___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Thu Oct 6 09:47:29 2022 Arch: x86_64 Pid: 161548 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: 40 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: -2894420.389061 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: 107.82 MiB Calculator: 433.40 MiB Density: 13.25 MiB Arrays: 4.20 MiB Localized functions: 7.88 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 416.51 MiB Arrays psit_nG: 290.39 MiB Eigensolver: 124.01 MiB Projections: 1.01 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 506 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196980 -0.015939 20.167864 ( 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 -0.001828 0.019914 23.335828 ( 0.0000, 0.0000, 0.0000) 9 O 3.197792 -0.021814 22.769149 ( 0.0000, 0.0000, 0.0000) 10 O 1.261039 1.520526 21.384100 ( 0.0000, 0.0000, 0.0000) 11 O 5.132531 1.519959 21.382545 ( 0.0000, 0.0000, 0.0000) 12 O 0.002713 0.085413 25.709486 ( 0.0000, 0.0000, 0.0000) 13 O 4.408612 1.609624 24.681017 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197016 3.096784 20.179197 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005913 2.967773 23.265323 ( 0.0000, 0.0000, 0.0000) 23 O 3.198290 3.105456 22.717640 ( 0.0000, 0.0000, 0.0000) 24 O 1.238882 4.646448 21.424043 ( 0.0000, 0.0000, 0.0000) 25 O 5.154101 4.646603 21.422348 ( 0.0000, 0.0000, 0.0000) 26 O -0.001863 3.124669 25.826367 ( 0.0000, 0.0000, 0.0000) 27 O 4.438882 4.688555 24.738253 ( 0.0000, 0.0000, 0.0000) 28 O 1.950281 4.688781 24.730977 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196503 6.213445 20.177953 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004331 6.250766 23.455331 ( 0.0000, 0.0000, 0.0000) 38 O 3.197760 6.206854 22.574302 ( 0.0000, 0.0000, 0.0000) 39 O 1.231226 7.752475 21.429625 ( 0.0000, 0.0000, 0.0000) 40 O 5.161838 7.752797 21.427761 ( 0.0000, 0.0000, 0.0000) 41 O 4.438721 7.775156 24.772154 ( 0.0000, 0.0000, 0.0000) 42 O 1.954203 7.770589 24.765491 ( 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 -0.001105 -0.026358 21.391421 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196746 1.537783 21.484426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196030 -0.001474 24.943848 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001899 1.672806 24.664187 ( 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 -0.001092 3.081334 21.398436 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196789 4.625593 21.451966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194350 3.205582 24.996533 ( 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 -0.001445 6.190470 21.457896 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196346 7.798055 21.463169 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000905 7.859092 24.617486 ( 0.0000, 0.0000, 0.0000) 68 O 3.189149 3.067721 26.670606 ( 0.0000, 0.0000, 0.0000) 69 O 3.180576 0.093652 26.635230 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196215 6.215815 24.515673 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002881 4.647672 24.606158 ( 0.0000, 0.0000, 1.1000) 72 O 1.983729 1.615688 24.671846 ( 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 09:48:50 +0.74 +inf -645.620266 3 1 +0.1478 iter: 2 09:49:51 -0.29 -1.01 -636.548479 4 1 +0.0842 iter: 3 09:50:52 -0.62 -1.01 -663.548885 4 1 +0.0486 iter: 4 09:51:53 -0.67 -0.99 -604.509733 36 1 +0.1276 iter: 5 09:52:55 -0.48 -1.10 -663.827083 38 1 +0.0062 iter: 6 09:53:56 -1.04 -1.03 -561.950185 37 1 +0.0237 iter: 7 09:54:57 -1.14 -1.18 -543.874089 37 1 +0.0154 iter: 8 09:55:58 -1.53 -1.25 -534.321286 4 1 +0.0157 iter: 9 09:57:00 -1.16 -1.31 -532.068405 34 1 +0.0165 iter: 10 09:58:00 -1.45 -1.37 -529.847463 3 1 +0.0151 iter: 11 09:59:02 -1.55 -1.34 -519.132125 4 1 +0.0078 iter: 12 10:00:03 -1.94 -1.50 -519.812934 4 1 +0.0066 iter: 13 10:01:05 -2.97 -1.49 -518.503774 3 1 +0.0051 iter: 14 10:02:06 -2.88 -1.51 -517.967365 4 1 +0.0106 iter: 15 10:03:07 -2.60 -1.54 -517.451933 4 1 +0.0045 iter: 16 10:04:08 -2.06 -1.57 -516.520202 4 1 +0.0117 iter: 17 10:05:09 -2.06 -1.66 -516.622553 4 1 +0.0067 iter: 18 10:06:10 -2.40 -1.70 -516.810840 3 1 +0.0134 iter: 19 10:07:11 -2.82 -1.72 -516.530967 3 1 +0.0139 iter: 20 10:08:13 -2.67 -1.77 -516.928641 4 1 +0.0199 iter: 21 10:09:14 -2.50 -1.85 -516.973278 4 1 +0.0216 iter: 22 10:10:15 -2.69 -1.98 -517.358769 4 1 +0.0268 iter: 23 10:11:16 -2.79 -1.99 -517.466974 4 1 +0.0265 iter: 24 10:12:17 -3.01 -2.05 -517.149723 3 1 +0.0470 iter: 25 10:13:18 -2.92 -2.13 -517.210245 3 1 +0.0418 iter: 26 10:14:19 -2.81 -2.10 -517.000014 3 1 +0.0665 iter: 27 10:15:20 -3.17 -2.12 -516.957949 3 1 +0.0591 iter: 28 10:16:22 -3.20 -2.14 -516.902067 3 1 +0.0659 iter: 29 10:17:23 -3.15 -2.10 -516.790071 3 1 +0.0841 iter: 30 10:18:24 -3.15 -2.14 -516.768866 4 1 +0.0413 iter: 31 10:19:26 -3.10 -2.14 -516.619915 3 1 +0.0023 iter: 32 10:20:27 -3.77 -2.23 -516.598901 3 1 +0.0083 iter: 33 10:21:28 -3.64 -2.23 -516.562817 3 1 +0.0108 iter: 34 10:22:29 -3.27 -2.28 -516.502302 3 1 +0.0158 iter: 35 10:23:31 -3.26 -2.36 -516.536575 3 1 +0.0041 iter: 36 10:24:32 -3.56 -2.38 -516.492241 3 1 -0.0005 iter: 37 10:25:33 -3.73 -2.42 -516.481218 3 1 +0.0026 iter: 38 10:26:34 -3.56 -2.50 -516.495319 3 1 -0.0073 iter: 39 10:27:35 -3.53 -2.54 -516.543280 3 1 -0.0051 iter: 40 10:28:36 -4.07 -2.51 -516.520419 2 1 -0.0102 iter: 41 10:29:38 -4.11 -2.55 -516.538808 3 1 -0.0048 iter: 42 10:30:39 -3.94 -2.56 -516.545774 2 1 -0.0020 iter: 43 10:31:40 -4.07 -2.57 -516.557958 2 1 -0.0133 iter: 44 10:32:41 -4.28 -2.57 -516.558686 2 1 -0.0131 iter: 45 10:33:42 -4.29 -2.56 -516.539942 2 1 -0.0231 iter: 46 10:34:43 -4.23 -2.62 -516.531844 2 1 -0.0253 iter: 47 10:35:43 -4.03 -2.63 -516.521673 3 1 -0.0347 iter: 48 10:36:45 -4.26 -2.65 -516.506031 2 1 -0.0464 iter: 49 10:37:46 -4.28 -2.69 -516.500324 3 1 -0.0404 iter: 50 10:38:47 -4.11 -2.70 -516.480828 3 1 -0.0754 iter: 51 10:39:48 -4.02 -2.76 -516.475242 3 1 -0.0285 iter: 52 10:40:49 -4.37 -2.77 -516.470499 3 1 -0.0695 iter: 53 10:41:51 -4.42 -2.79 -516.463342 2 1 +0.0198 iter: 54 10:42:52 -4.38 -2.81 -516.459112 3 1 +0.0289 iter: 55 10:43:53 -4.43 -2.83 -516.458120 2 1 -0.0042 iter: 56 10:44:54 -4.60 -2.84 -516.454109 3 1 -0.0049 iter: 57 10:45:56 -4.81 -2.85 -516.454167 2 1 -0.0010 iter: 58 10:46:57 -4.76 -2.86 -516.452600 3 1 +0.0057 iter: 59 10:47:58 -4.69 -2.88 -516.453225 3 1 -0.0131 iter: 60 10:48:59 -4.93 -2.89 -516.452932 3 1 -0.0223 iter: 61 10:50:00 -5.07 -2.88 -516.453212 2 1 +0.0080 iter: 62 10:51:01 -4.98 -2.91 -516.452522 2 1 +0.0034 iter: 63 10:52:02 -4.89 -2.93 -516.453166 2 1 +0.0300 iter: 64 10:53:04 -4.93 -2.95 -516.452987 2 1 +0.0321 iter: 65 10:54:05 -5.19 -2.93 -516.452565 3 1 +0.0453 iter: 66 10:55:06 -5.10 -2.97 -516.451636 3 1 +0.0714 iter: 67 10:56:07 -4.89 -2.99 -516.451040 3 1 +0.0214 iter: 68 10:57:08 -4.97 -3.01 -516.450429 2 1 +0.0283 iter: 69 10:58:08 -5.27 -2.99 -516.450562 3 1 +0.0141 iter: 70 10:59:09 -5.20 -3.04 -516.449014 3 1 +0.0234 iter: 71 11:00:10 -4.99 -3.05 -516.448423 3 1 +0.0074 iter: 72 11:01:11 -5.10 -3.08 -516.447642 2 1 +0.0090 iter: 73 11:02:12 -5.45 -3.06 -516.448040 2 1 +0.0106 iter: 74 11:03:14 -5.41 -3.11 -516.446781 2 1 +0.0171 iter: 75 11:04:14 -5.19 -3.12 -516.446495 2 1 +0.0063 iter: 76 11:05:15 -5.28 -3.15 -516.445965 2 1 +0.0144 iter: 77 11:06:16 -5.59 -3.14 -516.446816 2 1 -0.0024 iter: 78 11:07:18 -5.58 -3.18 -516.445923 2 1 -0.0051 iter: 79 11:08:19 -5.35 -3.21 -516.446038 2 1 +0.0001 iter: 80 11:09:20 -5.40 -3.23 -516.445620 2 1 -0.0049 iter: 81 11:10:21 -5.69 -3.23 -516.446672 2 1 +0.0058 iter: 82 11:11:22 -5.67 -3.25 -516.446044 2 1 -0.0016 iter: 83 11:12:23 -5.42 -3.28 -516.446387 2 1 +0.0150 iter: 84 11:13:24 -5.46 -3.30 -516.446123 2 1 -0.0013 iter: 85 11:14:25 -5.64 -3.31 -516.447322 2 1 +0.0215 iter: 86 11:15:26 -5.77 -3.33 -516.446713 2 1 -0.0090 iter: 87 11:16:28 -5.51 -3.35 -516.447169 2 1 +0.0133 iter: 88 11:17:28 -5.54 -3.37 -516.446731 2 1 -0.0333 iter: 89 11:18:25 -5.80 -3.37 -516.447628 2 1 -0.0242 iter: 90 11:19:23 -5.91 -3.38 -516.446996 2 1 -0.0631 iter: 91 11:20:21 -5.72 -3.39 -516.447131 2 1 -0.0679 iter: 92 11:21:18 -5.75 -3.40 -516.447017 2 1 -0.0946 iter: 93 11:22:16 -5.98 -3.41 -516.447623 2 1 -0.1159 iter: 94 11:23:14 -5.93 -3.40 -516.447739 2 1 -0.1453 iter: 95 11:24:12 -5.86 -3.43 -516.447255 2 1 -0.1758 iter: 96 11:25:09 -5.69 -3.44 -516.448948 2 1 -0.2417 iter: 97 11:26:07 -5.67 -3.46 -516.447368 2 1 -0.2316 iter: 98 11:27:05 -5.67 -3.46 -516.450322 2 1 -0.3694 iter: 99 11:28:03 -5.29 -3.49 -516.446639 2 1 -0.1934 iter: 100 11:29:00 -5.50 -3.51 -516.447904 2 1 -0.3830 iter: 101 11:29:58 -5.18 -3.53 -516.450188 2 1 -0.0585 iter: 102 11:30:56 -5.60 -3.52 -516.448526 2 1 -0.2755 iter: 103 11:31:54 -4.95 -3.57 -516.460970 2 1 +0.1957 iter: 104 11:32:52 -5.31 -3.56 -516.461598 2 1 -0.0320 iter: 105 11:33:49 -4.71 -3.56 -516.481205 2 1 +0.5387 iter: 106 11:34:47 -4.82 -3.50 -516.497646 2 1 +0.5069 iter: 107 11:35:45 -5.23 -3.46 -516.492884 2 1 +0.7337 iter: 108 11:36:43 -4.84 -3.48 -516.518042 2 1 +0.7720 iter: 109 11:37:41 -5.02 -3.40 -516.524420 2 1 +0.8939 iter: 110 11:38:39 -4.90 -3.39 -516.537600 2 1 +0.8246 iter: 111 11:39:37 -4.75 -3.34 -516.552484 2 1 +0.9578 iter: 112 11:40:35 -4.76 -3.33 -516.530343 2 1 +0.6587 iter: 113 11:41:33 -4.74 -3.39 -516.552363 3 1 +0.7579 iter: 114 11:42:31 -4.26 -3.24 -516.509648 2 1 +0.5031 iter: 115 11:43:29 -4.79 -3.34 -516.530638 2 1 +0.5265 iter: 116 11:44:27 -4.05 -3.36 -516.473891 2 1 +0.4728 iter: 117 11:45:25 -4.34 -3.51 -516.467171 2 1 +0.5091 iter: 118 11:46:23 -4.79 -3.47 -516.488815 2 1 +0.5349 iter: 119 11:47:21 -4.88 -3.46 -516.476205 2 1 +0.5772 iter: 120 11:48:18 -4.73 -3.45 -516.496897 2 1 +0.6200 iter: 121 11:49:16 -4.34 -3.50 -516.464855 2 1 +0.6182 iter: 122 11:50:14 -4.32 -3.63 -516.500586 2 1 +0.7048 iter: 123 11:51:12 -4.55 -3.56 -516.477966 2 1 +0.7295 iter: 124 11:52:10 -4.11 -3.62 -516.523991 2 1 +0.7649 iter: 125 11:53:08 -4.79 -3.50 -516.526480 2 1 +0.8590 iter: 126 11:54:05 -4.36 -3.34 -516.537137 2 1 +0.6163 iter: 127 11:55:03 -4.52 -3.45 -516.551968 2 1 +0.6795 iter: 128 11:56:01 -4.50 -3.34 -516.570468 2 1 +0.6706 iter: 129 11:56:59 -3.91 -3.12 -516.596777 2 1 +0.6549 iter: 130 11:57:57 -4.18 -3.22 -516.600715 3 1 +0.6758 iter: 131 11:58:55 -4.03 -3.08 -516.633555 3 1 +0.6627 iter: 132 11:59:53 -4.30 -2.85 -516.607737 3 1 +0.6596 iter: 133 12:00:51 -4.37 -2.97 -516.606463 3 1 +0.5689 iter: 134 12:01:49 -4.14 -3.21 -516.616199 3 1 +0.4805 iter: 135 12:02:47 -4.03 -3.01 -516.630019 3 1 +0.3127 iter: 136 12:03:45 -4.29 -3.05 -516.636792 3 1 +0.4090 iter: 137 12:04:43 -3.97 -2.96 -516.686221 3 1 +0.1717 iter: 138 12:05:41 -4.16 -2.84 -516.641908 3 1 +0.3199 iter: 139 12:06:39 -4.17 -3.04 -516.639310 3 1 +0.3414 iter: 140 12:07:37 -4.10 -3.10 -516.654645 3 1 +0.3943 iter: 141 12:08:35 -4.26 -3.00 -516.633761 2 1 +0.3233 iter: 142 12:09:33 -4.11 -3.12 -516.624364 3 1 +0.1860 iter: 143 12:10:31 -4.49 -3.10 -516.622685 3 1 +0.1301 iter: 144 12:11:29 -4.51 -3.15 -516.632610 3 1 +0.0223 iter: 145 12:12:27 -4.62 -3.02 -516.615949 3 1 +0.1826 iter: 146 12:13:25 -4.54 -3.32 -516.613486 3 1 +0.3332 iter: 147 12:14:23 -4.84 -3.30 -516.615745 2 1 +0.3044 iter: 148 12:15:20 -4.99 -3.26 -516.618464 3 1 +0.3104 iter: 149 12:16:18 -4.67 -3.24 -516.608415 3 1 +0.2722 iter: 150 12:17:16 -5.44 -3.30 -516.610584 2 1 +0.2487 iter: 151 12:18:14 -5.11 -3.29 -516.614990 3 1 +0.2107 iter: 152 12:19:12 -4.78 -3.28 -516.606481 3 1 +0.2882 iter: 153 12:20:10 -5.60 -3.33 -516.607398 2 1 +0.2916 iter: 154 12:21:08 -5.38 -3.33 -516.611077 3 1 +0.2970 iter: 155 12:22:06 -5.02 -3.28 -516.603666 2 1 +0.2645 iter: 156 12:23:04 -5.58 -3.36 -516.604926 2 1 +0.2193 iter: 157 12:24:02 -5.81 -3.37 -516.606138 3 1 +0.2365 iter: 158 12:25:00 -5.38 -3.35 -516.603603 2 1 +0.1240 iter: 159 12:25:58 -5.03 -3.41 -516.608838 3 1 +0.1962 iter: 160 12:26:56 -5.15 -3.40 -516.611305 3 1 +0.1456 iter: 161 12:27:53 -5.23 -3.32 -516.607661 3 1 +0.3117 iter: 162 12:28:52 -5.35 -3.39 -516.610509 2 1 +0.3475 iter: 163 12:29:50 -5.25 -3.40 -516.614485 2 1 +0.3716 iter: 164 12:30:48 -4.92 -3.36 -516.605458 2 1 +0.2732 iter: 165 12:31:46 -5.35 -3.43 -516.605526 3 1 +0.2185 iter: 166 12:32:44 -5.46 -3.41 -516.607500 2 1 +0.3567 iter: 167 12:33:43 -5.59 -3.45 -516.609413 2 1 +0.3086 iter: 168 12:34:40 -5.15 -3.45 -516.614364 2 1 +0.2798 iter: 169 12:35:38 -4.36 -3.39 -516.599856 3 1 +0.4142 iter: 170 12:36:36 -4.27 -3.44 -516.596554 2 1 +0.5196 iter: 171 12:37:35 -5.25 -3.39 -516.599995 2 1 +0.4921 iter: 172 12:38:33 -5.27 -3.46 -516.599451 2 1 +0.5299 iter: 173 12:39:31 -5.08 -3.37 -516.601532 2 1 +0.4590 iter: 174 12:40:29 -4.71 -3.56 -516.607252 3 1 +0.4152 iter: 175 12:41:28 -4.42 -3.56 -516.598727 2 1 +0.5565 iter: 176 12:42:25 -5.02 -3.55 -516.603765 2 1 +0.5589 iter: 177 12:43:23 -4.71 -3.53 -516.597839 2 1 +0.6048 iter: 178 12:44:21 -4.83 -3.50 -516.604218 3 1 +0.6413 iter: 179 12:45:19 -4.68 -3.38 -516.598963 2 1 +0.6519 iter: 180 12:46:16 -4.93 -3.46 -516.605963 2 1 +0.7154 iter: 181 12:47:14 -4.52 -3.34 -516.596072 2 1 +0.5549 iter: 182 12:48:12 -4.92 -3.35 -516.597870 2 1 +0.6067 iter: 183 12:49:10 -4.97 -3.42 -516.591370 2 1 +0.4896 iter: 184 12:50:08 -4.81 -3.43 -516.589245 2 1 +0.3737 iter: 185 12:51:05 -5.25 -3.50 -516.592225 3 1 +0.3861 iter: 186 12:52:03 -5.30 -3.24 -516.589063 2 1 +0.3410 iter: 187 12:53:01 -5.27 -3.58 -516.589586 2 1 +0.2592 iter: 188 12:53:59 -5.16 -3.69 -516.589996 2 1 +0.3846 iter: 189 12:54:56 -5.40 -3.72 -516.593759 2 1 +0.3189 iter: 190 12:55:54 -5.27 -3.52 -516.590426 2 1 +0.4390 iter: 191 12:56:52 -5.21 -3.63 -516.594465 2 1 +0.3204 iter: 192 12:57:50 -5.03 -3.85 -516.591920 2 1 +0.5130 iter: 193 12:58:47 -5.23 -3.74 -516.595315 2 1 +0.4579 iter: 194 12:59:45 -4.91 -3.83 -516.590584 2 1 +0.6240 iter: 195 13:00:43 -5.37 -3.65 -516.594212 2 1 +0.6619 iter: 196 13:01:40 -4.58 -3.65 -516.587055 2 1 +0.5003 iter: 197 13:02:38 -5.19 -3.42 -516.586572 2 1 +0.4906 iter: 198 13:03:36 -5.37 -3.47 -516.587625 2 1 +0.4780 iter: 199 13:04:34 -5.38 -3.45 -516.586014 3 1 +0.4769 iter: 200 13:05:32 -5.50 -3.33 -516.586061 2 1 +0.4719 iter: 201 13:06:30 -5.63 -3.58 -516.585768 2 1 +0.4674 iter: 202 13:07:28 -5.55 -3.76 -516.584183 2 1 +0.4726 iter: 203 13:08:25 -5.32 -3.78 -516.583997 2 1 +0.4609 iter: 204 13:09:23 -5.91 -3.67 -516.584508 2 1 +0.4466 iter: 205 13:10:21 -5.87 -3.79 -516.584438 2 1 +0.4618 iter: 206 13:11:19 -5.96 -3.64 -516.584358 2 1 +0.4727 iter: 207 13:12:17 -5.90 -3.63 -516.585180 1 1 +0.4889 iter: 208 13:13:15 -5.56 -3.64 -516.585926 3 1 +0.4617 iter: 209 13:14:13 -5.38 -3.29 -516.585159 2 1 +0.5077 iter: 210 13:15:10 -5.76 -3.81 -516.585613 2 1 +0.4829 iter: 211 13:16:09 -5.37 -3.87 -516.585500 2 1 +0.5820 iter: 212 13:17:07 -5.55 -3.79 -516.585735 2 1 +0.5873 iter: 213 13:18:04 -5.10 -3.82 -516.585179 2 1 +0.6230 iter: 214 13:19:02 -5.43 -3.62 -516.585945 2 1 +0.6858 iter: 215 13:20:00 -5.49 -3.71 -516.584632 2 1 +0.5411 iter: 216 13:20:58 -5.20 -3.59 -516.586183 3 1 +0.5133 iter: 217 13:21:56 -5.22 -3.21 -516.583609 2 1 +0.5830 iter: 218 13:22:54 -5.60 -3.80 -516.584140 2 1 +0.6343 iter: 219 13:23:52 -5.34 -3.88 -516.582250 2 1 +0.4811 iter: 220 13:24:49 -5.68 -4.01 -516.581931 2 1 +0.4637 iter: 221 13:25:47 -5.89 -3.81 -516.582094 2 1 +0.5235 iter: 222 13:26:45 -6.12 -4.05 -516.582213 2 1 +0.5767 Converged after 222 iterations. Dipole moment: (-55.557600, -55.813180, -0.209184) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.534602) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000249) 1 O ( 0.000000, 0.000000, 0.000242) 2 O ( 0.000000, 0.000000, -0.003668) 3 O ( 0.000000, 0.000000, -0.003668) 4 O ( 0.000000, 0.000000, -0.021773) 5 O ( 0.000000, 0.000000, -0.000276) 6 O ( 0.000000, 0.000000, 0.000756) 7 O ( 0.000000, 0.000000, 0.000741) 8 O ( 0.000000, 0.000000, 0.006408) 9 O ( 0.000000, 0.000000, -0.006088) 10 O ( 0.000000, 0.000000, 0.000507) 11 O ( 0.000000, 0.000000, 0.000506) 12 O ( 0.000000, 0.000000, 0.014711) 13 O ( 0.000000, 0.000000, 0.002161) 14 O ( 0.000000, 0.000000, -0.000386) 15 O ( 0.000000, 0.000000, 0.001303) 16 O ( 0.000000, 0.000000, -0.005925) 17 O ( 0.000000, 0.000000, -0.005941) 18 O ( 0.000000, 0.000000, -0.013888) 19 O ( 0.000000, 0.000000, 0.000839) 20 O ( 0.000000, 0.000000, 0.000404) 21 O ( 0.000000, 0.000000, 0.000405) 22 O ( 0.000000, 0.000000, -0.002369) 23 O ( 0.000000, 0.000000, -0.006862) 24 O ( 0.000000, 0.000000, 0.001088) 25 O ( 0.000000, 0.000000, 0.001076) 26 O ( 0.000000, 0.000000, -0.025104) 27 O ( 0.000000, 0.000000, 0.042550) 28 O ( 0.000000, 0.000000, 0.042821) 29 O ( 0.000000, 0.000000, -0.002568) 30 O ( 0.000000, 0.000000, -0.000893) 31 O ( 0.000000, 0.000000, -0.003645) 32 O ( 0.000000, 0.000000, -0.003658) 33 O ( 0.000000, 0.000000, -0.008784) 34 O ( 0.000000, 0.000000, -0.001278) 35 O ( 0.000000, 0.000000, 0.000526) 36 O ( 0.000000, 0.000000, 0.000532) 37 O ( 0.000000, 0.000000, 0.007025) 38 O ( 0.000000, 0.000000, 0.035340) 39 O ( 0.000000, 0.000000, 0.000571) 40 O ( 0.000000, 0.000000, 0.000612) 41 O ( 0.000000, 0.000000, 0.029640) 42 O ( 0.000000, 0.000000, 0.029815) 43 O ( 0.000000, 0.000000, 0.002715) 44 O ( 0.000000, 0.000000, -0.010599) 45 O ( 0.000000, 0.000000, -0.020235) 46 Ru ( 0.000000, 0.000000, -0.011427) 47 Ru ( 0.000000, 0.000000, 0.068062) 48 Ru ( 0.000000, 0.000000, 0.006892) 49 Ru ( 0.000000, 0.000000, -0.001892) 50 Ru ( 0.000000, 0.000000, 0.025371) 51 Ru ( 0.000000, 0.000000, -0.058822) 52 Ru ( 0.000000, 0.000000, -0.020075) 53 Ru ( 0.000000, 0.000000, 0.027564) 54 Ru ( 0.000000, 0.000000, -0.076106) 55 Ru ( 0.000000, 0.000000, -0.114054) 56 Ru ( 0.000000, 0.000000, -0.000171) 57 Ru ( 0.000000, 0.000000, 0.007799) 58 Ru ( 0.000000, 0.000000, -0.017617) 59 Ru ( 0.000000, 0.000000, -0.148000) 60 Ru ( 0.000000, 0.000000, -0.026284) 61 Ru ( 0.000000, 0.000000, -0.071574) 62 Ru ( 0.000000, 0.000000, -0.033247) 63 Ru ( 0.000000, 0.000000, 0.018947) 64 Ru ( 0.000000, 0.000000, -0.006830) 65 Ru ( 0.000000, 0.000000, 0.038812) 66 Ru ( 0.000000, 0.000000, -0.224377) 67 Ru ( 0.000000, 0.000000, 0.007732) 68 O ( 0.000000, 0.000000, -0.037541) 69 O ( 0.000000, 0.000000, -0.023840) 70 Ni ( 0.000000, 0.000000, 1.109969) 71 Ni ( 0.000000, 0.000000, 0.041546) 72 O ( 0.000000, 0.000000, 0.002143) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.111237 Potential: -539.355871 External: +0.000000 XC: -381.629576 Entropy (-ST): -0.405044 Local: +23.494519 -------------------------- Free energy: -516.784735 Extrapolated: -516.582213 Dipole-layer corrected work functions: 5.697655, 6.332300 eV Spin contamination: 1.247326 electrons Fermi level: -6.01498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07110 0.25149 -6.10101 0.28274 0 338 -6.00563 0.15113 -5.98651 0.12046 0 339 -5.98606 0.11977 -5.94182 0.06266 0 340 -5.95342 0.07533 -5.93954 0.06037 1 337 -6.09607 0.27835 -6.10388 0.28515 1 338 -6.07179 0.25233 -6.02690 0.18644 1 339 -6.00509 0.15024 -5.98989 0.12571 1 340 -5.98902 0.12434 -5.92145 0.04449 No gap Forces in eV/Ang: 0 O -0.00019 -0.03573 -0.30535 1 O 0.00020 0.02821 0.56290 2 O -0.45193 -0.00004 -0.68986 3 O 0.45190 -0.00018 -0.68978 4 O -0.00197 -0.02159 0.00722 5 O 0.00049 -0.02536 0.06570 6 O 0.01655 -0.00467 -0.03883 7 O -0.01698 -0.00429 -0.04001 8 O -0.00547 0.12475 0.40030 9 O 0.00055 0.04934 0.10928 10 O -0.00137 -0.01492 -0.01450 11 O 0.00087 -0.01143 -0.01429 12 O 0.00336 0.00494 -0.09694 13 O 0.08143 0.04357 0.06211 14 O -0.00021 0.01951 -0.34084 15 O 0.00021 -0.02577 0.56252 16 O -0.45455 -0.00779 -0.68523 17 O 0.45484 -0.00771 -0.68526 18 O -0.00036 0.02970 -0.04001 19 O 0.00112 -0.13382 0.24122 20 O -0.01577 -0.00148 -0.02607 21 O 0.01490 -0.00205 -0.02766 22 O 0.00445 -0.09245 -0.02937 23 O -0.00069 0.01818 -0.02487 24 O 0.04550 -0.01006 0.01481 25 O -0.04180 -0.01122 0.01501 26 O -0.00849 -0.06577 -0.20874 27 O -0.03298 0.06237 0.01093 28 O 0.05086 0.05169 0.00851 29 O -0.00001 0.00668 -0.33982 30 O 0.00050 -0.02497 0.60276 31 O -0.45826 0.01160 -0.68206 32 O 0.45820 0.01152 -0.68197 33 O -0.00409 0.00697 0.00671 34 O -0.00039 0.07129 0.57402 35 O -0.01196 -0.01786 -0.04519 36 O 0.01111 -0.01759 -0.04712 37 O 0.00014 0.13360 -0.11509 38 O -0.00132 0.07542 0.07401 39 O 0.00870 -0.01637 -0.01093 40 O -0.01597 -0.01812 -0.01147 41 O -0.01703 0.01133 0.01462 42 O 0.01796 0.03797 0.02884 43 O 0.00037 0.02473 1.43666 44 O -0.00007 0.00567 1.41166 45 O 0.00026 -0.00539 1.35551 46 Ru 0.00011 -0.00233 1.68183 47 Ru -0.00033 0.01068 -2.38371 48 Ru -0.00067 -0.01918 0.27421 49 Ru 0.00060 0.03444 -0.48005 50 Ru 0.00258 0.04687 -0.04752 51 Ru 0.00120 0.03017 0.02152 52 Ru -0.00925 -0.05539 0.02773 53 Ru -0.00025 0.22363 -0.13473 54 Ru -0.00004 -0.00698 1.69024 55 Ru -0.00065 0.07653 -2.32757 56 Ru -0.00028 -0.04840 0.32430 57 Ru 0.00128 0.10111 -0.41347 58 Ru -0.00428 0.00585 0.07498 59 Ru 0.00070 -0.03616 -0.02220 60 Ru -0.00377 0.00931 -0.09785 61 Ru -0.00003 0.00390 1.70826 62 Ru -0.00065 -0.09557 -2.34184 63 Ru -0.00132 0.02755 0.36573 64 Ru 0.00088 -0.12697 -0.30186 65 Ru -0.00019 -0.03017 0.03609 66 Ru 0.00398 -0.07893 -0.05062 67 Ru 0.00479 -0.23239 -0.00214 68 O -0.00132 0.03021 0.06684 69 O -0.00968 0.02730 -0.02371 70 Ni 0.00203 0.01709 -0.00598 71 Ni 0.00172 -0.06079 0.18290 72 O -0.08488 -0.00932 0.06591 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196952 -0.016247 20.167968 ( 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 -0.001906 0.021696 23.341547 ( 0.0000, 0.0000, 0.0000) 9 O 3.197800 -0.021109 22.770710 ( 0.0000, 0.0000, 0.0000) 10 O 1.261020 1.520313 21.383893 ( 0.0000, 0.0000, 0.0000) 11 O 5.132544 1.519796 21.382341 ( 0.0000, 0.0000, 0.0000) 12 O 0.002761 0.085484 25.708101 ( 0.0000, 0.0000, 0.0000) 13 O 4.409776 1.610247 24.681904 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197011 3.097208 20.178625 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005849 2.966452 23.264904 ( 0.0000, 0.0000, 0.0000) 23 O 3.198280 3.105715 22.717284 ( 0.0000, 0.0000, 0.0000) 24 O 1.239532 4.646305 21.424254 ( 0.0000, 0.0000, 0.0000) 25 O 5.153504 4.646442 21.422563 ( 0.0000, 0.0000, 0.0000) 26 O -0.001984 3.123729 25.823385 ( 0.0000, 0.0000, 0.0000) 27 O 4.438410 4.689445 24.738409 ( 0.0000, 0.0000, 0.0000) 28 O 1.951007 4.689520 24.731098 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196445 6.213545 20.178049 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004329 6.252674 23.453687 ( 0.0000, 0.0000, 0.0000) 38 O 3.197741 6.207931 22.575360 ( 0.0000, 0.0000, 0.0000) 39 O 1.231350 7.752241 21.429469 ( 0.0000, 0.0000, 0.0000) 40 O 5.161610 7.752538 21.427597 ( 0.0000, 0.0000, 0.0000) 41 O 4.438477 7.775318 24.772363 ( 0.0000, 0.0000, 0.0000) 42 O 1.954459 7.771131 24.765903 ( 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 -0.001068 -0.025688 21.390743 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196764 1.538214 21.484733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195898 -0.002265 24.944244 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001903 1.676000 24.662263 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001153 3.081417 21.399507 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196799 4.625076 21.451649 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194296 3.205715 24.995135 ( 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 -0.001447 6.190039 21.458412 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196403 7.796927 21.462446 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000836 7.855772 24.617455 ( 0.0000, 0.0000, 0.0000) 68 O 3.189130 3.068152 26.671560 ( 0.0000, 0.0000, 0.0000) 69 O 3.180438 0.094042 26.634891 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196245 6.216059 24.515588 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002857 4.646804 24.608771 ( 0.0000, 0.0000, 1.1000) 72 O 1.982516 1.615554 24.672787 ( 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 13:29:27 -3.05 +inf -518.644597 3 1 +0.8410 iter: 2 13:30:25 -1.90 -1.90 -549.007638 31 1 +1.8482 iter: 3 13:31:23 -2.15 -1.39 -516.968817 4 1 +0.9333 iter: 4 13:32:22 -2.88 -2.33 -516.684684 4 1 +0.9182 iter: 5 13:33:20 -3.13 -2.67 -516.598836 2 1 +1.0165 iter: 6 13:34:18 -3.96 -3.17 -516.598166 3 1 +1.1108 iter: 7 13:35:16 -4.29 -3.41 -516.591302 2 1 +0.9079 iter: 8 13:36:14 -4.79 -3.50 -516.592015 2 1 +0.7502 iter: 9 13:37:12 -4.95 -3.50 -516.589814 2 1 +0.7055 iter: 10 13:38:10 -5.38 -3.70 -516.589966 2 1 +0.7435 iter: 11 13:39:09 -5.61 -3.75 -516.589765 2 1 +0.6958 iter: 12 13:40:06 -5.77 -3.81 -516.590339 2 1 +0.7602 iter: 13 13:41:04 -5.83 -3.82 -516.589749 2 1 +0.6617 iter: 14 13:42:02 -5.73 -3.87 -516.590629 2 1 +0.7622 iter: 15 13:43:00 -5.84 -3.93 -516.590648 2 1 +0.6581 iter: 16 13:43:58 -5.65 -3.98 -516.591304 2 1 +0.7875 iter: 17 13:44:56 -5.63 -4.02 -516.591952 1 1 +0.6499 iter: 18 13:45:54 -5.54 -3.90 -516.592334 2 1 +0.7960 iter: 19 13:46:52 -5.45 -4.04 -516.592917 2 1 +0.6076 iter: 20 13:47:50 -5.31 -4.06 -516.594165 2 1 +0.8061 iter: 21 13:48:47 -5.35 -4.04 -516.595264 2 1 +0.6307 iter: 22 13:49:45 -5.18 -3.97 -516.596748 2 1 +0.8869 iter: 23 13:50:43 -5.19 -3.95 -516.598593 2 1 +0.6973 iter: 24 13:51:41 -5.05 -3.86 -516.599989 2 1 +1.0119 iter: 25 13:52:39 -4.99 -3.86 -516.602980 2 1 +0.7556 iter: 26 13:53:36 -4.90 -3.73 -516.605376 2 1 +1.1252 iter: 27 13:54:34 -4.89 -3.75 -516.611020 2 1 +0.8874 iter: 28 13:55:31 -4.54 -3.59 -516.613846 3 1 +1.3766 iter: 29 13:56:29 -4.79 -3.42 -516.617977 2 1 +1.3433 iter: 30 13:57:27 -4.51 -3.66 -516.613262 2 1 +1.6540 iter: 31 13:58:25 -4.31 -3.46 -516.625397 2 1 +1.5195 iter: 32 13:59:23 -4.76 -3.62 -516.630990 2 1 +1.7357 iter: 33 14:00:20 -4.47 -3.51 -516.633404 2 1 +1.2712 iter: 34 14:01:18 -4.62 -3.40 -516.643104 2 1 +1.4506 iter: 35 14:02:16 -4.21 -3.33 -516.667787 2 1 +1.6813 iter: 36 14:03:13 -4.88 -3.23 -516.670403 2 1 +1.6060 iter: 37 14:04:11 -4.20 -3.16 -516.670148 2 1 +1.9954 iter: 38 14:05:08 -3.88 -3.24 -516.677916 2 1 +2.3729 iter: 39 14:06:06 -4.13 -3.16 -516.683675 2 1 +2.4775 iter: 40 14:07:04 -4.46 -3.09 -516.698455 3 1 +2.5778 iter: 41 14:08:02 -4.49 -3.07 -516.686796 3 1 +2.5873 iter: 42 14:09:00 -4.68 -3.14 -516.690004 3 1 +2.6678 iter: 43 14:09:57 -4.09 -3.16 -516.715013 2 1 +2.9496 iter: 44 14:10:55 -4.59 -2.96 -516.724264 3 1 +2.8991 iter: 45 14:11:52 -4.05 -2.83 -516.753722 3 1 +3.0633 iter: 46 14:12:50 -4.01 -2.98 -516.737779 2 1 +3.0214 iter: 47 14:13:48 -4.24 -2.89 -516.723903 3 1 +2.9765 iter: 48 14:14:46 -4.39 -2.94 -516.710875 2 1 +2.9287 iter: 49 14:15:43 -4.49 -2.97 -516.712823 3 1 +2.9311 iter: 50 14:16:41 -3.99 -3.02 -516.698665 3 1 +2.8168 iter: 51 14:17:39 -4.64 -3.19 -516.694534 2 1 +2.8272 iter: 52 14:18:36 -4.35 -3.26 -516.698344 3 1 +2.6054 iter: 53 14:19:34 -4.70 -3.26 -516.700216 2 1 +2.6124 iter: 54 14:20:31 -4.77 -3.33 -516.702447 3 1 +2.5320 iter: 55 14:21:29 -4.40 -3.17 -516.696258 2 1 +2.3647 iter: 56 14:22:27 -4.88 -3.24 -516.699979 2 1 +2.4152 iter: 57 14:23:25 -4.79 -3.31 -516.701869 2 1 +2.3885 iter: 58 14:24:22 -5.31 -3.29 -516.698923 3 1 +2.4156 iter: 59 14:25:20 -5.33 -3.35 -516.695078 2 1 +2.4019 iter: 60 14:26:18 -4.92 -3.36 -516.704956 2 1 +2.4417 iter: 61 14:27:15 -5.48 -3.39 -516.703048 2 1 +2.4303 iter: 62 14:28:13 -4.58 -3.42 -516.697077 2 1 +2.2626 iter: 63 14:29:11 -5.00 -3.32 -516.701893 2 1 +2.3190 iter: 64 14:30:08 -5.14 -3.37 -516.703853 2 1 +2.2998 iter: 65 14:31:06 -5.03 -3.35 -516.707696 2 1 +2.3386 iter: 66 14:32:04 -5.14 -3.27 -516.710655 2 1 +2.3499 iter: 67 14:33:01 -5.55 -3.28 -516.707063 2 1 +2.3479 iter: 68 14:33:59 -5.23 -3.33 -516.704415 2 1 +2.3487 iter: 69 14:34:57 -5.21 -3.37 -516.709168 2 1 +2.4251 iter: 70 14:35:55 -5.47 -3.36 -516.706862 2 1 +2.3634 iter: 71 14:36:52 -5.16 -3.33 -516.713352 2 1 +2.4891 iter: 72 14:37:50 -5.38 -3.41 -516.709205 2 1 +2.4221 iter: 73 14:38:48 -4.64 -3.44 -516.698601 2 1 +2.0551 iter: 74 14:39:46 -5.41 -3.41 -516.700563 2 1 +2.0858 iter: 75 14:40:44 -5.42 -3.34 -516.699455 2 1 +2.0246 iter: 76 14:41:41 -5.40 -3.39 -516.700564 2 1 +2.0453 iter: 77 14:42:39 -5.56 -3.34 -516.698670 2 1 +2.0277 iter: 78 14:43:37 -5.69 -3.48 -516.698806 2 1 +2.0510 iter: 79 14:44:34 -5.81 -3.52 -516.699021 2 1 +2.0585 iter: 80 14:45:32 -5.91 -3.54 -516.700126 2 1 +2.0734 iter: 81 14:46:30 -5.50 -3.42 -516.699066 2 1 +2.1072 iter: 82 14:47:28 -6.00 -3.69 -516.698534 2 1 +2.0914 iter: 83 14:48:25 -5.84 -3.73 -516.698072 2 1 +2.0646 iter: 84 14:49:23 -5.54 -3.81 -516.698283 2 1 +2.0259 iter: 85 14:50:21 -5.86 -3.85 -516.699577 2 1 +2.0748 iter: 86 14:51:19 -5.66 -3.73 -516.697884 2 1 +1.9691 iter: 87 14:52:16 -5.64 -3.77 -516.697825 2 1 +1.9317 iter: 88 14:53:14 -5.89 -3.76 -516.698278 2 1 +1.9165 iter: 89 14:54:12 -5.78 -3.71 -516.698944 2 1 +1.9001 iter: 90 14:55:10 -5.76 -3.55 -516.697951 2 1 +1.9395 iter: 91 14:56:08 -5.78 -3.84 -516.698513 2 1 +1.9765 iter: 92 14:57:06 -6.28 -3.90 -516.697986 2 1 +1.9445 iter: 93 14:58:04 -6.11 -3.92 -516.697628 2 1 +1.9057 iter: 94 14:59:01 -6.00 -3.93 -516.697812 2 1 +1.8798 iter: 95 14:59:59 -6.00 -3.88 -516.698042 2 1 +1.8694 iter: 96 15:00:57 -6.58 -3.90 -516.698175 2 1 +1.8930 iter: 97 15:01:55 -6.25 -3.90 -516.698253 2 1 +1.8649 iter: 98 15:02:53 -6.19 -3.78 -516.698579 2 1 +1.9250 iter: 99 15:03:51 -6.38 -3.95 -516.698441 2 1 +1.9025 iter: 100 15:04:48 -5.70 -3.98 -516.698529 2 1 +1.8618 iter: 101 15:05:46 -5.29 -3.92 -516.699060 2 1 +1.8444 iter: 102 15:06:44 -4.66 -3.78 -516.697726 3 1 +1.9407 iter: 103 15:07:43 -5.24 -3.84 -516.698684 2 1 +1.9472 iter: 104 15:08:41 -4.89 -4.01 -516.697324 3 1 +1.9555 iter: 105 15:09:38 -4.79 -3.65 -516.696842 2 1 +1.9807 iter: 106 15:10:36 -5.71 -3.53 -516.697087 2 1 +1.9946 iter: 107 15:11:34 -5.84 -3.57 -516.697396 2 1 +1.9830 iter: 108 15:12:31 -5.83 -3.52 -516.695760 2 1 +1.9825 iter: 109 15:13:29 -5.49 -3.64 -516.695714 2 1 +1.9913 iter: 110 15:14:27 -5.88 -3.54 -516.695013 2 1 +1.9753 iter: 111 15:15:25 -5.99 -3.71 -516.694786 2 1 +1.9410 iter: 112 15:16:22 -5.85 -3.72 -516.695672 2 1 +2.0270 iter: 113 15:17:20 -5.87 -3.77 -516.695451 2 1 +1.9573 iter: 114 15:18:18 -5.57 -3.78 -516.695952 2 1 +1.9154 iter: 115 15:19:16 -5.45 -3.82 -516.697350 2 1 +1.9218 iter: 116 15:20:14 -5.77 -3.61 -516.696982 2 1 +1.9225 iter: 117 15:21:12 -6.50 -3.81 -516.696979 2 1 +1.9250 iter: 118 15:22:10 -6.36 -3.81 -516.697263 2 1 +1.9454 iter: 119 15:23:08 -6.21 -3.81 -516.697640 2 1 +1.9477 iter: 120 15:24:05 -5.93 -3.84 -516.697104 2 1 +1.9338 iter: 121 15:25:03 -5.87 -3.74 -516.697118 2 1 +1.9114 iter: 122 15:26:01 -6.49 -3.67 -516.697143 2 1 +1.9073 iter: 123 15:26:59 -6.46 -3.75 -516.697412 2 1 +1.8941 iter: 124 15:27:57 -6.25 -3.64 -516.697211 2 1 +1.8923 iter: 125 15:28:55 -6.46 -3.75 -516.697487 2 1 +1.8780 iter: 126 15:29:53 -6.29 -3.70 -516.697116 2 1 +1.8664 iter: 127 15:30:51 -6.61 -3.88 -516.697177 2 1 +1.8675 iter: 128 15:31:48 -6.17 -3.79 -516.696814 2 1 +1.8403 iter: 129 15:32:46 -5.87 -3.94 -516.697531 2 1 +1.9165 iter: 130 15:33:44 -6.05 -3.93 -516.697298 2 1 +1.8556 iter: 131 15:34:42 -5.83 -4.02 -516.697701 2 1 +1.8072 iter: 132 15:35:40 -5.48 -3.95 -516.699007 2 1 +1.7368 iter: 133 15:36:38 -4.84 -3.69 -516.696546 3 1 +1.9737 iter: 134 15:37:36 -4.62 -3.95 -516.698846 2 1 +1.7473 iter: 135 15:38:34 -4.79 -3.73 -516.700022 2 1 +1.6905 iter: 136 15:39:32 -5.53 -3.59 -516.698386 2 1 +1.7967 iter: 137 15:40:29 -5.23 -3.82 -516.700385 2 1 +1.6790 iter: 138 15:41:27 -5.99 -3.57 -516.701021 2 1 +1.6874 iter: 139 15:42:25 -5.74 -3.52 -516.700836 2 1 +1.6419 iter: 140 15:43:22 -5.37 -3.53 -516.703874 2 1 +1.5191 iter: 141 15:44:20 -5.18 -3.50 -516.703882 2 1 +1.6943 iter: 142 15:45:18 -5.20 -3.21 -516.699549 2 1 +1.6039 iter: 143 15:46:16 -5.56 -3.64 -516.698840 2 1 +1.6451 iter: 144 15:47:14 -5.86 -3.63 -516.698706 2 1 +1.6595 iter: 145 15:48:12 -5.87 -3.65 -516.698591 2 1 +1.6732 iter: 146 15:49:10 -5.56 -3.65 -516.700749 2 1 +1.6528 iter: 147 15:50:08 -5.69 -3.40 -516.698283 2 1 +1.6950 iter: 148 15:51:06 -6.03 -3.79 -516.698371 2 1 +1.7291 iter: 149 15:52:04 -6.21 -3.82 -516.698164 2 1 +1.6647 iter: 150 15:53:01 -6.10 -3.83 -516.698359 2 1 +1.6482 iter: 151 15:53:59 -6.47 -3.83 -516.698311 2 1 +1.6632 iter: 152 15:54:57 -6.38 -3.81 -516.698316 2 1 +1.6893 iter: 153 15:55:55 -6.59 -3.83 -516.698156 2 1 +1.6889 iter: 154 15:56:53 -6.69 -3.92 -516.698235 2 1 +1.7175 iter: 155 15:57:51 -6.37 -3.96 -516.698127 2 1 +1.6456 iter: 156 15:58:49 -6.13 -3.93 -516.698139 2 1 +1.6448 iter: 157 15:59:47 -6.26 -4.04 -516.698144 2 1 +1.6512 Converged after 157 iterations. Dipole moment: (-55.562032, -55.977120, -0.218514) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.642697) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008418) 1 O ( 0.000000, 0.000000, 0.013771) 2 O ( 0.000000, 0.000000, -0.019335) 3 O ( 0.000000, 0.000000, -0.019339) 4 O ( 0.000000, 0.000000, -0.017958) 5 O ( 0.000000, 0.000000, 0.011965) 6 O ( 0.000000, 0.000000, -0.000238) 7 O ( 0.000000, 0.000000, -0.000269) 8 O ( 0.000000, 0.000000, -0.032937) 9 O ( 0.000000, 0.000000, -0.019703) 10 O ( 0.000000, 0.000000, -0.000393) 11 O ( 0.000000, 0.000000, -0.000469) 12 O ( 0.000000, 0.000000, 0.064904) 13 O ( 0.000000, 0.000000, 0.012389) 14 O ( 0.000000, 0.000000, -0.015106) 15 O ( 0.000000, 0.000000, 0.010169) 16 O ( 0.000000, 0.000000, -0.013895) 17 O ( 0.000000, 0.000000, -0.013890) 18 O ( 0.000000, 0.000000, -0.013942) 19 O ( 0.000000, 0.000000, 0.004160) 20 O ( 0.000000, 0.000000, 0.000802) 21 O ( 0.000000, 0.000000, 0.000795) 22 O ( 0.000000, 0.000000, -0.035126) 23 O ( 0.000000, 0.000000, -0.010678) 24 O ( 0.000000, 0.000000, 0.003196) 25 O ( 0.000000, 0.000000, 0.003089) 26 O ( 0.000000, 0.000000, 0.226999) 27 O ( 0.000000, 0.000000, 0.039509) 28 O ( 0.000000, 0.000000, 0.039608) 29 O ( 0.000000, 0.000000, -0.020207) 30 O ( 0.000000, 0.000000, 0.006905) 31 O ( 0.000000, 0.000000, -0.020682) 32 O ( 0.000000, 0.000000, -0.020712) 33 O ( 0.000000, 0.000000, -0.007941) 34 O ( 0.000000, 0.000000, 0.003455) 35 O ( 0.000000, 0.000000, -0.000476) 36 O ( 0.000000, 0.000000, -0.000471) 37 O ( 0.000000, 0.000000, 0.002702) 38 O ( 0.000000, 0.000000, 0.030434) 39 O ( 0.000000, 0.000000, -0.001974) 40 O ( 0.000000, 0.000000, -0.001986) 41 O ( 0.000000, 0.000000, 0.030211) 42 O ( 0.000000, 0.000000, 0.030341) 43 O ( 0.000000, 0.000000, 0.162457) 44 O ( 0.000000, 0.000000, 0.022137) 45 O ( 0.000000, 0.000000, 0.028564) 46 Ru ( 0.000000, 0.000000, -0.396953) 47 Ru ( 0.000000, 0.000000, 0.663351) 48 Ru ( 0.000000, 0.000000, -0.076663) 49 Ru ( 0.000000, 0.000000, 0.065939) 50 Ru ( 0.000000, 0.000000, -0.108175) 51 Ru ( 0.000000, 0.000000, -0.004530) 52 Ru ( 0.000000, 0.000000, -0.029754) 53 Ru ( 0.000000, 0.000000, 0.807198) 54 Ru ( 0.000000, 0.000000, -0.165564) 55 Ru ( 0.000000, 0.000000, -0.501446) 56 Ru ( 0.000000, 0.000000, -0.016891) 57 Ru ( 0.000000, 0.000000, 0.011019) 58 Ru ( 0.000000, 0.000000, -0.126887) 59 Ru ( 0.000000, 0.000000, -0.223944) 60 Ru ( 0.000000, 0.000000, -0.010919) 61 Ru ( 0.000000, 0.000000, -0.195045) 62 Ru ( 0.000000, 0.000000, 0.697125) 63 Ru ( 0.000000, 0.000000, 0.012102) 64 Ru ( 0.000000, 0.000000, 0.000106) 65 Ru ( 0.000000, 0.000000, 0.116769) 66 Ru ( 0.000000, 0.000000, -0.211902) 67 Ru ( 0.000000, 0.000000, -0.191801) 68 O ( 0.000000, 0.000000, -0.023006) 69 O ( 0.000000, 0.000000, -0.025329) 70 Ni ( 0.000000, 0.000000, 1.111807) 71 Ni ( 0.000000, 0.000000, -0.178060) 72 O ( 0.000000, 0.000000, 0.012755) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.974341 Potential: -542.180554 External: +0.000000 XC: -382.755057 Entropy (-ST): -0.365278 Local: +23.445765 -------------------------- Free energy: -516.880783 Extrapolated: -516.698144 Dipole-layer corrected work functions: 5.665248, 6.328200 eV Spin contamination: 3.198770 electrons Fermi level: -5.99672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10176 0.29699 -5.99698 0.16709 0 338 -6.05983 0.25980 -5.95263 0.09760 0 339 -5.98966 0.15491 -5.94796 0.09128 0 340 -5.97736 0.13480 -5.90527 0.04611 1 337 -6.12235 0.30834 -6.02404 0.21109 1 338 -6.06773 0.26845 -6.01619 0.19871 1 339 -5.99533 0.16435 -5.94443 0.08668 1 340 -5.95798 0.10514 -5.83867 0.01355 No gap Forces in eV/Ang: 0 O -0.00022 -0.03711 -0.26017 1 O 0.00022 -0.00880 0.62127 2 O -0.47964 -0.02251 -0.67810 3 O 0.47964 -0.02256 -0.67808 4 O -0.00149 -0.02729 -0.04152 5 O 0.00044 -0.02349 0.10148 6 O 0.02192 -0.01124 -0.05268 7 O -0.02231 -0.01084 -0.05389 8 O -0.00167 -0.08091 0.12122 9 O 0.00042 0.01990 0.08258 10 O -0.00559 0.00530 -0.00432 11 O 0.00559 0.00824 -0.00413 12 O 0.00243 0.05156 0.07535 13 O -0.06370 0.04000 0.02486 14 O -0.00017 0.02629 -0.34767 15 O 0.00014 0.02303 0.46922 16 O -0.50063 -0.00815 -0.68361 17 O 0.50086 -0.00804 -0.68358 18 O -0.00054 0.04608 -0.04946 19 O 0.00100 -0.12576 0.23960 20 O -0.04317 0.00315 -0.04910 21 O 0.04223 0.00255 -0.05077 22 O 0.00432 0.12594 -0.00751 23 O -0.00096 0.03873 0.00286 24 O 0.01265 -0.01536 0.01861 25 O -0.00935 -0.01632 0.01938 26 O -0.00714 -0.01773 -0.08231 27 O -0.00114 0.03157 0.00770 28 O 0.01082 0.02227 0.00195 29 O -0.00003 0.00848 -0.35062 30 O 0.00052 -0.05073 0.48051 31 O -0.49994 0.03135 -0.67185 32 O 0.49988 0.03128 -0.67175 33 O -0.00354 -0.00082 0.00402 34 O -0.00044 0.06640 0.57629 35 O -0.01275 -0.01710 -0.06193 36 O 0.01192 -0.01679 -0.06389 37 O -0.00073 0.03937 -0.04408 38 O -0.00135 0.04225 0.04817 39 O 0.00907 -0.00571 -0.01073 40 O -0.01353 -0.00686 -0.01174 41 O -0.00103 0.02075 0.02111 42 O 0.00150 0.04120 0.03250 43 O 0.00013 -0.01419 1.39801 44 O -0.00009 -0.01780 1.42541 45 O 0.00018 0.04512 1.41303 46 Ru 0.00006 -0.00784 1.61478 47 Ru -0.00009 0.11589 -2.44275 48 Ru -0.00081 -0.00348 0.36906 49 Ru 0.00055 0.05265 -0.45415 50 Ru 0.00117 0.01051 0.01498 51 Ru 0.00025 0.01000 -0.00361 52 Ru -0.00373 -0.01885 -0.01743 53 Ru 0.00117 -0.06719 0.07225 54 Ru -0.00000 -0.00158 1.67704 55 Ru -0.00053 0.03673 -2.32171 56 Ru -0.00034 -0.07229 0.41663 57 Ru 0.00136 0.08780 -0.39093 58 Ru -0.00227 -0.03395 -0.06582 59 Ru 0.00026 -0.03877 -0.00493 60 Ru -0.00067 -0.04958 0.06279 61 Ru -0.00001 0.00822 1.68616 62 Ru -0.00049 -0.13875 -2.46631 63 Ru -0.00155 0.03855 0.47141 64 Ru 0.00088 -0.13490 -0.28478 65 Ru 0.00005 -0.00301 -0.00017 66 Ru 0.00171 -0.03037 -0.01206 67 Ru 0.00173 0.02491 -0.10709 68 O -0.00103 0.04758 -0.05246 69 O -0.00836 0.03680 -0.01336 70 Ni 0.00260 0.00723 -0.01094 71 Ni 0.00087 -0.01007 0.04220 72 O 0.05682 0.00374 0.02963 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196920 -0.016763 20.167351 ( 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 -0.001955 0.020959 23.345113 ( 0.0000, 0.0000, 0.0000) 9 O 3.197809 -0.020592 22.772454 ( 0.0000, 0.0000, 0.0000) 10 O 1.260927 1.520333 21.383765 ( 0.0000, 0.0000, 0.0000) 11 O 5.132634 1.519876 21.382216 ( 0.0000, 0.0000, 0.0000) 12 O 0.002813 0.086308 25.708868 ( 0.0000, 0.0000, 0.0000) 13 O 4.409125 1.611052 24.682551 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197001 3.098050 20.177688 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005763 2.968025 23.264664 ( 0.0000, 0.0000, 0.0000) 23 O 3.198262 3.106395 22.717225 ( 0.0000, 0.0000, 0.0000) 24 O 1.239919 4.646023 21.424606 ( 0.0000, 0.0000, 0.0000) 25 O 5.153183 4.646141 21.422927 ( 0.0000, 0.0000, 0.0000) 26 O -0.002131 3.123177 25.821228 ( 0.0000, 0.0000, 0.0000) 27 O 4.438254 4.690199 24.738575 ( 0.0000, 0.0000, 0.0000) 28 O 1.951389 4.690083 24.731164 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196372 6.213561 20.178140 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004340 6.253848 23.452518 ( 0.0000, 0.0000, 0.0000) 38 O 3.197715 6.208906 22.576420 ( 0.0000, 0.0000, 0.0000) 39 O 1.231528 7.752084 21.429256 ( 0.0000, 0.0000, 0.0000) 40 O 5.161332 7.752355 21.427366 ( 0.0000, 0.0000, 0.0000) 41 O 4.438390 7.775688 24.772753 ( 0.0000, 0.0000, 0.0000) 42 O 1.954558 7.771932 24.766530 ( 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 -0.001039 -0.025328 21.390777 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196772 1.538496 21.484767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195801 -0.002791 24.944089 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001886 1.675892 24.662822 ( 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 -0.001207 3.080913 21.398797 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196806 4.624321 21.451479 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194270 3.204982 24.995702 ( 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 -0.001447 6.189866 21.458561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196446 7.796123 21.462045 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000789 7.855185 24.615779 ( 0.0000, 0.0000, 0.0000) 68 O 3.189108 3.069020 26.671024 ( 0.0000, 0.0000, 0.0000) 69 O 3.180267 0.094729 26.634583 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196294 6.216244 24.515393 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002836 4.646392 24.610196 ( 0.0000, 0.0000, 1.1000) 72 O 1.983045 1.615574 24.673525 ( 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 16:02:19 -3.52 +inf -517.065203 4 1 +1.7167 iter: 2 16:03:18 -2.87 -2.37 -519.999849 3 1 +1.3980 iter: 3 16:04:16 -3.06 -1.79 -516.731188 3 1 +2.0178 iter: 4 16:05:14 -3.74 -3.02 -516.728172 3 1 +2.1299 iter: 5 16:06:12 -4.06 -3.04 -516.725962 2 1 +2.4107 iter: 6 16:07:10 -4.12 -3.21 -516.732559 3 1 +2.6087 iter: 7 16:08:08 -4.60 -3.26 -516.735638 2 1 +2.6119 iter: 8 16:09:06 -4.61 -3.30 -516.742348 3 1 +2.7368 iter: 9 16:10:04 -4.21 -3.43 -516.756511 3 1 +2.8693 iter: 10 16:11:02 -3.95 -3.40 -516.769163 2 1 +2.9403 iter: 11 16:12:00 -4.33 -3.47 -516.772631 2 1 +2.9362 iter: 12 16:12:58 -5.12 -3.54 -516.772003 2 1 +2.9262 iter: 13 16:13:56 -5.03 -3.58 -516.773665 2 1 +2.8960 iter: 14 16:14:55 -4.81 -3.52 -516.776899 2 1 +2.8384 iter: 15 16:15:53 -4.61 -3.61 -516.781457 2 1 +2.7794 iter: 16 16:16:51 -4.77 -3.45 -516.783956 2 1 +2.7577 iter: 17 16:17:49 -4.92 -3.42 -516.787839 2 1 +2.7354 iter: 18 16:18:47 -5.54 -3.42 -516.786737 2 1 +2.7390 iter: 19 16:19:45 -5.04 -3.41 -516.793604 2 1 +2.7565 iter: 20 16:20:43 -4.59 -3.16 -516.784049 2 1 +2.7244 iter: 21 16:21:42 -4.68 -3.47 -516.782447 2 1 +2.7155 iter: 22 16:22:40 -5.10 -3.50 -516.781855 2 1 +2.7092 iter: 23 16:23:38 -5.10 -3.55 -516.781314 3 1 +2.7134 iter: 24 16:24:36 -5.53 -3.63 -516.781198 2 1 +2.7001 iter: 25 16:25:34 -5.46 -3.65 -516.782124 2 1 +2.7118 iter: 26 16:26:32 -5.67 -3.55 -516.781024 2 1 +2.7022 iter: 27 16:27:29 -5.66 -3.81 -516.781167 2 1 +2.7015 iter: 28 16:28:27 -5.57 -3.83 -516.781471 2 1 +2.6920 iter: 29 16:29:26 -5.77 -3.91 -516.781432 2 1 +2.6851 iter: 30 16:30:24 -5.77 -3.92 -516.781506 2 1 +2.6786 iter: 31 16:31:22 -6.31 -3.89 -516.781495 2 1 +2.6780 iter: 32 16:32:20 -6.18 -3.91 -516.781473 2 1 +2.6727 iter: 33 16:33:18 -6.51 -3.95 -516.781332 2 1 +2.6722 iter: 34 16:34:16 -6.10 -3.97 -516.781386 2 1 +2.6756 iter: 35 16:35:14 -6.48 -3.96 -516.781225 2 1 +2.6723 iter: 36 16:36:12 -6.50 -4.07 -516.781329 2 1 +2.6743 Converged after 36 iterations. Dipole moment: (-55.560838, -55.983325, -0.228842) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.673068) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009624) 1 O ( 0.000000, 0.000000, 0.028377) 2 O ( 0.000000, 0.000000, -0.024427) 3 O ( 0.000000, 0.000000, -0.024430) 4 O ( 0.000000, 0.000000, -0.022293) 5 O ( 0.000000, 0.000000, 0.012588) 6 O ( 0.000000, 0.000000, -0.000351) 7 O ( 0.000000, 0.000000, -0.000396) 8 O ( 0.000000, 0.000000, -0.032750) 9 O ( 0.000000, 0.000000, -0.019815) 10 O ( 0.000000, 0.000000, -0.001326) 11 O ( 0.000000, 0.000000, -0.001409) 12 O ( 0.000000, 0.000000, 0.071074) 13 O ( 0.000000, 0.000000, 0.012473) 14 O ( 0.000000, 0.000000, -0.016347) 15 O ( 0.000000, 0.000000, 0.025539) 16 O ( 0.000000, 0.000000, -0.026625) 17 O ( 0.000000, 0.000000, -0.026607) 18 O ( 0.000000, 0.000000, -0.013273) 19 O ( 0.000000, 0.000000, 0.004927) 20 O ( 0.000000, 0.000000, -0.001094) 21 O ( 0.000000, 0.000000, -0.001112) 22 O ( 0.000000, 0.000000, -0.039801) 23 O ( 0.000000, 0.000000, -0.013809) 24 O ( 0.000000, 0.000000, 0.002701) 25 O ( 0.000000, 0.000000, 0.002579) 26 O ( 0.000000, 0.000000, 0.225912) 27 O ( 0.000000, 0.000000, 0.039642) 28 O ( 0.000000, 0.000000, 0.039662) 29 O ( 0.000000, 0.000000, -0.020344) 30 O ( 0.000000, 0.000000, 0.022078) 31 O ( 0.000000, 0.000000, -0.024398) 32 O ( 0.000000, 0.000000, -0.024434) 33 O ( 0.000000, 0.000000, -0.009356) 34 O ( 0.000000, 0.000000, 0.004964) 35 O ( 0.000000, 0.000000, -0.000497) 36 O ( 0.000000, 0.000000, -0.000517) 37 O ( 0.000000, 0.000000, 0.000844) 38 O ( 0.000000, 0.000000, 0.025791) 39 O ( 0.000000, 0.000000, -0.003849) 40 O ( 0.000000, 0.000000, -0.003876) 41 O ( 0.000000, 0.000000, 0.030498) 42 O ( 0.000000, 0.000000, 0.030642) 43 O ( 0.000000, 0.000000, 0.162511) 44 O ( 0.000000, 0.000000, 0.161403) 45 O ( 0.000000, 0.000000, 0.159923) 46 Ru ( 0.000000, 0.000000, -0.312096) 47 Ru ( 0.000000, 0.000000, 0.672928) 48 Ru ( 0.000000, 0.000000, -0.073861) 49 Ru ( 0.000000, 0.000000, 0.088315) 50 Ru ( 0.000000, 0.000000, -0.132189) 51 Ru ( 0.000000, 0.000000, -0.021361) 52 Ru ( 0.000000, 0.000000, -0.027827) 53 Ru ( 0.000000, 0.000000, 0.810562) 54 Ru ( 0.000000, 0.000000, -0.384977) 55 Ru ( 0.000000, 0.000000, 0.615036) 56 Ru ( 0.000000, 0.000000, -0.085294) 57 Ru ( 0.000000, 0.000000, 0.043839) 58 Ru ( 0.000000, 0.000000, -0.135278) 59 Ru ( 0.000000, 0.000000, -0.197878) 60 Ru ( 0.000000, 0.000000, -0.009415) 61 Ru ( 0.000000, 0.000000, -0.374980) 62 Ru ( 0.000000, 0.000000, 0.652418) 63 Ru ( 0.000000, 0.000000, -0.066619) 64 Ru ( 0.000000, 0.000000, 0.024599) 65 Ru ( 0.000000, 0.000000, 0.097532) 66 Ru ( 0.000000, 0.000000, -0.247017) 67 Ru ( 0.000000, 0.000000, -0.173560) 68 O ( 0.000000, 0.000000, -0.022687) 69 O ( 0.000000, 0.000000, -0.024765) 70 Ni ( 0.000000, 0.000000, 1.113923) 71 Ni ( 0.000000, 0.000000, -0.188568) 72 O ( 0.000000, 0.000000, 0.012844) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.786903 Potential: -542.797454 External: +0.000000 XC: -383.053786 Entropy (-ST): -0.313810 Local: +23.439914 -------------------------- Free energy: -516.938234 Extrapolated: -516.781329 Dipole-layer corrected work functions: 5.630213, 6.324501 eV Spin contamination: 3.220543 electrons Fermi level: -5.97736 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13717 0.32023 -5.95674 0.13279 0 338 -6.04420 0.26400 -5.92282 0.08383 0 339 -6.04247 0.26207 -5.85749 0.02779 0 340 -5.99343 0.19322 -5.83637 0.01875 1 337 -6.13281 0.31909 -6.00499 0.21158 1 338 -6.08893 0.30101 -5.92678 0.08890 1 339 -6.03862 0.25767 -5.83087 0.01690 1 340 -5.92588 0.08773 -5.80388 0.01006 No gap Forces in eV/Ang: 0 O -0.00023 -0.03866 -0.30381 1 O 0.00028 -0.01819 0.43631 2 O -0.47086 -0.00306 -0.67546 3 O 0.47086 -0.00313 -0.67542 4 O -0.00099 -0.04735 -0.03734 5 O 0.00038 -0.02253 0.10605 6 O 0.01753 -0.00503 -0.06476 7 O -0.01799 -0.00468 -0.06599 8 O -0.00175 -0.04603 0.06767 9 O 0.00103 0.01498 0.07108 10 O -0.00139 -0.00118 0.00174 11 O 0.00116 0.00164 0.00188 12 O -0.00001 0.04083 0.08999 13 O -0.04188 0.03548 0.01726 14 O -0.00022 0.02802 -0.32753 15 O 0.00026 0.02092 0.39860 16 O -0.43607 -0.00994 -0.67716 17 O 0.43627 -0.00991 -0.67721 18 O -0.00109 0.04139 -0.05891 19 O 0.00086 -0.12323 0.22346 20 O -0.03465 0.00544 -0.05144 21 O 0.03365 0.00483 -0.05320 22 O 0.00461 0.10840 -0.00710 23 O -0.00147 0.03202 -0.00780 24 O 0.00776 -0.00954 0.01535 25 O -0.00541 -0.01069 0.01625 26 O -0.00624 0.00359 -0.05441 27 O 0.00313 0.02126 0.01494 28 O 0.00270 0.01261 0.00653 29 O -0.00005 0.00231 -0.33511 30 O 0.00054 -0.00014 0.35144 31 O -0.48787 0.01502 -0.67471 32 O 0.48779 0.01502 -0.67458 33 O -0.00316 -0.00656 0.01423 34 O -0.00048 0.06353 0.57106 35 O -0.03361 -0.02613 -0.07947 36 O 0.03269 -0.02576 -0.08162 37 O -0.00043 0.03478 -0.03608 38 O -0.00169 0.03654 -0.00368 39 O 0.00208 -0.00439 -0.00589 40 O -0.00576 -0.00542 -0.00739 41 O 0.01778 0.01566 0.01605 42 O -0.01797 0.03135 0.02464 43 O 0.00012 0.00588 1.62113 44 O 0.00002 -0.01117 1.60839 45 O 0.00006 0.01654 1.64566 46 Ru 0.00006 -0.01357 1.63938 47 Ru -0.00014 0.02373 -2.53907 48 Ru -0.00091 0.00864 0.40583 49 Ru 0.00070 0.03691 -0.43774 50 Ru -0.00020 0.00415 0.01269 51 Ru -0.00005 -0.02233 -0.00114 52 Ru -0.00186 -0.00093 -0.01116 53 Ru -0.00051 -0.07647 0.02974 54 Ru 0.00001 0.01520 1.64440 55 Ru -0.00050 -0.01118 -2.49730 56 Ru -0.00052 -0.09101 0.44072 57 Ru 0.00154 0.09048 -0.37917 58 Ru -0.00018 -0.01118 -0.03469 59 Ru 0.00005 -0.02546 0.02492 60 Ru 0.00196 -0.01988 0.01731 61 Ru -0.00005 -0.00443 1.65514 62 Ru -0.00035 -0.01722 -2.52366 63 Ru -0.00186 0.03487 0.49353 64 Ru 0.00096 -0.11978 -0.26596 65 Ru 0.00013 -0.00605 -0.00635 66 Ru 0.00034 0.05193 0.01257 67 Ru 0.00019 0.03395 -0.04546 68 O -0.00166 0.04584 -0.00123 69 O -0.00616 0.04233 -0.00516 70 Ni 0.00242 0.00550 0.00205 71 Ni 0.00074 -0.00445 0.01315 72 O 0.03632 0.00356 0.02435 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196841 -0.019171 20.165430 ( 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 -0.002103 0.019408 23.353652 ( 0.0000, 0.0000, 0.0000) 9 O 3.197860 -0.019218 22.777475 ( 0.0000, 0.0000, 0.0000) 10 O 1.260781 1.520204 21.383615 ( 0.0000, 0.0000, 0.0000) 11 O 5.132766 1.519932 21.382077 ( 0.0000, 0.0000, 0.0000) 12 O 0.002883 0.088633 25.712304 ( 0.0000, 0.0000, 0.0000) 13 O 4.407511 1.613424 24.684218 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196948 3.100584 20.174333 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005480 2.972918 23.263976 ( 0.0000, 0.0000, 0.0000) 23 O 3.198186 3.108346 22.716704 ( 0.0000, 0.0000, 0.0000) 24 O 1.240877 4.645338 21.425607 ( 0.0000, 0.0000, 0.0000) 25 O 5.152400 4.645387 21.423976 ( 0.0000, 0.0000, 0.0000) 26 O -0.002558 3.122363 25.815782 ( 0.0000, 0.0000, 0.0000) 27 O 4.438005 4.692113 24.739366 ( 0.0000, 0.0000, 0.0000) 28 O 1.952186 4.691425 24.731530 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196159 6.213375 20.178807 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004365 6.257145 23.449303 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.211689 22.577748 ( 0.0000, 0.0000, 0.0000) 39 O 1.231827 7.751662 21.428766 ( 0.0000, 0.0000, 0.0000) 40 O 5.160753 7.751860 21.426798 ( 0.0000, 0.0000, 0.0000) 41 O 4.438868 7.776694 24.773814 ( 0.0000, 0.0000, 0.0000) 42 O 1.954089 7.774104 24.768229 ( 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 -0.001003 -0.024523 21.390961 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196787 1.538112 21.484903 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195579 -0.003682 24.943717 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001891 1.674435 24.663528 ( 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 -0.001291 3.080074 21.397357 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196819 4.622425 21.452117 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194295 3.203631 24.996197 ( 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 -0.001444 6.189272 21.458703 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196525 7.796822 21.461812 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000707 7.854343 24.612528 ( 0.0000, 0.0000, 0.0000) 68 O 3.189017 3.071748 26.670953 ( 0.0000, 0.0000, 0.0000) 69 O 3.179813 0.097142 26.633947 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196444 6.216736 24.515253 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002777 4.645433 24.613239 ( 0.0000, 0.0000, 1.1000) 72 O 1.984315 1.615662 24.675568 ( 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 16:38:41 -2.96 +inf -517.827189 3 1 +1.6398 iter: 2 16:39:40 -2.34 -2.12 -528.752091 4 1 +1.7310 iter: 3 16:40:37 -2.58 -1.54 -516.778669 3 1 +2.4276 iter: 4 16:41:34 -3.33 -2.90 -516.787824 3 1 +2.5474 iter: 5 16:42:32 -3.75 -2.97 -516.781642 3 1 +2.7695 iter: 6 16:43:30 -4.01 -3.18 -516.779011 3 1 +2.9103 iter: 7 16:44:28 -4.43 -3.30 -516.779846 2 1 +2.9016 iter: 8 16:45:25 -4.68 -3.41 -516.779997 3 1 +2.8881 iter: 9 16:46:23 -4.80 -3.47 -516.780281 2 1 +2.8536 iter: 10 16:47:21 -5.12 -3.58 -516.780990 2 1 +2.8176 iter: 11 16:48:18 -5.10 -3.64 -516.781956 2 1 +2.7455 iter: 12 16:49:16 -5.82 -3.65 -516.781747 2 1 +2.7571 iter: 13 16:50:13 -5.83 -3.76 -516.781800 2 1 +2.7403 iter: 14 16:51:11 -5.74 -3.79 -516.781901 2 1 +2.7259 iter: 15 16:52:09 -5.69 -3.84 -516.782125 2 1 +2.6975 iter: 16 16:53:07 -5.87 -3.92 -516.782325 2 1 +2.6963 iter: 17 16:54:04 -6.38 -3.96 -516.782089 2 1 +2.6936 iter: 18 16:55:02 -6.43 -4.03 -516.782145 2 1 +2.6932 Converged after 18 iterations. Dipole moment: (-55.550125, -55.966057, -0.229334) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.695404) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009543) 1 O ( 0.000000, 0.000000, 0.028134) 2 O ( 0.000000, 0.000000, -0.023225) 3 O ( 0.000000, 0.000000, -0.023224) 4 O ( 0.000000, 0.000000, -0.022807) 5 O ( 0.000000, 0.000000, 0.012402) 6 O ( 0.000000, 0.000000, -0.000153) 7 O ( 0.000000, 0.000000, -0.000194) 8 O ( 0.000000, 0.000000, -0.033766) 9 O ( 0.000000, 0.000000, -0.019912) 10 O ( 0.000000, 0.000000, -0.001445) 11 O ( 0.000000, 0.000000, -0.001518) 12 O ( 0.000000, 0.000000, 0.077508) 13 O ( 0.000000, 0.000000, 0.012470) 14 O ( 0.000000, 0.000000, -0.015784) 15 O ( 0.000000, 0.000000, 0.026404) 16 O ( 0.000000, 0.000000, -0.025141) 17 O ( 0.000000, 0.000000, -0.025128) 18 O ( 0.000000, 0.000000, -0.013734) 19 O ( 0.000000, 0.000000, 0.004700) 20 O ( 0.000000, 0.000000, -0.000967) 21 O ( 0.000000, 0.000000, -0.000985) 22 O ( 0.000000, 0.000000, -0.043694) 23 O ( 0.000000, 0.000000, -0.013927) 24 O ( 0.000000, 0.000000, 0.002458) 25 O ( 0.000000, 0.000000, 0.002341) 26 O ( 0.000000, 0.000000, 0.223514) 27 O ( 0.000000, 0.000000, 0.039562) 28 O ( 0.000000, 0.000000, 0.039397) 29 O ( 0.000000, 0.000000, -0.019984) 30 O ( 0.000000, 0.000000, 0.022483) 31 O ( 0.000000, 0.000000, -0.023228) 32 O ( 0.000000, 0.000000, -0.023258) 33 O ( 0.000000, 0.000000, -0.009445) 34 O ( 0.000000, 0.000000, 0.004484) 35 O ( 0.000000, 0.000000, -0.000301) 36 O ( 0.000000, 0.000000, -0.000317) 37 O ( 0.000000, 0.000000, 0.002119) 38 O ( 0.000000, 0.000000, 0.025465) 39 O ( 0.000000, 0.000000, -0.004123) 40 O ( 0.000000, 0.000000, -0.004151) 41 O ( 0.000000, 0.000000, 0.030166) 42 O ( 0.000000, 0.000000, 0.030259) 43 O ( 0.000000, 0.000000, 0.161376) 44 O ( 0.000000, 0.000000, 0.160760) 45 O ( 0.000000, 0.000000, 0.158235) 46 Ru ( 0.000000, 0.000000, -0.299146) 47 Ru ( 0.000000, 0.000000, 0.662648) 48 Ru ( 0.000000, 0.000000, -0.069496) 49 Ru ( 0.000000, 0.000000, 0.083457) 50 Ru ( 0.000000, 0.000000, -0.128242) 51 Ru ( 0.000000, 0.000000, -0.027453) 52 Ru ( 0.000000, 0.000000, -0.027810) 53 Ru ( 0.000000, 0.000000, 0.819030) 54 Ru ( 0.000000, 0.000000, -0.364444) 55 Ru ( 0.000000, 0.000000, 0.630493) 56 Ru ( 0.000000, 0.000000, -0.081632) 57 Ru ( 0.000000, 0.000000, 0.041284) 58 Ru ( 0.000000, 0.000000, -0.133821) 59 Ru ( 0.000000, 0.000000, -0.198216) 60 Ru ( 0.000000, 0.000000, -0.008694) 61 Ru ( 0.000000, 