( 0.0000, 0.0000, 0.0000) 38 O 1.242915 7.788738 21.423493 ( 0.0000, 0.0000, 0.0000) 39 O 5.151707 7.788797 21.423209 ( 0.0000, 0.0000, 0.0000) 40 O -0.003766 6.162216 25.885075 ( 0.0000, 0.0000, 0.0000) 41 O 4.459657 7.774309 24.804365 ( 0.0000, 0.0000, 0.0000) 42 O 1.933055 7.766428 24.801592 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000455 -0.002407 21.420685 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197119 1.498916 21.476852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194544 -0.007257 25.002361 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001959 1.603675 24.622291 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000440 3.088676 21.416954 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197307 4.660285 21.429280 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001444 4.660453 24.813845 ( 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 -0.000413 6.230662 21.413975 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197195 7.822536 21.476730 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000730 7.707665 24.618528 ( 0.0000, 0.0000, 0.0000) 68 O 3.180855 -0.017561 26.704852 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196847 6.193191 24.568262 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196077 3.120888 24.569658 ( 0.0000, 0.0000, 1.1000) 71 O 1.933561 1.540520 24.804819 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:56:49 -4.31 +inf -510.709729 2 1 +2.2800 iter: 2 11:57:48 -4.05 -2.98 -510.825304 2 1 +2.0328 iter: 3 11:58:47 -4.20 -2.56 -510.689571 3 1 +2.2378 iter: 4 11:59:45 -5.06 -3.99 -510.689543 2 1 +2.2370 iter: 5 12:00:44 -5.47 -4.08 -510.689447 2 1 +2.2320 iter: 6 12:01:42 -5.77 -4.19 -510.689390 2 1 +2.2291 iter: 7 12:02:41 -6.56 -4.32 -510.689426 2 1 +2.2203 Converged after 7 iterations. Dipole moment: (-56.308768, -41.646863, -0.149153) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.230117) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003487) 1 O ( 0.000000, 0.000000, 0.031788) 2 O ( 0.000000, 0.000000, -0.015729) 3 O ( 0.000000, 0.000000, -0.015729) 4 O ( 0.000000, 0.000000, -0.029301) 5 O ( 0.000000, 0.000000, 0.002121) 6 O ( 0.000000, 0.000000, 0.000467) 7 O ( 0.000000, 0.000000, 0.000450) 8 O ( 0.000000, 0.000000, -0.007610) 9 O ( 0.000000, 0.000000, -0.011152) 10 O ( 0.000000, 0.000000, 0.000872) 11 O ( 0.000000, 0.000000, 0.000946) 12 O ( 0.000000, 0.000000, -0.003835) 13 O ( 0.000000, 0.000000, -0.004970) 14 O ( 0.000000, 0.000000, 0.029113) 15 O ( 0.000000, 0.000000, -0.018411) 16 O ( 0.000000, 0.000000, -0.018401) 17 O ( 0.000000, 0.000000, -0.009180) 18 O ( 0.000000, 0.000000, 0.002799) 19 O ( 0.000000, 0.000000, -0.001784) 20 O ( 0.000000, 0.000000, -0.001816) 21 O ( 0.000000, 0.000000, -0.005538) 22 O ( 0.000000, 0.000000, 0.072271) 23 O ( 0.000000, 0.000000, 0.003528) 24 O ( 0.000000, 0.000000, 0.003471) 25 O ( 0.000000, 0.000000, -0.156255) 26 O ( 0.000000, 0.000000, 0.055285) 27 O ( 0.000000, 0.000000, 0.054293) 28 O ( 0.000000, 0.000000, -0.005264) 29 O ( 0.000000, 0.000000, 0.029157) 30 O ( 0.000000, 0.000000, -0.015810) 31 O ( 0.000000, 0.000000, -0.015806) 32 O ( 0.000000, 0.000000, -0.009181) 33 O ( 0.000000, 0.000000, 0.002955) 34 O ( 0.000000, 0.000000, 0.000442) 35 O ( 0.000000, 0.000000, 0.000436) 36 O ( 0.000000, 0.000000, -0.008103) 37 O ( 0.000000, 0.000000, 0.072316) 38 O ( 0.000000, 0.000000, 0.000839) 39 O ( 0.000000, 0.000000, 0.000911) 40 O ( 0.000000, 0.000000, -0.155126) 41 O ( 0.000000, 0.000000, -0.004624) 42 O ( 0.000000, 0.000000, -0.004438) 43 O ( 0.000000, 0.000000, 0.162865) 44 O ( 0.000000, 0.000000, 0.160023) 45 O ( 0.000000, 0.000000, 0.160262) 46 Ru ( 0.000000, 0.000000, -0.183003) 47 Ru ( 0.000000, 0.000000, 0.647057) 48 Ru ( 0.000000, 0.000000, -0.089909) 49 Ru ( 0.000000, 0.000000, 0.031618) 50 Ru ( 0.000000, 0.000000, -0.075556) 51 Ru ( 0.000000, 0.000000, -0.076488) 52 Ru ( 0.000000, 0.000000, -0.009270) 53 Ru ( 0.000000, 0.000000, -0.238034) 54 Ru ( 0.000000, 0.000000, -0.249970) 55 Ru ( 0.000000, 0.000000, 0.633963) 56 Ru ( 0.000000, 0.000000, -0.081771) 57 Ru ( 0.000000, 0.000000, -0.031657) 58 Ru ( 0.000000, 0.000000, 0.172682) 59 Ru ( 0.000000, 0.000000, -0.047841) 60 Ru ( 0.000000, 0.000000, -1.078085) 61 Ru ( 0.000000, 0.000000, -0.251216) 62 Ru ( 0.000000, 0.000000, 0.647873) 63 Ru ( 0.000000, 0.000000, -0.082190) 64 Ru ( 0.000000, 0.000000, 0.029682) 65 Ru ( 0.000000, 0.000000, 0.174662) 66 Ru ( 0.000000, 0.000000, -0.075466) 67 Ru ( 0.000000, 0.000000, -0.251203) 68 O ( 0.000000, 0.000000, -0.021554) 69 Ni ( 0.000000, 0.000000, 1.148104) 70 Ni ( 0.000000, 0.000000, 1.154779) 71 O ( 0.000000, 0.000000, -0.004022) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.321804 Potential: -537.617191 External: +0.000000 XC: -380.041397 Entropy (-ST): -0.338736 Local: +22.816727 -------------------------- Free energy: -510.858794 Extrapolated: -510.689426 Dipole-layer corrected work functions: 5.630730, 6.083248 eV Spin contamination: 3.873373 electrons Fermi level: -5.85699 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03908 0.32482 -5.84958 0.15434 0 335 -5.93690 0.27725 -5.81058 0.09443 0 336 -5.89712 0.23017 -5.79979 0.08053 0 337 -5.85108 0.15682 -5.72516 0.02228 1 334 -5.98120 0.30768 -5.87284 0.19286 1 335 -5.95765 0.29406 -5.81036 0.09414 1 336 -5.91256 0.25079 -5.78959 0.06874 1 337 -5.83082 0.12401 -5.75727 0.03993 No gap Forces in eV/Ang: 0 O 0.00005 0.00015 -0.32944 1 O 0.00011 0.00111 0.39681 2 O -0.48983 0.00097 -0.68325 3 O 0.48988 0.00093 -0.68326 4 O -0.00044 0.00043 -0.01839 5 O -0.00001 -0.00315 0.31003 6 O 0.02333 0.02078 -0.09424 7 O -0.02334 0.02069 -0.09478 8 O 0.00138 -0.00780 0.00124 9 O -0.00045 0.00720 0.02579 10 O -0.00736 0.00754 -0.00737 11 O 0.00862 0.00699 -0.00666 12 O -0.00669 -0.01944 -0.00079 13 O 0.00001 -0.01084 -0.30772 14 O 0.00003 0.03413 0.37527 15 O -0.47779 0.00007 -0.68639 16 O 0.47782 0.00002 -0.68633 17 O 0.00037 -0.00311 0.01613 18 O 0.00026 0.06031 0.31660 19 O -0.05850 -0.00098 -0.03950 20 O 0.05809 -0.00105 -0.04015 21 O -0.00056 -0.02713 0.01342 22 O 0.00033 -0.03897 -0.05883 23 O 0.01078 -0.00047 -0.02004 24 O -0.01069 -0.00045 -0.01904 25 O -0.00303 -0.02505 0.09129 26 O 0.04139 -0.01936 -0.01310 27 O -0.04008 -0.02413 -0.01611 28 O -0.00002 0.00732 -0.30937 29 O 0.00009 -0.03277 0.37449 30 O -0.48976 -0.00099 -0.68349 31 O 0.48982 -0.00099 -0.68346 32 O 0.00015 0.00002 0.01464 33 O 0.00016 -0.07805 0.30546 34 O 0.02303 -0.02428 -0.09400 35 O -0.02317 -0.02421 -0.09464 36 O 0.00022 0.01654 0.02153 37 O 0.00068 0.01928 -0.05631 38 O -0.01116 -0.00757 -0.01151 39 O 0.01214 -0.00739 -0.01034 40 O -0.00437 -0.00564 0.07217 41 O 0.00399 0.03062 -0.00530 42 O -0.00069 0.00638 -0.00488 43 O 0.00005 0.00029 1.63227 44 O -0.00003 -0.00388 1.64565 45 O -0.00004 0.00518 1.64536 46 Ru 0.00000 -0.00015 1.66634 47 Ru -0.00009 0.00900 -2.53062 48 Ru -0.00048 -0.00422 0.25739 49 Ru 0.00003 -0.01062 -0.34156 50 Ru -0.00021 -0.00152 0.00264 51 Ru -0.00056 0.04532 0.01258 52 Ru 0.00100 -0.00030 -0.14388 53 Ru -0.00197 -0.01700 0.00469 54 Ru 0.00006 -0.00795 1.65305 55 Ru -0.00012 -0.00007 -2.48401 56 Ru -0.00019 -0.08386 0.44135 57 Ru 0.00024 -0.00228 -0.35493 58 Ru -0.00007 0.01118 -0.01617 59 Ru 0.00026 0.01136 -0.00513 60 Ru -0.00257 -0.00466 -0.04893 61 Ru 0.00008 0.00796 1.65333 62 Ru -0.00015 -0.00977 -2.53095 63 Ru -0.00042 0.07433 0.44565 64 Ru 0.00022 0.01751 -0.34442 65 Ru -0.00013 -0.01412 -0.01261 66 Ru -0.00003 -0.04854 0.00474 67 Ru -0.00237 0.01695 0.00538 68 O -0.01145 -0.00897 0.16813 69 Ni 0.00012 0.00519 -0.00743 70 Ni -0.00084 -0.02490 -0.00637 71 O 0.00045 -0.01145 -0.01048 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197393 -0.002034 20.144212 ( 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 -0.000769 -0.005804 23.402179 ( 0.0000, 0.0000, 0.0000) 9 O 3.197787 -0.003762 22.808085 ( 0.0000, 0.0000, 0.0000) 10 O 1.242288 1.533224 21.422629 ( 0.0000, 0.0000, 0.0000) 11 O 5.152624 1.533173 21.422718 ( 0.0000, 0.0000, 0.0000) 12 O 4.457537 1.534988 24.815083 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197585 3.098232 20.174863 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001372 3.074982 23.358139 ( 0.0000, 0.0000, 0.0000) 22 O 3.197624 3.076783 22.599745 ( 0.0000, 0.0000, 0.0000) 23 O 1.244114 4.655963 21.421172 ( 0.0000, 0.0000, 0.0000) 24 O 5.150839 4.655856 21.420994 ( 0.0000, 0.0000, 0.0000) 25 O -0.003645 3.141571 25.916008 ( 0.0000, 0.0000, 0.0000) 26 O 4.463138 4.649500 24.700313 ( 0.0000, 0.0000, 0.0000) 27 O 1.928431 4.647500 24.699173 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197392 6.224469 20.173191 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.000479 6.230248 23.358954 ( 0.0000, 0.0000, 0.0000) 37 O 3.197712 6.242975 22.601326 ( 0.0000, 0.0000, 0.0000) 38 O 1.241055 7.787894 21.420791 ( 0.0000, 0.0000, 0.0000) 39 O 5.153693 7.788022 21.420694 ( 0.0000, 0.0000, 0.0000) 40 O -0.004759 6.152699 25.907781 ( 0.0000, 0.0000, 0.0000) 41 O 4.464144 7.780734 24.804119 ( 0.0000, 0.0000, 0.0000) 42 O 1.929825 7.764308 24.802681 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000364 -0.002471 21.420886 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197348 1.490259 21.472252 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194718 -0.011010 25.011758 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000559 1.612808 24.604165 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000176 3.083626 21.415391 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197625 4.659668 21.426076 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001508 4.649893 24.848332 ( 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 -0.000124 6.231041 21.411291 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197232 7.829692 21.473310 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001619 7.693486 24.596081 ( 0.0000, 0.0000, 0.0000) 68 O 3.174855 -0.021418 26.720403 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196583 6.187355 24.556256 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195391 3.119592 24.561811 ( 0.0000, 0.0000, 1.1000) 71 O 1.929370 1.539388 24.806372 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:04:53 -1.59 +inf -511.070901 4 1 +2.0597 iter: 2 12:05:52 -2.42 -2.28 -511.032083 4 1 +2.1208 iter: 3 12:06:50 -2.82 -2.35 -511.077789 3 1 +2.0943 iter: 4 12:07:49 -3.35 -2.32 -510.700436 3 1 +2.3602 iter: 5 12:08:48 -3.86 -2.91 -510.697010 2 1 +2.4118 iter: 6 12:09:46 -3.77 -2.97 -510.684483 3 1 +2.4575 iter: 7 12:10:45 -4.39 -3.13 -510.684471 3 1 +2.4751 iter: 8 12:11:44 -4.63 -3.20 -510.684614 3 1 +2.4502 iter: 9 12:12:41 -4.94 -3.15 -510.685127 2 1 +2.4972 iter: 10 12:13:40 -4.99 -3.17 -510.682032 2 1 +2.4703 iter: 11 12:14:40 -4.76 -3.32 -510.680693 2 1 +2.4657 iter: 12 12:15:39 -4.59 -3.43 -510.680027 2 1 +2.4402 iter: 13 12:16:38 -4.93 -3.49 -510.681269 2 1 +2.4659 iter: 14 12:17:36 -5.05 -3.39 -510.679345 2 1 +2.4265 iter: 15 12:18:34 -5.08 -3.63 -510.679208 2 1 +2.4239 iter: 16 12:19:33 -5.33 -3.70 -510.679298 2 1 +2.4015 iter: 17 12:20:31 -5.76 -3.68 -510.679531 2 1 +2.4267 iter: 18 12:21:30 -6.10 -3.65 -510.679297 2 1 +2.4071 iter: 19 12:22:28 -6.18 -3.75 -510.679334 2 1 +2.4087 iter: 20 12:23:27 -6.23 -3.78 -510.679383 2 1 +2.4000 iter: 21 12:24:25 -6.49 -3.80 -510.679469 2 1 +2.4061 iter: 22 12:25:24 -6.56 -3.78 -510.679395 2 1 +2.3947 iter: 23 12:26:22 -6.25 -3.84 -510.679399 2 1 +2.3986 iter: 24 12:27:21 -6.07 -3.92 -510.679405 2 1 +2.3952 iter: 25 12:28:19 -6.11 -3.97 -510.679515 2 1 +2.4032 iter: 26 12:29:18 -6.26 -3.91 -510.679386 2 1 +2.3941 iter: 27 12:30:16 -6.29 -4.06 -510.679389 2 1 +2.3974 Converged after 27 iterations. Dipole moment: (-56.470967, -40.845947, -0.157340) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.399927) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001463) 1 O ( 0.000000, 0.000000, 0.032153) 2 O ( 0.000000, 0.000000, -0.014776) 3 O ( 0.000000, 0.000000, -0.014789) 4 O ( 0.000000, 0.000000, -0.031922) 5 O ( 0.000000, 0.000000, 0.001237) 6 O ( 0.000000, 0.000000, 0.000543) 7 O ( 0.000000, 0.000000, 0.000522) 8 O ( 0.000000, 0.000000, -0.009606) 9 O ( 0.000000, 0.000000, -0.012682) 10 O ( 0.000000, 0.000000, 0.000602) 11 O ( 0.000000, 0.000000, 0.000707) 12 O ( 0.000000, 0.000000, 0.003814) 13 O ( 0.000000, 0.000000, -0.005224) 14 O ( 0.000000, 0.000000, 0.029662) 15 O ( 0.000000, 0.000000, -0.018500) 16 O ( 0.000000, 0.000000, -0.018481) 17 O ( 0.000000, 0.000000, -0.010402) 18 O ( 0.000000, 0.000000, 0.002296) 19 O ( 0.000000, 0.000000, -0.001741) 20 O ( 0.000000, 0.000000, -0.001803) 21 O ( 0.000000, 0.000000, -0.010340) 22 O ( 0.000000, 0.000000, 0.072546) 23 O ( 0.000000, 0.000000, 0.003547) 24 O ( 0.000000, 0.000000, 0.003454) 25 O ( 0.000000, 0.000000, -0.159611) 26 O ( 0.000000, 0.000000, 0.071905) 27 O ( 0.000000, 0.000000, 0.070316) 28 O ( 0.000000, 0.000000, -0.005250) 29 O ( 0.000000, 0.000000, 0.029656) 30 O ( 0.000000, 0.000000, -0.014804) 31 O ( 0.000000, 0.000000, -0.014804) 32 O ( 0.000000, 0.000000, -0.010129) 33 O ( 0.000000, 0.000000, 0.002167) 34 O ( 0.000000, 0.000000, 0.000537) 35 O ( 0.000000, 0.000000, 0.000536) 36 O ( 0.000000, 0.000000, -0.009449) 37 O ( 0.000000, 0.000000, 0.073132) 38 O ( 0.000000, 0.000000, 0.000488) 39 O ( 0.000000, 0.000000, 0.000619) 40 O ( 0.000000, 0.000000, -0.164612) 41 O ( 0.000000, 0.000000, 0.004136) 42 O ( 0.000000, 0.000000, 0.004611) 43 O ( 0.000000, 0.000000, 0.162231) 44 O ( 0.000000, 0.000000, 0.159604) 45 O ( 0.000000, 0.000000, 0.159836) 46 Ru ( 0.000000, 0.000000, -0.158278) 47 Ru ( 0.000000, 0.000000, 0.642168) 48 Ru ( 0.000000, 0.000000, -0.081523) 49 Ru ( 0.000000, 0.000000, 0.028129) 50 Ru ( 0.000000, 0.000000, -0.084169) 51 Ru ( 0.000000, 0.000000, -0.105527) 52 Ru ( 0.000000, 0.000000, -0.028954) 53 Ru ( 0.000000, 0.000000, -0.197474) 54 Ru ( 0.000000, 0.000000, -0.249159) 55 Ru ( 0.000000, 0.000000, 0.634752) 56 Ru ( 0.000000, 0.000000, -0.080925) 57 Ru ( 0.000000, 0.000000, -0.033599) 58 Ru ( 0.000000, 0.000000, 0.176288) 59 Ru ( 0.000000, 0.000000, -0.043704) 60 Ru ( 0.000000, 0.000000, -1.087468) 61 Ru ( 0.000000, 0.000000, -0.249359) 62 Ru ( 0.000000, 0.000000, 0.643641) 63 Ru ( 0.000000, 0.000000, -0.081948) 64 Ru ( 0.000000, 0.000000, 0.028103) 65 Ru ( 0.000000, 0.000000, 0.172908) 66 Ru ( 0.000000, 0.000000, -0.100682) 67 Ru ( 0.000000, 0.000000, -0.191419) 68 O ( 0.000000, 0.000000, -0.033924) 69 Ni ( 0.000000, 0.000000, 1.201216) 70 Ni ( 0.000000, 0.000000, 1.191853) 71 O ( 0.000000, 0.000000, 0.003387) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.962216 Potential: -538.113382 External: +0.000000 XC: -380.163450 Entropy (-ST): -0.333808 Local: +22.802130 -------------------------- Free energy: -510.846293 Extrapolated: -510.679389 Dipole-layer corrected work functions: 5.628056, 6.105410 eV Spin contamination: 3.840026 electrons Fermi level: -5.86673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05021 0.32505 -5.83568 0.11651 0 335 -5.94720 0.27778 -5.82096 0.09530 0 336 -5.92095 0.24910 -5.80919 0.08011 0 337 -5.86967 0.17155 -5.74904 0.02892 1 334 -5.99515 0.30960 -5.87944 0.18774 1 335 -5.97093 0.29645 -5.82503 0.10093 1 336 -5.92499 0.25409 -5.77367 0.04485 1 337 -5.84495 0.13092 -5.75841 0.03427 No gap Forces in eV/Ang: 0 O 0.00009 -0.00145 -0.32928 1 O 0.00016 0.00199 0.39530 2 O -0.48578 0.00158 -0.68207 3 O 0.48581 0.00144 -0.68210 4 O 0.00028 -0.00734 -0.04984 5 O 0.00024 -0.00284 0.28924 6 O 0.03046 0.02577 -0.09144 7 O -0.03021 0.02596 -0.09207 8 O 0.00791 -0.01202 0.28200 9 O -0.00118 0.00530 0.16744 10 O 0.05247 -0.03384 -0.00196 11 O -0.05138 -0.03634 -0.00362 12 O 0.00630 -0.01615 -0.03023 13 O -0.00008 -0.00962 -0.31227 14 O -0.00013 0.03059 0.36649 15 O -0.47051 0.00002 -0.68497 16 O 0.47065 -0.00013 -0.68492 17 O 0.00012 -0.08199 0.04693 18 O 0.00047 0.04187 0.27223 19 O -0.05504 -0.00182 -0.04209 20 O 0.05464 -0.00202 -0.04265 21 O -0.00224 0.19099 -0.01694 22 O -0.00091 -0.03110 -0.03368 23 O -0.09919 0.00442 0.00078 24 O 0.10565 0.00705 -0.00202 25 O -0.00872 0.10767 -0.15583 26 O -0.11584 0.06090 0.02958 27 O 0.12776 0.09466 0.04506 28 O -0.00011 0.00490 -0.31288 29 O 0.00007 -0.02955 0.36534 30 O -0.48585 -0.00150 -0.68256 31 O 0.48586 -0.00149 -0.68253 32 O 0.00018 0.04318 0.09001 33 O -0.00036 -0.07197 0.24920 34 O 0.03061 -0.02832 -0.09250 35 O -0.03064 -0.02850 -0.09312 36 O -0.00705 -0.23174 -0.09328 37 O -0.00118 0.03112 -0.08415 38 O 0.04282 -0.00249 0.01420 39 O -0.04069 -0.00309 0.01450 40 O -0.00188 0.06350 -0.09426 41 O -0.01616 -0.08329 -0.02274 42 O 0.04832 -0.02721 -0.02866 43 O 0.00005 0.00025 1.63632 44 O -0.00008 -0.00221 1.64252 45 O -0.00009 0.00328 1.64174 46 Ru -0.00001 -0.00043 1.67815 47 Ru 0.00006 0.01245 -2.52816 48 Ru -0.00101 -0.00701 0.18727 49 Ru -0.00027 -0.00946 -0.35039 50 Ru -0.00208 -0.01678 -0.09498 51 Ru -0.00388 0.22103 0.04113 52 Ru -0.01428 0.06308 0.13276 53 Ru -0.04279 -0.15077 0.15775 54 Ru 0.00006 -0.01020 1.66090 55 Ru -0.00016 0.00007 -2.48299 56 Ru 0.00008 -0.07678 0.42833 57 Ru 0.00067 -0.00105 -0.36475 58 Ru -0.00035 0.19109 0.00116 59 Ru -0.00417 0.01535 -0.01095 60 Ru -0.00756 -0.09480 0.08241 61 Ru 0.00014 0.01045 1.66104 62 Ru -0.00006 -0.01360 -2.53010 63 Ru -0.00044 0.07127 0.42434 64 Ru 0.00027 0.02220 -0.35046 65 Ru -0.00190 -0.13843 0.05336 66 Ru 0.00117 -0.20369 0.00731 67 Ru -0.02651 0.18594 0.19558 68 O 0.03720 0.02401 -0.23569 69 Ni 0.01230 0.01363 0.05334 70 Ni 0.00759 -0.05538 0.01899 71 O 0.04826 -0.03194 -0.02340 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197450 -0.001860 20.148048 ( 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 -0.001221 -0.004100 23.415865 ( 0.0000, 0.0000, 0.0000) 9 O 3.197499 -0.003236 22.813212 ( 0.0000, 0.0000, 0.0000) 10 O 1.243171 1.533200 21.423685 ( 0.0000, 0.0000, 0.0000) 11 O 5.151491 1.533122 21.423582 ( 0.0000, 0.0000, 0.0000) 12 O 4.456114 1.537539 24.811453 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197435 3.096861 20.177140 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001340 3.080581 23.363359 ( 0.0000, 0.0000, 0.0000) 22 O 3.197470 3.079289 22.603986 ( 0.0000, 0.0000, 0.0000) 23 O 1.240733 4.657699 21.423123 ( 0.0000, 0.0000, 0.0000) 24 O 5.154017 4.657724 21.422466 ( 0.0000, 0.0000, 0.0000) 25 O -0.003120 3.148842 25.883830 ( 0.0000, 0.0000, 0.0000) 26 O 4.450545 4.655359 24.716132 ( 0.0000, 0.0000, 0.0000) 27 O 1.941757 4.654713 24.716378 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197329 6.224996 20.177116 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001198 6.230445 23.360372 ( 0.0000, 0.0000, 0.0000) 37 O 3.197549 6.241712 22.603787 ( 0.0000, 0.0000, 0.0000) 38 O 1.242682 7.788584 21.423032 ( 0.0000, 0.0000, 0.0000) 39 O 5.151973 7.788656 21.422786 ( 0.0000, 0.0000, 0.0000) 40 O -0.003958 6.160644 25.888955 ( 0.0000, 0.0000, 0.0000) 41 O 4.460363 7.775300 24.804300 ( 0.0000, 0.0000, 0.0000) 42 O 1.932645 7.765917 24.801778 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000440 -0.002484 21.420909 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197156 1.497661 21.476193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194553 -0.007861 25.004206 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001752 1.605307 24.619836 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000392 3.087963 21.416569 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197359 4.660133 21.428794 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001454 4.658243 24.819954 ( 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 -0.000357 6.230581 21.413491 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197206 7.823569 21.476223 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000310 7.705208 24.615245 ( 0.0000, 0.0000, 0.0000) 68 O 3.179805 -0.018222 26.707512 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196810 6.192372 24.566083 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195964 3.120201 24.568224 ( 0.0000, 0.0000, 1.1000) 71 O 1.932914 1.540273 24.805118 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:32:28 -1.74 +inf -511.789978 4 1 +2.1882 iter: 2 12:33:26 -2.13 -2.13 -519.955844 4 1 +3.0181 iter: 3 12:34:24 -2.48 -1.59 -510.957183 4 1 +2.0507 iter: 4 12:35:23 -3.40 -2.41 -510.743395 3 1 +2.2985 iter: 5 12:36:22 -3.80 -2.69 -510.691391 3 1 +2.3802 iter: 6 12:37:20 -3.88 -2.93 -510.667423 3 1 +2.3473 iter: 7 12:38:19 -4.14 -3.12 -510.677187 3 1 +2.4191 iter: 8 12:39:17 -3.98 -3.17 -510.695349 2 1 +2.5345 iter: 9 12:40:16 -4.63 -3.12 -510.690754 2 1 +2.4660 iter: 10 12:41:14 -4.92 -3.25 -510.690942 2 1 +2.4707 iter: 11 12:42:13 -4.98 -3.28 -510.690617 2 1 +2.4331 iter: 12 12:43:11 -4.88 -3.32 -510.690583 2 1 +2.3890 iter: 13 12:44:10 -5.11 -3.38 -510.690369 2 1 +2.3673 iter: 14 12:45:08 -4.92 -3.41 -510.690794 2 1 +2.3931 iter: 15 12:46:07 -5.17 -3.46 -510.689992 2 1 +2.3769 iter: 16 12:47:05 -5.22 -3.58 -510.690342 2 1 +2.3670 iter: 17 12:48:03 -5.25 -3.54 -510.689650 2 1 +2.3545 iter: 18 12:49:02 -5.70 -3.71 -510.689821 2 1 +2.3498 iter: 19 12:50:01 -5.79 -3.70 -510.689648 2 1 +2.3289 iter: 20 12:50:59 -6.24 -3.78 -510.689684 2 1 +2.3365 iter: 21 12:51:57 -6.13 -3.79 -510.689677 2 1 +2.3254 iter: 22 12:52:56 -6.25 -3.82 -510.689652 2 1 +2.3313 iter: 23 12:53:54 -6.37 -3.86 -510.689663 2 1 +2.3258 iter: 24 12:54:52 -6.59 -3.86 -510.689686 2 1 +2.3314 iter: 25 12:55:50 -6.64 -3.89 -510.689665 2 1 +2.3203 iter: 26 12:56:49 -6.62 -3.92 -510.689568 2 1 +2.3257 iter: 27 12:57:47 -6.35 -3.96 -510.689516 2 1 +2.3267 iter: 28 12:58:46 -6.24 -4.01 -510.689802 2 1 +2.3273 Converged after 28 iterations. Dipole moment: (-56.337011, -41.505946, -0.154149) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.332192) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002000) 1 O ( 0.000000, 0.000000, 0.031962) 2 O ( 0.000000, 0.000000, -0.013559) 3 O ( 0.000000, 0.000000, -0.013561) 4 O ( 0.000000, 0.000000, -0.029525) 5 O ( 0.000000, 0.000000, 0.001256) 6 O ( 0.000000, 0.000000, 0.000573) 7 O ( 0.000000, 0.000000, 0.000554) 8 O ( 0.000000, 0.000000, -0.007687) 9 O ( 0.000000, 0.000000, -0.011561) 10 O ( 0.000000, 0.000000, 0.000891) 11 O ( 0.000000, 0.000000, 0.000976) 12 O ( 0.000000, 0.000000, -0.002940) 13 O ( 0.000000, 0.000000, -0.003949) 14 O ( 0.000000, 0.000000, 0.029359) 15 O ( 0.000000, 0.000000, -0.016563) 16 O ( 0.000000, 0.000000, -0.016552) 17 O ( 0.000000, 0.000000, -0.009271) 18 O ( 0.000000, 0.000000, 0.002082) 19 O ( 0.000000, 0.000000, -0.001740) 20 O ( 0.000000, 0.000000, -0.001776) 21 O ( 0.000000, 0.000000, -0.006294) 22 O ( 0.000000, 0.000000, 0.072536) 23 O ( 0.000000, 0.000000, 0.003566) 24 O ( 0.000000, 0.000000, 0.003503) 25 O ( 0.000000, 0.000000, -0.156950) 26 O ( 0.000000, 0.000000, 0.058191) 27 O ( 0.000000, 0.000000, 0.057082) 28 O ( 0.000000, 0.000000, -0.004200) 29 O ( 0.000000, 0.000000, 0.029405) 30 O ( 0.000000, 0.000000, -0.013621) 31 O ( 0.000000, 0.000000, -0.013617) 32 O ( 0.000000, 0.000000, -0.009234) 33 O ( 0.000000, 0.000000, 0.002182) 34 O ( 0.000000, 0.000000, 0.000547) 35 O ( 0.000000, 0.000000, 0.000542) 36 O ( 0.000000, 0.000000, -0.008211) 37 O ( 0.000000, 0.000000, 0.072639) 38 O ( 0.000000, 0.000000, 0.000848) 39 O ( 0.000000, 0.000000, 0.000932) 40 O ( 0.000000, 0.000000, -0.157126) 41 O ( 0.000000, 0.000000, -0.003501) 42 O ( 0.000000, 0.000000, -0.003293) 43 O ( 0.000000, 0.000000, 0.162192) 44 O ( 0.000000, 0.000000, 0.159398) 45 O ( 0.000000, 0.000000, 0.159612) 46 Ru ( 0.000000, 0.000000, -0.150456) 47 Ru ( 0.000000, 0.000000, 0.640411) 48 Ru ( 0.000000, 0.000000, -0.086059) 49 Ru ( 0.000000, 0.000000, 0.026990) 50 Ru ( 0.000000, 0.000000, -0.074207) 51 Ru ( 0.000000, 0.000000, -0.081443) 52 Ru ( 0.000000, 0.000000, -0.010921) 53 Ru ( 0.000000, 0.000000, -0.233742) 54 Ru ( 0.000000, 0.000000, -0.224418) 55 Ru ( 0.000000, 0.000000, 0.630112) 56 Ru ( 0.000000, 0.000000, -0.079075) 57 Ru ( 0.000000, 0.000000, -0.036282) 58 Ru ( 0.000000, 0.000000, 0.174075) 59 Ru ( 0.000000, 0.000000, -0.043141) 60 Ru ( 0.000000, 0.000000, -1.078652) 61 Ru ( 0.000000, 0.000000, -0.225342) 62 Ru ( 0.000000, 0.000000, 0.641638) 63 Ru ( 0.000000, 0.000000, -0.079525) 64 Ru ( 0.000000, 0.000000, 0.025281) 65 Ru ( 0.000000, 0.000000, 0.175206) 66 Ru ( 0.000000, 0.000000, -0.080068) 67 Ru ( 0.000000, 0.000000, -0.244736) 68 O ( 0.000000, 0.000000, -0.022686) 69 Ni ( 0.000000, 0.000000, 1.152248) 70 Ni ( 0.000000, 0.000000, 1.156610) 71 O ( 0.000000, 0.000000, -0.003179) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.099417 Potential: -537.434222 External: +0.000000 XC: -380.004269 Entropy (-ST): -0.338579 Local: +22.818561 -------------------------- Free energy: -510.859092 Extrapolated: -510.689802 Dipole-layer corrected work functions: 5.624110, 6.091786 eV Spin contamination: 3.756066 electrons Fermi level: -5.85795 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04383 0.32543 -5.84482 0.14492 0 335 -5.94258 0.28152 -5.81019 0.09261 0 336 -5.89814 0.23027 -5.80170 0.08170 0 337 -5.85326 0.15885 -5.72803 0.02308 1 334 -5.98224 0.30772 -5.87125 0.18871 1 335 -5.96112 0.29576 -5.80989 0.09221 1 336 -5.91445 0.25195 -5.78048 0.05840 1 337 -5.84224 0.14070 -5.75644 0.03869 No gap Forces in eV/Ang: 0 O 0.00003 -0.00073 -0.32489 1 O 0.00011 0.00126 0.39168 2 O -0.48388 0.00066 -0.68160 3 O 0.48393 0.00061 -0.68161 4 O -0.00050 0.00189 -0.00778 5 O 0.00015 -0.00317 0.29477 6 O 0.02571 0.02147 -0.09264 7 O -0.02566 0.02140 -0.09318 8 O 0.00318 -0.01296 -0.04009 9 O -0.00113 0.00117 -0.04482 10 O -0.01092 0.00661 -0.00999 11 O 0.01174 0.00597 -0.00876 12 O 0.00471 -0.01869 0.04304 13 O -0.00001 -0.00893 -0.30596 14 O 0.00004 0.03313 0.36503 15 O -0.47094 0.00004 -0.68400 16 O 0.47099 -0.00002 -0.68395 17 O 0.00091 0.01574 -0.00876 18 O 0.00026 0.05473 0.31130 19 O -0.05764 -0.00130 -0.03665 20 O 0.05727 -0.00140 -0.03722 21 O -0.00059 -0.11264 -0.00805 22 O 0.00092 -0.01211 -0.00697 23 O 0.01526 -0.00184 -0.01826 24 O -0.01574 -0.00240 -0.01583 25 O -0.00638 0.03135 0.11982 26 O 0.07294 -0.04838 -0.05162 27 O -0.07530 -0.05575 -0.06090 28 O 0.00000 0.00564 -0.30808 29 O 0.00010 -0.03186 0.36363 30 O -0.48394 -0.00064 -0.68178 31 O 0.48399 -0.00065 -0.68175 32 O 0.00043 -0.01293 -0.01525 33 O 0.00006 -0.07583 0.30342 34 O 0.02501 -0.02499 -0.09238 35 O -0.02511 -0.02494 -0.09303 36 O 0.00129 0.11573 -0.00342 37 O 0.00125 0.00313 0.01161 38 O -0.01127 -0.00735 -0.01192 39 O 0.01192 -0.00659 -0.01052 40 O -0.00320 -0.09750 0.09707 41 O 0.02195 0.06077 0.03357 42 O -0.02502 0.00373 0.03060 43 O 0.00004 0.00050 1.64006 44 O -0.00002 -0.00361 1.65360 45 O -0.00005 0.00468 1.65316 46 Ru 0.00001 -0.00024 1.67649 47 Ru -0.00007 0.01056 -2.52407 48 Ru -0.00063 -0.00505 0.25213 49 Ru -0.00003 -0.01396 -0.34046 50 Ru -0.00043 -0.00273 0.01210 51 Ru -0.00093 0.03694 0.03413 52 Ru 0.00919 -0.00024 -0.07076 53 Ru -0.00057 -0.04097 0.02105 54 Ru 0.00006 -0.00836 1.66443 55 Ru -0.00012 0.00025 -2.47862 56 Ru -0.00010 -0.07984 0.45174 57 Ru 0.00026 -0.00346 -0.35389 58 Ru -0.00095 0.01417 0.00671 59 Ru 0.00027 0.00569 0.01465 60 Ru -0.00177 0.02739 -0.03299 61 Ru 0.00008 0.00845 1.66509 62 Ru -0.00014 -0.01168 -2.52447 63 Ru -0.00041 0.07199 0.45888 64 Ru 0.00023 0.02207 -0.34251 65 Ru -0.00016 -0.00543 0.01070 66 Ru 0.00052 -0.03471 0.02493 67 Ru -0.00373 0.04171 0.02266 68 O -0.01686 -0.01001 0.08822 69 Ni -0.00181 0.00333 -0.01025 70 Ni -0.00197 -0.01806 -0.00647 71 O -0.02569 -0.00027 0.02566 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197431 -0.001832 20.146906 ( 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 -0.001027 -0.004672 23.413911 ( 0.0000, 0.0000, 0.0000) 9 O 3.197546 -0.003481 22.811350 ( 0.0000, 0.0000, 0.0000) 10 O 1.243338 1.532886 21.423112 ( 0.0000, 0.0000, 0.0000) 11 O 5.151408 1.532801 21.423072 ( 0.0000, 0.0000, 0.0000) 12 O 4.456729 1.536752 24.813197 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197486 3.097230 20.176456 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001383 3.078292 23.361176 ( 0.0000, 0.0000, 0.0000) 22 O 3.197530 3.078975 22.603672 ( 0.0000, 0.0000, 0.0000) 23 O 1.241123 4.657157 21.422494 ( 0.0000, 0.0000, 0.0000) 24 O 5.153725 4.657138 21.421997 ( 0.0000, 0.0000, 0.0000) 25 O -0.003379 3.149580 25.892712 ( 0.0000, 0.0000, 0.0000) 26 O 4.453604 4.653333 24.710943 ( 0.0000, 0.0000, 0.0000) 27 O 1.938411 4.652330 24.710802 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197354 6.224732 20.176186 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001034 6.231201 23.358781 ( 0.0000, 0.0000, 0.0000) 37 O 3.197615 6.241961 22.603823 ( 0.0000, 0.0000, 0.0000) 38 O 1.242703 7.788386 21.422213 ( 0.0000, 0.0000, 0.0000) 39 O 5.151972 7.788487 21.422007 ( 0.0000, 0.0000, 0.0000) 40 O -0.004252 6.155849 25.894377 ( 0.0000, 0.0000, 0.0000) 41 O 4.461676 7.776959 24.804871 ( 0.0000, 0.0000, 0.0000) 42 O 1.931678 7.765171 24.802559 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000432 -0.002749 21.420587 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197182 1.497116 21.475654 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194623 -0.008306 25.006505 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001639 1.605936 24.617047 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000337 3.087213 21.416334 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197420 4.659962 21.428140 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001547 4.655844 24.827930 ( 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 -0.000310 6.230556 21.413068 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197215 7.824089 21.475568 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000089 7.703573 24.611476 ( 0.0000, 0.0000, 0.0000) 68 O 3.178250 -0.019071 26.709857 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196802 6.191186 24.563543 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195805 3.119424 24.566486 ( 0.0000, 0.0000, 1.1000) 71 O 1.931718 1.540048 24.806074 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:00:57 -2.43 +inf -520.442000 3 1 +2.9419 iter: 2 13:01:55 -1.26 -1.59 -630.652730 35 1 +0.9230 iter: 3 13:02:53 -1.62 -1.17 -512.135543 37 1 +1.4175 iter: 4 13:03:52 -2.30 -2.03 -510.987742 4 1 +1.4649 iter: 5 13:04:50 -2.38 -2.28 -510.578025 3 1 +2.0917 iter: 6 13:05:48 -3.39 -2.60 -510.575430 3 1 +1.8787 iter: 7 13:06:47 -3.54 -2.77 -510.586298 3 1 +2.2092 iter: 8 13:07:45 -3.66 -3.05 -510.607199 3 1 +2.3593 iter: 9 13:08:43 -3.93 -3.08 -510.651352 3 1 +2.5408 iter: 10 13:09:41 -3.62 -3.22 -510.690020 3 1 +2.7501 iter: 11 13:10:40 -3.78 -3.14 -510.697845 2 1 +2.7775 iter: 12 13:11:38 -4.08 -3.15 -510.701988 2 1 +2.7688 iter: 13 13:12:36 -4.20 -3.13 -510.723068 2 1 +2.8031 iter: 14 13:13:34 -4.53 -2.95 -510.695253 2 1 +2.7276 iter: 15 13:14:32 -4.55 -3.23 -510.692145 2 1 +2.6963 iter: 16 13:15:31 -4.82 -3.35 -510.691282 2 1 +2.6900 iter: 17 13:16:29 -5.23 -3.42 -510.690358 2 1 +2.6657 iter: 18 13:17:28 -5.13 -3.43 -510.690700 2 1 +2.6718 iter: 19 13:18:26 -5.64 -3.50 -510.689268 2 1 +2.6595 iter: 20 13:19:25 -5.56 -3.61 -510.689005 2 1 +2.6396 iter: 21 13:20:23 -5.37 -3.68 -510.688854 2 1 +2.5712 iter: 22 13:21:22 -5.85 -3.76 -510.689212 2 1 +2.5715 iter: 23 13:22:20 -5.91 -3.72 -510.688720 2 1 +2.5473 iter: 24 13:23:19 -6.17 -3.83 -510.688891 2 1 +2.5421 iter: 25 13:24:17 -6.17 -3.87 -510.688837 2 1 +2.5201 iter: 26 13:25:16 -6.24 -3.96 -510.688792 2 1 +2.5296 iter: 27 13:26:15 -6.23 -3.99 -510.688789 2 1 +2.4936 iter: 28 13:27:13 -6.53 -4.02 -510.688671 2 1 +2.5123 Converged after 28 iterations. Dipole moment: (-56.343760, -41.325133, -0.151670) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.545128) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000967) 1 O ( 0.000000, 0.000000, 0.032618) 2 O ( 0.000000, 0.000000, -0.009380) 3 O ( 0.000000, 0.000000, -0.009384) 4 O ( 0.000000, 0.000000, -0.030579) 5 O ( 0.000000, 0.000000, -0.000134) 6 O ( 0.000000, 0.000000, 0.000764) 7 O ( 0.000000, 0.000000, 0.000743) 8 O ( 0.000000, 0.000000, -0.007756) 9 O ( 0.000000, 0.000000, -0.011413) 10 O ( 0.000000, 0.000000, 0.000811) 11 O ( 0.000000, 0.000000, 0.000902) 12 O ( 0.000000, 0.000000, -0.000647) 13 O ( 0.000000, 0.000000, -0.001781) 14 O ( 0.000000, 0.000000, 0.029993) 15 O ( 0.000000, 0.000000, -0.012841) 16 O ( 0.000000, 0.000000, -0.012827) 17 O ( 0.000000, 0.000000, -0.009836) 18 O ( 0.000000, 0.000000, 0.000737) 19 O ( 0.000000, 0.000000, -0.001637) 20 O ( 0.000000, 0.000000, -0.001679) 21 O ( 0.000000, 0.000000, -0.006491) 22 O ( 0.000000, 0.000000, 0.072710) 23 O ( 0.000000, 0.000000, 0.003637) 24 O ( 0.000000, 0.000000, 0.003565) 25 O ( 0.000000, 0.000000, -0.159687) 26 O ( 0.000000, 0.000000, 0.063909) 27 O ( 0.000000, 0.000000, 0.062600) 28 O ( 0.000000, 0.000000, -0.002031) 29 O ( 0.000000, 0.000000, 0.030013) 30 O ( 0.000000, 0.000000, -0.009464) 31 O ( 0.000000, 0.000000, -0.009460) 32 O ( 0.000000, 0.000000, -0.009745) 33 O ( 0.000000, 0.000000, 0.000762) 34 O ( 0.000000, 0.000000, 0.000744) 35 O ( 0.000000, 0.000000, 0.000740) 36 O ( 0.000000, 0.000000, -0.007711) 37 O ( 0.000000, 0.000000, 0.072860) 38 O ( 0.000000, 0.000000, 0.000757) 39 O ( 0.000000, 0.000000, 0.000852) 40 O ( 0.000000, 0.000000, -0.161389) 41 O ( 0.000000, 0.000000, -0.001030) 42 O ( 0.000000, 0.000000, -0.000723) 43 O ( 0.000000, 0.000000, 0.160848) 44 O ( 0.000000, 0.000000, 0.157713) 45 O ( 0.000000, 0.000000, 0.157908) 46 Ru ( 0.000000, 0.000000, -0.092521) 47 Ru ( 0.000000, 0.000000, 0.632143) 48 Ru ( 0.000000, 0.000000, -0.081624) 49 Ru ( 0.000000, 0.000000, 0.021074) 50 Ru ( 0.000000, 0.000000, -0.074794) 51 Ru ( 0.000000, 0.000000, -0.088479) 52 Ru ( 0.000000, 0.000000, -0.020443) 53 Ru ( 0.000000, 0.000000, -0.220674) 54 Ru ( 0.000000, 0.000000, -0.175353) 55 Ru ( 0.000000, 0.000000, 0.618261) 56 Ru ( 0.000000, 0.000000, -0.075250) 57 Ru ( 0.000000, 0.000000, -0.039978) 58 Ru ( 0.000000, 0.000000, 0.177279) 59 Ru ( 0.000000, 0.000000, -0.045641) 60 Ru ( 0.000000, 0.000000, -1.082857) 61 Ru ( 0.000000, 0.000000, -0.176924) 62 Ru ( 0.000000, 0.000000, 0.633095) 63 Ru ( 0.000000, 0.000000, -0.075785) 64 Ru ( 0.000000, 0.000000, 0.019901) 65 Ru ( 0.000000, 0.000000, 0.177656) 66 Ru ( 0.000000, 0.000000, -0.087690) 67 Ru ( 0.000000, 0.000000, -0.230092) 68 O ( 0.000000, 0.000000, -0.028809) 69 Ni ( 0.000000, 0.000000, 1.175561) 70 Ni ( 0.000000, 0.000000, 1.173969) 71 O ( 0.000000, 0.000000, -0.000927) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.128537 Potential: -538.405836 External: +0.000000 XC: -380.059467 Entropy (-ST): -0.338167 Local: +22.817178 -------------------------- Free energy: -510.857755 Extrapolated: -510.688671 Dipole-layer corrected work functions: 5.626425, 6.086578 eV Spin contamination: 3.563740 electrons Fermi level: -5.85650 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04666 0.32606 -5.83522 0.13172 0 335 -5.94483 0.28468 -5.80161 0.08339 0 336 -5.90146 0.23692 -5.79864 0.07973 0 337 -5.85435 0.16309 -5.73170 0.02538 1 334 -5.98435 0.30935 -5.85995 0.17241 1 335 -5.96463 0.29895 -5.80943 0.09354 1 336 -5.91687 0.25661 -5.77446 0.05412 1 337 -5.85137 0.15812 -5.74978 0.03526 No gap Forces in eV/Ang: 0 O 0.00007 -0.00075 -0.33263 1 O 0.00012 0.00118 0.39326 2 O -0.49517 0.00040 -0.67764 3 O 0.49521 0.00033 -0.67766 4 O -0.00031 -0.00256 -0.01633 5 O 0.00003 -0.00384 0.29682 6 O 0.02458 0.02286 -0.09491 7 O -0.02450 0.02291 -0.09549 8 O 0.00370 -0.00799 0.07588 9 O -0.00213 0.00475 0.04026 10 O 0.00326 -0.00433 -0.00778 11 O -0.00257 -0.00530 -0.00733 12 O -0.01323 -0.01696 0.00368 13 O -0.00001 -0.00986 -0.31399 14 O -0.00003 0.03228 0.36290 15 O -0.48177 0.00006 -0.67899 16 O 0.48187 -0.00002 -0.67894 17 O 0.00047 -0.01778 0.02028 18 O 0.00036 0.05439 0.29775 19 O -0.05867 -0.00126 -0.04181 20 O 0.05827 -0.00140 -0.04239 21 O -0.00238 -0.00076 0.01545 22 O 0.00092 -0.02806 -0.03585 23 O -0.01786 0.00162 -0.01173 24 O 0.01930 0.00248 -0.01120 25 O -0.00937 -0.00241 0.02439 26 O 0.01315 -0.02185 -0.02411 27 O -0.02118 -0.01417 -0.03998 28 O -0.00003 0.00593 -0.31550 29 O 0.00008 -0.03093 0.36163 30 O -0.49516 -0.00037 -0.67784 31 O 0.49521 -0.00037 -0.67781 32 O 0.00032 0.00699 0.02826 33 O -0.00012 -0.07808 0.28244 34 O 0.02411 -0.02605 -0.09521 35 O -0.02423 -0.02609 -0.09591 36 O -0.00317 -0.01468 -0.00057 37 O 0.00111 0.01750 -0.04823 38 O 0.00092 -0.00374 -0.00530 39 O 0.00034 -0.00408 -0.00430 40 O 0.00222 -0.00840 0.04343 41 O -0.00753 0.00577 -0.00388 42 O 0.01718 -0.00733 -0.00580 43 O 0.00005 0.00041 1.62953 44 O -0.00004 -0.00387 1.64124 45 O -0.00007 0.00492 1.64075 46 Ru 0.00001 -0.00029 1.70109 47 Ru -0.00002 0.01133 -2.52497 48 Ru -0.00070 -0.00477 0.23029 49 Ru -0.00009 -0.01143 -0.35015 50 Ru 0.00037 0.00188 -0.02347 51 Ru -0.00142 0.06055 0.01069 52 Ru -0.00719 0.00860 -0.07369 53 Ru -0.01283 -0.01653 0.03893 54 Ru 0.00006 -0.00785 1.69015 55 Ru -0.00013 0.00017 -2.48052 56 Ru -0.00004 -0.08274 0.43629 57 Ru 0.00034 -0.00227 -0.36525 58 Ru -0.00050 0.05917 -0.00647 59 Ru -0.00059 0.01875 0.00299 60 Ru -0.00367 -0.01552 -0.05481 61 Ru 0.00010 0.00796 1.69069 62 Ru -0.00012 -0.01237 -2.52532 63 Ru -0.00038 0.07433 0.43847 64 Ru 0.00026 0.02041 -0.35348 65 Ru -0.00079 -0.05442 0.01584 66 Ru 0.00019 -0.07012 0.00541 67 Ru -0.00818 0.01601 0.05620 68 O 0.00000 -0.00317 0.02395 69 Ni 0.00432 0.00374 0.02473 70 Ni 0.00196 -0.02379 0.01527 71 O 0.01735 -0.01351 -0.00900 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197428 -0.001852 20.146974 ( 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 -0.000980 -0.004706 23.415135 ( 0.0000, 0.0000, 0.0000) 9 O 3.197516 -0.003485 22.811489 ( 0.0000, 0.0000, 0.0000) 10 O 1.243471 1.532763 21.422990 ( 0.0000, 0.0000, 0.0000) 11 O 5.151274 1.532668 