0.000000, -0.354946) 62 Ru ( 0.000000, 0.000000, 0.631558) 63 Ru ( 0.000000, 0.000000, -0.065353) 64 Ru ( 0.000000, 0.000000, 0.020924) 65 Ru ( 0.000000, 0.000000, 0.092769) 66 Ru ( 0.000000, 0.000000, -0.250860) 67 Ru ( 0.000000, 0.000000, -0.169283) 68 O ( 0.000000, 0.000000, -0.022381) 69 O ( 0.000000, 0.000000, -0.025171) 70 Ni ( 0.000000, 0.000000, 1.114733) 71 Ni ( 0.000000, 0.000000, -0.211219) 72 O ( 0.000000, 0.000000, 0.012860) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.714239 Potential: -542.701055 External: +0.000000 XC: -383.070710 Entropy (-ST): -0.315002 Local: +23.432882 -------------------------- Free energy: -516.939646 Extrapolated: -516.782145 Dipole-layer corrected work functions: 5.629382, 6.325163 eV Spin contamination: 3.171884 electrons Fermi level: -5.97727 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13973 0.32088 -5.95325 0.12738 0 338 -6.04433 0.26422 -5.92452 0.08608 0 339 -6.04327 0.26305 -5.85740 0.02779 0 340 -5.99291 0.19252 -5.83641 0.01880 1 337 -6.13201 0.31889 -6.00337 0.20920 1 338 -6.08982 0.30158 -5.92706 0.08937 1 339 -6.03733 0.25624 -5.83216 0.01735 1 340 -5.93091 0.09450 -5.80567 0.01044 No gap Forces in eV/Ang: 0 O -0.00028 -0.04027 -0.30266 1 O 0.00037 -0.01793 0.43824 2 O -0.46771 0.00227 -0.67158 3 O 0.46774 0.00221 -0.67155 4 O 0.00029 -0.03842 -0.00681 5 O 0.00023 -0.02356 0.11506 6 O 0.01567 -0.00760 -0.06479 7 O -0.01611 -0.00730 -0.06628 8 O 0.00309 -0.02245 -0.00234 9 O 0.00264 0.03624 0.05290 10 O -0.00073 -0.01138 0.01719 11 O 0.00008 -0.00856 0.01745 12 O -0.01033 0.02974 0.11390 13 O -0.01347 0.03578 0.00180 14 O -0.00019 0.02430 -0.32822 15 O 0.00030 0.02767 0.40897 16 O -0.46189 -0.01082 -0.67483 17 O 0.46208 -0.01078 -0.67484 18 O -0.00218 0.01972 -0.03415 19 O 0.00062 -0.13059 0.21134 20 O -0.03236 0.00989 -0.06001 21 O 0.03134 0.00915 -0.06226 22 O 0.00568 0.08301 -0.00414 23 O -0.00265 0.00632 -0.02325 24 O -0.00562 -0.00243 0.00217 25 O 0.00638 -0.00393 0.00304 26 O -0.00394 0.03924 -0.01896 27 O 0.01082 0.01085 0.02196 28 O -0.01292 0.00096 0.00558 29 O -0.00005 0.00470 -0.33398 30 O 0.00065 -0.00937 0.36008 31 O -0.48094 0.01100 -0.66953 32 O 0.48089 0.01099 -0.66940 33 O -0.00201 -0.00443 0.01269 34 O -0.00064 0.05686 0.57167 35 O -0.03461 -0.02827 -0.08554 36 O 0.03367 -0.02781 -0.08807 37 O -0.00154 0.02273 -0.02669 38 O -0.00194 0.02622 -0.01027 39 O -0.00891 0.01283 -0.00117 40 O 0.00582 0.01194 -0.00360 41 O 0.02415 -0.00320 0.02235 42 O -0.02507 0.00200 0.02433 43 O 0.00014 0.00462 1.62174 44 O 0.00004 0.00080 1.61710 45 O 0.00004 0.00539 1.65612 46 Ru 0.00008 -0.01487 1.65728 47 Ru -0.00020 0.01583 -2.53478 48 Ru -0.00122 0.00424 0.38801 49 Ru 0.00067 0.03549 -0.44273 50 Ru -0.00340 -0.02420 0.05060 51 Ru -0.00080 -0.01633 0.00221 52 Ru 0.00511 0.03767 -0.00474 53 Ru -0.00310 -0.06242 -0.04687 54 Ru -0.00000 0.00072 1.64916 55 Ru -0.00054 -0.01038 -2.49185 56 Ru -0.00066 -0.07977 0.42013 57 Ru 0.00169 0.09421 -0.37790 58 Ru 0.00423 0.03369 0.02414 59 Ru -0.00126 0.07902 0.01774 60 Ru 0.00409 0.04669 -0.00005 61 Ru -0.00005 0.01047 1.65994 62 Ru -0.00040 -0.01012 -2.51105 63 Ru -0.00234 0.03622 0.49798 64 Ru 0.00094 -0.11821 -0.26280 65 Ru 0.00004 0.00355 -0.02267 66 Ru -0.00333 0.03352 0.03638 67 Ru -0.00395 0.08198 0.08378 68 O -0.00308 0.05173 0.02970 69 O -0.00103 0.05339 0.00717 70 Ni 0.00084 0.00957 0.01120 71 Ni 0.00108 0.02685 -0.05108 72 O 0.00956 0.01034 0.01133 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196782 -0.021670 20.163863 ( 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 -0.002153 0.017770 23.360917 ( 0.0000, 0.0000, 0.0000) 9 O 3.197951 -0.017302 22.782569 ( 0.0000, 0.0000, 0.0000) 10 O 1.260627 1.519878 21.383814 ( 0.0000, 0.0000, 0.0000) 11 O 5.132896 1.519811 21.382290 ( 0.0000, 0.0000, 0.0000) 12 O 0.002730 0.091062 25.717027 ( 0.0000, 0.0000, 0.0000) 13 O 4.406035 1.616046 24.685636 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196865 3.102949 20.171131 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005144 2.978257 23.263328 ( 0.0000, 0.0000, 0.0000) 23 O 3.198074 3.109988 22.715844 ( 0.0000, 0.0000, 0.0000) 24 O 1.241568 4.644728 21.426435 ( 0.0000, 0.0000, 0.0000) 25 O 5.151867 4.644692 21.424856 ( 0.0000, 0.0000, 0.0000) 26 O -0.002978 3.122362 25.810828 ( 0.0000, 0.0000, 0.0000) 27 O 4.437971 4.693930 24.740393 ( 0.0000, 0.0000, 0.0000) 28 O 1.952632 4.692585 24.731903 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195950 6.213194 20.179514 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004419 6.260318 23.446113 ( 0.0000, 0.0000, 0.0000) 38 O 3.197504 6.214468 22.578979 ( 0.0000, 0.0000, 0.0000) 39 O 1.231915 7.751597 21.428329 ( 0.0000, 0.0000, 0.0000) 40 O 5.160376 7.751717 21.426255 ( 0.0000, 0.0000, 0.0000) 41 O 4.439585 7.777414 24.775138 ( 0.0000, 0.0000, 0.0000) 42 O 1.953365 7.775869 24.770105 ( 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 -0.001037 -0.024336 21.392132 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196784 1.537750 21.485072 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195500 -0.003731 24.943348 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001952 1.672471 24.663069 ( 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 -0.001282 3.080053 21.396755 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196803 4.622612 21.452727 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194378 3.203479 24.996693 ( 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 -0.001441 6.188883 21.458418 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196526 7.797362 21.462178 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000714 7.855042 24.611559 ( 0.0000, 0.0000, 0.0000) 68 O 3.188885 3.074936 26.671319 ( 0.0000, 0.0000, 0.0000) 69 O 3.179426 0.100081 26.633541 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196577 6.217347 24.515296 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002707 4.645173 24.614870 ( 0.0000, 0.0000, 1.1000) 72 O 1.985439 1.615937 24.677460 ( 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 16:57:32 -3.23 +inf -516.917881 3 1 +2.4986 iter: 2 16:58:30 -3.20 -2.58 -517.655151 3 1 +3.1737 iter: 3 16:59:27 -3.38 -2.09 -516.787376 3 1 +2.7053 iter: 4 17:00:25 -4.31 -3.16 -516.781864 2 1 +2.7322 iter: 5 17:01:23 -4.67 -3.35 -516.780005 2 1 +2.7446 iter: 6 17:02:20 -5.01 -3.60 -516.780031 2 1 +2.7281 iter: 7 17:03:18 -5.27 -3.70 -516.780382 2 1 +2.7208 iter: 8 17:04:15 -5.75 -3.70 -516.780145 2 1 +2.7184 iter: 9 17:05:13 -5.90 -3.84 -516.780333 2 1 +2.7121 iter: 10 17:06:11 -5.75 -3.88 -516.780850 2 1 +2.6863 iter: 11 17:07:08 -6.25 -3.94 -516.780945 2 1 +2.6803 iter: 12 17:08:06 -6.27 -3.96 -516.780989 2 1 +2.6718 iter: 13 17:09:03 -6.14 -3.91 -516.780964 2 1 +2.6731 iter: 14 17:10:01 -6.02 -4.09 -516.780992 2 1 +2.6701 Converged after 14 iterations. Dipole moment: (-55.527530, -55.999957, -0.231163) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.674969) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009730) 1 O ( 0.000000, 0.000000, 0.027998) 2 O ( 0.000000, 0.000000, -0.023629) 3 O ( 0.000000, 0.000000, -0.023624) 4 O ( 0.000000, 0.000000, -0.022896) 5 O ( 0.000000, 0.000000, 0.012534) 6 O ( 0.000000, 0.000000, -0.000168) 7 O ( 0.000000, 0.000000, -0.000209) 8 O ( 0.000000, 0.000000, -0.034140) 9 O ( 0.000000, 0.000000, -0.019787) 10 O ( 0.000000, 0.000000, -0.001402) 11 O ( 0.000000, 0.000000, -0.001469) 12 O ( 0.000000, 0.000000, 0.084803) 13 O ( 0.000000, 0.000000, 0.012549) 14 O ( 0.000000, 0.000000, -0.015825) 15 O ( 0.000000, 0.000000, 0.026154) 16 O ( 0.000000, 0.000000, -0.025697) 17 O ( 0.000000, 0.000000, -0.025687) 18 O ( 0.000000, 0.000000, -0.013645) 19 O ( 0.000000, 0.000000, 0.004790) 20 O ( 0.000000, 0.000000, -0.001009) 21 O ( 0.000000, 0.000000, -0.001028) 22 O ( 0.000000, 0.000000, -0.048060) 23 O ( 0.000000, 0.000000, -0.014098) 24 O ( 0.000000, 0.000000, 0.002515) 25 O ( 0.000000, 0.000000, 0.002402) 26 O ( 0.000000, 0.000000, 0.220044) 27 O ( 0.000000, 0.000000, 0.039092) 28 O ( 0.000000, 0.000000, 0.038753) 29 O ( 0.000000, 0.000000, -0.020187) 30 O ( 0.000000, 0.000000, 0.022191) 31 O ( 0.000000, 0.000000, -0.023696) 32 O ( 0.000000, 0.000000, -0.023721) 33 O ( 0.000000, 0.000000, -0.009403) 34 O ( 0.000000, 0.000000, 0.004838) 35 O ( 0.000000, 0.000000, -0.000328) 36 O ( 0.000000, 0.000000, -0.000343) 37 O ( 0.000000, 0.000000, 0.003211) 38 O ( 0.000000, 0.000000, 0.025708) 39 O ( 0.000000, 0.000000, -0.004431) 40 O ( 0.000000, 0.000000, -0.004465) 41 O ( 0.000000, 0.000000, 0.030202) 42 O ( 0.000000, 0.000000, 0.030251) 43 O ( 0.000000, 0.000000, 0.162315) 44 O ( 0.000000, 0.000000, 0.161607) 45 O ( 0.000000, 0.000000, 0.158646) 46 Ru ( 0.000000, 0.000000, -0.302170) 47 Ru ( 0.000000, 0.000000, 0.667706) 48 Ru ( 0.000000, 0.000000, -0.069425) 49 Ru ( 0.000000, 0.000000, 0.084433) 50 Ru ( 0.000000, 0.000000, -0.129974) 51 Ru ( 0.000000, 0.000000, -0.028387) 52 Ru ( 0.000000, 0.000000, -0.029006) 53 Ru ( 0.000000, 0.000000, 0.835543) 54 Ru ( 0.000000, 0.000000, -0.373492) 55 Ru ( 0.000000, 0.000000, 0.632158) 56 Ru ( 0.000000, 0.000000, -0.082758) 57 Ru ( 0.000000, 0.000000, 0.041917) 58 Ru ( 0.000000, 0.000000, -0.133851) 59 Ru ( 0.000000, 0.000000, -0.195557) 60 Ru ( 0.000000, 0.000000, -0.006393) 61 Ru ( 0.000000, 0.000000, -0.364197) 62 Ru ( 0.000000, 0.000000, 0.634555) 63 Ru ( 0.000000, 0.000000, -0.066533) 64 Ru ( 0.000000, 0.000000, 0.021582) 65 Ru ( 0.000000, 0.000000, 0.092654) 66 Ru ( 0.000000, 0.000000, -0.250517) 67 Ru ( 0.000000, 0.000000, -0.161532) 68 O ( 0.000000, 0.000000, -0.020698) 69 O ( 0.000000, 0.000000, -0.026025) 70 Ni ( 0.000000, 0.000000, 1.113135) 71 Ni ( 0.000000, 0.000000, -0.242893) 72 O ( 0.000000, 0.000000, 0.012981) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.904394 Potential: -542.854717 External: +0.000000 XC: -383.108230 Entropy (-ST): -0.314061 Local: +23.434591 -------------------------- Free energy: -516.938022 Extrapolated: -516.780992 Dipole-layer corrected work functions: 5.628194, 6.329523 eV Spin contamination: 3.231424 electrons Fermi level: -5.97886 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14284 0.32124 -5.95691 0.13067 0 338 -6.04601 0.26432 -5.92586 0.08577 0 339 -6.04443 0.26259 -5.85890 0.02774 0 340 -5.99406 0.19180 -5.83822 0.01888 1 337 -6.13309 0.31875 -6.00577 0.21047 1 338 -6.09171 0.30175 -5.92925 0.09016 1 339 -6.03771 0.25480 -5.83384 0.01738 1 340 -5.93261 0.09465 -5.80829 0.01065 No gap Forces in eV/Ang: 0 O -0.00028 -0.04133 -0.30198 1 O 0.00042 -0.01502 0.43888 2 O -0.46482 0.00219 -0.67004 3 O 0.46486 0.00215 -0.67001 4 O 0.00183 -0.01829 0.02262 5 O -0.00001 -0.02396 0.12382 6 O 0.01768 -0.00916 -0.06236 7 O -0.01812 -0.00895 -0.06404 8 O 0.00068 0.01538 -0.14291 9 O 0.00327 0.04420 0.00098 10 O 0.00353 -0.01354 0.02875 11 O -0.00403 -0.01329 0.02950 12 O -0.02236 -0.01496 0.12466 13 O 0.02625 0.01086 -0.00516 14 O -0.00018 0.02028 -0.32644 15 O 0.00034 0.03314 0.40635 16 O -0.45480 -0.01082 -0.67132 17 O 0.45497 -0.01078 -0.67130 18 O -0.00259 -0.01033 0.01164 19 O 0.00047 -0.13881 0.19997 20 O -0.02943 0.01332 -0.06369 21 O 0.02835 0.01249 -0.06635 22 O 0.00695 0.02822 0.01838 23 O -0.00283 -0.03049 -0.02869 24 O -0.02072 0.01004 -0.01246 25 O 0.01851 0.00964 -0.01191 26 O -0.00169 0.06766 0.02934 27 O 0.00815 0.00109 0.02744 28 O -0.01995 -0.00775 0.00403 29 O -0.00004 0.00683 -0.33143 30 O 0.00075 -0.01879 0.36109 31 O -0.47841 0.01121 -0.66856 32 O 0.47838 0.01120 -0.66842 33 O -0.00011 -0.00889 0.01744 34 O -0.00068 0.05122 0.57167 35 O -0.03219 -0.03052 -0.08614 36 O 0.03120 -0.02998 -0.08891 37 O -0.00637 -0.01853 0.01140 38 O -0.00176 -0.00421 -0.01800 39 O -0.01653 0.02648 0.00720 40 O 0.01675 0.02686 0.00451 41 O 0.02245 -0.02765 0.02492 42 O -0.02373 -0.04166 0.02032 43 O 0.00015 0.00648 1.61696 44 O 0.00006 0.00722 1.61781 45 O 0.00003 -0.00284 1.65507 46 Ru 0.00010 -0.01440 1.65514 47 Ru -0.00025 0.01015 -2.53484 48 Ru -0.00140 -0.00240 0.38432 49 Ru 0.00069 0.03781 -0.43581 50 Ru -0.00406 -0.02555 0.03874 51 Ru -0.00118 -0.00601 0.00111 52 Ru 0.00341 0.05809 0.02862 53 Ru -0.00241 -0.01603 -0.04336 54 Ru -0.00001 0.00056 1.64439 55 Ru -0.00058 -0.00994 -2.49110 56 Ru -0.00085 -0.06921 0.40817 57 Ru 0.00177 0.09613 -0.37600 58 Ru 0.00505 0.04879 0.03648 59 Ru -0.00124 0.09493 0.00336 60 Ru 0.00351 0.07100 0.01567 61 Ru -0.00005 0.00995 1.65426 62 Ru -0.00043 -0.00540 -2.50715 63 Ru -0.00279 0.03667 0.50635 64 Ru 0.00100 -0.11813 -0.25573 65 Ru -0.00065 0.01319 -0.02842 66 Ru -0.00503 0.04446 0.04304 67 Ru -0.00471 0.07883 0.15449 68 O -0.00342 0.04527 0.04373 69 O 0.00345 0.05852 0.00911 70 Ni -0.00123 0.02118 0.02226 71 Ni 0.00049 0.02711 -0.10340 72 O -0.02956 0.00938 -0.00178 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196801 -0.022068 20.164011 ( 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 -0.002135 0.017618 23.359511 ( 0.0000, 0.0000, 0.0000) 9 O 3.198001 -0.016571 22.782988 ( 0.0000, 0.0000, 0.0000) 10 O 1.260647 1.519693 21.384212 ( 0.0000, 0.0000, 0.0000) 11 O 5.132868 1.519646 21.382699 ( 0.0000, 0.0000, 0.0000) 12 O 0.002427 0.091133 25.719140 ( 0.0000, 0.0000, 0.0000) 13 O 4.406114 1.616415 24.685644 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196825 3.103010 20.171046 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005028 2.979246 23.263518 ( 0.0000, 0.0000, 0.0000) 23 O 3.198028 3.109739 22.715430 ( 0.0000, 0.0000, 0.0000) 24 O 1.241327 4.644796 21.426338 ( 0.0000, 0.0000, 0.0000) 25 O 5.152092 4.644748 21.424770 ( 0.0000, 0.0000, 0.0000) 26 O -0.003031 3.123267 25.810891 ( 0.0000, 0.0000, 0.0000) 27 O 4.438106 4.694070 24.740817 ( 0.0000, 0.0000, 0.0000) 28 O 1.952373 4.692557 24.731969 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195932 6.213077 20.179766 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004504 6.260271 23.446040 ( 0.0000, 0.0000, 0.0000) 38 O 3.197473 6.214620 22.578914 ( 0.0000, 0.0000, 0.0000) 39 O 1.231710 7.751956 21.428380 ( 0.0000, 0.0000, 0.0000) 40 O 5.160560 7.752075 21.426262 ( 0.0000, 0.0000, 0.0000) 41 O 4.439919 7.777120 24.775584 ( 0.0000, 0.0000, 0.0000) 42 O 1.953014 7.775477 24.770533 ( 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 -0.001095 -0.024713 21.392846 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196768 1.537691 21.485081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195551 -0.002945 24.943624 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001988 1.671880 24.662597 ( 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 -0.001212 3.080665 21.397090 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196784 4.623976 21.452775 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194431 3.204365 24.997109 ( 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 -0.001449 6.189059 21.457990 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196458 7.797823 21.462778 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000780 7.856382 24.613424 ( 0.0000, 0.0000, 0.0000) 68 O 3.188830 3.075798 26.671756 ( 0.0000, 0.0000, 0.0000) 69 O 3.179442 0.101073 26.633638 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196571 6.217660 24.515564 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002695 4.645582 24.613543 ( 0.0000, 0.0000, 1.1000) 72 O 1.985286 1.616101 24.677554 ( 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 17:12:32 -3.53 +inf -517.216911 3 1 +2.8718 iter: 2 17:13:30 -2.68 -2.27 -521.322641 3 1 +1.4732 iter: 3 17:14:28 -2.90 -1.79 -516.782237 3 1 +2.7170 iter: 4 17:15:25 -3.73 -3.28 -516.782762 2 1 +2.7100 iter: 5 17:16:23 -4.00 -3.48 -516.783386 2 1 +2.7125 iter: 6 17:17:20 -4.96 -3.59 -516.783282 2 1 +2.6891 iter: 7 17:18:18 -4.92 -3.64 -516.782802 2 1 +2.7001 iter: 8 17:19:16 -5.54 -3.75 -516.782492 2 1 +2.6921 iter: 9 17:20:13 -5.67 -3.92 -516.782579 2 1 +2.6802 iter: 10 17:21:11 -5.69 -4.05 -516.782687 2 1 +2.6680 iter: 11 17:22:09 -6.25 -4.10 -516.782799 2 1 +2.6690 Converged after 11 iterations. Dipole moment: (-55.506323, -56.070172, -0.229310) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.668796) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009611) 1 O ( 0.000000, 0.000000, 0.028011) 2 O ( 0.000000, 0.000000, -0.023968) 3 O ( 0.000000, 0.000000, -0.023962) 4 O ( 0.000000, 0.000000, -0.023180) 5 O ( 0.000000, 0.000000, 0.012764) 6 O ( 0.000000, 0.000000, -0.000175) 7 O ( 0.000000, 0.000000, -0.000220) 8 O ( 0.000000, 0.000000, -0.034195) 9 O ( 0.000000, 0.000000, -0.019525) 10 O ( 0.000000, 0.000000, -0.001488) 11 O ( 0.000000, 0.000000, -0.001556) 12 O ( 0.000000, 0.000000, 0.084315) 13 O ( 0.000000, 0.000000, 0.012501) 14 O ( 0.000000, 0.000000, -0.016020) 15 O ( 0.000000, 0.000000, 0.026181) 16 O ( 0.000000, 0.000000, -0.026042) 17 O ( 0.000000, 0.000000, -0.026031) 18 O ( 0.000000, 0.000000, -0.013547) 19 O ( 0.000000, 0.000000, 0.004828) 20 O ( 0.000000, 0.000000, -0.001031) 21 O ( 0.000000, 0.000000, -0.001048) 22 O ( 0.000000, 0.000000, -0.046736) 23 O ( 0.000000, 0.000000, -0.014057) 24 O ( 0.000000, 0.000000, 0.002431) 25 O ( 0.000000, 0.000000, 0.002316) 26 O ( 0.000000, 0.000000, 0.222062) 27 O ( 0.000000, 0.000000, 0.039083) 28 O ( 0.000000, 0.000000, 0.038729) 29 O ( 0.000000, 0.000000, -0.020186) 30 O ( 0.000000, 0.000000, 0.022269) 31 O ( 0.000000, 0.000000, -0.023979) 32 O ( 0.000000, 0.000000, -0.024005) 33 O ( 0.000000, 0.000000, -0.009430) 34 O ( 0.000000, 0.000000, 0.004981) 35 O ( 0.000000, 0.000000, -0.000351) 36 O ( 0.000000, 0.000000, -0.000366) 37 O ( 0.000000, 0.000000, 0.002920) 38 O ( 0.000000, 0.000000, 0.025977) 39 O ( 0.000000, 0.000000, -0.004438) 40 O ( 0.000000, 0.000000, -0.004471) 41 O ( 0.000000, 0.000000, 0.030538) 42 O ( 0.000000, 0.000000, 0.030577) 43 O ( 0.000000, 0.000000, 0.163365) 44 O ( 0.000000, 0.000000, 0.161626) 45 O ( 0.000000, 0.000000, 0.159028) 46 Ru ( 0.000000, 0.000000, -0.308675) 47 Ru ( 0.000000, 0.000000, 0.667175) 48 Ru ( 0.000000, 0.000000, -0.071408) 49 Ru ( 0.000000, 0.000000, 0.086946) 50 Ru ( 0.000000, 0.000000, -0.132078) 51 Ru ( 0.000000, 0.000000, -0.028953) 52 Ru ( 0.000000, 0.000000, -0.030860) 53 Ru ( 0.000000, 0.000000, 0.837991) 54 Ru ( 0.000000, 0.000000, -0.378931) 55 Ru ( 0.000000, 0.000000, 0.635535) 56 Ru ( 0.000000, 0.000000, -0.083349) 57 Ru ( 0.000000, 0.000000, 0.043869) 58 Ru ( 0.000000, 0.000000, -0.136465) 59 Ru ( 0.000000, 0.000000, -0.193345) 60 Ru ( 0.000000, 0.000000, -0.008186) 61 Ru ( 0.000000, 0.000000, -0.368875) 62 Ru ( 0.000000, 0.000000, 0.635168) 63 Ru ( 0.000000, 0.000000, -0.067702) 64 Ru ( 0.000000, 0.000000, 0.023561) 65 Ru ( 0.000000, 0.000000, 0.090427) 66 Ru ( 0.000000, 0.000000, -0.248396) 67 Ru ( 0.000000, 0.000000, -0.161627) 68 O ( 0.000000, 0.000000, -0.021578) 69 O ( 0.000000, 0.000000, -0.027282) 70 Ni ( 0.000000, 0.000000, 1.112981) 71 Ni ( 0.000000, 0.000000, -0.234284) 72 O ( 0.000000, 0.000000, 0.012949) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.986916 Potential: -542.965632 External: +0.000000 XC: -383.085837 Entropy (-ST): -0.313498 Local: +23.438502 -------------------------- Free energy: -516.939548 Extrapolated: -516.782799 Dipole-layer corrected work functions: 5.632526, 6.328233 eV Spin contamination: 3.252538 electrons Fermi level: -5.98038 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14545 0.32149 -5.95769 0.12949 0 338 -6.04709 0.26385 -5.92717 0.08551 0 339 -6.04615 0.26281 -5.85977 0.02742 0 340 -5.99570 0.19201 -5.83921 0.01869 1 337 -6.13583 0.31909 -6.00744 0.21069 1 338 -6.09294 0.30158 -5.93094 0.09039 1 339 -6.03996 0.25568 -5.83459 0.01713 1 340 -5.93211 0.09193 -5.80986 0.01066 No gap Forces in eV/Ang: 0 O -0.00028 -0.04115 -0.30819 1 O 0.00036 -0.01284 0.44206 2 O -0.46842 0.00124 -0.67610 3 O 0.46846 0.00121 -0.67607 4 O 0.00238 -0.00125 0.04299 5 O 0.00008 -0.02351 0.10454 6 O 0.01922 -0.00867 -0.06479 7 O -0.01967 -0.00849 -0.06643 8 O 0.00424 0.05022 -0.28335 9 O 0.00122 0.02928 -0.06709 10 O 0.01616 -0.00740 0.02172 11 O -0.01574 -0.01242 0.02230 12 O -0.02316 -0.07516 0.07555 13 O 0.05273 -0.04385 -0.01568 14 O -0.00023 0.02161 -0.33396 15 O 0.00036 0.03589 0.41008 16 O -0.45854 -0.01030 -0.67869 17 O 0.45871 -0.01025 -0.67866 18 O -0.00283 -0.05949 0.04904 19 O 0.00040 -0.14112 0.19935 20 O -0.03112 0.01243 -0.06354 21 O 0.02998 0.01168 -0.06607 22 O 0.00604 0.00253 0.04701 23 O -0.00189 -0.07795 -0.01760 24 O -0.03822 0.01464 -0.02282 25 O 0.03274 0.01709 -0.02248 26 O -0.00192 0.06558 0.07611 27 O 0.00570 -0.02515 0.02757 28 O -0.02652 -0.03004 0.00100 29 O -0.00001 0.00566 -0.34018 30 O 0.00075 -0.02311 0.36595 31 O -0.48175 0.01164 -0.67386 32 O 0.48171 0.01164 -0.67371 33 O 0.00130 -0.03630 0.01931 34 O -0.00044 0.05383 0.57798 35 O -0.03371 -0.02932 -0.08727 36 O 0.03264 -0.02882 -0.08988 37 O -0.00865 -0.13086 0.06934 38 O -0.00146 -0.05544 -0.05211 39 O -0.03101 0.03620 0.00673 40 O 0.03862 0.03862 0.00358 41 O 0.03166 -0.05264 0.01398 42 O -0.03377 -0.08618 0.00453 43 O 0.00013 0.00803 1.61213 44 O 0.00006 0.01036 1.60781 45 O 0.00003 -0.00726 1.64578 46 Ru 0.00010 -0.01646 1.64273 47 Ru -0.00023 0.03078 -2.53904 48 Ru -0.00120 -0.00745 0.38036 49 Ru 0.00074 0.03624 -0.43706 50 Ru -0.00183 -0.02256 0.03019 51 Ru -0.00114 -0.00127 -0.00103 52 Ru -0.00163 0.05687 0.00230 53 Ru -0.00020 -0.00063 -0.04126 54 Ru -0.00002 -0.00423 1.62901 55 Ru -0.00057 -0.01386 -2.50127 56 Ru -0.00098 -0.06776 0.40492 57 Ru 0.00180 0.09556 -0.37949 58 Ru 0.00302 0.04428 0.01108 59 Ru -0.00064 0.05326 -0.01567 60 Ru 0.00193 0.04836 0.00584 61 Ru -0.00005 0.01688 1.64014 62 Ru -0.00041 -0.02157 -2.51023 63 Ru -0.00283 0.03445 0.50236 64 Ru 0.00112 -0.11285 -0.26330 65 Ru -0.00095 0.00853 -0.02393 66 Ru -0.00399 0.04036 0.01543 67 Ru -0.00240 0.02445 0.11835 68 O -0.00272 0.02736 0.05278 69 O 0.00353 0.05592 0.02100 70 Ni -0.00218 0.02710 0.02702 71 Ni -0.00018 0.02939 -0.09977 72 O -0.05529 -0.01628 -0.01430 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197192 -0.026669 20.168140 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001695 0.016580 23.327303 ( 0.0000, 0.0000, 0.0000) 9 O 3.198769 -0.005775 22.785126 ( 0.0000, 0.0000, 0.0000) 10 O 1.261253 1.516800 21.390881 ( 0.0000, 0.0000, 0.0000) 11 O 5.132148 1.516890 21.389533 ( 0.0000, 0.0000, 0.0000) 12 O -0.002671 0.089778 25.751209 ( 0.0000, 0.0000, 0.0000) 13 O 4.408902 1.619999 24.684307 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196194 3.101493 20.172657 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003340 2.991718 23.267600 ( 0.0000, 0.0000, 0.0000) 23 O 3.197332 3.103551 22.709107 ( 0.0000, 0.0000, 0.0000) 24 O 1.236338 4.646539 21.423831 ( 0.0000, 0.0000, 0.0000) 25 O 5.156653 4.646370 21.422417 ( 0.0000, 0.0000, 0.0000) 26 O -0.003573 3.139010 25.816988 ( 0.0000, 0.0000, 0.0000) 27 O 4.440540 4.694531 24.747250 ( 0.0000, 0.0000, 0.0000) 28 O 1.947319 4.690738 24.732763 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195825 6.210924 20.183494 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005934 6.255466 23.448160 ( 0.0000, 0.0000, 0.0000) 38 O 3.197030 6.214303 22.576181 ( 0.0000, 0.0000, 0.0000) 39 O 1.227907 7.758353 21.429628 ( 0.0000, 0.0000, 0.0000) 40 O 5.164337 7.758529 21.426838 ( 0.0000, 0.0000, 0.0000) 41 O 4.445269 7.771164 24.782016 ( 0.0000, 0.0000, 0.0000) 42 O 1.947361 7.766741 24.776088 ( 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 -0.002063 -0.031565 21.404426 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196481 1.536902 21.485063 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196514 0.010847 24.948204 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002556 1.663034 24.654500 ( 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 -0.000007 3.091387 21.403330 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196463 4.647476 21.452999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195283 3.219816 25.003587 ( 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 -0.001584 6.192394 21.450794 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195268 7.805340 21.472722 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001930 7.878911 24.646457 ( 0.0000, 0.0000, 0.0000) 68 O 3.187999 3.087757 26.679183 ( 0.0000, 0.0000, 0.0000) 69 O 3.180073 0.115645 26.635899 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196349 6.222523 24.520212 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002547 4.653166 24.588958 ( 0.0000, 0.0000, 1.1000) 72 O 1.981563 1.618473 24.677312 ( 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 17:24:39 -1.49 +inf -517.541537 4 1 +2.3448 iter: 2 17:25:37 -2.10 -2.17 -520.536102 4 1 +1.2402 iter: 3 17:26:35 -2.53 -1.82 -517.106534 3 1 +2.6847 iter: 4 17:27:33 -3.38 -2.33 -516.774265 3 1 +2.6590 iter: 5 17:28:31 -3.93 -2.72 -516.763390 2 1 +2.6991 iter: 6 17:29:29 -3.71 -2.77 -516.738777 3 1 +2.6875 iter: 7 17:30:27 -4.11 -2.95 -516.739366 2 1 +2.6937 iter: 8 17:31:25 -4.30 -2.94 -516.739697 2 1 +2.6609 iter: 9 17:32:23 -4.40 -2.99 -516.734664 2 1 +2.6904 iter: 10 17:33:21 -4.42 -3.10 -516.733949 2 1 +2.6972 iter: 11 17:34:19 -4.45 -3.16 -516.735124 2 1 +2.7111 iter: 12 17:35:17 -4.95 -3.18 -516.734526 2 1 +2.7009 iter: 13 17:36:15 -4.84 -3.21 -516.734855 3 1 +2.7169 iter: 14 17:37:13 -4.49 -3.19 -516.732370 2 1 +2.7000 iter: 15 17:38:11 -4.58 -3.40 -516.731968 2 1 +2.7004 iter: 16 17:39:09 -4.82 -3.50 -516.732115 2 1 +2.6899 iter: 17 17:40:06 -5.06 -3.50 -516.731901 2 1 +2.6964 iter: 18 17:41:03 -5.53 -3.58 -516.731796 2 1 +2.6894 iter: 19 17:42:02 -5.63 -3.63 -516.731765 2 1 +2.6897 iter: 20 17:43:00 -5.76 -3.67 -516.731760 2 1 +2.6860 iter: 21 17:43:58 -6.10 -3.70 -516.731748 2 1 +2.6878 iter: 22 17:44:56 -6.31 -3.71 -516.731717 2 1 +2.6842 iter: 23 17:45:53 -6.34 -3.73 -516.731661 2 1 +2.6849 iter: 24 17:46:51 -6.34 -3.78 -516.731635 2 1 +2.6828 iter: 25 17:47:49 -6.30 -3.78 -516.731587 2 1 +2.6852 iter: 26 17:48:47 -6.38 -3.84 -516.731543 2 1 +2.6824 iter: 27 17:49:45 -6.14 -3.87 -516.731478 2 1 +2.6833 iter: 28 17:50:43 -6.00 -3.96 -516.731440 2 1 +2.6815 iter: 29 17:51:41 -6.06 -4.01 -516.731449 2 1 +2.6830 Converged after 29 iterations. Dipole moment: (-55.166671, -57.182748, -0.228723) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.682436) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009740) 1 O ( 0.000000, 0.000000, 0.027500) 2 O ( 0.000000, 0.000000, -0.024108) 3 O ( 0.000000, 0.000000, -0.024094) 4 O ( 0.000000, 0.000000, -0.025784) 5 O ( 0.000000, 0.000000, 0.013361) 6 O ( 0.000000, 0.000000, -0.000031) 7 O ( 0.000000, 0.000000, -0.000119) 8 O ( 0.000000, 0.000000, -0.030193) 9 O ( 0.000000, 0.000000, -0.019968) 10 O ( 0.000000, 0.000000, -0.001238) 11 O ( 0.000000, 0.000000, -0.001349) 12 O ( 0.000000, 0.000000, 0.081931) 13 O ( 0.000000, 0.000000, 0.013026) 14 O ( 0.000000, 0.000000, -0.015639) 15 O ( 0.000000, 0.000000, 0.026040) 16 O ( 0.000000, 0.000000, -0.026018) 17 O ( 0.000000, 0.000000, -0.025994) 18 O ( 0.000000, 0.000000, -0.011122) 19 O ( 0.000000, 0.000000, 0.005226) 20 O ( 0.000000, 0.000000, -0.001093) 21 O ( 0.000000, 0.000000, -0.001105) 22 O ( 0.000000, 0.000000, -0.048318) 23 O ( 0.000000, 0.000000, -0.015118) 24 O ( 0.000000, 0.000000, 0.003281) 25 O ( 0.000000, 0.000000, 0.003094) 26 O ( 0.000000, 0.000000, 0.237233) 27 O ( 0.000000, 0.000000, 0.035234) 28 O ( 0.000000, 0.000000, 0.034640) 29 O ( 0.000000, 0.000000, -0.019713) 30 O ( 0.000000, 0.000000, 0.022561) 31 O ( 0.000000, 0.000000, -0.024222) 32 O ( 0.000000, 0.000000, -0.024267) 33 O ( 0.000000, 0.000000, -0.010083) 