21.422952 ( 0.0000, 0.0000, 0.0000) 12 O 4.456636 1.536670 24.813433 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197491 3.097102 20.176547 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001407 3.078307 23.361256 ( 0.0000, 0.0000, 0.0000) 22 O 3.197546 3.079005 22.603976 ( 0.0000, 0.0000, 0.0000) 23 O 1.240842 4.657173 21.422513 ( 0.0000, 0.0000, 0.0000) 24 O 5.154022 4.657163 21.422023 ( 0.0000, 0.0000, 0.0000) 25 O -0.003485 3.150317 25.892291 ( 0.0000, 0.0000, 0.0000) 26 O 4.453485 4.653036 24.710540 ( 0.0000, 0.0000, 0.0000) 27 O 1.938388 4.652147 24.710231 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197358 6.224739 20.176416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001073 6.231073 23.358658 ( 0.0000, 0.0000, 0.0000) 37 O 3.197632 6.241994 22.603975 ( 0.0000, 0.0000, 0.0000) 38 O 1.242872 7.788360 21.422162 ( 0.0000, 0.0000, 0.0000) 39 O 5.151811 7.788458 21.421962 ( 0.0000, 0.0000, 0.0000) 40 O -0.004209 6.155135 25.894338 ( 0.0000, 0.0000, 0.0000) 41 O 4.461581 7.776921 24.804994 ( 0.0000, 0.0000, 0.0000) 42 O 1.931845 7.764979 24.802642 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000427 -0.002787 21.420388 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197165 1.497676 21.475803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194534 -0.008139 25.006356 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001792 1.605486 24.617953 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000344 3.087707 21.416368 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197412 4.660056 21.428317 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001579 4.655678 24.827374 ( 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 -0.000321 6.230138 21.413310 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197217 7.823507 21.475633 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000012 7.704045 24.612479 ( 0.0000, 0.0000, 0.0000) 68 O 3.178256 -0.019052 26.708986 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196854 6.191342 24.563878 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195829 3.119062 24.566702 ( 0.0000, 0.0000, 1.1000) 71 O 1.931841 1.539989 24.806167 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:29:24 -4.07 +inf -510.773433 3 1 +2.5349 iter: 2 13:30:23 -3.50 -2.68 -511.262425 3 1 +2.4768 iter: 3 13:31:22 -3.64 -2.22 -510.690308 3 1 +2.5363 iter: 4 13:32:20 -4.55 -3.52 -510.689740 2 1 +2.5279 iter: 5 13:33:19 -4.87 -3.65 -510.689346 2 1 +2.5040 iter: 6 13:34:17 -5.19 -3.84 -510.689024 2 1 +2.4782 iter: 7 13:35:16 -5.84 -4.06 -510.689151 2 1 +2.4935 iter: 8 13:36:14 -6.01 -4.05 -510.688967 2 1 +2.4837 Converged after 8 iterations. Dipole moment: (-56.328147, -41.329106, -0.148535) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.515846) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000329) 1 O ( 0.000000, 0.000000, 0.032721) 2 O ( 0.000000, 0.000000, -0.010135) 3 O ( 0.000000, 0.000000, -0.010138) 4 O ( 0.000000, 0.000000, -0.030320) 5 O ( 0.000000, 0.000000, 0.000364) 6 O ( 0.000000, 0.000000, 0.000751) 7 O ( 0.000000, 0.000000, 0.000731) 8 O ( 0.000000, 0.000000, -0.007982) 9 O ( 0.000000, 0.000000, -0.010705) 10 O ( 0.000000, 0.000000, 0.000816) 11 O ( 0.000000, 0.000000, 0.000904) 12 O ( 0.000000, 0.000000, -0.001490) 13 O ( 0.000000, 0.000000, -0.002629) 14 O ( 0.000000, 0.000000, 0.030175) 15 O ( 0.000000, 0.000000, -0.013631) 16 O ( 0.000000, 0.000000, -0.013617) 17 O ( 0.000000, 0.000000, -0.009752) 18 O ( 0.000000, 0.000000, 0.000979) 19 O ( 0.000000, 0.000000, -0.001641) 20 O ( 0.000000, 0.000000, -0.001681) 21 O ( 0.000000, 0.000000, -0.006243) 22 O ( 0.000000, 0.000000, 0.072617) 23 O ( 0.000000, 0.000000, 0.003667) 24 O ( 0.000000, 0.000000, 0.003594) 25 O ( 0.000000, 0.000000, -0.158672) 26 O ( 0.000000, 0.000000, 0.065577) 27 O ( 0.000000, 0.000000, 0.064302) 28 O ( 0.000000, 0.000000, -0.002893) 29 O ( 0.000000, 0.000000, 0.030195) 30 O ( 0.000000, 0.000000, -0.010217) 31 O ( 0.000000, 0.000000, -0.010213) 32 O ( 0.000000, 0.000000, -0.009671) 33 O ( 0.000000, 0.000000, 0.001005) 34 O ( 0.000000, 0.000000, 0.000731) 35 O ( 0.000000, 0.000000, 0.000728) 36 O ( 0.000000, 0.000000, -0.007512) 37 O ( 0.000000, 0.000000, 0.072773) 38 O ( 0.000000, 0.000000, 0.000773) 39 O ( 0.000000, 0.000000, 0.000867) 40 O ( 0.000000, 0.000000, -0.160462) 41 O ( 0.000000, 0.000000, -0.001942) 42 O ( 0.000000, 0.000000, -0.001609) 43 O ( 0.000000, 0.000000, 0.160800) 44 O ( 0.000000, 0.000000, 0.157606) 45 O ( 0.000000, 0.000000, 0.157793) 46 Ru ( 0.000000, 0.000000, -0.101335) 47 Ru ( 0.000000, 0.000000, 0.630233) 48 Ru ( 0.000000, 0.000000, -0.082165) 49 Ru ( 0.000000, 0.000000, 0.023139) 50 Ru ( 0.000000, 0.000000, -0.073608) 51 Ru ( 0.000000, 0.000000, -0.086164) 52 Ru ( 0.000000, 0.000000, -0.018643) 53 Ru ( 0.000000, 0.000000, -0.224962) 54 Ru ( 0.000000, 0.000000, -0.186142) 55 Ru ( 0.000000, 0.000000, 0.620212) 56 Ru ( 0.000000, 0.000000, -0.076041) 57 Ru ( 0.000000, 0.000000, -0.037394) 58 Ru ( 0.000000, 0.000000, 0.175676) 59 Ru ( 0.000000, 0.000000, -0.045799) 60 Ru ( 0.000000, 0.000000, -1.064589) 61 Ru ( 0.000000, 0.000000, -0.187738) 62 Ru ( 0.000000, 0.000000, 0.631246) 63 Ru ( 0.000000, 0.000000, -0.076547) 64 Ru ( 0.000000, 0.000000, 0.021883) 65 Ru ( 0.000000, 0.000000, 0.176222) 66 Ru ( 0.000000, 0.000000, -0.085295) 67 Ru ( 0.000000, 0.000000, -0.235348) 68 O ( 0.000000, 0.000000, -0.027270) 69 Ni ( 0.000000, 0.000000, 1.168824) 70 Ni ( 0.000000, 0.000000, 1.167334) 71 O ( 0.000000, 0.000000, -0.001766) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.304630 Potential: -537.627410 External: +0.000000 XC: -380.009394 Entropy (-ST): -0.338201 Local: +22.812308 -------------------------- Free energy: -510.858068 Extrapolated: -510.688967 Dipole-layer corrected work functions: 5.630945, 6.081586 eV Spin contamination: 3.580359 electrons Fermi level: -5.85627 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04480 0.32583 -5.83623 0.13371 0 335 -5.94328 0.28357 -5.80112 0.08306 0 336 -5.90067 0.23616 -5.79946 0.08101 0 337 -5.85311 0.16141 -5.73071 0.02503 1 334 -5.98419 0.30938 -5.86092 0.17441 1 335 -5.96345 0.29836 -5.81004 0.09467 1 336 -5.91595 0.25580 -5.77272 0.05277 1 337 -5.84935 0.15516 -5.75051 0.03588 No gap Forces in eV/Ang: 0 O 0.00008 -0.00040 -0.33103 1 O 0.00013 0.00124 0.39927 2 O -0.49025 0.00085 -0.68994 3 O 0.49029 0.00078 -0.68996 4 O -0.00028 -0.00323 -0.01529 5 O -0.00014 -0.00413 0.31347 6 O 0.02641 0.02240 -0.09360 7 O -0.02632 0.02243 -0.09417 8 O 0.00313 -0.00204 0.13634 9 O -0.00131 0.00689 0.07952 10 O 0.01204 -0.01030 -0.00296 11 O -0.01140 -0.01112 -0.00310 12 O -0.02487 -0.00575 -0.00003 13 O -0.00003 -0.01077 -0.31235 14 O -0.00006 0.03177 0.37306 15 O -0.47566 0.00007 -0.69195 16 O 0.47575 -0.00002 -0.69190 17 O 0.00030 -0.03219 0.03343 18 O 0.00036 0.05805 0.30365 19 O -0.05700 -0.00122 -0.04003 20 O 0.05659 -0.00136 -0.04060 21 O -0.00198 0.06378 0.02925 22 O 0.00052 -0.02866 -0.03423 23 O -0.02859 0.00299 -0.00697 24 O 0.03051 0.00447 -0.00724 25 O -0.01100 -0.00978 -0.00781 26 O -0.00516 -0.01623 -0.01302 27 O -0.00942 -0.00179 -0.03247 28 O -0.00005 0.00668 -0.31367 29 O 0.00006 -0.03047 0.37310 30 O -0.49018 -0.00083 -0.69017 31 O 0.49023 -0.00083 -0.69013 32 O 0.00015 0.01490 0.04935 33 O -0.00009 -0.08031 0.28249 34 O 0.02591 -0.02571 -0.09367 35 O -0.02603 -0.02577 -0.09434 36 O -0.00378 -0.07964 0.00452 37 O 0.00088 0.01647 -0.05854 38 O 0.00933 0.00056 0.00176 39 O -0.00775 -0.00041 0.00246 40 O 0.00545 0.02191 0.03291 41 O -0.01831 -0.02045 -0.00752 42 O 0.03362 -0.02057 -0.00789 43 O 0.00005 0.00037 1.63078 44 O -0.00005 -0.00315 1.64203 45 O -0.00007 0.00428 1.64144 46 Ru 0.00001 -0.00027 1.68111 47 Ru -0.00003 0.00975 -2.53149 48 Ru -0.00067 -0.00477 0.23768 49 Ru -0.00009 -0.01122 -0.34338 50 Ru 0.00060 0.00145 -0.01829 51 Ru -0.00098 0.03975 0.00488 52 Ru -0.00307 0.00200 -0.08600 53 Ru -0.00870 -0.02562 0.00422 54 Ru 0.00006 -0.00944 1.66603 55 Ru -0.00013 0.00009 -2.48890 56 Ru 0.00002 -0.08381 0.43828 57 Ru 0.00035 -0.00140 -0.36201 58 Ru 0.00008 0.03508 -0.00587 59 Ru -0.00052 0.01360 0.00675 60 Ru -0.00144 -0.02023 -0.00779 61 Ru 0.00010 0.00951 1.66640 62 Ru -0.00012 -0.01069 -2.53179 63 Ru -0.00038 0.07489 0.43964 64 Ru 0.00028 0.01986 -0.34699 65 Ru 0.00005 -0.03562 0.01284 66 Ru 0.00009 -0.04884 0.00261 67 Ru -0.00460 0.01990 0.01575 68 O 0.00684 -0.00081 0.01552 69 Ni 0.00230 0.00701 0.00958 70 Ni 0.00102 -0.02354 0.00151 71 O 0.03972 -0.00766 -0.01084 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197354 -0.002539 20.149448 ( 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 0.000363 -0.005212 23.455109 ( 0.0000, 0.0000, 0.0000) 9 O 3.196632 -0.003297 22.818945 ( 0.0000, 0.0000, 0.0000) 10 O 1.247640 1.528852 21.419939 ( 0.0000, 0.0000, 0.0000) 11 O 5.147044 1.528436 21.419905 ( 0.0000, 0.0000, 0.0000) 12 O 4.453242 1.534636 24.819937 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197637 3.092153 20.180257 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002072 3.081789 23.366097 ( 0.0000, 0.0000, 0.0000) 22 O 3.198002 3.079540 22.612588 ( 0.0000, 0.0000, 0.0000) 23 O 1.231864 4.657994 21.423478 ( 0.0000, 0.0000, 0.0000) 24 O 5.163447 4.658317 21.423105 ( 0.0000, 0.0000, 0.0000) 25 O -0.006697 3.170568 25.875758 ( 0.0000, 0.0000, 0.0000) 26 O 4.448605 4.644834 24.700816 ( 0.0000, 0.0000, 0.0000) 27 O 1.938756 4.647971 24.695283 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197447 6.225454 20.184893 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002336 6.224192 23.356929 ( 0.0000, 0.0000, 0.0000) 37 O 3.198089 6.242911 22.607244 ( 0.0000, 0.0000, 0.0000) 38 O 1.248141 7.787934 21.421448 ( 0.0000, 0.0000, 0.0000) 39 O 5.146836 7.787899 21.421386 ( 0.0000, 0.0000, 0.0000) 40 O -0.002581 6.137547 25.891260 ( 0.0000, 0.0000, 0.0000) 41 O 4.457876 7.774406 24.808399 ( 0.0000, 0.0000, 0.0000) 42 O 1.937892 7.759147 24.804876 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000255 -0.003805 21.416238 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196669 1.513875 21.480669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192133 -0.003546 24.999802 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006096 1.592061 24.646357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000540 3.101184 21.417000 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197158 4.662732 21.434132 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002377 4.651972 24.807435 ( 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 -0.000605 6.218898 21.420281 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197275 7.806627 21.478140 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002251 7.718285 24.643985 ( 0.0000, 0.0000, 0.0000) 68 O 3.179442 -0.018047 26.682214 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.198262 6.197282 24.574360 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196564 3.107711 24.573441 ( 0.0000, 0.0000, 1.1000) 71 O 1.936795 1.538248 24.808608 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:38:26 -1.50 +inf -515.436818 4 1 +2.2631 iter: 2 13:39:24 -1.47 -1.78 -563.371401 37 1 +0.0948 iter: 3 13:40:22 -1.83 -1.31 -510.636722 36 1 +1.8622 iter: 4 13:41:21 -2.49 -2.43 -510.595990 3 1 +1.9636 iter: 5 13:42:19 -3.07 -2.56 -510.617087 3 1 +2.2788 iter: 6 13:43:18 -3.26 -2.66 -510.612252 3 1 +2.5248 iter: 7 13:44:16 -3.56 -2.88 -510.635439 3 1 +2.5994 iter: 8 13:45:15 -3.88 -2.87 -510.639014 3 1 +2.6102 iter: 9 13:46:13 -4.30 -2.89 -510.633099 2 1 +2.5943 iter: 10 13:47:11 -4.19 -2.96 -510.629540 3 1 +2.5845 iter: 11 13:48:10 -4.58 -3.10 -510.631672 2 1 +2.5748 iter: 12 13:49:08 -4.37 -3.09 -510.633270 2 1 +2.6081 iter: 13 13:50:06 -4.51 -3.11 -510.630408 2 1 +2.6033 iter: 14 13:51:04 -4.62 -3.22 -510.631527 2 1 +2.5966 iter: 15 13:52:02 -4.46 -3.23 -510.630446 2 1 +2.5478 iter: 16 13:53:01 -4.85 -3.42 -510.630301 2 1 +2.5459 iter: 17 13:53:59 -4.85 -3.41 -510.629934 2 1 +2.5147 iter: 18 13:54:58 -5.09 -3.55 -510.630520 2 1 +2.5269 iter: 19 13:55:57 -5.54 -3.51 -510.630512 2 1 +2.5074 iter: 20 13:56:55 -5.88 -3.54 -510.630756 2 1 +2.4849 iter: 21 13:57:53 -5.57 -3.53 -510.630700 2 1 +2.4290 iter: 22 13:58:52 -5.61 -3.64 -510.630732 2 1 +2.4734 iter: 23 13:59:50 -5.82 -3.64 -510.630555 2 1 +2.4577 iter: 24 14:00:49 -6.14 -3.70 -510.630463 2 1 +2.4524 iter: 25 14:01:48 -6.13 -3.72 -510.630370 2 1 +2.4354 iter: 26 14:02:46 -6.39 -3.72 -510.630487 2 1 +2.4462 iter: 27 14:03:44 -6.12 -3.75 -510.630193 2 1 +2.4248 iter: 28 14:04:43 -5.75 -3.82 -510.630071 2 1 +2.4285 iter: 29 14:05:42 -5.98 -3.87 -510.630242 2 1 +2.4103 iter: 30 14:06:40 -5.87 -3.93 -510.630438 2 1 +2.3845 iter: 31 14:07:39 -5.86 -4.03 -510.630572 2 1 +2.3657 iter: 32 14:08:38 -5.74 -4.14 -510.630982 2 1 +2.3083 iter: 33 14:09:36 -5.60 -4.15 -510.631510 2 1 +2.2443 iter: 34 14:10:34 -6.48 -4.02 -510.631467 2 1 +2.2486 Converged after 34 iterations. Dipole moment: (-55.893242, -41.568484, -0.127598) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.273839) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002696) 1 O ( 0.000000, 0.000000, 0.031802) 2 O ( 0.000000, 0.000000, -0.013849) 3 O ( 0.000000, 0.000000, -0.013838) 4 O ( 0.000000, 0.000000, -0.027633) 5 O ( 0.000000, 0.000000, 0.001384) 6 O ( 0.000000, 0.000000, 0.000417) 7 O ( 0.000000, 0.000000, 0.000380) 8 O ( 0.000000, 0.000000, -0.006628) 9 O ( 0.000000, 0.000000, -0.009847) 10 O ( 0.000000, 0.000000, -0.000291) 11 O ( 0.000000, 0.000000, -0.000267) 12 O ( 0.000000, 0.000000, -0.006802) 13 O ( 0.000000, 0.000000, -0.004216) 14 O ( 0.000000, 0.000000, 0.029214) 15 O ( 0.000000, 0.000000, -0.016375) 16 O ( 0.000000, 0.000000, -0.016379) 17 O ( 0.000000, 0.000000, -0.008623) 18 O ( 0.000000, 0.000000, 0.002213) 19 O ( 0.000000, 0.000000, -0.002152) 20 O ( 0.000000, 0.000000, -0.002137) 21 O ( 0.000000, 0.000000, -0.004958) 22 O ( 0.000000, 0.000000, 0.073848) 23 O ( 0.000000, 0.000000, 0.003967) 24 O ( 0.000000, 0.000000, 0.003905) 25 O ( 0.000000, 0.000000, -0.156856) 26 O ( 0.000000, 0.000000, 0.058107) 27 O ( 0.000000, 0.000000, 0.055686) 28 O ( 0.000000, 0.000000, -0.004735) 29 O ( 0.000000, 0.000000, 0.029104) 30 O ( 0.000000, 0.000000, -0.014005) 31 O ( 0.000000, 0.000000, -0.014000) 32 O ( 0.000000, 0.000000, -0.008796) 33 O ( 0.000000, 0.000000, 0.002142) 34 O ( 0.000000, 0.000000, 0.000336) 35 O ( 0.000000, 0.000000, 0.000335) 36 O ( 0.000000, 0.000000, -0.005722) 37 O ( 0.000000, 0.000000, 0.073105) 38 O ( 0.000000, 0.000000, -0.000164) 39 O ( 0.000000, 0.000000, -0.000139) 40 O ( 0.000000, 0.000000, -0.158726) 41 O ( 0.000000, 0.000000, -0.008502) 42 O ( 0.000000, 0.000000, -0.007517) 43 O ( 0.000000, 0.000000, 0.161808) 44 O ( 0.000000, 0.000000, 0.158434) 45 O ( 0.000000, 0.000000, 0.158380) 46 Ru ( 0.000000, 0.000000, -0.158917) 47 Ru ( 0.000000, 0.000000, 0.640258) 48 Ru ( 0.000000, 0.000000, -0.098466) 49 Ru ( 0.000000, 0.000000, 0.026099) 50 Ru ( 0.000000, 0.000000, -0.086927) 51 Ru ( 0.000000, 0.000000, -0.044229) 52 Ru ( 0.000000, 0.000000, 0.000793) 53 Ru ( 0.000000, 0.000000, -0.255567) 54 Ru ( 0.000000, 0.000000, -0.222761) 55 Ru ( 0.000000, 0.000000, 0.623882) 56 Ru ( 0.000000, 0.000000, -0.079861) 57 Ru ( 0.000000, 0.000000, -0.036032) 58 Ru ( 0.000000, 0.000000, 0.167698) 59 Ru ( 0.000000, 0.000000, -0.055102) 60 Ru ( 0.000000, 0.000000, -1.037453) 61 Ru ( 0.000000, 0.000000, -0.225820) 62 Ru ( 0.000000, 0.000000, 0.638888) 63 Ru ( 0.000000, 0.000000, -0.080305) 64 Ru ( 0.000000, 0.000000, 0.025406) 65 Ru ( 0.000000, 0.000000, 0.174965) 66 Ru ( 0.000000, 0.000000, -0.048500) 67 Ru ( 0.000000, 0.000000, -0.296834) 68 O ( 0.000000, 0.000000, -0.017715) 69 Ni ( 0.000000, 0.000000, 1.147574) 70 Ni ( 0.000000, 0.000000, 1.140041) 71 O ( 0.000000, 0.000000, -0.006231) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.171878 Potential: -537.498406 External: +0.000000 XC: -379.979978 Entropy (-ST): -0.338191 Local: +22.844135 -------------------------- Free energy: -510.800563 Extrapolated: -510.631467 Dipole-layer corrected work functions: 5.628624, 6.015745 eV Spin contamination: 3.789259 electrons Fermi level: -5.82218 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99574 0.32329 -5.82020 0.16337 0 335 -5.91108 0.28515 -5.77259 0.09017 0 336 -5.85397 0.21793 -5.76820 0.08453 0 337 -5.81162 0.14912 -5.68714 0.02097 1 334 -5.94814 0.30849 -5.83471 0.18743 1 335 -5.92848 0.29780 -5.77905 0.09893 1 336 -5.87531 0.24772 -5.74214 0.05595 1 337 -5.79802 0.12716 -5.71867 0.03734 No gap Forces in eV/Ang: 0 O 0.00016 0.00107 -0.33450 1 O 0.00023 -0.00077 0.38584 2 O -0.49279 0.00150 -0.68706 3 O 0.49280 0.00144 -0.68713 4 O 0.00050 0.00700 0.11232 5 O -0.00140 -0.01101 0.31184 6 O 0.01940 0.01401 -0.09829 7 O -0.01947 0.01410 -0.09841 8 O -0.02305 -0.00356 -0.41495 9 O 0.00392 0.00024 -0.14942 10 O -0.14679 0.13411 0.05205 11 O 0.14121 0.13419 0.05443 12 O -0.02616 0.07870 0.01090 13 O 0.00002 -0.02237 -0.31518 14 O -0.00016 0.04557 0.38354 15 O -0.47625 -0.00015 -0.68963 16 O 0.47619 -0.00022 -0.68955 17 O -0.00160 0.15266 -0.02606 18 O 0.00067 0.09647 0.33263 19 O -0.06128 -0.00070 -0.03505 20 O 0.06086 -0.00083 -0.03538 21 O -0.00251 -0.21952 0.05931 22 O -0.00036 0.06844 -0.13124 23 O 0.25927 0.00219 0.02046 24 O -0.27838 -0.00184 0.01600 25 O 0.01520 -0.45379 0.28109 26 O -0.00036 0.10333 0.04021 27 O 0.00818 0.06433 0.03851 28 O -0.00004 0.01685 -0.31653 29 O -0.00006 -0.04224 0.38516 30 O -0.49185 -0.00117 -0.68696 31 O 0.49194 -0.00119 -0.68689 32 O 0.00035 -0.09680 -0.14609 33 O 0.00033 -0.11417 0.35236 34 O 0.01703 -0.02127 -0.09456 35 O -0.01756 -0.02153 -0.09529 36 O 0.00114 0.23196 0.27708 37 O 0.00144 -0.11684 0.01572 38 O -0.16616 -0.03780 0.02501 39 O 0.16162 -0.03275 0.02370 40 O -0.01724 0.30213 0.05574 41 O -0.00494 0.01018 0.05216 42 O -0.08055 0.06227 0.05228 43 O 0.00002 -0.00098 1.62480 44 O -0.00001 0.00532 1.64720 45 O -0.00008 -0.00171 1.64741 46 Ru 0.00006 0.00063 1.67725 47 Ru -0.00005 0.00893 -2.53154 48 Ru -0.00042 -0.00127 0.33103 49 Ru -0.00030 -0.00998 -0.33482 50 Ru 0.00425 -0.01321 0.17400 51 Ru 0.00872 -0.41656 -0.05619 52 Ru 0.02546 -0.17386 -0.88625 53 Ru 0.07789 0.20529 -0.20644 54 Ru 0.00012 -0.00990 1.66095 55 Ru 0.00006 -0.00022 -2.49452 56 Ru 0.00045 -0.10286 0.45475 57 Ru -0.00024 0.01111 -0.35192 58 Ru 0.00175 -0.55712 0.01083 59 Ru 0.00722 -0.09856 0.01093 60 Ru -0.00034 0.22524 -0.21829 61 Ru 0.00012 0.00911 1.66085 62 Ru -0.00017 -0.00930 -2.53035 63 Ru -0.00020 0.08021 0.45953 64 Ru 0.00046 0.00525 -0.33572 65 Ru 0.00826 0.46091 -0.08737 66 Ru 0.00074 0.44159 -0.02944 67 Ru 0.06099 -0.41785 -0.22980 68 O 0.00449 -0.00533 0.98419 69 Ni -0.01637 -0.11719 -0.08907 70 Ni -0.02706 0.11129 -0.04122 71 O -0.06921 0.08241 0.03041 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197416 -0.002024 20.147279 ( 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 -0.000787 -0.004917 23.419527 ( 0.0000, 0.0000, 0.0000) 9 O 3.197407 -0.003426 22.812533 ( 0.0000, 0.0000, 0.0000) 10 O 1.243725 1.532514 21.422626 ( 0.0000, 0.0000, 0.0000) 11 O 5.151011 1.532368 21.422598 ( 0.0000, 0.0000, 0.0000) 12 O 4.456057 1.536292 24.814239 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197517 3.096533 20.177033 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001504 3.078871 23.362072 ( 0.0000, 0.0000, 0.0000) 22 O 3.197616 3.078781 22.604509 ( 0.0000, 0.0000, 0.0000) 23 O 1.240117 4.657254 21.422611 ( 0.0000, 0.0000, 0.0000) 24 O 5.154790 4.657291 21.422145 ( 0.0000, 0.0000, 0.0000) 25 O -0.003954 3.151509 25.891477 ( 0.0000, 0.0000, 0.0000) 26 O 4.453522 4.651881 24.708656 ( 0.0000, 0.0000, 0.0000) 27 O 1.937737 4.651528 24.707519 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197373 6.224801 20.177329 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001225 6.229631 23.359058 ( 0.0000, 0.0000, 0.0000) 37 O 3.197702 6.242187 22.604051 ( 0.0000, 0.0000, 0.0000) 38 O 1.243179 7.788128 21.422061 ( 0.0000, 0.0000, 0.0000) 39 O 5.151557 7.788211 21.421894 ( 0.0000, 0.0000, 0.0000) 40 O -0.004011 6.153604 25.894595 ( 0.0000, 0.0000, 0.0000) 41 O 4.461048 7.776720 24.805260 ( 0.0000, 0.0000, 0.0000) 42 O 1.932663 7.764184 24.802799 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000396 -0.002876 21.419729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197108 1.499148 21.476175 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194148 -0.007814 25.004876 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002331 1.604078 24.620907 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000366 3.089335 21.416513 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197390 4.660383 21.429106 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001692 4.654765 24.825683 ( 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 -0.000343 6.228590 21.414351 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197234 7.821784 21.475825 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000185 7.705123 24.615813 ( 0.0000, 0.0000, 0.0000) 68 O 3.178343 -0.019045 26.706860 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197045 6.191730 24.564921 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195897 3.117619 24.567389 ( 0.0000, 0.0000, 1.1000) 71 O 1.932470 1.539720 24.806294 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:12:46 -1.60 +inf -512.230558 4 1 +1.1861 iter: 2 14:13:45 -2.06 -2.02 -521.243549 4 1 +2.7189 iter: 3 14:14:43 -2.43 -1.57 -510.847534 3 1 +2.0564 iter: 4 14:15:42 -3.38 -2.50 -510.706235 3 1 +2.3719 iter: 5 14:16:41 -3.67 -2.72 -510.683941 3 1 +2.3271 iter: 6 14:17:40 -3.76 -2.83 -510.690788 3 1 +2.4227 iter: 7 14:18:38 -3.71 -2.96 -510.699743 3 1 +2.5116 iter: 8 14:19:37 -4.11 -3.01 -510.704798 2 1 +2.5616 iter: 9 14:20:36 -4.67 -2.96 -510.696644 3 1 +2.5167 iter: 10 14:21:34 -4.63 -3.08 -510.694193 2 1 +2.5122 iter: 11 14:22:33 -4.58 -3.16 -510.693058 2 1 +2.4930 iter: 12 14:23:31 -4.59 -3.21 -510.695796 2 1 +2.4967 iter: 13 14:24:30 -4.89 -3.15 -510.692726 3 1 +2.4426 iter: 14 14:25:29 -4.80 -3.23 -510.690558 2 1 +2.4484 iter: 15 14:26:28 -4.61 -3.42 -510.690295 2 1 +2.4262 iter: 16 14:27:26 -4.80 -3.49 -510.690983 2 1 +2.3989 iter: 17 14:28:25 -5.38 -3.46 -510.691089 2 1 +2.3611 iter: 18 14:29:23 -5.29 -3.43 -510.690364 2 1 +2.3779 iter: 19 14:30:22 -5.23 -3.58 -510.690383 2 1 +2.3639 iter: 20 14:31:21 -5.56 -3.62 -510.690441 2 1 +2.3662 iter: 21 14:32:19 -5.82 -3.64 -510.690993 2 1 +2.3326 iter: 22 14:33:18 -5.99 -3.53 -510.690398 2 1 +2.3569 iter: 23 14:34:16 -6.19 -3.70 -510.690399 2 1 +2.3514 iter: 24 14:35:15 -6.13 -3.73 -510.690338 2 1 +2.3501 iter: 25 14:36:13 -6.05 -3.78 -510.690425 2 1 +2.3334 iter: 26 14:37:12 -5.91 -3.79 -510.690505 2 1 +2.3917 iter: 27 14:38:10 -5.62 -3.75 -510.690040 2 1 +2.4015 iter: 28 14:39:09 -5.78 -4.05 -510.690057 2 1 +2.3706 iter: 29 14:40:08 -5.62 -4.15 -510.690221 2 1 +2.3046 iter: 30 14:41:06 -6.42 -4.11 -510.690285 2 1 +2.3055 Converged after 30 iterations. Dipole moment: (-56.275689, -41.320937, -0.149639) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.312153) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002279) 1 O ( 0.000000, 0.000000, 0.032009) 2 O ( 0.000000, 0.000000, -0.014233) 3 O ( 0.000000, 0.000000, -0.014234) 4 O ( 0.000000, 0.000000, -0.029879) 5 O ( 0.000000, 0.000000, 0.001241) 6 O ( 0.000000, 0.000000, 0.000560) 7 O ( 0.000000, 0.000000, 0.000536) 8 O ( 0.000000, 0.000000, -0.007740) 9 O ( 0.000000, 0.000000, -0.011311) 10 O ( 0.000000, 0.000000, 0.000634) 11 O ( 0.000000, 0.000000, 0.000717) 12 O ( 0.000000, 0.000000, -0.002047) 13 O ( 0.000000, 0.000000, -0.004370) 14 O ( 0.000000, 0.000000, 0.029532) 15 O ( 0.000000, 0.000000, -0.017224) 16 O ( 0.000000, 0.000000, -0.017212) 17 O ( 0.000000, 0.000000, -0.009579) 18 O ( 0.000000, 0.000000, 0.002156) 19 O ( 0.000000, 0.000000, -0.001809) 20 O ( 0.000000, 0.000000, -0.001843) 21 O ( 0.000000, 0.000000, -0.007222) 22 O ( 0.000000, 0.000000, 0.072878) 23 O ( 0.000000, 0.000000, 0.003728) 24 O ( 0.000000, 0.000000, 0.003656) 25 O ( 0.000000, 0.000000, -0.158550) 26 O ( 0.000000, 0.000000, 0.061802) 27 O ( 0.000000, 0.000000, 0.060343) 28 O ( 0.000000, 0.000000, -0.004639) 29 O ( 0.000000, 0.000000, 0.029547) 30 O ( 0.000000, 0.000000, -0.014304) 31 O ( 0.000000, 0.000000, -0.014299) 32 O ( 0.000000, 0.000000, -0.009531) 33 O ( 0.000000, 0.000000, 0.002171) 34 O ( 0.000000, 0.000000, 0.000528) 35 O ( 0.000000, 0.000000, 0.000523) 36 O ( 0.000000, 0.000000, -0.008342) 37 O ( 0.000000, 0.000000, 0.073040) 38 O ( 0.000000, 0.000000, 0.000616) 39 O ( 0.000000, 0.000000, 0.000705) 40 O ( 0.000000, 0.000000, -0.160827) 41 O ( 0.000000, 0.000000, -0.002670) 42 O ( 0.000000, 0.000000, -0.002296) 43 O ( 0.000000, 0.000000, 0.161838) 44 O ( 0.000000, 0.000000, 0.159164) 45 O ( 0.000000, 0.000000, 0.159371) 46 Ru ( 0.000000, 0.000000, -0.157766) 47 Ru ( 0.000000, 0.000000, 0.639881) 48 Ru ( 0.000000, 0.000000, -0.087732) 49 Ru ( 0.000000, 0.000000, 0.026294) 50 Ru ( 0.000000, 0.000000, -0.078718) 51 Ru ( 0.000000, 0.000000, -0.079934) 52 Ru ( 0.000000, 0.000000, -0.014761) 53 Ru ( 0.000000, 0.000000, -0.229677) 54 Ru ( 0.000000, 0.000000, -0.232631) 55 Ru ( 0.000000, 0.000000, 0.630847) 56 Ru ( 0.000000, 0.000000, -0.079020) 57 Ru ( 0.000000, 0.000000, -0.037640) 58 Ru ( 0.000000, 0.000000, 0.176004) 59 Ru ( 0.000000, 0.000000, -0.047078) 60 Ru ( 0.000000, 0.000000, -1.079860) 61 Ru ( 0.000000, 0.000000, -0.233894) 62 Ru ( 0.000000, 0.000000, 0.640958) 63 Ru ( 0.000000, 0.000000, -0.079539) 64 Ru ( 0.000000, 0.000000, 0.024870) 65 Ru ( 0.000000, 0.000000, 0.177876) 66 Ru ( 0.000000, 0.000000, -0.079431) 67 Ru ( 0.000000, 0.000000, -0.245183) 68 O ( 0.000000, 0.000000, -0.025678) 69 Ni ( 0.000000, 0.000000, 1.166162) 70 Ni ( 0.000000, 0.000000, 1.163345) 71 O ( 0.000000, 0.000000, -0.002242) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.895325 Potential: -537.245170 External: +0.000000 XC: -379.991666 Entropy (-ST): -0.337594 Local: +22.820024 -------------------------- Free energy: -510.859082 Extrapolated: -510.690285 Dipole-layer corrected work functions: 5.628263, 6.082254 eV Spin contamination: 3.812787 electrons Fermi level: -5.85526 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04082 0.32538 -5.84081 0.14275 0 335 -5.93911 0.28083 -5.80696 0.09189 0 336 -5.89607 0.23114 -5.79952 0.08232 0 337 -5.85077 0.15920 -5.72901 0.02471 1 334 -5.98172 0.30872 -5.86829 0.18826 1 335 -5.95922 0.29629 -5.81168 0.09831 1 336 -5.91169 0.25186 -5.77490 0.05566 1 337 -5.83381 0.13146 -5.75314 0.03828 No gap Forces in eV/Ang: 0 O 0.00008 0.00111 -0.32961 1 O 0.00013 0.00154 0.38871 2 O -0.48628 0.00169 -0.68610 3 O 0.48633 0.00163 -0.68613 4 O 0.00029 -0.00650 -0.01304 5 O -0.00051 -0.00750 0.31622 6 O 0.02744 0.02143 -0.09578 7 O -0.02734 0.02151 -0.09645 8 O 0.00320 0.00523 0.11900 9 O -0.00117 0.00499 0.07905 10 O 0.00400 -0.00570 0.01671 11 O -0.00359 -0.00668 0.01635 12 O -0.01822 0.01262 -0.00036 13 O -0.00001 -0.01698 -0.31118 14 O -0.00009 0.03031 0.37205 15 O -0.47086 0.00006 -0.68991 16 O 0.47091 -0.00003 -0.68985 17 O 0.00047 -0.02973 0.03748 18 O 0.00014 0.06088 0.30082 19 O -0.06030 -0.00143 -0.03373 20 O 0.05991 -0.00155 -0.03426 21 O -0.00236 0.05713 0.02316 22 O 0.00073 -0.02913 -0.03910 23 O -0.01073 -0.00132 -0.01028 24 O 0.01226 0.00013 -0.01082 25 O -0.01007 -0.02981 -0.00413 26 O -0.01798 -0.00386 0.00335 27 O -0.00608 0.00993 -0.01826 28 O -0.00004 0.01139 -0.31266 29 O 0.00004 -0.02920 0.37307 30 O -0.48608 -0.00163 -0.68660 31 O 0.48614 -0.00164 -0.68656 32 O 0.00028 0.01483 0.04698 33 O 0.00000 -0.08061 0.27965 34 O 0.02649 -0.02506 -0.09282 35 O -0.02664 -0.02518 -0.09356 36 O -0.00680 -0.07354 0.01073 37 O 0.00238 0.01446 -0.05195 38 O -0.00180 0.00169 0.01581 39 O 0.00297 0.00127 0.01619 40 O 0.00573 0.04483 0.01593 41 O -0.00590 -0.05004 -0.00760 42 O 0.02025 -0.04275 -0.00657 43 O 0.00003 -0.00004 1.63463 44 O -0.00005 -0.00309 1.64664 45 O -0.00007 0.00477 1.64585 46 Ru 0.00003 -0.00027 1.67071 47 Ru -0.00004 0.00581 -2.52834 48 Ru -0.00058 -0.00574 0.24580 49 Ru -0.00015 -0.00753 -0.34088 50 Ru 0.00082 0.00102 0.00349 51 Ru 0.00067 -0.00442 -0.00272 52 Ru -0.00031 -0.01366 -0.06584 53 Ru 0.00090 0.00568 -0.02396 54 Ru 0.00007 -0.00762 1.65465 55 Ru -0.00008 -0.00047 -2.48676 56 Ru 0.00017 -0.08291 0.44272 57 Ru 0.00025 0.00050 -0.35939 58 Ru 0.00018 -0.03816 -0.00786 59 Ru 0.00043 -0.00264 -0.00668 60 Ru 0.00086 -0.00045 0.01923 61 Ru 0.00010 0.00768 1.65431 62 Ru -0.00013 -0.00621 -2.52955 63 Ru -0.00035 0.07291 0.44402 64 Ru 0.00030 0.01440 -0.34031 65 Ru 0.00011 0.03406 -0.00153 66 Ru 0.00059 0.00280 -0.00104 67 Ru -0.00001 -0.03638 -0.02222 68 O 0.00266 -0.00448 0.02611 69 Ni -0.00021 0.00426 0.00104 70 Ni -0.00168 -0.00981 -0.00618 71 O 0.02887 0.00805 -0.00905 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197416 -0.002171 20.147140 ( 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 -0.000675 -0.005022 23.420567 ( 0.0000, 0.0000, 0.0000) 9 O 3.197370 -0.003423 22.812940 ( 0.0000, 0.0000, 0.0000) 10 O 1.243677 1.532484 21.422696 ( 0.0000, 0.0000, 0.0000) 11 O 5.151066 1.532313 21.422677 ( 0.0000, 0.0000, 0.0000) 12 O 4.455943 1.536178 24.814563 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197537 3.096297 20.177267 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001555 3.078882 23.362152 ( 0.0000, 0.0000, 0.0000) 22 O 3.197652 3.078383 22.604223 ( 0.0000, 0.0000, 0.0000) 23 O 1.240127 4.657167 21.422462 ( 0.0000, 0.0000, 0.0000) 24 O 5.154809 4.657222 21.422019 ( 0.0000, 0.0000, 0.0000) 25 O -0.004164 3.151262 25.892463 ( 0.0000, 0.0000, 0.0000) 26 O 4.453952 4.651380 24.707561 ( 0.0000, 0.0000, 0.0000) 27 O 1.936941 4.651205 24.706001 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197384 6.224878 20.177596 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001308 6.228969 23.359204 ( 0.0000, 0.0000, 0.0000) 37 O 3.197756 6.242434 22.603772 ( 0.0000, 0.0000, 0.0000) 38 O 1.243054 7.787997 21.422115 ( 0.0000, 0.0000, 0.0000) 39 O 5.151707 7.788083 21.421968 ( 0.0000, 0.0000, 0.0000) 40 O -0.003958 6.153238 25.895255 ( 0.0000, 0.0000, 0.0000) 41 O 4.461119 7.776463 24.805228 ( 0.0000, 0.0000, 0.0000) 42 O 1.932777 7.763528 24.802781 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000381 -0.002873 21.419490 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197107 1.499220 21.476088 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193978 -0.007917 25.004929 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002460 1.604171 24.621126 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000369 3.089442 21.416510 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197398 4.660416 21.429117 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001725 4.654171 24.826384 ( 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 -0.000351 6.228399 21.414635 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197251 7.821588 21.475758 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000194 7.704481 24.616041 ( 0.0000, 0.0000, 0.0000) 68 O 3.178157 -0.019222 26.706595 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197107 6.191607 24.564997 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195888 3.117223 24.567409 ( 0.0000, 0.0000, 1.1000) 71 O 1.932511 1.539685 24.806266 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:43:17 -4.27 +inf -510.698393 2 1 +2.3734 iter: 2 14:44:16 -4.82 -3.29 -510.700354 2 1 +2.3109 iter: 3 14:45:14 -5.01 -3.13 -510.695073 2 1 +2.3772 iter: 4 14:46:12 -5.34 -3.45 -510.690988 2 1 +2.3372 iter: 5 14:47:11 -5.43 -3.85 -510.690472 2 1 +2.3243 iter: 6 14:48:09 -5.80 -3.97 -510.690395 2 1 +2.3212 iter: 7 14:49:08 -5.94 -4.06 -510.690911 2 1 +2.3315 iter: 8 14:50:06 -6.04 -3.76 -510.690330 2 1 +2.3183 iter: 9 14:51:04 -6.40 -4.29 -510.690404 2 1 +2.3189 Converged after 9 iterations. Dipole moment: (-56.259948, -41.281196, -0.149563) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.330668) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002671) 1 O ( 0.000000, 0.000000, 0.032120) 2 O ( 0.000000, 0.000000, -0.014418) 3 O ( 0.000000, 0.000000, -0.014419) 4 O ( 0.000000, 0.000000, -0.030043) 5 O ( 0.000000, 0.000000, 0.001567) 6 O ( 0.000000, 0.000000, 0.000559) 7 O ( 0.000000, 0.000000, 0.000535) 8 O ( 0.000000, 0.000000, -0.007990) 9 O ( 0.000000, 0.000000, -0.011111) 10 O ( 0.000000, 0.000000, 0.000610) 11 O ( 0.000000, 0.000000, 0.000692) 12 O ( 0.000000, 0.000000, -0.002004) 13 O ( 0.000000, 0.000000, -0.004881) 14 O ( 0.000000, 0.000000, 0.029563) 15 O ( 0.000000, 0.000000, -0.017368) 16 O ( 0.000000, 0.000000, -0.017357) 17 O ( 0.000000, 0.000000, -0.009638) 18 O ( 0.000000, 0.000000, 0.002357) 19 O ( 0.000000, 0.000000, -0.001820) 20 O ( 0.000000, 0.000000, -0.001852) 21 O ( 0.000000, 0.000000, -0.007109) 22 O ( 0.000000, 0.000000, 0.072919) 23 O ( 0.000000, 0.000000, 0.003788) 24 O ( 0.000000, 0.000000, 0.003711) 25 O ( 0.000000, 0.000000, -0.157692) 26 O ( 0.000000, 0.000000, 0.064589) 27 O ( 0.000000, 0.000000, 0.063047) 28 O ( 0.000000, 0.000000, -0.005129) 29 O ( 0.000000, 0.000000, 0.029558) 30 O ( 0.000000, 0.000000, -0.014494) 31 O ( 0.000000, 0.000000, -0.014489) 32 O ( 0.000000, 0.000000, -0.009563) 33 O ( 0.000000, 0.000000, 0.002381) 34 O ( 0.000000, 0.000000, 0.000525) 35 O ( 0.000000, 0.000000, 0.000522) 36 O ( 0.000000, 0.000000, -0.008117) 37 O ( 0.000000, 0.000000, 0.073046) 38 O ( 0.000000, 0.000000, 0.000608) 39 O ( 0.000000, 0.000000, 0.000697) 40 O ( 0.000000, 0.000000, -0.160109) 41 O ( 0.000000, 0.000000, -0.002568) 42 O ( 0.000000, 0.000000, -0.002153) 43 O ( 0.000000, 0.000000, 0.162070) 44 O ( 0.000000, 0.000000, 0.159492) 45 O ( 0.000000, 0.000000, 0.159704) 46 Ru ( 0.000000, 0.000000, -0.162839) 47 Ru ( 0.000000, 0.000000, 0.642136) 48 Ru ( 0.000000, 0.000000, -0.088544) 49 Ru ( 0.000000, 0.000000, 0.028533) 50 Ru ( 0.000000, 0.000000, -0.080546) 51 Ru ( 0.000000, 0.000000, -0.080769) 52 Ru ( 0.000000, 0.000000, -0.015043) 53 Ru ( 0.000000, 0.000000, -0.230176) 54 Ru ( 0.000000, 0.000000, -0.235033) 55 Ru ( 0.000000, 0.000000, 0.629149) 56 Ru ( 0.000000, 0.000000, -0.080497) 57 Ru ( 0.000000, 0.000000, -0.035771) 58 Ru ( 0.000000, 0.000000, 0.175602) 59 Ru ( 0.000000, 0.000000, -0.047049) 60 Ru ( 0.000000, 0.000000, -1.068732) 61 Ru ( 0.000000, 0.000000, -0.236257) 62 Ru ( 0.000000, 0.000000, 0.642459) 63 Ru ( 0.000000, 0.000000, -0.080916) 64 Ru ( 0.000000, 0.000000, 0.027122) 65 Ru ( 0.000000, 0.000000, 0.177479) 66 Ru ( 0.000000, 0.000000, -0.080132) 67 Ru ( 0.000000, 0.000000, -0.244300) 68 O ( 0.000000, 0.000000, -0.025540) 69 Ni ( 0.000000, 0.000000, 1.169679) 70 Ni ( 0.000000, 0.000000, 1.165984) 71 O ( 0.000000, 0.000000, -0.002161) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.427680 Potential: -537.756256 External: +0.000000 XC: -380.019725 Entropy (-ST): -0.337362 Local: +22.826577 -------------------------- Free energy: -510.859085 Extrapolated: -510.690404 Dipole-layer corrected work functions: 5.626951, 6.080713 eV Spin contamination: 3.816577 electrons Fermi level: -5.85383 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03903 0.32532 -5.83913 0.14234 0 335 -5.93651 0.27979 -5.80604 0.09257 0 336 -5.89532 0.23210 -5.79777 0.08193 0 337 -5.84985 0.16004 -5.72717 0.02452 1 334 -5.98023 0.30869 -5.86713 0.18871 1 335 -5.95698 0.29575 -5.81059 0.09878 1 336 -5.91030 0.25191 -5.76931 0.05191 1 337 -5.83435 0.13461 -5.75182 0.03835 No gap Forces in eV/Ang: 0 O 0.00012 -0.00057 -0.32936 1 O 0.00015 0.00073 0.39446 2 O -0.48929 0.00187 -0.67912 3 O 0.48932 0.00179 -0.67916 4 O -0.00020 -0.00298 0.00057 5 O -0.00022 -0.00423 0.30567 6 O 0.02393 0.02160 -0.09433 7 O -0.02384 0.02166 -0.09476 8 O -0.00007 0.00290 -0.00072 9 O -0.00107 0.00467 0.03250 10 O -0.01783 0.01783 0.00353 11 O 0.01730 0.01704 0.00432 12 O -0.01268 0.00759 0.01203 13 O -0.00002 -0.01176 -0.31163 14 O -0.00007 0.03584 0.37320 15 O -0.47777 0.00000 -0.68143 16 O 0.47781 -0.00009 -0.68138 17 O 0.00039 -0.00216 0.02039 18 O 0.00044 0.06067 0.30848 19 O -0.05756 -0.00119 -0.04155 20 O 0.05718 -0.00136 -0.04199 21 O -0.00330 -0.02278 0.03664 22 O 0.00074 -0.01471 -0.05354 23 O 0.02394 0.00124 -0.00679 24 O -0.02542 0.00199 -0.00732 25 O -0.01254 -0.07452 0.05927 26 O 0.01545 -0.00367 -0.01445 27 O -0.03826 0.00639 -0.03822 28 O -0.00004 0.00786 -0.31279 29 O 0.00005 -0.03383 0.37281 30 O -0.48928 -0.00176 -0.67920 31 O 0.48932 -0.00176 -0.67917 32 O 0.00046 -0.00140 0.01829 33 O 0.00000 -0.08417 0.29616 34 O 0.02356 -0.02570 -0.09490 35 O -0.02373 -0.02578 -0.09553 36 O -0.00411 0.01309 0.04418 37 O 0.00176 -0.00083 -0.04645 38 O -0.02237 -0.01286 0.00452 39 O 0.02305 -0.01254 0.00511 40 O 0.00340 0.05959 0.04445 41 O 0.00389 -0.01518 0.00441 42 O -0.00243 -0.01790 0.00303 43 O 0.00004 0.00020 1.63244 44 O -0.00004 -0.00283 1.64699 45 O -0.00007 0.00438 1.64677 46 Ru 0.00002 -0.00023 1.67777 47 Ru -0.00002 0.00376 -2.52281 48 Ru -0.00074 -0.00482 0.24580 49 Ru -0.00012 -0.01042 -0.34144 50 Ru 0.00096 -0.00486 0.02413 51 Ru 0.00036 -0.01130 0.00701 52 Ru 0.00647 -0.01783 -0.12731 53 Ru 0.00525 -0.00562 0.00691 54 Ru 0.00008 -0.00880 1.66365 55 Ru -0.00007 -0.00030 -2.47354 56 Ru 0.00007 -0.08653 0.43941 57 Ru 0.00021 0.00073 -0.35684 58 Ru -0.00000 -0.04743 -0.00491 59 Ru 0.00065 -0.00652 -0.00073 60 Ru -0.00262 0.02520 -0.04818 61 Ru 0.00011 0.00883 1.66409 62 Ru -0.00013 -0.00427 -2.52246 63 Ru -0.00037 0.07555 0.44205 64 Ru 0.00034 0.01669 -0.34396 65 Ru 0.00109 0.03924 -0.01135 66 Ru 0.00011 0.01197 0.00175 67 Ru 0.00321 -0.01969 0.01223 68 O -0.00014 -0.00477 0.12417 69 Ni -0.00122 -0.00831 -0.00288 70 Ni -0.00434 -0.00636 -0.00361 71 O 0.00001 0.00992 -0.00261 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197414 -0.003687 20.145491 ( 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 0.000342 -0.006081 23.425598 ( 0.0000, 0.0000, 0.0000) 9 O 3.197108 -0.003428 22.816115 ( 0.0000, 0.0000, 0.0000) 10 O 1.242503 1.532924 21.423467 ( 0.0000, 0.0000, 0.0000) 11 O 5.152313 1.532521 21.423569 ( 0.0000, 0.0000, 0.0000) 12 O 4.454833 1.535347 24.817611 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197736 3.094399 20.179102 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002037 3.078851 23.362669 ( 0.0000, 0.0000, 0.0000) 22 O 3.197992 3.074254 22.599903 ( 0.0000, 0.0000, 0.0000) 23 O 1.241574 4.656159 21.420927 ( 0.0000, 0.0000, 0.0000) 24 O 5.153591 4.656364 21.420732 ( 0.0000, 0.0000, 0.0000) 25 O -0.006231 3.144988 25.906606 ( 0.0000, 0.0000, 0.0000) 26 O 4.459793 4.646743 24.695827 ( 0.0000, 0.0000, 0.0000) 27 O 1.927423 4.648164 24.690082 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197494 6.225667 20.179227 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001971 6.222330 23.361329 ( 0.0000, 0.0000, 0.0000) 37 O 3.198268 6.244810 22.600276 ( 0.0000, 0.0000, 0.0000) 38 O 1.240930 7.786363 21.422595 ( 0.0000, 0.0000, 0.0000) 39 O 5.154081 7.786486 21.422657 ( 0.0000, 0.0000, 0.0000) 40 O -0.003533 6.152183 25.903865 ( 0.0000, 0.0000, 0.0000) 41 O 4.462225 7.774078 24.804499 ( 0.0000, 0.0000, 0.0000) 42 O 1.933396 7.756961 24.802377 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000232 -0.002808 21.417855 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197148 1.497489 21.474634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192662 -0.009743 25.006494 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003225 1.606806 24.619899 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000372 3.089312 21.416512 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197516 4.660377 21.428819 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001998 4.647869 24.837248 ( 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 -0.000347 6.227164 21.416785 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197417 7.821943 21.474809 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000130 7.696033 24.614469 ( 0.0000, 0.0000, 0.0000) 68 O 3.175943 -0.021324 26.707781 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197550 6.189332 24.563813 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195640 3.114101 24.566341 ( 0.0000, 0.0000, 1.1000) 71 O 1.932406 1.539768 24.805713 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:53:15 -2.39 +inf -511.128913 4 1 +2.1317 iter: 2 14:54:14 -2.59 -2.31 -514.423340 3 1 +1.7620 iter: 3 14:55:12 -2.87 -1.81 -510.695436 3 1 +2.2767 iter: 4 14:56:10 -3.70 -3.09 -510.697512 2 1 +2.3232 iter: 5 14:57:09 -3.86 -3.17 -510.692069 3 1 +2.3362 iter: 6 14:58:08 -4.37 -3.28 -510.695445 3 1 +2.3594 iter: 7 14:59:06 -4.77 -3.18 -510.689322 2 1 +2.3297 iter: 8 15:00:04 -5.16 -3.49 -510.689061 2 1 +2.3310 iter: 9 15:01:03 -5.28 -3.58 -510.689180 2 1 +2.3282 iter: 10 15:02:01 -5.60 -3.65 -510.689637 2 1 +2.3305 iter: 11 15:03:00 -6.09 -3.62 -510.689524 2 1 +2.3154 iter: 12 15:03:59 -5.89 -3.62 -510.689671 2 1 +2.3281 iter: 13 15:04:58 -5.52 -3.71 -510.689867 2 1 +2.3289 iter: 14 15:05:56 -5.24 -3.76 -510.689558 2 1 +2.3280 iter: 15 15:06:54 -5.54 -3.86 -510.689508 2 1 +2.3003 iter: 16 15:07:53 -5.76 -3.68 -510.689186 2 1 +2.3148 iter: 17 15:08:52 -6.23 -4.06 -510.689071 2 1 +2.3073 Converged after 17 iterations. Dipole moment: (-56.138117, -40.798115, -0.149420) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.317294) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003003) 1 O ( 0.000000, 0.000000, 0.032106) 2 O ( 0.000000, 0.000000, -0.014864) 3 O ( 0.000000, 0.000000, -0.014862) 4 O ( 0.000000, 0.000000, -0.030779) 5 O ( 0.000000, 0.000000, 0.001437) 6 O ( 0.000000, 0.000000, 0.000474) 7 O ( 0.000000, 0.000000, 0.000445) 8 O ( 0.000000, 0.000000, -0.008783) 9 O ( 0.000000, 0.000000, -0.012807) 10 O ( 0.000000, 0.000000, 0.000336) 11 O ( 0.000000, 0.000000, 0.000429) 12 O ( 0.000000, 0.000000, -0.000365) 13 O ( 0.000000, 0.000000, -0.005420) 14 O ( 0.000000, 0.000000, 0.029336) 15 O ( 0.000000, 0.000000, -0.018107) 16 O ( 0.000000, 0.000000, -0.018102) 17 O ( 0.000000, 0.000000, -0.009673) 18 O ( 0.000000, 0.000000, 0.002767) 19 O ( 0.000000, 0.000000, -0.001925) 20 O ( 0.000000, 0.000000, -0.001948) 21 O ( 0.000000, 0.000000, -0.010349) 22 O ( 0.000000, 0.000000, 0.072988) 23 O ( 0.000000, 0.000000, 0.003691) 24 O ( 0.000000, 0.000000, 0.003611) 25 O ( 0.000000, 0.000000, -0.156937) 26 O ( 0.000000, 0.000000, 0.066578) 27 O ( 0.000000, 0.000000, 0.063330) 28 O ( 0.000000, 0.000000, -0.005703) 29 O ( 0.000000, 0.000000, 0.029279) 30 O ( 0.000000, 0.000000, -0.014952) 31 O ( 0.000000, 0.000000, -0.014946) 32 O ( 0.000000, 0.000000, -0.009596) 33 O ( 0.000000, 0.000000, 0.002559) 34 O ( 0.000000, 0.000000, 0.000427) 35 O ( 0.000000, 0.000000, 0.000428) 36 O ( 0.000000, 0.000000, -0.009299) 37 O ( 0.000000, 0.000000, 0.073134) 38 O ( 0.000000, 0.000000, 0.000358) 39 O ( 0.000000, 0.000000, 0.000473) 40 O ( 0.000000, 0.000000, -0.160591) 41 O ( 0.000000, 0.000000, -0.000696) 42 O ( 0.000000, 0.000000, -0.000090) 43 O ( 0.000000, 0.000000, 0.162191) 44 O ( 0.000000, 0.000000, 0.159658) 45 O ( 0.000000, 0.000000, 0.159791) 46 Ru ( 0.000000, 0.000000, -0.166295) 47 Ru ( 0.000000, 0.000000, 0.644171) 48 Ru ( 0.000000, 0.000000, -0.084935) 49 Ru ( 0.000000, 0.000000, 0.027229) 50 Ru ( 0.000000, 0.000000, -0.086041) 51 Ru ( 0.000000, 0.000000, -0.091227) 52 Ru ( 0.000000, 0.000000, -0.015479) 53 Ru ( 0.000000, 0.000000, -0.224113) 54 Ru ( 0.000000, 0.000000, -0.244459) 55 Ru ( 0.000000, 0.000000, 0.631119) 56 Ru ( 0.000000, 0.000000, -0.081731) 57 Ru ( 0.000000, 0.000000, -0.034717) 58 Ru ( 0.000000, 0.000000, 0.172624) 59 Ru ( 0.000000, 0.000000, -0.040610) 60 Ru ( 0.000000, 0.000000, -1.065728) 61 Ru ( 0.000000, 0.000000, -0.246709) 62 Ru ( 0.000000, 0.000000, 0.644504) 63 Ru ( 0.000000, 0.000000, -0.082632) 64 Ru ( 0.000000, 0.000000, 0.026874) 65 Ru ( 0.000000, 0.000000, 0.174448) 66 Ru ( 0.000000, 0.000000, -0.091818) 67 Ru ( 0.000000, 0.000000, -0.233670) 68 O ( 0.000000, 0.000000, -0.026861) 69 Ni ( 0.000000, 0.000000, 1.180411) 70 Ni ( 0.000000, 0.000000, 1.173144) 71 O ( 0.000000, 0.000000, -0.000532) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.168230 Potential: -537.559544 External: +0.000000 XC: -379.970513 Entropy (-ST): -0.336295 Local: +22.840903 -------------------------- Free energy: -510.857219 Extrapolated: -510.689071 Dipole-layer corrected work functions: 5.626070, 6.079397 eV Spin contamination: 3.849688 electrons Fermi level: -5.85273 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03779 0.32530 -5.83494 0.13732 0 335 -5.93425 0.27874 -5.80677 0.09504 0 336 -5.89242 0.22955 -5.79716 0.08253 0 337 -5.84974 0.16168 -5.73051 0.02661 1 334 -5.97991 0.30905 -5.86698 0.19026 1 335 -5.95614 0.29592 -5.81432 0.10562 1 336 -5.90912 0.25181 -5.75955 0.04476 1 337 -5.83065 0.13045 -5.74775 0.03637 No gap Forces in eV/Ang: 0 O 0.00012 -0.00085 -0.32437 1 O 0.00020 0.00158 0.39164 2 O -0.48851 0.00232 -0.67929 3 O 0.48851 0.00220 -0.67936 4 O 0.00006 0.01160 0.00861 5 O -0.00074 -0.00373 0.28593 6 O 0.02427 0.02302 -0.09051 7 O -0.02410 0.02334 -0.09070 8 O -0.00575 -0.02299 -0.10099 9 O -0.00059 -0.00833 -0.00577 10 O 0.01896 -0.01837 -0.01088 11 O -0.01883 -0.01812 -0.00878 12 O 0.00653 0.00833 0.00298 13 O -0.00001 -0.01260 -0.30982 14 O -0.00021 0.03660 0.37267 15 O -0.47336 -0.00001 -0.68188 16 O 0.47330 -0.00011 -0.68184 17 O -0.00030 0.01265 -0.04568 18 O 0.00043 0.05565 0.30286 19 O -0.06040 -0.00232 -0.03195 20 O 0.06018 -0.00266 -0.03193 21 O -0.00736 -0.03359 0.01502 22 O 0.00175 0.06219 0.02143 23 O -0.01424 0.00953 0.00100 24 O 0.01026 0.00676 -0.00060 25 O 0.00207 0.04481 0.00966 26 O -0.08069 0.05070 0.05415 27 O 0.14490 0.02262 0.08225 28 O -0.00008 0.00855 -0.31121 29 O -0.00003 -0.03462 0.37322 30 O -0.48825 -0.00214 -0.67927 31 O 0.48832 -0.00214 -0.67923 32 O 0.00075 -0.01292 -0.03463 33 O 0.00040 -0.08468 0.30518 34 O 0.02498 -0.02849 -0.09360 35 O -0.02522 -0.02877 -0.09424 36 O -0.01244 0.02336 -0.01507 37 O 0.00129 -0.04850 0.02631 38 O 0.02757 0.02454 0.00906 39 O -0.02767 0.02819 0.00693 40 O -0.01224 -0.05995 -0.03080 41 O -0.01998 -0.03335 0.02503 42 O -0.00586 0.03187 0.01748 43 O -0.00000 0.00059 1.63333 44 O -0.00006 -0.00147 1.64778 45 O -0.00010 0.00323 1.64742 46 Ru 0.00004 -0.00040 1.67733 47 Ru 0.00008 0.00322 -2.52736 48 Ru -0.00089 -0.00787 0.21572 49 Ru -0.00023 -0.00452 -0.34524 50 Ru 0.00217 -0.01629 0.11807 51 Ru 0.00057 -0.07622 0.02608 52 Ru 0.01641 -0.04548 -0.17616 53 Ru 0.00796 -0.05114 0.05236 54 Ru 0.00015 -0.01120 1.66427 55 Ru 0.00012 -0.00030 -2.47930 56 Ru 0.00026 -0.08976 0.45541 57 Ru -0.00015 0.00452 -0.35274 58 Ru -0.00075 -0.01800 0.00165 59 Ru 0.00141 -0.02990 -0.02629 60 Ru -0.03017 0.03087 0.07716 61 Ru 0.00016 0.01142 1.66405 62 Ru -0.00015 -0.00392 -2.52727 63 Ru -0.00043 0.07589 0.45335 64 Ru 0.00052 0.00814 -0.34354 65 Ru 0.00324 -0.00460 -0.03202 66 Ru -0.00078 0.07884 0.02466 67 Ru 0.01500 0.05197 0.04866 68 O 0.00821 -0.00358 0.11237 69 Ni 0.00163 -0.03394 -0.00881 70 Ni -0.01249 0.02688 -0.01783 71 O -0.02573 0.00496 0.01829 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197419 -0.002782 20.146545 ( 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 -0.000278 -0.005523 23.422212 ( 0.0000, 0.0000, 0.0000) 9 O 3.197247 -0.003459 22.814342 ( 0.0000, 0.0000, 0.0000) 10 O 1.243192 1.532670 21.423097 ( 0.0000, 0.0000, 0.0000) 11 O 5.151577 1.532399 21.423139 ( 0.0000, 0.0000, 0.0000) 12 O 4.455514 1.535986 24.815735 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197619 3.095580 20.177915 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001804 3.078705 23.362526 ( 0.0000, 0.0000, 0.0000) 22 O 3.197804 3.076905 22.602460 ( 0.0000, 0.0000, 0.0000) 23 O 1.240777 4.656792 21.421796 ( 0.0000, 0.0000, 0.0000) 24 O 5.154228 4.656899 21.421441 ( 0.0000, 0.0000, 0.0000) 25 O -0.005022 3.148783 25.897922 ( 0.0000, 0.0000, 0.0000) 26 O 4.455841 4.649845 24.703263 ( 0.0000, 0.0000, 0.0000) 27 O 1.933764 4.650221 24.700058 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197434 6.225150 20.178177 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001688 6.226402 23.360133 ( 0.0000, 0.0000, 0.0000) 37 O 3.197988 6.243223 22.602459 ( 0.0000, 0.0000, 0.0000) 38 O 1.242197 7.787394 21.422472 ( 0.0000, 0.0000, 0.0000) 39 O 5.152666 7.787517 21.422401 ( 0.0000, 0.0000, 0.0000) 40 O -0.003824 6.152807 25.898279 ( 0.0000, 0.0000, 0.0000) 41 O 4.461515 7.775057 24.804984 ( 0.0000, 0.0000, 0.0000) 42 O 1.932956 7.760814 24.802624 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000310 -0.002928 21.419323 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197131 1.498096 21.475602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193485 -0.008892 25.004880 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002744 1.604892 24.620926 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000380 3.089100 21.416572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197454 4.660186 21.428804 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001981 4.651865 24.831070 ( 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 -0.000343 6.228137 21.415390 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197320 7.822205 21.475467 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000016 7.701244 24.615699 ( 0.0000, 0.0000, 0.0000) 68 O 3.177312 -0.020110 26.707466 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197302 6.190497 24.564628 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195720 3.116184 24.566965 ( 0.0000, 0.0000, 1.1000) 71 O 1.932316 1.539834 24.806028 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:11:03 -2.85 +inf -510.708731 3 1 +2.3389 iter: 2 15:12:02 -3.73 -3.09 -510.694649 3 1 +2.2988 iter: 3 15:13:01 -4.37 -3.38 -510.696793 2 1 +2.3283 iter: 4 15:14:00 -4.76 -3.29 -510.693363 2 1 +2.2824 iter: 5 15:14:58 -4.83 -3.44 -510.691691 2 1 +2.2814 iter: 6 15:15:57 -5.19 -3.67 -510.691494 2 1 +2.2675 iter: 7 15:16:55 -5.48 -3.73 -510.691621 2 1 +2.2588 iter: 8 15:17:53 -6.20 -3.68 -510.691446 2 1 +2.2561 iter: 9 15:18:51 -6.25 -3.80 -510.691498 2 1 +2.2601 iter: 10 15:19:50 -6.31 -3.86 -510.691470 2 1 +2.2594 iter: 11 15:20:49 -6.34 -3.90 -510.691534 2 1 +2.2646 iter: 12 15:21:48 -6.06 -3.91 -510.691434 2 1 +2.2583 iter: 13 15:22:46 -5.80 -3.96 -510.691422 2 1 +2.2645 iter: 14 15:23:44 -5.94 -4.13 -510.691388 2 1 +2.2624 iter: 15 15:24:43 -6.33 -4.22 -510.691423 2 1 +2.2628 Converged after 15 iterations. Dipole moment: (-56.194034, -41.053582, -0.149915) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.261115) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003469) 1 O ( 0.000000, 0.000000, 0.031794) 2 O ( 0.000000, 0.000000, -0.015946) 3 O ( 0.000000, 0.000000, -0.015945) 4 O ( 0.000000, 0.000000, -0.030290) 5 O ( 0.000000, 0.000000, 0.001910) 6 O ( 0.000000, 0.000000, 0.000422) 7 O ( 0.000000, 0.000000, 0.000396) 8 O ( 0.000000, 0.000000, -0.008307) 9 O ( 0.000000, 0.000000, -0.012162) 10 O ( 0.000000, 0.000000, 0.000423) 11 O ( 0.000000, 0.000000, 0.000509) 12 O ( 0.000000, 0.000000, -0.001169) 13 O ( 0.000000, 0.000000, -0.005807) 14 O ( 0.000000, 0.000000, 0.029141) 15 O ( 0.000000, 0.000000, -0.019125) 16 O ( 0.000000, 0.000000, -0.019115) 17 O ( 0.000000, 0.000000, -0.009546) 18 O ( 0.000000, 0.000000, 0.002965) 19 O ( 0.000000, 0.000000, -0.001919) 20 O ( 0.000000, 0.000000, -0.001947) 21 O ( 0.000000, 0.000000, -0.008762) 22 O ( 0.000000, 0.000000, 0.072869) 23 O ( 0.000000, 0.000000, 0.003701) 24 O ( 0.000000, 0.000000, 0.003623) 25 O ( 0.000000, 0.000000, -0.157726) 26 O ( 0.000000, 0.000000, 0.063870) 27 O ( 0.000000, 0.000000, 0.061826) 28 O ( 0.000000, 0.000000, -0.006105) 29 O ( 0.000000, 0.000000, 0.029123) 30 O ( 0.000000, 0.000000, -0.016045) 31 O ( 0.000000, 0.000000, -0.016041) 32 O ( 0.000000, 0.000000, -0.009485) 33 O ( 0.000000, 0.000000, 0.002880) 34 O ( 0.000000, 0.000000, 0.000385) 35 O ( 0.000000, 0.000000, 0.000383) 36 O ( 0.000000, 0.000000, -0.009019) 37 O ( 0.000000, 0.000000, 0.072963) 38 O ( 0.000000, 0.000000, 0.000415) 39 O ( 0.000000, 0.000000, 0.000511) 40 O ( 0.000000, 0.000000, -0.160469) 41 O ( 0.000000, 0.000000, -0.001650) 42 O ( 0.000000, 0.000000, -0.001159) 43 O ( 0.000000, 0.000000, 0.163069) 44 O ( 0.000000, 0.000000, 0.160229) 45 O ( 0.000000, 0.000000, 0.160401) 46 Ru ( 0.000000, 0.000000, -0.181067) 47 Ru ( 0.000000, 0.000000, 0.647396) 48 Ru ( 0.000000, 0.000000, -0.088393) 49 Ru ( 0.000000, 0.000000, 0.029778) 50 Ru ( 0.000000, 0.000000, -0.083966) 51 Ru ( 0.000000, 0.000000, -0.085065) 52 Ru ( 0.000000, 0.000000, -0.014738) 53 Ru ( 0.000000, 0.000000, -0.225771) 54 Ru ( 0.000000, 0.000000, -0.258074) 55 Ru ( 0.000000, 0.000000, 0.636230) 56 Ru ( 0.000000, 0.000000, -0.082591) 57 Ru ( 0.000000, 0.000000, -0.033708) 58 Ru ( 0.000000, 0.000000, 0.173655) 59 Ru ( 0.000000, 0.000000, -0.044132) 60 Ru ( 0.000000, 0.000000, -1.074286) 61 Ru ( 0.000000, 0.000000, -0.260360) 62 Ru ( 0.000000, 0.000000, 0.647941) 63 Ru ( 0.000000, 0.000000, -0.083308) 64 Ru ( 0.000000, 0.000000, 0.028921) 65 Ru ( 0.000000, 0.000000, 0.175122) 66 Ru ( 0.000000, 0.000000, -0.085193) 67 Ru ( 0.000000, 0.000000, -0.237311) 68 O ( 0.000000, 0.000000, -0.026046) 69 Ni ( 0.000000, 0.000000, 1.172841) 70 Ni ( 0.000000, 0.000000, 1.168602) 71 O ( 0.000000, 0.000000, -0.001306) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.262497 Potential: -537.599146 External: +0.000000 XC: -380.003092 Entropy (-ST): -0.336401 Local: +22.816518 -------------------------- Free energy: -510.859623 Extrapolated: -510.691423 Dipole-layer corrected work functions: 5.626446, 6.081275 eV Spin contamination: 3.909433 electrons Fermi level: -5.85386 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03759 0.32509 -5.83916 0.14234 0 335 -5.93471 0.27813 -5.81057 0.09871 0 336 -5.89442 0.23078 -5.79738 0.08141 0 337 -5.85045 0.16099 -5.72844 0.02509 1 334 -5.97993 0.30854 -5.87028 0.19380 1 335 -5.95597 0.29505 -5.81313 0.10230 1 336 -5.90927 0.25060 -5.76575 0.04884 1 337 -5.82915 0.12630 -5.75282 0.03901 No gap Forces in eV/Ang: 0 O 0.00010 -0.00059 -0.32576 1 O 0.00017 0.00153 0.39334 2 O -0.48730 0.00236 -0.67865 3 O 0.48732 0.00227 -0.67869 4 O -0.00033 0.00437 -0.00192 5 O -0.00043 -0.00522 0.30498 6 O 0.02452 0.02219 -0.09350 7 O -0.02439 0.02228 -0.09392 8 O -0.00548 0.00077 -0.02459 9 O 0.00033 0.00556 0.01722 10 O -0.00004 0.00806 0.00021 11 O -0.00010 0.00860 -0.00043 12 O -0.00647 0.00371 0.00228 13 O -0.00001 -0.01207 -0.30717 14 O -0.00011 0.03634 0.37463 15 O -0.47175 0.00007 -0.68187 16 O 0.47175 -0.00002 -0.68184 17 O -0.00015 0.00106 0.00370 18 O 0.00054 0.05768 0.30537 19 O -0.05710 -0.00151 -0.03857 20 O 0.05680 -0.00164 -0.03896 21 O 0.00028 -0.00473 0.01454 22 O -0.00169 0.01637 -0.01445 23 O 0.00247 0.00513 0.00397 24 O -0.00485 0.00461 0.00126 25 O -0.00670 -0.04825 0.02723 26 O -0.00139 0.02909 0.00311 27 O 0.01222 0.03830 0.00401 28 O -0.00005 0.00804 -0.30754 29 O 0.00003 -0.03465 0.37406 30 O -0.48721 -0.00230 -0.67885 31 O 0.48726 -0.00231 -0.67881 32 O 0.00050 -0.00064 0.00703 33 O 0.00009 -0.07981 0.29866 34 O 0.02436 -0.02656 -0.09356 35 O -0.02454 -0.02674 -0.09417 36 O 0.00004 0.00562 0.00767 37 O -0.00132 -0.01718 -0.01510 38 O 0.00131 -0.00036 0.00353 39 O -0.00161 0.00018 0.00274 40 O -0.00047 0.03716 0.01590 41 O -0.00359 -0.00901 0.01198 42 O -0.00672 0.01317 0.00891 43 O 0.00003 0.00052 1.63314 44 O -0.00004 -0.00137 1.64672 45 O -0.00007 0.00280 1.64643 46 Ru 0.00002 -0.00026 1.66992 47 Ru -0.00000 0.00894 -2.52768 48 Ru -0.00075 -0.00730 0.23795 49 Ru -0.00024 -0.00835 -0.33931 50 Ru 0.00174 -0.00346 0.02068 51 Ru -0.00036 0.01302 0.01728 52 Ru 0.01055 -0.01076 -0.08090 53 Ru 0.00175 -0.02491 0.00228 54 Ru 0.00010 -0.01305 1.65574 55 Ru 0.00000 -0.00014 -2.48025 56 Ru 0.00027 -0.08927 0.44086 57 Ru 0.00005 0.00296 -0.35339 58 Ru 0.00086 -0.02880 0.00607 59 Ru 0.00010 -0.00294 -0.00029 60 Ru 0.00278 0.00623 -0.03596 61 Ru 0.00013 0.01316 1.65555 62 Ru -0.00013 -0.00986 -2.52782 63 Ru -0.00032 0.07757 0.44295 64 Ru 0.00034 0.01295 -0.33921 65 Ru 0.00078 0.02005 0.00242 66 Ru 0.00024 -0.01739 0.00693 67 Ru 0.00330 -0.01065 0.01277 68 O 0.01156 0.00386 0.06508 69 Ni -0.00545 0.00631 -0.01910 70 Ni -0.00455 -0.01251 -0.02051 71 O -0.00044 0.00299 0.00061 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197419 -0.002680 20.146733 ( 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 -0.000413 -0.005434 23.421526 ( 0.0000, 0.0000, 0.0000) 9 O 3.197258 -0.003390 22.814259 ( 0.0000, 0.0000, 0.0000) 10 O 1.243212 1.532826 21.423170 ( 0.0000, 0.0000, 0.0000) 11 O 5.151545 1.532573 21.423189 ( 0.0000, 0.0000, 0.0000) 12 O 4.455450 1.536195 24.815390 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197603 3.095733 20.177832 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001762 3.078870 23.362640 ( 0.0000, 0.0000, 0.0000) 22 O 3.197757 3.077406 22.602760 ( 0.0000, 0.0000, 0.0000) 23 O 1.240743 4.656934 21.421991 ( 0.0000, 0.0000, 0.0000) 24 O 5.154212 4.657028 21.421575 ( 0.0000, 0.0000, 0.0000) 25 O -0.004954 3.148531 25.896563 ( 0.0000, 0.0000, 0.0000) 26 O 4.455289 4.650707 24.704365 ( 0.0000, 0.0000, 0.0000) 27 O 1.934732 4.651133 24.701478 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197434 6.225129 20.178095 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001666 6.226794 23.360074 ( 0.0000, 0.0000, 0.0000) 37 O 3.197939 6.242881 22.602793 ( 0.0000, 0.0000, 0.0000) 38 O 1.242293 7.787475 21.422598 ( 0.0000, 0.0000, 0.0000) 39 O 5.152548 7.787604 21.422502 ( 0.0000, 0.0000, 0.0000) 40 O -0.003837 6.153642 25.897320 ( 0.0000, 0.0000, 0.0000) 41 O 4.461302 7.774868 24.805093 ( 0.0000, 0.0000, 0.0000) 42 O 1.932871 7.761316 24.802658 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000299 -0.002908 21.419434 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197121 1.498364 21.475912 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193635 -0.008839 25.004381 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002738 1.604375 24.621038 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000377 3.089031 21.416843 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197442 4.660170 21.428904 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001890 4.652328 24.829728 ( 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 -0.000348 6.228311 21.415569 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197322 7.821925 21.475668 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000054 7.701601 24.616063 ( 0.0000, 0.0000, 0.0000) 68 O 3.177701 -0.019888 26.707396 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197207 6.190761 24.564667 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195698 3.116370 24.566891 ( 0.0000, 0.0000, 1.1000) 71 O 1.932382 1.539956 24.805934 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:26:54 -3.65 +inf -511.225472 3 1 +2.0736 iter: 2 15:27:52 -2.63 -2.24 -516.066800 3 1 +1.8490 iter: 3 15:28:51 -2.90 -1.73 -510.691888 3 1 +2.2353 iter: 4 15:29:50 -3.68 -3.20 -510.693745 3 1 +2.2953 iter: 5 15:30:48 -3.96 -3.41 -510.693918 3 1 +2.3428 iter: 6 15:31:47 -4.85 -3.54 -510.695117 2 1 +2.3729 iter: 7 15:32:45 -4.79 -3.48 -510.691388 3 1 +2.3258 iter: 8 15:33:44 -5.53 -3.76 -510.691250 2 1 +2.3295 iter: 9 15:34:42 -5.65 -3.90 -510.691109 2 1 +2.3194 iter: 10 15:35:40 -5.81 -4.02 -510.691132 2 1 +2.3104 iter: 11 15:36:39 -6.23 -4.17 -510.691255 2 1 +2.2987 Converged after 11 iterations. Dipole moment: (-56.197951, -41.098805, -0.148865) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.308768) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002756) 1 O ( 0.000000, 0.000000, 0.032069) 2 O ( 0.000000, 0.000000, -0.014788) 3 O ( 0.000000, 0.000000, -0.014788) 4 O ( 0.000000, 0.000000, -0.030161) 5 O ( 0.000000, 0.000000, 0.001573) 6 O ( 0.000000, 0.000000, 0.000495) 7 O ( 0.000000, 0.000000, 0.000470) 8 O ( 0.000000, 0.000000, -0.008315) 9 O ( 0.000000, 0.000000, -0.012013) 10 O ( 0.000000, 0.000000, 0.000464) 11 O ( 0.000000, 0.000000, 0.000553) 12 O ( 0.000000, 0.000000, -0.001139) 13 O ( 0.000000, 0.000000, -0.004960) 14 O ( 0.000000, 0.000000, 0.029232) 15 O ( 0.000000, 0.000000, -0.017888) 16 O ( 0.000000, 0.000000, -0.017879) 17 O ( 0.000000, 0.000000, -0.009514) 18 O ( 0.000000, 0.000000, 0.002632) 19 O ( 0.000000, 0.000000, -0.001813) 20 O ( 0.000000, 0.000000, -0.001842) 21 O ( 0.000000, 0.000000, -0.008253) 22 O ( 0.000000, 0.000000, 0.072698) 23 O ( 0.000000, 0.000000, 0.003549) 24 O ( 0.000000, 0.000000, 0.003472) 25 O ( 0.000000, 0.000000, -0.158188) 26 O ( 0.000000, 0.000000, 0.062706) 27 O ( 0.000000, 0.000000, 0.060772) 28 O ( 0.000000, 0.000000, -0.005267) 29 O ( 0.000000, 0.000000, 0.029225) 30 O ( 0.000000, 0.000000, -0.014890) 31 O ( 0.000000, 0.000000, -0.014886) 32 O ( 0.000000, 0.000000, -0.009459) 33 O ( 0.000000, 0.000000, 0.002530) 34 O ( 0.000000, 0.000000, 0.000456) 35 O ( 0.000000, 0.000000, 0.000455) 36 O ( 0.000000, 0.000000, -0.008597) 37 O ( 0.000000, 0.000000, 0.072841) 38 O ( 0.000000, 0.000000, 0.000444) 39 O ( 0.000000, 0.000000, 0.000541) 40 O ( 0.000000, 0.000000, -0.160552) 41 O ( 0.000000, 0.000000, -0.001622) 42 O ( 0.000000, 0.000000, -0.001170) 43 O ( 0.000000, 0.000000, 0.163119) 44 O ( 0.000000, 0.000000, 0.159787) 45 O ( 0.000000, 0.000000, 0.159944) 46 Ru ( 0.000000, 0.000000, -0.169398) 47 Ru ( 0.000000, 0.000000, 0.645832) 48 Ru ( 0.000000, 0.000000, -0.087788) 49 Ru ( 0.000000, 0.000000, 0.028769) 50 Ru ( 0.000000, 0.000000, -0.082848) 51 Ru ( 0.000000, 0.000000, -0.082915) 52 Ru ( 0.000000, 0.000000, -0.015392) 53 Ru ( 0.000000, 0.000000, -0.223616) 54 Ru ( 0.000000, 0.000000, -0.241474) 55 Ru ( 0.000000, 0.000000, 0.627295) 56 Ru ( 0.000000, 0.000000, -0.081141) 57 Ru ( 0.000000, 0.000000, -0.032726) 58 Ru ( 0.000000, 0.000000, 0.171913) 59 Ru ( 0.000000, 0.000000, -0.045056) 60 Ru ( 0.000000, 0.000000, -1.073680) 61 Ru ( 0.000000, 0.000000, -0.243923) 62 Ru ( 0.000000, 0.000000, 0.646621) 63 Ru ( 0.000000, 0.000000, -0.081901) 64 Ru ( 0.000000, 0.000000, 0.027824) 65 Ru ( 0.000000, 0.000000, 0.173462) 66 Ru ( 0.000000, 0.000000, -0.082847) 67 Ru ( 0.000000, 0.000000, -0.234978) 68 O ( 0.000000, 0.000000, -0.026004) 69 Ni ( 0.000000, 0.000000, 1.170972) 70 Ni ( 0.000000, 0.000000, 1.167916) 71 O ( 0.000000, 0.000000, -0.001264) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.255976 Potential: -537.619345 External: +0.000000 XC: -379.983296 Entropy (-ST): -0.337049 Local: +22.823935 -------------------------- Free energy: -510.859780 Extrapolated: -510.691255 Dipole-layer corrected work functions: 5.630400, 6.082044 eV Spin contamination: 3.836379 electrons Fermi level: -5.85622 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04049 0.32518 -5.84090 0.14133 0 335 -5.93765 0.27866 -5.80850 0.09267 0 336 -5.89728 0.23149 -5.79969 0.08135 0 337 -5.85287 0.16109 -5.73127 0.02531 1 334 -5.98298 0.30886 -5.86977 0.18911 1 335 -5.95936 0.29574 -5.81504 0.10166 1 336 -5.91266 0.25187 -5.77209 0.05225 1 337 -5.83345 0.12935 -5.75462 0.03863 No gap Forces in eV/Ang: 0 O 0.00008 -0.00054 -0.33131 1 O 0.00017 0.00129 0.39834 2 O -0.49386 0.00144 -0.68395 3 O 0.49388 0.00135 -0.68400 4 O -0.00009 0.00660 0.00777 5 O -0.00039 -0.00472 0.29641 6 O 0.02399 0.02184 -0.09602 7 O -0.02386 0.02200 -0.09642 8 O -0.00618 0.00501 -0.05895 9 O 0.00002 0.00480 0.02205 10 O -0.00138 0.00664 -0.00189 11 O 0.00120 0.00748 -0.00169 12 O -0.00323 0.00596 -0.00966 13 O 0.00002 -0.01232 -0.31388 14 O -0.00012 0.03617 0.37550 15 O -0.47826 0.00010 -0.68595 16 O 0.47827 0.00002 -0.68591 17 O -0.00050 0.00745 -0.00793 18 O 0.00050 0.05908 0.30286 19 O -0.05978 -0.00175 -0.03891 20 O 0.05948 -0.00195 -0.03922 21 O -0.00214 0.01034 0.01976 22 O -0.00047 0.03011 -0.00560 23 O 0.00259 0.00834 -0.00340 24 O -0.00603 0.00730 -0.00535 25 O -0.00304 -0.05323 -0.00334 26 O -0.03250 0.04079 0.04782 27 O 0.05281 0.04931 0.05041 28 O -0.00003 0.00828 -0.31518 29 O 0.00001 -0.03450 0.37534 30 O -0.49367 -0.00143 -0.68412 31 O 0.49372 -0.00143 -0.68409 32 O 0.00035 -0.00104 -0.00476 33 O 0.00028 -0.08247 0.29838 34 O 0.02373 -0.02629 -0.09662 35 O -0.02391 -0.02646 -0.09729 36 O -0.00450 -0.00389 0.01684 37 O -0.00014 -0.02442 -0.00896 38 O 0.00334 0.00543 0.00500 39 O -0.00426 0.00637 0.00369 40 O -0.00221 0.05292 -0.01259 41 O -0.01592 -0.02548 0.00212 42 O -0.00342 0.01998 0.00007 43 O 0.00003 0.00030 1.61992 44 O -0.00005 -0.00203 1.63756 45 O -0.00007 0.00360 1.63698 46 Ru 0.00002 -0.00012 1.66935 47 Ru -0.00000 0.00734 -2.52996 48 Ru -0.00071 -0.00619 0.23557 49 Ru -0.00023 -0.00894 -0.34493 50 Ru 0.00031 -0.00464 0.03692 51 Ru 0.00061 -0.02174 -0.00973 52 Ru -0.00130 -0.02062 -0.08367 53 Ru 0.00400 0.00303 0.00705 54 Ru 0.00011 -0.00947 1.65419 55 Ru 0.00000 -0.00034 -2.48261 56 Ru 0.00016 -0.08655 0.44215 57 Ru -0.00001 0.00169 -0.35628 58 Ru -0.00062 -0.01980 -0.01611 59 Ru 0.00132 -0.00466 -0.01787 60 Ru -0.01236 0.00594 0.01109 61 Ru 0.00013 0.00940 1.65385 62 Ru -0.00014 -0.00797 -2.53018 63 Ru -0.00033 0.07573 0.44403 64 Ru 0.00029 0.01497 -0.34578 65 Ru 0.00068 0.00827 -0.02392 66 Ru 0.00013 0.02042 -0.00879 67 Ru 0.00640 -0.02043 0.01086 68 O 0.01327 0.00303 0.06923 69 Ni 0.00097 -0.00736 0.00315 70 Ni -0.00433 0.00374 0.00004 71 O -0.00595 0.00347 -0.00442 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197418 -0.002619 20.146915 ( 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 -0.000610 -0.005478 23.420073 ( 0.0000, 0.0000, 0.0000) 9 O 3.197221 -0.003192 22.814951 ( 0.0000, 0.0000, 0.0000) 10 O 1.243151 1.533245 21.423410 ( 0.0000, 0.0000, 0.0000) 11 O 5.151595 1.533000 21.423407 ( 0.0000, 0.0000, 0.0000) 12 O 4.455131 1.536503 24.815097 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197603 3.095844 20.177748 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001807 3.079251 23.363163 ( 0.0000, 0.0000, 0.0000) 22 O 3.197714 3.078326 22.602787 ( 0.0000, 0.0000, 0.0000) 23 O 1.240840 4.657184 21.422085 ( 0.0000, 0.0000, 0.0000) 24 O 5.153995 4.657250 21.421548 ( 0.0000, 0.0000, 0.0000) 25 O -0.005245 3.146565 25.896126 ( 0.0000, 0.0000, 0.0000) 26 O 4.454588 4.652451 24.705209 ( 0.0000, 0.0000, 0.0000) 27 O 1.936209 4.653341 24.702387 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197465 6.225176 20.178078 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001844 6.226351 23.360352 ( 0.0000, 0.0000, 0.0000) 37 O 3.197934 6.242139 22.603013 ( 0.0000, 0.0000, 0.0000) 38 O 1.242327 7.787489 21.423041 ( 0.0000, 0.0000, 0.0000) 39 O 5.152501 7.787666 21.422905 ( 0.0000, 0.0000, 0.0000) 40 O -0.003872 6.155342 25.896421 ( 0.0000, 0.0000, 0.0000) 41 O 4.460803 7.773596 24.805320 ( 0.0000, 0.0000, 0.0000) 42 O 1.932684 7.761546 24.802720 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000232 -0.002982 21.419909 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197109 1.498504 21.476308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193679 -0.009349 25.002569 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002892 1.603229 24.621470 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000381 3.088720 21.417317 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197457 4.659996 21.428728 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001968 4.651983 24.829474 ( 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 -0.000355 6.228410 21.416133 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197361 7.821480 21.475847 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000018 7.700880 24.617023 ( 0.0000, 0.0000, 0.0000) 68 O 3.178321 -0.019771 26.708085 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197105 6.190800 24.564554 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195512 3.116148 24.566429 ( 0.0000, 0.0000, 1.1000) 71 O 1.932294 1.540218 24.805605 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:38:51 -3.33 +inf -511.753788 3 1 +1.4901 iter: 2 15:39:49 -2.38 -2.10 -522.168937 3 1 +2.5607 iter: 3 15:40:48 -2.57 -1.55 -510.720919 3 1 +2.1603 iter: 4 15:41:46 -3.56 -2.78 -510.688217 2 1 +2.3500 iter: 5 15:42:45 -4.13 -3.07 -510.676110 3 1 +2.3337 iter: 6 15:43:43 -4.30 -3.30 -510.681237 3 1 +2.3757 iter: 7 15:44:41 -4.10 -3.56 -510.691291 2 1 +2.4361 iter: 8 15:45:39 -4.66 -3.66 -510.691229 2 1 +2.4293 iter: 9 15:46:38 -4.86 -3.69 -510.691504 2 1 +2.4298 iter: 10 15:47:36 -5.36 -3.76 -510.690925 2 1 +2.4110 iter: 11 15:48:35 -5.81 -3.83 -510.690830 2 1 +2.4066 iter: 12 15:49:33 -6.01 -3.89 -510.690842 2 1 +2.3876 iter: 13 15:50:32 -5.98 -3.92 -510.690927 2 1 +2.3841 iter: 14 15:51:30 -6.49 -4.01 -510.690829 2 1 +2.3762 Converged after 14 iterations. Dipole moment: (-56.149484, -41.096923, -0.152294) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.389324) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001835) 1 O ( 0.000000, 0.000000, 0.032186) 2 O ( 0.000000, 0.000000, -0.012557) 3 O ( 0.000000, 0.000000, -0.012557) 4 O ( 0.000000, 0.000000, -0.030122) 5 O ( 0.000000, 0.000000, 0.000820) 6 O ( 0.000000, 0.000000, 0.000649) 7 O ( 0.000000, 0.000000, 0.000627) 8 O ( 0.000000, 0.000000, -0.007980) 9 O ( 0.000000, 0.000000, -0.012287) 10 O ( 0.000000, 0.000000, 0.000613) 11 O ( 0.000000, 0.000000, 0.000711) 12 O ( 0.000000, 0.000000, -0.001536) 13 O ( 0.000000, 0.000000, -0.003638) 14 O ( 0.000000, 0.000000, 0.029471) 15 O ( 0.000000, 0.000000, -0.015435) 16 O ( 0.000000, 0.000000, -0.015424) 17 O ( 0.000000, 0.000000, -0.009454) 18 O ( 0.000000, 0.000000, 0.002058) 19 O ( 0.000000, 0.000000, -0.001722) 20 O ( 0.000000, 0.000000, -0.001753) 21 O ( 0.000000, 0.000000, -0.008043) 22 O ( 0.000000, 0.000000, 0.072574) 23 O ( 0.000000, 0.000000, 0.003627) 24 O ( 0.000000, 0.000000, 0.003551) 25 O ( 0.000000, 0.000000, -0.157809) 26 O ( 0.000000, 0.000000, 0.061823) 27 O ( 0.000000, 0.000000, 0.060359) 28 O ( 0.000000, 0.000000, -0.003920) 29 O ( 0.000000, 0.000000, 0.029456) 30 O ( 0.000000, 0.000000, -0.012640) 31 O ( 0.000000, 0.000000, -0.012637) 32 O ( 0.000000, 0.000000, -0.009376) 33 O ( 0.000000, 0.000000, 0.001902) 34 O ( 0.000000, 0.000000, 0.000614) 35 O ( 0.000000, 0.000000, 0.000613) 36 O ( 0.000000, 0.000000, -0.008123) 37 O ( 0.000000, 0.000000, 0.072784) 38 O ( 0.000000, 0.000000, 0.000558) 39 O ( 0.000000, 0.000000, 0.000651) 40 O ( 0.000000, 0.000000, -0.159505) 41 O ( 0.000000, 0.000000, -0.001962) 42 O ( 0.000000, 0.000000, -0.001607) 43 O ( 0.000000, 0.000000, 0.161357) 44 O ( 0.000000, 0.000000, 0.158569) 45 O ( 0.000000, 0.000000, 0.158636) 46 Ru ( 0.000000, 0.000000, -0.142371) 47 Ru ( 0.000000, 0.000000, 0.638227) 48 Ru ( 0.000000, 0.000000, -0.082643) 49 Ru ( 0.000000, 0.000000, 0.024043) 50 Ru ( 0.000000, 0.000000, -0.077906) 51 Ru ( 0.000000, 0.000000, -0.087102) 52 Ru ( 0.000000, 0.000000, -0.014582) 53 Ru ( 0.000000, 0.000000, -0.227891) 54 Ru ( 0.000000, 0.000000, -0.209989) 55 Ru ( 0.000000, 0.000000, 0.620904) 56 Ru ( 0.000000, 0.000000, -0.076396) 57 Ru ( 0.000000, 0.000000, -0.037091) 58 Ru ( 0.000000, 0.000000, 0.173696) 59 Ru ( 0.000000, 0.000000, -0.043106) 60 Ru ( 0.000000, 0.000000, -1.075017) 61 Ru ( 0.000000, 0.000000, -0.211905) 62 Ru ( 0.000000, 0.000000, 0.638609) 63 Ru ( 0.000000, 0.000000, -0.077202) 64 Ru ( 0.000000, 0.000000, 0.023250) 65 Ru ( 0.000000, 0.000000, 0.174617) 66 Ru ( 0.000000, 0.000000, -0.086151) 67 Ru ( 0.000000, 0.000000, -0.235169) 68 O ( 0.000000, 0.000000, -0.025423) 69 Ni ( 0.000000, 0.000000, 1.166406) 70 Ni ( 0.000000, 0.000000, 1.165381) 71 O ( 0.000000, 0.000000, -0.001624) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.953800 Potential: -537.400387 External: +0.000000 XC: -379.904235 Entropy (-ST): -0.337752 Local: +22.828868 -------------------------- Free energy: -510.859705 Extrapolated: -510.690829 Dipole-layer corrected work functions: 5.628457, 6.090503 eV Spin contamination: 3.707823 electrons Fermi level: -5.85948 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04504 0.32538 -5.84267 0.13891 0 335 -5.94446 0.28183 -5.80694 0.08636 0 336 -5.89937 0.22983 -5.80396 0.08260 0 337 -5.85558 0.16017 -5.73436 0.02523 1 334 -5.98619 0.30884 -5.86977 0.18375 1 335 -5.96436 0.29689 -5.81612 0.09861 1 336 -5.91748 0.25377 -5.77442 0.05144 1 337 -5.84518 0.14299 -5.75655 0.03773 No gap Forces in eV/Ang: 0 O 0.00013 -0.00033 -0.32592 1 O 0.00018 0.00126 0.40308 2 O -0.48999 0.00126 -0.68113 3 O 0.49000 0.00117 -0.68118 4 O -0.00016 0.00358 0.01197 5 O -0.00007 -0.00556 0.29590 6 O 0.02291 0.02161 -0.09334 7 O -0.02277 0.02173 -0.09373 8 O -0.00848 0.01610 -0.05710 9 O 0.00070 0.01104 0.06677 10 O -0.00502 0.01313 0.00345 11 O 0.00534 0.01401 0.00323 12 O -0.00599 0.00564 -0.01559 13 O 0.00005 -0.01108 -0.30945 14 O -0.00009 0.03501 0.38066 15 O -0.47700 0.00010 -0.68395 16 O 0.47701 0.00002 -0.68392 17 O -0.00040 0.00197 0.00321 18 O 0.00062 0.05646 0.30922 19 O -0.06039 -0.00156 -0.03758 20 O 0.06014 -0.00169 -0.03782 21 O -0.00134 0.01761 0.03716 22 O -0.00163 0.01995 -0.00434 23 O 0.00476 0.00877 0.00308 24 O -0.00863 0.00754 -0.00013 25 O -0.00469 -0.06762 0.02840 26 O -0.00864 0.03516 0.01798 27 O 0.02167 0.04967 0.00733 28 O 0.00001 0.00649 -0.30990 29 O 0.00003 -0.03339 0.38071 30 O -0.48967 -0.00124 -0.68125 31 O 0.48971 -0.00124 -0.68121 32 O 0.00072 0.00797 0.00841 33 O 0.00034 -0.07910 0.30076 34 O 0.02275 -0.02597 -0.09346 35 O -0.02290 -0.02616 -0.09404 36 O -0.00384 -0.01008 0.02375 37 O -0.00002 -0.02002 -0.01498 38 O -0.00158 -0.00084 0.00939 39 O 0.00064 0.00007 0.00822 40 O -0.00034 0.06731 -0.00899 41 O -0.01970 -0.04910 -0.01041 42 O -0.00389 0.00742 -0.01171 43 O 0.00004 0.00029 1.60737 44 O -0.00004 -0.00396 1.61995 45 O -0.00006 0.00542 1.61978 46 Ru 0.00001 -0.00011 1.67927 47 Ru -0.00001 0.00627 -2.52431 48 Ru -0.00076 -0.00604 0.24432 49 Ru -0.00037 -0.00961 -0.33379 50 Ru -0.00267 0.00088 0.02451 51 Ru 0.00115 -0.00626 -0.00971 52 Ru -0.00133 0.00046 0.01669 53 Ru 0.00433 0.00937 0.01506 54 Ru 0.00012 -0.00867 1.66733 55 Ru 0.00000 -0.00033 -2.47534 56 Ru 0.00016 -0.08746 0.44395 57 Ru -0.00014 0.00232 -0.34519 58 Ru -0.00040 0.00083 -0.01357 59 Ru -0.00023 0.00426 0.00054 60 Ru -0.00550 0.02729 -0.01364 61 Ru 0.00013 0.00858 1.66666 62 Ru -0.00014 -0.00693 -2.52454 63 Ru -0.00032 0.07771 0.44563 64 Ru 0.00015 0.01434 -0.33379 65 Ru 0.00016 0.00889 -0.02530 66 Ru -0.00067 0.01591 -0.00832 67 Ru -0.00134 0.00862 0.02775 68 O 0.01304 0.00256 0.02725 69 Ni 0.00124 -0.00224 0.00586 70 Ni -0.00205 0.01585 0.00161 71 O -0.00620 0.00737 -0.01743 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197411 -0.002540 20.148581 ( 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 -0.002032 -0.005324 23.409824 ( 0.0000, 0.0000, 0.0000) 9 O 3.196954 -0.001466 22.822302 ( 0.0000, 0.0000, 0.0000) 10 O 1.242132 1.536812 21.425457 ( 0.0000, 0.0000, 0.0000) 11 O 5.152569 1.536592 21.425314 ( 0.0000, 0.0000, 0.0000) 12 O 4.452190 1.538893 24.812184 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197609 3.096313 20.177810 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002180 3.082919 23.367976 ( 0.0000, 0.0000, 0.0000) 22 O 3.197408 3.083748 22.602425 ( 0.0000, 0.0000, 0.0000) 23 O 1.241860 4.659009 21.422628 ( 0.0000, 0.0000, 0.0000) 24 O 5.152102 4.658892 21.421210 ( 0.0000, 0.0000, 0.0000) 25 O -0.007378 3.131092 25.894344 ( 0.0000, 0.0000, 0.0000) 26 O 4.450432 4.664201 24.710542 ( 0.0000, 0.0000, 0.0000) 27 O 1.945335 4.668586 24.707210 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197700 6.226174 20.178484 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003246 6.222525 23.363031 ( 