34 O ( 0.000000, 0.000000, 0.005265) 35 O ( 0.000000, 0.000000, -0.000246) 36 O ( 0.000000, 0.000000, -0.000275) 37 O ( 0.000000, 0.000000, 0.003675) 38 O ( 0.000000, 0.000000, 0.024697) 39 O ( 0.000000, 0.000000, -0.004107) 40 O ( 0.000000, 0.000000, -0.004190) 41 O ( 0.000000, 0.000000, 0.032883) 42 O ( 0.000000, 0.000000, 0.033008) 43 O ( 0.000000, 0.000000, 0.162353) 44 O ( 0.000000, 0.000000, 0.161462) 45 O ( 0.000000, 0.000000, 0.159658) 46 Ru ( 0.000000, 0.000000, -0.312799) 47 Ru ( 0.000000, 0.000000, 0.665712) 48 Ru ( 0.000000, 0.000000, -0.071276) 49 Ru ( 0.000000, 0.000000, 0.090410) 50 Ru ( 0.000000, 0.000000, -0.135996) 51 Ru ( 0.000000, 0.000000, -0.043392) 52 Ru ( 0.000000, 0.000000, -0.039633) 53 Ru ( 0.000000, 0.000000, 0.899394) 54 Ru ( 0.000000, 0.000000, -0.377345) 55 Ru ( 0.000000, 0.000000, 0.636706) 56 Ru ( 0.000000, 0.000000, -0.086087) 57 Ru ( 0.000000, 0.000000, 0.041250) 58 Ru ( 0.000000, 0.000000, -0.128991) 59 Ru ( 0.000000, 0.000000, -0.173705) 60 Ru ( 0.000000, 0.000000, -0.007723) 61 Ru ( 0.000000, 0.000000, -0.369404) 62 Ru ( 0.000000, 0.000000, 0.636885) 63 Ru ( 0.000000, 0.000000, -0.065694) 64 Ru ( 0.000000, 0.000000, 0.032105) 65 Ru ( 0.000000, 0.000000, 0.100119) 66 Ru ( 0.000000, 0.000000, -0.266034) 67 Ru ( 0.000000, 0.000000, -0.144394) 68 O ( 0.000000, 0.000000, -0.019437) 69 O ( 0.000000, 0.000000, -0.030339) 70 Ni ( 0.000000, 0.000000, 1.113880) 71 Ni ( 0.000000, 0.000000, -0.320651) 72 O ( 0.000000, 0.000000, 0.013723) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +383.738409 Potential: -541.061088 External: +0.000000 XC: -382.690899 Entropy (-ST): -0.311243 Local: +23.437751 -------------------------- Free energy: -516.887070 Extrapolated: -516.731449 Dipole-layer corrected work functions: 5.631022, 6.324947 eV Spin contamination: 3.341701 electrons Fermi level: -5.97798 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15293 0.32355 -5.95495 0.12894 0 338 -6.04568 0.26492 -5.92241 0.08253 0 339 -6.03954 0.25801 -5.86019 0.02887 0 340 -5.99442 0.19381 -5.83559 0.01826 1 337 -6.14063 0.32093 -6.00615 0.21241 1 338 -6.09101 0.30185 -5.92765 0.08921 1 339 -6.04036 0.25896 -5.83325 0.01747 1 340 -5.92830 0.09007 -5.81303 0.01187 No gap Forces in eV/Ang: 0 O -0.00004 -0.03485 -0.30223 1 O -0.00002 -0.01160 0.44355 2 O -0.46907 0.00160 -0.67284 3 O 0.46911 0.00176 -0.67273 4 O -0.00587 0.12695 -0.08789 5 O -0.00256 -0.02076 0.22131 6 O 0.01005 -0.00797 -0.07073 7 O -0.01070 -0.00786 -0.07251 8 O -0.01985 -0.13539 0.91257 9 O -0.00818 -0.07421 0.08328 10 O -0.07144 0.09962 -0.02060 11 O 0.07311 0.11002 -0.01701 12 O 0.03174 0.26651 -0.18096 13 O -0.04056 0.04104 0.00980 14 O -0.00040 0.01687 -0.32930 15 O 0.00077 0.02517 0.40094 16 O -0.45664 -0.00967 -0.67534 17 O 0.45690 -0.00954 -0.67522 18 O 0.00020 0.14956 0.13957 19 O 0.00315 -0.14337 0.25966 20 O -0.03709 0.00809 -0.06045 21 O 0.03527 0.00712 -0.06371 22 O -0.02201 -0.11870 0.05164 23 O 0.00468 0.25064 -0.01918 24 O 0.12441 0.10999 0.01521 25 O -0.11881 0.10327 0.01152 26 O -0.00581 -0.27604 -0.46180 27 O -0.06997 0.18351 -0.06208 28 O 0.13791 0.19018 -0.03767 29 O -0.00020 0.00303 -0.34209 30 O 0.00069 -0.01094 0.37352 31 O -0.48168 0.01016 -0.67192 32 O 0.48141 0.01009 -0.67176 33 O 0.00338 0.24937 -0.05789 34 O 0.00044 0.06081 0.54404 35 O -0.02587 -0.03073 -0.09131 36 O 0.02524 -0.02988 -0.09299 37 O 0.00941 0.32428 0.03282 38 O -0.00027 0.18652 0.20558 39 O 0.14396 -0.15701 0.00484 40 O -0.16835 -0.16050 0.00488 41 O -0.16120 0.27874 0.06950 42 O 0.15219 0.32820 0.09409 43 O 0.00012 0.00365 1.62169 44 O -0.00002 0.00291 1.61317 45 O 0.00013 0.00765 1.65645 46 Ru 0.00019 -0.01450 1.64799 47 Ru -0.00021 0.02045 -2.53193 48 Ru 0.00077 -0.04052 0.40413 49 Ru 0.00110 0.02978 -0.42063 50 Ru 0.01504 0.22335 -0.48158 51 Ru 0.00311 0.05077 -0.00200 52 Ru -0.03859 -0.22739 -0.12410 53 Ru 0.01048 0.55029 0.48869 54 Ru -0.00010 0.00372 1.64211 55 Ru -0.00075 -0.01937 -2.49481 56 Ru -0.00229 -0.08409 0.45757 57 Ru 0.00159 0.06787 -0.37593 58 Ru -0.02497 -0.28298 -0.12643 59 Ru 0.00208 -0.67571 -0.07814 60 Ru -0.05063 -0.31310 0.02729 61 Ru -0.00001 0.00869 1.65013 62 Ru -0.00028 -0.00451 -2.51373 63 Ru -0.00246 0.03589 0.50420 64 Ru 0.00096 -0.08259 -0.27156 65 Ru -0.00782 0.01368 0.19494 66 Ru 0.01872 0.03724 -0.13891 67 Ru 0.01243 -0.51879 -0.49768 68 O 0.01173 0.00490 -0.06756 69 O 0.01383 -0.03975 0.06961 70 Ni -0.01116 -0.07292 0.00640 71 Ni -0.01866 -0.22535 0.14116 72 O 0.06003 0.09310 0.00716 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196891 -0.022799 20.165014 ( 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 -0.002063 0.017386 23.352729 ( 0.0000, 0.0000, 0.0000) 9 O 3.198165 -0.014092 22.783269 ( 0.0000, 0.0000, 0.0000) 10 O 1.260698 1.519239 21.385840 ( 0.0000, 0.0000, 0.0000) 11 O 5.132798 1.519221 21.384379 ( 0.0000, 0.0000, 0.0000) 12 O 0.001185 0.091046 25.726524 ( 0.0000, 0.0000, 0.0000) 13 O 4.407024 1.617073 24.685263 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196662 3.102682 20.172112 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004659 2.981756 23.264896 ( 0.0000, 0.0000, 0.0000) 23 O 3.197868 3.108485 22.713795 ( 0.0000, 0.0000, 0.0000) 24 O 1.240270 4.645596 21.425650 ( 0.0000, 0.0000, 0.0000) 25 O 5.153030 4.645517 21.424110 ( 0.0000, 0.0000, 0.0000) 26 O -0.003182 3.126585 25.811545 ( 0.0000, 0.0000, 0.0000) 27 O 4.438511 4.694512 24.742313 ( 0.0000, 0.0000, 0.0000) 28 O 1.951412 4.692461 24.732060 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195926 6.213027 20.180599 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004864 6.259230 23.447056 ( 0.0000, 0.0000, 0.0000) 38 O 3.197361 6.214698 22.578486 ( 0.0000, 0.0000, 0.0000) 39 O 1.231023 7.753238 21.428731 ( 0.0000, 0.0000, 0.0000) 40 O 5.161224 7.753376 21.426438 ( 0.0000, 0.0000, 0.0000) 41 O 4.440922 7.776158 24.777341 ( 0.0000, 0.0000, 0.0000) 42 O 1.951903 7.773789 24.772092 ( 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 -0.001290 -0.025831 21.394390 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196703 1.537624 21.485069 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195659 -0.000006 24.944394 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002093 1.671372 24.661744 ( 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 -0.000981 3.082677 21.398303 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196712 4.627927 21.452532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194504 3.207427 24.998677 ( 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 -0.001507 6.189919 21.456704 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196208 7.799964 21.464813 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001028 7.860313 24.620532 ( 0.0000, 0.0000, 0.0000) 68 O 3.188652 3.078736 26.673668 ( 0.0000, 0.0000, 0.0000) 69 O 3.179651 0.104680 26.634480 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196475 6.218759 24.516835 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002712 4.646902 24.607602 ( 0.0000, 0.0000, 1.1000) 72 O 1.984199 1.616801 24.677425 ( 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 17:54:12 -1.67 +inf -521.852916 4 1 +1.3732 iter: 2 17:55:10 -1.53 -1.79 -569.308775 37 1 -0.0295 iter: 3 17:56:08 -1.88 -1.31 -516.732912 3 1 +1.5956 iter: 4 17:57:06 -2.59 -2.55 -516.710846 3 1 +1.8744 iter: 5 17:58:04 -3.13 -2.63 -516.713586 2 1 +2.3569 iter: 6 17:59:02 -3.70 -2.76 -516.684976 3 1 +2.3300 iter: 7 18:00:00 -3.83 -2.87 -516.725365 2 1 +2.7788 iter: 8 18:00:58 -3.52 -2.93 -516.751051 3 1 +3.3379 iter: 9 18:01:56 -4.03 -3.02 -516.757283 2 1 +3.2696 iter: 10 18:02:53 -4.15 -3.04 -516.762932 2 1 +3.2724 iter: 11 18:03:50 -4.29 -3.07 -516.764747 2 1 +3.2515 iter: 12 18:04:48 -4.27 -3.14 -516.771558 2 1 +3.1926 iter: 13 18:05:46 -4.03 -3.20 -516.777490 2 1 +3.0716 iter: 14 18:06:43 -4.55 -3.25 -516.781738 2 1 +3.0346 iter: 15 18:07:41 -4.88 -3.18 -516.778206 2 1 +3.0059 iter: 16 18:08:38 -4.76 -3.31 -516.778474 2 1 +2.9589 iter: 17 18:09:36 -4.77 -3.45 -516.780478 2 1 +2.8797 iter: 18 18:10:34 -4.60 -3.49 -516.786136 2 1 +2.6978 iter: 19 18:11:31 -5.16 -3.44 -516.786749 2 1 +2.6906 iter: 20 18:12:29 -5.20 -3.43 -516.787710 2 1 +2.6639 iter: 21 18:13:26 -5.30 -3.40 -516.787517 2 1 +2.6551 iter: 22 18:14:24 -5.34 -3.37 -516.787384 2 1 +2.6394 iter: 23 18:15:22 -5.02 -3.39 -516.789400 2 1 +2.6510 iter: 24 18:16:19 -5.13 -3.35 -516.786525 2 1 +2.6461 iter: 25 18:17:17 -5.49 -3.60 -516.786460 2 1 +2.6424 iter: 26 18:18:15 -5.64 -3.64 -516.786322 2 1 +2.6363 iter: 27 18:19:12 -5.82 -3.70 -516.786240 2 1 +2.6310 iter: 28 18:20:10 -6.14 -3.74 -516.786522 2 1 +2.6401 iter: 29 18:21:08 -5.87 -3.69 -516.785941 2 1 +2.6353 iter: 30 18:22:05 -5.95 -3.88 -516.785881 2 1 +2.6380 iter: 31 18:23:02 -6.19 -3.91 -516.785845 2 1 +2.6388 iter: 32 18:24:00 -6.58 -3.91 -516.785998 2 1 +2.6444 iter: 33 18:24:58 -6.51 -3.86 -516.785809 2 1 +2.6440 iter: 34 18:25:55 -6.59 -3.97 -516.785793 2 1 +2.6455 iter: 35 18:26:53 -6.59 -3.98 -516.785751 2 1 +2.6457 iter: 36 18:27:50 -6.49 -3.99 -516.785968 2 1 +2.6555 iter: 37 18:28:49 -6.37 -3.86 -516.785708 2 1 +2.6510 iter: 38 18:29:46 -6.37 -4.04 -516.785696 2 1 +2.6532 Converged after 38 iterations. Dipole moment: (-55.417441, -56.399963, -0.230371) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.650569) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010063) 1 O ( 0.000000, 0.000000, 0.027782) 2 O ( 0.000000, 0.000000, -0.024343) 3 O ( 0.000000, 0.000000, -0.024336) 4 O ( 0.000000, 0.000000, -0.023700) 5 O ( 0.000000, 0.000000, 0.012977) 6 O ( 0.000000, 0.000000, -0.000174) 7 O ( 0.000000, 0.000000, -0.000228) 8 O ( 0.000000, 0.000000, -0.033532) 9 O ( 0.000000, 0.000000, -0.020095) 10 O ( 0.000000, 0.000000, -0.001366) 11 O ( 0.000000, 0.000000, -0.001450) 12 O ( 0.000000, 0.000000, 0.086561) 13 O ( 0.000000, 0.000000, 0.012760) 14 O ( 0.000000, 0.000000, -0.016183) 15 O ( 0.000000, 0.000000, 0.025979) 16 O ( 0.000000, 0.000000, -0.026435) 17 O ( 0.000000, 0.000000, -0.026421) 18 O ( 0.000000, 0.000000, -0.012886) 19 O ( 0.000000, 0.000000, 0.005060) 20 O ( 0.000000, 0.000000, -0.001074) 21 O ( 0.000000, 0.000000, -0.001088) 22 O ( 0.000000, 0.000000, -0.049553) 23 O ( 0.000000, 0.000000, -0.014469) 24 O ( 0.000000, 0.000000, 0.002799) 25 O ( 0.000000, 0.000000, 0.002666) 26 O ( 0.000000, 0.000000, 0.225198) 27 O ( 0.000000, 0.000000, 0.037856) 28 O ( 0.000000, 0.000000, 0.037448) 29 O ( 0.000000, 0.000000, -0.020571) 30 O ( 0.000000, 0.000000, 0.022166) 31 O ( 0.000000, 0.000000, -0.024442) 32 O ( 0.000000, 0.000000, -0.024472) 33 O ( 0.000000, 0.000000, -0.009482) 34 O ( 0.000000, 0.000000, 0.005354) 35 O ( 0.000000, 0.000000, -0.000321) 36 O ( 0.000000, 0.000000, -0.000339) 37 O ( 0.000000, 0.000000, 0.003311) 38 O ( 0.000000, 0.000000, 0.025612) 39 O ( 0.000000, 0.000000, -0.004428) 40 O ( 0.000000, 0.000000, -0.004481) 41 O ( 0.000000, 0.000000, 0.030652) 42 O ( 0.000000, 0.000000, 0.030694) 43 O ( 0.000000, 0.000000, 0.162794) 44 O ( 0.000000, 0.000000, 0.161890) 45 O ( 0.000000, 0.000000, 0.159418) 46 Ru ( 0.000000, 0.000000, -0.312042) 47 Ru ( 0.000000, 0.000000, 0.668439) 48 Ru ( 0.000000, 0.000000, -0.069731) 49 Ru ( 0.000000, 0.000000, 0.088016) 50 Ru ( 0.000000, 0.000000, -0.132830) 51 Ru ( 0.000000, 0.000000, -0.033277) 52 Ru ( 0.000000, 0.000000, -0.031086) 53 Ru ( 0.000000, 0.000000, 0.859963) 54 Ru ( 0.000000, 0.000000, -0.384192) 55 Ru ( 0.000000, 0.000000, 0.635184) 56 Ru ( 0.000000, 0.000000, -0.084416) 57 Ru ( 0.000000, 0.000000, 0.043153) 58 Ru ( 0.000000, 0.000000, -0.134856) 59 Ru ( 0.000000, 0.000000, -0.188583) 60 Ru ( 0.000000, 0.000000, -0.005712) 61 Ru ( 0.000000, 0.000000, -0.375297) 62 Ru ( 0.000000, 0.000000, 0.638639) 63 Ru ( 0.000000, 0.000000, -0.067010) 64 Ru ( 0.000000, 0.000000, 0.024821) 65 Ru ( 0.000000, 0.000000, 0.096079) 66 Ru ( 0.000000, 0.000000, -0.258096) 67 Ru ( 0.000000, 0.000000, -0.155816) 68 O ( 0.000000, 0.000000, -0.020145) 69 O ( 0.000000, 0.000000, -0.026770) 70 Ni ( 0.000000, 0.000000, 1.111332) 71 Ni ( 0.000000, 0.000000, -0.272881) 72 O ( 0.000000, 0.000000, 0.013245) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.825467 Potential: -542.874133 External: +0.000000 XC: -383.031604 Entropy (-ST): -0.312815 Local: +23.450982 -------------------------- Free energy: -516.942103 Extrapolated: -516.785696 Dipole-layer corrected work functions: 5.628890, 6.327817 eV Spin contamination: 3.312202 electrons Fermi level: -5.97835 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14548 0.32195 -5.95762 0.13259 0 338 -6.04471 0.26346 -5.92453 0.08472 0 339 -6.04139 0.25971 -5.85915 0.02813 0 340 -5.99446 0.19328 -5.83849 0.01916 1 337 -6.13466 0.31932 -6.00649 0.21236 1 338 -6.09098 0.30162 -5.92916 0.09071 1 339 -6.03716 0.25476 -5.83438 0.01773 1 340 -5.93174 0.09415 -5.80829 0.01075 No gap Forces in eV/Ang: 0 O -0.00020 -0.03996 -0.30680 1 O 0.00024 -0.01363 0.44178 2 O -0.46233 0.00262 -0.67101 3 O 0.46236 0.00263 -0.67097 4 O 0.00077 0.01248 0.01308 5 O -0.00024 -0.01610 0.11913 6 O 0.01853 -0.00863 -0.06215 7 O -0.01906 -0.00868 -0.06389 8 O 0.00395 0.01967 -0.05801 9 O -0.00079 0.00515 -0.02457 10 O 0.00367 0.01364 0.00659 11 O -0.00301 0.01016 0.00817 12 O -0.01200 -0.04550 0.03644 13 O 0.02783 -0.03085 -0.00067 14 O -0.00027 0.02345 -0.33205 15 O 0.00045 0.03007 0.40363 16 O -0.45169 -0.01105 -0.67349 17 O 0.45188 -0.01099 -0.67345 18 O -0.00251 -0.03782 0.04130 19 O 0.00057 -0.14524 0.20885 20 O -0.03168 0.01123 -0.06158 21 O 0.03043 0.01054 -0.06446 22 O 0.00279 -0.01751 0.02787 23 O 0.00024 -0.02837 -0.01298 24 O -0.00776 0.01696 -0.01644 25 O 0.00359 0.01804 -0.01614 26 O -0.00432 0.01759 0.00627 27 O -0.04178 0.01815 0.00937 28 O 0.03111 0.01304 -0.01426 29 O -0.00002 0.00310 -0.33763 30 O 0.00071 -0.01640 0.36384 31 O -0.47505 0.01099 -0.66935 32 O 0.47497 0.01098 -0.66920 33 O 0.00172 -0.01514 0.01532 34 O -0.00039 0.05945 0.57413 35 O -0.03300 -0.03047 -0.08415 36 O 0.03202 -0.02979 -0.08649 37 O -0.00683 -0.07641 0.05884 38 O -0.00071 -0.02464 -0.00755 39 O -0.00674 0.00829 0.00824 40 O 0.01042 0.01065 0.00516 41 O -0.02280 -0.01998 0.01797 42 O 0.01798 -0.03805 0.01571 43 O 0.00011 0.00551 1.63447 44 O 0.00005 0.00414 1.63171 45 O 0.00003 0.00199 1.66971 46 Ru 0.00012 -0.01566 1.63858 47 Ru -0.00023 0.01515 -2.53231 48 Ru -0.00079 -0.01436 0.39388 49 Ru 0.00088 0.03679 -0.42291 50 Ru 0.00278 0.03264 -0.05530 51 Ru 0.00073 0.01632 0.00262 52 Ru -0.00994 -0.02016 0.00505 53 Ru 0.00167 0.04473 0.08320 54 Ru -0.00001 -0.00190 1.62351 55 Ru -0.00062 -0.01063 -2.48995 56 Ru -0.00121 -0.07276 0.42239 57 Ru 0.00163 0.09085 -0.37676 58 Ru -0.00458 -0.03359 -0.02930 59 Ru 0.00082 -0.06930 -0.00549 60 Ru -0.00559 -0.03040 0.02131 61 Ru -0.00004 0.01383 1.63318 62 Ru -0.00037 -0.00904 -2.50831 63 Ru -0.00267 0.03954 0.51126 64 Ru 0.00116 -0.11158 -0.26078 65 Ru -0.00239 0.02136 0.02531 66 Ru 0.00159 0.01302 -0.00674 67 Ru -0.00023 -0.02503 -0.06151 68 O -0.00272 0.01575 0.01805 69 O -0.00090 0.04549 -0.00129 70 Ni -0.00234 0.02075 0.00704 71 Ni -0.00381 -0.03495 -0.08902 72 O -0.02951 -0.00902 0.00285 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196903 -0.022823 20.165122 ( 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 -0.002021 0.017483 23.352495 ( 0.0000, 0.0000, 0.0000) 9 O 3.198177 -0.013761 22.783424 ( 0.0000, 0.0000, 0.0000) 10 O 1.260683 1.519353 21.386065 ( 0.0000, 0.0000, 0.0000) 11 O 5.132815 1.519321 21.384630 ( 0.0000, 0.0000, 0.0000) 12 O 0.000951 0.090767 25.727778 ( 0.0000, 0.0000, 0.0000) 13 O 4.407323 1.617036 24.685318 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196617 3.102441 20.172461 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004589 2.981845 23.265171 ( 0.0000, 0.0000, 0.0000) 23 O 3.197855 3.108304 22.713434 ( 0.0000, 0.0000, 0.0000) 24 O 1.240216 4.645837 21.425453 ( 0.0000, 0.0000, 0.0000) 25 O 5.153040 4.645753 21.423921 ( 0.0000, 0.0000, 0.0000) 26 O -0.003256 3.127039 25.811327 ( 0.0000, 0.0000, 0.0000) 27 O 4.437954 4.694966 24.742548 ( 0.0000, 0.0000, 0.0000) 28 O 1.951844 4.692779 24.731892 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195938 6.212950 20.180869 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004966 6.258803 23.447533 ( 0.0000, 0.0000, 0.0000) 38 O 3.197341 6.214696 22.578539 ( 0.0000, 0.0000, 0.0000) 39 O 1.230964 7.753373 21.428862 ( 0.0000, 0.0000, 0.0000) 40 O 5.161287 7.753532 21.426517 ( 0.0000, 0.0000, 0.0000) 41 O 4.440627 7.775963 24.777766 ( 0.0000, 0.0000, 0.0000) 42 O 1.952129 7.773431 24.772509 ( 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 -0.001277 -0.025458 21.393786 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196709 1.537800 21.485129 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195557 -0.000114 24.944660 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002092 1.671860 24.662744 ( 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 -0.001019 3.082375 21.398154 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196715 4.627470 21.452585 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194444 3.207341 24.999055 ( 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 -0.001542 6.190280 21.456957 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196209 7.800315 21.465010 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001060 7.860496 24.620315 ( 0.0000, 0.0000, 0.0000) 68 O 3.188596 3.079269 26.674037 ( 0.0000, 0.0000, 0.0000) 69 O 3.179642 0.105584 26.634430 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196445 6.219089 24.516980 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002761 4.646473 24.606032 ( 0.0000, 0.0000, 1.1000) 72 O 1.983857 1.616857 24.677567 ( 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 18:32:17 -3.52 +inf -517.529473 3 1 +2.9421 iter: 2 18:33:14 -2.41 -2.13 -526.177203 3 1 +0.9866 iter: 3 18:34:12 -2.66 -1.63 -516.796630 3 1 +2.6876 iter: 4 18:35:10 -3.45 -2.96 -516.791554 3 1 +2.6917 iter: 5 18:36:07 -3.65 -3.21 -516.786090 2 1 +2.7181 iter: 6 18:37:05 -4.49 -3.56 -516.786109 2 1 +2.7082 iter: 7 18:38:03 -4.55 -3.68 -516.785956 3 1 +2.7167 iter: 8 18:39:01 -5.41 -3.63 -516.785247 2 1 +2.7089 iter: 9 18:39:58 -5.62 -3.91 -516.785270 2 1 +2.7018 iter: 10 18:40:56 -5.67 -4.02 -516.785653 2 1 +2.6858 iter: 11 18:41:54 -5.99 -4.13 -516.785744 2 1 +2.6791 iter: 12 18:42:52 -6.41 -4.23 -516.785865 2 1 +2.6763 Converged after 12 iterations. Dipole moment: (-55.396277, -56.466180, -0.229864) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.679354) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009688) 1 O ( 0.000000, 0.000000, 0.027849) 2 O ( 0.000000, 0.000000, -0.023794) 3 O ( 0.000000, 0.000000, -0.023786) 4 O ( 0.000000, 0.000000, -0.023720) 5 O ( 0.000000, 0.000000, 0.012787) 6 O ( 0.000000, 0.000000, -0.000167) 7 O ( 0.000000, 0.000000, -0.000221) 8 O ( 0.000000, 0.000000, -0.033500) 9 O ( 0.000000, 0.000000, -0.019745) 10 O ( 0.000000, 0.000000, -0.001439) 11 O ( 0.000000, 0.000000, -0.001518) 12 O ( 0.000000, 0.000000, 0.084612) 13 O ( 0.000000, 0.000000, 0.012698) 14 O ( 0.000000, 0.000000, -0.015904) 15 O ( 0.000000, 0.000000, 0.026036) 16 O ( 0.000000, 0.000000, -0.025882) 17 O ( 0.000000, 0.000000, -0.025868) 18 O ( 0.000000, 0.000000, -0.012958) 19 O ( 0.000000, 0.000000, 0.004807) 20 O ( 0.000000, 0.000000, -0.001059) 21 O ( 0.000000, 0.000000, -0.001073) 22 O ( 0.000000, 0.000000, -0.047614) 23 O ( 0.000000, 0.000000, -0.014272) 24 O ( 0.000000, 0.000000, 0.002635) 25 O ( 0.000000, 0.000000, 0.002506) 26 O ( 0.000000, 0.000000, 0.225240) 27 O ( 0.000000, 0.000000, 0.038257) 28 O ( 0.000000, 0.000000, 0.037817) 29 O ( 0.000000, 0.000000, -0.020181) 30 O ( 0.000000, 0.000000, 0.022195) 31 O ( 0.000000, 0.000000, -0.023855) 32 O ( 0.000000, 0.000000, -0.023885) 33 O ( 0.000000, 0.000000, -0.009532) 34 O ( 0.000000, 0.000000, 0.005002) 35 O ( 0.000000, 0.000000, -0.000314) 36 O ( 0.000000, 0.000000, -0.000332) 37 O ( 0.000000, 0.000000, 0.003131) 38 O ( 0.000000, 0.000000, 0.025637) 39 O ( 0.000000, 0.000000, -0.004384) 40 O ( 0.000000, 0.000000, -0.004431) 41 O ( 0.000000, 0.000000, 0.031029) 42 O ( 0.000000, 0.000000, 0.031065) 43 O ( 0.000000, 0.000000, 0.162846) 44 O ( 0.000000, 0.000000, 0.161784) 45 O ( 0.000000, 0.000000, 0.159148) 46 Ru ( 0.000000, 0.000000, -0.304521) 47 Ru ( 0.000000, 0.000000, 0.666270) 48 Ru ( 0.000000, 0.000000, -0.070080) 49 Ru ( 0.000000, 0.000000, 0.086257) 50 Ru ( 0.000000, 0.000000, -0.132318) 51 Ru ( 0.000000, 0.000000, -0.031710) 52 Ru ( 0.000000, 0.000000, -0.032379) 53 Ru ( 0.000000, 0.000000, 0.857635) 54 Ru ( 0.000000, 0.000000, -0.377739) 55 Ru ( 0.000000, 0.000000, 0.632564) 56 Ru ( 0.000000, 0.000000, -0.083699) 57 Ru ( 0.000000, 0.000000, 0.042824) 58 Ru ( 0.000000, 0.000000, -0.134521) 59 Ru ( 0.000000, 0.000000, -0.189515) 60 Ru ( 0.000000, 0.000000, -0.007478) 61 Ru ( 0.000000, 0.000000, -0.367556) 62 Ru ( 0.000000, 0.000000, 0.636946) 63 Ru ( 0.000000, 0.000000, -0.067221) 64 Ru ( 0.000000, 0.000000, 0.024522) 65 Ru ( 0.000000, 0.000000, 0.092651) 66 Ru ( 0.000000, 0.000000, -0.254412) 67 Ru ( 0.000000, 0.000000, -0.157989) 68 O ( 0.000000, 0.000000, -0.020899) 69 O ( 0.000000, 0.000000, -0.027466) 70 Ni ( 0.000000, 0.000000, 1.113768) 71 Ni ( 0.000000, 0.000000, -0.257602) 72 O ( 0.000000, 0.000000, 0.013179) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.294546 Potential: -542.398417 External: +0.000000 XC: -382.963346 Entropy (-ST): -0.313090 Local: +23.437898 -------------------------- Free energy: -516.942410 Extrapolated: -516.785865 Dipole-layer corrected work functions: 5.631243, 6.328632 eV Spin contamination: 3.266471 electrons Fermi level: -5.97994 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14822 0.32220 -5.95695 0.12901 0 338 -6.04680 0.26401 -5.92651 0.08522 0 339 -6.04557 0.26266 -5.85984 0.02768 0 340 -5.99541 0.19225 -5.83823 0.01850 1 337 -6.13713 0.31956 -6.00711 0.21088 1 338 -6.09284 0.30178 -5.93053 0.09042 1 339 -6.03968 0.25587 -5.83412 0.01712 1 340 -5.93210 0.09251 -5.81019 0.01082 No gap Forces in eV/Ang: 0 O -0.00028 -0.03899 -0.30544 1 O 0.00027 -0.01388 0.44807 2 O -0.47057 0.00213 -0.67273 3 O 0.47062 0.00216 -0.67268 4 O 0.00045 0.02724 0.00443 5 O -0.00046 -0.01929 0.14851 6 O 0.01618 -0.00810 -0.06351 7 O -0.01671 -0.00803 -0.06523 8 O 0.00308 -0.01934 0.05589 9 O -0.00139 0.00358 -0.02025 10 O -0.02019 0.02495 0.00778 11 O 0.02043 0.02574 0.00918 12 O -0.00979 0.01086 0.00626 13 O 0.02264 -0.00168 -0.00788 14 O -0.00026 0.02070 -0.32993 15 O 0.00050 0.03098 0.41317 16 O -0.46140 -0.01042 -0.67473 17 O 0.46160 -0.01035 -0.67468 18 O -0.00281 -0.00621 0.07996 19 O 0.00095 -0.14185 0.22071 20 O -0.03304 0.01153 -0.05975 21 O 0.03171 0.01079 -0.06246 22 O 0.00218 -0.00907 0.05987 23 O 0.00051 0.01592 -0.03287 24 O 0.01449 0.03166 -0.01280 25 O -0.01810 0.02996 -0.01331 26 O -0.00579 -0.01324 -0.05733 27 O -0.01011 0.02703 0.00990 28 O 0.00835 0.01718 -0.01382 29 O -0.00005 0.00601 -0.33668 30 O 0.00073 -0.01727 0.37005 31 O -0.48409 0.01078 -0.67113 32 O 0.48399 0.01075 -0.67099 33 O 0.00225 0.04323 -0.01161 34 O -0.00029 0.05829 0.56290 35 O -0.03204 -0.03038 -0.08604 36 O 0.03111 -0.02977 -0.08837 37 O -0.00463 -0.00842 0.06440 38 O -0.00071 0.01669 0.02270 39 O 0.01120 -0.01681 0.00626 40 O -0.01298 -0.01666 0.00355 41 O -0.02114 0.04176 0.02781 42 O 0.01299 0.03032 0.02633 43 O 0.00014 0.00490 1.60547 44 O 0.00004 0.00490 1.60209 45 O 0.00006 0.00177 1.63961 46 Ru 0.00011 -0.01448 1.64938 47 Ru -0.00025 0.01494 -2.53494 48 Ru -0.00081 -0.01480 0.38596 49 Ru 0.00101 0.03723 -0.43623 50 Ru 0.00084 0.01550 -0.04107 51 Ru -0.00024 0.00111 0.00134 52 Ru -0.00335 -0.01519 -0.00987 53 Ru -0.00147 0.03443 0.03861 54 Ru -0.00003 -0.00167 1.63889 55 Ru -0.00062 -0.01178 -2.49131 56 Ru -0.00158 -0.07136 0.41739 57 Ru 0.00191 0.09134 -0.37491 58 Ru -0.00088 -0.01121 -0.00081 59 Ru -0.00153 -0.03570 -0.01518 60 Ru -0.00539 -0.01007 0.00625 61 Ru -0.00005 0.01256 1.64891 62 Ru -0.00036 -0.00772 -2.51132 63 Ru -0.00274 0.03888 0.50967 64 Ru 0.00108 -0.11162 -0.26317 65 Ru -0.00126 0.00312 0.01259 66 Ru 0.00100 0.00571 -0.00766 67 Ru -0.00276 -0.05362 0.00671 68 O -0.00072 0.01497 0.01942 69 O 0.00005 0.04460 0.00851 70 Ni -0.00307 0.00003 0.02600 71 Ni -0.00532 -0.00445 -0.02678 72 O -0.02256 0.03010 -0.00538 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196941 -0.022192 20.165471 ( 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 -0.001827 0.017292 23.353406 ( 0.0000, 0.0000, 0.0000) 9 O 3.198161 -0.012973 22.783218 ( 0.0000, 0.0000, 0.0000) 10 O 1.260139 1.520299 21.386739 ( 0.0000, 0.0000, 0.0000) 11 O 5.133371 1.520245 21.385402 ( 0.0000, 0.0000, 0.0000) 12 O 0.000167 0.090228 25.730728 ( 0.0000, 0.0000, 0.0000) 13 O 4.408639 1.616820 24.685269 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196439 3.101618 20.175327 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004364 2.981751 23.267361 ( 0.0000, 0.0000, 0.0000) 23 O 3.197844 3.108240 22.711758 ( 0.0000, 0.0000, 0.0000) 24 O 1.240479 4.647189 21.424652 ( 0.0000, 0.0000, 0.0000) 25 O 5.152574 4.647055 21.423128 ( 0.0000, 0.0000, 0.0000) 26 O -0.003591 3.127738 25.809406 ( 0.0000, 0.0000, 0.0000) 27 O 4.436272 4.696722 24.743345 ( 0.0000, 0.0000, 0.0000) 28 O 1.953167 4.693959 24.731108 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196026 6.213783 20.181224 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005329 6.257375 23.450398 ( 0.0000, 0.0000, 0.0000) 38 O 3.197278 6.215040 22.579166 ( 0.0000, 0.0000, 0.0000) 39 O 1.231088 7.753247 21.429336 ( 0.0000, 0.0000, 0.0000) 40 O 5.161139 7.753465 21.426796 ( 0.0000, 0.0000, 0.0000) 41 O 4.439338 7.776525 24.779435 ( 0.0000, 0.0000, 0.0000) 42 O 1.953034 7.773297 24.774124 ( 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 -0.001212 -0.024112 21.391256 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196722 1.538225 21.485318 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195214 -0.000897 24.945050 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002124 1.673759 24.666168 ( 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 -0.001144 3.081288 21.397700 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196687 4.625333 21.452391 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194165 3.206761 25.000042 ( 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 -0.001656 6.191208 21.457935 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196250 7.801276 21.465230 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001203 7.859479 24.619634 ( 0.0000, 0.0000, 0.0000) 68 O 3.188442 3.080830 26.675422 ( 0.0000, 0.0000, 0.0000) 69 O 3.179597 0.108862 26.634450 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196300 6.219886 24.517961 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003017 4.645270 24.601677 ( 0.0000, 0.0000, 1.1000) 72 O 1.982437 1.617702 24.677796 ( 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 18:45:22 -3.24 +inf -517.002429 3 1 +2.3682 iter: 2 18:46:20 -2.99 -2.45 -518.472808 3 1 +3.0074 iter: 3 18:47:18 -3.22 -1.93 -516.787751 3 1 +2.6306 iter: 4 18:48:15 -4.13 -3.27 -516.786149 2 1 +2.6652 iter: 5 18:49:13 -4.55 -3.41 -516.785943 2 1 +2.7016 iter: 6 18:50:10 -4.89 -3.61 -516.785187 2 1 +2.7035 iter: 7 18:51:08 -5.30 -3.82 -516.785271 2 1 +2.6968 iter: 8 18:52:05 -5.64 -3.88 -516.785621 2 1 +2.6809 iter: 9 18:53:03 -6.12 -3.86 -516.785500 2 1 +2.6819 iter: 10 18:54:00 -6.38 -3.98 -516.785576 2 1 +2.6775 iter: 11 18:54:59 -6.40 -4.05 -516.785721 2 1 +2.6694 Converged after 11 iterations. Dipole moment: (-55.315947, -56.682541, -0.228805) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.673747) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009812) 1 O ( 0.000000, 0.000000, 0.028020) 2 O ( 0.000000, 0.000000, -0.023631) 3 O ( 0.000000, 0.000000, -0.023619) 4 O ( 0.000000, 0.000000, -0.023635) 5 O ( 0.000000, 0.000000, 0.012601) 6 O ( 0.000000, 0.000000, -0.000216) 7 O ( 0.000000, 0.000000, -0.000272) 8 O ( 0.000000, 0.000000, -0.033825) 9 O ( 0.000000, 0.000000, -0.020025) 10 O ( 0.000000, 0.000000, -0.001332) 11 O ( 0.000000, 0.000000, -0.001407) 12 O ( 0.000000, 0.000000, 0.086763) 13 O ( 0.000000, 0.000000, 0.013077) 14 O ( 0.000000, 0.000000, -0.015794) 15 O ( 0.000000, 0.000000, 0.026038) 16 O ( 0.000000, 0.000000, -0.025646) 17 O ( 0.000000, 0.000000, -0.025630) 18 O ( 0.000000, 0.000000, -0.012670) 19 O ( 0.000000, 0.000000, 0.004653) 20 O ( 0.000000, 0.000000, -0.001086) 21 O ( 0.000000, 0.000000, -0.001097) 22 O ( 0.000000, 0.000000, -0.049821) 23 O ( 0.000000, 0.000000, -0.014300) 24 O ( 0.000000, 0.000000, 0.002763) 25 O ( 0.000000, 0.000000, 0.002639) 26 O ( 0.000000, 0.000000, 0.224822) 27 O ( 0.000000, 0.000000, 0.036775) 28 O ( 0.000000, 0.000000, 0.036268) 29 O ( 0.000000, 0.000000, -0.020150) 30 O ( 0.000000, 0.000000, 0.022194) 31 O ( 0.000000, 0.000000, -0.023737) 32 O ( 0.000000, 0.000000, -0.023769) 33 O ( 0.000000, 0.000000, -0.009452) 34 O ( 0.000000, 0.000000, 0.005152) 35 O ( 0.000000, 0.000000, -0.000279) 36 O ( 0.000000, 0.000000, -0.000297) 37 O ( 0.000000, 0.000000, 0.003165) 38 O ( 0.000000, 0.000000, 0.025720) 39 O ( 0.000000, 0.000000, -0.004285) 40 O ( 0.000000, 0.000000, -0.004336) 41 O ( 0.000000, 0.000000, 0.030068) 42 O ( 0.000000, 0.000000, 0.030074) 43 O ( 0.000000, 0.000000, 0.162296) 44 O ( 0.000000, 0.000000, 0.161189) 45 O ( 0.000000, 0.000000, 0.158917) 46 Ru ( 0.000000, 0.000000, -0.303637) 47 Ru ( 0.000000, 0.000000, 0.666004) 48 Ru ( 0.000000, 0.000000, -0.069014) 49 Ru ( 0.000000, 0.000000, 0.084750) 50 Ru ( 0.000000, 0.000000, -0.128706) 51 Ru ( 0.000000, 0.000000, -0.032086) 52 Ru ( 0.000000, 0.000000, -0.029890) 53 Ru ( 0.000000, 0.000000, 0.867569) 54 Ru ( 0.000000, 0.000000, -0.372627) 55 Ru ( 0.000000, 0.000000, 0.630089) 56 Ru ( 0.000000, 0.000000, -0.083460) 57 Ru ( 0.000000, 0.000000, 0.043069) 58 Ru ( 0.000000, 0.000000, -0.133777) 59 Ru ( 0.000000, 0.000000, -0.188535) 60 Ru ( 0.000000, 0.000000, -0.004542) 61 Ru ( 0.000000, 0.000000, -0.364766) 62 Ru ( 0.000000, 0.000000, 0.637502) 63 Ru ( 0.000000, 0.000000, -0.067405) 64 Ru ( 0.000000, 0.000000, 0.023155) 65 Ru ( 0.000000, 0.000000, 0.095899) 66 Ru ( 0.000000, 0.000000, -0.257441) 67 Ru ( 0.000000, 0.000000, -0.155691) 68 O ( 0.000000, 0.000000, -0.019672) 69 O ( 0.000000, 0.000000, -0.025773) 70 Ni ( 0.000000, 0.000000, 1.102889) 71 Ni ( 0.000000, 0.000000, -0.279568) 72 O ( 0.000000, 0.000000, 0.013527) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.390843 Potential: -542.480258 External: +0.000000 XC: -382.976423 Entropy (-ST): -0.314304 Local: +23.437269 -------------------------- Free energy: -516.942873 Extrapolated: -516.785721 Dipole-layer corrected work functions: 5.629399, 6.323574 eV Spin contamination: 3.268274 electrons Fermi level: -5.97649 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14460 0.32217 -5.95378 0.12946 0 338 -6.04321 0.26386 -5.92370 0.08604 0 339 -6.04082 0.26120 -5.85697 0.02797 0 340 -5.99203 0.19236 -5.83541 0.01873 1 337 -6.13317 0.31942 -6.00357 0.21073 1 338 -6.08903 0.30157 -5.92785 0.09145 1 339 -6.03584 0.25541 -5.83154 0.01740 1 340 -5.92963 0.09383 -5.80783 0.01105 No gap Forces in eV/Ang: 0 O -0.00035 -0.03870 -0.30186 1 O 0.00023 -0.01329 0.44498 2 O -0.46618 0.00171 -0.67142 3 O 0.46624 0.00175 -0.67137 4 O 0.00028 0.03659 0.00732 5 O -0.00021 -0.01146 0.15483 6 O 0.01495 -0.00708 -0.05767 7 O -0.01551 -0.00736 -0.05967 8 O 0.00585 -0.03539 0.05181 9 O -0.00371 0.01116 -0.01220 10 O -0.03286 0.03085 0.01151 11 O 0.03287 0.03219 0.01367 12 O -0.01301 -0.00229 0.03839 13 O 0.01296 0.00696 0.00605 14 O -0.00029 0.02202 -0.32520 15 O 0.00064 0.03020 0.41598 16 O -0.45598 -0.01027 -0.67374 17 O 0.45619 -0.01022 -0.67368 18 O -0.00375 -0.01714 0.12742 19 O 0.00021 -0.14010 0.22624 20 O -0.03462 0.01099 -0.05284 21 O 0.03332 0.01051 -0.05575 22 O 0.00000 0.02148 0.07432 23 O 0.00248 0.01579 -0.05252 24 O 0.01349 0.03673 -0.00926 25 O -0.01849 0.03388 -0.00919 26 O -0.00779 -0.01639 -0.01718 27 O -0.04086 0.05763 0.00705 28 O 0.03472 0.02656 -0.03058 29 O -0.00003 0.00791 -0.32951 30 O 0.00070 -0.01752 0.36193 31 O -0.47932 0.01112 -0.66974 32 O 0.47919 0.01109 -0.66960 33 O 0.00278 0.05393 -0.02184 34 O -0.00039 0.06486 0.56567 35 O -0.03343 -0.03122 -0.08330 36 O 0.03248 -0.03055 -0.08539 37 O -0.00583 -0.03114 0.08720 38 O -0.00053 0.03020 0.01624 39 O 0.00859 -0.01810 0.01579 40 O -0.01095 -0.01886 0.01158 41 O -0.04147 0.04961 0.03071 42 O 0.02416 0.02539 0.02892 43 O 0.00014 0.00613 1.62014 44 O 0.00003 0.00396 1.61694 45 O 0.00006 0.00132 1.65422 46 Ru 0.00009 -0.01524 1.65142 47 Ru -0.00030 0.01340 -2.53205 48 Ru -0.00075 -0.01361 0.38868 49 Ru 0.00132 0.04184 -0.43699 50 Ru 0.00008 -0.02824 0.06341 51 Ru -0.00052 -0.02463 0.00834 52 Ru 0.00914 0.00170 -0.01491 53 Ru -0.00430 -0.08803 -0.02333 54 Ru -0.00002 -0.00178 1.63871 55 Ru -0.00061 -0.01181 -2.48849 56 Ru -0.00211 -0.07407 0.41845 57 Ru 0.00200 0.09386 -0.36409 58 Ru 0.00251 0.03385 0.01928 59 Ru -0.00302 0.07088 0.01296 60 Ru -0.00202 0.02185 0.00668 61 Ru -0.00003 0.01319 1.64948 62 Ru -0.00030 -0.00636 -2.50925 63 Ru -0.00244 0.04497 0.52174 64 Ru 0.00104 -0.12111 -0.25820 65 Ru 0.00048 -0.02099 -0.01766 66 Ru -0.00022 -0.02567 0.00719 67 Ru -0.00540 0.03893 0.04960 68 O -0.00057 0.02204 0.02239 69 O -0.00112 0.08462 0.01227 70 Ni -0.00285 -0.01038 0.01153 71 Ni -0.00644 0.00057 -0.02656 72 O -0.02068 0.05575 0.01269 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197300 -0.016943 20.169026 ( 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 -0.000082 0.014940 23.357007 ( 0.0000, 0.0000, 0.0000) 9 O 3.198030 -0.004852 22.781690 ( 0.0000, 0.0000, 0.0000) 10 O 1.255193 1.528188 21.393336 ( 0.0000, 0.0000, 0.0000) 11 O 5.138408 1.527988 21.392866 ( 0.0000, 0.0000, 0.0000) 12 O -0.007126 0.085370 25.760103 ( 0.0000, 0.0000, 0.0000) 13 O 4.419786 1.615558 24.685038 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.194833 3.094226 20.201653 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002379 2.983559 23.287157 ( 0.0000, 0.0000, 0.0000) 23 O 3.197734 3.107035 22.696229 ( 0.0000, 0.0000, 0.0000) 24 O 1.242056 4.659157 21.417748 ( 0.0000, 0.0000, 0.0000) 25 O 5.149189 4.658545 21.416312 ( 0.0000, 0.0000, 0.0000) 26 O -0.006538 3.135021 25.794867 ( 0.0000, 0.0000, 0.0000) 27 O 4.421723 4.712515 24.750724 ( 0.0000, 0.0000, 0.0000) 28 O 1.964312 4.703952 24.724106 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196778 6.221211 20.184183 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008577 6.243955 23.475817 ( 0.0000, 0.0000, 0.0000) 38 O 3.196698 6.218414 22.583871 ( 0.0000, 0.0000, 0.0000) 39 O 1.231679 7.752772 21.433741 ( 0.0000, 0.0000, 0.0000) 40 O 5.160323 7.753450 21.429433 ( 0.0000, 0.0000, 0.0000) 41 O 4.428663 7.781192 24.794403 ( 0.0000, 0.0000, 0.0000) 42 O 1.960136 7.771308 24.788527 ( 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 -0.000801 -0.015088 21.374599 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196779 1.540763 21.487085 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192836 -0.005140 24.948124 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002547 1.685259 24.691879 ( 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 -0.001938 3.074954 21.395163 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196359 4.613034 21.451385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191987 3.204582 25.008987 ( 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 -0.002574 6.198397 21.464287 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196414 7.809480 21.468458 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002601 7.855664 24.619392 ( 0.0000, 0.0000, 0.0000) 68 O 3.187086 3.095692 26.688156 ( 0.0000, 0.0000, 0.0000) 69 O 3.179307 0.139490 26.635447 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195042 6.226674 24.526478 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005203 4.636344 24.562747 ( 0.0000, 0.0000, 1.1000) 72 O 1.970069 1.626015 24.680149 ( 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 18:57:28 -1.53 +inf -516.903284 3 1 +2.5519 iter: 2 18:58:26 -2.43 -2.51 -516.878199 3 1 +2.4439 iter: 3 18:59:24 -2.95 -2.50 -516.964095 3 1 +2.6225 iter: 4 19:00:21 -3.20 -2.38 -516.742124 3 1 +2.5837 iter: 5 19:01:19 -3.67 -2.79 -516.727586 2 1 +2.6138 iter: 6 19:02:17 -3.82 -2.88 -516.718274 2 1 +2.6191 iter: 7 19:03:14 -4.01 -2.95 -516.719239 3 1 +2.6330 iter: 8 19:04:12 -4.57 -2.93 -516.712210 2 1 +2.6079 iter: 9 19:05:10 -4.74 -3.06 -516.709937 2 1 +2.6013 iter: 10 19:06:07 -4.66 -3.12 -516.708306 2 1 +2.5895 iter: 11 19:07:05 -4.62 -3.19 -516.707894 2 1 +2.5872 iter: 12 19:08:03 -4.52 -3.16 -516.710024 2 1 +2.5698 iter: 13 19:09:00 -4.62 -3.14 -516.705582 2 1 +2.5793 iter: 14 19:09:58 -4.51 -3.37 -516.705614 2 1 +2.5795 iter: 15 19:10:55 -4.73 -3.38 -516.704869 2 1 +2.5885 iter: 16 19:11:54 -5.22 -3.52 -516.705437 2 1 +2.5845 iter: 17 19:12:51 -5.29 -3.43 -516.704851 2 1 +2.5935 iter: 18 19:13:48 -5.30 -3.57 -516.704906 2 1 +2.5931 iter: 19 19:14:46 -5.48 -3.59 -516.704937 2 1 +2.5977 iter: 20 19:15:44 -5.85 -3.61 -516.705069 2 1 +2.5926 iter: 21 19:16:42 -6.01 -3.59 -516.704888 2 1 +2.5957 iter: 22 19:17:39 -5.94 -3.68 -516.704835 2 1 +2.5952 iter: 23 19:18:37 -5.93 -3.72 -516.704828 2 1 +2.5963 iter: 24 19:19:35 -6.30 -3.70 -516.704787 2 1 +2.5940 iter: 25 19:20:33 -6.06 -3.70 -516.704594 2 1 +2.5964 iter: 26 19:21:30 -5.70 -3.78 -516.704419 2 1 +2.5967 iter: 27 19:22:28 -5.55 -3.82 -516.704419 2 1 +2.5943 iter: 28 19:23:26 -5.73 -3.81 -516.705423 2 1 +2.5800 iter: 29 19:24:23 -5.53 -3.60 -516.704217 2 1 +2.5881 iter: 30 19:25:21 -5.56 -4.04 -516.704201 2 1 +2.5865 iter: 31 19:26:18 -6.00 -4.01 -516.704187 2 1 +2.5851 Converged after 31 iterations. Dipole moment: (-54.578183, -58.356643, -0.225184) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.587339) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010928) 1 O ( 0.000000, 0.000000, 0.028125) 2 O ( 0.000000, 0.000000, -0.024809) 3 O ( 0.000000, 0.000000, -0.024764) 4 O ( 0.000000, 0.000000, -0.024817) 5 O ( 0.000000, 0.000000, 0.012236) 6 O ( 0.000000, 0.000000, -0.000759) 7 O ( 0.000000, 0.000000, -0.000842) 8 O ( 0.000000, 0.000000, -0.035915) 9 O ( 0.000000, 0.000000, -0.020803) 10 O ( 0.000000, 0.000000, -0.001753) 11 O ( 0.000000, 0.000000, -0.001776) 12 O ( 0.000000, 0.000000, 0.100123) 13 O ( 0.000000, 0.000000, 0.015910) 14 O ( 0.000000, 0.000000, -0.016085) 15 O ( 0.000000, 0.000000, 0.025263) 16 O ( 0.000000, 0.000000, -0.026641) 17 O ( 0.000000, 0.000000, -0.026597) 18 O ( 0.000000, 0.000000, -0.010518) 19 O ( 0.000000, 0.000000, 0.004142) 20 O ( 0.000000, 0.000000, -0.001586) 21 O ( 0.000000, 0.000000, -0.001571) 22 O ( 0.000000, 0.000000, -0.060234) 23 O ( 0.000000, 0.000000, -0.014695) 24 O ( 0.000000, 0.000000, 0.003176) 25 O ( 0.000000, 0.000000, 0.003081) 26 O ( 0.000000, 0.000000, 0.227614) 27 O ( 0.000000, 0.000000, 0.033184) 28 O ( 0.000000, 0.000000, 0.031770) 29 O ( 0.000000, 0.000000, -0.021265) 30 O ( 0.000000, 0.000000, 0.021661) 31 O ( 0.000000, 0.000000, -0.024956) 32 O ( 0.000000, 0.000000, -0.024997) 33 O ( 0.000000, 0.000000, -0.009362) 34 O ( 0.000000, 0.000000, 0.006946) 35 O ( 0.000000, 0.000000, -0.000152) 36 O ( 0.000000, 0.000000, -0.000178) 37 O ( 0.000000, 0.000000, 0.001018) 38 O ( 0.000000, 0.000000, 0.027449) 39 O ( 0.000000, 0.000000, -0.004052) 40 O ( 0.000000, 0.000000, -0.004145) 41 O ( 0.000000, 0.000000, 0.029271) 42 O ( 0.000000, 0.000000, 0.029089) 43 O ( 0.000000, 0.000000, 0.162315) 44 O ( 0.000000, 0.000000, 0.161246) 45 O ( 0.000000, 0.000000, 0.161012) 46 Ru ( 0.000000, 0.000000, -0.322050) 47 Ru ( 0.000000, 0.000000, 0.662705) 48 Ru ( 0.000000, 0.000000, -0.066099) 49 Ru ( 0.000000, 0.000000, 0.087675) 50 Ru ( 0.000000, 0.000000, -0.125518) 51 Ru ( 0.000000, 0.000000, -0.036536) 52 Ru ( 0.000000, 0.000000, -0.026296) 53 Ru ( 0.000000, 0.000000, 0.947450) 54 Ru ( 0.000000, 0.000000, -0.383594) 55 Ru ( 0.000000, 0.000000, 0.633102) 56 Ru ( 0.000000, 0.000000, -0.091246) 57 Ru ( 0.000000, 0.000000, 0.048484) 58 Ru ( 0.000000, 0.000000, -0.142087) 59 Ru ( 0.000000, 0.000000, -0.173884) 60 Ru ( 0.000000, 0.000000, 0.002713) 61 Ru ( 0.000000, 0.000000, -0.380811) 62 Ru ( 0.000000, 0.000000, 0.647086) 63 Ru ( 0.000000, 0.000000, -0.074941) 64 Ru ( 0.000000, 0.000000, 0.022491) 65 Ru ( 0.000000, 0.000000, 0.113336) 66 Ru ( 0.000000, 0.000000, -0.287700) 67 Ru ( 0.000000, 0.000000, -0.139326) 68 O ( 0.000000, 0.000000, -0.018933) 69 O ( 0.000000, 0.000000, -0.023357) 70 Ni ( 0.000000, 0.000000, 1.070411) 71 Ni ( 0.000000, 0.000000, -0.386695) 72 O ( 0.000000, 0.000000, 0.016077) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.918873 Potential: -541.901412 External: +0.000000 XC: -382.967200 Entropy (-ST): -0.318651 Local: +23.404877 -------------------------- Free energy: -516.863513 Extrapolated: -516.704187 Dipole-layer corrected work functions: 5.630625, 6.313813 eV Spin contamination: 3.480766 electrons Fermi level: -5.97222 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13785 0.32162 -5.95243 0.13410 0 338 -6.03721 0.26193 -5.92272 0.09030 0 339 -6.03356 0.25775 -5.85319 0.02822 0 340 -5.98895 0.19430 -5.83456 0.01997 1 337 -6.12813 0.31921 -6.00113 0.21355 1 338 -6.08124 0.29949 -5.93057 0.10101 1 339 -6.02763 0.25059 -5.83098 0.01867 1 340 -5.92132 0.08847 -5.81121 0.01280 No gap Forces in eV/Ang: 0 O -0.00036 -0.04279 -0.31771 1 O -0.00003 -0.01089 0.46068 2 O -0.46372 0.00028 -0.66992 3 O 0.46398 0.00051 -0.66981 4 O -0.00640 -0.00684 -0.14097 5 O 0.00021 0.03123 0.01224 6 O 0.00860 0.00433 -0.05545 7 O -0.00966 0.00298 -0.05851 8 O -0.01302 0.09098 -0.10859 9 O -0.00891 -0.05519 0.20540 10 O 0.12454 -0.07970 -0.09488 11 O -0.12785 -0.08533 -0.10060 12 O 0.04846 0.07533 -0.40091 13 O -0.39069 0.09194 0.08071 14 O -0.00017 0.04403 -0.33306 15 O 0.00172 0.02893 0.43127 16 O -0.45891 -0.01051 -0.67221 17 O 0.45918 -0.01057 -0.67214 18 O 0.02005 0.00577 -0.52617 19 O -0.00327 -0.13850 0.22009 20 O -0.05400 0.00416 -0.04161 21 O 0.05264 0.00435 -0.04523 22 O -0.01056 0.22990 -0.42946 23 O 0.00154 0.01349 0.22823 24 O -0.11574 -0.22003 0.07576 25 O 0.14582 -0.22221 0.08030 26 O 0.03318 0.36789 0.46361 27 O 0.18923 -0.20209 -0.05843 28 O -0.17040 -0.17144 0.04066 29 O -0.00017 0.00470 -0.33348 30 O 0.00018 -0.02374 0.36682 31 O -0.48000 0.01347 -0.66993 32 O 0.47953 0.01341 -0.66985 33 O -0.00292 -0.09725 -0.08691 34 O -0.00114 0.09912 0.57128 35 O -0.03258 -0.03125 -0.08584 36 O 0.03241 -0.03024 -0.08737 37 O 0.02542 0.27343 -0.52384 38 O 0.00943 -0.02974 -0.12290 39 O -0.03951 0.08278 -0.04378 40 O 0.04031 0.08011 -0.02772 41 O 0.22038 -0.04697 -0.06764 42 O -0.20445 0.01786 -0.06168 43 O 0.00011 0.00700 1.62020 44 O -0.00006 0.00591 1.61579 45 O 0.00003 -0.00180 1.64649 46 Ru -0.00010 -0.01736 1.64606 47 Ru -0.00058 0.01080 -2.52204 48 Ru 0.00022 -0.01166 0.38109 49 Ru 0.00343 0.05809 -0.46368 50 Ru -0.00330 -0.25391 0.53933 51 Ru -0.00302 -0.21076 -0.00079 52 Ru 0.05993 0.11934 0.02320 53 Ru -0.02310 -0.84394 -0.30047 54 Ru -0.00006 0.00089 1.63272 55 Ru -0.00057 -0.00388 -2.48285 56 Ru -0.00701 -0.09735 0.46512 57 Ru 0.00285 0.10270 -0.35319 58 Ru 0.02134 0.36148 0.19109 59 Ru -0.02043 0.65932 0.11556 60 Ru 0.00948 0.18039 0.13629 61 Ru 0.00009 0.01179 1.64329 62 Ru 0.00023 -0.01203 -2.51344 63 Ru -0.00032 0.09131 0.57446 64 Ru -0.00034 -0.17929 -0.27758 65 Ru 0.00487 -0.07567 -0.07902 66 Ru -0.00269 -0.18541 0.03168 67 Ru -0.03193 0.23916 0.47899 68 O 0.01735 -0.02660 -0.17978 69 O -0.00291 -0.06447 0.01555 70 Ni 0.00263 -0.04746 -0.00466 71 Ni -0.01192 0.13564 0.41005 72 O 0.32442 0.00587 0.06441 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196984 -0.021379 20.165825 ( 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 -0.001607 0.017029 23.353400 ( 0.0000, 0.0000, 0.0000) 9 O 3.198125 -0.011955 22.783053 ( 0.0000, 0.0000, 0.0000) 10 O 1.259599 1.521290 21.387521 ( 0.0000, 0.0000, 0.0000) 11 O 5.133920 1.521209 21.386291 ( 0.0000, 0.0000, 0.0000) 12 O -0.000766 0.089718 25.734013 ( 0.0000, 0.0000, 0.0000) 13 O 4.409658 1.616719 24.685264 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196248 3.100593 20.178470 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004116 2.982352 23.269687 ( 0.0000, 0.0000, 0.0000) 23 O 3.197832 3.108072 22.709925 ( 0.0000, 0.0000, 0.0000) 24 O 1.240511 4.648586 21.423802 ( 0.0000, 0.0000, 0.0000) 25 O 5.152331 4.648383 21.422291 ( 0.0000, 0.0000, 0.0000) 26 O -0.003943 3.129169 25.808090 ( 0.0000, 0.0000, 0.0000) 27 O 4.434755 4.698494 24.744281 ( 0.0000, 0.0000, 0.0000) 28 O 1.954248 4.694978 24.730227 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196130 6.214802 20.181401 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005734 6.255810 23.453329 ( 0.0000, 0.0000, 0.0000) 38 O 3.197212 6.215437 22.579611 ( 0.0000, 0.0000, 0.0000) 39 O 1.231118 7.753269 21.429865 ( 0.0000, 0.0000, 0.0000) 40 O 5.161083 7.753541 21.427108 ( 0.0000, 0.0000, 0.0000) 41 O 4.438301 7.777231 24.781380 ( 0.0000, 0.0000, 0.0000) 42 O 1.953598 7.773134 24.775980 ( 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 -0.001169 -0.023403 21.389933 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196719 1.538210 21.485533 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195003 -0.001147 24.945330 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002220 1.674075 24.668938 ( 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 -0.001201 3.081120 21.397690 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196605 4.624773 21.452289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193886 3.206835 25.001395 ( 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 -0.001768 6.191971 21.458561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196259 7.802118 21.465662 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001442 7.859158 24.620698 ( 0.0000, 0.0000, 0.0000) 68 O 3.188295 3.082786 26.676934 ( 0.0000, 0.0000, 0.0000) 69 O 3.179573 0.112927 26.634748 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196126 6.220670 24.519212 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003332 4.644468 24.597184 ( 0.0000, 0.0000, 1.1000) 72 O 1.981167 1.618923 24.678103 ( 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 19:28:48 -1.61 +inf -518.344645 3 1 +1.4688 iter: 2 19:29:45 -1.94 -2.03 -531.534550 3 1 +0.9209 iter: 3 19:30:42 -2.33 -1.50 -516.994850 4 1 +1.8970 iter: 4 19:31:40 -3.13 -2.44 -516.917573 3 1 +2.1055 iter: 5 19:32:37 -3.48 -2.52 -516.794778 3 1 +2.3963 iter: 6 19:33:34 -3.78 -2.77 -516.758066 2 1 +2.4485 iter: 7 19:34:31 -3.91 -2.88 -516.772044 2 1 +2.5605 iter: 8 19:35:28 -3.64 -2.99 -516.790167 3 1 +2.7430 iter: 9 19:36:25 -4.30 -3.00 -516.789223 2 1 +2.7394 iter: 10 19:37:23 -4.49 -3.09 -516.790306 2 1 +2.7325 iter: 11 19:38:20 -4.61 -3.12 -516.790372 2 1 +2.7021 iter: 12 19:39:17 -4.84 -3.13 -516.792946 3 1 +2.7348 iter: 13 19:40:14 -4.63 -3.08 -516.787859 3 1 +2.6851 iter: 14 19:41:12 -4.38 -3.27 -516.785841 2 1 +2.6808 iter: 15 19:42:09 -4.42 -3.44 -516.785363 2 1 +2.6679 iter: 16 19:43:06 -4.85 -3.51 -516.785849 2 1 +2.6724 iter: 17 19:44:03 -5.39 -3.48 -516.785153 2 1 +2.6610 iter: 18 19:45:00 -5.53 -3.56 -516.785046 2 1 +2.6586 iter: 19 19:45:57 -5.50 -3.64 -516.785034 2 1 +2.6561 iter: 20 19:46:54 -5.69 -3.68 -516.785438 2 1 +2.6588 iter: 21 19:47:51 -6.21 -3.62 -516.785087 2 1 +2.6508 iter: 22 19:48:49 -6.30 -3.71 -516.785103 2 1 +2.6498 iter: 23 19:49:46 -6.13 -3.76 -516.785145 2 1 +2.6490 iter: 24 19:50:43 -6.01 -3.80 -516.785444 2 1 +2.6435 iter: 25 19:51:40 -6.20 -3.80 -516.785508 2 1 +2.6314 iter: 26 19:52:37 -6.29 -3.75 -516.785311 2 1 +2.6352 iter: 27 19:53:34 -5.79 -3.88 -516.785201 2 1 +2.6386 iter: 28 19:54:32 -5.67 -4.05 -516.785143 2 1 +2.6406 iter: 29 19:55:29 -6.04 -4.11 -516.785113 2 1 +2.6347 Converged after 29 iterations. Dipole moment: (-55.220192, -56.939153, -0.229834) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.639667) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010224) 1 O ( 0.000000, 0.000000, 0.027867) 2 O ( 0.000000, 0.000000, -0.024353) 3 O ( 0.000000, 0.000000, -0.024337) 4 O ( 0.000000, 0.000000, -0.023980) 5 O ( 0.000000, 0.000000, 0.012713) 6 O ( 0.000000, 0.000000, -0.000283) 7 O ( 0.000000, 0.000000, -0.000344) 8 O ( 0.000000, 0.000000, -0.033977) 9 O ( 0.000000, 0.000000, -0.020178) 10 O ( 0.000000, 0.000000, -0.001488) 11 O ( 0.000000, 0.000000, -0.001563) 12 O ( 0.000000, 0.000000, 0.091080) 13 O ( 0.000000, 0.000000, 0.013548) 14 O ( 0.000000, 0.000000, -0.016032) 15 O ( 0.000000, 0.000000, 0.025828) 16 O ( 0.000000, 0.000000, -0.026388) 17 O ( 0.000000, 0.000000, -0.026368) 18 O ( 0.000000, 0.000000, -0.012330) 19 O ( 0.000000, 0.000000, 0.004825) 20 O ( 0.000000, 0.000000, -0.001183) 21 O ( 0.000000, 0.000000, -0.001191) 22 O ( 0.000000, 0.000000, -0.052834) 23 O ( 0.000000, 0.000000, -0.014665) 24 O ( 0.000000, 0.000000, 0.002918) 25 O ( 0.000000, 0.000000, 0.002796) 26 O ( 0.000000, 0.000000, 0.225913) 27 O ( 0.000000, 0.000000, 0.036486) 28 O ( 0.000000, 0.000000, 0.035885) 29 O ( 0.000000, 0.000000, -0.020608) 30 O ( 0.000000, 0.000000, 0.022047) 31 O ( 0.000000, 0.000000, -0.024504) 32 O ( 0.000000, 0.000000, -0.024537) 33 O ( 0.000000, 0.000000, -0.009440) 34 O ( 0.000000, 0.000000, 0.005685) 35 O ( 0.000000, 0.000000, -0.000263) 36 O ( 0.000000, 0.000000, -0.000283) 37 O ( 0.000000, 0.000000, 0.003080) 38 O ( 0.000000, 0.000000, 0.025730) 39 O ( 0.000000, 0.000000, -0.004460) 40 O ( 0.000000, 0.000000, -0.004522) 41 O ( 0.000000, 0.000000, 0.030624) 42 O ( 0.000000, 0.000000, 0.030620) 43 O ( 0.000000, 0.000000, 0.162508) 44 O ( 0.000000, 0.000000, 0.161569) 45 O ( 0.000000, 0.000000, 0.159682) 46 Ru ( 0.000000, 0.000000, -0.313764) 47 Ru ( 0.000000, 0.000000, 0.666481) 48 Ru ( 0.000000, 0.000000, -0.068073) 49 Ru ( 0.000000, 0.000000, 0.087920) 50 Ru ( 0.000000, 0.000000, -0.133992) 51 Ru ( 0.000000, 0.000000, -0.035584) 52 Ru ( 0.000000, 0.000000, -0.031741) 53 Ru ( 0.000000, 0.000000, 0.882554) 54 Ru ( 0.000000, 0.000000, -0.381703) 55 Ru ( 0.000000, 0.000000, 0.634034) 56 Ru ( 0.000000, 0.000000, -0.085609) 57 Ru ( 0.000000, 0.000000, 0.043261) 58 Ru ( 0.000000, 0.000000, -0.136209) 59 Ru ( 0.000000, 0.000000, -0.184570) 60 Ru ( 0.000000, 0.000000, -0.002713) 61 Ru ( 0.000000, 0.000000, -0.375602) 62 Ru ( 0.000000, 0.000000, 0.640416) 63 Ru ( 0.000000, 0.000000, -0.067909) 64 Ru ( 0.000000, 0.000000, 0.024818) 65 Ru ( 0.000000, 0.000000, 0.098842) 66 Ru ( 0.000000, 0.000000, -0.265496) 67 Ru ( 0.000000, 0.000000, -0.145975) 68 O ( 0.000000, 0.000000, -0.018818) 69 O ( 0.000000, 0.000000, -0.026854) 70 Ni ( 0.000000, 0.000000, 1.103212) 71 Ni ( 0.000000, 0.000000, -0.304989) 72 O ( 0.000000, 0.000000, 0.013975) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.213584 Potential: -542.289550 External: +0.000000 XC: -382.984595 Entropy (-ST): -0.314139 Local: +23.432517 -------------------------- Free energy: -516.942183 Extrapolated: -516.785113 Dipole-layer corrected work functions: 5.626819, 6.324117 eV Spin contamination: 3.349013 electrons Fermi level: -5.97547 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14222 0.32187 -5.95612 0.13482 0 338 -6.04148 0.26307 -5.92241 0.08570 0 339 -6.03830 0.25948 -5.85708 0.02856 0 340 -5.99271 0.19513 -5.83670 0.01956 1 337 -6.13102 0.31911 -6.00424 0.21334 1 338 -6.08784 0.30148 -5.92790 0.09287 1 339 -6.03234 0.25240 -5.83274 0.01815 1 340 -5.92860 0.09382 -5.80662 0.01101 No gap Forces in eV/Ang: 0 O -0.00030 -0.03991 -0.30202 1 O 0.00018 -0.01367 0.44272 2 O -0.46119 0.00187 -0.67183 3 O 0.46127 0.00194 -0.67179 4 O -0.00099 0.02919 -0.01391 5 O -0.00001 -0.00865 0.13363 6 O 0.01491 -0.00496 -0.05187 7 O -0.01546 -0.00570 -0.05423 8 O 0.00560 -0.02520 0.03749 9 O -0.00619 0.00598 0.02123 10 O -0.00471 0.00037 0.00442 11 O 0.00413 0.00127 0.00525 12 O 0.00177 -0.00503 -0.01217 13 O -0.04749 0.00534 0.00630 14 O -0.00034 0.02607 -0.32676 15 O 0.00075 0.03056 0.40994 16 O -0.45314 -0.01040 -0.67355 17 O 0.45335 -0.01034 -0.67349 18 O 0.00103 -0.00258 0.00979 19 O -0.00057 -0.13535 0.21807 20 O -0.03701 0.00822 -0.04590 21 O 0.03577 0.00820 -0.04895 22 O -0.00768 0.05150 -0.00354 23 O 0.00497 0.01157 0.01366 24 O -0.00891 -0.00207 0.00732 25 O 0.00799 -0.00416 0.00772 26 O -0.00529 0.01064 0.04533 27 O -0.02502 0.02605 -0.00504 28 O 0.01827 0.00012 -0.02737 29 O -0.00003 0.00629 -0.33289 30 O 0.00061 -0.01803 0.36061 31 O -0.47471 0.01113 -0.66980 32 O 0.47453 0.01108 -0.66965 33 O 0.00100 0.02094 -0.02551 34 O -0.00032 0.06710 0.56436 35 O -0.03154 -0.02967 -0.08327 36 O 0.03059 -0.02899 -0.08502 37 O -0.00116 0.01233 -0.01090 38 O 0.00109 0.01795 -0.00177 39 O -0.00355 -0.00298 0.01928 40 O 0.00227 -0.00433 0.01764 41 O -0.00384 0.03709 0.00733 42 O -0.01193 0.02936 0.00720 43 O 0.00014 0.00655 1.62835 44 O 0.00002 0.00462 1.62532 45 O 0.00006 0.00023 1.66177 46 Ru 0.00008 -0.01554 1.64205 47 Ru -0.00034 0.01539 -2.52941 48 Ru -0.00072 -0.01165 0.39509 49 Ru 0.00139 0.04216 -0.43409 50 Ru 0.00114 -0.02629 0.08800 51 Ru -0.00011 -0.03487 0.01828 52 Ru 0.00644 0.02126 0.00197 53 Ru -0.00503 -0.10326 -0.02150 54 Ru -0.00002 -0.00013 1.62990 55 Ru -0.00060 -0.01100 -2.48700 56 Ru -0.00235 -0.07618 0.43689 57 Ru 0.00191 0.09034 -0.36069 58 Ru 0.00126 0.04137 0.03099 59 Ru -0.00222 0.09362 0.01961 60 Ru -0.00081 0.02038 0.01785 61 Ru -0.00003 0.01188 1.64074 62 Ru -0.00023 -0.00914 -2.50723 63 Ru -0.00225 0.04788 0.52744 64 Ru 0.00099 -0.12305 -0.25897 65 Ru -0.00004 -0.01643 -0.00587 66 Ru -0.00044 -0.01938 0.01264 67 Ru -0.00451 0.05427 0.05958 68 O 0.00271 0.00589 -0.00666 69 O 0.00021 0.05061 -0.01344 70 Ni -0.00192 -0.01421 0.00915 71 Ni -0.00722 0.00754 -0.00103 72 O 0.03421 0.01668 0.01077 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196970 -0.021123 20.165673 ( 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 -0.001560 0.016912 23.353312 ( 0.0000, 0.0000, 0.0000) 9 O 3.198057 -0.011981 22.783137 ( 0.0000, 0.0000, 0.0000) 10 O 1.259718 1.521122 21.387513 ( 0.0000, 0.0000, 0.0000) 11 O 5.133795 1.521041 21.386278 ( 0.0000, 0.0000, 0.0000) 12 O -0.000651 0.089602 25.733398 ( 0.0000, 0.0000, 0.0000) 13 O 4.409066 1.616608 24.685219 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196285 3.100612 20.178071 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004234 2.982825 23.269410 ( 0.0000, 0.0000, 0.0000) 23 O 3.197889 3.108065 22.710439 ( 0.0000, 0.0000, 0.0000) 24 O 1.240301 4.648404 21.423938 ( 0.0000, 0.0000, 0.0000) 25 O 5.152547 4.648195 21.422428 ( 0.0000, 0.0000, 0.0000) 26 O -0.003972 3.129228 25.808756 ( 0.0000, 0.0000, 0.0000) 27 O 4.434776 4.698406 24.744173 ( 0.0000, 0.0000, 0.0000) 28 O 1.954166 4.694736 24.730051 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196130 6.214814 20.181133 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005712 6.255945 23.452879 ( 0.0000, 0.0000, 0.0000) 38 O 3.197231 6.215418 