0.0000, 0.0000, 0.0000) 37 O 3.197971 6.237557 22.603842 ( 0.0000, 0.0000, 0.0000) 38 O 1.241810 7.787159 21.426503 ( 0.0000, 0.0000, 0.0000) 39 O 5.152937 7.787684 21.426120 ( 0.0000, 0.0000, 0.0000) 40 O -0.004003 6.169295 25.890372 ( 0.0000, 0.0000, 0.0000) 41 O 4.456444 7.762744 24.805651 ( 0.0000, 0.0000, 0.0000) 42 O 1.931939 7.761953 24.801947 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000032 -0.002923 21.422494 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197071 1.499455 21.478636 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193630 -0.012108 24.992537 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004036 1.596892 24.624493 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000461 3.089354 21.420565 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197491 4.659621 21.428522 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002517 4.651084 24.825923 ( 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 -0.000448 6.227643 21.420095 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197608 7.818699 21.477236 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000016 7.696609 24.624530 ( 0.0000, 0.0000, 0.0000) 68 O 3.182659 -0.019153 26.712483 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196611 6.190761 24.564937 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194386 3.115996 24.564108 ( 0.0000, 0.0000, 1.1000) 71 O 1.932162 1.542585 24.802012 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:53:40 -2.28 +inf -511.131488 3 1 +2.3448 iter: 2 15:54:39 -2.52 -2.28 -514.903148 3 1 +1.9448 iter: 3 15:55:38 -2.79 -1.79 -510.700536 3 1 +2.2577 iter: 4 15:56:36 -3.62 -2.86 -510.688322 3 1 +2.2594 iter: 5 15:57:34 -3.93 -2.99 -510.680254 3 1 +2.2777 iter: 6 15:58:32 -4.36 -3.28 -510.679019 2 1 +2.2678 iter: 7 15:59:31 -4.66 -3.31 -510.678921 2 1 +2.2843 iter: 8 16:00:29 -5.14 -3.29 -510.676822 2 1 +2.2615 iter: 9 16:01:28 -5.32 -3.43 -510.676426 2 1 +2.2577 iter: 10 16:02:26 -5.08 -3.48 -510.676022 2 1 +2.2425 iter: 11 16:03:24 -5.14 -3.55 -510.676141 2 1 +2.2520 iter: 12 16:04:22 -5.26 -3.55 -510.676180 2 1 +2.2270 iter: 13 16:05:21 -5.07 -3.56 -510.675884 2 1 +2.2371 iter: 14 16:06:19 -5.10 -3.75 -510.676084 2 1 +2.2286 iter: 15 16:07:18 -5.33 -3.76 -510.676257 2 1 +2.2330 iter: 16 16:08:16 -5.90 -3.77 -510.676129 2 1 +2.2224 iter: 17 16:09:15 -6.00 -3.82 -510.676147 2 1 +2.2224 iter: 18 16:10:13 -6.01 -3.88 -510.676089 2 1 +2.2182 iter: 19 16:11:12 -6.31 -3.93 -510.676137 2 1 +2.2152 iter: 20 16:12:10 -6.63 -3.91 -510.676068 2 1 +2.2095 iter: 21 16:13:09 -6.77 -3.96 -510.676053 2 1 +2.2080 iter: 22 16:14:08 -6.54 -4.01 -510.676037 2 1 +2.2036 Converged after 22 iterations. Dipole moment: (-55.776939, -41.184414, -0.165843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.209102) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004030) 1 O ( 0.000000, 0.000000, 0.031857) 2 O ( 0.000000, 0.000000, -0.015543) 3 O ( 0.000000, 0.000000, -0.015539) 4 O ( 0.000000, 0.000000, -0.029556) 5 O ( 0.000000, 0.000000, 0.001910) 6 O ( 0.000000, 0.000000, 0.000457) 7 O ( 0.000000, 0.000000, 0.000449) 8 O ( 0.000000, 0.000000, -0.007712) 9 O ( 0.000000, 0.000000, -0.012002) 10 O ( 0.000000, 0.000000, 0.001093) 11 O ( 0.000000, 0.000000, 0.001242) 12 O ( 0.000000, 0.000000, -0.003379) 13 O ( 0.000000, 0.000000, -0.004830) 14 O ( 0.000000, 0.000000, 0.029073) 15 O ( 0.000000, 0.000000, -0.018175) 16 O ( 0.000000, 0.000000, -0.018157) 17 O ( 0.000000, 0.000000, -0.009328) 18 O ( 0.000000, 0.000000, 0.003108) 19 O ( 0.000000, 0.000000, -0.001838) 20 O ( 0.000000, 0.000000, -0.001873) 21 O ( 0.000000, 0.000000, -0.008375) 22 O ( 0.000000, 0.000000, 0.071891) 23 O ( 0.000000, 0.000000, 0.003498) 24 O ( 0.000000, 0.000000, 0.003423) 25 O ( 0.000000, 0.000000, -0.156145) 26 O ( 0.000000, 0.000000, 0.052475) 27 O ( 0.000000, 0.000000, 0.054379) 28 O ( 0.000000, 0.000000, -0.005269) 29 O ( 0.000000, 0.000000, 0.029118) 30 O ( 0.000000, 0.000000, -0.015663) 31 O ( 0.000000, 0.000000, -0.015669) 32 O ( 0.000000, 0.000000, -0.009182) 33 O ( 0.000000, 0.000000, 0.002659) 34 O ( 0.000000, 0.000000, 0.000421) 35 O ( 0.000000, 0.000000, 0.000415) 36 O ( 0.000000, 0.000000, -0.007352) 37 O ( 0.000000, 0.000000, 0.072448) 38 O ( 0.000000, 0.000000, 0.000894) 39 O ( 0.000000, 0.000000, 0.000971) 40 O ( 0.000000, 0.000000, -0.153426) 41 O ( 0.000000, 0.000000, -0.003754) 42 O ( 0.000000, 0.000000, -0.004320) 43 O ( 0.000000, 0.000000, 0.162688) 44 O ( 0.000000, 0.000000, 0.160133) 45 O ( 0.000000, 0.000000, 0.159915) 46 Ru ( 0.000000, 0.000000, -0.183679) 47 Ru ( 0.000000, 0.000000, 0.647215) 48 Ru ( 0.000000, 0.000000, -0.089374) 49 Ru ( 0.000000, 0.000000, 0.028798) 50 Ru ( 0.000000, 0.000000, -0.073056) 51 Ru ( 0.000000, 0.000000, -0.081903) 52 Ru ( 0.000000, 0.000000, -0.011831) 53 Ru ( 0.000000, 0.000000, -0.252700) 54 Ru ( 0.000000, 0.000000, -0.244073) 55 Ru ( 0.000000, 0.000000, 0.630628) 56 Ru ( 0.000000, 0.000000, -0.081242) 57 Ru ( 0.000000, 0.000000, -0.032874) 58 Ru ( 0.000000, 0.000000, 0.173797) 59 Ru ( 0.000000, 0.000000, -0.043698) 60 Ru ( 0.000000, 0.000000, -1.074013) 61 Ru ( 0.000000, 0.000000, -0.247706) 62 Ru ( 0.000000, 0.000000, 0.647985) 63 Ru ( 0.000000, 0.000000, -0.081961) 64 Ru ( 0.000000, 0.000000, 0.026897) 65 Ru ( 0.000000, 0.000000, 0.173989) 66 Ru ( 0.000000, 0.000000, -0.076742) 67 Ru ( 0.000000, 0.000000, -0.244675) 68 O ( 0.000000, 0.000000, -0.024785) 69 Ni ( 0.000000, 0.000000, 1.138343) 70 Ni ( 0.000000, 0.000000, 1.155500) 71 O ( 0.000000, 0.000000, -0.003230) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +380.577155 Potential: -534.485323 External: +0.000000 XC: -379.435486 Entropy (-ST): -0.339882 Local: +22.837557 -------------------------- Free energy: -510.845978 Extrapolated: -510.676037 Dipole-layer corrected work functions: 5.627830, 6.130982 eV Spin contamination: 3.870166 electrons Fermi level: -5.87941 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06110 0.32476 -5.87068 0.15216 0 335 -5.96052 0.27837 -5.83391 0.09568 0 336 -5.91311 0.22080 -5.82228 0.08061 0 337 -5.87222 0.15471 -5.75287 0.02458 1 334 -6.00281 0.30729 -5.89588 0.19388 1 335 -5.97909 0.29338 -5.83841 0.10192 1 336 -5.93631 0.25244 -5.80555 0.06196 1 337 -5.85522 0.12713 -5.78049 0.04050 No gap Forces in eV/Ang: 0 O -0.00007 0.00024 -0.32916 1 O 0.00023 0.00131 0.39930 2 O -0.48698 0.00060 -0.68001 3 O 0.48689 0.00059 -0.68005 4 O -0.00035 -0.01058 0.04896 5 O 0.00186 -0.00519 0.33709 6 O 0.02391 0.02092 -0.09583 7 O -0.02375 0.02104 -0.09591 8 O -0.00934 -0.10307 0.31465 9 O 0.00472 -0.04839 -0.14212 10 O 0.02112 -0.08152 -0.01705 11 O -0.01942 -0.08384 -0.01761 12 O 0.06257 -0.08282 -0.00962 13 O 0.00022 -0.00940 -0.31186 14 O 0.00005 0.03604 0.37431 15 O -0.47481 0.00044 -0.68278 16 O 0.47475 0.00051 -0.68284 17 O -0.00246 -0.02159 -0.00383 18 O 0.00121 0.05823 0.34949 19 O -0.06115 -0.00121 -0.03768 20 O 0.06151 -0.00103 -0.03686 21 O 0.00617 -0.07551 0.05492 22 O 0.00179 -0.10612 -0.00254 23 O -0.03656 -0.04115 -0.00278 24 O 0.06157 -0.04074 0.00350 25 O 0.03351 0.36413 -0.10227 26 O 0.06869 -0.21821 0.03578 27 O -0.19983 -0.24466 0.06628 28 O 0.00001 0.00481 -0.31068 29 O -0.00010 -0.03480 0.37680 30 O -0.48617 -0.00107 -0.67994 31 O 0.48616 -0.00107 -0.67984 32 O -0.00254 -0.02143 -0.01034 33 O 0.00150 -0.07285 0.35504 34 O 0.02446 -0.02362 -0.09607 35 O -0.02451 -0.02407 -0.09603 36 O 0.01351 0.03281 0.00942 37 O -0.00169 0.06939 -0.05555 38 O 0.02321 -0.00671 -0.02515 39 O -0.01553 -0.01011 -0.02799 40 O -0.00134 -0.27652 0.02611 41 O 0.06836 0.08353 -0.03377 42 O 0.00933 -0.01042 -0.03766 43 O 0.00006 0.00023 1.62501 44 O -0.00004 -0.00289 1.64099 45 O -0.00000 0.00364 1.64062 46 Ru 0.00004 0.00009 1.67063 47 Ru -0.00004 0.00816 -2.52645 48 Ru -0.00086 -0.00447 0.26690 49 Ru -0.00072 -0.01353 -0.33298 50 Ru -0.01071 0.02724 -0.09067 51 Ru 0.00459 -0.02454 -0.02375 52 Ru 0.00530 0.06310 0.65919 53 Ru -0.01228 -0.00237 -0.07751 54 Ru 0.00019 -0.00832 1.66347 55 Ru 0.00011 -0.00076 -2.47990 56 Ru -0.00017 -0.08907 0.43925 57 Ru -0.00093 0.00301 -0.34299 58 Ru -0.00250 0.07438 -0.04476 59 Ru -0.01071 0.02971 -0.04366 60 Ru 0.05313 -0.05780 0.17399 61 Ru 0.00012 0.00794 1.65993 62 Ru -0.00013 -0.00831 -2.52718 63 Ru -0.00053 0.08309 0.44253 64 Ru -0.00025 0.01787 -0.33135 65 Ru -0.00397 0.06049 -0.08726 66 Ru -0.00653 0.10366 0.02632 67 Ru -0.07119 0.22397 -0.12330 68 O -0.02479 -0.00319 -0.64484 69 Ni -0.00206 0.12198 0.02900 70 Ni 0.00665 0.12117 0.03299 71 O -0.01555 -0.10271 0.01934 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197417 -0.002591 20.147326 ( 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 -0.000903 -0.005552 23.418204 ( 0.0000, 0.0000, 0.0000) 9 O 3.197191 -0.002966 22.816088 ( 0.0000, 0.0000, 0.0000) 10 O 1.242939 1.533743 21.423687 ( 0.0000, 0.0000, 0.0000) 11 O 5.151813 1.533504 21.423673 ( 0.0000, 0.0000, 0.0000) 12 O 4.454754 1.536776 24.814435 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197596 3.095982 20.177656 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001889 3.079678 23.364089 ( 0.0000, 0.0000, 0.0000) 22 O 3.197672 3.079126 22.602567 ( 0.0000, 0.0000, 0.0000) 23 O 1.241010 4.657438 21.422012 ( 0.0000, 0.0000, 0.0000) 24 O 5.153710 4.657461 21.421346 ( 0.0000, 0.0000, 0.0000) 25 O -0.005512 3.144267 25.896205 ( 0.0000, 0.0000, 0.0000) 26 O 4.453844 4.654086 24.706443 ( 0.0000, 0.0000, 0.0000) 27 O 1.937611 4.655504 24.703522 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197501 6.225348 20.177985 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002095 6.225947 23.360842 ( 0.0000, 0.0000, 0.0000) 37 O 3.197951 6.241437 22.602841 ( 0.0000, 0.0000, 0.0000) 38 O 1.242217 7.787455 21.423555 ( 0.0000, 0.0000, 0.0000) 39 O 5.152600 7.787693 21.423368 ( 0.0000, 0.0000, 0.0000) 40 O -0.003936 6.157469 25.895694 ( 0.0000, 0.0000, 0.0000) 41 O 4.460055 7.771672 24.805127 ( 0.0000, 0.0000, 0.0000) 42 O 1.932570 7.761625 24.802359 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000246 -0.002882 21.420410 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197131 1.498265 21.476308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193568 -0.009778 25.001968 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003037 1.602967 24.621690 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000415 3.089184 21.417406 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197453 4.660087 21.428423 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002129 4.651953 24.829493 ( 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 -0.000378 6.228229 21.416157 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197382 7.821638 21.475943 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000117 7.700212 24.617916 ( 0.0000, 0.0000, 0.0000) 68 O 3.178947 -0.019734 26.708393 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197095 6.190797 24.564866 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195338 3.116666 24.566313 ( 0.0000, 0.0000, 1.1000) 71 O 1.932156 1.540486 24.804913 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:16:18 -2.42 +inf -510.867799 3 1 +2.3243 iter: 2 16:17:17 -2.92 -2.54 -511.613440 3 1 +2.3979 iter: 3 16:18:16 -3.27 -2.11 -510.740974 3 1 +2.3855 iter: 4 16:19:20 -4.04 -2.81 -510.701365 2 1 +2.3913 iter: 5 16:20:19 -4.25 -3.12 -510.693014 3 1 +2.3672 iter: 6 16:21:18 -4.77 -3.38 -510.691969 2 1 +2.3419 iter: 7 16:22:16 -5.08 -3.40 -510.693685 2 1 +2.3638 iter: 8 16:23:15 -5.22 -3.32 -510.691209 2 1 +2.3304 iter: 9 16:24:13 -5.28 -3.48 -510.690706 2 1 +2.3331 iter: 10 16:25:11 -5.20 -3.58 -510.690560 2 1 +2.3236 iter: 11 16:26:10 -5.19 -3.66 -510.691051 2 1 +2.3136 iter: 12 16:27:09 -5.83 -3.60 -510.691077 2 1 +2.2888 iter: 13 16:28:08 -5.50 -3.56 -510.691060 2 1 +2.3084 iter: 14 16:29:06 -5.43 -3.73 -510.690925 2 1 +2.2996 iter: 15 16:30:05 -5.49 -3.89 -510.690897 2 1 +2.2899 iter: 16 16:31:03 -5.78 -3.98 -510.690853 2 1 +2.2715 iter: 17 16:32:01 -6.60 -3.93 -510.690782 2 1 +2.2827 iter: 18 16:32:59 -6.61 -4.05 -510.690666 2 1 +2.2768 Converged after 18 iterations. Dipole moment: (-56.075712, -41.097590, -0.152101) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.291633) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003299) 1 O ( 0.000000, 0.000000, 0.032076) 2 O ( 0.000000, 0.000000, -0.014998) 3 O ( 0.000000, 0.000000, -0.014996) 4 O ( 0.000000, 0.000000, -0.030109) 5 O ( 0.000000, 0.000000, 0.001670) 6 O ( 0.000000, 0.000000, 0.000497) 7 O ( 0.000000, 0.000000, 0.000475) 8 O ( 0.000000, 0.000000, -0.008048) 9 O ( 0.000000, 0.000000, -0.011896) 10 O ( 0.000000, 0.000000, 0.000721) 11 O ( 0.000000, 0.000000, 0.000826) 12 O ( 0.000000, 0.000000, -0.002453) 13 O ( 0.000000, 0.000000, -0.004987) 14 O ( 0.000000, 0.000000, 0.029400) 15 O ( 0.000000, 0.000000, -0.017781) 16 O ( 0.000000, 0.000000, -0.017771) 17 O ( 0.000000, 0.000000, -0.009544) 18 O ( 0.000000, 0.000000, 0.002728) 19 O ( 0.000000, 0.000000, -0.001836) 20 O ( 0.000000, 0.000000, -0.001868) 21 O ( 0.000000, 0.000000, -0.008425) 22 O ( 0.000000, 0.000000, 0.072686) 23 O ( 0.000000, 0.000000, 0.003635) 24 O ( 0.000000, 0.000000, 0.003564) 25 O ( 0.000000, 0.000000, -0.157157) 26 O ( 0.000000, 0.000000, 0.062118) 27 O ( 0.000000, 0.000000, 0.061089) 28 O ( 0.000000, 0.000000, -0.005281) 29 O ( 0.000000, 0.000000, 0.029389) 30 O ( 0.000000, 0.000000, -0.015091) 31 O ( 0.000000, 0.000000, -0.015090) 32 O ( 0.000000, 0.000000, -0.009410) 33 O ( 0.000000, 0.000000, 0.002521) 34 O ( 0.000000, 0.000000, 0.000455) 35 O ( 0.000000, 0.000000, 0.000452) 36 O ( 0.000000, 0.000000, -0.008234) 37 O ( 0.000000, 0.000000, 0.072813) 38 O ( 0.000000, 0.000000, 0.000674) 39 O ( 0.000000, 0.000000, 0.000763) 40 O ( 0.000000, 0.000000, -0.158249) 41 O ( 0.000000, 0.000000, -0.002691) 42 O ( 0.000000, 0.000000, -0.002554) 43 O ( 0.000000, 0.000000, 0.162389) 44 O ( 0.000000, 0.000000, 0.159587) 45 O ( 0.000000, 0.000000, 0.159639) 46 Ru ( 0.000000, 0.000000, -0.173831) 47 Ru ( 0.000000, 0.000000, 0.644682) 48 Ru ( 0.000000, 0.000000, -0.087743) 49 Ru ( 0.000000, 0.000000, 0.028235) 50 Ru ( 0.000000, 0.000000, -0.077599) 51 Ru ( 0.000000, 0.000000, -0.085376) 52 Ru ( 0.000000, 0.000000, -0.012447) 53 Ru ( 0.000000, 0.000000, -0.239218) 54 Ru ( 0.000000, 0.000000, -0.239595) 55 Ru ( 0.000000, 0.000000, 0.629623) 56 Ru ( 0.000000, 0.000000, -0.080932) 57 Ru ( 0.000000, 0.000000, -0.034363) 58 Ru ( 0.000000, 0.000000, 0.174591) 59 Ru ( 0.000000, 0.000000, -0.043526) 60 Ru ( 0.000000, 0.000000, -1.068543) 61 Ru ( 0.000000, 0.000000, -0.241904) 62 Ru ( 0.000000, 0.000000, 0.645656) 63 Ru ( 0.000000, 0.000000, -0.082111) 64 Ru ( 0.000000, 0.000000, 0.027326) 65 Ru ( 0.000000, 0.000000, 0.174162) 66 Ru ( 0.000000, 0.000000, -0.081517) 67 Ru ( 0.000000, 0.000000, -0.241562) 68 O ( 0.000000, 0.000000, -0.024408) 69 Ni ( 0.000000, 0.000000, 1.165463) 70 Ni ( 0.000000, 0.000000, 1.164276) 71 O ( 0.000000, 0.000000, -0.002542) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.177540 Potential: -536.677949 External: +0.000000 XC: -379.844361 Entropy (-ST): -0.337777 Local: +22.822993 -------------------------- Free energy: -510.859555 Extrapolated: -510.690666 Dipole-layer corrected work functions: 5.627921, 6.089382 eV Spin contamination: 3.841810 electrons Fermi level: -5.85865 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04331 0.32524 -5.84511 0.14423 0 335 -5.94041 0.27896 -5.81213 0.09428 0 336 -5.89736 0.22814 -5.80223 0.08149 0 337 -5.85360 0.15825 -5.73342 0.02518 1 334 -5.98496 0.30865 -5.87314 0.19064 1 335 -5.96103 0.29523 -5.81784 0.10219 1 336 -5.91544 0.25230 -5.77511 0.05278 1 337 -5.83579 0.12921 -5.75797 0.03926 No gap Forces in eV/Ang: 0 O 0.00004 0.00024 -0.32539 1 O 0.00017 0.00134 0.39493 2 O -0.49011 0.00084 -0.68032 3 O 0.49012 0.00076 -0.68038 4 O 0.00035 0.00017 -0.00116 5 O -0.00007 -0.00563 0.30673 6 O 0.02457 0.02198 -0.09445 7 O -0.02443 0.02210 -0.09488 8 O 0.00341 -0.02329 0.07307 9 O -0.00098 -0.00902 -0.03021 10 O 0.00261 -0.02393 -0.00476 11 O -0.00184 -0.02527 -0.00451 12 O 0.00591 -0.01264 0.00172 13 O 0.00010 -0.01160 -0.30846 14 O -0.00009 0.03496 0.37228 15 O -0.47623 0.00017 -0.68272 16 O 0.47621 0.00013 -0.68271 17 O 0.00001 -0.00873 0.00098 18 O 0.00039 0.05609 0.31562 19 O -0.05901 -0.00175 -0.03828 20 O 0.05887 -0.00189 -0.03879 21 O -0.00257 -0.02835 0.00174 22 O 0.00110 -0.03717 -0.01278 23 O -0.00508 -0.01027 0.00116 24 O 0.01151 -0.00942 0.00310 25 O 0.00582 0.06763 0.01746 26 O 0.01876 -0.08039 0.00860 27 O -0.07525 -0.09577 -0.00159 28 O -0.00002 0.00718 -0.30809 29 O -0.00001 -0.03351 0.37324 30 O -0.49002 -0.00092 -0.68036 31 O 0.49007 -0.00091 -0.68033 32 O 0.00034 -0.00750 0.00029 33 O 0.00036 -0.08015 0.31040 34 O 0.02418 -0.02614 -0.09448 35 O -0.02424 -0.02632 -0.09526 36 O -0.00153 0.00532 0.00629 37 O 0.00120 0.01436 -0.03986 38 O 0.00480 -0.00048 -0.00938 39 O -0.00275 -0.00190 -0.01002 40 O -0.00466 -0.07811 0.01936 41 O 0.02549 0.00860 0.00198 42 O -0.00288 -0.00663 0.00095 43 O 0.00002 0.00031 1.62896 44 O -0.00003 -0.00365 1.64301 45 O -0.00004 0.00494 1.64255 46 Ru 0.00003 0.00002 1.67708 47 Ru -0.00002 0.00849 -2.52857 48 Ru -0.00063 -0.00655 0.24127 49 Ru -0.00028 -0.00955 -0.34177 50 Ru -0.00008 0.00292 0.04904 51 Ru 0.00017 0.01968 0.01107 52 Ru -0.00105 0.00506 -0.00025 53 Ru -0.00152 0.01406 0.01395 54 Ru 0.00013 -0.00844 1.66693 55 Ru 0.00002 -0.00040 -2.48119 56 Ru 0.00025 -0.08750 0.43970 57 Ru -0.00045 0.00284 -0.35635 58 Ru -0.00074 -0.01727 0.00602 59 Ru 0.00123 0.00209 0.00996 60 Ru -0.01241 0.02090 -0.06772 61 Ru 0.00014 0.00820 1.66618 62 Ru -0.00014 -0.00896 -2.52895 63 Ru -0.00002 0.07930 0.44130 64 Ru 0.00011 0.01487 -0.34337 65 Ru -0.00133 0.01935 -0.00035 66 Ru 0.00001 -0.01584 0.00092 67 Ru -0.00447 -0.04548 0.03672 68 O -0.01043 -0.00595 -0.07175 69 Ni 0.00248 0.01288 0.00963 70 Ni 0.00031 0.02324 -0.01389 71 O 0.00609 -0.02401 0.00531 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197426 -0.002630 20.147381 ( 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 -0.000563 -0.005611 23.420765 ( 0.0000, 0.0000, 0.0000) 9 O 3.197199 -0.003326 22.814541 ( 0.0000, 0.0000, 0.0000) 10 O 1.243021 1.533073 21.423246 ( 0.0000, 0.0000, 0.0000) 11 O 5.151726 1.532807 21.423264 ( 0.0000, 0.0000, 0.0000) 12 O 4.455055 1.536529 24.814871 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197595 3.095925 20.177625 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001885 3.079399 23.363423 ( 0.0000, 0.0000, 0.0000) 22 O 3.197748 3.077975 22.603087 ( 0.0000, 0.0000, 0.0000) 23 O 1.240933 4.657102 21.422199 ( 0.0000, 0.0000, 0.0000) 24 O 5.153975 4.657183 21.421706 ( 0.0000, 0.0000, 0.0000) 25 O -0.005076 3.147651 25.895235 ( 0.0000, 0.0000, 0.0000) 26 O 4.454498 4.651194 24.705945 ( 0.0000, 0.0000, 0.0000) 27 O 1.935326 4.651837 24.702815 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197466 6.225060 20.177858 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001918 6.226304 23.360825 ( 0.0000, 0.0000, 0.0000) 37 O 3.197971 6.242269 22.602892 ( 0.0000, 0.0000, 0.0000) 38 O 1.242288 7.787390 21.422878 ( 0.0000, 0.0000, 0.0000) 39 O 5.152556 7.787544 21.422732 ( 0.0000, 0.0000, 0.0000) 40 O -0.003925 6.154671 25.895798 ( 0.0000, 0.0000, 0.0000) 41 O 4.460809 7.773320 24.805087 ( 0.0000, 0.0000, 0.0000) 42 O 1.932845 7.761378 24.802496 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000292 -0.002914 21.420548 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197124 1.498179 21.475990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193429 -0.009110 25.003074 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002891 1.603704 24.621797 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000425 3.089073 21.417342 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197482 4.660053 21.429133 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002391 4.652720 24.828532 ( 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 -0.000384 6.228284 21.415934 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197352 7.822013 21.475580 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000065 7.700739 24.617712 ( 0.0000, 0.0000, 0.0000) 68 O 3.178217 -0.019824 26.706652 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197281 6.190659 24.565263 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195576 3.117105 24.566717 ( 0.0000, 0.0000, 1.1000) 71 O 1.932506 1.540069 24.805503 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:35:10 -3.54 +inf -510.980635 3 1 +2.1791 iter: 2 16:36:09 -2.93 -2.40 -513.185515 3 1 +3.0151 iter: 3 16:37:08 -3.12 -1.86 -510.708376 3 1 +2.3797 iter: 4 16:38:06 -4.12 -3.02 -510.697923 2 1 +2.4086 iter: 5 16:39:05 -4.58 -3.24 -510.693457 2 1 +2.4227 iter: 6 16:40:03 -4.76 -3.48 -510.690576 3 1 +2.3867 iter: 7 16:41:01 -5.70 -3.75 -510.690600 2 1 +2.3985 iter: 8 16:41:59 -5.74 -3.84 -510.690176 2 1 +2.3821 iter: 9 16:42:58 -5.85 -3.86 -510.690108 2 1 +2.4044 iter: 10 16:43:57 -5.51 -3.97 -510.690624 2 1 +2.3591 iter: 11 16:44:55 -5.29 -4.06 -510.690857 2 1 +2.3137 iter: 12 16:45:53 -5.59 -3.91 -510.690950 2 1 +2.2950 iter: 13 16:46:52 -5.97 -3.96 -510.691047 2 1 +2.2752 iter: 14 16:47:50 -6.14 -3.92 -510.691218 2 1 +2.2577 iter: 15 16:48:49 -6.54 -3.93 -510.691277 2 1 +2.2574 iter: 16 16:49:48 -6.44 -3.95 -510.691299 2 1 +2.2472 iter: 17 16:50:46 -6.46 -4.01 -510.691280 2 1 +2.2525 Converged after 17 iterations. Dipole moment: (-56.123300, -41.086791, -0.149974) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.252602) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003292) 1 O ( 0.000000, 0.000000, 0.031815) 2 O ( 0.000000, 0.000000, -0.015456) 3 O ( 0.000000, 0.000000, -0.015456) 4 O ( 0.000000, 0.000000, -0.030153) 5 O ( 0.000000, 0.000000, 0.001677) 6 O ( 0.000000, 0.000000, 0.000472) 7 O ( 0.000000, 0.000000, 0.000448) 8 O ( 0.000000, 0.000000, -0.007845) 9 O ( 0.000000, 0.000000, -0.012226) 10 O ( 0.000000, 0.000000, 0.000624) 11 O ( 0.000000, 0.000000, 0.000716) 12 O ( 0.000000, 0.000000, -0.001922) 13 O ( 0.000000, 0.000000, -0.005201) 14 O ( 0.000000, 0.000000, 0.029116) 15 O ( 0.000000, 0.000000, -0.018430) 16 O ( 0.000000, 0.000000, -0.018420) 17 O ( 0.000000, 0.000000, -0.009526) 18 O ( 0.000000, 0.000000, 0.002792) 19 O ( 0.000000, 0.000000, -0.001852) 20 O ( 0.000000, 0.000000, -0.001881) 21 O ( 0.000000, 0.000000, -0.008357) 22 O ( 0.000000, 0.000000, 0.072832) 23 O ( 0.000000, 0.000000, 0.003687) 24 O ( 0.000000, 0.000000, 0.003618) 25 O ( 0.000000, 0.000000, -0.158707) 26 O ( 0.000000, 0.000000, 0.060323) 27 O ( 0.000000, 0.000000, 0.058773) 28 O ( 0.000000, 0.000000, -0.005489) 29 O ( 0.000000, 0.000000, 0.029108) 30 O ( 0.000000, 0.000000, -0.015555) 31 O ( 0.000000, 0.000000, -0.015552) 32 O ( 0.000000, 0.000000, -0.009460) 33 O ( 0.000000, 0.000000, 0.002719) 34 O ( 0.000000, 0.000000, 0.000436) 35 O ( 0.000000, 0.000000, 0.000432) 36 O ( 0.000000, 0.000000, -0.008791) 37 O ( 0.000000, 0.000000, 0.072966) 38 O ( 0.000000, 0.000000, 0.000606) 39 O ( 0.000000, 0.000000, 0.000694) 40 O ( 0.000000, 0.000000, -0.159752) 41 O ( 0.000000, 0.000000, -0.002286) 42 O ( 0.000000, 0.000000, -0.001997) 43 O ( 0.000000, 0.000000, 0.162866) 44 O ( 0.000000, 0.000000, 0.160113) 45 O ( 0.000000, 0.000000, 0.160291) 46 Ru ( 0.000000, 0.000000, -0.176151) 47 Ru ( 0.000000, 0.000000, 0.645917) 48 Ru ( 0.000000, 0.000000, -0.087501) 49 Ru ( 0.000000, 0.000000, 0.028141) 50 Ru ( 0.000000, 0.000000, -0.078500) 51 Ru ( 0.000000, 0.000000, -0.085633) 52 Ru ( 0.000000, 0.000000, -0.013442) 53 Ru ( 0.000000, 0.000000, -0.233694) 54 Ru ( 0.000000, 0.000000, -0.249669) 55 Ru ( 0.000000, 0.000000, 0.633747) 56 Ru ( 0.000000, 0.000000, -0.081041) 57 Ru ( 0.000000, 0.000000, -0.035198) 58 Ru ( 0.000000, 0.000000, 0.175198) 59 Ru ( 0.000000, 0.000000, -0.043731) 60 Ru ( 0.000000, 0.000000, -1.082650) 61 Ru ( 0.000000, 0.000000, -0.252072) 62 Ru ( 0.000000, 0.000000, 0.646868) 63 Ru ( 0.000000, 0.000000, -0.081915) 64 Ru ( 0.000000, 0.000000, 0.027177) 65 Ru ( 0.000000, 0.000000, 0.176475) 66 Ru ( 0.000000, 0.000000, -0.084674) 67 Ru ( 0.000000, 0.000000, -0.242223) 68 O ( 0.000000, 0.000000, -0.025406) 69 Ni ( 0.000000, 0.000000, 1.167209) 70 Ni ( 0.000000, 0.000000, 1.166121) 71 O ( 0.000000, 0.000000, -0.002051) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.873451 Potential: -537.248309 External: +0.000000 XC: -379.966803 Entropy (-ST): -0.337446 Local: +22.819103 -------------------------- Free energy: -510.860003 Extrapolated: -510.691280 Dipole-layer corrected work functions: 5.628664, 6.083672 eV Spin contamination: 3.892082 electrons Fermi level: -5.85617 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04015 0.32513 -5.84296 0.14478 0 335 -5.93730 0.27838 -5.81046 0.09538 0 336 -5.89501 0.22833 -5.79947 0.08114 0 337 -5.85083 0.15778 -5.73116 0.02528 1 334 -5.98220 0.30852 -5.87139 0.19184 1 335 -5.95822 0.29501 -5.81546 0.10234 1 336 -5.91226 0.25144 -5.77552 0.05539 1 337 -5.83176 0.12677 -5.75548 0.03926 No gap Forces in eV/Ang: 0 O 0.00005 -0.00082 -0.32575 1 O 0.00016 0.00089 0.40049 2 O -0.48621 0.00039 -0.67977 3 O 0.48622 0.00031 -0.67981 4 O -0.00006 -0.00319 0.01176 5 O -0.00010 -0.00511 0.31773 6 O 0.02430 0.02158 -0.09401 7 O -0.02420 0.02173 -0.09432 8 O 0.00118 -0.03008 0.12733 9 O 0.00065 -0.01706 -0.06401 10 O 0.00799 -0.02345 -0.00769 11 O -0.00749 -0.02484 -0.00693 12 O 0.01472 -0.02386 0.00535 13 O -0.00003 -0.01258 -0.30608 14 O -0.00005 0.03284 0.37992 15 O -0.47252 0.00019 -0.68265 16 O 0.47249 0.00013 -0.68263 17 O -0.00018 -0.01178 0.00278 18 O 0.00039 0.05972 0.31272 19 O -0.05894 -0.00151 -0.03683 20 O 0.05872 -0.00162 -0.03689 21 O -0.00104 -0.03075 0.00536 22 O 0.00160 -0.03336 -0.00646 23 O -0.00561 -0.01343 0.00121 24 O 0.01251 -0.01169 0.00316 25 O 0.00557 0.08953 0.00333 26 O -0.00120 -0.10820 0.01186 27 O -0.08114 -0.12744 -0.00117 28 O -0.00011 0.00899 -0.30712 29 O -0.00001 -0.03067 0.37926 30 O -0.48553 -0.00050 -0.67986 31 O 0.48557 -0.00049 -0.67980 32 O -0.00064 -0.00897 -0.00240 33 O 0.00027 -0.08173 0.31214 34 O 0.02404 -0.02558 -0.09438 35 O -0.02423 -0.02580 -0.09483 36 O 0.00242 -0.00050 0.01577 37 O 0.00032 0.01537 -0.02342 38 O 0.00691 -0.00251 -0.00964 39 O -0.00362 -0.00433 -0.00941 40 O 0.00143 -0.10570 0.04857 41 O 0.03691 0.03938 -0.00190 42 O 0.00088 -0.00845 -0.00326 43 O 0.00003 -0.00040 1.61913 44 O -0.00004 -0.00496 1.63055 45 O -0.00008 0.00716 1.63004 46 Ru 0.00002 -0.00051 1.66855 47 Ru -0.00000 0.00289 -2.52602 48 Ru -0.00069 -0.00636 0.23814 49 Ru -0.00013 -0.01159 -0.33446 50 Ru 0.00105 -0.00238 -0.00114 51 Ru 0.00022 -0.00767 0.00881 52 Ru 0.01893 -0.01016 -0.00549 53 Ru -0.00207 -0.03048 -0.00513 54 Ru 0.00011 -0.01093 1.65552 55 Ru 0.00001 0.00090 -2.47794 56 Ru -0.00004 -0.08733 0.44450 57 Ru 0.00011 0.00110 -0.34771 58 Ru 0.00191 -0.01092 -0.01466 59 Ru -0.00294 0.00252 -0.03203 60 Ru 0.01864 -0.04254 0.01910 61 Ru 0.00012 0.01124 1.65506 62 Ru -0.00012 -0.00469 -2.52729 63 Ru -0.00052 0.07605 0.44706 64 Ru 0.00038 0.01750 -0.33478 65 Ru 0.00196 0.01868 -0.02522 66 Ru -0.00097 0.00780 0.01654 67 Ru -0.01123 0.04497 -0.02300 68 O -0.01018 -0.00400 -0.04738 69 Ni -0.00702 0.01493 -0.01369 70 Ni -0.00737 0.00199 -0.00697 71 O 0.00040 -0.03640 0.00791 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197439 -0.002704 20.148776 ( 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 -0.000000 -0.006212 23.429126 ( 0.0000, 0.0000, 0.0000) 9 O 3.197184 -0.004289 22.809667 ( 0.0000, 0.0000, 0.0000) 10 O 1.243212 1.531755 21.422138 ( 0.0000, 0.0000, 0.0000) 11 O 5.151468 1.531401 21.422187 ( 0.0000, 0.0000, 0.0000) 12 O 4.455029 1.536519 24.815900 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197574 3.095896 20.177607 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001851 3.078970 23.362859 ( 0.0000, 0.0000, 0.0000) 22 O 3.197859 3.076124 22.605457 ( 0.0000, 0.0000, 0.0000) 23 O 1.240636 4.656484 21.423657 ( 0.0000, 0.0000, 0.0000) 24 O 5.154715 4.656722 21.423434 ( 0.0000, 0.0000, 0.0000) 25 O -0.004198 3.156670 25.888961 ( 0.0000, 0.0000, 0.0000) 26 O 4.455033 4.644418 24.705762 ( 0.0000, 0.0000, 0.0000) 27 O 1.930138 4.643483 24.702137 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197396 6.224093 20.177613 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001483 6.227617 23.361351 ( 0.0000, 0.0000, 0.0000) 37 O 3.197941 6.243465 22.604058 ( 0.0000, 0.0000, 0.0000) 38 O 1.242638 7.786932 21.421511 ( 0.0000, 0.0000, 0.0000) 39 O 5.152298 7.786882 21.421416 ( 0.0000, 0.0000, 0.0000) 40 O -0.003768 6.148315 25.894076 ( 0.0000, 0.0000, 0.0000) 41 O 4.462175 7.776624 24.805731 ( 0.0000, 0.0000, 0.0000) 42 O 1.933787 7.760925 24.803222 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000326 -0.003000 21.421254 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197050 1.498855 21.476886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193695 -0.007289 25.003898 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002815 1.602625 24.623932 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000438 3.088782 21.418842 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197475 4.659823 21.432156 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002572 4.655483 24.820859 ( 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 -0.000403 6.228971 21.416947 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197288 7.821954 21.475887 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000262 7.703646 24.620157 ( 0.0000, 0.0000, 0.0000) 68 O 3.177461 -0.019503 26.699645 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197426 6.191470 24.566367 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196004 3.118283 24.567220 ( 0.0000, 0.0000, 1.1000) 71 O 1.934120 1.539329 24.807016 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:52:56 -2.67 +inf -511.645386 4 1 +1.8313 iter: 2 16:53:55 -2.37 -2.16 -520.000731 4 1 +2.6743 iter: 3 16:54:54 -2.56 -1.59 -510.854571 4 1 +2.0483 iter: 4 16:55:52 -3.57 -2.53 -510.734127 2 1 +2.2669 iter: 5 16:56:50 -4.12 -2.78 -510.692234 3 1 +2.3557 iter: 6 16:57:50 -4.13 -2.98 -510.661993 3 1 +2.3368 iter: 7 16:58:48 -4.79 -3.28 -510.668547 3 1 +2.4324 iter: 8 16:59:47 -4.24 -3.38 -510.680531 3 1 +2.6714 iter: 9 17:00:46 -4.49 -3.36 -510.684086 2 1 +2.6254 iter: 10 17:01:44 -4.32 -3.42 -510.686082 2 1 +2.5572 iter: 11 17:02:43 -5.03 -3.52 -510.685887 2 1 +2.5428 iter: 12 17:03:41 -5.06 -3.54 -510.686669 2 1 +2.5408 iter: 13 17:04:40 -5.89 -3.58 -510.685582 2 1 +2.5247 iter: 14 17:05:38 -5.77 -3.63 -510.685386 2 1 +2.5136 iter: 15 17:06:36 -5.61 -3.69 -510.684451 2 1 +2.4878 iter: 16 17:07:35 -5.82 -3.82 -510.684451 2 1 +2.4838 iter: 17 17:08:33 -5.94 -3.87 -510.684377 2 1 +2.4502 iter: 18 17:09:32 -6.02 -3.96 -510.684527 2 1 +2.4701 iter: 19 17:10:30 -6.19 -3.92 -510.684451 2 1 +2.4534 iter: 20 17:11:29 -6.25 -4.05 -510.684577 2 1 +2.4563 Converged after 20 iterations. Dipole moment: (-56.223839, -41.075809, -0.145459) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.480780) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000763) 1 O ( 0.000000, 0.000000, 0.032352) 2 O ( 0.000000, 0.000000, -0.010691) 3 O ( 0.000000, 0.000000, -0.010690) 4 O ( 0.000000, 0.000000, -0.029840) 5 O ( 0.000000, 0.000000, 0.000418) 6 O ( 0.000000, 0.000000, 0.000709) 7 O ( 0.000000, 0.000000, 0.000677) 8 O ( 0.000000, 0.000000, -0.007833) 9 O ( 0.000000, 0.000000, -0.011418) 10 O ( 0.000000, 0.000000, 0.000752) 11 O ( 0.000000, 0.000000, 0.000829) 12 O ( 0.000000, 0.000000, -0.002656) 13 O ( 0.000000, 0.000000, -0.002940) 14 O ( 0.000000, 0.000000, 0.029688) 15 O ( 0.000000, 0.000000, -0.013755) 16 O ( 0.000000, 0.000000, -0.013753) 17 O ( 0.000000, 0.000000, -0.009500) 18 O ( 0.000000, 0.000000, 0.001344) 19 O ( 0.000000, 0.000000, -0.001696) 20 O ( 0.000000, 0.000000, -0.001718) 21 O ( 0.000000, 0.000000, -0.006211) 22 O ( 0.000000, 0.000000, 0.072907) 23 O ( 0.000000, 0.000000, 0.003732) 24 O ( 0.000000, 0.000000, 0.003679) 25 O ( 0.000000, 0.000000, -0.159187) 26 O ( 0.000000, 0.000000, 0.064535) 27 O ( 0.000000, 0.000000, 0.061038) 28 O ( 0.000000, 0.000000, -0.003134) 29 O ( 0.000000, 0.000000, 0.029650) 30 O ( 0.000000, 0.000000, -0.010742) 31 O ( 0.000000, 0.000000, -0.010734) 32 O ( 0.000000, 0.000000, -0.009510) 33 O ( 0.000000, 0.000000, 0.001544) 34 O ( 0.000000, 0.000000, 0.000674) 35 O ( 0.000000, 0.000000, 0.000671) 36 O ( 0.000000, 0.000000, -0.008105) 37 O ( 0.000000, 0.000000, 0.072681) 38 O ( 0.000000, 0.000000, 0.000829) 39 O ( 0.000000, 0.000000, 0.000928) 40 O ( 0.000000, 0.000000, -0.158517) 41 O ( 0.000000, 0.000000, -0.003310) 42 O ( 0.000000, 0.000000, -0.002817) 43 O ( 0.000000, 0.000000, 0.161094) 44 O ( 0.000000, 0.000000, 0.158042) 45 O ( 0.000000, 0.000000, 0.158364) 46 Ru ( 0.000000, 0.000000, -0.114634) 47 Ru ( 0.000000, 0.000000, 0.634438) 48 Ru ( 0.000000, 0.000000, -0.083367) 49 Ru ( 0.000000, 0.000000, 0.022405) 50 Ru ( 0.000000, 0.000000, -0.075514) 51 Ru ( 0.000000, 0.000000, -0.081599) 52 Ru ( 0.000000, 0.000000, -0.011512) 53 Ru ( 0.000000, 0.000000, -0.234139) 54 Ru ( 0.000000, 0.000000, -0.189263) 55 Ru ( 0.000000, 0.000000, 0.619294) 56 Ru ( 0.000000, 0.000000, -0.075791) 57 Ru ( 0.000000, 0.000000, -0.040598) 58 Ru ( 0.000000, 0.000000, 0.176289) 59 Ru ( 0.000000, 0.000000, -0.045409) 60 Ru ( 0.000000, 0.000000, -1.059560) 61 Ru ( 0.000000, 0.000000, -0.189392) 62 Ru ( 0.000000, 0.000000, 0.634451) 63 Ru ( 0.000000, 0.000000, -0.076540) 64 Ru ( 0.000000, 0.000000, 0.021180) 65 Ru ( 0.000000, 0.000000, 0.180289) 66 Ru ( 0.000000, 0.000000, -0.083837) 67 Ru ( 0.000000, 0.000000, -0.253668) 68 O ( 0.000000, 0.000000, -0.023593) 69 Ni ( 0.000000, 0.000000, 1.172297) 70 Ni ( 0.000000, 0.000000, 1.164940) 71 O ( 0.000000, 0.000000, -0.002980) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.137805 Potential: -538.301370 External: +0.000000 XC: -380.162964 Entropy (-ST): -0.337799 Local: +22.810851 -------------------------- Free energy: -510.853477 Extrapolated: -510.684577 Dipole-layer corrected work functions: 5.623082, 6.064391 eV Spin contamination: 3.620300 electrons Fermi level: -5.84374 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03027 0.32553 -5.82743 0.13973 0 335 -5.93177 0.28443 -5.78961 0.08434 0 336 -5.88353 0.22969 -5.78910 0.08370 0 337 -5.83901 0.15879 -5.71601 0.02404 1 334 -5.97082 0.30900 -5.85107 0.17886 1 335 -5.95126 0.29857 -5.79725 0.09433 1 336 -5.90261 0.25483 -5.75447 0.04788 1 337 -5.83656 0.15473 -5.73853 0.03623 No gap Forces in eV/Ang: 0 O 0.00007 -0.00136 -0.32372 1 O 0.00013 0.00146 0.38842 2 O -0.49033 0.00131 -0.67957 3 O 0.49039 0.00119 -0.67961 4 O 0.00019 0.00540 -0.01594 5 O -0.00082 -0.00551 0.31833 6 O 0.02357 0.01970 -0.09082 7 O -0.02345 0.01970 -0.09125 8 O 0.00049 0.00114 -0.06657 9 O -0.00032 0.00016 0.04588 10 O -0.00319 0.01263 0.03449 11 O 0.00278 0.01312 0.03464 12 O -0.00853 0.00824 0.00051 13 O 0.00000 -0.01404 -0.30530 14 O -0.00012 0.03539 0.36518 15 O -0.47730 -0.00018 -0.68153 16 O 0.47727 -0.00030 -0.68146 17 O 0.00100 0.00756 0.03049 18 O -0.00005 0.06310 0.31606 19 O -0.05835 -0.00192 -0.03830 20 O 0.05789 -0.00210 -0.03896 21 O -0.00762 -0.04991 0.00309 22 O 0.00074 0.02356 -0.03682 23 O 0.00266 0.00328 0.01305 24 O -0.00954 0.00290 0.01274 25 O -0.01450 -0.08766 0.01676 26 O -0.08327 0.09566 -0.01024 27 O 0.10489 0.11602 -0.02509 28 O -0.00004 0.01129 -0.30730 29 O 0.00002 -0.03378 0.36300 30 O -0.49038 -0.00099 -0.67976 31 O 0.49045 -0.00098 -0.67972 32 O 0.00068 -0.01179 0.02700 33 O -0.00009 -0.08729 0.30809 34 O 0.02269 -0.02443 -0.09070 35 O -0.02293 -0.02450 -0.09143 36 O -0.00981 0.01598 0.01076 37 O 0.00152 -0.02694 0.00383 38 O -0.01149 0.00861 0.02918 39 O 0.01076 0.01047 0.02923 40 O -0.00537 0.10767 0.05957 41 O -0.01629 -0.01253 0.01189 42 O 0.00431 -0.00525 0.01176 43 O 0.00001 0.00081 1.64397 44 O -0.00005 -0.00335 1.66052 45 O -0.00009 0.00473 1.66014 46 Ru 0.00005 -0.00088 1.69302 47 Ru 0.00001 0.00794 -2.52355 48 Ru -0.00055 -0.00545 0.26476 49 Ru -0.00018 -0.00663 -0.32362 50 Ru 0.00256 -0.02378 0.03093 51 Ru 0.00092 -0.00212 -0.03592 52 Ru 0.00999 -0.04725 -0.30862 53 Ru 0.01911 0.07269 0.01326 54 Ru 0.00008 -0.01057 1.67906 55 Ru 0.00001 0.00012 -2.47667 56 Ru 0.00025 -0.08271 0.46195 57 Ru 0.00022 0.00031 -0.33562 58 Ru 0.00206 -0.04221 -0.06262 59 Ru 0.00272 0.00086 -0.06235 60 Ru -0.02477 -0.05206 0.02261 61 Ru 0.00014 0.01130 1.68048 62 Ru -0.00012 -0.00887 -2.52322 63 Ru -0.00028 0.06791 0.46243 64 Ru 0.00043 0.01312 -0.32603 65 Ru 0.00563 -0.01468 -0.05584 66 Ru 0.00115 -0.03659 -0.02574 67 Ru 0.02732 -0.09283 -0.01167 68 O -0.00176 -0.00702 0.34416 69 Ni -0.01115 -0.06083 -0.02006 70 Ni -0.01799 -0.06869 0.00676 71 O -0.00855 0.01265 -0.00544 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197436 -0.002708 20.148259 ( 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 -0.000357 -0.006174 23.424608 ( 0.0000, 0.0000, 0.0000) 9 O 3.197165 -0.003823 22.812495 ( 0.0000, 0.0000, 0.0000) 10 O 1.242989 1.532586 21.423009 ( 0.0000, 0.0000, 0.0000) 11 O 5.151725 1.532263 21.423044 ( 0.0000, 0.0000, 0.0000) 12 O 4.454942 1.536510 24.815159 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197592 3.095937 20.177782 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001965 3.078944 23.363647 ( 0.0000, 0.0000, 0.0000) 22 O 3.197810 3.077169 22.604009 ( 0.0000, 0.0000, 0.0000) 23 O 1.240946 4.656800 21.422990 ( 0.0000, 0.0000, 0.0000) 24 O 5.154149 4.656954 21.422594 ( 0.0000, 0.0000, 0.0000) 25 O -0.004831 3.151291 25.892183 ( 0.0000, 0.0000, 0.0000) 26 O 4.454291 4.648274 24.706118 ( 0.0000, 0.0000, 0.0000) 27 O 1.933027 4.648384 24.702456 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197451 6.224514 20.177835 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001878 6.226639 23.361578 ( 0.0000, 0.0000, 0.0000) 37 O 3.197992 6.242609 22.603400 ( 0.0000, 0.0000, 0.0000) 38 O 1.242317 7.787086 21.422554 ( 0.0000, 0.0000, 0.0000) 39 O 5.152592 7.787163 21.422417 ( 0.0000, 0.0000, 0.0000) 40 O -0.003892 6.152217 25.894980 ( 0.0000, 0.0000, 0.0000) 41 O 4.461374 7.774192 24.805329 ( 0.0000, 0.0000, 0.0000) 42 O 1.933252 7.760916 24.802699 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000296 -0.003048 21.421111 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197101 1.498359 21.476237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193568 -0.008611 25.002467 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002890 1.603002 24.622996 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000432 3.088894 21.417908 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197481 4.659948 21.430104 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002620 4.653396 24.825370 ( 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 6.228556 21.416250 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197337 7.821911 21.475644 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000154 7.701685 24.619156 ( 0.0000, 0.0000, 0.0000) 68 O 3.177988 -0.019759 26.703950 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197284 6.190761 24.565832 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195592 3.117640 24.566885 ( 0.0000, 0.0000, 1.1000) 71 O 1.933142 1.539646 24.805921 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:13:40 -2.75 +inf -514.724545 4 1 +3.5063 iter: 2 17:14:39 -1.61 -1.77 -569.076786 35 1 +4.7139 iter: 3 17:15:38 -1.94 -1.30 -511.292896 36 1 +2.0053 iter: 4 17:16:36 -2.59 -2.20 -510.764787 4 1 +2.2258 iter: 5 17:17:34 -2.82 -2.60 -510.685451 3 1 +2.4430 iter: 6 17:18:33 -3.79 -2.90 -510.687977 2 1 +2.4574 iter: 7 17:19:31 -3.76 -3.01 -510.681411 3 1 +2.5448 iter: 8 17:20:30 -4.30 -3.21 -510.682318 2 1 +2.5451 iter: 9 17:21:28 -4.22 -3.37 -510.689339 3 1 +2.5238 iter: 10 17:22:27 -4.27 -3.42 -510.691125 2 1 +2.4956 iter: 11 17:23:25 -4.74 -3.47 -510.691855 2 1 +2.4977 iter: 12 17:24:23 -5.48 -3.53 -510.691595 2 1 +2.4836 iter: 13 17:25:22 -5.59 -3.52 -510.691669 2 1 +2.4779 iter: 14 17:26:20 -5.47 -3.57 -510.691617 2 1 +2.4741 iter: 15 17:27:19 -5.46 -3.63 -510.690784 2 1 +2.4723 iter: 16 17:28:17 -5.75 -3.67 -510.691162 2 1 +2.4392 iter: 17 17:29:16 -5.61 -3.54 -510.690016 2 1 +2.4440 iter: 18 17:30:14 -5.80 -3.79 -510.689958 2 1 +2.4339 iter: 19 17:31:13 -5.68 -3.82 -510.690079 2 1 +2.3929 iter: 20 17:32:11 -5.69 -3.89 -510.690127 2 1 +2.3769 iter: 21 17:33:10 -6.54 -4.01 -510.690076 2 1 +2.3812 Converged after 21 iterations. Dipole moment: (-56.134070, -41.017759, -0.147865) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.395978) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001497) 1 O ( 0.000000, 0.000000, 0.032254) 2 O ( 0.000000, 0.000000, -0.012670) 3 O ( 0.000000, 0.000000, -0.012670) 4 O ( 0.000000, 0.000000, -0.029865) 5 O ( 0.000000, 0.000000, 0.000943) 6 O ( 0.000000, 0.000000, 0.000592) 7 O ( 0.000000, 0.000000, 0.000566) 8 O ( 0.000000, 0.000000, -0.008003) 9 O ( 0.000000, 0.000000, -0.011451) 10 O ( 0.000000, 0.000000, 0.000647) 11 O ( 0.000000, 0.000000, 0.000734) 12 O ( 0.000000, 0.000000, -0.001990) 13 O ( 0.000000, 0.000000, -0.003777) 14 O ( 0.000000, 0.000000, 0.029607) 15 O ( 0.000000, 0.000000, -0.015798) 16 O ( 0.000000, 0.000000, -0.015791) 17 O ( 0.000000, 0.000000, -0.009570) 18 O ( 0.000000, 0.000000, 0.001820) 19 O ( 0.000000, 0.000000, -0.001751) 20 O ( 0.000000, 0.000000, -0.001775) 21 O ( 0.000000, 0.000000, -0.007066) 22 O ( 0.000000, 0.000000, 0.072783) 23 O ( 0.000000, 0.000000, 0.003652) 24 O ( 0.000000, 0.000000, 0.003592) 25 O ( 0.000000, 0.000000, -0.158738) 26 O ( 0.000000, 0.000000, 0.062832) 27 O ( 0.000000, 0.000000, 0.060273) 28 O ( 0.000000, 0.000000, -0.004033) 29 O ( 0.000000, 0.000000, 0.029603) 30 O ( 0.000000, 0.000000, -0.012758) 31 O ( 0.000000, 0.000000, -0.012753) 32 O ( 0.000000, 0.000000, -0.009557) 33 O ( 0.000000, 0.000000, 0.001843) 34 O ( 0.000000, 0.000000, 0.000554) 35 O ( 0.000000, 0.000000, 0.000552) 36 O ( 0.000000, 0.000000, -0.008081) 37 O ( 0.000000, 0.000000, 0.072797) 38 O ( 0.000000, 0.000000, 0.000663) 39 O ( 0.000000, 0.000000, 0.000757) 40 O ( 0.000000, 0.000000, -0.159294) 41 O ( 0.000000, 0.000000, -0.002576) 42 O ( 0.000000, 0.000000, -0.002152) 43 O ( 0.000000, 0.000000, 0.161572) 44 O ( 0.000000, 0.000000, 0.158516) 45 O ( 0.000000, 0.000000, 0.158763) 46 Ru ( 0.000000, 0.000000, -0.138626) 47 Ru ( 0.000000, 0.000000, 0.638881) 48 Ru ( 0.000000, 0.000000, -0.086742) 49 Ru ( 0.000000, 0.000000, 0.025531) 50 Ru ( 0.000000, 0.000000, -0.080972) 51 Ru ( 0.000000, 0.000000, -0.080093) 52 Ru ( 0.000000, 0.000000, -0.014929) 53 Ru ( 0.000000, 0.000000, -0.228854) 54 Ru ( 0.000000, 0.000000, -0.214433) 55 Ru ( 0.000000, 0.000000, 0.624092) 56 Ru ( 0.000000, 0.000000, -0.078014) 57 Ru ( 0.000000, 0.000000, -0.037096) 58 Ru ( 0.000000, 0.000000, 0.174675) 59 Ru ( 0.000000, 0.000000, -0.047259) 60 Ru ( 0.000000, 0.000000, -1.064764) 61 Ru ( 0.000000, 0.000000, -0.216087) 62 Ru ( 0.000000, 0.000000, 0.639604) 63 Ru ( 0.000000, 0.000000, -0.078625) 64 Ru ( 0.000000, 0.000000, 0.024185) 65 Ru ( 0.000000, 0.000000, 0.177450) 66 Ru ( 0.000000, 0.000000, -0.080932) 67 Ru ( 0.000000, 0.000000, -0.243352) 68 O ( 0.000000, 0.000000, -0.025806) 69 Ni ( 0.000000, 0.000000, 1.169670) 70 Ni ( 0.000000, 0.000000, 1.166422) 71 O ( 0.000000, 0.000000, -0.002184) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.267108 Potential: -538.578722 External: +0.000000 XC: -380.048212 Entropy (-ST): -0.337251 Local: +22.838377 -------------------------- Free energy: -510.858701 Extrapolated: -510.690076 Dipole-layer corrected work functions: 5.629436, 6.078045 eV Spin contamination: 3.721631 electrons Fermi level: -5.85374 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04020 0.32552 -5.83837 0.14124 0 335 -5.93853 0.28166 -5.80240 0.08790 0 336 -5.89387 0.23018 -5.79780 0.08208 0 337 -5.84964 0.15983 -5.72668 0.02434 1 334 -5.98086 0.30902 -5.86434 0.18426 1 335 -5.95912 0.29721 -5.80953 0.09744 1 336 -5.91150 0.25349 -5.76727 0.05022 1 337 -5.83973 0.14347 -5.75020 0.03733 No gap Forces in eV/Ang: 0 O 0.00012 -0.00062 -0.34405 1 O 0.00018 0.00123 0.39800 2 O -0.48975 0.00114 -0.67850 3 O 0.48977 0.00104 -0.67854 4 O -0.00014 0.01040 -0.01751 5 O -0.00027 -0.00493 0.30466 6 O 0.02425 0.02065 -0.09373 7 O -0.02415 0.02078 -0.09403 8 O -0.01178 0.01805 -0.16854 9 O 0.00138 0.01322 0.12059 10 O -0.00120 0.02086 0.01891 11 O 0.00098 0.02219 0.01863 12 O -0.00209 0.01118 -0.00860 13 O 0.00005 -0.01174 -0.32537 14 O -0.00008 0.03393 0.37578 15 O -0.47482 -0.00009 -0.68079 16 O 0.47480 -0.00018 -0.68076 17 O 0.00015 0.00951 0.01497 18 O 0.00038 0.05960 0.32697 19 O -0.05753 -0.00179 -0.03984 20 O 0.05718 -0.00194 -0.04011 21 O -0.00291 -0.03923 0.05377 22 O -0.00187 0.03353 -0.04932 23 O -0.00406 0.01440 -0.00668 24 O -0.00777 0.01098 -0.01102 25 O -0.01488 -0.14545 0.06757 26 O -0.04022 0.14130 0.01324 27 O 0.11917 0.17493 -0.00559 28 O 0.00001 0.00765 -0.32695 29 O 0.00003 -0.03210 0.37508 30 O -0.48973 -0.00095 -0.67872 31 O 0.48978 -0.00094 -0.67868 32 O 0.00073 0.00115 0.02464 33 O 0.00013 -0.08203 0.31437 34 O 0.02361 -0.02526 -0.09366 35 O -0.02381 -0.02545 -0.09420 36 O -0.00737 0.04614 0.00273 37 O 0.00033 -0.02308 -0.02276 38 O -0.00604 0.01836 0.02032 39 O 0.00292 0.02346 0.01934 40 O 0.00100 0.13679 0.06011 41 O -0.03695 -0.04782 0.00025 42 O -0.00884 0.02072 0.00058 43 O 0.00004 0.00038 1.62135 44 O -0.00005 -0.00351 1.63608 45 O -0.00007 0.00515 1.63565 46 Ru 0.00001 -0.00046 1.65820 47 Ru -0.00001 0.00731 -2.52618 48 Ru -0.00072 -0.00610 0.24976 49 Ru -0.00025 -0.01034 -0.33621 50 Ru 0.00031 -0.01347 0.02523 51 Ru 0.00006 0.00431 -0.00608 52 Ru 0.00735 -0.01031 -0.15348 53 Ru 0.00889 0.01467 0.02207 54 Ru 0.00010 -0.00926 1.64442 55 Ru 0.00003 -0.00001 -2.48026 56 Ru 0.00005 -0.08548 0.44566 57 Ru -0.00001 0.00092 -0.35070 58 Ru 0.00168 -0.02294 -0.01345 59 Ru 0.00052 -0.00427 -0.01225 60 Ru -0.01197 0.00542 -0.06514 61 Ru 0.00013 0.00963 1.64491 62 Ru -0.00013 -0.00824 -2.52615 63 Ru -0.00035 0.07305 0.44704 64 Ru 0.00023 0.01579 -0.33743 65 Ru 0.00292 0.00138 -0.01736 66 Ru -0.00003 -0.01591 -0.01040 67 Ru 0.01059 -0.00298 0.02253 68 O 0.01046 -0.00363 0.24534 69 Ni -0.00757 -0.03673 -0.00948 70 Ni -0.01089 -0.04463 0.01003 71 O -0.03407 0.03138 -0.01701 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197453 -0.003285 20.145715 ( 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 -0.002076 -0.007192 23.397033 ( 0.0000, 0.0000, 0.0000) 9 O 3.196723 -0.000954 22.831103 ( 0.0000, 0.0000, 0.0000) 10 O 1.240120 1.538611 21.430174 ( 0.0000, 0.0000, 0.0000) 11 O 5.154783 1.538372 21.430160 ( 0.0000, 0.0000, 0.0000) 12 O 4.453424 1.536238 24.809784 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197783 3.096365 20.180200 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003337 3.077993 23.369797 ( 0.0000, 0.0000, 0.0000) 22 O 3.197680 3.082490 22.594047 ( 0.0000, 0.0000, 0.0000) 23 O 1.244627 4.658588 21.419648 ( 0.0000, 0.0000, 0.0000) 24 O 5.148942 4.658318 21.418248 ( 0.0000, 0.0000, 0.0000) 25 O -0.009524 3.115584 25.909589 ( 0.0000, 0.0000, 0.0000) 26 O 4.449052 4.672487 24.708367 ( 0.0000, 0.0000, 0.0000) 27 O 1.949593 4.679764 24.703412 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197908 6.226462 20.179912 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005387 6.217700 23.366836 ( 0.0000, 0.0000, 0.0000) 37 O 3.198610 6.236803 22.599336 ( 0.0000, 0.0000, 0.0000) 38 O 1.238768 7.786779 21.430690 ( 0.0000, 0.0000, 0.0000) 39 O 5.156128 7.787609 21.430274 ( 0.0000, 0.0000, 0.0000) 40 O -0.005190 6.179866 25.897461 ( 0.0000, 0.0000, 0.0000) 41 O 4.456285 7.756413 24.802615 ( 0.0000, 0.0000, 0.0000) 42 O 1.930086 7.758857 24.798910 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000106 -0.003738 21.421813 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197501 1.495469 21.469952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191322 -0.018535 24.987761 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003440 1.606766 24.618845 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000589 3.089996 21.410664 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197781 4.660973 21.415640 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.005408 4.638389 24.857059 ( 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 6.224340 21.411290 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197798 7.820128 21.472232 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001177 7.683274 24.615699 ( 0.0000, 0.0000, 0.0000) 68 O 3.181374 -0.021959 26.733154 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196791 6.184112 24.564661 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.192605 3.114293 24.565185 ( 0.0000, 0.0000, 1.1000) 71 O 1.927424 1.540813 24.797723 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:35:21 -1.43 +inf -518.325946 4 1 +3.4496 iter: 2 17:36:20 -1.35 -1.67 -597.260643 36 1 +2.0002 iter: 3 17:37:19 -1.60 -1.24 -511.160736 37 1 +2.3403 iter: 4 17:38:18 -2.33 -2.19 -510.650378 4 1 +2.6330 iter: 5 17:39:16 -3.01 -2.58 -510.604042 3 1 +2.5587 iter: 6 17:40:14 -2.99 -2.67 -510.679867 3 1 +2.7604 iter: 7 17:41:13 -3.42 -2.54 -510.595579 3 1 +2.6061 iter: 8 17:42:12 -3.89 -2.88 -510.595123 2 1 +2.6000 iter: 9 17:43:10 -3.91 -2.96 -510.620181 2 1 +2.5250 iter: 10 17:44:09 -3.79 -3.04 -510.633280 3 1 +2.4271 iter: 11 17:45:08 -4.42 -3.01 -510.632511 2 1 +2.4035 iter: 12 17:46:06 -4.62 -3.05 -510.634399 2 1 +2.3204 iter: 13 17:47:05 -5.09 -2.99 -510.632912 2 1 +2.3008 iter: 14 17:48:03 -4.57 -3.00 -510.624623 2 1 +2.2806 iter: 15 17:49:02 -4.50 -3.13 -510.627064 2 1 +2.2023 iter: 16 17:50:01 -4.27 -3.06 -510.625887 2 1 +2.2958 iter: 17 17:51:00 -4.52 -3.11 -510.621996 2 1 +2.2732 iter: 18 17:51:58 -4.83 -3.21 -510.620479 2 1 +2.2783 iter: 19 17:52:57 -4.85 -3.24 -510.621080 2 1 +2.2321 iter: 20 17:53:55 -5.13 -3.23 -510.619296 2 1 +2.2778 iter: 21 17:54:54 -4.78 -3.32 -510.617080 2 1 +2.2586 iter: 22 17:55:52 -4.75 -3.58 -510.616838 2 1 +2.2513 iter: 23 17:56:51 -5.03 -3.67 -510.616831 2 1 +2.2272 iter: 24 17:57:50 -5.82 -3.66 -510.617029 2 1 +2.2543 iter: 25 17:58:48 -5.93 -3.65 -510.616747 2 1 +2.2282 iter: 26 17:59:47 -6.03 -3.74 -510.616858 2 1 +2.2250 iter: 27 18:00:46 -6.16 -3.77 -510.616908 2 1 +2.2208 iter: 28 18:01:45 -6.14 -3.87 -510.616899 2 1 +2.2047 iter: 29 18:02:43 -6.07 -3.95 -510.617049 2 1 +2.1910 iter: 30 18:03:42 -6.75 -3.93 -510.616939 2 1 +2.1912 iter: 31 18:04:40 -6.98 -4.02 -510.616994 2 1 +2.1894 Converged after 31 iterations. Dipole moment: (-55.346981, -40.348634, -0.177774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.194043) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003572) 1 O ( 0.000000, 0.000000, 0.032064) 2 O ( 0.000000, 0.000000, -0.015601) 3 O ( 0.000000, 0.000000, -0.015606) 4 O ( 0.000000, 0.000000, -0.030165) 5 O ( 0.000000, 0.000000, 0.001768) 6 O ( 0.000000, 0.000000, 0.000393) 7 O ( 0.000000, 0.000000, 0.000389) 8 O ( 0.000000, 0.000000, -0.008481) 9 O ( 0.000000, 0.000000, -0.014758) 10 O ( 0.000000, 0.000000, 0.000534) 11 O ( 0.000000, 0.000000, 0.000689) 12 O ( 0.000000, 0.000000, 0.000192) 13 O ( 0.000000, 0.000000, -0.005451) 14 O ( 0.000000, 0.000000, 0.029096) 15 O ( 0.000000, 0.000000, -0.018754) 16 O ( 0.000000, 0.000000, -0.018728) 17 O ( 0.000000, 0.000000, -0.009332) 18 O ( 0.000000, 0.000000, 0.003645) 19 O ( 0.000000, 0.000000, -0.001843) 20 O ( 0.000000, 0.000000, -0.001890) 21 O ( 0.000000, 0.000000, -0.015501) 22 O ( 0.000000, 0.000000, 0.071810) 23 O ( 0.000000, 0.000000, 0.003384) 24 O ( 0.000000, 0.000000, 0.003318) 25 O ( 0.000000, 0.000000, -0.150848) 26 O ( 0.000000, 0.000000, 0.052505) 27 O ( 0.000000, 0.000000, 0.058986) 28 O ( 0.000000, 0.000000, -0.005774) 29 O ( 0.000000, 0.000000, 0.029153) 30 O ( 0.000000, 0.000000, -0.015634) 31 O ( 0.000000, 0.000000, -0.015652) 32 O ( 0.000000, 0.000000, -0.009083) 33 O ( 0.000000, 0.000000, 0.002602) 34 O ( 0.000000, 0.000000, 0.000338) 35 O ( 0.000000, 0.000000, 0.000329) 36 O ( 0.000000, 0.000000, -0.009017) 37 O ( 0.000000, 0.000000, 0.073274) 38 O ( 0.000000, 0.000000, 0.000278) 39 O ( 0.000000, 0.000000, 0.000344) 40 O ( 0.000000, 0.000000, -0.156799) 41 O ( 0.000000, 0.000000, 0.000474) 42 O ( 0.000000, 0.000000, -0.000205) 43 O ( 0.000000, 0.000000, 0.162187) 44 O ( 0.000000, 0.000000, 0.160073) 45 O ( 0.000000, 0.000000, 0.159430) 46 Ru ( 0.000000, 0.000000, -0.178828) 47 Ru ( 0.000000, 0.000000, 0.646043) 48 Ru ( 0.000000, 0.000000, -0.082658) 49 Ru ( 0.000000, 0.000000, 0.027594) 50 Ru ( 0.000000, 0.000000, -0.076389) 51 Ru ( 0.000000, 0.000000, -0.108438) 52 Ru ( 0.000000, 0.000000, -0.023231) 53 Ru ( 0.000000, 0.000000, -0.224019) 54 Ru ( 0.000000, 0.000000, -0.250653) 55 Ru ( 0.000000, 0.000000, 0.629305) 56 Ru ( 0.000000, 0.000000, -0.081078) 57 Ru ( 0.000000, 0.000000, -0.030808) 58 Ru ( 0.000000, 0.000000, 0.167747) 59 Ru ( 0.000000, 0.000000, -0.033642) 60 Ru ( 0.000000, 0.000000, -1.094805) 61 Ru ( 0.000000, 0.000000, -0.253503) 62 Ru ( 0.000000, 0.000000, 0.645761) 63 Ru ( 0.000000, 0.000000, -0.081302) 64 Ru ( 0.000000, 0.000000, 0.026123) 65 Ru ( 0.000000, 0.000000, 0.163951) 66 Ru ( 0.000000, 0.000000, -0.097715) 67 Ru ( 0.000000, 0.000000, -0.208295) 68 O ( 0.000000, 0.000000, -0.033248) 69 Ni ( 0.000000, 0.000000, 1.142763) 70 Ni ( 0.000000, 0.000000, 1.166583) 71 O ( 0.000000, 0.000000, 0.000671) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +379.569835 Potential: -533.669260 External: +0.000000 XC: -379.198270 Entropy (-ST): -0.341204 Local: +22.851302 -------------------------- Free energy: -510.787596 Extrapolated: -510.616994 Dipole-layer corrected work functions: 5.625959, 6.165309 eV Spin contamination: 3.881876 electrons Fermi level: -5.89563 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07762 0.32480 -5.87828 0.13803 0 335 -5.97656 0.27820 -5.85085 0.09664 0 336 -5.92856 0.21964 -5.83557 0.07708 0 337 -5.89203 0.16066 -5.77355 0.02668 1 334 -6.02067 0.30807 -5.91398 0.19690 1 335 -5.99251 0.29136 -5.86022 0.10999 1 336 -5.95011 0.24943 -5.82037 0.06055 1 337 -5.87147 0.12716 -5.79707 0.04075 No gap Forces in eV/Ang: 0 O -0.00011 0.00071 -0.32053 1 O 0.00026 0.00253 0.39099 2 O -0.48830 0.00092 -0.67807 3 O 0.48809 0.00082 -0.67808 4 O 0.00003 -0.01675 -0.00609 5 O 0.00161 -0.00779 0.30987 6 O 0.02390 0.02615 -0.08365 7 O -0.02370 0.02664 -0.08380 8 O -0.00138 -0.09210 0.37946 9 O 0.00045 -0.05447 -0.20806 10 O 0.03686 -0.10170 -0.10751 11 O -0.03742 -0.10424 -0.11383 12 O 0.05134 -0.04935 -0.00087 13 O 0.00050 -0.00572 -0.30926 14 O 0.00008 0.03670 0.36245 15 O -0.47388 0.00081 -0.68098 16 O 0.47380 0.00097 -0.68126 17 O -0.00245 -0.07760 -0.15131 18 O 0.00076 0.05089 0.28288 19 O -0.06043 -0.00293 -0.02362 20 O 0.06136 -0.00278 -0.02244 21 O 0.00451 0.16328 -0.04541 22 O 0.00032 -0.06941 0.04696 23 O -0.09538 -0.03730 -0.04686 24 O 0.12636 -0.03792 -0.03789 25 O 0.03508 0.35508 0.08160 26 O 0.15238 -0.30313 0.11696 27 O -0.30064 -0.38325 0.15096 28 O 0.00011 -0.00209 -0.30581 29 O -0.00004 -0.03506 0.36955 30 O -0.48687 -0.00195 -0.67789 31 O 0.48688 -0.00187 -0.67781 32 O -0.00180 0.05762 -0.11095 33 O 0.00223 -0.07432 0.29066 34 O 0.02656 -0.02807 -0.08597 35 O -0.02637 -0.02883 -0.08577 36 O 0.00319 -0.11538 -0.11854 37 O -0.00224 0.07470 -0.08471 38 O 0.06614 -0.03707 -0.08251 39 O -0.06394 -0.04319 -0.09224 40 O 0.00649 -0.30576 0.02917 41 O 0.05446 0.04588 -0.03610 42 O 0.01553 -0.03063 -0.03293 43 O 0.00004 0.00025 1.63336 44 O -0.00006 -0.00258 1.64454 45 O 0.00013 0.00299 1.64574 46 Ru -0.00002 0.00048 1.66915 47 Ru 0.00009 0.01311 -2.51921 48 Ru -0.00096 -0.01238 0.19658 49 Ru -0.00073 -0.03418 -0.35522 50 Ru -0.00355 0.08123 -0.02031 51 Ru -0.00411 0.05533 0.24763 52 Ru 0.03644 0.15015 1.35752 53 Ru -0.06760 -0.27395 -0.11522 54 Ru 0.00024 -0.01089 1.66381 55 Ru 0.00014 -0.00242 -2.46834 56 Ru -0.00028 -0.09842 0.41502 57 Ru -0.00218 0.00740 -0.37670 58 Ru 0.00128 0.08178 0.24353 59 Ru -0.01572 -0.03482 0.28641 60 Ru 0.10491 0.26632 -0.21464 61 Ru 0.00011 0.01035 1.65816 62 Ru -0.00021 -0.01180 -2.52142 63 Ru -0.00033 0.09691 0.40883 64 Ru -0.00065 0.03981 -0.35075 65 Ru -0.01238 0.11831 0.21996 66 Ru -0.00730 0.09055 0.22088 67 Ru -0.11345 0.37901 -0.02267 68 O 0.01533 -0.00107 -1.40330 69 Ni 0.00790 0.27700 0.01194 70 Ni 0.02577 0.17347 -0.06584 71 O 0.04251 -0.07852 0.06539 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197408 -0.002577 20.147127 ( 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 -0.001197 -0.005379 23.416563 ( 0.0000, 0.0000, 0.0000) 9 O 3.197329 -0.003248 22.817231 ( 0.0000, 0.0000, 0.0000) 10 O 1.243353 1.533486 21.423560 ( 0.0000, 0.0000, 0.0000) 11 O 5.151424 1.533261 21.423581 ( 0.0000, 0.0000, 0.0000) 12 O 4.455689 1.536377 24.814625 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197595 3.095742 20.177181 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001895 3.078861 23.364794 ( 0.0000, 0.0000, 0.0000) 22 O 3.197704 3.079498 22.601709 ( 0.0000, 0.0000, 0.0000) 23 O 1.240413 4.657324 21.421124 ( 0.0000, 0.0000, 0.0000) 24 O 5.154180 4.657270 21.420463 ( 0.0000, 0.0000, 0.0000) 25 O -0.005626 3.142911 25.900535 ( 0.0000, 0.0000, 0.0000) 26 O 4.452943 4.654342 24.706181 ( 0.0000, 0.0000, 0.0000) 27 O 1.938685 4.656005 24.702254 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197469 6.225750 20.177679 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002102 6.226532 23.360177 ( 0.0000, 0.0000, 0.0000) 37 O 3.197994 6.241657 22.602270 ( 0.0000, 0.0000, 0.0000) 38 O 1.242418 7.788036 21.423512 ( 0.0000, 0.0000, 0.0000) 39 O 5.152361 7.788391 21.423325 ( 0.0000, 0.0000, 0.0000) 40 O -0.003624 6.157110 25.899858 ( 0.0000, 0.0000, 0.0000) 41 O 4.459996 7.771442 24.804315 ( 0.0000, 0.0000, 0.0000) 42 O 1.932443 7.761304 24.801788 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000284 -0.003026 21.419458 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197168 1.496207 21.476004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194250 -0.010022 25.006057 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002960 1.603530 24.621076 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000273 3.089216 21.416425 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197271 4.659875 21.427171 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001019 4.650321 24.832351 ( 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 6.228633 21.414722 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197301 7.824062 21.476502 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000488 7.703147 24.615628 ( 0.0000, 0.0000, 0.0000) 68 O 3.178492 -0.020147 26.709831 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196806 6.190434 24.563919 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194974 3.115519 24.567043 ( 0.0000, 0.0000, 1.1000) 71 O 1.930661 1.540670 24.804870 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:06:52 -1.65 +inf -511.429111 3 1 +2.3011 iter: 2 18:07:51 -2.29 -2.28 -513.047788 4 1 +2.9006 iter: 3 18:08:49 -2.67 -1.89 -511.452727 4 1 +1.7483 iter: 4 18:09:47 -3.29 -2.20 -510.809709 3 1 +2.2974 iter: 5 18:10:46 -3.53 -2.59 -510.723076 3 1 +2.3917 iter: 6 18:11:44 -3.69 -2.84 -510.701781 3 1 +2.3388 iter: 7 18:12:42 -4.46 -2.93 -510.702849 3 1 +2.4071 iter: 8 18:13:41 -4.35 -2.98 -510.698166 3 1 +2.3785 iter: 9 18:14:39 -4.28 -3.00 -510.690163 2 1 +2.3488 iter: 10 18:15:38 -4.29 -3.16 -510.689833 2 1 +2.2897 iter: 11 18:16:36 -4.21 -3.25 -510.692292 2 1 +2.2643 iter: 12 18:17:34 -4.83 -3.21 -510.692897 2 1 +2.2359 iter: 13 18:18:33 -4.72 -3.21 -510.692480 2 1 +2.2909 iter: 14 18:19:31 -4.76 -3.30 -510.690970 2 1 +2.2888 iter: 15 18:20:30 -4.75 -3.45 -510.690536 2 1 +2.2863 iter: 16 18:21:28 -4.85 -3.59 -510.690474 2 1 +2.2610 iter: 17 18:22:26 -5.83 -3.55 -510.690257 2 1 +2.2815 iter: 18 18:23:25 -5.73 -3.62 -510.689680 2 1 +2.2623 iter: 19 18:24:23 -5.73 -3.71 -510.689494 2 1 +2.2605 iter: 20 18:25:21 -5.86 -3.77 -510.689532 2 1 +2.2509 iter: 21 18:26:20 -5.79 -3.85 -510.689991 2 1 +2.2545 iter: 22 18:27:19 -6.32 -3.79 -510.689641 2 1 +2.2436 iter: 23 18:28:17 -6.58 -3.94 -510.689810 2 1 +2.2466 iter: 24 18:29:15 -6.29 -3.97 -510.690063 2 1 +2.2489 iter: 25 18:30:13 -6.26 -4.01 -510.689927 1 1 +2.2453 Converged after 25 iterations. Dipole moment: (-56.116035, -41.020127, -0.153066) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.248022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003732) 1 O ( 0.000000, 0.000000, 0.031976) 2 O ( 0.000000, 0.000000, -0.015700) 3 O ( 0.000000, 0.000000, -0.015695) 4 O ( 0.000000, 0.000000, -0.030864) 5 O ( 0.000000, 0.000000, 0.001793) 6 O ( 0.000000, 0.000000, 0.000496) 7 O ( 0.000000, 0.000000, 0.000477) 8 O ( 0.000000, 0.000000, -0.008016) 9 O ( 0.000000, 0.000000, -0.012956) 10 O ( 0.000000, 0.000000, 0.000664) 11 O ( 0.000000, 0.000000, 0.000775) 12 O ( 0.000000, 0.000000, -0.001890) 13 O ( 0.000000, 0.000000, -0.005406) 14 O ( 0.000000, 0.000000, 0.029326) 15 O ( 0.000000, 0.000000, -0.018573) 16 O ( 0.000000, 0.000000, -0.018564) 17 O ( 0.000000, 0.000000, -0.009554) 18 O ( 0.000000, 0.000000, 0.002976) 19 O ( 0.000000, 0.000000, -0.001808) 20 O ( 0.000000, 0.000000, -0.001847) 21 O ( 0.000000, 0.000000, -0.009097) 22 O ( 0.000000, 0.000000, 0.072583) 23 O ( 0.000000, 0.000000, 0.003662) 24 O ( 0.000000, 0.000000, 0.003596) 25 O ( 0.000000, 0.000000, -0.157338) 26 O ( 0.000000, 0.000000, 0.062913) 27 O ( 0.000000, 0.000000, 0.060972) 28 O ( 0.000000, 0.000000, -0.005741) 29 O ( 0.000000, 0.000000, 0.029338) 30 O ( 0.000000, 0.000000, -0.015784) 31 O ( 0.000000, 0.000000, -0.015780) 32 O ( 0.000000, 0.000000, -0.009412) 33 O ( 0.000000, 0.000000, 0.002751) 34 O ( 0.000000, 0.000000, 0.000456) 35 O ( 0.000000, 0.000000, 0.000451) 36 O ( 0.000000, 0.000000, -0.008842) 37 O ( 0.000000, 0.000000, 0.072812) 38 O ( 0.000000, 0.000000, 0.000598) 39 O ( 0.000000, 0.000000, 0.000707) 40 O ( 0.000000, 0.000000, -0.161822) 41 O ( 0.000000, 0.000000, -0.001953) 42 O ( 0.000000, 0.000000, -0.001828) 43 O ( 0.000000, 0.000000, 0.162528) 44 O ( 0.000000, 0.000000, 0.159858) 45 O ( 0.000000, 0.000000, 0.159880) 46 Ru ( 0.000000, 0.000000, -0.181784) 47 Ru ( 0.000000, 0.000000, 0.645592) 48 Ru ( 0.000000, 0.000000, -0.084299) 49 Ru ( 0.000000, 0.000000, 0.028349) 50 Ru ( 0.000000, 0.000000, -0.074065) 51 Ru ( 0.000000, 0.000000, -0.095397) 52 Ru ( 0.000000, 0.000000, -0.012511) 53 Ru ( 0.000000, 0.000000, -0.231287) 54 Ru ( 0.000000, 0.000000, -0.249782) 55 Ru ( 0.000000, 0.000000, 0.633237) 56 Ru ( 0.000000, 0.000000, -0.081369) 57 Ru ( 0.000000, 0.000000, -0.033471) 58 Ru ( 0.000000, 0.000000, 0.172753) 59 Ru ( 0.000000, 0.000000, -0.036923) 60 Ru ( 0.000000, 0.000000, -1.079618) 61 Ru ( 0.000000, 0.000000, -0.252318) 62 Ru ( 0.000000, 0.000000, 0.646576) 63 Ru ( 0.000000, 0.000000, -0.082433) 64 Ru ( 0.000000, 0.000000, 0.027380) 65 Ru ( 0.000000, 0.000000, 0.171162) 66 Ru ( 0.000000, 0.000000, -0.093014) 67 Ru ( 0.000000, 0.000000, -0.237732) 68 O ( 0.000000, 0.000000, -0.024455) 69 Ni ( 0.000000, 0.000000, 1.167337) 70 Ni ( 0.000000, 0.000000, 1.166597) 71 O ( 0.000000, 0.000000, -0.002063) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +382.823319 Potential: -536.373848 External: +0.000000 XC: -379.784669 Entropy (-ST): -0.337871 Local: +22.814207 -------------------------- Free energy: -510.858863 Extrapolated: -510.689927 Dipole-layer corrected work functions: 5.627534, 6.091924 eV Spin contamination: 3.888976 electrons Fermi level: -5.85973 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04348 0.32509 -5.84556 0.14321 0 335 -5.94047 0.27803 -5.81514 0.09692 0 336 -5.89799 0.22749 -5.80384 0.08214 0 337 -5.85430 0.15763 -5.73650 0.02613 1 334 -5.98486 0.30811 -5.87589 0.19337 1 335 -5.96135 0.29472 -5.82028 0.10412 1 336 -5.91518 0.25065 -5.77552 0.05218 1 337 -5.83584 0.12759 -5.76023 0.04009 No gap Forces in eV/Ang: 0 O 0.00014 0.00089 -0.32563 1 O 0.00023 0.00160 0.39377 2 O -0.48520 0.00091 -0.68257 3 O 0.48519 0.00085 -0.68260 4 O -0.00025 0.00293 -0.00452 5 O 0.00014 -0.00648 0.29064 6 O 0.02612 0.02136 -0.09365 7 O -0.02608 0.02152 -0.09393 8 O -0.00569 0.00443 0.00834 9 O 0.00183 0.00887 0.04512 10 O -0.01173 -0.00436 -0.00247 11 O 0.01333 -0.00450 -0.00250 12 O -0.02079 -0.01087 0.01824 13 O 0.00003 -0.01072 -0.30855 14 O -0.00013 0.03459 0.37042 15 O -0.47123 0.00022 -0.68522 16 O 0.47119 0.00018 -0.68516 17 O -0.00117 -0.01214 0.01305 18 O 0.00135 0.05527 0.31194 19 O -0.05806 -0.00133 -0.03829 20 O 0.05785 -0.00153 -0.03834 21 O -0.00090 -0.00135 0.01300 22 O -0.00210 -0.04018 -0.01451 23 O 0.01131 0.00464 -0.00223 24 O -0.00716 0.00474 -0.00348 25 O 0.00379 0.03196 -0.01438 26 O 0.03944 -0.03200 0.03558 27 O -0.05531 -0.03292 0.02574 28 O -0.00003 0.00558 -0.30891 29 O -0.00002 -0.03323 0.37142 30 O -0.48468 -0.00102 -0.68262 31 O 0.48473 -0.00103 -0.68259 32 O -0.00037 0.00534 0.01579 33 O 0.00111 -0.07606 0.30059 34 O 0.02617 -0.02569 -0.09411 35 O -0.02628 -0.02583 -0.09456 36 O 0.00036 0.02992 0.03569 37 O -0.00120 0.00962 -0.05307 38 O -0.00498 -0.00048 -0.00245 39 O 0.00630 -0.00232 -0.00264 40 O -0.00585 -0.01950 -0.06791 41 O -0.00384 -0.00200 0.02591 42 O 0.00147 0.03318 0.02360 43 O 0.00004 0.00049 1.63543 44 O -0.00007 -0.00323 1.64753 45 O -0.00008 0.00438 1.64706 46 Ru 0.00004 0.00021 1.66704 47 Ru -0.00002 0.00978 -2.52968 48 Ru -0.00087 -0.00683 0.23533 49 Ru -0.00024 -0.01054 -0.34255 50 Ru -0.00235 0.00906 0.05000 51 Ru 0.00096 0.06939 0.02008 52 Ru -0.02177 -0.01055 -0.15156 53 Ru 0.00165 0.01022 0.02390 54 Ru 0.00016 -0.00962 1.65500 55 Ru 0.00009 -0.00081 -2.48277 56 Ru 0.00019 -0.08661 0.43513 57 Ru -0.00051 0.00165 -0.35607 58 Ru -0.00602 -0.03026 0.00616 59 Ru 0.00572 0.01592 0.01058 60 Ru -0.04198 0.08317 0.02150 61 Ru 0.00016 0.00915 1.65414 62 Ru -0.00016 -0.01001 -2.52995 63 Ru -0.00012 0.07888 0.44198 64 Ru 0.00008 0.01635 -0.34399 65 Ru -0.00721 0.02147 0.00890 66 Ru 0.00140 -0.06149 0.00027 67 Ru 0.00868 -0.09706 0.05864 68 O 0.00589 0.00189 0.08661 69 Ni 0.00760 -0.00084 0.01018 70 Ni 0.00722 0.04198 -0.01545 71 O 0.03488 -0.02204 0.02561 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197413 -0.002608 20.147028 ( 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 -0.001226 -0.005573 23.415967 ( 0.0000, 0.0000, 0.0000) 9 O 3.197301 -0.003087 22.817847 ( 0.0000, 0.0000, 0.0000) 10 O 1.242920 1.533637 21.423765 ( 0.0000, 0.0000, 0.0000) 11 O 5.151881 1.533396 21.423781 ( 0.0000, 0.0000, 0.0000) 12 O 4.455209 1.536386 24.814460 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197590 3.095721 20.177390 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002006 3.079390 23.364741 ( 0.0000, 0.0000, 0.0000) 22 O 3.197683 3.078828 22.601567 ( 0.0000, 0.0000, 0.0000) 23 O 1.240987 4.657340 21.421094 ( 0.0000, 0.0000, 0.0000) 24 O 5.153687 4.657284 21.420419 ( 0.0000, 0.0000, 0.0000) 25 O -0.005665 3.142898 25.900446 ( 0.0000, 0.0000, 0.0000) 26 O 4.453761 4.654256 24.706630 ( 0.0000, 0.0000, 0.0000) 27 O 1.937634 4.655989 24.702576 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197493 6.225770 20.177823 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002277 6.225951 23.360795 ( 0.0000, 0.0000, 0.0000) 37 O 3.198022 6.241734 22.601647 ( 0.0000, 0.0000, 0.0000) 38 O 1.242113 7.787741 21.423676 ( 0.0000, 0.0000, 0.0000) 39 O 5.152693 7.788073 21.423464 ( 0.0000, 0.0000, 0.0000) 40 O -0.003897 6.157387 25.898148 ( 0.0000, 0.0000, 0.0000) 41 O 4.459897 7.770528 24.804465 ( 0.0000, 0.0000, 0.0000) 42 O 1.932311 7.761387 24.801863 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000326 -0.002805 21.420640 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197196 1.497214 21.475908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193573 -0.010279 25.004186 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002995 1.603767 24.620620 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000406 3.088851 21.416899 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197428 4.660094 21.427514 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002193 4.651521 24.833734 ( 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 -0.000378 6.228673 21.415291 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197357 7.823000 21.476029 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000236 7.700185 24.616258 ( 0.0000, 0.0000, 0.0000) 68 O 3.178586 -0.020268 26.710055 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197040 6.190017 24.564172 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195072 3.116808 24.566339 ( 0.0000, 0.0000, 1.1000) 71 O 1.931212 1.540425 24.804784 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:32:25 -3.51 +inf -511.016813 3 1 +1.9898 iter: 2 18:33:23 -2.84 -2.36 -513.568686 2 1 +1.4377 iter: 3 18:34:22 -3.04 -1.88 -510.689837 3 1 +2.1960 iter: 4 18:35:20 -3.81 -3.38 -510.692034 2 1 +2.2421 iter: 5 18:36:19 -4.17 -3.51 -510.691778 2 1 +2.2765 iter: 6 18:37:17 -5.02 -3.62 -510.693101 2 1 +2.3095 iter: 7 18:38:16 -5.03 -3.50 -510.690302 2 1 +2.2691 iter: 8 18:39:14 -5.81 -3.93 -510.690421 2 1 +2.2728 iter: 9 18:40:12 -6.02 -4.02 -510.690521 2 1 +2.2742 Converged after 9 iterations. Dipole moment: (-56.028517, -41.004717, -0.152801) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.275460) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003405) 1 O ( 0.000000, 0.000000, 0.031744) 2 O ( 0.000000, 0.000000, -0.015077) 3 O ( 0.000000, 0.000000, -0.015074) 4 O ( 0.000000, 0.000000, -0.030427) 5 O ( 0.000000, 0.000000, 0.001643) 6 O ( 0.000000, 0.000000, 0.000451) 7 O ( 0.000000, 0.000000, 0.000431) 8 O ( 0.000000, 0.000000, -0.008218) 9 O ( 0.000000, 0.000000, -0.013154) 10 O ( 0.000000, 0.000000, 0.000535) 11 O ( 0.000000, 0.000000, 0.000640) 12 O ( 0.000000, 0.000000, -0.001548) 13 O ( 0.000000, 0.000000, -0.005116) 14 O ( 0.000000, 0.000000, 0.029015) 15 O ( 0.000000, 0.000000, -0.018021) 16 O ( 0.000000, 0.000000, -0.018009) 17 O ( 0.000000, 0.000000, -0.009384) 18 O ( 0.000000, 0.000000, 0.002899) 19 O ( 0.000000, 0.000000, -0.001847) 20 O ( 0.000000, 0.000000, -0.001881) 21 O ( 0.000000, 0.000000, -0.009060) 22 O ( 0.000000, 0.000000, 0.072375) 23 O ( 0.000000, 0.000000, 0.003520) 24 O ( 0.000000, 0.000000, 0.003455) 25 O ( 0.000000, 0.000000, -0.156784) 26 O ( 0.000000, 0.000000, 0.061119) 27 O ( 0.000000, 0.000000, 0.059978) 28 O ( 0.000000, 0.000000, -0.005428) 29 O ( 0.000000, 0.000000, 0.029052) 30 O ( 0.000000, 0.000000, -0.015188) 31 O ( 0.000000, 0.000000, -0.015186) 32 O ( 0.000000, 0.000000, -0.009279) 33 O ( 0.000000, 0.000000, 0.002719) 34 O ( 0.000000, 0.000000, 0.000419) 35 O ( 0.000000, 0.000000, 0.000413) 36 O ( 0.000000, 0.000000, -0.009000) 37 O ( 0.000000, 0.000000, 0.072701) 38 O ( 0.000000, 0.000000, 0.000470) 39 O ( 0.000000, 0.000000, 0.000557) 40 O ( 0.000000, 0.000000, -0.159358) 41 O ( 0.000000, 0.000000, -0.001623) 42 O ( 0.000000, 0.000000, -0.001495) 43 O ( 0.000000, 0.000000, 0.162808) 44 O ( 0.000000, 0.000000, 0.160109) 45 O ( 0.000000, 0.000000, 0.160240) 46 Ru ( 0.000000, 0.000000, -0.173664) 47 Ru ( 0.000000, 0.000000, 0.644710) 48 Ru ( 0.000000, 0.000000, -0.084470) 49 Ru ( 0.000000, 0.000000, 0.027672) 50 Ru ( 0.000000, 0.000000, -0.077238) 51 Ru ( 0.000000, 0.000000, -0.093148) 52 Ru ( 0.000000, 0.000000, -0.012826) 53 Ru ( 0.000000, 0.000000, -0.227021) 54 Ru ( 0.000000, 0.000000, -0.243318) 55 Ru ( 0.000000, 0.000000, 0.632070) 56 Ru ( 0.000000, 0.000000, -0.081585) 57 Ru ( 0.000000, 0.000000, -0.032921) 58 Ru ( 0.000000, 0.000000, 0.170055) 59 Ru ( 0.000000, 0.000000, -0.038490) 60 Ru ( 0.000000, 0.000000, -1.080230) 61 Ru ( 0.000000, 0.000000, -0.246521) 62 Ru ( 0.000000, 0.000000, 0.646281) 63 Ru ( 0.000000, 0.000000, -0.082280) 64 Ru ( 0.000000, 0.000000, 0.026702) 65 Ru ( 0.000000, 0.000000, 0.169605) 66 Ru ( 0.000000, 0.000000, -0.091177) 67 Ru ( 0.000000, 0.000000, -0.230959) 68 O ( 0.000000, 0.000000, -0.024293) 69 Ni ( 0.000000, 0.000000, 1.163665) 70 Ni ( 0.000000, 0.000000, 1.166363) 71 O ( 0.000000, 0.000000, -0.001595) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.321201 Potential: -536.844426 External: +0.000000 XC: -379.828975 Entropy (-ST): -0.337713 Local: +22.830535 -------------------------- Free energy: -510.859378 Extrapolated: -510.690521 Dipole-layer corrected work functions: 5.628304, 6.091888 eV Spin contamination: 3.846664 electrons Fermi level: -5.86010 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04416 0.32514 -5.84449 0.14086 0 335 -5.94120 0.27836 -5.81386 0.09467 0 336 -5.89896 0.22837 -5.80382 0.08166 0 337 -5.85566 0.15928 -5.73578 0.02561 1 334 -5.98555 0.30826 -5.87505 0.19141 1 335 -5.96227 0.29509 -5.81957 0.10259 1 336 -5.91601 0.25122 -5.77659 0.05280 1 337 -5.83848 0.13119 -5.75979 0.03952 No gap Forces in eV/Ang: 0 O 0.00006 0.00014 -0.33136 1 O 0.00022 0.00160 0.39818 2 O -0.49043 0.00115 -0.68127 3 O 0.49042 0.00108 -0.68131 4 O -0.00012 -0.00693 -0.03128 5 O 0.00034 -0.00438 0.27467 6 O 0.02508 0.02229 -0.09594 7 O -0.02505 0.02247 -0.09617 8 O -0.00654 0.03466 -0.00531 9 O 0.00240 0.00918 0.06734 10 O -0.02214 -0.00427 -0.00821 11 O 0.02404 -0.00215 -0.00913 12 O -0.00558 -0.02621 0.00306 13 O -0.00009 -0.01049 -0.31384 14 O -0.00004 0.03486 0.37629 15 O -0.47728 0.00032 -0.68325 16 O 0.47724 0.00030 -0.68327 17 O -0.00118 -0.04089 0.01055 18 O 0.00072 0.05488 0.29335 19 O -0.05857 -0.00154 -0.03900 20 O 0.05840 -0.00167 -0.03885 21 O -0.00230 -0.01057 -0.03940 22 O -0.00041 -0.06818 -0.00048 23 O 0.01986 0.00228 -0.00432 24 O -0.01359 0.00373 -0.00512 25 O 0.00631 0.07316 0.00052 26 O 0.07000 -0.08807 0.02540 27 O -0.09047 -0.09716 0.01440 28 O -0.00013 0.00618 -0.31427 29 O 0.00003 -0.03333 0.37724 30 O -0.49011 -0.00138 -0.68149 31 O 0.49016 -0.00138 -0.68146 32 O -0.00008 0.02842 0.01988 33 O 0.00068 -0.07606 0.29118 34 O 0.02545 -0.02608 -0.09664 35 O -0.02562 -0.02630 -0.09692 36 O -0.00132 0.01395 0.05450 37 O 0.00037 0.02056 -0.07206 38 O -0.00331 -0.02253 -0.00786 39 O 0.00490 -0.02941 -0.00921 40 O -0.00827 -0.05513 -0.13680 41 O -0.00257 -0.04458 0.00801 42 O 0.00188 0.02707 0.00737 43 O 0.00005 0.00028 1.61775 44 O -0.00007 -0.00313 1.63146 45 O -0.00008 0.00453 1.63091 46 Ru 0.00002 0.00011 1.66973 47 Ru -0.00002 0.00990 -2.52535 48 Ru -0.00097 -0.00740 0.23212 49 Ru -0.00007 -0.01096 -0.34484 50 Ru 0.00051 0.00892 -0.00646 51 Ru -0.00180 0.02536 0.02295 52 Ru -0.00067 0.00549 0.01310 53 Ru -0.00939 -0.03220 0.00699 54 Ru 0.00016 -0.00933 1.65713 55 Ru 0.00003 -0.00070 -2.47834 56 Ru -0.00026 -0.09012 0.43572 57 Ru 0.00008 0.00111 -0.35614 58 Ru 0.00197 0.00362 0.00738 59 Ru -0.00471 0.01002 -0.01629 60 Ru 0.01293 0.01846 -0.00073 61 Ru 0.00015 0.00898 1.65582 62 Ru -0.00016 -0.01020 -2.52593 63 Ru -0.00057 0.08115 0.44029 64 Ru 0.00029 0.01700 -0.34413 65 Ru 0.00015 0.01251 -0.00502 66 Ru -0.00238 -0.01798 0.01547 67 Ru -0.01217 0.02601 0.00612 68 O 0.00778 0.00054 -0.04321 69 Ni 0.00268 0.03407 0.00240 70 Ni 0.00332 0.02536 -0.00799 71 O 0.03569 -0.07081 0.01588 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru OO 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 3.197422 -0.002790 20.145949 ( 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 -0.001421 -0.004892 23.414400 ( 0.0000, 0.0000, 0.0000) 9 O 3.197360 -0.002519 22.820094 ( 0.0000, 0.0000, 0.0000) 10 O 1.241397 1.533612 21.423510 ( 0.0000, 0.0000, 0.0000) 11 O 5.153518 1.533380 21.423499 ( 0.0000, 0.0000, 0.0000) 12 O 4.453600 1.536372 24.814554 