22.579449 ( 0.0000, 0.0000, 0.0000) 39 O 1.231008 7.753305 21.430030 ( 0.0000, 0.0000, 0.0000) 40 O 5.161203 7.753563 21.427278 ( 0.0000, 0.0000, 0.0000) 41 O 4.438571 7.777510 24.781251 ( 0.0000, 0.0000, 0.0000) 42 O 1.953214 7.773409 24.775843 ( 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 -0.001154 -0.023595 21.390680 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196717 1.537903 21.485723 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195023 -0.000808 24.945299 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002256 1.673490 24.668637 ( 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 -0.001197 3.081478 21.397967 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196596 4.625452 21.452330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193888 3.206948 25.001461 ( 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 -0.001769 6.191808 21.458561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196253 7.802052 21.465685 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001455 7.859329 24.621260 ( 0.0000, 0.0000, 0.0000) 68 O 3.188346 3.082644 26.676764 ( 0.0000, 0.0000, 0.0000) 69 O 3.179595 0.113009 26.634557 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196114 6.220497 24.519336 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003387 4.644686 24.597514 ( 0.0000, 0.0000, 1.1000) 72 O 1.981653 1.618771 24.678062 ( 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 19:57:58 -2.98 +inf -521.230249 3 1 +2.2528 iter: 2 19:58:54 -1.55 -1.73 -585.348238 36 1 +2.0720 iter: 3 19:59:51 -1.91 -1.28 -517.601221 37 1 +1.9588 iter: 4 20:00:48 -2.55 -2.16 -516.995925 4 1 +2.1010 iter: 5 20:01:45 -2.68 -2.46 -516.783621 3 1 +2.5774 iter: 6 20:02:43 -3.69 -2.77 -516.774525 3 1 +2.4423 iter: 7 20:03:40 -3.60 -2.90 -516.765326 3 1 +2.7070 iter: 8 20:04:37 -4.47 -3.00 -516.752847 3 1 +2.6389 iter: 9 20:05:35 -4.30 -3.25 -516.763386 3 1 +2.7080 iter: 10 20:06:32 -3.88 -3.35 -516.782433 2 1 +2.8083 iter: 11 20:07:29 -4.57 -3.48 -516.782643 2 1 +2.7913 iter: 12 20:08:26 -4.82 -3.53 -516.783029 2 1 +2.7961 iter: 13 20:09:23 -5.14 -3.60 -516.783508 2 1 +2.7883 iter: 14 20:10:21 -5.13 -3.67 -516.784707 2 1 +2.7676 iter: 15 20:11:18 -4.98 -3.71 -516.785697 2 1 +2.7373 iter: 16 20:12:15 -5.35 -3.73 -516.786057 2 1 +2.7232 iter: 17 20:13:13 -5.74 -3.74 -516.786472 2 1 +2.7066 iter: 18 20:14:10 -5.48 -3.73 -516.787543 2 1 +2.6629 iter: 19 20:15:08 -5.61 -3.71 -516.787692 2 1 +2.6505 iter: 20 20:16:05 -5.92 -3.70 -516.787653 2 1 +2.6466 iter: 21 20:17:02 -6.15 -3.71 -516.788264 2 1 +2.6449 iter: 22 20:17:59 -5.36 -3.65 -516.786564 2 1 +2.6558 iter: 23 20:18:57 -5.84 -3.78 -516.786456 2 1 +2.6458 iter: 24 20:19:54 -6.08 -3.77 -516.786431 2 1 +2.6495 iter: 25 20:20:51 -6.06 -3.82 -516.786510 2 1 +2.6510 iter: 26 20:21:49 -6.09 -3.81 -516.786502 2 1 +2.6562 iter: 27 20:22:46 -6.66 -3.86 -516.786481 2 1 +2.6554 iter: 28 20:23:43 -6.68 -3.85 -516.786533 2 1 +2.6575 iter: 29 20:24:41 -7.00 -3.88 -516.786455 2 1 +2.6558 iter: 30 20:25:38 -6.41 -3.89 -516.786347 2 1 +2.6549 iter: 31 20:26:35 -6.45 -3.96 -516.786352 2 1 +2.6505 iter: 32 20:27:32 -6.52 -3.91 -516.786273 2 1 +2.6535 iter: 33 20:28:28 -6.47 -4.04 -516.786146 2 1 +2.6509 Converged after 33 iterations. Dipole moment: (-55.219505, -56.959451, -0.227273) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.652789) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010202) 1 O ( 0.000000, 0.000000, 0.027969) 2 O ( 0.000000, 0.000000, -0.024180) 3 O ( 0.000000, 0.000000, -0.024164) 4 O ( 0.000000, 0.000000, -0.024105) 5 O ( 0.000000, 0.000000, 0.012861) 6 O ( 0.000000, 0.000000, -0.000268) 7 O ( 0.000000, 0.000000, -0.000328) 8 O ( 0.000000, 0.000000, -0.033972) 9 O ( 0.000000, 0.000000, -0.020243) 10 O ( 0.000000, 0.000000, -0.001438) 11 O ( 0.000000, 0.000000, -0.001513) 12 O ( 0.000000, 0.000000, 0.090595) 13 O ( 0.000000, 0.000000, 0.013495) 14 O ( 0.000000, 0.000000, -0.016121) 15 O ( 0.000000, 0.000000, 0.025978) 16 O ( 0.000000, 0.000000, -0.026285) 17 O ( 0.000000, 0.000000, -0.026266) 18 O ( 0.000000, 0.000000, -0.012426) 19 O ( 0.000000, 0.000000, 0.004990) 20 O ( 0.000000, 0.000000, -0.001177) 21 O ( 0.000000, 0.000000, -0.001185) 22 O ( 0.000000, 0.000000, -0.053114) 23 O ( 0.000000, 0.000000, -0.014732) 24 O ( 0.000000, 0.000000, 0.002935) 25 O ( 0.000000, 0.000000, 0.002813) 26 O ( 0.000000, 0.000000, 0.226622) 27 O ( 0.000000, 0.000000, 0.036876) 28 O ( 0.000000, 0.000000, 0.036243) 29 O ( 0.000000, 0.000000, -0.020729) 30 O ( 0.000000, 0.000000, 0.022091) 31 O ( 0.000000, 0.000000, -0.024287) 32 O ( 0.000000, 0.000000, -0.024321) 33 O ( 0.000000, 0.000000, -0.009469) 34 O ( 0.000000, 0.000000, 0.005674) 35 O ( 0.000000, 0.000000, -0.000256) 36 O ( 0.000000, 0.000000, -0.000276) 37 O ( 0.000000, 0.000000, 0.003167) 38 O ( 0.000000, 0.000000, 0.025466) 39 O ( 0.000000, 0.000000, -0.004459) 40 O ( 0.000000, 0.000000, -0.004521) 41 O ( 0.000000, 0.000000, 0.030680) 42 O ( 0.000000, 0.000000, 0.030673) 43 O ( 0.000000, 0.000000, 0.162718) 44 O ( 0.000000, 0.000000, 0.161935) 45 O ( 0.000000, 0.000000, 0.159927) 46 Ru ( 0.000000, 0.000000, -0.310820) 47 Ru ( 0.000000, 0.000000, 0.669382) 48 Ru ( 0.000000, 0.000000, -0.068732) 49 Ru ( 0.000000, 0.000000, 0.088728) 50 Ru ( 0.000000, 0.000000, -0.133459) 51 Ru ( 0.000000, 0.000000, -0.034824) 52 Ru ( 0.000000, 0.000000, -0.031380) 53 Ru ( 0.000000, 0.000000, 0.882932) 54 Ru ( 0.000000, 0.000000, -0.382215) 55 Ru ( 0.000000, 0.000000, 0.636632) 56 Ru ( 0.000000, 0.000000, -0.086377) 57 Ru ( 0.000000, 0.000000, 0.044172) 58 Ru ( 0.000000, 0.000000, -0.136382) 59 Ru ( 0.000000, 0.000000, -0.186885) 60 Ru ( 0.000000, 0.000000, -0.003124) 61 Ru ( 0.000000, 0.000000, -0.374521) 62 Ru ( 0.000000, 0.000000, 0.641041) 63 Ru ( 0.000000, 0.000000, -0.068634) 64 Ru ( 0.000000, 0.000000, 0.024664) 65 Ru ( 0.000000, 0.000000, 0.099880) 66 Ru ( 0.000000, 0.000000, -0.266538) 67 Ru ( 0.000000, 0.000000, -0.149009) 68 O ( 0.000000, 0.000000, -0.019258) 69 O ( 0.000000, 0.000000, -0.026854) 70 Ni ( 0.000000, 0.000000, 1.105449) 71 Ni ( 0.000000, 0.000000, -0.302296) 72 O ( 0.000000, 0.000000, 0.013927) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.891097 Potential: -542.923910 External: +0.000000 XC: -383.025274 Entropy (-ST): -0.313192 Local: +23.428538 -------------------------- Free energy: -516.942742 Extrapolated: -516.786146 Dipole-layer corrected work functions: 5.631619, 6.321148 eV Spin contamination: 3.350722 electrons Fermi level: -5.97638 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14403 0.32207 -5.95501 0.13157 0 338 -6.04149 0.26206 -5.92374 0.08623 0 339 -6.04017 0.26057 -5.85661 0.02784 0 340 -5.99279 0.19376 -5.83428 0.01837 1 337 -6.13374 0.31960 -6.00455 0.21241 1 338 -6.08872 0.30146 -5.92861 0.09260 1 339 -6.03527 0.25484 -5.83024 0.01701 1 340 -5.92877 0.09281 -5.80753 0.01101 No gap Forces in eV/Ang: 0 O -0.00024 -0.03973 -0.31567 1 O 0.00021 -0.01354 0.44802 2 O -0.46556 0.00191 -0.66956 3 O 0.46564 0.00198 -0.66950 4 O -0.00126 0.02054 -0.02193 5 O -0.00019 -0.00800 0.11312 6 O 0.01360 -0.00497 -0.05969 7 O -0.01422 -0.00538 -0.06180 8 O 0.00029 0.00830 0.00971 9 O -0.00394 -0.00596 0.02024 10 O 0.01503 -0.00599 -0.01212 11 O -0.01542 -0.00876 -0.01276 12 O 0.00474 -0.00250 -0.04630 13 O -0.06722 0.01036 0.00526 14 O -0.00027 0.02673 -0.34036 15 O 0.00072 0.03068 0.41278 16 O -0.45626 -0.01067 -0.67104 17 O 0.45647 -0.01062 -0.67098 18 O 0.00218 -0.00092 -0.04419 19 O -0.00017 -0.14059 0.21408 20 O -0.03865 0.00900 -0.05451 21 O 0.03739 0.00862 -0.05745 22 O -0.00679 0.02485 -0.05131 23 O 0.00243 0.01196 0.04805 24 O -0.01540 -0.03124 0.01247 25 O 0.01781 -0.03122 0.01133 26 O -0.00157 0.07630 0.03015 27 O 0.02902 -0.00735 -0.00720 28 O -0.03686 -0.02408 -0.02051 29 O -0.00008 0.00349 -0.34517 30 O 0.00061 -0.01803 0.36737 31 O -0.47797 0.01133 -0.66711 32 O 0.47779 0.01129 -0.66697 33 O 0.00014 0.00609 -0.01530 34 O -0.00047 0.06676 0.56606 35 O -0.03296 -0.02989 -0.08515 36 O 0.03213 -0.02918 -0.08720 37 O 0.00298 0.04436 -0.05624 38 O 0.00136 -0.00058 -0.01527 39 O -0.00155 0.00886 0.00085 40 O 0.00136 0.00920 0.00174 41 O 0.01376 0.02098 -0.01216 42 O -0.02310 0.02244 -0.01225 43 O 0.00013 0.00530 1.59507 44 O 0.00001 0.00509 1.58892 45 O 0.00005 0.00097 1.62661 46 Ru 0.00006 -0.01599 1.63989 47 Ru -0.00031 0.01576 -2.53239 48 Ru -0.00069 -0.01122 0.38379 49 Ru 0.00139 0.04034 -0.43807 50 Ru -0.00014 -0.03207 0.06346 51 Ru -0.00024 -0.02681 -0.00304 52 Ru 0.00253 0.02078 -0.00243 53 Ru -0.00469 -0.09691 -0.01393 54 Ru -0.00003 -0.00020 1.62881 55 Ru -0.00058 -0.01223 -2.49140 56 Ru -0.00229 -0.07937 0.43597 57 Ru 0.00192 0.09135 -0.37422 58 Ru 0.00185 0.05030 0.02661 59 Ru -0.00328 0.07684 0.01438 60 Ru 0.00020 0.01308 0.01867 61 Ru -0.00001 0.01253 1.63881 62 Ru -0.00025 -0.00792 -2.51165 63 Ru -0.00223 0.04908 0.51716 64 Ru 0.00084 -0.12368 -0.26744 65 Ru -0.00008 0.00137 0.00074 66 Ru -0.00003 -0.01354 0.00400 67 Ru -0.00631 0.04330 0.03350 68 O 0.00265 -0.00943 -0.00913 69 O 0.00341 0.01982 0.00542 70 Ni -0.00207 -0.00121 -0.00089 71 Ni -0.00574 -0.00877 -0.00005 72 O 0.05475 0.00551 0.00556 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196321 -0.005036 20.158066 ( 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 0.001874 0.008450 23.349048 ( 0.0000, 0.0000, 0.0000) 9 O 3.194006 -0.010470 22.788239 ( 0.0000, 0.0000, 0.0000) 10 O 1.264916 1.513515 21.389708 ( 0.0000, 0.0000, 0.0000) 11 O 5.128279 1.513532 21.388488 ( 0.0000, 0.0000, 0.0000) 12 O 0.003813 0.081625 25.707383 ( 0.0000, 0.0000, 0.0000) 13 O 4.378499 1.609500 24.682621 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197974 3.099536 20.162548 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.010402 3.012737 23.260184 ( 0.0000, 0.0000, 0.0000) 23 O 3.201211 3.106777 22.734634 ( 0.0000, 0.0000, 0.0000) 24 O 1.228415 4.642204 21.429576 ( 0.0000, 0.0000, 0.0000) 25 O 5.164228 4.641439 21.428233 ( 0.0000, 0.0000, 0.0000) 26 O -0.006543 3.132352 25.845021 ( 0.0000, 0.0000, 0.0000) 27 O 4.429769 4.698327 24.740279 ( 0.0000, 0.0000, 0.0000) 28 O 1.954880 4.684287 24.718269 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196346 6.217311 20.166259 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005609 6.258664 23.434641 ( 0.0000, 0.0000, 0.0000) 38 O 3.198105 6.215720 22.571726 ( 0.0000, 0.0000, 0.0000) 39 O 1.224384 7.755156 21.441511 ( 0.0000, 0.0000, 0.0000) 40 O 5.168302 7.754648 21.438426 ( 0.0000, 0.0000, 0.0000) 41 O 4.451544 7.794773 24.779160 ( 0.0000, 0.0000, 0.0000) 42 O 1.932623 7.788457 24.773149 ( 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 -0.000075 -0.031509 21.429874 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196663 1.520419 21.498299 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195618 0.017794 24.944990 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004454 1.642691 24.658632 ( 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 -0.001240 3.099879 21.413458 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196018 4.661837 21.454464 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193253 3.213325 25.008461 ( 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 -0.002104 6.183814 21.460308 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195906 7.800674 21.468396 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002529 7.867686 24.656154 ( 0.0000, 0.0000, 0.0000) 68 O 3.190912 3.079861 26.670270 ( 0.0000, 0.0000, 0.0000) 69 O 3.180591 0.127575 26.622710 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195085 6.212036 24.529855 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.007252 4.656111 24.606133 ( 0.0000, 0.0000, 1.1000) 72 O 2.005627 1.612155 24.676610 ( 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 20:30:57 -1.19 +inf -517.382450 3 1 +2.6845 iter: 2 20:31:54 -2.09 -2.26 -517.136186 3 1 +2.4959 iter: 3 20:32:52 -2.57 -2.25 -517.463960 3 1 +3.0096 iter: 4 20:33:49 -2.64 -2.14 -516.733256 3 1 +2.6293 iter: 5 20:34:46 -3.36 -2.55 -516.657422 3 1 +2.7393 iter: 6 20:35:43 -3.37 -2.66 -516.625739 3 1 +2.7339 iter: 7 20:36:40 -3.47 -2.77 -516.611326 2 1 +2.7268 iter: 8 20:37:37 -4.00 -2.82 -516.631701 3 1 +2.8220 iter: 9 20:38:35 -4.10 -2.71 -516.606464 2 1 +2.7468 iter: 10 20:39:32 -4.27 -2.85 -516.599025 2 1 +2.7713 iter: 11 20:40:29 -4.13 -2.93 -516.595910 2 1 +2.7847 iter: 12 20:41:26 -3.78 -3.00 -516.602967 3 1 +2.8089 iter: 13 20:42:24 -4.19 -2.98 -516.599875 3 1 +2.7375 iter: 14 20:43:21 -4.18 -2.96 -516.590442 2 1 +2.7617 iter: 15 20:44:18 -4.38 -3.27 -516.590172 2 1 +2.7538 iter: 16 20:45:15 -4.50 -3.32 -516.589892 2 1 +2.7402 iter: 17 20:46:13 -4.74 -3.38 -516.591813 2 1 +2.7092 iter: 18 20:47:10 -5.03 -3.22 -516.588875 2 1 +2.7315 iter: 19 20:48:07 -5.63 -3.52 -516.588691 2 1 +2.7241 iter: 20 20:49:04 -5.77 -3.58 -516.588766 2 1 +2.7222 iter: 21 20:50:01 -5.86 -3.61 -516.589052 2 1 +2.7189 iter: 22 20:50:59 -5.85 -3.66 -516.589427 2 1 +2.7262 iter: 23 20:51:56 -6.13 -3.65 -516.589145 2 1 +2.7169 iter: 24 20:52:53 -6.26 -3.73 -516.589209 2 1 +2.7190 iter: 25 20:53:50 -6.36 -3.85 -516.589220 2 1 +2.7174 iter: 26 20:54:47 -6.24 -3.90 -516.589359 2 1 +2.7175 iter: 27 20:55:45 -6.35 -3.87 -516.589198 2 1 +2.7104 iter: 28 20:56:41 -6.31 -3.80 -516.589115 2 1 +2.7142 iter: 29 20:57:39 -6.41 -4.04 -516.589088 2 1 +2.7137 Converged after 29 iterations. Dipole moment: (-54.969067, -58.482719, -0.206873) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.715043) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009026) 1 O ( 0.000000, 0.000000, 0.027463) 2 O ( 0.000000, 0.000000, -0.023772) 3 O ( 0.000000, 0.000000, -0.023754) 4 O ( 0.000000, 0.000000, -0.026302) 5 O ( 0.000000, 0.000000, 0.013683) 6 O ( 0.000000, 0.000000, 0.000549) 7 O ( 0.000000, 0.000000, 0.000455) 8 O ( 0.000000, 0.000000, -0.028091) 9 O ( 0.000000, 0.000000, -0.019996) 10 O ( 0.000000, 0.000000, -0.002255) 11 O ( 0.000000, 0.000000, -0.002347) 12 O ( 0.000000, 0.000000, 0.081970) 13 O ( 0.000000, 0.000000, 0.011425) 14 O ( 0.000000, 0.000000, -0.014705) 15 O ( 0.000000, 0.000000, 0.025485) 16 O ( 0.000000, 0.000000, -0.025759) 17 O ( 0.000000, 0.000000, -0.025733) 18 O ( 0.000000, 0.000000, -0.011478) 19 O ( 0.000000, 0.000000, 0.005894) 20 O ( 0.000000, 0.000000, -0.000814) 21 O ( 0.000000, 0.000000, -0.000829) 22 O ( 0.000000, 0.000000, -0.047775) 23 O ( 0.000000, 0.000000, -0.017388) 24 O ( 0.000000, 0.000000, 0.003429) 25 O ( 0.000000, 0.000000, 0.003302) 26 O ( 0.000000, 0.000000, 0.242618) 27 O ( 0.000000, 0.000000, 0.037476) 28 O ( 0.000000, 0.000000, 0.035901) 29 O ( 0.000000, 0.000000, -0.018230) 30 O ( 0.000000, 0.000000, 0.023205) 31 O ( 0.000000, 0.000000, -0.023882) 32 O ( 0.000000, 0.000000, -0.023929) 33 O ( 0.000000, 0.000000, -0.010293) 34 O ( 0.000000, 0.000000, 0.005049) 35 O ( 0.000000, 0.000000, 0.000069) 36 O ( 0.000000, 0.000000, 0.000041) 37 O ( 0.000000, 0.000000, 0.002368) 38 O ( 0.000000, 0.000000, 0.024368) 39 O ( 0.000000, 0.000000, -0.005220) 40 O ( 0.000000, 0.000000, -0.005202) 41 O ( 0.000000, 0.000000, 0.030340) 42 O ( 0.000000, 0.000000, 0.029863) 43 O ( 0.000000, 0.000000, 0.162647) 44 O ( 0.000000, 0.000000, 0.160643) 45 O ( 0.000000, 0.000000, 0.160298) 46 Ru ( 0.000000, 0.000000, -0.310368) 47 Ru ( 0.000000, 0.000000, 0.660016) 48 Ru ( 0.000000, 0.000000, -0.063686) 49 Ru ( 0.000000, 0.000000, 0.097175) 50 Ru ( 0.000000, 0.000000, -0.167599) 51 Ru ( 0.000000, 0.000000, -0.083941) 52 Ru ( 0.000000, 0.000000, -0.035850) 53 Ru ( 0.000000, 0.000000, 0.891208) 54 Ru ( 0.000000, 0.000000, -0.373624) 55 Ru ( 0.000000, 0.000000, 0.635300) 56 Ru ( 0.000000, 0.000000, -0.084552) 57 Ru ( 0.000000, 0.000000, 0.039802) 58 Ru ( 0.000000, 0.000000, -0.122763) 59 Ru ( 0.000000, 0.000000, -0.175093) 60 Ru ( 0.000000, 0.000000, -0.008928) 61 Ru ( 0.000000, 0.000000, -0.366346) 62 Ru ( 0.000000, 0.000000, 0.643750) 63 Ru ( 0.000000, 0.000000, -0.058318) 64 Ru ( 0.000000, 0.000000, 0.035478) 65 Ru ( 0.000000, 0.000000, 0.086904) 66 Ru ( 0.000000, 0.000000, -0.237728) 67 Ru ( 0.000000, 0.000000, -0.154761) 68 O ( 0.000000, 0.000000, -0.020095) 69 O ( 0.000000, 0.000000, -0.027470) 70 Ni ( 0.000000, 0.000000, 1.130553) 71 Ni ( 0.000000, 0.000000, -0.275884) 72 O ( 0.000000, 0.000000, 0.012182) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.550771 Potential: -545.057482 External: +0.000000 XC: -383.355356 Entropy (-ST): -0.310578 Local: +23.428267 -------------------------- Free energy: -516.744377 Extrapolated: -516.589088 Dipole-layer corrected work functions: 5.630620, 6.258254 eV Spin contamination: 3.301724 electrons Fermi level: -5.94444 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11195 0.32204 -5.91901 0.12518 0 338 -6.01407 0.26701 -5.88805 0.08153 0 339 -6.01294 0.26580 -5.83111 0.03131 0 340 -5.96359 0.19820 -5.80043 0.01772 1 337 -6.10482 0.32037 -5.97139 0.21053 1 338 -6.06037 0.30347 -5.89063 0.08474 1 339 -6.00297 0.25442 -5.79808 0.01694 1 340 -5.89591 0.09159 -5.77742 0.01140 No gap Forces in eV/Ang: 0 O -0.00030 -0.03946 -0.29818 1 O 0.00096 -0.01540 0.44034 2 O -0.46508 0.00168 -0.67481 3 O 0.46527 0.00165 -0.67482 4 O 0.00507 -0.25944 0.18433 5 O 0.00105 -0.03443 0.43059 6 O 0.02261 0.00040 -0.10383 7 O -0.02240 0.00142 -0.10468 8 O -0.05186 -0.03578 0.55465 9 O 0.04760 -0.14097 -0.00536 10 O -0.19544 0.17650 0.14491 11 O 0.20853 0.14483 0.14042 12 O -0.02729 0.23845 0.82372 13 O 0.89020 0.14124 -0.05462 14 O -0.00019 0.00797 -0.33424 15 O -0.00057 0.03651 0.38178 16 O -0.45629 -0.00928 -0.67600 17 O 0.45604 -0.00912 -0.67595 18 O -0.01233 0.18079 0.55348 19 O 0.00327 -0.14844 0.32431 20 O -0.02913 0.00349 -0.07433 21 O 0.02869 0.00200 -0.07474 22 O -0.01821 -0.50531 0.70741 23 O -0.02431 0.15485 -0.55200 24 O 0.38435 0.23886 -0.01709 25 O -0.39455 0.26334 -0.03211 26 O 0.01306 -0.51520 -0.87806 27 O 0.08748 0.06809 0.06391 28 O -0.07363 0.17861 0.10618 29 O 0.00026 0.01062 -0.34283 30 O 0.00036 -0.01939 0.36741 31 O -0.47793 0.00921 -0.67319 32 O 0.47788 0.00930 -0.67298 33 O -0.00136 0.12498 0.30067 34 O -0.00103 0.02886 0.61849 35 O -0.01909 -0.01375 -0.09521 36 O 0.01770 -0.01323 -0.09799 37 O -0.02239 0.03629 0.47044 38 O -0.00544 0.23066 0.32998 39 O 0.24884 -0.10251 -0.09051 40 O -0.23924 -0.06507 -0.05932 41 O -0.44724 -0.14678 0.13132 42 O 0.60142 -0.12696 0.12939 43 O 0.00005 -0.00098 1.62665 44 O 0.00008 0.00245 1.61926 45 O 0.00001 0.00507 1.65910 46 Ru 0.00020 -0.01626 1.64727 47 Ru -0.00031 0.02215 -2.53555 48 Ru -0.00248 0.03615 0.36171 49 Ru -0.00106 0.00732 -0.34429 50 Ru -0.02379 0.15819 -0.87783 51 Ru 0.00450 0.63945 -0.16534 52 Ru -0.09935 -0.35713 -0.39760 53 Ru 0.00269 1.60240 0.17130 54 Ru 0.00007 0.00139 1.64293 55 Ru 0.00011 -0.02192 -2.49985 56 Ru 0.00234 -0.10153 0.49736 57 Ru 0.00075 0.07278 -0.35448 58 Ru -0.01185 -0.66743 -0.44321 59 Ru 0.02144 -1.33446 -0.19163 60 Ru -0.04856 -0.05438 -0.68919 61 Ru 0.00005 0.01323 1.65003 62 Ru -0.00067 -0.00362 -2.53171 63 Ru -0.00139 0.03376 0.36809 64 Ru 0.00001 -0.05019 -0.22251 65 Ru 0.00497 0.29692 0.00396 66 Ru 0.00662 0.34117 -0.22275 67 Ru -0.02406 -0.66835 -0.95892 68 O -0.00822 -0.01853 0.61032 69 O 0.00437 -0.06458 0.61817 70 Ni -0.04632 0.32041 -0.10308 71 Ni 0.01614 -0.36790 -0.00653 72 O -0.76967 0.17933 -0.05615 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196926 -0.019872 20.165253 ( 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 -0.001266 0.016047 23.353611 ( 0.0000, 0.0000, 0.0000) 9 O 3.197746 -0.011824 22.783605 ( 0.0000, 0.0000, 0.0000) 10 O 1.259810 1.520872 21.387909 ( 0.0000, 0.0000, 0.0000) 11 O 5.133690 1.520775 21.386695 ( 0.0000, 0.0000, 0.0000) 12 O -0.000449 0.088932 25.732539 ( 0.0000, 0.0000, 0.0000) 13 O 4.407439 1.616130 24.685106 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196377 3.100410 20.178003 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004713 2.985088 23.269670 ( 0.0000, 0.0000, 0.0000) 23 O 3.198152 3.108044 22.711520 ( 0.0000, 0.0000, 0.0000) 24 O 1.239689 4.648351 21.424266 ( 0.0000, 0.0000, 0.0000) 25 O 5.153093 4.648099 21.422770 ( 0.0000, 0.0000, 0.0000) 26 O -0.004234 3.129048 25.811057 ( 0.0000, 0.0000, 0.0000) 27 O 4.433818 4.698960 24.744001 ( 0.0000, 0.0000, 0.0000) 28 O 1.954722 4.694334 24.728963 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196165 6.215250 20.180152 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005795 6.255679 23.452416 ( 0.0000, 0.0000, 0.0000) 38 O 3.197289 6.215751 22.579162 ( 0.0000, 0.0000, 0.0000) 39 O 1.230660 7.753332 21.431027 ( 0.0000, 0.0000, 0.0000) 40 O 5.161593 7.753560 21.428230 ( 0.0000, 0.0000, 0.0000) 41 O 4.438889 7.778877 24.781501 ( 0.0000, 0.0000, 0.0000) 42 O 1.952287 7.774418 24.776041 ( 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 -0.001069 -0.024131 21.393458 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196719 1.536882 21.486719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195025 0.000280 24.945005 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002451 1.671589 24.668207 ( 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 -0.001218 3.082483 21.398842 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196553 4.627635 21.452537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193767 3.207443 25.001714 ( 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 -0.001799 6.191345 21.458693 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196237 7.802027 21.465814 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001594 7.859857 24.623315 ( 0.0000, 0.0000, 0.0000) 68 O 3.188521 3.082720 26.676865 ( 0.0000, 0.0000, 0.0000) 69 O 3.179637 0.114940 26.634046 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195978 6.220114 24.520150 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003737 4.645148 24.597661 ( 0.0000, 0.0000, 1.1000) 72 O 1.982764 1.618665 24.678116 ( 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 21:00:09 -1.24 +inf -517.503257 2 1 +2.1557 iter: 2 21:01:08 -2.16 -2.28 -517.132816 3 1 +2.2943 iter: 3 21:02:06 -2.49 -2.38 -517.665738 3 1 +1.5201 iter: 4 21:03:04 -2.97 -2.12 -516.855702 2 1 +2.5641 iter: 5 21:04:01 -3.51 -2.66 -516.840432 2 1 +2.6052 iter: 6 21:04:59 -3.31 -2.70 -516.813737 3 1 +2.7052 iter: 7 21:05:57 -3.80 -2.79 -516.807119 2 1 +2.6506 iter: 8 21:06:55 -3.98 -2.86 -516.804502 3 1 +2.6874 iter: 9 21:07:52 -4.32 -2.88 -516.797738 2 1 +2.6702 iter: 10 21:08:51 -4.58 -2.97 -516.795614 2 1 +2.6722 iter: 11 21:09:49 -4.26 -2.99 -516.795761 2 1 +2.6384 iter: 12 21:10:47 -4.27 -2.98 -516.790083 2 1 +2.6666 iter: 13 21:11:44 -4.24 -3.12 -516.788974 2 1 +2.6485 iter: 14 21:12:42 -4.13 -3.18 -516.787400 2 1 +2.6548 iter: 15 21:13:40 -4.44 -3.30 -516.788314 2 1 +2.6474 iter: 16 21:14:37 -4.71 -3.26 -516.787602 2 1 +2.6697 iter: 17 21:15:36 -5.10 -3.35 -516.786920 2 1 +2.6601 iter: 18 21:16:34 -5.13 -3.43 -516.787016 2 1 +2.6630 iter: 19 21:17:32 -5.23 -3.49 -516.787257 2 1 +2.6601 iter: 20 21:18:30 -5.60 -3.50 -516.787745 2 1 +2.6671 iter: 21 21:19:27 -5.87 -3.46 -516.787331 2 1 +2.6586 iter: 22 21:20:26 -5.99 -3.53 -516.787327 2 1 +2.6601 iter: 23 21:21:24 -5.86 -3.59 -516.787252 2 1 +2.6604 iter: 24 21:22:23 -5.71 -3.62 -516.787529 2 1 +2.6626 iter: 25 21:23:21 -6.02 -3.57 -516.787105 2 1 +2.6578 iter: 26 21:24:19 -5.77 -3.62 -516.786904 2 1 +2.6633 iter: 27 21:25:18 -5.44 -3.72 -516.786798 2 1 +2.6636 iter: 28 21:26:16 -5.40 -3.76 -516.786360 2 1 +2.6701 iter: 29 21:27:15 -5.35 -3.83 -516.786429 2 1 +2.6553 iter: 30 21:28:13 -5.98 -4.07 -516.786461 2 1 +2.6517 iter: 31 21:29:10 -6.32 -4.07 -516.786547 2 1 +2.6495 Converged after 31 iterations. Dipole moment: (-55.179986, -57.079032, -0.228030) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.650780) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010068) 1 O ( 0.000000, 0.000000, 0.027935) 2 O ( 0.000000, 0.000000, -0.024221) 3 O ( 0.000000, 0.000000, -0.024206) 4 O ( 0.000000, 0.000000, -0.024169) 5 O ( 0.000000, 0.000000, 0.012831) 6 O ( 0.000000, 0.000000, -0.000210) 7 O ( 0.000000, 0.000000, -0.000272) 8 O ( 0.000000, 0.000000, -0.033650) 9 O ( 0.000000, 0.000000, -0.020048) 10 O ( 0.000000, 0.000000, -0.001527) 11 O ( 0.000000, 0.000000, -0.001604) 12 O ( 0.000000, 0.000000, 0.089445) 13 O ( 0.000000, 0.000000, 0.013378) 14 O ( 0.000000, 0.000000, -0.015936) 15 O ( 0.000000, 0.000000, 0.025897) 16 O ( 0.000000, 0.000000, -0.026167) 17 O ( 0.000000, 0.000000, -0.026146) 18 O ( 0.000000, 0.000000, -0.012275) 19 O ( 0.000000, 0.000000, 0.004911) 20 O ( 0.000000, 0.000000, -0.001147) 21 O ( 0.000000, 0.000000, -0.001155) 22 O ( 0.000000, 0.000000, -0.051782) 23 O ( 0.000000, 0.000000, -0.014763) 24 O ( 0.000000, 0.000000, 0.002805) 25 O ( 0.000000, 0.000000, 0.002680) 26 O ( 0.000000, 0.000000, 0.227826) 27 O ( 0.000000, 0.000000, 0.036777) 28 O ( 0.000000, 0.000000, 0.036062) 29 O ( 0.000000, 0.000000, -0.020366) 30 O ( 0.000000, 0.000000, 0.022197) 31 O ( 0.000000, 0.000000, -0.024265) 32 O ( 0.000000, 0.000000, -0.024300) 33 O ( 0.000000, 0.000000, -0.009510) 34 O ( 0.000000, 0.000000, 0.005512) 35 O ( 0.000000, 0.000000, -0.000215) 36 O ( 0.000000, 0.000000, -0.000235) 37 O ( 0.000000, 0.000000, 0.003034) 38 O ( 0.000000, 0.000000, 0.025746) 39 O ( 0.000000, 0.000000, -0.004495) 40 O ( 0.000000, 0.000000, -0.004554) 41 O ( 0.000000, 0.000000, 0.030666) 42 O ( 0.000000, 0.000000, 0.030631) 43 O ( 0.000000, 0.000000, 0.162385) 44 O ( 0.000000, 0.000000, 0.161331) 45 O ( 0.000000, 0.000000, 0.159456) 46 Ru ( 0.000000, 0.000000, -0.311247) 47 Ru ( 0.000000, 0.000000, 0.666300) 48 Ru ( 0.000000, 0.000000, -0.068075) 49 Ru ( 0.000000, 0.000000, 0.087668) 50 Ru ( 0.000000, 0.000000, -0.133794) 51 Ru ( 0.000000, 0.000000, -0.039436) 52 Ru ( 0.000000, 0.000000, -0.031796) 53 Ru ( 0.000000, 0.000000, 0.880551) 54 Ru ( 0.000000, 0.000000, -0.380608) 55 Ru ( 0.000000, 0.000000, 0.632940) 56 Ru ( 0.000000, 0.000000, -0.085459) 57 Ru ( 0.000000, 0.000000, 0.043252) 58 Ru ( 0.000000, 0.000000, -0.133942) 59 Ru ( 0.000000, 0.000000, -0.183994) 60 Ru ( 0.000000, 0.000000, -0.004117) 61 Ru ( 0.000000, 0.000000, -0.371858) 62 Ru ( 0.000000, 0.000000, 0.638805) 63 Ru ( 0.000000, 0.000000, -0.067432) 64 Ru ( 0.000000, 0.000000, 0.025486) 65 Ru ( 0.000000, 0.000000, 0.095015) 66 Ru ( 0.000000, 0.000000, -0.261870) 67 Ru ( 0.000000, 0.000000, -0.148025) 68 O ( 0.000000, 0.000000, -0.019643) 69 O ( 0.000000, 0.000000, -0.026998) 70 Ni ( 0.000000, 0.000000, 1.105018) 71 Ni ( 0.000000, 0.000000, -0.297017) 72 O ( 0.000000, 0.000000, 0.013823) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.479242 Potential: -541.644006 External: +0.000000 XC: -382.905780 Entropy (-ST): -0.313635 Local: +23.440815 -------------------------- Free energy: -516.943364 Extrapolated: -516.786547 Dipole-layer corrected work functions: 5.629930, 6.321753 eV Spin contamination: 3.327795 electrons Fermi level: -5.97584 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14401 0.32218 -5.95397 0.13078 0 338 -6.04171 0.26292 -5.92309 0.08608 0 339 -6.04074 0.26183 -5.85678 0.02821 0 340 -5.99202 0.19339 -5.83466 0.01869 1 337 -6.13354 0.31969 -6.00368 0.21190 1 338 -6.08819 0.30147 -5.92793 0.09241 1 339 -6.03470 0.25481 -5.83100 0.01744 1 340 -5.92618 0.09009 -5.80832 0.01129 No gap Forces in eV/Ang: 0 O -0.00018 -0.04039 -0.31074 1 O 0.00022 -0.01142 0.44655 2 O -0.46573 0.00149 -0.67070 3 O 0.46581 0.00153 -0.67061 4 O -0.00060 0.03749 -0.02796 5 O -0.00072 -0.01070 0.09395 6 O 0.02059 -0.00396 -0.07209 7 O -0.02129 -0.00377 -0.07378 8 O -0.00504 0.06140 -0.04338 9 O -0.00444 -0.00458 0.00794 10 O 0.02809 -0.01095 -0.00166 11 O -0.02923 -0.01822 -0.00214 12 O 0.00380 -0.02497 -0.09587 13 O -0.06777 -0.01010 0.01784 14 O -0.00021 0.02593 -0.33334 15 O 0.00065 0.02958 0.40746 16 O -0.45613 -0.01034 -0.67353 17 O 0.45631 -0.01029 -0.67351 18 O 0.00218 0.00594 -0.07962 19 O 0.00068 -0.15080 0.20338 20 O -0.03807 0.00828 -0.06023 21 O 0.03674 0.00756 -0.06243 22 O -0.01702 0.04888 -0.05442 23 O 0.00499 0.00019 0.09312 24 O -0.02156 -0.05737 -0.00212 25 O 0.02564 -0.05530 -0.00600 26 O -0.01231 0.06110 0.07740 27 O 0.03721 -0.00772 0.02606 28 O -0.04432 -0.04655 0.00739 29 O 0.00001 0.00403 -0.33853 30 O 0.00057 -0.01919 0.36539 31 O -0.47884 0.01141 -0.67038 32 O 0.47866 0.01138 -0.67020 33 O -0.00158 -0.01848 -0.01240 34 O -0.00028 0.07279 0.56564 35 O -0.03438 -0.02895 -0.08028 36 O 0.03348 -0.02851 -0.08252 37 O 0.00023 0.04319 -0.07646 38 O 0.00117 -0.01888 -0.06640 39 O -0.00635 0.01945 -0.00484 40 O 0.00752 0.01838 -0.00027 41 O 0.03312 0.02579 -0.00606 42 O -0.05578 0.01218 -0.00609 43 O 0.00010 0.00581 1.61979 44 O 0.00003 0.00412 1.61612 45 O 0.00004 0.00115 1.65358 46 Ru 0.00005 -0.01599 1.65140 47 Ru -0.00030 0.01463 -2.53086 48 Ru -0.00053 -0.01669 0.39059 49 Ru 0.00136 0.04080 -0.42398 50 Ru -0.00482 -0.00889 -0.02040 51 Ru 0.00096 0.03941 -0.04510 52 Ru 0.00071 -0.02768 0.01323 53 Ru -0.00268 0.01314 -0.00465 54 Ru -0.00002 -0.00042 1.64009 55 Ru -0.00051 -0.01229 -2.48955 56 Ru -0.00239 -0.07604 0.44120 57 Ru 0.00220 0.09319 -0.37614 58 Ru 0.00267 0.00270 -0.00965 59 Ru -0.00254 -0.02400 -0.00952 60 Ru -0.00393 0.00745 0.01276 61 Ru -0.00000 0.01287 1.64920 62 Ru -0.00026 -0.00699 -2.51242 63 Ru -0.00220 0.05331 0.52417 64 Ru 0.00067 -0.12383 -0.25478 65 Ru 0.00107 0.03914 -0.00752 66 Ru 0.00228 -0.00277 -0.01007 67 Ru -0.00440 -0.02464 0.00981 68 O 0.00497 0.00722 -0.02660 69 O 0.00768 -0.00047 -0.00923 70 Ni -0.00264 0.02031 0.00137 71 Ni -0.00418 -0.00058 0.03839 72 O 0.04948 -0.01020 0.01867 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196895 -0.018816 20.164707 ( 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 -0.001181 0.016226 23.353635 ( 0.0000, 0.0000, 0.0000) 9 O 3.197530 -0.011794 22.784022 ( 0.0000, 0.0000, 0.0000) 10 O 1.260086 1.520614 21.388159 ( 0.0000, 0.0000, 0.0000) 11 O 5.133390 1.520438 21.386952 ( 0.0000, 0.0000, 0.0000) 12 O -0.000263 0.088358 25.731004 ( 0.0000, 0.0000, 0.0000) 13 O 4.405929 1.615800 24.685323 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196451 3.100520 20.177140 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005198 2.986961 23.269350 ( 0.0000, 0.0000, 0.0000) 23 O 3.198360 3.108113 22.713083 ( 0.0000, 0.0000, 0.0000) 24 O 1.239232 4.647688 21.424427 ( 0.0000, 0.0000, 0.0000) 25 O 5.153564 4.647435 21.422891 ( 0.0000, 0.0000, 0.0000) 26 O -0.004539 3.129131 25.813162 ( 0.0000, 0.0000, 0.0000) 27 O 4.433592 4.699302 24.744250 ( 0.0000, 0.0000, 0.0000) 28 O 1.954705 4.693664 24.728563 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196157 6.215288 20.179475 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005836 6.256090 23.451321 ( 0.0000, 0.0000, 0.0000) 38 O 3.197333 6.215851 22.578256 ( 0.0000, 0.0000, 0.0000) 39 O 1.230440 7.753490 21.431514 ( 0.0000, 0.0000, 0.0000) 40 O 5.161839 7.753678 21.428757 ( 0.0000, 0.0000, 0.0000) 41 O 4.439358 7.779972 24.781578 ( 0.0000, 0.0000, 0.0000) 42 O 1.951218 7.775163 24.776108 ( 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 -0.001092 -0.024493 21.394660 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196735 1.536961 21.486690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195064 0.000371 24.944988 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002577 1.671007 24.667685 ( 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 -0.001193 3.082854 21.399096 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196514 4.628310 21.452537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193663 3.207816 25.001788 ( 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 -0.001789 6.191507 21.458557 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196260 7.801929 21.465736 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001696 7.859769 24.624367 ( 0.0000, 0.0000, 0.0000) 68 O 3.188680 3.082863 26.676575 ( 0.0000, 0.0000, 0.0000) 69 O 3.179736 0.115839 26.633608 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195886 6.220110 24.520522 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003948 4.645456 24.598601 ( 0.0000, 0.0000, 1.1000) 72 O 1.983802 1.618523 24.678439 ( 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 21:31:40 -3.73 +inf -517.028084 3 1 +2.3589 iter: 2 21:32:37 -3.03 -2.44 -518.632540 3 1 +2.9815 iter: 3 21:33:34 -3.21 -1.91 -516.793414 3 1 +2.6285 iter: 4 21:34:32 -4.15 -3.20 -516.789702 2 1 +2.6702 iter: 5 21:35:29 -4.55 -3.34 -516.787280 2 1 +2.7209 iter: 6 21:36:26 -4.89 -3.60 -516.785657 3 1 +2.7247 iter: 7 21:37:24 -5.46 -3.78 -516.785640 2 1 +2.7152 iter: 8 21:38:21 -5.61 -3.89 -516.785349 2 1 +2.7126 iter: 9 21:39:18 -5.99 -3.94 -516.785295 2 1 +2.7129 iter: 10 21:40:15 -6.23 -4.10 -516.785493 2 1 +2.7082 Converged after 10 iterations. Dipole moment: (-55.133525, -57.164086, -0.226012) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.716149) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009578) 1 O ( 0.000000, 0.000000, 0.028198) 2 O ( 0.000000, 0.000000, -0.022470) 3 O ( 0.000000, 0.000000, -0.022455) 4 O ( 0.000000, 0.000000, -0.023550) 5 O ( 0.000000, 0.000000, 0.012400) 6 O ( 0.000000, 0.000000, -0.000129) 7 O ( 0.000000, 0.000000, -0.000190) 8 O ( 0.000000, 0.000000, -0.032923) 9 O ( 0.000000, 0.000000, -0.019846) 10 O ( 0.000000, 0.000000, -0.001208) 11 O ( 0.000000, 0.000000, -0.001291) 12 O ( 0.000000, 0.000000, 0.087141) 13 O ( 0.000000, 0.000000, 0.013453) 14 O ( 0.000000, 0.000000, -0.015176) 15 O ( 0.000000, 0.000000, 0.026046) 16 O ( 0.000000, 0.000000, -0.024288) 17 O ( 0.000000, 0.000000, -0.024266) 18 O ( 0.000000, 0.000000, -0.012049) 19 O ( 0.000000, 0.000000, 0.004547) 20 O ( 0.000000, 0.000000, -0.001083) 21 O ( 0.000000, 0.000000, -0.001091) 22 O ( 0.000000, 0.000000, -0.050712) 23 O ( 0.000000, 0.000000, -0.014509) 24 O ( 0.000000, 0.000000, 0.002888) 25 O ( 0.000000, 0.000000, 0.002760) 26 O ( 0.000000, 0.000000, 0.224712) 27 O ( 0.000000, 0.000000, 0.035283) 28 O ( 0.000000, 0.000000, 0.034514) 29 O ( 0.000000, 0.000000, -0.019519) 30 O ( 0.000000, 0.000000, 0.022552) 31 O ( 0.000000, 0.000000, -0.022602) 32 O ( 0.000000, 0.000000, -0.022638) 33 O ( 0.000000, 0.000000, -0.009416) 34 O ( 0.000000, 0.000000, 0.005044) 35 O ( 0.000000, 0.000000, -0.000164) 36 O ( 0.000000, 0.000000, -0.000183) 37 O ( 0.000000, 0.000000, 0.003251) 38 O ( 0.000000, 0.000000, 0.025623) 39 O ( 0.000000, 0.000000, -0.004112) 40 O ( 0.000000, 0.000000, -0.004176) 41 O ( 0.000000, 0.000000, 0.029327) 42 O ( 0.000000, 0.000000, 0.029248) 43 O ( 0.000000, 0.000000, 0.161373) 44 O ( 0.000000, 0.000000, 0.159903) 45 O ( 0.000000, 0.000000, 0.158249) 46 Ru ( 0.000000, 0.000000, -0.294293) 47 Ru ( 0.000000, 0.000000, 0.659048) 48 Ru ( 0.000000, 0.000000, -0.066465) 49 Ru ( 0.000000, 0.000000, 0.083433) 50 Ru ( 0.000000, 0.000000, -0.125738) 51 Ru ( 0.000000, 0.000000, -0.035832) 52 Ru ( 0.000000, 0.000000, -0.028208) 53 Ru ( 0.000000, 0.000000, 0.873820) 54 Ru ( 0.000000, 0.000000, -0.354046) 55 Ru ( 0.000000, 0.000000, 0.625717) 56 Ru ( 0.000000, 0.000000, -0.083516) 57 Ru ( 0.000000, 0.000000, 0.041501) 58 Ru ( 0.000000, 0.000000, -0.127365) 59 Ru ( 0.000000, 0.000000, -0.184427) 60 Ru ( 0.000000, 0.000000, -0.002041) 61 Ru ( 0.000000, 0.000000, -0.348629) 62 Ru ( 0.000000, 0.000000, 0.638291) 63 Ru ( 0.000000, 0.000000, -0.065386) 64 Ru ( 0.000000, 0.000000, 0.022761) 65 Ru ( 0.000000, 0.000000, 0.096815) 66 Ru ( 0.000000, 0.000000, -0.254908) 67 Ru ( 0.000000, 0.000000, -0.153145) 68 O ( 0.000000, 0.000000, -0.018054) 69 O ( 0.000000, 0.000000, -0.024983) 70 Ni ( 0.000000, 0.000000, 1.091032) 71 Ni ( 0.000000, 0.000000, -0.298000) 72 O ( 0.000000, 0.000000, 0.013922) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.341471 Potential: -542.466017 External: +0.000000 XC: -382.935406 Entropy (-ST): -0.314991 Local: +23.431955 -------------------------- Free energy: -516.942988 Extrapolated: -516.785493 Dipole-layer corrected work functions: 5.631297, 6.316997 eV Spin contamination: 3.199750 electrons Fermi level: -5.97415 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14344 0.32242 -5.94763 0.12348 0 338 -6.04173 0.26480 -5.92146 0.08617 0 339 -6.03784 0.26047 -5.85498 0.02815 0 340 -5.98954 0.19213 -5.83221 0.01842 1 337 -6.13205 0.31974 -5.99975 0.20842 1 338 -6.08759 0.30209 -5.92477 0.09047 1 339 -6.03507 0.25726 -5.82967 0.01756 1 340 -5.93168 0.09986 -5.80690 0.01135 No gap Forces in eV/Ang: 0 O -0.00013 -0.04119 -0.30148 1 O 0.00030 -0.01362 0.44768 2 O -0.46753 0.00132 -0.67420 3 O 0.46763 0.00139 -0.67415 4 O -0.00233 0.03167 -0.01272 5 O 0.00019 -0.01193 0.14113 6 O 0.01373 -0.00457 -0.05888 7 O -0.01422 -0.00512 -0.06099 8 O -0.00202 0.02576 0.05500 9 O -0.00450 -0.01080 0.03164 10 O 0.01155 0.00436 0.01141 11 O -0.01151 -0.00334 0.00939 12 O 0.00369 0.00265 -0.03410 13 O -0.00107 0.00560 0.00071 14 O -0.00034 0.02596 -0.32941 15 O 0.00059 0.03128 0.40755 16 O -0.45989 -0.01025 -0.67571 17 O 0.46007 -0.01019 -0.67567 18 O 0.00198 0.00688 -0.02123 19 O -0.00020 -0.14044 0.22334 20 O -0.03851 0.00790 -0.05314 21 O 0.03743 0.00756 -0.05599 22 O -0.01932 -0.01035 -0.00525 23 O 0.00328 0.03140 0.04711 24 O 0.00546 -0.02561 0.01641 25 O -0.00520 -0.02355 0.01218 26 O -0.01743 0.00385 -0.00155 27 O 0.02980 0.01866 0.01428 28 O -0.03506 -0.02144 -0.00732 29 O -0.00007 0.00508 -0.33577 30 O 0.00060 -0.01866 0.36839 31 O -0.48170 0.01140 -0.67222 32 O 0.48152 0.01138 -0.67206 33 O -0.00236 0.00954 0.00923 34 O -0.00061 0.06351 0.57511 35 O -0.02985 -0.02759 -0.08762 36 O 0.02895 -0.02677 -0.08965 37 O -0.00088 0.06735 -0.05554 38 O 0.00010 0.01373 -0.01548 39 O 0.00615 0.00480 0.00854 40 O -0.00485 0.00590 0.01207 41 O -0.01340 0.02616 0.00542 42 O -0.00175 0.01138 0.00263 43 O 0.00011 0.00478 1.61281 44 O 0.00002 0.00422 1.61067 45 O 0.00004 0.00167 1.64545 46 Ru 0.00008 -0.01608 1.64755 47 Ru -0.00031 0.01321 -2.53131 48 Ru -0.00122 -0.00005 0.38957 49 Ru 0.00102 0.03547 -0.42209 50 Ru 0.00092 -0.00728 -0.02845 51 Ru -0.00034 0.01021 -0.01118 52 Ru -0.01054 0.02562 -0.01693 53 Ru -0.00230 0.03721 0.02284 54 Ru -0.00002 -0.00008 1.63631 55 Ru -0.00049 -0.00989 -2.49015 56 Ru -0.00141 -0.08158 0.45419 57 Ru 0.00148 0.08899 -0.36263 58 Ru -0.00213 0.01602 0.00483 59 Ru 0.00103 -0.02382 0.00265 60 Ru -0.00696 -0.01652 -0.03247 61 Ru 0.00000 0.01266 1.64765 62 Ru -0.00028 -0.00793 -2.51404 63 Ru -0.00207 0.04540 0.50821 64 Ru 0.00084 -0.11365 -0.25963 65 Ru -0.00036 -0.00004 0.02179 66 Ru -0.00149 0.01696 -0.00952 67 Ru -0.00342 0.01441 -0.04512 68 O 0.00551 -0.00923 0.02486 69 O 0.00818 0.03002 0.03175 70 Ni -0.00660 0.02377 -0.01354 71 Ni -0.00474 -0.03144 0.00150 72 O -0.00982 0.00706 0.00265 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196835 -0.017485 20.164245 ( 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 -0.001100 0.016690 23.354452 ( 0.0000, 0.0000, 0.0000) 9 O 3.197290 -0.011996 22.784624 ( 0.0000, 0.0000, 0.0000) 10 O 1.260392 1.520649 21.388494 ( 0.0000, 0.0000, 0.0000) 11 O 5.133077 1.520290 21.387267 ( 0.0000, 0.0000, 0.0000) 12 O -0.000099 0.087712 25.729429 ( 0.0000, 0.0000, 0.0000) 13 O 4.405129 1.615440 24.685482 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196521 3.100390 20.176752 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005818 2.987908 23.269370 ( 0.0000, 0.0000, 0.0000) 23 O 3.198564 3.108516 22.714671 ( 0.0000, 0.0000, 0.0000) 24 O 1.239022 4.647030 21.424768 ( 0.0000, 0.0000, 0.0000) 25 O 5.153749 4.646809 21.423149 ( 0.0000, 0.0000, 0.0000) 26 O -0.005043 3.128946 25.814661 ( 0.0000, 0.0000, 0.0000) 27 O 4.433485 4.700001 24.744578 ( 0.0000, 0.0000, 0.0000) 28 O 1.954530 4.693019 24.728026 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196126 6.215432 20.179171 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005910 6.256770 23.450223 ( 0.0000, 0.0000, 0.0000) 38 O 3.197364 6.216041 22.577457 ( 0.0000, 0.0000, 0.0000) 39 O 1.230341 7.753623 21.432080 ( 0.0000, 0.0000, 0.0000) 40 O 5.162003 7.753809 21.429380 ( 0.0000, 0.0000, 0.0000) 41 O 4.439215 7.781047 24.781768 ( 0.0000, 0.0000, 0.0000) 42 O 1.950690 7.775646 24.776232 ( 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 -0.001050 -0.024784 21.395165 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196742 1.537008 21.486681 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194900 0.000831 24.944615 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002688 1.670876 24.667916 ( 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 -0.001244 3.083338 21.399249 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196515 4.628370 21.452653 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193465 3.207560 25.001336 ( 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 -0.001796 6.191403 21.458933 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196257 7.801947 21.465440 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001799 7.859971 24.623914 ( 0.0000, 0.0000, 0.0000) 68 O 3.188868 3.082759 26.676830 ( 0.0000, 0.0000, 0.0000) 69 O 3.179893 0.117197 26.633780 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195715 6.220446 24.520519 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004183 4.645034 24.599108 ( 0.0000, 0.0000, 1.1000) 72 O 1.984105 1.618528 24.678722 ( 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 21:42:44 -4.12 +inf -516.811124 3 1 +2.6370 iter: 2 21:43:42 -3.96 -2.94 -516.909126 3 1 +2.8145 iter: 3 21:44:39 -4.15 -2.58 -516.786718 3 1 +2.6920 iter: 4 21:45:36 -5.04 -3.75 -516.786498 2 1 +2.6878 iter: 5 21:46:34 -5.29 -3.83 -516.786011 2 1 +2.6775 iter: 6 21:47:31 -5.53 -4.00 -516.786056 2 1 +2.6683 iter: 7 21:48:28 -5.77 -4.08 -516.786165 2 1 +2.6542 iter: 8 21:49:25 -6.58 -4.04 -516.786112 2 1 +2.6570 Converged after 8 iterations. Dipole moment: (-55.065277, -57.316695, -0.228424) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.662697) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009857) 1 O ( 0.000000, 0.000000, 0.027949) 2 O ( 0.000000, 0.000000, -0.023871) 3 O ( 0.000000, 0.000000, -0.023855) 4 O ( 0.000000, 0.000000, -0.023881) 5 O ( 0.000000, 0.000000, 0.012701) 6 O ( 0.000000, 0.000000, -0.000145) 7 O ( 0.000000, 0.000000, -0.000208) 8 O ( 0.000000, 0.000000, -0.033419) 9 O ( 0.000000, 0.000000, -0.020195) 10 O ( 0.000000, 0.000000, -0.001500) 11 O ( 0.000000, 0.000000, -0.001595) 12 O ( 0.000000, 0.000000, 0.090136) 13 O ( 0.000000, 0.000000, 0.013323) 14 O ( 0.000000, 0.000000, -0.015582) 15 O ( 0.000000, 0.000000, 0.025941) 16 O ( 0.000000, 0.000000, -0.025869) 17 O ( 0.000000, 0.000000, -0.025845) 18 O ( 0.000000, 0.000000, -0.012355) 19 O ( 0.000000, 0.000000, 0.004797) 20 O ( 0.000000, 0.000000, -0.001102) 21 O ( 0.000000, 0.000000, -0.001107) 22 O ( 0.000000, 0.000000, -0.052090) 23 O ( 0.000000, 0.000000, -0.014764) 24 O ( 0.000000, 0.000000, 0.002891) 25 O ( 0.000000, 0.000000, 0.002746) 26 O ( 0.000000, 0.000000, 0.226967) 27 O ( 0.000000, 0.000000, 0.036643) 28 O ( 0.000000, 0.000000, 0.035731) 29 O ( 0.000000, 0.000000, -0.020001) 30 O ( 0.000000, 0.000000, 0.022276) 31 O ( 0.000000, 0.000000, -0.023997) 32 O ( 0.000000, 0.000000, -0.024034) 33 O ( 0.000000, 0.000000, -0.009579) 34 O ( 0.000000, 0.000000, 0.005334) 35 O ( 0.000000, 0.000000, -0.000198) 36 O ( 0.000000, 0.000000, -0.000216) 37 O ( 0.000000, 0.000000, 0.003379) 38 O ( 0.000000, 0.000000, 0.025225) 39 O ( 0.000000, 0.000000, -0.004493) 40 O ( 0.000000, 0.000000, -0.004568) 41 O ( 0.000000, 0.000000, 0.030341) 42 O ( 0.000000, 0.000000, 0.030202) 43 O ( 0.000000, 0.000000, 0.162180) 44 O ( 0.000000, 0.000000, 0.161060) 45 O ( 0.000000, 0.000000, 0.159190) 46 Ru ( 0.000000, 0.000000, -0.307274) 47 Ru ( 0.000000, 0.000000, 0.664279) 48 Ru ( 0.000000, 0.000000, -0.067311) 49 Ru ( 0.000000, 0.000000, 0.087329) 50 Ru ( 0.000000, 0.000000, -0.135502) 51 Ru ( 0.000000, 0.000000, -0.039497) 52 Ru ( 0.000000, 0.000000, -0.030701) 53 Ru ( 0.000000, 0.000000, 0.883673) 54 Ru ( 0.000000, 0.000000, -0.374398) 55 Ru ( 0.000000, 0.000000, 0.630122) 56 Ru ( 0.000000, 0.000000, -0.084394) 57 Ru ( 0.000000, 0.000000, 0.042229) 58 Ru ( 0.000000, 0.000000, -0.131660) 59 Ru ( 0.000000, 0.000000, -0.185629) 60 Ru ( 0.000000, 0.000000, -0.003354) 61 Ru ( 0.000000, 0.000000, -0.367468) 62 Ru ( 0.000000, 0.000000, 0.637509) 63 Ru ( 0.000000, 0.000000, -0.065567) 64 Ru ( 0.000000, 0.000000, 0.024783) 65 Ru ( 0.000000, 0.000000, 0.096994) 66 Ru ( 0.000000, 0.000000, -0.260645) 67 Ru ( 0.000000, 0.000000, -0.149431) 68 O ( 0.000000, 0.000000, -0.018806) 69 O ( 0.000000, 0.000000, -0.025948) 70 Ni ( 0.000000, 0.000000, 1.107071) 71 Ni ( 0.000000, 0.000000, -0.305827) 72 O ( 0.000000, 0.000000, 0.013802) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.531894 Potential: -541.695315 External: +0.000000 XC: -382.901800 Entropy (-ST): -0.313688 Local: +23.435952 -------------------------- Free energy: -516.942956 Extrapolated: -516.786112 Dipole-layer corrected work functions: 5.628632, 6.321652 eV Spin contamination: 3.311557 electrons Fermi level: -5.97514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14290 0.32209 -5.95243 0.12945 0 338 -6.04176 0.26375 -5.92243 0.08613 0 339 -6.04052 0.26237 -5.85665 0.02850 0 340 -5.99122 0.19323 -5.83350 0.01852 1 337 -6.13329 0.31980 -6.00247 0.21112 1 338 -6.08783 0.30166 -5.92689 0.09195 1 339 -6.03424 0.25510 -5.83016 0.01739 1 340 -5.92534 0.08990 -5.80762 0.01129 No gap Forces in eV/Ang: 0 O -0.00020 -0.03951 -0.30472 1 O 0.00032 -0.01317 0.43957 2 O -0.46722 0.00109 -0.67025 3 O 0.46730 0.00115 -0.67018 4 O -0.00183 0.03684 -0.00296 5 O -0.00028 -0.01377 0.15018 6 O 0.01850 -0.00310 -0.06695 7 O -0.01903 -0.00303 -0.06883 8 O -0.00580 0.01523 0.06717 9 O -0.00205 -0.01963 0.03268 10 O 0.00323 0.01640 0.01001 11 O -0.00261 0.00590 0.00743 12 O 0.00108 0.01107 -0.00272 13 O 0.02936 0.01544 0.00978 14 O -0.00017 0.02325 -0.32873 15 O 0.00053 0.03103 0.40418 16 O -0.45746 -0.01013 -0.67185 17 O 0.45761 -0.01006 -0.67183 18 O 0.00091 0.00288 0.00521 19 O 0.00087 -0.14554 0.22256 20 O -0.03746 0.00842 -0.05575 21 O 0.03619 0.00774 -0.05805 22 O -0.02648 -0.02055 0.03775 23 O 0.00313 0.04662 0.04503 24 O 0.01493 -0.02187 0.01008 25 O -0.01803 -0.01845 0.00407 26 O -0.02611 -0.01189 -0.01823 27 O 0.06026 0.01514 0.02879 28 O -0.06450 -0.03781 0.00290 29 O 0.00002 0.00594 -0.33305 30 O 0.00059 -0.01917 0.36026 31 O -0.47966 0.01147 -0.66896 32 O 0.47948 0.01145 -0.66879 33 O -0.00350 0.01901 0.01456 34 O -0.00033 0.06733 0.55999 35 O -0.03242 -0.02874 -0.08181 36 O 0.03150 -0.02823 -0.08422 37 O -0.00428 0.07742 -0.05239 38 O -0.00063 0.01312 0.00254 39 O 0.01542 0.01037 -0.00053 40 O -0.01120 0.01164 0.00528 41 O -0.03041 0.01624 0.01723 42 O 0.01722 -0.00923 0.01450 43 O 0.00011 0.00480 1.62459 44 O 0.00005 0.00425 1.62059 45 O 0.00004 0.00119 1.65911 46 Ru 0.00008 -0.01576 1.65723 47 Ru -0.00030 0.01601 -2.53198 48 Ru -0.00104 -0.00167 0.38502 49 Ru 0.00098 0.03718 -0.42136 50 Ru -0.00316 0.01363 -0.03661 51 Ru 0.00076 0.03084 -0.01534 52 Ru -0.00441 -0.00668 -0.00485 53 Ru -0.00829 0.06350 0.00649 54 Ru 0.00000 0.00005 1.64981 55 Ru -0.00046 -0.01330 -2.49016 56 Ru -0.00177 -0.07907 0.44437 57 Ru 0.00186 0.09231 -0.37032 58 Ru -0.00013 -0.02442 -0.00283 59 Ru 0.00044 -0.03016 -0.00204 60 Ru -0.00623 0.00979 -0.00892 61 Ru -0.00000 0.01216 1.65805 62 Ru -0.00029 -0.00732 -2.51451 63 Ru -0.00232 0.04869 0.50742 64 Ru 0.00077 -0.11846 -0.25657 65 Ru 0.00028 0.00889 0.00424 66 Ru 0.00013 0.01703 -0.00683 67 Ru -0.00818 -0.02296 -0.01814 68 O 0.00826 0.00382 0.01770 69 O 0.01355 0.01705 0.03778 70 Ni -0.00761 0.02773 -0.00228 71 Ni -0.00622 -0.02268 0.02251 72 O -0.03773 0.02349 0.01261 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196574 -0.011070 20.162499 ( 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 -0.000943 0.019198 23.358238 ( 0.0000, 0.0000, 0.0000) 9 O 3.196300 -0.013178 22.787595 ( 0.0000, 0.0000, 0.0000) 10 O 1.261636 1.521430 21.390143 ( 0.0000, 0.0000, 0.0000) 11 O 5.131816 1.520022 21.388793 ( 0.0000, 0.0000, 0.0000) 12 O 0.000391 0.084804 25.723655 ( 0.0000, 0.0000, 0.0000) 13 O 4.403016 1.614140 24.686746 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196770 3.099478 20.175943 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.008988 2.991568 23.271015 ( 0.0000, 0.0000, 0.0000) 23 O 3.199468 3.110972 22.722054 ( 0.0000, 0.0000, 0.0000) 24 O 1.238464 4.643893 21.426025 ( 0.0000, 0.0000, 0.0000) 25 O 5.154067 4.643900 21.423915 ( 0.0000, 0.0000, 0.0000) 26 O -0.007891 3.127810 25.820916 ( 0.0000, 0.0000, 0.0000) 27 O 4.434200 4.703472 24.747069 ( 0.0000, 0.0000, 0.0000) 28 O 1.952529 4.689413 24.726135 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195912 6.216182 20.178438 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006433 6.260384 23.445166 ( 0.0000, 0.0000, 0.0000) 38 O 3.197448 6.216773 22.573948 ( 0.0000, 0.0000, 0.0000) 39 O 1.230221 7.754630 21.434259 ( 0.0000, 0.0000, 0.0000) 40 O 5.162547 7.754831 21.431927 ( 0.0000, 0.0000, 0.0000) 41 O 4.437648 7.785389 24.783291 ( 0.0000, 0.0000, 0.0000) 42 O 1.949092 7.776552 24.777429 ( 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 -0.001023 -0.025272 21.396145 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196812 1.538450 21.485997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194277 0.001668 24.943446 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003372 1.671731 24.669009 ( 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 -0.001425 3.084001 21.399314 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196519 4.627628 21.453115 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192521 3.207028 25.000017 ( 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 -0.001799 6.191476 21.460147 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196292 7.802218 21.464173 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002445 7.860049 24.621782 ( 0.0000, 0.0000, 0.0000) 68 O 3.189815 3.083026 26.677966 ( 0.0000, 0.0000, 0.0000) 69 O 3.180880 0.123355 26.635098 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194860 6.222658 24.520529 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005284 4.642895 24.601538 ( 0.0000, 0.0000, 1.1000) 72 O 1.983949 1.619264 24.680622 ( 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 21:51:55 -2.97 +inf -516.946445 3 1 +2.4314 iter: 2 21:52:52 -3.07 -2.53 -517.840992 3 1 +3.0623 iter: 3 21:53:49 -3.33 -2.04 -516.790745 3 1 +2.6641 iter: 4 21:54:46 -4.28 -3.17 -516.785202 2 1 +2.6992 iter: 5 21:55:44 -4.62 -3.34 -516.783126 2 1 +2.7250 iter: 6 21:56:41 -4.83 -3.50 -516.782545 2 1 +2.7150 iter: 7 21:57:38 -5.07 -3.61 -516.782263 2 1 +2.7017 iter: 8 21:58:35 -5.45 -3.70 -516.782461 2 1 +2.6903 iter: 9 21:59:32 -5.70 -3.76 -516.782566 2 1 +2.6809 iter: 10 22:00:29 -6.34 -3.71 -516.782475 2 1 +2.6820 iter: 11 22:01:27 -6.19 -3.84 -516.782534 2 1 +2.6771 iter: 12 22:02:24 -5.69 -3.88 -516.782655 2 1 +2.6692 iter: 13 22:03:21 -5.67 -4.03 -516.782640 2 1 +2.6636 iter: 14 22:04:18 -5.97 -4.03 -516.782827 2 1 +2.6653 iter: 15 22:05:16 -6.35 -4.02 -516.782633 2 1 +2.6606 Converged after 15 iterations. Dipole moment: (-54.638908, -57.987352, -0.233042) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.666234) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009832) 1 O ( 0.000000, 0.000000, 0.028021) 2 O ( 0.000000, 0.000000, -0.023612) 3 O ( 0.000000, 0.000000, -0.023601) 4 O ( 0.000000, 0.000000, -0.023204) 5 O ( 0.000000, 0.000000, 0.012769) 6 O ( 0.000000, 0.000000, -0.000092) 7 O ( 0.000000, 0.000000, -0.000150) 8 O ( 0.000000, 0.000000, -0.034145) 9 O ( 0.000000, 0.000000, -0.020227) 10 O ( 0.000000, 0.000000, -0.001552) 11 O ( 0.000000, 0.000000, -0.001712) 12 O ( 0.000000, 0.000000, 0.089592) 13 O ( 0.000000, 0.000000, 0.013301) 14 O ( 0.000000, 0.000000, -0.015580) 15 O ( 0.000000, 0.000000, 0.025943) 16 O ( 0.000000, 0.000000, -0.025607) 17 O ( 0.000000, 0.000000, -0.025574) 18 O ( 0.000000, 0.000000, -0.012663) 19 O ( 0.000000, 0.000000, 0.004816) 20 O ( 0.000000, 0.000000, -0.001060) 21 O ( 0.000000, 0.000000, -0.001052) 22 O ( 0.000000, 0.000000, -0.052151) 23 O ( 0.000000, 0.000000, -0.014765) 24 O ( 0.000000, 0.000000, 0.002723) 25 O ( 0.000000, 0.000000, 0.002492) 26 O ( 0.000000, 0.000000, 0.226589) 27 O ( 0.000000, 0.000000, 0.037210) 28 O ( 0.000000, 0.000000, 0.035681) 29 O ( 0.000000, 0.000000, -0.019896) 30 O ( 0.000000, 0.000000, 0.022371) 31 O ( 0.000000, 0.000000, -0.023695) 32 O ( 0.000000, 0.000000, -0.023740) 33 O ( 0.000000, 0.000000, -0.009625) 34 O ( 0.000000, 0.000000, 0.005232) 35 O ( 0.000000, 0.000000, -0.000208) 36 O ( 0.000000, 0.000000, -0.000218) 37 O ( 0.000000, 0.000000, 0.004150) 38 O ( 0.000000, 0.000000, 0.024897) 39 O ( 0.000000, 0.000000, -0.004632) 40 O ( 0.000000, 0.000000, -0.004773) 41 O ( 0.000000, 0.000000, 0.030741) 42 O ( 0.000000, 0.000000, 0.030367) 43 O ( 0.000000, 0.000000, 0.162215) 44 O ( 0.000000, 0.000000, 0.160980) 45 O ( 0.000000, 0.000000, 0.159055) 46 Ru ( 0.000000, 0.000000, -0.304505) 47 Ru ( 0.000000, 0.000000, 0.664470) 48 Ru ( 0.000000, 0.000000, -0.066796) 49 Ru ( 0.000000, 0.000000, 0.086645) 50 Ru ( 0.000000, 0.000000, -0.135312) 51 Ru ( 0.000000, 0.000000, -0.044223) 52 Ru ( 0.000000, 0.000000, -0.030584) 53 Ru ( 0.000000, 0.000000, 0.874119) 54 Ru ( 0.000000, 0.000000, -0.371021) 55 Ru ( 0.000000, 0.000000, 0.629347) 56 Ru ( 0.000000, 0.000000, -0.083627) 57 Ru ( 0.000000, 0.000000, 0.042252) 58 Ru ( 0.000000, 0.000000, -0.127719) 59 Ru ( 0.000000, 0.000000, -0.189557) 60 Ru ( 0.000000, 0.000000, -0.003193) 61 Ru ( 0.000000, 0.000000, -0.363849) 62 Ru ( 0.000000, 0.000000, 0.639053) 63 Ru ( 0.000000, 0.000000, -0.064964) 64 Ru ( 0.000000, 0.000000, 0.024338) 65 Ru ( 0.000000, 0.000000, 0.094041) 66 Ru ( 0.000000, 0.000000, -0.256977) 67 Ru ( 0.000000, 0.000000, -0.145411) 68 O ( 0.000000, 0.000000, -0.018873) 69 O ( 0.000000, 0.000000, -0.026206) 70 Ni ( 0.000000, 0.000000, 1.110037) 71 Ni ( 0.000000, 0.000000, -0.307991) 72 O ( 0.000000, 0.000000, 0.013791) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.213518 Potential: -541.476551 External: +0.000000 XC: -382.810704 Entropy (-ST): -0.313494 Local: +23.447851 -------------------------- Free energy: -516.939380 Extrapolated: -516.782633 Dipole-layer corrected work functions: 5.628386, 6.335415 eV Spin contamination: 3.295523 electrons Fermi level: -5.98190 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14649 0.32138 -5.95853 0.12842 0 338 -6.04849 0.26371 -5.92832 0.08504 0 339 -6.04750 0.26261 -5.86384 0.02872 0 340 -5.99755 0.19254 -5.84037 0.01857 1 337 -6.13969 0.31971 -6.00886 0.21053 1 338 -6.09500 0.30189 -5.93330 0.09150 1 339 -6.04040 0.25439 -5.83738 0.01754 1 340 -5.93451 0.09311 -5.81409 0.01123 No gap Forces in eV/Ang: 0 O -0.00028 -0.03868 -0.30344 1 O 0.00063 -0.01437 0.44013 2 O -0.46745 0.00180 -0.66962 3 O 0.46749 0.00188 -0.66948 4 O -0.00011 -0.05705 0.05948 5 O 0.00051 -0.01803 0.17092 6 O 0.02415 -0.00077 -0.07628 7 O -0.02438 -0.00029 -0.07808 8 O -0.00559 0.03745 -0.06253 9 O 0.00365 0.00565 -0.05860 