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197530 3.094729 20.177803 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002216 3.081572 23.362491 ( 0.0000, 0.0000, 0.0000) 22 O 3.197605 3.075155 22.602046 ( 0.0000, 0.0000, 0.0000) 23 O 1.242876 4.657353 21.420767 ( 0.0000, 0.0000, 0.0000) 24 O 5.152259 4.657319 21.420089 ( 0.0000, 0.0000, 0.0000) 25 O -0.005281 3.146513 25.900460 ( 0.0000, 0.0000, 0.0000) 26 O 4.458273 4.650786 24.707709 ( 0.0000, 0.0000, 0.0000) 27 O 1.931979 4.652116 24.703063 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197525 6.226600 20.178311 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002476 6.225069 23.362491 ( 0.0000, 0.0000, 0.0000) 37 O 3.198064 6.242990 22.598538 ( 0.0000, 0.0000, 0.0000) 38 O 1.241440 7.786602 21.423216 ( 0.0000, 0.0000, 0.0000) 39 O 5.153436 7.786693 21.422929 ( 0.0000, 0.0000, 0.0000) 40 O -0.004785 6.154848 25.890188 ( 0.0000, 0.0000, 0.0000) 41 O 4.459529 7.767334 24.805175 ( 0.0000, 0.0000, 0.0000) 42 O 1.932208 7.762205 24.802521 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000456 -0.001738 21.424340 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197214 1.500113 21.476458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191569 -0.010248 24.999818 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003208 1.604757 24.618922 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000752 3.087543 21.419464 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197795 4.660785 21.429559 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.005265 4.656880 24.836158 ( 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 -0.000848 6.229409 21.417637 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197441 7.820427 21.475077 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000292 7.691708 24.617786 ( 0.0000, 0.0000, 0.0000) 68 O 3.178603 -0.020563 26.708291 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197908 6.189765 24.564578 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195768 3.121545 24.563850 ( 0.0000, 0.0000, 1.1000) 71 O 1.934103 1.538712 24.805512 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:42:23 -2.69 +inf -510.750847 3 1 +2.2708 iter: 2 18:43:22 -3.32 -2.76 -510.938928 3 1 +2.2657 iter: 3 18:44:20 -3.77 -2.43 -510.699218 3 1 +2.3336 iter: 4 18:45:18 -4.20 -3.26 -510.688472 3 1 +2.3119 iter: 5 18:46:17 -4.36 -3.41 -510.686554 2 1 +2.2851 iter: 6 18:47:15 -5.17 -3.53 -510.686759 2 1 +2.3017 iter: 7 18:48:14 -5.15 -3.52 -510.687294 2 1 +2.2801 iter: 8 18:49:12 -5.33 -3.42 -510.686270 2 1 +2.2934 iter: 9 18:50:10 -5.68 -3.71 -510.686330 2 1 +2.2917 iter: 10 18:51:08 -5.72 -3.74 -510.686441 2 1 +2.2909 iter: 11 18:52:06 -5.58 -3.79 -510.686799 2 1 +2.2675 iter: 12 18:53:06 -5.47 -3.60 -510.686597 2 1 +2.2945 iter: 13 18:54:04 -5.56 -3.84 -510.686333 2 1 +2.2880 iter: 14 18:55:02 -5.78 -4.05 -510.686210 2 1 +2.2852 iter: 15 18:56:01 -6.16 -4.15 -510.686134 2 1 +2.2783 Converged after 15 iterations. Dipole moment: (-55.807307, -41.150278, -0.148858) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.285927) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003702) 1 O ( 0.000000, 0.000000, 0.031967) 2 O ( 0.000000, 0.000000, -0.016041) 3 O ( 0.000000, 0.000000, -0.016047) 4 O ( 0.000000, 0.000000, -0.030368) 5 O ( 0.000000, 0.000000, 0.002079) 6 O ( 0.000000, 0.000000, 0.000472) 7 O ( 0.000000, 0.000000, 0.000450) 8 O ( 0.000000, 0.000000, -0.009227) 9 O ( 0.000000, 0.000000, -0.012817) 10 O ( 0.000000, 0.000000, 0.000554) 11 O ( 0.000000, 0.000000, 0.000640) 12 O ( 0.000000, 0.000000, -0.000878) 13 O ( 0.000000, 0.000000, -0.005708) 14 O ( 0.000000, 0.000000, 0.029152) 15 O ( 0.000000, 0.000000, -0.019020) 16 O ( 0.000000, 0.000000, -0.019004) 17 O ( 0.000000, 0.000000, -0.009515) 18 O ( 0.000000, 0.000000, 0.002868) 19 O ( 0.000000, 0.000000, -0.001895) 20 O ( 0.000000, 0.000000, -0.001913) 21 O ( 0.000000, 0.000000, -0.009004) 22 O ( 0.000000, 0.000000, 0.072565) 23 O ( 0.000000, 0.000000, 0.003599) 24 O ( 0.000000, 0.000000, 0.003525) 25 O ( 0.000000, 0.000000, -0.158712) 26 O ( 0.000000, 0.000000, 0.061825) 27 O ( 0.000000, 0.000000, 0.063484) 28 O ( 0.000000, 0.000000, -0.005906) 29 O ( 0.000000, 0.000000, 0.029091) 30 O ( 0.000000, 0.000000, -0.016173) 31 O ( 0.000000, 0.000000, -0.016180) 32 O ( 0.000000, 0.000000, -0.009437) 33 O ( 0.000000, 0.000000, 0.002976) 34 O ( 0.000000, 0.000000, 0.000459) 35 O ( 0.000000, 0.000000, 0.000446) 36 O ( 0.000000, 0.000000, -0.009736) 37 O ( 0.000000, 0.000000, 0.071990) 38 O ( 0.000000, 0.000000, 0.000651) 39 O ( 0.000000, 0.000000, 0.000673) 40 O ( 0.000000, 0.000000, -0.152811) 41 O ( 0.000000, 0.000000, -0.000599) 42 O ( 0.000000, 0.000000, -0.000560) 43 O ( 0.000000, 0.000000, 0.162757) 44 O ( 0.000000, 0.000000, 0.160235) 45 O ( 0.000000, 0.000000, 0.160525) 46 Ru ( 0.000000, 0.000000, -0.185772) 47 Ru ( 0.000000, 0.000000, 0.647119) 48 Ru ( 0.000000, 0.000000, -0.087292) 49 Ru ( 0.000000, 0.000000, 0.030002) 50 Ru ( 0.000000, 0.000000, -0.082391) 51 Ru ( 0.000000, 0.000000, -0.090248) 52 Ru ( 0.000000, 0.000000, -0.015588) 53 Ru ( 0.000000, 0.000000, -0.230308) 54 Ru ( 0.000000, 0.000000, -0.256283) 55 Ru ( 0.000000, 0.000000, 0.633986) 56 Ru ( 0.000000, 0.000000, -0.081929) 57 Ru ( 0.000000, 0.000000, -0.032101) 58 Ru ( 0.000000, 0.000000, 0.172700) 59 Ru ( 0.000000, 0.000000, -0.042667) 60 Ru ( 0.000000, 0.000000, -1.063979) 61 Ru ( 0.000000, 0.000000, -0.258922) 62 Ru ( 0.000000, 0.000000, 0.648224) 63 Ru ( 0.000000, 0.000000, -0.083143) 64 Ru ( 0.000000, 0.000000, 0.029593) 65 Ru ( 0.000000, 0.000000, 0.174278) 66 Ru ( 0.000000, 0.000000, -0.087299) 67 Ru ( 0.000000, 0.000000, -0.218935) 68 O ( 0.000000, 0.000000, -0.026425) 69 Ni ( 0.000000, 0.000000, 1.164835) 70 Ni ( 0.000000, 0.000000, 1.175153) 71 O ( 0.000000, 0.000000, -0.000598) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +384.142298 Potential: -537.452343 External: +0.000000 XC: -380.034504 Entropy (-ST): -0.335798 Local: +22.826314 -------------------------- Free energy: -510.854033 Extrapolated: -510.686134 Dipole-layer corrected work functions: 5.630169, 6.081791 eV Spin contamination: 3.876661 electrons Fermi level: -5.85598 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03854 0.32490 -5.83924 0.13902 0 335 -5.93550 0.27689 -5.81120 0.09665 0 336 -5.89904 0.23430 -5.79873 0.08047 0 337 -5.85399 0.16335 -5.72924 0.02449 1 334 -5.98407 0.30945 -5.87152 0.19236 1 335 -5.95835 0.29523 -5.81606 0.10346 1 336 -5.91387 0.25365 -5.76947 0.05019 1 337 -5.82876 0.12239 -5.75503 0.03907 No gap Forces in eV/Ang: 0 O -0.00018 -0.00256 -0.33228 1 O 0.00013 0.00164 0.39436 2 O -0.48940 0.00131 -0.68239 3 O 0.48938 0.00121 -0.68243 4 O 0.00152 0.01100 0.03529 5 O -0.00011 -0.00268 0.32154 6 O 0.02646 0.02217 -0.10140 7 O -0.02631 0.02231 -0.10205 8 O -0.00568 -0.04772 0.15090 9 O 0.00108 -0.02049 -0.06481 10 O 0.05068 -0.01276 0.00510 11 O -0.06014 -0.01161 0.00212 12 O 0.04981 0.01100 -0.00468 13 O 0.00012 -0.00763 -0.31579 14 O 0.00011 0.03522 0.37683 15 O -0.47602 -0.00003 -0.68522 16 O 0.47607 -0.00005 -0.68530 17 O 0.00196 0.01040 0.00853 18 O -0.00106 0.05315 0.31976 19 O -0.06108 -0.00156 -0.03741 20 O 0.06112 -0.00153 -0.03799 21 O 0.00161 -0.02983 0.06054 22 O 0.00349 0.08792 0.00160 23 O -0.05237 -0.00153 0.02210 24 O 0.04417 -0.00237 0.02466 25 O -0.00025 0.01230 -0.01773 26 O -0.09974 0.02651 -0.02120 27 O 0.05197 0.03525 -0.01013 28 O 0.00002 0.00613 -0.31555 29 O 0.00012 -0.03338 0.37838 30 O -0.48942 -0.00123 -0.68226 31 O 0.48939 -0.00117 -0.68221 32 O 0.00151 -0.01512 -0.01019 33 O -0.00106 -0.07592 0.31342 34 O 0.02639 -0.02663 -0.10247 35 O -0.02646 -0.02695 -0.10304 36 O 0.00026 -0.04630 -0.07686 37 O 0.00032 -0.03969 0.08766 38 O 0.01341 0.02822 0.01545 39 O -0.02000 0.02982 0.01268 40 O 0.01329 0.12279 0.26543 41 O 0.01340 -0.02564 -0.00313 42 O -0.00778 -0.03577 -0.01188 43 O 0.00006 -0.00002 1.62884 44 O -0.00001 -0.00178 1.64268 45 O 0.00002 0.00371 1.64247 46 Ru -0.00004 -0.00043 1.66971 47 Ru 0.00001 0.00676 -2.52923 48 Ru -0.00033 -0.00555 0.22907 49 Ru -0.00039 -0.01418 -0.33767 50 Ru 0.00431 -0.07809 -0.08649 51 Ru -0.00076 -0.14557 -0.03510 52 Ru 0.07317 -0.00446 0.13625 53 Ru -0.00180 0.00197 0.02829 54 Ru 0.00005 -0.00903 1.65788 55 Ru -0.00014 -0.00113 -2.48541 56 Ru -0.00013 -0.09006 0.43845 57 Ru 0.00015 -0.00072 -0.34681 58 Ru 0.01743 0.10310 -0.08653 59 Ru -0.01214 -0.05839 -0.07999 60 Ru 0.08528 -0.36670 -0.18013 61 Ru 0.00007 0.00925 1.65770 62 Ru -0.00010 -0.00661 -2.52988 63 Ru -0.00052 0.07668 0.43573 64 Ru 0.00021 0.02135 -0.33707 65 Ru 0.02124 -0.07011 -0.07111 66 Ru -0.00363 0.15380 -0.00245 67 Ru -0.04461 0.33038 -0.06715 68 O 0.01089 -0.00896 -0.13500 69 Ni -0.02842 -0.00384 -0.01992 70 Ni -0.01926 -0.08644 0.03280 71 O -0.06651 0.02567 -0.00991 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197413 -0.002605 20.146948 ( 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 -0.001450 -0.005159 23.415947 ( 0.0000, 0.0000, 0.0000) 9 O 3.197386 -0.002933 22.818458 ( 0.0000, 0.0000, 0.0000) 10 O 1.242611 1.533554 21.423458 ( 0.0000, 0.0000, 0.0000) 11 O 5.152201 1.533336 21.423452 ( 0.0000, 0.0000, 0.0000) 12 O 4.454785 1.536447 24.814812 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197558 3.095288 20.177425 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002001 3.080124 23.364058 ( 0.0000, 0.0000, 0.0000) 22 O 3.197642 3.077981 22.602221 ( 0.0000, 0.0000, 0.0000) 23 O 1.241396 4.657418 21.421088 ( 0.0000, 0.0000, 0.0000) 24 O 5.153414 4.657362 21.420391 ( 0.0000, 0.0000, 0.0000) 25 O -0.005464 3.144782 25.900258 ( 0.0000, 0.0000, 0.0000) 26 O 4.455021 4.652765 24.706914 ( 0.0000, 0.0000, 0.0000) 27 O 1.935804 4.654408 24.702589 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197491 6.226167 20.177898 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002210 6.226024 23.361101 ( 0.0000, 0.0000, 0.0000) 37 O 3.197998 6.242014 22.600994 ( 0.0000, 0.0000, 0.0000) 38 O 1.242066 7.787507 21.423415 ( 0.0000, 0.0000, 0.0000) 39 O 5.152733 7.787748 21.423170 ( 0.0000, 0.0000, 0.0000) 40 O -0.004075 6.156282 25.895832 ( 0.0000, 0.0000, 0.0000) 41 O 4.459676 7.769376 24.804915 ( 0.0000, 0.0000, 0.0000) 42 O 1.932305 7.761872 24.802276 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000363 -0.002653 21.421617 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197194 1.497711 21.476336 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193248 -0.010238 25.003151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003069 1.604048 24.620731 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000460 3.088592 21.417595 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197479 4.660155 21.428048 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002725 4.652512 24.833665 ( 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 -0.000475 6.228997 21.415864 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197355 7.822821 21.476021 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000262 7.698836 24.616999 ( 0.0000, 0.0000, 0.0000) 68 O 3.178718 -0.020272 26.708903 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197203 6.190243 24.564048 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195298 3.118051 24.565640 ( 0.0000, 0.0000, 1.1000) 71 O 1.932138 1.539879 24.805384 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:58:13 -2.76 +inf -512.362933 3 1 +1.2061 iter: 2 18:59:12 -2.13 -2.01 -529.239189 3 1 +1.2870 iter: 3 19:00:10 -2.34 -1.46 -510.735629 3 1 +1.8813 iter: 4 19:01:09 -3.37 -2.65 -510.665603 2 1 +2.1563 iter: 5 19:02:08 -4.05 -2.98 -510.651050 3 1 +2.1378 iter: 6 19:03:06 -4.24 -3.16 -510.665182 3 1 +2.3150 iter: 7 19:04:04 -3.90 -3.30 -510.688761 2 1 +2.5398 iter: 8 19:05:03 -4.19 -3.30 -510.688766 2 1 +2.5714 iter: 9 19:06:01 -4.45 -3.43 -510.690399 2 1 +2.5777 iter: 10 19:07:00 -4.74 -3.49 -510.690615 2 1 +2.5432 iter: 11 19:07:58 -5.09 -3.50 -510.690746 2 1 +2.5144 iter: 12 19:08:57 -5.30 -3.54 -510.690997 2 1 +2.4686 iter: 13 19:09:55 -5.37 -3.54 -510.690740 2 1 +2.4656 iter: 14 19:10:53 -5.36 -3.69 -510.690873 2 1 +2.4626 iter: 15 19:11:52 -5.99 -3.75 -510.690511 2 1 +2.4670 iter: 16 19:12:51 -5.71 -3.77 -510.691151 2 1 +2.4116 iter: 17 19:13:49 -5.82 -3.63 -510.690224 2 1 +2.4243 iter: 18 19:14:49 -6.02 -3.92 -510.690138 2 1 +2.4068 iter: 19 19:15:48 -5.93 -4.01 -510.690230 2 1 +2.3739 iter: 20 19:16:46 -5.75 -4.11 -510.690536 2 1 +2.3194 iter: 21 19:17:45 -6.34 -4.06 -510.690394 2 1 +2.3520 Converged after 21 iterations. Dipole moment: (-55.984321, -41.067521, -0.152713) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.368514) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001735) 1 O ( 0.000000, 0.000000, 0.032205) 2 O ( 0.000000, 0.000000, -0.013009) 3 O ( 0.000000, 0.000000, -0.013008) 4 O ( 0.000000, 0.000000, -0.030522) 5 O ( 0.000000, 0.000000, 0.000869) 6 O ( 0.000000, 0.000000, 0.000597) 7 O ( 0.000000, 0.000000, 0.000576) 8 O ( 0.000000, 0.000000, -0.008028) 9 O ( 0.000000, 0.000000, -0.012641) 10 O ( 0.000000, 0.000000, 0.000721) 11 O ( 0.000000, 0.000000, 0.000824) 12 O ( 0.000000, 0.000000, -0.001663) 13 O ( 0.000000, 0.000000, -0.003777) 14 O ( 0.000000, 0.000000, 0.029520) 15 O ( 0.000000, 0.000000, -0.016115) 16 O ( 0.000000, 0.000000, -0.016104) 17 O ( 0.000000, 0.000000, -0.009624) 18 O ( 0.000000, 0.000000, 0.002025) 19 O ( 0.000000, 0.000000, -0.001794) 20 O ( 0.000000, 0.000000, -0.001825) 21 O ( 0.000000, 0.000000, -0.008683) 22 O ( 0.000000, 0.000000, 0.072931) 23 O ( 0.000000, 0.000000, 0.003658) 24 O ( 0.000000, 0.000000, 0.003590) 25 O ( 0.000000, 0.000000, -0.158929) 26 O ( 0.000000, 0.000000, 0.061400) 27 O ( 0.000000, 0.000000, 0.060772) 28 O ( 0.000000, 0.000000, -0.004052) 29 O ( 0.000000, 0.000000, 0.029508) 30 O ( 0.000000, 0.000000, -0.013087) 31 O ( 0.000000, 0.000000, -0.013087) 32 O ( 0.000000, 0.000000, -0.009549) 33 O ( 0.000000, 0.000000, 0.001897) 34 O ( 0.000000, 0.000000, 0.000572) 35 O ( 0.000000, 0.000000, 0.000564) 36 O ( 0.000000, 0.000000, -0.008640) 37 O ( 0.000000, 0.000000, 0.072619) 38 O ( 0.000000, 0.000000, 0.000672) 39 O ( 0.000000, 0.000000, 0.000748) 40 O ( 0.000000, 0.000000, -0.159801) 41 O ( 0.000000, 0.000000, -0.001596) 42 O ( 0.000000, 0.000000, -0.001575) 43 O ( 0.000000, 0.000000, 0.161780) 44 O ( 0.000000, 0.000000, 0.159109) 45 O ( 0.000000, 0.000000, 0.159188) 46 Ru ( 0.000000, 0.000000, -0.142996) 47 Ru ( 0.000000, 0.000000, 0.639845) 48 Ru ( 0.000000, 0.000000, -0.083985) 49 Ru ( 0.000000, 0.000000, 0.024626) 50 Ru ( 0.000000, 0.000000, -0.077953) 51 Ru ( 0.000000, 0.000000, -0.089179) 52 Ru ( 0.000000, 0.000000, -0.014746) 53 Ru ( 0.000000, 0.000000, -0.231961) 54 Ru ( 0.000000, 0.000000, -0.217751) 55 Ru ( 0.000000, 0.000000, 0.625508) 56 Ru ( 0.000000, 0.000000, -0.078659) 57 Ru ( 0.000000, 0.000000, -0.037481) 58 Ru ( 0.000000, 0.000000, 0.175701) 59 Ru ( 0.000000, 0.000000, -0.041571) 60 Ru ( 0.000000, 0.000000, -1.074521) 61 Ru ( 0.000000, 0.000000, -0.219856) 62 Ru ( 0.000000, 0.000000, 0.640018) 63 Ru ( 0.000000, 0.000000, -0.079188) 64 Ru ( 0.000000, 0.000000, 0.023804) 65 Ru ( 0.000000, 0.000000, 0.175613) 66 Ru ( 0.000000, 0.000000, -0.089687) 67 Ru ( 0.000000, 0.000000, -0.233072) 68 O ( 0.000000, 0.000000, -0.025857) 69 Ni ( 0.000000, 0.000000, 1.165678) 70 Ni ( 0.000000, 0.000000, 1.169656) 71 O ( 0.000000, 0.000000, -0.001677) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.584697 Potential: -537.044837 External: +0.000000 XC: -379.880243 Entropy (-ST): -0.338064 Local: +22.819022 -------------------------- Free energy: -510.859426 Extrapolated: -510.690394 Dipole-layer corrected work functions: 5.625054, 6.088374 eV Spin contamination: 3.745924 electrons Fermi level: -5.85671 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04246 0.32541 -5.83900 0.13745 0 335 -5.94120 0.28140 -5.80644 0.08929 0 336 -5.89590 0.22882 -5.80148 0.08296 0 337 -5.85262 0.15985 -5.73302 0.02590 1 334 -5.98349 0.30887 -5.86793 0.18528 1 335 -5.96118 0.29662 -5.81523 0.10124 1 336 -5.91483 0.25392 -5.77163 0.05142 1 337 -5.83995 0.13898 -5.75382 0.03775 No gap Forces in eV/Ang: 0 O 0.00005 -0.00007 -0.32308 1 O 0.00017 0.00149 0.39432 2 O -0.49047 0.00102 -0.67987 3 O 0.49045 0.00093 -0.67990 4 O -0.00015 0.00614 0.01589 5 O 0.00019 -0.00476 0.31765 6 O 0.02504 0.02182 -0.09160 7 O -0.02503 0.02200 -0.09189 8 O -0.00114 -0.03671 0.12311 9 O -0.00282 -0.00515 -0.04412 10 O 0.01929 -0.00806 0.00990 11 O -0.02193 -0.00846 0.00850 12 O 0.00782 0.00020 -0.00472 13 O 0.00020 -0.01128 -0.30567 14 O -0.00003 0.03459 0.36817 15 O -0.47628 0.00013 -0.68183 16 O 0.47628 0.00010 -0.68181 17 O -0.00033 0.00707 0.00274 18 O 0.00055 0.05357 0.31950 19 O -0.05937 -0.00141 -0.03590 20 O 0.05916 -0.00152 -0.03603 21 O -0.00129 -0.01328 0.04411 22 O 0.00110 0.02251 -0.00754 23 O -0.02642 -0.00044 0.00475 24 O 0.02563 -0.00011 0.00693 25 O -0.00133 0.01189 0.00016 26 O -0.03050 -0.00528 0.01101 27 O -0.01693 -0.00418 0.00965 28 O 0.00010 0.00681 -0.30641 29 O 0.00002 -0.03291 0.36824 30 O -0.49008 -0.00109 -0.67994 31 O 0.49010 -0.00106 -0.67989 32 O 0.00001 -0.01207 0.00095 33 O 0.00026 -0.07459 0.30943 34 O 0.02458 -0.02580 -0.09154 35 O -0.02474 -0.02602 -0.09197 36 O -0.00211 -0.00675 -0.00906 37 O -0.00003 -0.00226 0.01766 38 O 0.00823 0.01004 0.00450 39 O -0.00969 0.01076 0.00283 40 O 0.00134 0.01146 0.10315 41 O 0.00985 0.00418 0.00529 42 O 0.00070 -0.01400 -0.00258 43 O 0.00002 0.00053 1.63404 44 O -0.00005 -0.00382 1.64791 45 O -0.00003 0.00499 1.64788 46 Ru 0.00002 -0.00015 1.68937 47 Ru 0.00000 0.00892 -2.52528 48 Ru -0.00080 -0.00721 0.24417 49 Ru -0.00022 -0.01187 -0.33465 50 Ru 0.00104 0.00455 0.00623 51 Ru -0.00044 0.01832 0.01895 52 Ru -0.00564 0.01386 0.00165 53 Ru -0.00462 -0.00452 -0.02023 54 Ru 0.00010 -0.00926 1.67896 55 Ru 0.00001 -0.00060 -2.47849 56 Ru -0.00015 -0.09122 0.44170 57 Ru -0.00039 0.00089 -0.35252 58 Ru 0.00048 0.00101 0.00831 59 Ru -0.00011 0.00636 -0.00631 60 Ru -0.00200 -0.03904 -0.02812 61 Ru 0.00011 0.00920 1.67840 62 Ru -0.00013 -0.00933 -2.52528 63 Ru -0.00040 0.08164 0.44439 64 Ru 0.00012 0.01795 -0.33747 65 Ru -0.00053 0.00383 -0.00558 66 Ru -0.00080 -0.02058 0.00621 67 Ru -0.01431 0.01841 -0.01348 68 O 0.00057 0.00021 -0.05860 69 Ni -0.00394 0.01368 0.00371 70 Ni -0.00177 -0.01689 0.00460 71 O -0.01411 0.01095 -0.00799 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197401 -0.002425 20.147417 ( 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 -0.001546 -0.005423 23.417182 ( 0.0000, 0.0000, 0.0000) 9 O 3.197394 -0.003040 22.817405 ( 0.0000, 0.0000, 0.0000) 10 O 1.243080 1.533441 21.423422 ( 0.0000, 0.0000, 0.0000) 11 O 5.151691 1.533232 21.423405 ( 0.0000, 0.0000, 0.0000) 12 O 4.455187 1.536484 24.814891 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197540 3.095615 20.177179 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001916 3.079641 23.364835 ( 0.0000, 0.0000, 0.0000) 22 O 3.197637 3.078865 22.602508 ( 0.0000, 0.0000, 0.0000) 23 O 1.240834 4.657466 21.421158 ( 0.0000, 0.0000, 0.0000) 24 O 5.153904 4.657397 21.420479 ( 0.0000, 0.0000, 0.0000) 25 O -0.005384 3.144930 25.900322 ( 0.0000, 0.0000, 0.0000) 26 O 4.454282 4.652917 24.707041 ( 0.0000, 0.0000, 0.0000) 27 O 1.936137 4.654536 24.702741 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197465 6.225938 20.177658 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002065 6.226826 23.360668 ( 0.0000, 0.0000, 0.0000) 37 O 3.197950 6.241890 22.601807 ( 0.0000, 0.0000, 0.0000) 38 O 1.242360 7.787890 21.423317 ( 0.0000, 0.0000, 0.0000) 39 O 5.152392 7.788170 21.423063 ( 0.0000, 0.0000, 0.0000) 40 O -0.003895 6.156059 25.897814 ( 0.0000, 0.0000, 0.0000) 41 O 4.459868 7.770141 24.804977 ( 0.0000, 0.0000, 0.0000) 42 O 1.932221 7.762017 24.802278 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000364 -0.002533 21.421305 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197186 1.497679 21.476713 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193355 -0.009810 25.004248 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003042 1.603855 24.620568 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000434 3.088449 21.417708 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197435 4.660257 21.427980 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.002363 4.652318 24.833239 ( 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 -0.000469 6.229358 21.415535 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197317 7.822992 21.476304 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000503 7.700296 24.616522 ( 0.0000, 0.0000, 0.0000) 68 O 3.178685 -0.020110 26.708251 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197069 6.190525 24.563894 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195295 3.117553 24.566046 ( 0.0000, 0.0000, 1.1000) 71 O 1.931531 1.540319 24.805437 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:19:56 -3.84 +inf -510.882026 3 1 +2.0850 iter: 2 19:20:54 -3.11 -2.49 -512.188013 3 1 +1.3048 iter: 3 19:21:53 -3.29 -2.03 -510.693165 2 1 +2.2750 iter: 4 19:22:51 -4.02 -3.41 -510.692814 2 1 +2.3128 iter: 5 19:23:50 -4.35 -3.62 -510.691371 3 1 +2.3310 iter: 6 19:24:49 -5.20 -3.82 -510.691345 2 1 +2.3348 iter: 7 19:25:48 -5.29 -3.96 -510.690801 2 1 +2.3167 iter: 8 19:26:46 -6.01 -3.95 -510.690825 2 1 +2.3172 iter: 9 19:27:44 -6.13 -4.09 -510.690921 2 1 +2.3091 Converged after 9 iterations. Dipole moment: (-56.014931, -41.098137, -0.150782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.319074) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002677) 1 O ( 0.000000, 0.000000, 0.031774) 2 O ( 0.000000, 0.000000, -0.014113) 3 O ( 0.000000, 0.000000, -0.014111) 4 O ( 0.000000, 0.000000, -0.030461) 5 O ( 0.000000, 0.000000, 0.001361) 6 O ( 0.000000, 0.000000, 0.000535) 7 O ( 0.000000, 0.000000, 0.000514) 8 O ( 0.000000, 0.000000, -0.008218) 9 O ( 0.000000, 0.000000, -0.012819) 10 O ( 0.000000, 0.000000, 0.000616) 11 O ( 0.000000, 0.000000, 0.000716) 12 O ( 0.000000, 0.000000, -0.001643) 13 O ( 0.000000, 0.000000, -0.004699) 14 O ( 0.000000, 0.000000, 0.029197) 15 O ( 0.000000, 0.000000, -0.017246) 16 O ( 0.000000, 0.000000, -0.017235) 17 O ( 0.000000, 0.000000, -0.009423) 18 O ( 0.000000, 0.000000, 0.002525) 19 O ( 0.000000, 0.000000, -0.001825) 20 O ( 0.000000, 0.000000, -0.001856) 21 O ( 0.000000, 0.000000, -0.008659) 22 O ( 0.000000, 0.000000, 0.072595) 23 O ( 0.000000, 0.000000, 0.003667) 24 O ( 0.000000, 0.000000, 0.003595) 25 O ( 0.000000, 0.000000, -0.157230) 26 O ( 0.000000, 0.000000, 0.061420) 27 O ( 0.000000, 0.000000, 0.060373) 28 O ( 0.000000, 0.000000, -0.005024) 29 O ( 0.000000, 0.000000, 0.029208) 30 O ( 0.000000, 0.000000, -0.014198) 31 O ( 0.000000, 0.000000, -0.014197) 32 O ( 0.000000, 0.000000, -0.009335) 33 O ( 0.000000, 0.000000, 0.002397) 34 O ( 0.000000, 0.000000, 0.000507) 35 O ( 0.000000, 0.000000, 0.000498) 36 O ( 0.000000, 0.000000, -0.008887) 37 O ( 0.000000, 0.000000, 0.072399) 38 O ( 0.000000, 0.000000, 0.000562) 39 O ( 0.000000, 0.000000, 0.000647) 40 O ( 0.000000, 0.000000, -0.158636) 41 O ( 0.000000, 0.000000, -0.001644) 42 O ( 0.000000, 0.000000, -0.001584) 43 O ( 0.000000, 0.000000, 0.162186) 44 O ( 0.000000, 0.000000, 0.159637) 45 O ( 0.000000, 0.000000, 0.159724) 46 Ru ( 0.000000, 0.000000, -0.157220) 47 Ru ( 0.000000, 0.000000, 0.640090) 48 Ru ( 0.000000, 0.000000, -0.083770) 49 Ru ( 0.000000, 0.000000, 0.026128) 50 Ru ( 0.000000, 0.000000, -0.078039) 51 Ru ( 0.000000, 0.000000, -0.090228) 52 Ru ( 0.000000, 0.000000, -0.012862) 53 Ru ( 0.000000, 0.000000, -0.229112) 54 Ru ( 0.000000, 0.000000, -0.233299) 55 Ru ( 0.000000, 0.000000, 0.631688) 56 Ru ( 0.000000, 0.000000, -0.079621) 57 Ru ( 0.000000, 0.000000, -0.035684) 58 Ru ( 0.000000, 0.000000, 0.173453) 59 Ru ( 0.000000, 0.000000, -0.040603) 60 Ru ( 0.000000, 0.000000, -1.080884) 61 Ru ( 0.000000, 0.000000, -0.235667) 62 Ru ( 0.000000, 0.000000, 0.640996) 63 Ru ( 0.000000, 0.000000, -0.080150) 64 Ru ( 0.000000, 0.000000, 0.025062) 65 Ru ( 0.000000, 0.000000, 0.173235) 66 Ru ( 0.000000, 0.000000, -0.090589) 67 Ru ( 0.000000, 0.000000, -0.232559) 68 O ( 0.000000, 0.000000, -0.024893) 69 Ni ( 0.000000, 0.000000, 1.166929) 70 Ni ( 0.000000, 0.000000, 1.168938) 71 O ( 0.000000, 0.000000, -0.001719) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.357861 Potential: -536.848052 External: +0.000000 XC: -379.854568 Entropy (-ST): -0.337840 Local: +22.822758 -------------------------- Free energy: -510.859841 Extrapolated: -510.690921 Dipole-layer corrected work functions: 5.630514, 6.087973 eV Spin contamination: 3.801864 electrons Fermi level: -5.85924 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04431 0.32530 -5.84307 0.13995 0 335 -5.94131 0.27924 -5.81019 0.09090 0 336 -5.89907 0.22974 -5.80356 0.08240 0 337 -5.85462 0.15897 -5.73551 0.02588 1 334 -5.98567 0.30871 -5.87190 0.18765 1 335 -5.96273 0.29597 -5.81863 0.10247 1 336 -5.91621 0.25252 -5.77639 0.05338 1 337 -5.83899 0.13336 -5.75759 0.03859 No gap Forces in eV/Ang: 0 O -0.00002 -0.00018 -0.33402 1 O 0.00018 0.00128 0.40095 2 O -0.48749 0.00143 -0.68499 3 O 0.48748 0.00136 -0.68502 4 O -0.00007 0.00715 0.02497 5 O 0.00008 -0.00374 0.31778 6 O 0.02477 0.02204 -0.09897 7 O -0.02468 0.02215 -0.09950 8 O -0.00468 -0.04886 0.15543 9 O -0.00031 -0.00724 -0.08275 10 O 0.02274 -0.01300 -0.00079 11 O -0.02525 -0.01270 -0.00244 12 O 0.01017 -0.00505 0.00473 13 O 0.00010 -0.01072 -0.31592 14 O -0.00004 0.03356 0.37424 15 O -0.47359 0.00015 -0.68774 16 O 0.47357 0.00012 -0.68772 17 O -0.00049 0.01369 -0.00791 18 O 0.00044 0.05469 0.31216 19 O -0.05962 -0.00141 -0.04129 20 O 0.05947 -0.00152 -0.04165 21 O -0.00000 -0.02075 0.03801 22 O 0.00050 0.01969 -0.00952 23 O -0.02462 -0.00134 0.00290 24 O 0.02421 -0.00071 0.00425 25 O 0.00208 0.03684 0.00162 26 O -0.02863 -0.02712 0.01851 27 O -0.03961 -0.02463 0.01179 28 O 0.00002 0.00692 -0.31670 29 O 0.00000 -0.03204 0.37500 30 O -0.48723 -0.00149 -0.68509 31 O 0.48726 -0.00149 -0.68506 32 O -0.00040 -0.01838 -0.01279 33 O 0.00021 -0.07530 0.30591 34 O 0.02461 -0.02604 -0.09941 35 O -0.02470 -0.02621 -0.09999 36 O 0.00238 0.00468 -0.02239 37 O -0.00193 -0.00190 0.02619 38 O 0.01334 0.01206 -0.00282 39 O -0.01447 0.01162 -0.00435 40 O 0.00128 -0.03684 0.11958 41 O 0.02181 0.02234 0.00769 42 O -0.00115 -0.00530 -0.00019 43 O 0.00004 0.00034 1.62242 44 O -0.00004 -0.00276 1.63416 45 O -0.00003 0.00400 1.63371 46 Ru 0.00004 -0.00014 1.66881 47 Ru -0.00001 0.00959 -2.52945 48 Ru -0.00069 -0.00566 0.23393 49 Ru -0.00034 -0.00987 -0.34327 50 Ru -0.00025 -0.01301 -0.02425 51 Ru 0.00036 -0.00563 -0.01379 52 Ru 0.00964 -0.01289 -0.02036 53 Ru -0.00371 -0.01912 0.01129 54 Ru 0.00012 -0.00923 1.65506 55 Ru 0.00000 -0.00033 -2.48643 56 Ru -0.00001 -0.08768 0.43787 57 Ru -0.00025 -0.00009 -0.35502 58 Ru 0.00098 0.03461 -0.02301 59 Ru -0.00092 -0.00748 -0.01261 60 Ru 0.00600 -0.04602 -0.01392 61 Ru 0.00012 0.00912 1.65442 62 Ru -0.00013 -0.01027 -2.52975 63 Ru -0.00035 0.07825 0.44007 64 Ru 0.00008 0.01781 -0.34561 65 Ru 0.00235 -0.02448 -0.00778 66 Ru -0.00014 0.01238 0.00023 67 Ru -0.01195 0.04519 -0.01037 68 O 0.00169 -0.00024 -0.04454 69 Ni -0.00690 0.01042 0.00259 70 Ni -0.00429 0.00526 0.00318 71 O -0.01486 0.00540 0.00307 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197373 -0.001950 20.148481 ( 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 -0.001744 -0.006711 23.420367 ( 0.0000, 0.0000, 0.0000) 9 O 3.197303 -0.003427 22.814128 ( 0.0000, 0.0000, 0.0000) 10 O 1.244292 1.533294 21.423916 ( 0.0000, 0.0000, 0.0000) 11 O 5.150328 1.533100 21.423857 ( 0.0000, 0.0000, 0.0000) 12 O 4.456475 1.536527 24.814614 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197499 3.096589 20.176593 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001813 3.077408 23.367354 ( 0.0000, 0.0000, 0.0000) 22 O 3.197675 3.081508 22.602607 ( 0.0000, 0.0000, 0.0000) 23 O 1.239267 4.657537 21.421323 ( 0.0000, 0.0000, 0.0000) 24 O 5.155244 4.657437 21.420752 ( 0.0000, 0.0000, 0.0000) 25 O -0.005294 3.144134 25.901383 ( 0.0000, 0.0000, 0.0000) 26 O 4.451930 4.653827 24.707644 ( 0.0000, 0.0000, 0.0000) 27 O 1.937071 4.655269 24.703562 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197417 6.225228 20.176876 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001910 6.228964 23.359800 ( 0.0000, 0.0000, 0.0000) 37 O 3.197888 6.241451 22.603948 ( 0.0000, 0.0000, 0.0000) 38 O 1.242864 7.788890 21.423447 ( 0.0000, 0.0000, 0.0000) 39 O 5.151742 7.789301 21.423130 ( 0.0000, 0.0000, 0.0000) 40 O -0.003511 6.157099 25.904636 ( 0.0000, 0.0000, 0.0000) 41 O 4.460486 7.771723 24.805063 ( 0.0000, 0.0000, 0.0000) 42 O 1.931814 7.761967 24.802056 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000300 -0.001878 21.420725 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197152 1.497659 21.478280 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193356 -0.008439 25.007606 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003088 1.603846 24.618462 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000338 3.087880 21.418419 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197304 4.660830 21.427059 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001468 4.650478 24.832651 ( 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 -0.000465 6.230444 21.414380 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197195 7.822953 21.477257 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001437 7.703544 24.613948 ( 0.0000, 0.0000, 0.0000) 68 O 3.178552 -0.019838 26.706335 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196650 6.191156 24.563517 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195156 3.115826 24.567238 ( 0.0000, 0.0000, 1.1000) 71 O 1.929388 1.541501 24.805039 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:29:56 -3.11 +inf -511.059681 3 1 +2.0463 iter: 2 19:30:55 -2.77 -2.34 -514.156760 4 1 +3.0279 iter: 3 19:31:53 -2.90 -1.79 -510.703983 3 1 +2.3380 iter: 4 19:32:52 -3.87 -2.97 -510.693019 2 1 +2.3869 iter: 5 19:33:50 -4.34 -3.19 -510.688740 3 1 +2.4134 iter: 6 19:34:49 -4.54 -3.50 -510.687814 2 1 +2.3934 iter: 7 19:35:47 -5.04 -3.66 -510.688502 2 1 +2.3921 iter: 8 19:36:46 -5.36 -3.69 -510.687945 2 1 +2.3604 iter: 9 19:37:45 -5.89 -3.68 -510.687835 2 1 +2.3757 iter: 10 19:38:45 -5.87 -3.80 -510.687963 2 1 +2.3662 iter: 11 19:39:47 -5.76 -3.92 -510.688052 2 1 +2.3363 iter: 12 19:40:46 -5.71 -3.91 -510.688176 2 1 +2.3144 iter: 13 19:41:44 -6.35 -4.01 -510.688168 2 1 +2.3126 Converged after 13 iterations. Dipole moment: (-56.051011, -41.140744, -0.152442) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.323481) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002330) 1 O ( 0.000000, 0.000000, 0.031940) 2 O ( 0.000000, 0.000000, -0.013942) 3 O ( 0.000000, 0.000000, -0.013937) 4 O ( 0.000000, 0.000000, -0.030627) 5 O ( 0.000000, 0.000000, 0.001148) 6 O ( 0.000000, 0.000000, 0.000567) 7 O ( 0.000000, 0.000000, 0.000545) 8 O ( 0.000000, 0.000000, -0.007627) 9 O ( 0.000000, 0.000000, -0.011974) 10 O ( 0.000000, 0.000000, 0.000675) 11 O ( 0.000000, 0.000000, 0.000771) 12 O ( 0.000000, 0.000000, -0.001296) 13 O ( 0.000000, 0.000000, -0.004372) 14 O ( 0.000000, 0.000000, 0.029425) 15 O ( 0.000000, 0.000000, -0.017047) 16 O ( 0.000000, 0.000000, -0.017040) 17 O ( 0.000000, 0.000000, -0.009563) 18 O ( 0.000000, 0.000000, 0.002482) 19 O ( 0.000000, 0.000000, -0.001813) 20 O ( 0.000000, 0.000000, -0.001845) 21 O ( 0.000000, 0.000000, -0.008338) 22 O ( 0.000000, 0.000000, 0.072562) 23 O ( 0.000000, 0.000000, 0.003789) 24 O ( 0.000000, 0.000000, 0.003716) 25 O ( 0.000000, 0.000000, -0.159181) 26 O ( 0.000000, 0.000000, 0.063637) 27 O ( 0.000000, 0.000000, 0.060909) 28 O ( 0.000000, 0.000000, -0.004783) 29 O ( 0.000000, 0.000000, 0.029471) 30 O ( 0.000000, 0.000000, -0.014018) 31 O ( 0.000000, 0.000000, -0.014012) 32 O ( 0.000000, 0.000000, -0.009425) 33 O ( 0.000000, 0.000000, 0.002284) 34 O ( 0.000000, 0.000000, 0.000516) 35 O ( 0.000000, 0.000000, 0.000508) 36 O ( 0.000000, 0.000000, -0.008942) 37 O ( 0.000000, 0.000000, 0.072986) 38 O ( 0.000000, 0.000000, 0.000560) 39 O ( 0.000000, 0.000000, 0.000673) 40 O ( 0.000000, 0.000000, -0.164248) 41 O ( 0.000000, 0.000000, -0.001824) 42 O ( 0.000000, 0.000000, -0.001664) 43 O ( 0.000000, 0.000000, 0.161935) 44 O ( 0.000000, 0.000000, 0.159277) 45 O ( 0.000000, 0.000000, 0.159275) 46 Ru ( 0.000000, 0.000000, -0.155897) 47 Ru ( 0.000000, 0.000000, 0.641041) 48 Ru ( 0.000000, 0.000000, -0.084991) 49 Ru ( 0.000000, 0.000000, 0.027195) 50 Ru ( 0.000000, 0.000000, -0.078590) 51 Ru ( 0.000000, 0.000000, -0.087070) 52 Ru ( 0.000000, 0.000000, -0.013147) 53 Ru ( 0.000000, 0.000000, -0.224280) 54 Ru ( 0.000000, 0.000000, -0.230717) 55 Ru ( 0.000000, 0.000000, 0.630396) 56 Ru ( 0.000000, 0.000000, -0.079766) 57 Ru ( 0.000000, 0.000000, -0.036026) 58 Ru ( 0.000000, 0.000000, 0.175745) 59 Ru ( 0.000000, 0.000000, -0.042868) 60 Ru ( 0.000000, 0.000000, -1.086688) 61 Ru ( 0.000000, 0.000000, -0.232868) 62 Ru ( 0.000000, 0.000000, 0.641542) 63 Ru ( 0.000000, 0.000000, -0.079824) 64 Ru ( 0.000000, 0.000000, 0.024807) 65 Ru ( 0.000000, 0.000000, 0.175011) 66 Ru ( 0.000000, 0.000000, -0.086646) 67 Ru ( 0.000000, 0.000000, -0.240574) 68 O ( 0.000000, 0.000000, -0.024917) 69 Ni ( 0.000000, 0.000000, 1.171076) 70 Ni ( 0.000000, 0.000000, 1.166461) 71 O ( 0.000000, 0.000000, -0.001526) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.759882 Potential: -537.222396 External: +0.000000 XC: -379.878564 Entropy (-ST): -0.338380 Local: +22.822099 -------------------------- Free energy: -510.857358 Extrapolated: -510.688168 Dipole-layer corrected work functions: 5.626656, 6.089151 eV Spin contamination: 3.810236 electrons Fermi level: -5.85790 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04354 0.32539 -5.84177 0.14001 0 335 -5.94083 0.28001 -5.80938 0.09160 0 336 -5.89817 0.23037 -5.80213 0.08229 0 337 -5.85344 0.15923 -5.73610 0.02682 1 334 -5.98345 0.30830 -5.87042 0.18742 1 335 -5.96228 0.29656 -5.81747 0.10273 1 336 -5.91385 0.25127 -5.77510 0.05343 1 337 -5.83785 0.13368 -5.75572 0.03823 No gap Forces in eV/Ang: 0 O 0.00008 0.00111 -0.32514 1 O 0.00018 0.00045 0.40189 2 O -0.49020 0.00168 -0.67902 3 O 0.49020 0.00163 -0.67903 4 O -0.00069 0.00595 0.02124 5 O 0.00023 0.00110 0.32416 6 O 0.02382 0.02153 -0.09169 7 O -0.02379 0.02156 -0.09224 8 O -0.00260 -0.03709 0.09579 9 O -0.00457 0.00452 -0.08066 10 O 0.00154 -0.00509 0.01757 11 O -0.00218 -0.00495 0.01638 12 O -0.02544 -0.00294 -0.00162 13 O 0.00012 -0.01165 -0.30610 14 O -0.00006 0.03435 0.37138 15 O -0.47675 0.00030 -0.68132 16 O 0.47670 0.00027 -0.68123 17 O -0.00128 0.02886 -0.00096 18 O 0.00073 0.04886 0.31763 19 O -0.05743 -0.00134 -0.04009 20 O 0.05718 -0.00153 -0.04058 21 O -0.00897 -0.01051 0.01490 22 O 0.00005 -0.01530 -0.02000 23 O -0.00620 -0.00022 0.01132 24 O 0.00675 0.00197 0.01320 25 O -0.00452 0.05680 0.00230 26 O -0.00706 -0.01998 0.04558 27 O -0.06633 -0.01897 0.02498 28 O 0.00008 0.00768 -0.30715 29 O -0.00001 -0.03307 0.37133 30 O -0.48982 -0.00184 -0.67914 31 O 0.48987 -0.00186 -0.67913 32 O -0.00093 -0.02545 0.00334 33 O 0.00001 -0.06901 0.30865 34 O 0.02355 -0.02508 -0.09105 35 O -0.02363 -0.02507 -0.09173 36 O -0.00344 0.03340 0.00579 37 O -0.00135 0.01320 -0.00624 38 O 0.00570 0.00041 -0.00047 39 O -0.00590 -0.00223 -0.00179 40 O -0.00791 -0.07917 0.08189 41 O 0.01749 0.03215 0.00919 42 O 0.00427 -0.00312 0.00212 43 O 0.00002 0.00019 1.62583 44 O -0.00005 -0.00279 1.63724 45 O -0.00005 0.00395 1.63698 46 Ru 0.00008 0.00004 1.68035 47 Ru -0.00003 0.00965 -2.52346 48 Ru -0.00077 -0.00372 0.25758 49 Ru -0.00040 -0.00800 -0.33067 50 Ru -0.00317 -0.02590 -0.01664 51 Ru 0.00183 0.03683 -0.05027 52 Ru -0.00138 -0.04557 -0.21030 53 Ru -0.00646 -0.02717 0.08827 54 Ru 0.00013 -0.00884 1.66705 55 Ru 0.00004 -0.00070 -2.47825 56 Ru -0.00003 -0.08536 0.44456 57 Ru -0.00031 -0.00305 -0.34414 58 Ru -0.00562 0.04086 -0.03127 59 Ru 0.00348 -0.01185 0.03235 60 Ru -0.02951 0.11744 0.09430 61 Ru 0.00013 0.00859 1.66625 62 Ru -0.00012 -0.00981 -2.52343 63 Ru -0.00019 0.07818 0.44281 64 Ru -0.00009 0.01859 -0.33534 65 Ru -0.00233 -0.03606 0.01895 66 Ru 0.00245 -0.01056 -0.01832 67 Ru 0.01300 -0.09539 0.08822 68 O -0.00523 0.00193 0.12422 69 Ni -0.00300 -0.00005 0.02109 70 Ni -0.00324 0.05210 -0.01091 71 O 0.02552 -0.00214 0.00061 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197371 -0.001948 20.148524 ( 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 -0.001891 -0.006815 23.420337 ( 0.0000, 0.0000, 0.0000) 9 O 3.197287 -0.003248 22.814308 ( 0.0000, 0.0000, 0.0000) 10 O 1.244099 1.533301 21.424017 ( 0.0000, 0.0000, 0.0000) 11 O 5.150523 1.533124 21.423934 ( 0.0000, 0.0000, 0.0000) 12 O 4.456097 1.536524 24.814558 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197482 3.096600 20.176528 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001924 3.077840 23.367356 ( 0.0000, 0.0000, 0.0000) 22 O 3.197662 3.081066 22.602462 ( 0.0000, 0.0000, 0.0000) 23 O 1.239460 4.657606 21.421301 ( 0.0000, 0.0000, 0.0000) 24 O 5.155074 4.657516 21.420709 ( 0.0000, 0.0000, 0.0000) 25 O -0.005362 3.144478 25.901759 ( 0.0000, 0.0000, 0.0000) 26 O 4.452490 4.653530 24.708266 ( 0.0000, 0.0000, 0.0000) 27 O 1.936009 4.655149 24.703829 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197423 6.225281 20.176940 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002012 6.228740 23.360102 ( 0.0000, 0.0000, 0.0000) 37 O 3.197889 6.241584 22.603398 ( 0.0000, 0.0000, 0.0000) 38 O 1.242861 7.788760 21.423480 ( 0.0000, 0.0000, 0.0000) 39 O 5.151740 7.789119 21.423126 ( 0.0000, 0.0000, 0.0000) 40 O -0.003660 6.156562 25.904208 ( 0.0000, 0.0000, 0.0000) 41 O 4.460406 7.770855 24.805122 ( 0.0000, 0.0000, 0.0000) 42 O 1.931786 7.762027 24.802044 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000338 -0.002145 21.420828 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197172 1.497637 21.477695 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193261 -0.009038 25.006313 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003246 1.603516 24.619317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000391 3.088415 21.418328 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197333 4.660560 21.427486 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001828 4.651580 24.833867 ( 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 -0.000491 6.230066 21.414872 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197222 7.823355 21.476992 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001352 7.702242 24.615000 ( 0.0000, 0.0000, 0.0000) 68 O 3.178684 -0.019889 26.706382 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196697 6.191222 24.563733 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195157 3.116900 24.566824 ( 0.0000, 0.0000, 1.1000) 71 O 1.929822 1.541219 24.805048 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:43:55 -3.96 +inf -510.693326 3 1 +2.2990 iter: 2 19:44:54 -4.59 -3.36 -510.704007 2 1 +2.3673 iter: 3 19:45:52 -4.92 -3.10 -510.691365 3 1 +2.2998 iter: 4 19:46:51 -5.36 -3.54 -510.689969 2 1 +2.2932 iter: 5 19:47:49 -5.55 -3.86 -510.689790 2 1 +2.2857 iter: 6 19:48:48 -5.86 -3.99 -510.690038 2 1 +2.2967 iter: 7 19:49:46 -6.30 -3.86 -510.689726 2 1 +2.2799 iter: 8 19:50:45 -6.48 -4.02 -510.689675 2 1 +2.2819 Converged after 8 iterations. Dipole moment: (-55.997761, -41.086318, -0.151204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.287375) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002846) 1 O ( 0.000000, 0.000000, 0.031750) 2 O ( 0.000000, 0.000000, -0.014915) 3 O ( 0.000000, 0.000000, -0.014910) 4 O ( 0.000000, 0.000000, -0.030411) 5 O ( 0.000000, 0.000000, 0.001433) 6 O ( 0.000000, 0.000000, 0.000479) 7 O ( 0.000000, 0.000000, 0.000458) 8 O ( 0.000000, 0.000000, -0.007754) 9 O ( 0.000000, 0.000000, -0.011959) 10 O ( 0.000000, 0.000000, 0.000639) 11 O ( 0.000000, 0.000000, 0.000738) 12 O ( 0.000000, 0.000000, -0.001341) 13 O ( 0.000000, 0.000000, -0.004958) 14 O ( 0.000000, 0.000000, 0.029207) 15 O ( 0.000000, 0.000000, -0.018058) 16 O ( 0.000000, 0.000000, -0.018050) 17 O ( 0.000000, 0.000000, -0.009544) 18 O ( 0.000000, 0.000000, 0.002755) 19 O ( 0.000000, 0.000000, -0.001873) 20 O ( 0.000000, 0.000000, -0.001903) 21 O ( 0.000000, 0.000000, -0.008550) 22 O ( 0.000000, 0.000000, 0.072566) 23 O ( 0.000000, 0.000000, 0.003817) 24 O ( 0.000000, 0.000000, 0.003743) 25 O ( 0.000000, 0.000000, -0.159111) 26 O ( 0.000000, 0.000000, 0.063761) 27 O ( 0.000000, 0.000000, 0.061170) 28 O ( 0.000000, 0.000000, -0.005315) 29 O ( 0.000000, 0.000000, 0.029244) 30 O ( 0.000000, 0.000000, -0.015001) 31 O ( 0.000000, 0.000000, -0.014996) 32 O ( 0.000000, 0.000000, -0.009454) 33 O ( 0.000000, 0.000000, 0.002568) 34 O ( 0.000000, 0.000000, 0.000434) 35 O ( 0.000000, 0.000000, 0.000426) 36 O ( 0.000000, 0.000000, -0.009173) 37 O ( 0.000000, 0.000000, 0.073109) 38 O ( 0.000000, 0.000000, 0.000540) 39 O ( 0.000000, 0.000000, 0.000646) 40 O ( 0.000000, 0.000000, -0.162018) 41 O ( 0.000000, 0.000000, -0.001735) 42 O ( 0.000000, 0.000000, -0.001570) 43 O ( 0.000000, 0.000000, 0.162843) 44 O ( 0.000000, 0.000000, 0.160206) 45 O ( 0.000000, 0.000000, 0.160273) 46 Ru ( 0.000000, 0.000000, -0.167434) 47 Ru ( 0.000000, 0.000000, 0.643521) 48 Ru ( 0.000000, 0.000000, -0.087195) 49 Ru ( 0.000000, 0.000000, 0.028436) 50 Ru ( 0.000000, 0.000000, -0.080866) 51 Ru ( 0.000000, 0.000000, -0.085883) 52 Ru ( 0.000000, 0.000000, -0.013515) 53 Ru ( 0.000000, 0.000000, -0.224598) 54 Ru ( 0.000000, 0.000000, -0.243230) 55 Ru ( 0.000000, 0.000000, 0.631414) 56 Ru ( 0.000000, 0.000000, -0.081182) 57 Ru ( 0.000000, 0.000000, -0.035466) 58 Ru ( 0.000000, 0.000000, 0.176109) 59 Ru ( 0.000000, 0.000000, -0.043772) 60 Ru ( 0.000000, 0.000000, -1.086654) 61 Ru ( 0.000000, 0.000000, -0.245378) 62 Ru ( 0.000000, 0.000000, 0.644164) 63 Ru ( 0.000000, 0.000000, -0.081452) 64 Ru ( 0.000000, 0.000000, 0.026354) 65 Ru ( 0.000000, 0.000000, 0.175868) 66 Ru ( 0.000000, 0.000000, -0.083866) 67 Ru ( 0.000000, 0.000000, -0.239879) 68 O ( 0.000000, 0.000000, -0.025102) 69 Ni ( 0.000000, 0.000000, 1.167803) 70 Ni ( 0.000000, 0.000000, 1.167737) 71 O ( 0.000000, 0.000000, -0.001533) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.459515 Potential: -536.920118 External: +0.000000 XC: -379.879142 Entropy (-ST): -0.337971 Local: +22.819056 -------------------------- Free energy: -510.858660 Extrapolated: -510.689675 Dipole-layer corrected work functions: 5.627498, 6.086238 eV Spin contamination: 3.860384 electrons Fermi level: -5.85687 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04128 0.32520 -5.84130 0.14092 0 335 -5.93848 0.27883 -5.81063 0.09467 0 336 -5.89647 0.22943 -5.80073 0.08184 0 337 -5.85214 0.15879 -5.73441 0.02650 1 334 -5.98241 0.30830 -5.87103 0.19012 1 335 -5.96022 0.29588 -5.81693 0.10344 1 336 -5.91265 0.25106 -5.77334 0.05278 1 337 -5.83460 0.13016 -5.75542 0.03873 No gap Forces in eV/Ang: 0 O 0.00008 0.00252 -0.32856 1 O 0.00024 0.00088 0.39685 2 O -0.48720 0.00123 -0.68239 3 O 0.48721 0.00117 -0.68242 4 O 0.00008 -0.00831 0.00175 5 O 0.00049 -0.00249 0.29749 6 O 0.02655 0.02128 -0.09537 7 O -0.02658 0.02135 -0.09574 8 O -0.00601 0.06612 -0.08397 9 O 0.00042 0.00385 0.12435 10 O -0.02811 -0.00615 0.00915 11 O 0.03303 -0.00498 0.00798 12 O -0.03286 -0.02528 0.00592 13 O -0.00003 -0.01261 -0.31058 14 O -0.00003 0.03379 0.36966 15 O -0.47233 0.00030 -0.68518 16 O 0.47228 0.00027 -0.68513 17 O -0.00097 -0.03671 0.02950 18 O 0.00072 0.05343 0.31906 19 O -0.05723 -0.00101 -0.03986 20 O 0.05699 -0.00118 -0.04019 21 O -0.00980 0.07114 -0.11970 22 O -0.00141 -0.06543 -0.00448 23 O 0.02673 0.00089 0.00373 24 O -0.01978 0.00177 0.00118 25 O -0.00430 0.04051 -0.01061 26 O 0.06502 -0.07967 0.03618 27 O -0.07022 -0.07420 -0.00144 28 O 0.00001 0.00720 -0.31024 29 O 0.00005 -0.03267 0.36898 30 O -0.48690 -0.00137 -0.68258 31 O 0.48694 -0.00138 -0.68258 32 O -0.00029 0.03110 0.02100 33 O 0.00024 -0.07268 0.28538 34 O 0.02605 -0.02486 -0.09411 35 O -0.02614 -0.02490 -0.09453 36 O -0.00424 -0.03400 0.04297 37 O 0.00032 0.00792 -0.09573 38 O -0.00964 -0.00618 -0.00122 39 O 0.01108 -0.01229 -0.00131 40 O -0.01247 -0.11073 -0.21112 41 O -0.04794 -0.03816 0.00758 42 O 0.02485 0.03326 0.00982 43 O 0.00003 0.00019 1.63624 44 O -0.00008 -0.00325 1.64938 45 O -0.00008 0.00456 1.64909 46 Ru 0.00005 0.00008 1.67380 47 Ru -0.00004 0.00841 -2.52704 48 Ru -0.00095 -0.00514 0.24969 49 Ru -0.00022 -0.00906 -0.33747 50 Ru -0.00202 0.00184 0.01955 51 Ru -0.00141 0.06362 -0.01480 52 Ru -0.01359 -0.01067 -0.23628 53 Ru -0.00918 -0.02995 0.06295 54 Ru 0.00015 -0.01021 1.65846 55 Ru 0.00004 -0.00049 -2.48071 56 Ru -0.00029 -0.08638 0.43747 57 Ru -0.00008 0.00041 -0.35390 58 Ru -0.00155 0.00131 0.00351 59 Ru -0.00190 0.02103 -0.00523 60 Ru -0.02288 0.10272 0.09118 61 Ru 0.00015 0.00989 1.65723 62 Ru -0.00014 -0.00863 -2.52716 63 Ru -0.00041 0.07944 0.43897 64 Ru -0.00001 0.01375 -0.34209 65 Ru -0.00153 -0.00254 0.00244 66 Ru -0.00055 -0.05699 -0.01801 67 Ru 0.01192 -0.07516 0.07189 68 O 0.00304 0.00592 0.22895 69 Ni 0.00076 0.01120 0.01811 70 Ni -0.00115 0.03774 -0.01245 71 O 0.07509 -0.07443 0.01727 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197289 -0.001365 20.150342 ( 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 -0.005512 -0.011276 23.423307 ( 0.0000, 0.0000, 0.0000) 9 O 3.196657 0.000797 22.814336 ( 0.0000, 0.0000, 0.0000) 10 O 1.240703 1.533527 21.427625 ( 0.0000, 0.0000, 0.0000) 11 O 5.153772 1.533769 21.426924 ( 0.0000, 0.0000, 0.0000) 12 O 4.448345 1.536628 24.812269 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197037 3.098303 20.174396 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004655 3.085031 23.371164 ( 0.0000, 0.0000, 0.0000) 22 O 3.197441 3.073305 22.598506 ( 0.0000, 0.0000, 0.0000) 23 O 1.242311 4.659335 21.420976 ( 0.0000, 0.0000, 0.0000) 24 O 5.152491 4.659468 21.420053 ( 0.0000, 0.0000, 0.0000) 25 O -0.007073 3.151278 25.912684 ( 0.0000, 0.0000, 0.0000) 26 O 4.463030 4.648256 24.724305 ( 0.0000, 0.0000, 0.0000) 27 O 1.911468 4.653837 24.711642 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197515 6.225490 20.177922 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004543 6.226000 23.366875 ( 0.0000, 0.0000, 0.0000) 37 O 3.197923 6.244560 22.592464 ( 0.0000, 0.0000, 0.0000) 38 O 1.243197 7.786512 21.424724 ( 0.0000, 0.0000, 0.0000) 39 O 5.151117 7.785782 21.423368 ( 0.0000, 0.0000, 0.0000) 40 O -0.006916 6.146094 25.903437 ( 0.0000, 0.0000, 0.0000) 41 O 4.459540 7.751457 24.806355 ( 0.0000, 0.0000, 0.0000) 42 O 1.930466 7.762770 24.801152 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001161 -0.007828 21.422480 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197612 1.497212 21.465261 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190741 -0.022013 24.979006 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007257 1.595552 24.636923 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001595 3.100715 21.417095 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197919 4.654666 21.436928 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.009682 4.676695 24.863993 ( 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 -0.001160 6.222154 21.425590 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197757 7.832891 21.471650 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000384 7.673293 24.637234 ( 0.0000, 0.0000, 0.0000) 68 O 3.181579 -0.020939 26.705107 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197382 6.193406 24.568723 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194962 3.140897 24.558190 ( 0.0000, 0.0000, 1.1000) 71 O 1.937602 1.535996 24.804130 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:52:55 -1.40 +inf -510.987044 3 1 +2.2907 iter: 2 19:53:54 -2.21 -2.39 -511.928380 3 1 +1.7024 iter: 3 19:54:52 -2.73 -2.05 -510.828547 3 1 +2.2221 iter: 4 19:55:52 -3.21 -2.48 -510.648493 3 1 +2.2802 iter: 5 19:56:50 -3.43 -2.84 -510.628457 2 1 +2.2538 iter: 6 19:57:49 -3.78 -2.98 -510.624404 2 1 +2.2615 iter: 7 19:58:47 -4.24 -3.02 -510.635537 2 1 +2.1840 iter: 8 19:59:46 -4.51 -2.89 -510.620478 2 1 +2.2421 iter: 9 20:00:45 -4.67 -3.11 -510.618101 2 1 +2.2478 iter: 10 20:01:43 -4.68 -3.18 -510.618338 2 1 +2.2676 iter: 11 20:02:42 -5.10 -3.19 -510.619656 2 1 +2.2364 iter: 12 20:03:41 -5.11 -3.17 -510.618731 2 1 +2.2773 iter: 13 20:04:40 -4.80 -3.23 -510.618150 2 1 +2.2763 iter: 14 20:05:39 -4.58 -3.34 -510.617774 2 1 +2.2806 iter: 15 20:06:39 -4.61 -3.42 -510.623195 2 1 +2.2129 iter: 16 20:07:38 -5.02 -3.17 -510.616799 2 1 +2.2735 iter: 17 20:08:37 -5.24 -3.52 -510.616073 2 1 +2.2589 iter: 18 20:09:36 -5.22 -3.69 -510.615957 2 1 +2.2555 iter: 19 20:10:34 -5.53 -3.74 -510.616209 2 1 +2.2494 iter: 20 20:11:33 -5.84 -3.69 -510.616664 2 1 +2.2747 iter: 21 20:12:31 -5.71 -3.53 -510.615855 2 1 +2.2581 iter: 22 20:13:30 -5.93 -3.88 -510.615831 2 1 +2.2573 iter: 23 20:14:30 -5.94 -3.90 -510.615826 2 1 +2.2497 iter: 24 20:15:29 -5.87 -3.92 -510.616382 2 1 +2.2600 iter: 25 20:16:27 -5.86 -3.64 -510.615704 2 1 +2.2475 iter: 26 20:17:26 -6.01 -4.08 -510.615662 2 1 +2.2452 Converged after 26 iterations. Dipole moment: (-54.652538, -39.886489, -0.151630) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.250395) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004712) 1 O ( 0.000000, 0.000000, 0.031580) 2 O ( 0.000000, 0.000000, -0.016393) 3 O ( 0.000000, 0.000000, -0.016386) 4 O ( 0.000000, 0.000000, -0.028040) 5 O ( 0.000000, 0.000000, 0.002253) 6 O ( 0.000000, 0.000000, 0.000140) 7 O ( 0.000000, 0.000000, 0.000128) 8 O ( 0.000000, 0.000000, -0.011060) 9 O ( 0.000000, 0.000000, -0.013453) 10 O ( 0.000000, 0.000000, 0.000108) 11 O ( 0.000000, 0.000000, 0.000311) 12 O ( 0.000000, 0.000000, -0.001696) 13 O ( 0.000000, 0.000000, -0.007318) 14 O ( 0.000000, 0.000000, 0.028936) 15 O ( 0.000000, 0.000000, -0.019639) 16 O ( 0.000000, 0.000000, -0.019640) 17 O ( 0.000000, 0.000000, -0.009775) 18 O ( 0.000000, 0.000000, 0.003462) 19 O ( 0.000000, 0.000000, -0.001690) 20 O ( 0.000000, 0.000000, -0.001695) 21 O ( 0.000000, 0.000000, -0.010441) 22 O ( 0.000000, 0.000000, 0.073109) 23 O ( 0.000000, 0.000000, 0.004031) 24 O ( 0.000000, 0.000000, 0.004034) 25 O ( 0.000000, 0.000000, -0.164797) 26 O ( 0.000000, 0.000000, 0.062225) 27 O ( 0.000000, 0.000000, 0.060173) 28 O ( 0.000000, 0.000000, -0.007438) 29 O ( 0.000000, 0.000000, 0.028868) 30 O ( 0.000000, 0.000000, -0.016693) 31 O ( 0.000000, 0.000000, -0.016704) 32 O ( 0.000000, 0.000000, -0.010180) 33 O ( 0.000000, 0.000000, 0.003903) 34 O ( 0.000000, 0.000000, 0.000254) 35 O ( 0.000000, 0.000000, 0.000225) 36 O ( 0.000000, 0.000000, -0.016859) 37 O ( 0.000000, 0.000000, 0.068905) 38 O ( 0.000000, 0.000000, 0.000271) 39 O ( 0.000000, 0.000000, 0.000248) 40 O ( 0.000000, 0.000000, -0.138061) 41 O ( 0.000000, 0.000000, 0.001831) 42 O ( 0.000000, 0.000000, 0.000383) 43 O ( 0.000000, 0.000000, 0.163086) 44 O ( 0.000000, 0.000000, 0.160557) 45 O ( 0.000000, 0.000000, 0.161383) 46 Ru ( 0.000000, 0.000000, -0.189387) 47 Ru ( 0.000000, 0.000000, 0.648333) 48 Ru ( 0.000000, 0.000000, -0.089148) 49 Ru ( 0.000000, 0.000000, 0.025537) 50 Ru ( 0.000000, 0.000000, -0.087153) 51 Ru ( 0.000000, 0.000000, -0.078563) 52 Ru ( 0.000000, 0.000000, -0.018040) 53 Ru ( 0.000000, 0.000000, -0.265451) 54 Ru ( 0.000000, 0.000000, -0.264679) 55 Ru ( 0.000000, 0.000000, 0.636614) 56 Ru ( 0.000000, 0.000000, -0.078415) 57 Ru ( 0.000000, 0.000000, -0.034528) 58 Ru ( 0.000000, 0.000000, 0.170920) 59 Ru ( 0.000000, 0.000000, -0.059534) 60 Ru ( 0.000000, 0.000000, -1.033239) 61 Ru ( 0.000000, 0.000000, -0.269344) 62 Ru ( 0.000000, 0.000000, 0.650331) 63 Ru ( 0.000000, 0.000000, -0.082129) 64 Ru ( 0.000000, 0.000000, 0.030583) 65 Ru ( 0.000000, 0.000000, 0.175364) 66 Ru ( 0.000000, 0.000000, -0.091218) 67 Ru ( 0.000000, 0.000000, -0.202554) 68 O ( 0.000000, 0.000000, -0.029963) 69 Ni ( 0.000000, 0.000000, 1.149288) 70 Ni ( 0.000000, 0.000000, 1.200737) 71 O ( 0.000000, 0.000000, -0.001444) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.992019 Potential: -537.343435 External: +0.000000 XC: -379.918552 Entropy (-ST): -0.334684 Local: +22.821647 -------------------------- Free energy: -510.783004 Extrapolated: -510.615662 Dipole-layer corrected work functions: 5.628341, 6.088374 eV Spin contamination: 3.920692 electrons Fermi level: -5.85836 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03938 0.32464 -5.84481 0.14423 0 335 -5.93609 0.27520 -5.81479 0.09832 0 336 -5.89786 0.22928 -5.80169 0.08118 0 337 -5.85596 0.16268 -5.73198 0.02465 1 334 -5.98671 0.30957 -5.87664 0.19681 1 335 -5.95964 0.29449 -5.82559 0.11393 1 336 -5.91776 0.25546 -5.76487 0.04452 1 337 -5.83067 0.12167 -5.74843 0.03329 No gap Forces in eV/Ang: 0 O -0.00027 -0.00280 -0.32410 1 O 0.00038 0.00325 0.39066 2 O -0.48846 0.00242 -0.68005 3 O 0.48847 0.00229 -0.68021 4 O 0.00464 0.02556 -0.15979 5 O 0.00006 -0.00459 0.34936 6 O 0.02220 0.01727 -0.09064 7 O -0.02230 0.01715 -0.09165 8 O -0.00441 -0.06251 0.22943 9 O 0.00954 -0.04368 -0.01164 10 O -0.03603 0.02118 -0.07248 11 O 0.01853 0.01546 -0.07989 12 O 0.15921 0.01352 -0.02042 13 O 0.00069 -0.00769 -0.31507 14 O 0.00054 0.03494 0.37505 15 O -0.47476 0.00004 -0.68344 16 O 0.47447 0.00016 -0.68355 17 O 0.00492 -0.03013 0.05822 18 O -0.00210 0.09249 0.32606 19 O -0.05348 0.00135 -0.04518 20 O 0.05351 0.00167 -0.04601 21 O -0.00095 -0.11575 0.13016 22 O 0.00564 0.07888 0.03502 23 O -0.00306 -0.00949 0.04749 24 O -0.01022 -0.01027 0.05072 25 O -0.00779 -0.05950 -0.08386 26 O -0.29527 0.24177 -0.05189 27 O 0.34689 0.22550 -0.06929 28 O 0.00013 0.01001 -0.31297 29 O 0.00017 -0.03349 0.37521 30 O -0.48817 -0.00268 -0.67988 31 O 0.48812 -0.00247 -0.67988 32 O 0.00132 -0.00935 0.01967 33 O -0.00025 -0.08839 0.37671 34 O 0.01850 -0.02229 -0.09330 35 O -0.01851 -0.02243 -0.09370 36 O -0.00761 -0.11614 -0.07471 37 O 0.00125 -0.01349 0.20877 38 O -0.03992 -0.00731 0.00098 39 O 0.03775 0.00633 -0.00096 40 O 0.00336 0.60466 0.92401 41 O -0.00936 0.06307 0.00241 42 O -0.00754 -0.16902 -0.01456 43 O 0.00011 0.00044 1.63177 44 O -0.00002 -0.00414 1.64545 45 O 0.00012 0.00584 1.64371 46 Ru 0.00003 0.00080 1.66918 47 Ru -0.00012 0.00794 -2.52581 48 Ru -0.00165 -0.01074 0.20508 49 Ru -0.00018 -0.02277 -0.33422 50 Ru 0.01589 0.14419 0.10599 51 Ru -0.01754 0.07413 0.19281 52 Ru 0.07157 0.34848 0.91655 53 Ru 0.04537 0.32336 -0.27004 54 Ru 0.00013 -0.01115 1.65734 55 Ru 0.00008 -0.00060 -2.48169 56 Ru -0.00203 -0.07515 0.40317 57 Ru -0.00015 0.01417 -0.34140 58 Ru 0.03507 -0.43358 0.17893 59 Ru -0.02124 0.21904 -0.29205 60 Ru 0.05394 -1.26414 -0.68566 61 Ru 0.00010 0.00983 1.65611 62 Ru -0.00017 -0.00941 -2.52665 63 Ru -0.00108 0.07023 0.47886 64 Ru -0.00025 0.00560 -0.32745 65 Ru 0.02492 0.25449 -0.17402 66 Ru -0.01832 -0.32285 0.04000 67 Ru -0.07116 0.69534 -0.37208 68 O 0.00123 -0.04333 -0.72111 69 Ni -0.07064 -0.11281 -0.09806 70 Ni -0.06999 -0.45135 0.09950 71 O -0.20210 0.05241 -0.03733 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197346 -0.001729 20.148723 ( 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 -0.002466 -0.007889 23.421008 ( 0.0000, 0.0000, 0.0000) 9 O 3.197017 -0.002608 22.813680 ( 0.0000, 0.0000, 0.0000) 10 O 1.243367 1.533713 21.425315 ( 0.0000, 0.0000, 0.0000) 11 O 5.151154 1.533581 21.425101 ( 0.0000, 0.0000, 0.0000) 12 O 4.454801 1.536768 24.813635 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197397 3.097244 20.176469 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002576 3.078465 23.368619 ( 0.0000, 0.0000, 0.0000) 22 O 3.197669 3.080415 22.602064 ( 0.0000, 0.0000, 0.0000) 23 O 1.239831 4.657906 21.421731 ( 0.0000, 0.0000, 0.0000) 24 O 5.154680 4.657865 21.421173 ( 0.0000, 0.0000, 0.0000) 25 O -0.005851 3.145343 25.903582 ( 0.0000, 0.0000, 0.0000) 26 O 4.453177 4.653853 24.711194 ( 0.0000, 0.0000, 0.0000) 27 O 1.932632 4.655945 24.705449 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197442 6.225089 20.177329 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002682 6.228524 23.361761 ( 0.0000, 0.0000, 0.0000) 37 O 3.197952 6.241996 22.602383 ( 0.0000, 0.0000, 0.0000) 38 O 1.242663 7.788228 21.424053 ( 0.0000, 0.0000, 0.0000) 39 O 5.151843 7.788446 21.423481 ( 0.0000, 0.0000, 0.0000) 40 O -0.004348 6.156992 25.906776 ( 0.0000, 0.0000, 0.0000) 41 O 4.460049 7.767504 24.805452 ( 0.0000, 0.0000, 0.0000) 42 O 1.931527 7.761424 24.801805 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000418 -0.002378 21.421938 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197201 1.498978 21.476867 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192330 -0.010018 25.001889 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003988 1.602862 24.620864 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000598 3.088871 21.419466 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197436 4.660479 21.428780 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003579 4.654569 24.839548 ( 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 -0.000697 6.229927 21.416392 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197260 7.822984 21.476357 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001389 7.696800 24.618055 ( 0.0000, 0.0000, 0.0000) 68 O 3.179026 -0.020080 26.706091 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196648 6.191498 24.564379 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194966 3.119679 24.565497 ( 0.0000, 0.0000, 1.1000) 71 O 1.930794 1.540708 24.804328 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:19:38 -1.51 +inf -511.310989 3 1 +1.8865 iter: 2 20:20:37 -2.12 -2.23 -516.024609 4 1 +3.2457 iter: 3 20:21:35 -2.61 -1.71 -510.816289 3 1 +2.1587 iter: 4 20:22:34 -3.30 -2.54 -510.719730 3 1 +2.3077 iter: 5 20:23:33 -3.60 -2.82 -510.696768 3 1 +2.3218 iter: 6 20:24:31 -3.79 -2.98 -510.696607 2 1 +2.3668 iter: 7 20:25:30 -3.98 -3.06 -510.700077 3 1 +2.3694 iter: 8 20:26:29 -4.59 -3.04 -510.700104 2 1 +2.4093 iter: 9 20:27:27 -4.72 -3.07 -510.694098 3 1 +2.3731 iter: 10 20:28:26 -4.77 -3.20 -510.693099 2 1 +2.3523 iter: 11 20:29:25 -4.88 -3.22 -510.692457 2 1 +2.3536 iter: 12 20:30:24 -4.61 -3.25 -510.696885 2 1 +2.3832 iter: 13 20:31:22 -4.86 -3.15 -510.690851 3 1 +2.3419 iter: 14 20:32:21 -4.98 -3.43 -510.690509 2 1 +2.3447 iter: 15 20:33:19 -4.96 -3.57 -510.690592 2 1 +2.3343 iter: 16 20:34:19 -5.15 -3.64 -510.691394 2 1 +2.3259 iter: 17 20:35:17 -5.50 -3.58 -510.691731 2 1 +2.2917 iter: 18 20:36:16 -5.45 -3.46 -510.690752 2 1 +2.3094 iter: 19 20:37:15 -5.64 -3.82 -510.690803 2 1 +2.3017 iter: 20 20:38:13 -5.93 -3.87 -510.690815 2 1 +2.3026 iter: 21 20:39:12 -6.21 -3.91 -510.690958 2 1 +2.2843 iter: 22 20:40:11 -6.50 -3.79 -510.690829 2 1 +2.3007 iter: 23 20:41:10 -6.51 -3.97 -510.690789 2 1 +2.3025 iter: 24 20:42:09 -6.20 -4.04 -510.690779 2 1 +2.2890 Converged after 24 iterations. Dipole moment: (-55.699603, -40.985534, -0.151326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.301615) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002878) 1 O ( 0.000000, 0.000000, 0.032006) 2 O ( 0.000000, 0.000000, -0.014710) 3 O ( 0.000000, 0.000000, -0.014705) 4 O ( 0.000000, 0.000000, -0.030159) 5 O ( 0.000000, 0.000000, 0.001461) 6 O ( 0.000000, 0.000000, 0.000501) 7 O ( 0.000000, 0.000000, 0.000479) 8 O ( 0.000000, 0.000000, -0.008247) 9 O ( 0.000000, 0.000000, -0.011726) 10 O ( 0.000000, 0.000000, 0.000677) 11 O ( 0.000000, 0.000000, 0.000783) 12 O ( 0.000000, 0.000000, -0.001358) 13 O ( 0.000000, 0.000000, -0.005127) 14 O ( 0.000000, 0.000000, 0.029433) 15 O ( 0.000000, 0.000000, -0.017854) 16 O ( 0.000000, 0.000000, -0.017848) 17 O ( 0.000000, 0.000000, -0.009620) 18 O ( 0.000000, 0.000000, 0.002698) 19 O ( 0.000000, 0.000000, -0.001827) 20 O ( 0.000000, 0.000000, -0.001848) 21 O ( 0.000000, 0.000000, -0.008874) 22 O ( 0.000000, 0.000000, 0.072455) 23 O ( 0.000000, 0.000000, 0.003938) 24 O ( 0.000000, 0.000000, 0.003873) 25 O ( 0.000000, 0.000000, -0.160266) 26 O ( 0.000000, 0.000000, 0.063799) 27 O ( 0.000000, 0.000000, 0.061544) 28 O ( 0.000000, 0.000000, -0.005499) 29 O ( 0.000000, 0.000000, 0.029452) 30 O ( 0.000000, 0.000000, -0.014828) 31 O ( 0.000000, 0.000000, -0.014827) 32 O ( 0.000000, 0.000000, -0.009600) 33 O ( 0.000000, 0.000000, 0.002494) 34 O ( 0.000000, 0.000000, 0.000474) 35 O ( 0.000000, 0.000000, 0.000463) 36 O ( 0.000000, 0.000000, -0.010165) 37 O ( 0.000000, 0.000000, 0.072555) 38 O ( 0.000000, 0.000000, 0.000598) 39 O ( 0.000000, 0.000000, 0.000681) 40 O ( 0.000000, 0.000000, -0.158293) 41 O ( 0.000000, 0.000000, -0.001351) 42 O ( 0.000000, 0.000000, -0.001348) 43 O ( 0.000000, 0.000000, 0.162078) 44 O ( 0.000000, 0.000000, 0.159424) 45 O ( 0.000000, 0.000000, 0.159532) 46 Ru ( 0.000000, 0.000000, -0.165213) 47 Ru ( 0.000000, 0.000000, 0.642954) 48 Ru ( 0.000000, 0.000000, -0.087507) 49 Ru ( 0.000000, 0.000000, 0.027851) 50 Ru ( 0.000000, 0.000000, -0.083280) 51 Ru ( 0.000000, 0.000000, -0.083160) 52 Ru ( 0.000000, 0.000000, -0.014373) 53 Ru ( 0.000000, 0.000000, -0.231970) 54 Ru ( 0.000000, 0.000000, -0.240575) 55 Ru ( 0.000000, 0.000000, 0.630623) 56 Ru ( 0.000000, 0.000000, -0.080092) 57 Ru ( 0.000000, 0.000000, -0.036070) 58 Ru ( 0.000000, 0.000000, 0.177942) 59 Ru ( 0.000000, 0.000000, -0.049128) 60 Ru ( 0.000000, 0.000000, -1.077631) 61 Ru ( 0.000000, 0.000000, -0.243327) 62 Ru ( 0.000000, 0.000000, 0.643371) 63 Ru ( 0.000000, 0.000000, -0.080432) 64 Ru ( 0.000000, 0.000000, 0.026587) 65 Ru ( 0.000000, 0.000000, 0.177749) 66 Ru ( 0.000000, 0.000000, -0.082534) 67 Ru ( 0.000000, 0.000000, -0.235792) 68 O ( 0.000000, 0.000000, -0.026038) 69 Ni ( 0.000000, 0.000000, 1.166048) 70 Ni ( 0.000000, 0.000000, 1.172673) 71 O ( 0.000000, 0.000000, -0.001455) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.336686 Potential: -536.808978 External: +0.000000 XC: -379.863170 Entropy (-ST): -0.337922 Local: +22.813644 -------------------------- Free energy: -510.859740 Extrapolated: -510.690779 Dipole-layer corrected work functions: 5.627914, 6.087024 eV Spin contamination: 3.848893 electrons Fermi level: -5.85747 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04166 0.32516 -5.84193 0.14098 0 335 -5.93907 0.27882 -5.81045 0.09361 0 336 -5.89695 0.22925 -5.80112 0.08157 0 337 -5.85299 0.15920 -5.73488 0.02644 1 334 -5.98386 0.30869 -5.87113 0.18930 1 335 -5.96119 0.29613 -5.81875 0.10518 1 336 -5.91405 0.25205 -5.77309 0.05203 1 337 -5.83485 0.12959 -5.75546 0.03835 No gap Forces in eV/Ang: 0 O 0.00006 0.00219 -0.32755 1 O 0.00029 0.00100 0.40005 2 O -0.48944 0.00147 -0.68210 3 O 0.48944 0.00138 -0.68211 4 O 0.00008 -0.00706 0.02667 5 O 0.00068 -0.00128 0.31248 6 O 0.02597 0.02217 -0.09587 7 O -0.02606 0.02229 -0.09610 8 O -0.00877 0.06454 -0.02071 9 O 0.00121 -0.01455 0.09691 10 O -0.00389 -0.01869 0.00737 11 O 0.00596 -0.01832 0.00599 12 O 0.01107 -0.03646 -0.00213 13 O 0.00010 -0.01135 -0.31146 14 O 0.00009 0.03379 0.37039 15 O -0.47473 0.00030 -0.68479 16 O 0.47466 0.00029 -0.68474 17 O -0.00101 -0.02646 0.02489 18 O 0.00039 0.05518 0.32749 19 O -0.05785 -0.00044 -0.04004 20 O 0.05759 -0.00056 -0.04024 21 O -0.00921 0.03852 -0.10250 22 O -0.00152 -0.01092 0.00798 23 O -0.00232 -0.00437 0.01137 24 O 0.00631 -0.00459 0.00748 25 O -0.00856 0.01931 0.01069 26 O 0.01425 -0.08843 0.03459 27 O -0.04345 -0.07940 -0.01785 28 O 0.00011 0.00727 -0.30947 29 O 0.00010 -0.03291 0.36857 30 O -0.48925 -0.00167 -0.68226 31 O 0.48925 -0.00164 -0.68222 32 O -0.00044 0.02069 0.00311 33 O 0.00003 -0.07112 0.29077 34 O 0.02509 -0.02608 -0.09326 35 O -0.02523 -0.02616 -0.09356 36 O -0.00507 -0.02877 0.01623 37 O -0.00034 -0.00915 -0.06696 38 O -0.00088 0.01568 -0.00223 39 O 0.00021 0.01258 -0.00277 40 O -0.01373 -0.10906 -0.12437 41 O -0.04335 -0.04450 -0.00261 42 O 0.02835 0.03552 0.00168 43 O 0.00003 0.00039 1.63214 44 O -0.00006 -0.00335 1.64545 45 O -0.00004 0.00434 1.64543 46 Ru 0.00003 -0.00002 1.67968 47 Ru -0.00005 0.00995 -2.52941 48 Ru -0.00103 -0.00553 0.24279 49 Ru -0.00022 -0.00964 -0.33597 50 Ru -0.00198 -0.00348 0.02081 51 Ru -0.00219 0.01197 -0.01777 52 Ru -0.01668 0.01145 -0.10499 53 Ru -0.01200 -0.02638 0.02674 54 Ru 0.00014 -0.00896 1.66694 55 Ru 0.00003 -0.00015 -2.48444 56 Ru -0.00095 -0.08279 0.44036 57 Ru -0.00009 0.00189 -0.34775 58 Ru 0.00161 0.02216 0.00484 59 Ru -0.00499 0.01949 -0.02287 60 Ru 0.00615 0.05044 0.05283 61 Ru 0.00015 0.00879 1.66528 62 Ru -0.00013 -0.01052 -2.52925 63 Ru -0.00059 0.07745 0.44474 64 Ru -0.00007 0.01187 -0.33908 65 Ru 0.00171 -0.02635 -0.00680 66 Ru -0.00145 -0.01628 -0.02289 67 Ru -0.00299 -0.00197 0.03827 68 O 0.00246 0.00838 0.08566 69 Ni 0.00052 0.02256 0.02246 70 Ni -0.00393 -0.00465 0.00668 71 O 0.02247 -0.07495 0.00698 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197339 -0.001655 20.149439 ( 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 -0.002889 -0.007697 23.421350 ( 0.0000, 0.0000, 0.0000) 9 O 3.196996 -0.002588 22.814038 ( 0.0000, 0.0000, 0.0000) 10 O 1.243200 1.533564 21.425484 ( 0.0000, 0.0000, 0.0000) 11 O 5.151293 1.533458 21.425205 ( 0.0000, 0.0000, 0.0000) 12 O 4.454610 1.536494 24.813531 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197350 3.097373 20.176383 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002851 3.079090 23.368319 ( 0.0000, 0.0000, 0.0000) 22 O 3.197637 3.080428 22.602223 ( 0.0000, 0.0000, 0.0000) 23 O 1.239851 4.658010 21.421987 ( 0.0000, 0.0000, 0.0000) 24 O 5.154667 4.657970 21.421363 ( 0.0000, 0.0000, 0.0000) 25 O -0.006073 3.145948 25.904324 ( 0.0000, 0.0000, 0.0000) 26 O 4.453459 4.652875 24.712728 ( 0.0000, 0.0000, 0.0000) 27 O 1.930910 4.655384 24.705743 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197437 6.225126 20.177144 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002878 6.228369 23.362221 ( 0.0000, 0.0000, 0.0000) 37 O 3.197931 6.241900 22.601652 ( 0.0000, 0.0000, 0.0000) 38 O 1.242740 7.788378 21.424037 ( 0.0000, 0.0000, 0.0000) 39 O 5.151712 7.788526 21.423379 ( 0.0000, 0.0000, 0.0000) 40 O -0.004678 6.155518 25.906891 ( 0.0000, 0.0000, 0.0000) 41 O 4.459482 7.765888 24.805601 ( 0.0000, 0.0000, 0.0000) 42 O 1.931711 7.761813 24.801808 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000498 -0.002725 21.422412 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197196 1.498861 21.475972 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191990 -0.010417 24.999982 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004363 1.602231 24.622337 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000649 3.089682 21.419723 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197410 4.660403 21.429180 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004011 4.655972 24.841491 ( 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 -0.000713 6.229275 21.416979 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197263 7.823586 21.475772 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001453 7.695652 24.619915 ( 0.0000, 0.0000, 0.0000) 68 O 3.179278 -0.020028 26.705789 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196636 6.191808 24.564929 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194856 3.120916 24.565188 ( 0.0000, 0.0000, 1.1000) 71 O 1.931115 1.539882 24.804376 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:44:21 -3.55 +inf -510.878749 3 1 +2.3038 iter: 2 20:45:20 -3.12 -2.51 -512.079670 3 1 +2.7172 iter: 3 20:46:19 -3.29 -1.99 -510.695363 3 1 +2.4025 iter: 4 20:47:18 -4.23 -3.33 -510.692453 2 1 +2.3972 iter: 5 20:48:16 -4.51 -3.54 -510.690538 2 1 +2.3665 iter: 6 20:49:15 -5.02 -3.84 -510.690290 2 1 +2.3420 iter: 7 20:50:14 -5.33 -3.91 -510.690930 2 1 +2.3569 iter: 8 20:51:12 -5.80 -3.78 -510.690327 2 1 +2.3365 iter: 9 20:52:11 -6.09 -4.03 -510.690382 2 1 +2.3386 Converged after 9 iterations. Dipole moment: (-55.576628, -40.971485, -0.150775) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.363405) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002507) 1 O ( 0.000000, 0.000000, 0.032168) 2 O ( 0.000000, 0.000000, -0.013758) 3 O ( 0.000000, 0.000000, -0.013752) 4 O ( 0.000000, 0.000000, -0.029679) 5 O ( 0.000000, 0.000000, 0.001397) 6 O ( 0.000000, 0.000000, 0.000457) 7 O ( 0.000000, 0.000000, 0.000436) 8 O ( 0.000000, 0.000000, -0.009048) 9 O ( 0.000000, 0.000000, -0.011299) 10 O ( 0.000000, 0.000000, 0.000561) 11 O ( 0.000000, 0.000000, 0.000673) 12 O ( 0.000000, 0.000000, -0.001188) 13 O ( 0.000000, 0.000000, -0.004825) 14 O ( 0.000000, 0.000000, 0.029531) 15 O ( 0.000000, 0.000000, -0.016820) 16 O ( 0.000000, 0.000000, -0.016817) 17 O ( 0.000000, 0.000000, -0.009557) 18 O ( 0.000000, 0.000000, 0.002540) 19 O ( 0.000000, 0.000000, -0.001787) 20 O ( 0.000000, 0.000000, -0.001805) 21 O ( 0.000000, 0.000000, -0.008818) 22 O ( 0.000000, 0.000000, 0.071949) 23 O ( 0.000000, 0.000000, 0.003792) 24 O ( 0.000000, 0.000000, 0.003730) 25 O ( 0.000000, 0.000000, -0.157822) 26 O ( 0.000000, 0.000000, 0.065866) 27 O ( 0.000000, 0.000000, 0.063555) 28 O ( 0.000000, 0.000000, -0.005135) 29 O ( 0.000000, 0.000000, 0.029561) 30 O ( 0.000000, 0.000000, -0.013872) 31 O ( 0.000000, 0.000000, -0.013871) 32 O ( 0.000000, 0.000000, -0.009551) 33 O ( 0.000000, 0.000000, 0.002450) 34 O ( 0.000000, 0.000000, 0.000436) 35 O ( 0.000000, 0.000000, 0.000425) 36 O ( 0.000000, 0.000000, -0.010618) 37 O ( 0.000000, 0.000000, 0.071920) 38 O ( 0.000000, 0.000000, 0.000518) 39 O ( 0.000000, 0.000000, 0.000589) 40 O ( 0.000000, 0.000000, -0.155233) 41 O ( 0.000000, 0.000000, -0.000824) 42 O ( 0.000000, 0.000000, -0.000989) 43 O ( 0.000000, 0.000000, 0.161584) 44 O ( 0.000000, 0.000000, 0.158574) 45 O ( 0.000000, 0.000000, 0.158794) 46 Ru ( 0.000000, 0.000000, -0.157044) 47 Ru ( 0.000000, 0.000000, 0.644176) 48 Ru ( 0.000000, 0.000000, -0.087184) 49 Ru ( 0.000000, 0.000000, 0.027675) 50 Ru ( 0.000000, 0.000000, -0.081599) 51 Ru ( 0.000000, 0.000000, -0.083326) 52 Ru ( 0.000000, 0.000000, -0.016721) 53 Ru ( 0.000000, 0.000000, -0.231682) 54 Ru ( 0.000000, 0.000000, -0.230345) 55 Ru ( 0.000000, 0.000000, 0.627081) 56 Ru ( 0.000000, 0.000000, -0.079616) 57 Ru ( 0.000000, 0.000000, -0.033233) 58 Ru ( 0.000000, 0.000000, 0.172825) 59 Ru ( 0.000000, 0.000000, -0.050950) 60 Ru ( 0.000000, 0.000000, -1.055870) 61 Ru ( 0.000000, 0.000000, -0.232763) 62 Ru ( 0.000000, 0.000000, 0.645365) 63 Ru ( 0.000000, 0.000000, -0.080412) 64 Ru ( 0.000000, 0.000000, 0.026703) 65 Ru ( 0.000000, 0.000000, 0.172436) 66 Ru ( 0.000000, 0.000000, -0.081258) 67 Ru ( 0.000000, 0.000000, -0.231084) 68 O ( 0.000000, 0.000000, -0.026849) 69 Ni ( 0.000000, 0.000000, 1.161531) 70 Ni ( 0.000000, 0.000000, 1.172865) 71 O ( 0.000000, 0.000000, -0.001239) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.375825 Potential: -536.904271 External: +0.000000 XC: -379.812512 Entropy (-ST): -0.337853 Local: +22.819502 -------------------------- Free energy: -510.859309 Extrapolated: -510.690382 Dipole-layer corrected work functions: 5.630508, 6.087947 eV Spin contamination: 3.771178 electrons Fermi level: -5.85923 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04376 0.32522 -5.84273 0.13941 0 335 -5.94073 0.27872 -5.80986 0.09048 0 336 -5.89989 0.23093 -5.80256 0.08118 0 337 -5.85580 0.16096 -5.73590 0.02608 1 334 -5.98600 0.30886 -5.87122 0.18657 1 335 -5.96313 0.29625 -5.82012 0.10463 1 336 -5.91646 0.25284 -5.77079 0.04857 1 337 -5.84098 0.13659 -5.75641 0.03781 No gap Forces in eV/Ang: 0 O -0.00003 0.00060 -0.32869 1 O 0.00026 0.00112 0.40955 2 O -0.48997 0.00135 -0.68211 3 O 0.48998 0.00129 -0.68214 4 O 0.00082 0.00550 0.02013 5 O 0.00027 0.00018 0.31729 6 O 0.02346 0.02046 -0.09282 7 O -0.02345 0.02046 -0.09354 8 O -0.01393 0.02303 0.03827 9 O 0.00550 -0.01879 0.07337 10 O -0.00635 -0.00907 -0.01053 11 O 0.00640 -0.01059 -0.01425 12 O 0.01742 -0.02119 -0.00103 13 O 0.00011 -0.01076 -0.31238 14 O 0.00010 0.03435 0.37921 15 O -0.47511 0.00024 -0.68462 16 O 0.47499 0.00025 -0.68462 17 O -0.00010 -0.02795 0.02734 18 O 0.00007 0.05648 0.32371 19 O -0.05838 -0.00079 -0.04124 20 O 0.05827 -0.00074 -0.04195 21 O -0.00941 0.03235 -0.05901 22 O -0.00115 0.00169 0.01940 23 O 0.00105 0.00031 0.01994 24 O 0.00139 -0.00044 0.01662 25 O -0.00692 0.01912 -0.01461 26 O -0.04880 -0.04134 0.01386 27 O 0.01093 -0.02936 -0.04261 28 O 0.00007 0.00797 -0.31441 29 O 0.00005 -0.03325 0.37888 30 O -0.48969 -0.00153 -0.68214 31 O 0.48970 -0.00148 -0.68211 32 O -0.00076 0.01280 0.00306 33 O 0.00016 -0.07296 0.31499 34 O 0.02271 -0.02379 -0.09373 35 O -0.02277 -0.02394 -0.09419 36 O -0.00441 -0.05590 -0.01726 37 O -0.00137 -0.02418 -0.00984 38 O -0.00267 0.01089 -0.00080 39 O 0.00170 0.01178 -0.00179 40 O -0.01109 -0.02474 0.06513 41 O -0.03077 -0.05198 -0.00381 42 O 0.01659 -0.00173 0.00026 43 O 0.00005 0.00011 1.62189 44 O -0.00006 -0.00422 1.63603 45 O -0.00003 0.00559 1.63525 46 Ru 0.00006 -0.00002 1.67261 47 Ru -0.00006 0.00597 -2.52791 48 Ru -0.00078 -0.00333 0.24357 49 Ru -0.00050 -0.01010 -0.32865 50 Ru -0.00085 0.00301 0.00892 51 Ru -0.00191 0.02827 0.00041 52 Ru 0.02565 0.01485 0.05018 53 Ru 0.00306 0.01304 0.00939 54 Ru 0.00015 -0.01029 1.65834 55 Ru 0.00006 -0.00047 -2.48101 56 Ru -0.00055 -0.08452 0.43264 57 Ru -0.00034 -0.00268 -0.34653 58 Ru 0.00486 -0.02802 0.00545 59 Ru -0.00445 0.02104 -0.04383 60 Ru 0.00744 -0.13623 -0.07500 61 Ru 0.00014 0.01005 1.65775 62 Ru -0.00013 -0.00636 -2.52837 63 Ru -0.00052 0.07612 0.44144 64 Ru -0.00024 0.01603 -0.33402 65 Ru 0.00541 0.01367 -0.02060 66 Ru -0.00165 -0.04627 0.00063 67 Ru -0.01168 0.11826 -0.02405 68 O 0.00796 -0.00231 -0.02720 69 Ni -0.01827 -0.01032 -0.00250 70 Ni -0.01730 -0.04251 0.01372 71 O 0.00883 -0.04923 0.00673 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197337 -0.001516 20.150308 ( 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 -0.003175 -0.007356 23.421464 ( 0.0000, 0.0000, 0.0000) 9 O 3.197024 -0.002891 22.814477 ( 0.0000, 0.0000, 0.0000) 10 O 1.243227 1.533488 21.425465 ( 0.0000, 0.0000, 0.0000) 11 O 5.151242 1.533367 21.425139 ( 0.0000, 0.0000, 0.0000) 12 O 4.454883 1.536232 24.813518 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197328 3.097399 20.176476 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003018 3.079233 23.367849 ( 0.0000, 0.0000, 0.0000) 22 O 3.197616 3.081164 22.602787 ( 0.0000, 0.0000, 0.0000) 23 O 1.239703 4.658065 21.422410 ( 0.0000, 0.0000, 0.0000) 24 O 5.154796 4.658001 21.421735 ( 0.0000, 0.0000, 0.0000) 25 O -0.006240 3.146006 25.904300 ( 0.0000, 0.0000, 0.0000) 26 O 4.452624 4.652386 24.713313 ( 0.0000, 0.0000, 0.0000) 27 O 1.930978 4.655136 24.705415 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197420 6.225114 20.176850 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002965 6.228325 23.362198 ( 0.0000, 0.0000, 0.0000) 37 O 3.197905 6.241341 22.601853 ( 0.0000, 0.0000, 0.0000) 38 O 1.242776 7.788692 21.424020 ( 0.0000, 0.0000, 0.0000) 39 O 5.151627 7.788871 21.423326 ( 0.0000, 0.0000, 0.0000) 40 O -0.004848 6.154873 25.907759 ( 0.0000, 0.0000, 0.0000) 41 O 4.458881 7.765124 24.805686 ( 0.0000, 0.0000, 0.0000) 42 O 1.931922 7.762075 24.801881 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000527 -0.002694 21.422809 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197171 1.499097 21.476056 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191996 -0.010130 25.000078 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004449 1.602072 24.622729 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000628 3.089488 21.420136 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197359 4.660664 21.428957 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004020 4.655423 24.841213 ( 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 -0.000691 6.229394 21.416873 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197238 7.823307 21.475730 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001647 7.696678 24.620262 ( 0.0000, 0.0000, 0.0000) 68 O 3.179417 -0.019922 26.705556 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196450 6.191883 24.565108 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194659 3.120500 24.565481 ( 0.0000, 0.0000, 1.1000) 71 O 1.930962 1.539363 24.804463 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:54:22 -3.62 +inf -511.268196 3 1 +1.8476 iter: 2 20:55:22 -2.65 -2.23 -516.674139 3 1 +2.8596 iter: 3 20:56:21 -2.81 -1.67 -510.710381 3 1 +2.2856 iter: 4 20:57:19 -3.79 -2.90 -510.694477 2 1 +2.3825 iter: 5 20:58:18 -4.34 -3.15 -510.689012 2 1 +2.4102 iter: 6 20:59:16 -4.44 -3.37 -510.688182 3 1 +2.4102 iter: 7 21:00:15 -4.72 -3.65 -510.689772 2 1 +2.4105 iter: 8 21:01:13 -4.88 -3.87 -510.690649 2 1 +2.3897 iter: 9 21:02:12 -5.03 -3.85 -510.691000 2 1 +2.3656 iter: 10 21:03:10 -5.77 -3.97 -510.690993 2 1 +2.3560 iter: 11 21:04:09 -5.71 -3.95 -510.691407 2 1 +2.3622 iter: 12 21:05:08 -6.31 -3.90 -510.690875 2 1 +2.3486 iter: 13 21:06:07 -6.50 -4.19 -510.690808 2 1 +2.3405 Converged after 13 iterations. Dipole moment: (-55.515445, -41.013852, -0.153336) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.351758) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002215) 1 O ( 0.000000, 0.000000, 0.031835) 2 O ( 0.000000, 0.000000, -0.013326) 3 O ( 0.000000, 0.000000, -0.013319) 4 O ( 0.000000, 0.000000, -0.029644) 5 O ( 0.000000, 0.000000, 0.001022) 6 O ( 0.000000, 0.000000, 0.000521) 7 O ( 0.000000, 0.000000, 0.000500) 8 O ( 0.000000, 0.000000, -0.008138) 9 O ( 0.000000, 0.000000, -0.012387) 10 O ( 0.000000, 0.000000, 0.000531) 11 O ( 0.000000, 0.000000, 0.000649) 12 O ( 0.000000, 0.000000, -0.001396) 13 O ( 0.000000, 0.000000, -0.004352) 14 O ( 0.000000, 0.000000, 0.029298) 15 O ( 0.000000, 0.000000, -0.016451) 16 O ( 0.000000, 0.000000, -0.016447) 17 O ( 0.000000, 0.000000, -0.009477) 18 O ( 0.000000, 0.000000, 0.002330) 19 O ( 0.000000, 0.000000, -0.001773) 20 O ( 0.000000, 0.000000, -0.001791) 21 O ( 0.000000, 0.000000, -0.008385) 22 O ( 0.000000, 0.000000, 0.072407) 23 O ( 0.000000, 0.000000, 0.003826) 24 O ( 0.000000, 0.000000, 0.003768) 25 O ( 0.000000, 0.000000, -0.160170) 26 O ( 0.000000, 0.000000, 0.063201) 27 O ( 0.000000, 0.000000, 0.060519) 28 O ( 0.000000, 0.000000, -0.004685) 29 O ( 0.000000, 0.000000, 0.029339) 30 O ( 0.000000, 0.000000, -0.013424) 31 O ( 0.000000, 0.000000, -0.013422) 32 O ( 0.000000, 0.000000, -0.009450) 33 O ( 0.000000, 0.000000, 0.002394) 34 O ( 0.000000, 0.000000, 0.000499) 35 O ( 0.000000, 0.000000, 0.000482) 36 O ( 0.000000, 0.000000, -0.010784) 37 O ( 0.000000, 0.000000, 0.072253) 38 O ( 0.000000, 0.000000, 0.000520) 39 O ( 0.000000, 0.000000, 0.000598) 40 O ( 0.000000, 0.000000, -0.157699) 41 O ( 0.000000, 0.000000, -0.001139) 42 O ( 0.000000, 0.000000, -0.001339) 43 O ( 0.000000, 0.000000, 0.161781) 44 O ( 0.000000, 0.000000, 0.159224) 45 O ( 0.000000, 0.000000, 0.159400) 46 Ru ( 0.000000, 0.000000, -0.148096) 47 Ru ( 0.000000, 0.000000, 0.639551) 48 Ru ( 0.000000, 0.000000, -0.085357) 49 Ru ( 0.000000, 0.000000, 0.025574) 50 Ru ( 0.000000, 0.000000, -0.081831) 51 Ru ( 0.000000, 0.000000, -0.084208) 52 Ru ( 0.000000, 0.000000, -0.013522) 53 Ru ( 0.000000, 0.000000, -0.228632) 54 Ru ( 0.000000, 0.000000, -0.223431) 55 Ru ( 0.000000, 0.000000, 0.627251) 56 Ru ( 0.000000, 0.000000, -0.077327) 57 Ru ( 0.000000, 0.000000, -0.037509) 58 Ru ( 0.000000, 0.000000, 0.175147) 59 Ru ( 0.000000, 0.000000, -0.048128) 60 Ru ( 0.000000, 0.000000, -1.082212) 61 Ru ( 0.000000, 0.000000, -0.225350) 62 Ru ( 0.000000, 0.000000, 0.640180) 63 Ru ( 0.000000, 0.000000, -0.077818) 64 Ru ( 0.000000, 0.000000, 0.023783) 65 Ru ( 0.000000, 0.000000, 0.176372) 66 Ru ( 0.000000, 0.000000, -0.083859) 67 Ru ( 0.000000, 0.000000, -0.234604) 68 O ( 0.000000, 0.000000, -0.025600) 69 Ni ( 0.000000, 0.000000, 1.164018) 70 Ni ( 0.000000, 0.000000, 1.172913) 71 O ( 0.000000, 0.000000, -0.001449) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +383.232492 Potential: -536.766416 External: +0.000000 XC: -379.808991 Entropy (-ST): -0.337602 Local: +22.820908 -------------------------- Free energy: -510.859608 Extrapolated: -510.690808 Dipole-layer corrected work functions: 5.627178, 6.092386 eV Spin contamination: 3.771112 electrons Fermi level: -5.85978 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04558 0.32541 -5.84284 0.13870 0 335 -5.94350 0.28072 -5.80963 0.08945 0 336 -5.89838 0.22799 -5.80351 0.08167 0 337 -5.85537 0.15932 -5.73700 0.02634 1 334 -5.98666 0.30891 -5.87148 0.18608 1 335 -5.96496 0.29708 -5.82010 0.10380 1 336 -5.91722 0.25310 -5.77308 0.05002 1 337 -5.84250 0.13815 -5.75670 0.03762 No gap Forces in eV/Ang: 0 O 0.00003 0.00035 -0.32729 1 O 0.00024 0.00088 0.40510 2 O -0.48954 0.00127 -0.68059 3 O 0.48954 0.00117 -0.68061 4 O 0.00084 0.00587 -0.00836 5 O 0.00065 0.00059 0.32260 6 O 0.02271 0.02034 -0.09185 7 O -0.02279 0.02034 -0.09238 8 O -0.00574 -0.00606 0.03882 9 O 0.00115 -0.01151 0.04421 10 O -0.01218 0.00232 -0.00753 11 O 0.01272 0.00054 -0.01044 12 O 0.00020 0.00055 -0.00238 13 O 0.00023 -0.01016 -0.31042 14 O 0.00011 0.03422 0.37655 15 O -0.47513 0.00019 -0.68315 16 O 0.47501 0.00021 -0.68312 17 O -0.00005 -0.01929 0.02952 18 O 0.00043 0.05695 0.32638 19 O -0.05732 -0.00082 -0.03988 20 O 0.05715 -0.00087 -0.04043 21 O -0.00607 0.01999 -0.01608 22 O -0.00054 -0.02435 0.00488 23 O 0.01505 0.00021 0.01622 24 O -0.01430 0.00010 0.01360 25 O -0.00638 0.00552 -0.02667 26 O -0.05169 -0.00366 0.02042 27 O 0.03541 0.00315 -0.02920 28 O 0.00013 0.00732 -0.31086 29 O 0.00006 -0.03304 0.37540 30 O -0.48936 -0.00139 -0.68081 31 O 0.48936 -0.00133 -0.68079 32 O -0.00077 0.00827 0.01586 33 O 0.00018 -0.07300 0.31861 34 O 0.02167 -0.02347 -0.09124 35 O -0.02177 -0.02349 -0.09170 36 O -0.00409 -0.04282 -0.01530 37 O -0.00100 -0.00413 0.00015 38 O -0.00690 -0.00684 0.00024 39 O 0.00732 -0.00556 -0.00046 40 O -0.00936 0.01011 0.09087 41 O -0.00189 -0.02055 0.00356 42 O -0.01377 -0.01198 0.00117 43 O 0.00003 0.00041 1.61681 44 O -0.00005 -0.00380 1.62995 45 O -0.00001 0.00484 1.62972 46 Ru 0.00007 -0.00002 1.68187 47 Ru -0.00006 0.01112 -2.52257 48 Ru -0.00084 -0.00382 0.25609 49 Ru -0.00046 -0.01138 -0.32794 50 Ru -0.00060 0.00091 -0.00021 51 Ru -0.00125 0.02320 0.00318 52 Ru 0.01749 -0.00047 0.03362 53 Ru 0.00438 0.04578 -0.00153 54 Ru 0.00016 -0.00914 1.66958 55 Ru 0.00006 -0.00038 -2.47795 56 Ru -0.00067 -0.08387 0.43777 57 Ru -0.00050 -0.00257 -0.34128 58 Ru 0.00202 -0.01574 -0.00610 59 Ru -0.00208 0.00950 -0.02406 60 Ru -0.00672 -0.09231 -0.02884 61 Ru 0.00016 0.00894 1.66878 62 Ru -0.00014 -0.01161 -2.52262 63 Ru -0.00049 0.07645 0.44376 64 Ru -0.00027 0.01744 -0.33165 65 Ru 0.00279 0.00933 -0.01264 66 Ru -0.00149 -0.03086 0.00465 67 Ru -0.01208 0.04030 -0.01553 68 O 0.00130 -0.00480 -0.02686 69 Ni -0.01731 -0.02813 0.00485 70 Ni -0.01555 -0.04165 0.01816 71 O 0.00574 -0.00775 -0.00221 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197347 -0.001355 20.150901 ( 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 -0.003450 -0.007115 23.421387 ( 0.0000, 0.0000, 0.0000) 9 O 3.197044 -0.003345 22.815650 ( 0.0000, 0.0000, 0.0000) 10 O 1.242956 1.533610 21.425151 ( 0.0000, 0.0000, 0.0000) 11 O 5.151518 1.533440 21.424758 ( 0.0000, 0.0000, 0.0000) 12 O 4.455050 1.536092 24.813660 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197311 3.097179 20.176934 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003216 3.079526 23.367408 ( 0.0000, 0.0000, 0.0000) 22 O 3.197595 3.081334 22.603291 ( 0.0000, 0.0000, 0.0000) 23 O 1.240030 4.658132 21.422956 ( 0.0000, 0.0000, 0.0000) 24 O 5.154430 4.658041 21.422175 ( 0.0000, 0.0000, 0.0000) 25 O -0.006548 3.145554 25.903911 ( 0.0000, 0.0000, 0.0000) 26 O 4.451249 4.652068 24.714011 ( 0.0000, 0.0000, 0.0000) 27 O 1.931921 4.655190 24.704401 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197390 6.225240 20.176762 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003076 6.227846 23.362089 ( 0.0000, 0.0000, 0.0000) 37 O 3.197869 6.240861 22.602098 ( 0.0000, 0.0000, 0.0000) 38 O 1.242617 7.788738 21.423896 ( 0.0000, 0.0000, 0.0000) 39 O 5.151766 7.788986 21.423181 ( 0.0000, 0.0000, 0.0000) 40 O -0.005085 6.154401 25.909584 ( 0.0000, 0.0000, 0.0000) 41 O 4.458369 7.764500 24.805881 ( 0.0000, 0.0000, 0.0000) 42 O 1.931685 7.762225 24.802025 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000562 -0.002685 21.422911 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197123 1.499292 21.476215 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192181 -0.010004 25.000581 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004488 1.602558 24.623206 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000598 3.089391 21.420387 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197277 4.660895 21.428660 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004101 4.654132 24.840776 ( 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 -0.000638 6.229424 21.416779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197192 7.823034 21.475849 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002012 7.698066 24.620586 ( 0.0000, 0.0000, 0.0000) 68 O 3.179504 -0.019887 26.705287 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196058 6.191361 24.565542 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.194260 3.119289 24.566302 ( 0.0000, 0.0000, 1.1000) 71 O 1.930738 1.539084 24.804531 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:08:18 -3.84 +inf -510.841073 3 1 +2.0545 iter: 2 21:09:17 -3.20 -2.55 -511.885999 3 1 +1.4006 iter: 3 21:10:16 -3.41 -2.08 -510.689190 3 1 +2.2004 iter: 4 21:11:14 -4.12 -3.48 -510.689905 2 1 +2.2294 iter: 5 21:12:13 -4.54 -3.72 -510.690653 2 1 +2.2669 iter: 6 21:13:11 -4.99 -4.03 -510.691143 2 1 +2.2816 iter: 7 21:14:10 -5.43 -4.16 -510.691329 2 1 +2.2831 iter: 8 21:15:09 -5.96 -4.21 -510.691186 2 1 +2.2773 iter: 9 21:16:08 -6.32 -4.22 -510.691189 2 1 +2.2670 Converged after 9 iterations. Dipole moment: (-55.435283, -41.020912, -0.151983) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.279471) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003139) 1 O ( 0.000000, 0.000000, 0.031897) 2 O ( 0.000000, 0.000000, -0.014931) 3 O ( 0.000000, 0.000000, -0.014924) 4 O ( 0.000000, 0.000000, -0.029808) 5 O ( 0.000000, 0.000000, 0.001533) 6 O ( 0.000000, 0.000000, 0.000465) 7 O ( 0.000000, 0.000000, 0.000441) 8 O ( 0.000000, 0.000000, -0.008066) 9 O ( 0.000000, 0.000000, -0.012422) 10 O ( 0.000000, 0.000000, 0.000553) 11 O ( 0.000000, 0.000000, 0.000677) 12 O ( 0.000000, 0.000000, -0.001891) 13 O ( 0.000000, 0.000000, -0.005343) 14 O ( 0.000000, 0.000000, 0.029173) 15 O ( 0.000000, 0.000000, -0.018061) 16 O ( 0.000000, 0.000000, -0.018058) 17 O ( 0.000000, 0.000000, -0.009464) 18 O ( 0.000000, 0.000000, 0.002683) 19 O ( 0.000000, 0.000000, -0.001806) 20 O ( 0.000000, 0.000000, -0.001826) 21 O ( 0.000000, 0.000000, -0.008357) 22 O ( 0.000000, 0.000000, 0.072321) 23 O ( 0.000000, 0.000000, 0.003849) 24 O ( 0.000000, 0.000000, 0.003802) 25 O ( 0.000000, 0.000000, -0.159231) 26 O ( 0.000000, 0.000000, 0.063276) 27 O ( 0.000000, 0.000000, 0.060427) 28 O ( 0.000000, 0.000000, -0.005720) 29 O ( 0.000000, 0.000000, 0.029247) 30 O ( 0.000000, 0.000000, -0.015018) 31 O ( 0.000000, 0.000000, -0.015016) 32 O ( 0.000000, 0.000000, -0.009461) 33 O ( 0.000000, 0.000000, 0.002699) 34 O ( 0.000000, 0.000000, 0.000434) 35 O ( 0.000000, 0.000000, 0.000415) 36 O ( 0.000000, 0.000000, -0.010589) 37 O ( 0.000000, 0.000000, 0.072311) 38 O ( 0.000000, 0.000000, 0.000535) 39 O ( 0.000000, 0.000000, 0.000620) 40 O ( 0.000000, 0.000000, -0.158894) 41 O ( 0.000000, 0.000000, -0.001642) 42 O ( 0.000000, 0.000000, -0.001913) 43 O ( 0.000000, 0.000000, 0.162680) 44 O ( 0.000000, 0.000000, 0.159630) 45 O ( 0.000000, 0.000000, 0.159830) 46 Ru ( 0.000000, 0.000000, -0.168536) 47 Ru ( 0.000000, 0.000000, 0.644623) 48 Ru ( 0.000000, 0.000000, -0.087167) 49 Ru ( 0.000000, 0.000000, 0.027645) 50 Ru ( 0.000000, 0.000000, -0.081880) 51 Ru ( 0.000000, 0.000000, -0.085246) 52 Ru ( 0.000000, 0.000000, -0.012613) 53 Ru ( 0.000000, 0.000000, -0.229540) 54 Ru ( 0.000000, 0.000000, -0.243381) 55 Ru ( 0.000000, 0.000000, 0.628304) 56 Ru ( 0.000000, 0.000000, -0.079298) 57 Ru ( 0.000000, 0.000000, -0.036379) 58 Ru ( 0.000000, 0.000000, 0.175860) 59 Ru ( 0.000000, 0.000000, -0.047721) 60 Ru ( 0.000000, 0.000000, -1.081402) 61 Ru ( 0.000000, 0.000000, -0.245382) 62 Ru ( 0.000000, 0.000000, 0.645956) 63 Ru ( 0.000000, 0.000000, -0.079809) 64 Ru ( 0.000000, 0.000000, 0.025570) 65 Ru ( 0.000000, 0.000000, 0.176687) 66 Ru ( 0.000000, 0.000000, -0.084220) 67 Ru ( 0.000000, 0.000000, -0.240832) 68 O ( 0.000000, 0.000000, -0.024971) 69 Ni ( 0.000000, 0.000000, 1.164515) 70 Ni ( 0.000000, 0.000000, 1.171666) 71 O ( 0.000000, 0.000000, -0.001936) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +382.963187 Potential: -536.543787 External: +0.000000 XC: -379.765561 Entropy (-ST): -0.337864 Local: +22.823904 -------------------------- Free energy: -510.860121 Extrapolated: -510.691189 Dipole-layer corrected work functions: 5.628780, 6.089884 eV Spin contamination: 3.861973 electrons Fermi level: -5.85933 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04328 0.32512 -5.84470 0.14245 0 335 -5.94054 0.27846 -5.81207 0.09328 0 336 -5.89721 0.22693 -5.80270 0.08122 0 337 -5.85411 0.15797 -5.73772 0.02692 1 334 -5.98627 0.30894 -5.87346 0.19006 1 335 -5.96275 0.29593 -5.82213 0.10738 1 336 -5.91563 0.25169 -5.77536 0.05239 1 337 -5.83543 0.12756 -5.75791 0.03875 No gap Forces in eV/Ang: 0 O -0.00000 0.00079 -0.33136 1 O 0.00021 0.00089 0.39870 2 O -0.49150 0.00150 -0.68416 3 O 0.49149 0.00142 -0.68417 4 O 0.00104 0.00631 -0.02551 5 O 0.00060 -0.00003 0.32159 6 O 0.02347 0.01991 -0.09468 7 O -0.02352 0.01991 -0.09530 8 O -0.00867 -0.02531 0.03983 9 O 0.00189 -0.01883 0.06817 10 O -0.01781 0.00394 -0.01313 11 O 0.02027 0.00093 -0.01670 12 O -0.01714 0.00936 0.00438 13 O 0.00023 -0.01119 -0.31436 14 O 0.00011 0.03469 0.37132 15 O -0.47567 0.00019 -0.68689 16 O 0.47552 0.00020 -0.68687 17 O -0.00009 -0.02876 0.04016 18 O 0.00059 0.05766 0.32784 19 O -0.05656 -0.00117 -0.04382 20 O 0.05647 -0.00117 -0.04450 21 O -0.00593 0.02865 -0.00087 22 O -0.00182 -0.05119 -0.02495 23 O 0.02626 0.00026 0.01246 24 O -0.02473 -0.00071 0.00735 25 O -0.00707 -0.02308 -0.04671 26 O -0.05203 0.00388 0.02892 27 O 0.04608 0.01897 -0.03819 28 O 0.00013 0.00788 -0.31614 29 O 0.00007 -0.03339 0.36956 30 O -0.49143 -0.00164 -0.68431 31 O 0.49144 -0.00158 -0.68429 32 O -0.00131 0.01088 0.02041 33 O 0.00032 -0.07372 0.31285 34 O 0.02285 -0.02247 -0.09475 35 O -0.02293 -0.02254 -0.09525 36 O -0.00551 -0.05597 -0.02650 37 O -0.00261 0.00297 -0.02456 38 O -0.01173 -0.01341 -0.00225 39 O 0.01415 -0.01017 -0.00296 40 O -0.01213 0.01947 0.09543 41 O 0.00204 0.00160 0.01312 42 O -0.02736 -0.00430 0.00698 43 O 0.00003 0.00029 1.62880 44 O -0.00006 -0.00396 1.64513 45 O -0.00001 0.00517 1.64447 46 Ru 0.00007 -0.00017 1.67530 47 Ru -0.00004 0.00680 -2.53059 48 Ru -0.00060 -0.00304 0.25811 49 Ru -0.00064 -0.00965 -0.33495 50 Ru -0.00156 0.00031 -0.00677 51 Ru 0.00038 0.02687 -0.00002 52 Ru 0.01196 -0.01267 -0.01118 53 Ru 0.00259 0.00766 -0.00817 54 Ru 0.00017 -0.00997 1.66061 55 Ru 0.00010 -0.00004 -2.48430 56 Ru -0.00052 -0.08588 0.43124 57 Ru -0.00081 -0.00351 -0.35173 58 Ru 0.00037 -0.01266 -0.01894 59 Ru -0.00074 0.00020 -0.01372 60 Ru -0.01200 -0.03139 -0.03699 61 Ru 0.00016 0.00995 1.66046 62 Ru -0.00013 -0.00757 -2.53138 63 Ru -0.00051 0.07678 0.43450 64 Ru -0.00043 0.01690 -0.34023 65 Ru 0.00091 0.01262 -0.00322 66 Ru -0.00033 -0.02806 0.00574 67 Ru -0.00632 0.02470 -0.02604 68 O 0.00135 -0.00588 -0.00810 69 Ni -0.01676 -0.02494 -0.00257 70 Ni -0.01153 -0.02742 0.00717 71 O 0.01834 0.01742 0.00067 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197468 -0.000008 20.155033 ( 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 -0.006082 -0.006458 23.419906 ( 0.0000, 0.0000, 0.0000) 9 O 3.197281 -0.008308 22.826695 ( 0.0000, 0.0000, 0.0000) 10 O 1.239688 1.534786 21.422531 ( 0.0000, 0.0000, 0.0000) 11 O 5.154936 1.534067 21.421471 ( 0.0000, 0.0000, 0.0000) 12 O 4.455926 1.535114 24.815171 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197178 3.094519 20.181555 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005217 3.081421 23.363309 ( 0.0000, 0.0000, 0.0000) 22 O 3.197384 3.081100 22.606010 ( 0.0000, 0.0000, 0.0000) 23 O 1.244131 4.658537 21.427838 ( 0.0000, 0.0000, 0.0000) 24 O 5.150091 4.658161 21.426014 ( 0.0000, 0.0000, 0.0000) 25 O -0.009326 3.139606 25.899056 ( 0.0000, 0.0000, 0.0000) 26 O 4.437978 4.649325 24.720786 ( 0.0000, 0.0000, 0.0000) 27 O 1.941029 4.656176 24.694462 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197081 6.226475 20.175549 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004429 6.222589 23.360545 ( 0.0000, 0.0000, 0.0000) 37 O 3.197504 6.236724 22.603317 ( 0.0000, 0.0000, 0.0000) 38 O 1.240407 7.788603 21.423102 ( 0.0000, 0.0000, 0.0000) 39 O 5.153943 7.789586 21.422170 ( 0.0000, 0.0000, 0.0000) 40 O -0.007637 6.151289 25.926745 ( 0.0000, 0.0000, 0.0000) 41 O 4.454303 7.759819 24.808044 ( 0.0000, 0.0000, 0.0000) 42 O 1.928588 7.763435 24.803528 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000924 -0.002565 21.423456 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196853 1.500457 21.476579 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193503 -0.010233 25.004521 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004832 1.606332 24.626987 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000408 3.088408 21.420877 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196627 4.662511 21.425001 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.005220 4.644384 24.837739 ( 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 -0.000222 6.229852 21.415576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196871 7.821068 21.476806 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004773 7.708313 24.621735 ( 0.0000, 0.0000, 0.0000) 68 O 3.180106 -0.019919 26.703045 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.192498 6.186345 24.569059 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.190738 3.109412 24.573374 ( 0.0000, 0.0000, 1.1000) 71 O 1.929203 1.537544 24.805318 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:18:19 -2.28 +inf -511.037841 3 1 +2.0061 iter: 2 21:19:18 -2.65 -2.35 -513.546972 3 1 +3.1226 iter: 3 21:20:17 -2.98 -1.83 -510.697492 3 1 +2.2392 iter: 4 21:21:16 -3.74 -2.92 -510.681231 2 1 +2.2420 iter: 5 21:22:14 -3.88 -3.14 -510.679002 3 1 +2.2383 iter: 6 21:23:13 -4.26 -3.27 -510.679416 2 1 +2.2117 iter: 7 21:24:11 -4.44 -3.26 -510.687125 2 1 +2.2745 iter: 8 21:25:10 -4.83 -3.06 -510.676671 3 1 +2.2267 iter: 9 21:26:08 -5.21 -3.45 -510.676295 2 1 +2.2180 iter: 10 21:27:07 -5.29 -3.47 -510.675736 2 1 +2.1994 iter: 11 21:28:05 -5.23 -3.51 -510.675995 2 1 +2.2236 iter: 12 21:29:03 -5.45 -3.50 -510.675571 2 1 +2.1885 iter: 13 21:30:03 -5.23 -3.53 -510.675121 2 1 +2.2115 iter: 14 21:31:01 -5.13 -3.74 -510.675029 2 1 +2.2101 iter: 15 21:32:00 -5.36 -3.84 -510.675065 2 1 +2.2127 iter: 16 21:32:59 -5.85 -3.86 -510.675624 2 1 +2.1838 iter: 17 21:33:57 -5.91 -3.62 -510.674944 2 1 +2.2049 iter: 18 21:34:56 -6.19 -4.01 -510.674949 2 1 +2.2004 Converged after 18 iterations. Dipole moment: (-54.632081, -40.743257, -0.155081) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.205055) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003378) 1 O ( 0.000000, 0.000000, 0.032047) 2 O ( 0.000000, 0.000000, -0.015312) 3 O ( 0.000000, 0.000000, -0.015308) 4 O ( 0.000000, 0.000000, -0.029766) 5 O ( 0.000000, 0.000000, 0.001510) 6 O ( 0.000000, 0.000000, 0.000486) 7 O ( 0.000000, 0.000000, 0.000450) 8 O ( 0.000000, 0.000000, -0.006625) 9 O ( 0.000000, 0.000000, -0.013140) 10 O ( 0.000000, 0.000000, 0.000538) 11 O ( 0.000000, 0.000000, 0.000705) 12 O ( 0.000000, 0.000000, -0.003559) 13 O ( 0.000000, 0.000000, -0.004749) 14 O ( 0.000000, 0.000000, 0.029285) 15 O ( 0.000000, 0.000000, -0.017970) 16 O ( 0.000000, 0.000000, -0.017966) 17 O ( 0.000000, 0.000000, -0.009129) 18 O ( 0.000000, 0.000000, 0.002505) 19 O ( 0.000000, 0.000000, -0.001857) 20 O ( 0.000000, 0.000000, -0.001888) 21 O ( 0.000000, 0.000000, -0.006870) 22 O ( 0.000000, 0.000000, 0.072572) 23 O ( 0.000000, 0.000000, 0.003473) 24 O ( 0.000000, 0.000000, 0.003505) 25 O ( 0.000000, 0.000000, -0.154289) 26 O ( 0.000000, 0.000000, 0.062941) 27 O ( 0.000000, 0.000000, 0.059640) 28 O ( 0.000000, 0.000000, -0.005363) 29 O ( 0.000000, 0.000000, 0.029534) 30 O ( 0.000000, 0.000000, -0.015265) 31 O ( 0.000000, 0.000000, -0.015264) 32 O ( 0.000000, 0.000000, -0.009248) 33 O ( 0.000000, 0.000000, 0.002656) 34 O ( 0.000000, 0.000000, 0.000427) 35 O ( 0.000000, 0.000000, 0.000385) 36 O ( 0.000000, 0.000000, -0.009605) 37 O ( 0.000000, 0.000000, 0.073287) 38 O ( 0.000000, 0.000000, 0.000588) 39 O ( 0.000000, 0.000000, 0.000730) 40 O ( 0.000000, 0.000000, -0.172210) 41 O ( 0.000000, 0.000000, -0.003927) 42 O ( 0.000000, 0.000000, -0.004818) 43 O ( 0.000000, 0.000000, 0.162521) 44 O ( 0.000000, 0.000000, 0.159714) 45 O ( 0.000000, 0.000000, 0.159818) 46 Ru ( 0.000000, 0.000000, -0.177561) 47 Ru ( 0.000000, 0.000000, 0.644542) 48 Ru ( 0.000000, 0.000000, -0.086258) 49 Ru ( 0.000000, 0.000000, 0.031214) 50 Ru ( 0.000000, 0.000000, -0.077457) 51 Ru ( 0.000000, 0.000000, -0.091646) 52 Ru ( 0.000000, 0.000000, -0.007713) 53 Ru ( 0.000000, 0.000000, -0.215833) 54 Ru ( 0.000000, 0.000000, -0.244196) 55 Ru ( 0.000000, 0.000000, 0.631965) 56 Ru ( 0.000000, 0.000000, -0.081184) 57 Ru ( 0.000000, 0.000000, -0.035268) 58 Ru ( 0.000000, 0.000000, 0.173691) 59 Ru ( 0.000000, 0.000000, -0.036866) 60 Ru ( 0.000000, 0.000000, -1.099587) 61 Ru ( 0.000000, 0.000000, -0.243692) 62 Ru ( 0.000000, 0.000000, 0.646241) 63 Ru ( 0.000000, 0.000000, -0.080202) 64 Ru ( 0.000000, 0.000000, 0.025302) 65 Ru ( 0.000000, 0.000000, 0.176920) 66 Ru ( 0.000000, 0.000000, -0.091502) 67 Ru ( 0.000000, 0.000000, -0.277489) 68 O ( 0.000000, 0.000000, -0.021437) 69 Ni ( 0.000000, 0.000000, 1.162758) 70 Ni ( 0.000000, 0.000000, 1.152066) 71 O ( 0.000000, 0.000000, -0.003529) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +380.846807 Potential: -534.800423 External: +0.000000 XC: -379.380861 Entropy (-ST): -0.338927 Local: +22.828992 -------------------------- Free energy: -510.844412 Extrapolated: -510.674949 Dipole-layer corrected work functions: 5.626058, 6.096561 eV Spin contamination: 3.913034 electrons Fermi level: -5.86131 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03990 0.32422 -5.84729 0.14346 0 335 -5.94297 0.27887 -5.81545 0.09518 0 336 -5.89394 0.21921 -5.80245 0.07851 0 337 -5.85234 0.15175 -5.74391 0.02907 1 334 -5.98842 0.30901 -5.87764 0.19364 1 335 -5.96258 0.29448 -5.82560 0.10956 1 336 -5.91478 0.24817 -5.78415 0.05869 1 337 -5.83848 0.12927 -5.76086 0.03942 No gap Forces in eV/Ang: 0 O 0.00006 0.00283 -0.32522 1 O 0.00011 0.00091 0.39523 2 O -0.48851 0.00138 -0.67923 3 O 0.48831 0.00131 -0.67922 4 O -0.00469 -0.02248 -0.09525 5 O 0.00331 -0.00557 0.31570 6 O 0.02227 0.01920 -0.08788 7 O -0.02265 0.01896 -0.08750 8 O 0.00184 0.04238 0.08109 9 O -0.00027 0.06744 -0.13325 10 O 0.07807 -0.04187 0.05676 11 O -0.08944 -0.02290 0.05595 12 O -0.04296 0.00462 0.00804 13 O 0.00024 -0.01387 -0.30689 14 O 0.00009 0.03525 0.36979 15 O -0.47504 -0.00009 -0.68287 16 O 0.47476 -0.00005 -0.68289 17 O 0.00013 0.02278 -0.08908 18 O 0.00401 0.08432 0.34266 19 O -0.05960 -0.00649 -0.02509 20 O 0.05945 -0.00677 -0.02516 21 O 0.01136 -0.06828 0.08824 22 O 0.00756 -0.05091 -0.05533 23 O -0.10593 -0.01935 -0.08946 24 O 0.09954 -0.01274 -0.07904 25 O 0.04133 0.02161 0.11724 26 O 0.23571 -0.06806 0.02148 27 O -0.29362 -0.13569 0.10012 28 O 0.00023 0.00853 -0.31062 29 O 0.00014 -0.03283 0.37019 30 O -0.48866 -0.00138 -0.68019 31 O 0.48867 -0.00129 -0.68019 32 O 0.00007 0.00780 0.01701 33 O 0.00279 -0.09116 0.31995 34 O 0.02115 -0.01644 -0.08542 35 O -0.02151 -0.01603 -0.08537 36 O -0.01313 0.12182 0.19172 37 O 0.01166 0.09173 -0.05866 38 O 0.05879 -0.00616 0.01694 39 O -0.06377 -0.03266 0.01612 40 O 0.01609 -0.13013 -0.38988 41 O 0.04216 0.02929 0.02564 42 O -0.01332 -0.02333 0.00455 43 O 0.00009 0.00173 1.63323 44 O -0.00017 -0.00510 1.64799 45 O -0.00013 0.00525 1.64798 46 Ru 0.00025 -0.00100 1.67381 47 Ru 0.00009 0.00922 -2.52082 48 Ru -0.00083 -0.00888 0.30410 49 Ru -0.00061 -0.00992 -0.33414 50 Ru 0.01235 -0.00580 -0.02999 51 Ru 0.00912 -0.08283 0.15782 52 Ru -0.03201 -0.09751 -0.28521 53 Ru -0.00285 -0.15318 -0.13160 54 Ru 0.00035 -0.00840 1.66203 55 Ru 0.00026 0.00131 -2.47735 56 Ru -0.00089 -0.09066 0.47087 57 Ru -0.00231 -0.00513 -0.33554 58 Ru -0.01478 0.12709 -0.06722 59 Ru 0.01936 -0.08670 0.11452 60 Ru -0.02948 0.63490 0.14663 61 Ru 0.00029 0.00954 1.66441 62 Ru -0.00020 -0.01133 -2.52271 63 Ru -0.00086 0.07864 0.42048 64 Ru -0.00073 0.01919 -0.33616 65 Ru -0.02573 -0.07644 0.05710 66 Ru 0.00778 0.04913 0.10169 67 Ru -0.02244 -0.44729 0.00622 68 O -0.00188 -0.00313 0.26920 69 Ni 0.00593 0.07500 -0.02850 70 Ni 0.02302 0.10466 -0.07557 71 O 0.03160 0.01373 0.01063 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197366 -0.001098 20.151341 ( 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 -0.004023 -0.007045 23.421254 ( 0.0000, 0.0000, 0.0000) 9 O 3.197105 -0.004223 22.817673 ( 0.0000, 0.0000, 0.0000) 10 O 1.242307 1.533818 21.424800 ( 0.0000, 0.0000, 0.0000) 11 O 5.152168 1.533569 21.424252 ( 0.0000, 0.0000, 0.0000) 12 O 4.455127 1.535922 24.813916 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.197284 3.096609 20.177818 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003641 3.079821 23.366713 ( 0.0000, 0.0000, 0.0000) 22 O 3.197569 3.080897 22.603682 ( 0.0000, 0.0000, 0.0000) 23 O 1.240839 4.658169 21.423765 ( 0.0000, 0.0000, 0.0000) 24 O 5.153579 4.658035 21.422803 ( 0.0000, 0.0000, 0.0000) 25 O -0.007003 3.144524 25.903215 ( 0.0000, 0.0000, 0.0000) 26 O 4.449020 4.651399 24.715507 ( 0.0000, 0.0000, 0.0000) 27 O 1.932998 4.655110 24.702537 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197325 6.225542 20.176618 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003417 6.226801 23.362154 ( 0.0000, 0.0000, 0.0000) 37 O 3.197821 6.240303 22.602213 ( 0.0000, 0.0000, 0.0000) 38 O 1.242161 7.788601 21.423826 ( 0.0000, 0.0000, 0.0000) 39 O 5.152204 7.788940 21.423055 ( 0.0000, 0.0000, 0.0000) 40 O -0.005644 6.153828 25.912838 ( 0.0000, 0.0000, 0.0000) 41 O 4.457736 7.763459 24.806377 ( 0.0000, 0.0000, 0.0000) 42 O 1.930873 7.762297 24.802318 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000613 -0.002608 21.423069 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197096 1.499569 21.476613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192406 -0.010299 25.000978 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004521 1.603316 24.623415 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000593 3.089148 21.420348 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197204 4.661114 21.427925 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004572 4.652894 24.840777 ( 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 -0.000618 6.229554 21.416583 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197145 7.822466 21.476227 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002621 7.699040 24.620448 ( 0.0000, 0.0000, 0.0000) 68 O 3.179594 -0.019992 26.705197 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.195285 6.190266 24.566049 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.193555 3.117584 24.567465 ( 0.0000, 0.0000, 1.1000) 71 O 1.930545 1.538768 24.804684 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:37:07 -2.43 +inf -510.778931 3 1 +2.2139 iter: 2 21:38:07 -3.21 -2.71 -510.917024 3 1 +2.2548 iter: 3 21:39:05 -3.67 -2.47 -510.718703 3 1 +2.2527 iter: 4 21:40:03 -3.82 -3.01 -510.694636 2 1 +2.2457 iter: 5 21:41:02 -4.38 -3.33 -510.693585 2 1 +2.2279 iter: 6 21:42:01 -4.72 -3.41 -510.695084 2 1 +2.2472 iter: 7 21:43:00 -4.89 -3.29 -510.692485 2 1 +2.2213 iter: 8 21:43:58 -5.37 -3.46 -510.692037 2 1 +2.2230 iter: 9 21:44:57 -5.46 -3.55 -510.691985 2 1 +2.2226 iter: 10 21:45:56 -5.51 -3.60 -510.692641 2 1 +2.2419 iter: 11 21:46:54 -6.04 -3.52 -510.692069 2 1 +2.2216 iter: 12 21:47:53 -5.63 -3.61 -510.692186 2 1 +2.2365 iter: 13 21:48:52 -5.23 -3.68 -510.691963 2 1 +2.2352 iter: 14 21:49:50 -5.13 -3.80 -510.691661 2 1 +2.2362 iter: 15 21:50:49 -5.49 -3.90 -510.691967 2 1 +2.2072 iter: 16 21:51:48 -5.81 -3.62 -510.691359 2 1 +2.2293 iter: 17 21:52:47 -6.51 -4.08 -510.691281 2 1 +2.2265 Converged after 17 iterations. Dipole moment: (-55.255758, -40.951495, -0.154094) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.230185) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003944) 1 O ( 0.000000, 0.000000, 0.031796) 2 O ( 0.000000, 0.000000, -0.016124) 3 O ( 0.000000, 0.000000, -0.016118) 4 O ( 0.000000, 0.000000, -0.029935) 5 O ( 0.000000, 0.000000, 0.001905) 6 O ( 0.000000, 0.000000, 0.000411) 7 O ( 0.000000, 0.000000, 0.000385) 8 O ( 0.000000, 0.000000, -0.007897) 9 O ( 0.000000, 0.000000, -0.012473) 10 O ( 0.000000, 0.000000, 0.000508) 11 O ( 0.000000, 0.000000, 0.000638) 12 O ( 0.000000, 0.000000, -0.002039) 13 O ( 0.000000, 0.000000, -0.005754) 14 O ( 0.000000, 0.000000, 0.029178) 15 O ( 0.000000, 0.000000, -0.018968) 16 O ( 0.000000, 0.000000, -0.018965) 17 O ( 0.000000, 0.000000, -0.009427) 18 O ( 0.000000, 0.000000, 0.002962) 19 O ( 0.000000, 0.000000, -0.001885) 20 O ( 0.000000, 0.000000, -0.001907) 21 O ( 0.000000, 0.000000, -0.008044) 22 O ( 0.000000, 0.000000, 0.072351) 23 O ( 0.000000, 0.000000, 0.003764) 24 O ( 0.000000, 0.000000, 0.003733) 25 O ( 0.000000, 0.000000, -0.158864) 26 O ( 0.000000, 0.000000, 0.064425) 27 O ( 0.000000, 0.000000, 0.061594) 28 O ( 0.000000, 0.000000, -0.006168) 29 O ( 0.000000, 0.000000, 0.029288) 30 O ( 0.000000, 0.000000, -0.016196) 31 O ( 0.000000, 0.000000, -0.016195) 32 O ( 0.000000, 0.000000, -0.009473) 33 O ( 0.000000, 0.000000, 0.003080) 34 O ( 0.000000, 0.000000, 0.000374) 35 O ( 0.000000, 0.000000, 0.000351) 36 O ( 0.000000, 0.000000, -0.010852) 37 O ( 0.000000, 0.000000, 0.072560) 38 O ( 0.000000, 0.000000, 0.000545) 39 O ( 0.000000, 0.000000, 0.000638) 40 O ( 0.000000, 0.000000, -0.160999) 41 O ( 0.000000, 0.000000, -0.002201) 42 O ( 0.000000, 0.000000, -0.002609) 43 O ( 0.000000, 0.000000, 0.162887) 44 O ( 0.000000, 0.000000, 0.160176) 45 O ( 0.000000, 0.000000, 0.160395) 46 Ru ( 0.000000, 0.000000, -0.187477) 47 Ru ( 0.000000, 0.000000, 0.647231) 48 Ru ( 0.000000, 0.000000, -0.088724) 49 Ru ( 0.000000, 0.000000, 0.031611) 50 Ru ( 0.000000, 0.000000, -0.082288) 51 Ru ( 0.000000, 0.000000, -0.086096) 52 Ru ( 0.000000, 0.000000, -0.011518) 53 Ru ( 0.000000, 0.000000, -0.224652) 54 Ru ( 0.000000, 0.000000, -0.256529) 55 Ru ( 0.000000, 0.000000, 0.635203) 56 Ru ( 0.000000, 0.000000, -0.082541) 57 Ru ( 0.000000, 0.000000, -0.034364) 58 Ru ( 0.000000, 0.000000, 0.173673) 59 Ru ( 0.000000, 0.000000, -0.044635) 60 Ru ( 0.000000, 0.000000, -1.081807) 61 Ru ( 0.000000, 0.000000, -0.257599) 62 Ru ( 0.000000, 0.000000, 0.648398) 63 Ru ( 0.000000, 0.000000, -0.082270) 64 Ru ( 0.000000, 0.000000, 0.027596) 65 Ru ( 0.000000, 0.000000, 0.177893) 66 Ru ( 0.000000, 0.000000, -0.085493) 67 Ru ( 0.000000, 0.000000, -0.252380) 68 O ( 0.000000, 0.000000, -0.024125) 69 Ni ( 0.000000, 0.000000, 1.165221) 70 Ni ( 0.000000, 0.000000, 1.169773) 71 O ( 0.000000, 0.000000, -0.002066) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +382.685890 Potential: -536.313218 External: +0.000000 XC: -379.714586 Entropy (-ST): -0.337595 Local: +22.819430 -------------------------- Free energy: -510.860079 Extrapolated: -510.691281 Dipole-layer corrected work functions: 5.627187, 6.094694 eV Spin contamination: 3.932095 electrons Fermi level: -5.86094 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04375 0.32494 -5.84669 0.14307 0 335 -5.94090 0.27730 -5.81729 0.09822 0 336 -5.89781 0.22548 -5.80323 0.07990 0 337 -5.85514 0.15702 -5.73958 0.02704 1 334 -5.98732 0.30869 -5.87773 0.19439 1 335 -5.96286 0.29492 -5.82439 0.10832 1 336 -5.91580 0.24991 -5.77611 0.05163 1 337 -5.83587 0.12573 -5.76045 0.03939 No gap Forces in eV/Ang: 0 O 0.00000 0.00112 -0.32555 1 O 0.00022 0.00064 0.39934 2 O -0.48729 0.00153 -0.67867 3 O 0.48723 0.00143 -0.67868 4 O 0.00128 0.00057 -0.04571 5 O 0.00025 0.00150 0.32581 6 O 0.02322 0.02010 -0.09276 7 O -0.02323 0.02007 -0.09366 8 O 0.00139 -0.01731 0.03977 9 O 0.00178 0.00793 -0.01046 10 O 0.00603 -0.00197 -0.00181 11 O -0.00784 -0.00043 -0.00226 12 O -0.02184 0.01556 0.01347 13 O 0.00025 -0.01119 -0.30909 14 O 0.00015 0.03523 0.37551 15 O -0.47380 0.00004 -0.68186 16 O 0.47363 0.00005 -0.68182 17 O 0.00067 -0.01562 0.00529 18 O 0.00060 0.05055 0.33110 19 O -0.05610 -0.00054 -0.04265 20 O 0.05620 -0.00055 -0.04350 21 O 0.00372 0.00416 0.02021 22 O -0.00409 -0.02766 -0.04120 23 O -0.00358 -0.00403 0.00964 24 O 0.00572 -0.00383 0.00469 25 O -0.00214 0.00309 -0.00507 26 O 0.00289 -0.00753 0.01528 27 O -0.01261 -0.00824 0.00223 28 O 0.00013 0.00780 -0.31169 29 O 0.00017 -0.03337 0.37314 30 O -0.48743 -0.00151 -0.67909 31 O 0.48743 -0.00142 -0.67907 32 O -0.00053 0.00950 0.01985 33 O 0.00073 -0.06751 0.31559 34 O 0.02338 -0.02322 -0.09323 35 O -0.02341 -0.02323 -0.09389 36 O 0.00124 -0.01897 -0.02677 37 O -0.00550 0.01460 -0.01189 38 O 0.00117 -0.01290 0.00682 39 O -0.00102 -0.01491 0.00710 40 O -0.01175 0.02564 -0.01025 41 O 0.00840 0.01771 0.00931 42 O -0.00211 -0.00642 -0.00091 43 O 0.00005 0.00046 1.63256 44 O -0.00004 -0.00365 1.64640 45 O 0.00002 0.00481 1.64600 46 Ru 0.00011 -0.00029 1.67047 47 Ru -0.00004 0.00808 -2.52332 48 Ru -0.00025 -0.00064 0.25514 49 Ru -0.00093 -0.00914 -0.32644 50 Ru -0.00694 -0.00705 -0.01237 51 Ru -0.00032 0.03502 -0.01811 52 Ru 0.01140 -0.02643 -0.01038 53 Ru -0.00492 0.02516 0.02942 54 Ru 0.00019 -0.00882 1.65783 55 Ru 0.00012 -0.00002 -2.47846 56 Ru -0.00043 -0.09185 0.42629 57 Ru -0.00108 -0.00318 -0.35525 58 Ru 0.00113 -0.02166 -0.00426 59 Ru -0.00636 -0.00164 0.02222 60 Ru -0.01539 -0.01536 -0.03911 61 Ru 0.00017 0.00888 1.65770 62 Ru -0.00016 -0.00906 -2.52415 63 Ru -0.00065 0.07913 0.43407 64 Ru -0.00065 0.01608 -0.33274 65 Ru 0.00523 0.01235 0.01854 66 Ru -0.00165 -0.01752 0.00668 67 Ru -0.00878 0.04621 -0.01140 68 O -0.00059 -0.00535 0.01276 69 Ni -0.01258 -0.02526 -0.00540 70 Ni -0.00378 0.00333 0.00565 71 O 0.02585 0.01496 0.01010 Writing to Ni-BD245-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 13.871 13.870 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 651.903 651.903 1.1% | Hamiltonian: 28.078 0.021 0.0% | Atomic: 0.024 0.023 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.029 0.029 0.0% | Communicate: 12.913 12.913 0.0% | Hartree integrate/restrict: 0.331 0.331 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 7.475 2.607 0.0% | Communicate bwd 0: 0.973 0.973 0.0% | Communicate bwd 1: 1.113 1.113 0.0% | Communicate fwd 0: 0.759 0.759 0.0% | Communicate fwd 1: 1.132 1.132 0.0% | fft: 0.413 0.413 0.0% | fft2: 0.479 0.479 0.0% | XC 3D grid: 7.256 7.256 0.0% | vbar: 0.029 0.029 0.0% | LCAO initialization: 11.092 1.038 0.0% | LCAO eigensolver: 2.704 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.667 1.667 0.0% | Orbital Layouts: 1.023 1.023 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.009 0.009 0.0% | LCAO to grid: 6.098 6.098 0.0% | Set positions (LCAO WFS): 1.253 0.900 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: 0.127 0.127 0.0% | mktci: 0.220 0.220 0.0% | Redistribute: 0.067 0.067 0.0% | SCF-cycle: 55763.637 72.364 0.1% | Davidson: 54714.179 10163.507 17.3% |------| Apply hamiltonian: 1357.820 1357.820 2.3% || Subspace diag: 7744.908 0.701 0.0% | calc_h_matrix: 3193.330 2062.327 3.5% || Apply hamiltonian: 1131.003 1131.003 1.9% || diagonalize: 471.073 471.073 0.8% | rotate_psi: 4079.804 4079.804 7.0% |--| calc. matrices: 22019.057 15020.398 25.6% |---------| Apply hamiltonian: 6998.659 6998.659 11.9% |----| diagonalize: 5259.081 5259.081 9.0% |---| rotate_psi: 8169.806 8169.806 13.9% |-----| Density: 125.616 0.035 0.0% | Atomic density matrices: 17.298 17.298 0.0% | Mix: 8.319 8.319 0.0% | Multipole moments: 1.018 1.018 0.0% | Pseudo density: 98.947 98.917 0.2% | Symmetrize density: 0.029 0.029 0.0% | Hamiltonian: 590.416 0.427 0.0% | Atomic: 0.528 0.520 0.0% | XC Correction: 0.008 0.008 0.0% | Calculate atomic Hamiltonians: 0.610 0.610 0.0% | Communicate: 273.548 273.548 0.5% | Hartree integrate/restrict: 6.863 6.863 0.0% | Poisson: 154.464 55.538 0.1% | Communicate bwd 0: 20.839 20.839 0.0% | Communicate bwd 1: 22.459 22.459 0.0% | Communicate fwd 0: 16.145 16.145 0.0% | Communicate fwd 1: 21.162 21.162 0.0% | fft: 8.510 8.510 0.0% | fft2: 9.811 9.811 0.0% | XC 3D grid: 153.432 153.432 0.3% | vbar: 0.545 0.545 0.0% | Orthonormalize: 261.062 0.064 0.0% | calc_s_matrix: 45.514 45.514 0.1% | inverse-cholesky: 120.298 120.298 0.2% | projections: 0.008 0.008 0.0% | rotate_psi_s: 95.178 95.178 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 2158.892 2158.892 3.7% || ------------------------------------------------------------------- Total: 58627.541 100.0% Memory usage: 467.10 MiB Date: Thu Oct 27 21:53:03 2022