10 O -0.05426 0.01740 0.01391 11 O 0.05084 0.01316 0.00741 12 O 0.00192 0.05902 0.13055 13 O 0.10759 0.05402 -0.01035 14 O -0.00022 0.02027 -0.32867 15 O 0.00037 0.03137 0.40642 16 O -0.45807 -0.01059 -0.67126 17 O 0.45817 -0.01046 -0.67124 18 O -0.00045 0.02300 0.03985 19 O 0.00155 -0.15091 0.22997 20 O -0.03742 0.00806 -0.05217 21 O 0.03623 0.00674 -0.05418 22 O -0.02726 -0.05967 0.06247 23 O 0.00067 -0.00695 -0.08416 24 O 0.03823 0.06122 -0.00371 25 O -0.04471 0.06799 -0.01076 26 O -0.02747 -0.04222 -0.05438 27 O 0.01057 -0.00938 0.01742 28 O -0.03259 0.02746 0.01495 29 O -0.00005 0.00635 -0.33336 30 O 0.00069 -0.01902 0.36118 31 O -0.48023 0.01102 -0.66821 32 O 0.48003 0.01100 -0.66801 33 O -0.00322 0.00269 0.02221 34 O -0.00044 0.06700 0.58569 35 O -0.03500 -0.02374 -0.07497 36 O 0.03385 -0.02314 -0.07853 37 O -0.01436 -0.00480 0.07867 38 O -0.00223 -0.00760 0.07451 39 O 0.03095 -0.00050 -0.03745 40 O -0.03127 0.00238 -0.03032 41 O -0.00887 -0.05131 0.00735 42 O 0.04445 -0.03684 0.00994 43 O 0.00006 0.00552 1.62414 44 O 0.00008 0.00329 1.62189 45 O -0.00008 -0.00038 1.65900 46 Ru 0.00013 -0.01570 1.65707 47 Ru -0.00026 0.01352 -2.53095 48 Ru -0.00165 0.00869 0.36506 49 Ru 0.00021 0.03703 -0.41899 50 Ru 0.00367 0.08770 -0.00976 51 Ru 0.00067 0.03750 0.09733 52 Ru -0.03416 0.02026 0.15951 53 Ru -0.02164 0.11637 -0.00469 54 Ru 0.00005 -0.00082 1.64783 55 Ru -0.00030 -0.01018 -2.49068 56 Ru -0.00136 -0.07553 0.43262 57 Ru 0.00145 0.09561 -0.36380 58 Ru -0.00331 -0.09491 0.02507 59 Ru 0.00046 -0.03524 0.00499 60 Ru 0.02022 0.06308 0.11161 61 Ru 0.00001 0.01293 1.65526 62 Ru -0.00031 -0.00797 -2.51494 63 Ru -0.00248 0.04683 0.50186 64 Ru 0.00089 -0.11975 -0.25216 65 Ru 0.00177 -0.03237 -0.05391 66 Ru 0.00184 0.08083 -0.02153 67 Ru -0.02004 -0.07160 -0.01620 68 O 0.00698 0.01554 -0.10543 69 O 0.01407 -0.02011 -0.09819 70 Ni -0.01542 -0.00957 -0.02010 71 Ni -0.01057 0.01084 -0.00388 72 O -0.09610 0.02844 -0.00552 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196706 -0.014560 20.163715 ( 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 -0.001084 0.018390 23.356016 ( 0.0000, 0.0000, 0.0000) 9 O 3.196838 -0.012507 22.785806 ( 0.0000, 0.0000, 0.0000) 10 O 1.260722 1.521236 21.389462 ( 0.0000, 0.0000, 0.0000) 11 O 5.132721 1.520311 21.388139 ( 0.0000, 0.0000, 0.0000) 12 O 0.000065 0.086595 25.727348 ( 0.0000, 0.0000, 0.0000) 13 O 4.404901 1.615119 24.686092 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196621 3.100037 20.176741 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007511 2.989162 23.270553 ( 0.0000, 0.0000, 0.0000) 23 O 3.198991 3.109770 22.717798 ( 0.0000, 0.0000, 0.0000) 24 O 1.239035 4.645770 21.425320 ( 0.0000, 0.0000, 0.0000) 25 O 5.153587 4.645701 21.423405 ( 0.0000, 0.0000, 0.0000) 26 O -0.006652 3.128210 25.817265 ( 0.0000, 0.0000, 0.0000) 27 O 4.433923 4.701872 24.746070 ( 0.0000, 0.0000, 0.0000) 28 O 1.953366 4.691456 24.727269 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195995 6.215830 20.179093 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006259 6.258655 23.448216 ( 0.0000, 0.0000, 0.0000) 38 O 3.197380 6.216396 22.575968 ( 0.0000, 0.0000, 0.0000) 39 O 1.230480 7.754123 21.432919 ( 0.0000, 0.0000, 0.0000) 40 O 5.162061 7.754334 21.430440 ( 0.0000, 0.0000, 0.0000) 41 O 4.438238 7.782924 24.782670 ( 0.0000, 0.0000, 0.0000) 42 O 1.950233 7.775788 24.776970 ( 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 -0.001024 -0.024603 21.395067 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196774 1.538094 21.486602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194383 0.001344 24.944842 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003101 1.672149 24.668679 ( 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 -0.001354 3.083232 21.399306 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196528 4.627498 21.452917 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193075 3.207463 25.001109 ( 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 -0.001786 6.191327 21.459315 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196272 7.802526 21.464699 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002208 7.859892 24.622369 ( 0.0000, 0.0000, 0.0000) 68 O 3.189354 3.083057 26.676993 ( 0.0000, 0.0000, 0.0000) 69 O 3.180471 0.120280 26.634116 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195204 6.221675 24.520242 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004751 4.643841 24.600003 ( 0.0000, 0.0000, 1.1000) 72 O 1.983266 1.619176 24.679678 ( 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 22:07:43 -3.43 +inf -516.844367 3 1 +2.5359 iter: 2 22:08:36 -3.54 -2.75 -517.083291 3 1 +2.8338 iter: 3 22:09:31 -3.79 -2.36 -516.788009 3 1 +2.6508 iter: 4 22:10:29 -4.67 -3.41 -516.786239 2 1 +2.6667 iter: 5 22:11:26 -4.97 -3.55 -516.785653 2 1 +2.6765 iter: 6 22:12:23 -5.27 -3.73 -516.785772 2 1 +2.6795 iter: 7 22:13:20 -5.62 -3.80 -516.785916 2 1 +2.6700 iter: 8 22:14:17 -5.99 -3.72 -516.785784 2 1 +2.6750 iter: 9 22:15:15 -6.16 -3.87 -516.785741 2 1 +2.6729 iter: 10 22:16:12 -6.26 -3.93 -516.785876 2 1 +2.6663 iter: 11 22:17:09 -6.01 -3.98 -516.786137 2 1 +2.6479 iter: 12 22:18:07 -6.42 -3.87 -516.785911 2 1 +2.6571 iter: 13 22:19:04 -6.34 -4.10 -516.785897 2 1 +2.6515 Converged after 13 iterations. Dipole moment: (-54.815153, -57.714346, -0.229741) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.655836) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009997) 1 O ( 0.000000, 0.000000, 0.027949) 2 O ( 0.000000, 0.000000, -0.023894) 3 O ( 0.000000, 0.000000, -0.023882) 4 O ( 0.000000, 0.000000, -0.023588) 5 O ( 0.000000, 0.000000, 0.012810) 6 O ( 0.000000, 0.000000, -0.000145) 7 O ( 0.000000, 0.000000, -0.000202) 8 O ( 0.000000, 0.000000, -0.033934) 9 O ( 0.000000, 0.000000, -0.020258) 10 O ( 0.000000, 0.000000, -0.001527) 11 O ( 0.000000, 0.000000, -0.001660) 12 O ( 0.000000, 0.000000, 0.090127) 13 O ( 0.000000, 0.000000, 0.013333) 14 O ( 0.000000, 0.000000, -0.015763) 15 O ( 0.000000, 0.000000, 0.025880) 16 O ( 0.000000, 0.000000, -0.025882) 17 O ( 0.000000, 0.000000, -0.025855) 18 O ( 0.000000, 0.000000, -0.012551) 19 O ( 0.000000, 0.000000, 0.004869) 20 O ( 0.000000, 0.000000, -0.001097) 21 O ( 0.000000, 0.000000, -0.001092) 22 O ( 0.000000, 0.000000, -0.052775) 23 O ( 0.000000, 0.000000, -0.014874) 24 O ( 0.000000, 0.000000, 0.002824) 25 O ( 0.000000, 0.000000, 0.002627) 26 O ( 0.000000, 0.000000, 0.226099) 27 O ( 0.000000, 0.000000, 0.036953) 28 O ( 0.000000, 0.000000, 0.035692) 29 O ( 0.000000, 0.000000, -0.020158) 30 O ( 0.000000, 0.000000, 0.022241) 31 O ( 0.000000, 0.000000, -0.023991) 32 O ( 0.000000, 0.000000, -0.024032) 33 O ( 0.000000, 0.000000, -0.009565) 34 O ( 0.000000, 0.000000, 0.005446) 35 O ( 0.000000, 0.000000, -0.000221) 36 O ( 0.000000, 0.000000, -0.000233) 37 O ( 0.000000, 0.000000, 0.003637) 38 O ( 0.000000, 0.000000, 0.025071) 39 O ( 0.000000, 0.000000, -0.004577) 40 O ( 0.000000, 0.000000, -0.004689) 41 O ( 0.000000, 0.000000, 0.030619) 42 O ( 0.000000, 0.000000, 0.030415) 43 O ( 0.000000, 0.000000, 0.162373) 44 O ( 0.000000, 0.000000, 0.161265) 45 O ( 0.000000, 0.000000, 0.159430) 46 Ru ( 0.000000, 0.000000, -0.308372) 47 Ru ( 0.000000, 0.000000, 0.665396) 48 Ru ( 0.000000, 0.000000, -0.067181) 49 Ru ( 0.000000, 0.000000, 0.087449) 50 Ru ( 0.000000, 0.000000, -0.135702) 51 Ru ( 0.000000, 0.000000, -0.042657) 52 Ru ( 0.000000, 0.000000, -0.031173) 53 Ru ( 0.000000, 0.000000, 0.879663) 54 Ru ( 0.000000, 0.000000, -0.374973) 55 Ru ( 0.000000, 0.000000, 0.630735) 56 Ru ( 0.000000, 0.000000, -0.084130) 57 Ru ( 0.000000, 0.000000, 0.042487) 58 Ru ( 0.000000, 0.000000, -0.130471) 59 Ru ( 0.000000, 0.000000, -0.188373) 60 Ru ( 0.000000, 0.000000, -0.003121) 61 Ru ( 0.000000, 0.000000, -0.368109) 62 Ru ( 0.000000, 0.000000, 0.639973) 63 Ru ( 0.000000, 0.000000, -0.066162) 64 Ru ( 0.000000, 0.000000, 0.024995) 65 Ru ( 0.000000, 0.000000, 0.095339) 66 Ru ( 0.000000, 0.000000, -0.259821) 67 Ru ( 0.000000, 0.000000, -0.144834) 68 O ( 0.000000, 0.000000, -0.018880) 69 O ( 0.000000, 0.000000, -0.026281) 70 Ni ( 0.000000, 0.000000, 1.108088) 71 Ni ( 0.000000, 0.000000, -0.307986) 72 O ( 0.000000, 0.000000, 0.013804) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.864562 Potential: -542.022903 External: +0.000000 XC: -382.910837 Entropy (-ST): -0.313484 Local: +23.440023 -------------------------- Free energy: -516.942640 Extrapolated: -516.785897 Dipole-layer corrected work functions: 5.628057, 6.325072 eV Spin contamination: 3.318613 electrons Fermi level: -5.97656 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14223 0.32163 -5.95462 0.13067 0 338 -6.04265 0.26316 -5.92311 0.08519 0 339 -6.04112 0.26145 -5.85838 0.02866 0 340 -5.99289 0.19364 -5.83565 0.01878 1 337 -6.13382 0.31957 -6.00432 0.21178 1 338 -6.08937 0.30173 -5.92829 0.09193 1 339 -6.03457 0.25379 -5.83231 0.01763 1 340 -5.92965 0.09374 -5.80829 0.01113 No gap Forces in eV/Ang: 0 O -0.00033 -0.04032 -0.30145 1 O 0.00050 -0.01525 0.44464 2 O -0.46431 0.00160 -0.67012 3 O 0.46435 0.00169 -0.67004 4 O 0.00028 -0.09241 0.04840 5 O 0.00009 -0.01343 0.16088 6 O 0.01763 -0.00273 -0.06154 7 O -0.01794 -0.00284 -0.06348 8 O -0.00618 -0.00499 -0.03590 9 O 0.01163 0.01487 -0.07278 10 O -0.04460 0.00677 -0.01634 11 O 0.04388 0.01496 -0.01842 12 O -0.00424 0.06843 0.11701 13 O 0.09238 0.05724 -0.01783 14 O -0.00022 0.02347 -0.32759 15 O 0.00045 0.03141 0.40870 16 O -0.45533 -0.01054 -0.67170 17 O 0.45547 -0.01045 -0.67165 18 O -0.00124 0.02824 0.01557 19 O 0.00135 -0.14387 0.22762 20 O -0.03644 0.00791 -0.05321 21 O 0.03527 0.00719 -0.05571 22 O 0.00415 -0.08977 0.01304 23 O -0.01044 -0.02838 -0.13779 24 O 0.03317 0.07193 -0.00037 25 O -0.03330 0.07301 -0.00098 26 O -0.00488 -0.02088 -0.08260 27 O -0.00393 -0.03919 -0.00338 28 O -0.01327 0.04999 0.00188 29 O -0.00004 0.00662 -0.33169 30 O 0.00064 -0.01832 0.36313 31 O -0.47807 0.01128 -0.66833 32 O 0.47790 0.01126 -0.66816 33 O -0.00165 -0.01195 0.03718 34 O -0.00026 0.06446 0.58715 35 O -0.03197 -0.02594 -0.08227 36 O 0.03087 -0.02527 -0.08467 37 O -0.00278 -0.03451 0.10584 38 O -0.00188 -0.00707 0.09942 39 O 0.02143 -0.01522 -0.02246 40 O -0.02667 -0.01417 -0.02058 41 O 0.00349 -0.06199 -0.01098 42 O 0.05496 -0.01065 -0.00716 43 O 0.00010 0.00539 1.61994 44 O 0.00003 0.00326 1.61692 45 O -0.00002 0.00070 1.65364 46 Ru 0.00013 -0.01603 1.64992 47 Ru -0.00023 0.01433 -2.53029 48 Ru -0.00152 0.01005 0.38219 49 Ru 0.00067 0.03723 -0.42178 50 Ru 0.00004 0.01743 0.00336 51 Ru 0.00149 0.02209 0.02754 52 Ru -0.00752 0.02198 0.02698 53 Ru -0.01615 0.04126 0.02423 54 Ru 0.00002 -0.00056 1.63972 55 Ru -0.00041 -0.01104 -2.48828 56 Ru -0.00148 -0.08140 0.44489 57 Ru 0.00156 0.09245 -0.36213 58 Ru -0.00343 -0.02406 0.00756 59 Ru 0.00045 -0.00154 0.01124 60 Ru 0.00050 0.03143 0.03171 61 Ru 0.00000 0.01288 1.64860 62 Ru -0.00030 -0.00738 -2.51153 63 Ru -0.00248 0.04600 0.50729 64 Ru 0.00099 -0.11820 -0.25504 65 Ru 0.00008 -0.00117 -0.00367 66 Ru 0.00061 0.02769 0.00003 67 Ru -0.01600 0.00906 -0.02585 68 O -0.00246 0.00245 -0.05074 69 O 0.00962 -0.04284 -0.02598 70 Ni -0.00917 0.01109 -0.02552 71 Ni -0.00657 -0.01323 -0.00275 72 O -0.06277 0.00934 -0.01931 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197881 -0.046326 20.175823 ( 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 -0.002499 0.013926 23.333450 ( 0.0000, 0.0000, 0.0000) 9 O 3.201583 -0.006416 22.769050 ( 0.0000, 0.0000, 0.0000) 10 O 1.251548 1.520030 21.384417 ( 0.0000, 0.0000, 0.0000) 11 O 5.141655 1.523024 21.383090 ( 0.0000, 0.0000, 0.0000) 12 O -0.002813 0.103707 25.762874 ( 0.0000, 0.0000, 0.0000) 13 O 4.423795 1.624970 24.680005 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195256 3.105484 20.184953 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004851 2.966599 23.267437 ( 0.0000, 0.0000, 0.0000) 23 O 3.194895 3.099383 22.679388 ( 0.0000, 0.0000, 0.0000) 24 O 1.244987 4.663018 21.418876 ( 0.0000, 0.0000, 0.0000) 25 O 5.148309 4.662544 21.418418 ( 0.0000, 0.0000, 0.0000) 26 O 0.003728 3.132108 25.783339 ( 0.0000, 0.0000, 0.0000) 27 O 4.432345 4.688221 24.737794 ( 0.0000, 0.0000, 0.0000) 28 O 1.959614 4.710100 24.738282 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196664 6.213064 20.185251 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005117 6.244431 23.476073 ( 0.0000, 0.0000, 0.0000) 38 O 3.196705 6.212892 22.593979 ( 0.0000, 0.0000, 0.0000) 39 O 1.233614 7.749917 21.419422 ( 0.0000, 0.0000, 0.0000) 40 O 5.156889 7.750359 21.415863 ( 0.0000, 0.0000, 0.0000) 41 O 4.443260 7.760142 24.777387 ( 0.0000, 0.0000, 0.0000) 42 O 1.960767 7.767722 24.773123 ( 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 -0.000811 -0.016064 21.383923 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196364 1.535743 21.495029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193799 -0.000330 24.963585 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000899 1.679397 24.665144 ( 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 -0.000751 3.074206 21.400248 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196613 4.624696 21.451096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199052 3.212599 25.014302 ( 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 -0.001582 6.188477 21.449655 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196077 7.808193 21.468379 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000372 7.856790 24.626296 ( 0.0000, 0.0000, 0.0000) 68 O 3.185422 3.083621 26.665394 ( 0.0000, 0.0000, 0.0000) 69 O 3.177030 0.092924 26.622287 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197918 6.212299 24.516580 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000013 4.652663 24.584682 ( 0.0000, 0.0000, 1.1000) 72 O 1.974896 1.619546 24.671142 ( 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 22:21:33 -1.47 +inf -517.579622 4 1 +2.0804 iter: 2 22:22:30 -2.10 -2.14 -521.728087 3 1 +2.2749 iter: 3 22:23:27 -2.53 -1.71 -517.236853 4 1 +1.9604 iter: 4 22:24:24 -2.99 -2.23 -516.945401 2 1 +2.1940 iter: 5 22:25:22 -3.30 -2.39 -516.769396 3 1 +2.4937 iter: 6 22:26:18 -3.51 -2.57 -516.673996 3 1 +2.6474 iter: 7 22:27:16 -4.09 -2.77 -516.675851 2 1 +2.6507 iter: 8 22:28:13 -3.91 -2.77 -516.657628 3 1 +2.9524 iter: 9 22:29:10 -4.09 -2.83 -516.661646 2 1 +2.7283 iter: 10 22:30:07 -3.97 -2.90 -516.668130 3 1 +2.6756 iter: 11 22:31:04 -3.98 -3.01 -516.672222 2 1 +2.6784 iter: 12 22:32:01 -4.07 -3.07 -516.678400 2 1 +2.6538 iter: 13 22:32:58 -4.75 -2.98 -516.671393 2 1 +2.6796 iter: 14 22:33:55 -4.31 -3.12 -516.669677 2 1 +2.6774 iter: 15 22:34:52 -4.00 -3.23 -516.668750 2 1 +2.6810 iter: 16 22:35:49 -4.42 -3.35 -516.667773 2 1 +2.6769 iter: 17 22:36:46 -4.75 -3.40 -516.668916 2 1 +2.6917 iter: 18 22:37:43 -5.35 -3.38 -516.667837 2 1 +2.6717 iter: 19 22:38:40 -5.51 -3.45 -516.667483 2 1 +2.6717 iter: 20 22:39:38 -5.56 -3.56 -516.667611 2 1 +2.6730 iter: 21 22:40:35 -5.79 -3.60 -516.667951 2 1 +2.6710 iter: 22 22:41:32 -5.84 -3.64 -516.668238 2 1 +2.6584 iter: 23 22:42:29 -6.22 -3.61 -516.668034 2 1 +2.6629 iter: 24 22:43:26 -5.66 -3.68 -516.668010 2 1 +2.6611 iter: 25 22:44:24 -5.57 -3.84 -516.667942 2 1 +2.6634 iter: 26 22:45:21 -5.80 -3.97 -516.667977 2 1 +2.6609 iter: 27 22:46:18 -5.97 -3.98 -516.667842 2 1 +2.6648 iter: 28 22:47:15 -6.29 -4.07 -516.667795 2 1 +2.6646 Converged after 28 iterations. Dipole moment: (-56.232947, -55.315256, -0.191834) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.663619) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010367) 1 O ( 0.000000, 0.000000, 0.027960) 2 O ( 0.000000, 0.000000, -0.024566) 3 O ( 0.000000, 0.000000, -0.024573) 4 O ( 0.000000, 0.000000, -0.027814) 5 O ( 0.000000, 0.000000, 0.012411) 6 O ( 0.000000, 0.000000, -0.000500) 7 O ( 0.000000, 0.000000, -0.000535) 8 O ( 0.000000, 0.000000, -0.031522) 9 O ( 0.000000, 0.000000, -0.020599) 10 O ( 0.000000, 0.000000, -0.001516) 11 O ( 0.000000, 0.000000, -0.001463) 12 O ( 0.000000, 0.000000, 0.088238) 13 O ( 0.000000, 0.000000, 0.013685) 14 O ( 0.000000, 0.000000, -0.016144) 15 O ( 0.000000, 0.000000, 0.025843) 16 O ( 0.000000, 0.000000, -0.026346) 17 O ( 0.000000, 0.000000, -0.026399) 18 O ( 0.000000, 0.000000, -0.011693) 19 O ( 0.000000, 0.000000, 0.004696) 20 O ( 0.000000, 0.000000, -0.001289) 21 O ( 0.000000, 0.000000, -0.001309) 22 O ( 0.000000, 0.000000, -0.048368) 23 O ( 0.000000, 0.000000, -0.015187) 24 O ( 0.000000, 0.000000, 0.003451) 25 O ( 0.000000, 0.000000, 0.003506) 26 O ( 0.000000, 0.000000, 0.229849) 27 O ( 0.000000, 0.000000, 0.035351) 28 O ( 0.000000, 0.000000, 0.037137) 29 O ( 0.000000, 0.000000, -0.021155) 30 O ( 0.000000, 0.000000, 0.021735) 31 O ( 0.000000, 0.000000, -0.024732) 32 O ( 0.000000, 0.000000, -0.024738) 33 O ( 0.000000, 0.000000, -0.009059) 34 O ( 0.000000, 0.000000, 0.005900) 35 O ( 0.000000, 0.000000, -0.000152) 36 O ( 0.000000, 0.000000, -0.000193) 37 O ( 0.000000, 0.000000, -0.000494) 38 O ( 0.000000, 0.000000, 0.029064) 39 O ( 0.000000, 0.000000, -0.003599) 40 O ( 0.000000, 0.000000, -0.003512) 41 O ( 0.000000, 0.000000, 0.028661) 42 O ( 0.000000, 0.000000, 0.029831) 43 O ( 0.000000, 0.000000, 0.162554) 44 O ( 0.000000, 0.000000, 0.161509) 45 O ( 0.000000, 0.000000, 0.160172) 46 Ru ( 0.000000, 0.000000, -0.317752) 47 Ru ( 0.000000, 0.000000, 0.665283) 48 Ru ( 0.000000, 0.000000, -0.069319) 49 Ru ( 0.000000, 0.000000, 0.089902) 50 Ru ( 0.000000, 0.000000, -0.130002) 51 Ru ( 0.000000, 0.000000, -0.020085) 52 Ru ( 0.000000, 0.000000, -0.027078) 53 Ru ( 0.000000, 0.000000, 0.901999) 54 Ru ( 0.000000, 0.000000, -0.382181) 55 Ru ( 0.000000, 0.000000, 0.636158) 56 Ru ( 0.000000, 0.000000, -0.088727) 57 Ru ( 0.000000, 0.000000, 0.043831) 58 Ru ( 0.000000, 0.000000, -0.154897) 59 Ru ( 0.000000, 0.000000, -0.175234) 60 Ru ( 0.000000, 0.000000, -0.004798) 61 Ru ( 0.000000, 0.000000, -0.376152) 62 Ru ( 0.000000, 0.000000, 0.639991) 63 Ru ( 0.000000, 0.000000, -0.074372) 64 Ru ( 0.000000, 0.000000, 0.024722) 65 Ru ( 0.000000, 0.000000, 0.110486) 66 Ru ( 0.000000, 0.000000, -0.282077) 67 Ru ( 0.000000, 0.000000, -0.168343) 68 O ( 0.000000, 0.000000, -0.020066) 69 O ( 0.000000, 0.000000, -0.023093) 70 Ni ( 0.000000, 0.000000, 1.091400) 71 Ni ( 0.000000, 0.000000, -0.272903) 72 O ( 0.000000, 0.000000, 0.013864) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +390.986207 Potential: -546.960377 External: +0.000000 XC: -383.872338 Entropy (-ST): -0.317028 Local: +23.337228 -------------------------- Free energy: -516.826309 Extrapolated: -516.667795 Dipole-layer corrected work functions: 5.632364, 6.214371 eV Spin contamination: 3.358144 electrons Fermi level: -5.92337 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09826 0.32354 -5.90398 0.13475 0 338 -5.98876 0.26238 -5.87546 0.09242 0 339 -5.98742 0.26088 -5.80168 0.02688 0 340 -5.94175 0.19696 -5.78586 0.02003 1 337 -6.07847 0.31899 -5.95165 0.21259 1 338 -6.03377 0.30032 -5.87501 0.09182 1 339 -5.98088 0.25318 -5.77844 0.01741 1 340 -5.87394 0.09040 -5.75834 0.01185 No gap Forces in eV/Ang: 0 O -0.00040 -0.04545 -0.31126 1 O -0.00067 -0.00467 0.46896 2 O -0.45739 0.00062 -0.67639 3 O 0.45736 0.00064 -0.67640 4 O -0.00618 0.41005 -0.28914 5 O -0.00059 0.02037 0.04465 6 O 0.00739 -0.00942 -0.04244 7 O -0.00888 -0.01085 -0.04482 8 O -0.00054 -0.05258 0.38030 9 O -0.01144 -0.05532 0.31186 10 O 0.22172 -0.00965 -0.00731 11 O -0.21263 -0.03760 0.01194 12 O 0.01495 -0.17432 -0.53104 13 O -0.48133 -0.00818 0.11115 14 O -0.00043 0.04134 -0.33116 15 O 0.00147 0.02319 0.42149 16 O -0.45084 -0.00999 -0.68045 17 O 0.45114 -0.01007 -0.68036 18 O 0.01033 -0.03935 -0.15676 19 O -0.00419 -0.12546 0.22974 20 O -0.04270 0.01147 -0.05322 21 O 0.04132 0.01257 -0.05732 22 O -0.03416 0.29073 -0.22811 23 O 0.01392 0.16671 0.38807 24 O -0.12394 -0.27247 0.03643 25 O 0.13103 -0.28592 0.04368 26 O -0.01685 0.27658 0.34430 27 O 0.09666 0.01165 -0.03365 28 O -0.01222 -0.16347 0.03518 29 O -0.00004 0.00087 -0.34284 30 O 0.00044 -0.01947 0.36634 31 O -0.47274 0.01288 -0.67746 32 O 0.47276 0.01282 -0.67731 33 O -0.00154 0.06546 -0.11017 34 O -0.00023 0.06046 0.52580 35 O -0.03082 -0.04274 -0.09393 36 O 0.03073 -0.04203 -0.09411 37 O 0.02360 0.26176 -0.43936 38 O 0.01281 0.07394 -0.33124 39 O -0.06515 0.06690 0.05939 40 O 0.10411 0.06562 0.07121 41 O -0.09817 0.25638 0.13734 42 O -0.11298 0.16687 0.06778 43 O 0.00015 0.00670 1.62660 44 O -0.00004 0.00670 1.61980 45 O 0.00029 0.00509 1.65179 46 Ru 0.00001 -0.01681 1.63449 47 Ru -0.00020 0.02138 -2.53853 48 Ru 0.00307 -0.10050 0.44288 49 Ru 0.00311 0.05088 -0.45709 50 Ru -0.02770 -0.44761 0.07112 51 Ru 0.00015 -0.14855 -0.39535 52 Ru 0.10762 -0.21438 -1.51859 53 Ru 0.05301 -0.60570 0.07023 54 Ru -0.00015 0.00262 1.62027 55 Ru -0.00121 -0.01039 -2.49321 56 Ru -0.00489 -0.05858 0.47405 57 Ru 0.00241 0.06228 -0.37597 58 Ru 0.01091 0.40867 -0.08525 59 Ru -0.00814 0.26554 -0.02703 60 Ru -0.06908 -0.07938 -1.02938 61 Ru -0.00003 0.01031 1.63687 62 Ru -0.00031 -0.01560 -2.51227 63 Ru -0.00077 0.06163 0.58475 64 Ru -0.00050 -0.11111 -0.27175 65 Ru -0.01266 0.23997 0.12064 66 Ru 0.00257 -0.34900 0.06124 67 Ru 0.03526 0.21498 0.13443 68 O -0.00996 -0.06174 1.05043 69 O 0.03819 0.13646 1.36573 70 Ni 0.03603 0.12539 0.10644 71 Ni 0.00856 -0.01856 0.22358 72 O 0.39036 -0.00634 0.10160 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196899 -0.020745 20.165242 ( 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 -0.001336 0.015933 23.353350 ( 0.0000, 0.0000, 0.0000) 9 O 3.197919 -0.010959 22.782456 ( 0.0000, 0.0000, 0.0000) 10 O 1.259519 1.520739 21.387630 ( 0.0000, 0.0000, 0.0000) 11 O 5.133985 1.520898 21.386492 ( 0.0000, 0.0000, 0.0000) 12 O -0.000691 0.089740 25.732949 ( 0.0000, 0.0000, 0.0000) 13 O 4.407403 1.617152 24.684954 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196377 3.101169 20.177219 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004582 2.984814 23.268481 ( 0.0000, 0.0000, 0.0000) 23 O 3.197925 3.107216 22.709219 ( 0.0000, 0.0000, 0.0000) 24 O 1.239770 4.649247 21.424351 ( 0.0000, 0.0000, 0.0000) 25 O 5.153148 4.648894 21.422898 ( 0.0000, 0.0000, 0.0000) 26 O -0.004468 3.129538 25.811300 ( 0.0000, 0.0000, 0.0000) 27 O 4.432863 4.698549 24.744201 ( 0.0000, 0.0000, 0.0000) 28 O 1.955206 4.695379 24.728548 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196136 6.214825 20.180670 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005750 6.255025 23.454097 ( 0.0000, 0.0000, 0.0000) 38 O 3.197286 6.215879 22.580048 ( 0.0000, 0.0000, 0.0000) 39 O 1.230618 7.752983 21.431418 ( 0.0000, 0.0000, 0.0000) 40 O 5.161465 7.753157 21.428608 ( 0.0000, 0.0000, 0.0000) 41 O 4.439380 7.778930 24.781650 ( 0.0000, 0.0000, 0.0000) 42 O 1.952412 7.775567 24.776131 ( 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 -0.001170 -0.026064 21.393982 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196767 1.537308 21.485181 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195347 0.000867 24.940949 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002685 1.670241 24.669793 ( 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 -0.001293 3.084478 21.398682 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196531 4.628620 21.452823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193144 3.207461 24.999312 ( 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 -0.001847 6.192496 21.459739 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196222 7.801266 21.466212 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001910 7.862428 24.623125 ( 0.0000, 0.0000, 0.0000) 68 O 3.188389 3.083011 26.678261 ( 0.0000, 0.0000, 0.0000) 69 O 3.179963 0.115520 26.636558 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195789 6.221321 24.519732 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003998 4.644423 24.597860 ( 0.0000, 0.0000, 1.1000) 72 O 1.983098 1.618595 24.677970 ( 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 22:49:45 -1.49 +inf -518.819881 3 1 +3.0296 iter: 2 22:50:42 -1.76 -1.91 -542.498821 3 1 +0.2652 iter: 3 22:51:39 -2.00 -1.43 -517.165394 4 1 +2.8418 iter: 4 22:52:36 -2.95 -2.33 -516.922426 3 1 +2.7626 iter: 5 22:53:34 -3.12 -2.56 -516.821965 3 1 +2.6901 iter: 6 22:54:31 -3.40 -2.73 -516.804422 2 1 +2.6846 iter: 7 22:55:28 -3.63 -2.84 -516.799704 3 1 +2.6935 iter: 8 22:56:26 -3.85 -2.91 -516.798281 2 1 +2.7299 iter: 9 22:57:23 -4.29 -2.93 -516.804540 2 1 +2.6982 iter: 10 22:58:21 -4.36 -2.87 -516.792092 2 1 +2.7440 iter: 11 22:59:18 -4.34 -3.03 -516.789332 2 1 +2.7373 iter: 12 23:00:15 -4.22 -3.08 -516.787280 2 1 +2.7464 iter: 13 23:01:12 -4.39 -3.17 -516.785744 2 1 +2.7282 iter: 14 23:02:10 -4.50 -3.22 -516.787301 2 1 +2.7379 iter: 15 23:03:07 -4.36 -3.22 -516.784878 2 1 +2.7236 iter: 16 23:04:04 -4.56 -3.36 -516.786130 2 1 +2.7146 iter: 17 23:05:01 -4.74 -3.33 -516.785267 2 1 +2.6995 iter: 18 23:05:59 -5.33 -3.44 -516.785692 2 1 +2.6941 iter: 19 23:06:56 -5.31 -3.43 -516.785671 2 1 +2.6807 iter: 20 23:07:53 -5.29 -3.47 -516.785788 2 1 +2.6745 iter: 21 23:08:50 -5.53 -3.49 -516.785915 2 1 +2.6607 iter: 22 23:09:45 -5.80 -3.49 -516.785938 2 1 +2.6654 iter: 23 23:10:38 -5.92 -3.52 -516.785733 2 1 +2.6585 iter: 24 23:11:34 -5.74 -3.56 -516.785654 2 1 +2.6542 iter: 25 23:12:32 -5.57 -3.60 -516.785703 2 1 +2.6389 iter: 26 23:13:29 -6.05 -3.61 -516.785644 2 1 +2.6490 iter: 27 23:14:26 -5.70 -3.64 -516.785393 2 1 +2.6418 iter: 28 23:15:23 -5.32 -3.71 -516.785276 2 1 +2.6430 iter: 29 23:16:21 -5.35 -3.78 -516.785263 2 1 +2.6400 iter: 30 23:17:18 -5.66 -3.79 -516.786543 2 1 +2.6617 iter: 31 23:18:16 -5.47 -3.53 -516.785051 2 1 +2.6459 iter: 32 23:19:13 -5.95 -3.93 -516.785014 2 1 +2.6476 iter: 33 23:20:08 -6.00 -3.95 -516.784905 2 1 +2.6503 iter: 34 23:21:01 -5.95 -4.00 -516.785097 2 1 +2.6585 iter: 35 23:21:57 -6.21 -3.86 -516.784830 2 1 +2.6509 iter: 36 23:22:54 -6.55 -4.11 -516.784776 2 1 +2.6520 Converged after 36 iterations. Dipole moment: (-55.120213, -57.025500, -0.232759) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.651688) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010227) 1 O ( 0.000000, 0.000000, 0.027834) 2 O ( 0.000000, 0.000000, -0.024324) 3 O ( 0.000000, 0.000000, -0.024309) 4 O ( 0.000000, 0.000000, -0.023902) 5 O ( 0.000000, 0.000000, 0.013008) 6 O ( 0.000000, 0.000000, -0.000262) 7 O ( 0.000000, 0.000000, -0.000323) 8 O ( 0.000000, 0.000000, -0.033681) 9 O ( 0.000000, 0.000000, -0.019624) 10 O ( 0.000000, 0.000000, -0.001393) 11 O ( 0.000000, 0.000000, -0.001466) 12 O ( 0.000000, 0.000000, 0.090256) 13 O ( 0.000000, 0.000000, 0.013508) 14 O ( 0.000000, 0.000000, -0.016153) 15 O ( 0.000000, 0.000000, 0.025818) 16 O ( 0.000000, 0.000000, -0.026310) 17 O ( 0.000000, 0.000000, -0.026293) 18 O ( 0.000000, 0.000000, -0.012167) 19 O ( 0.000000, 0.000000, 0.005049) 20 O ( 0.000000, 0.000000, -0.001187) 21 O ( 0.000000, 0.000000, -0.001198) 22 O ( 0.000000, 0.000000, -0.052995) 23 O ( 0.000000, 0.000000, -0.014560) 24 O ( 0.000000, 0.000000, 0.002928) 25 O ( 0.000000, 0.000000, 0.002818) 26 O ( 0.000000, 0.000000, 0.228114) 27 O ( 0.000000, 0.000000, 0.036604) 28 O ( 0.000000, 0.000000, 0.035925) 29 O ( 0.000000, 0.000000, -0.020651) 30 O ( 0.000000, 0.000000, 0.022132) 31 O ( 0.000000, 0.000000, -0.024451) 32 O ( 0.000000, 0.000000, -0.024484) 33 O ( 0.000000, 0.000000, -0.009486) 34 O ( 0.000000, 0.000000, 0.005715) 35 O ( 0.000000, 0.000000, -0.000266) 36 O ( 0.000000, 0.000000, -0.000285) 37 O ( 0.000000, 0.000000, 0.002925) 38 O ( 0.000000, 0.000000, 0.025606) 39 O ( 0.000000, 0.000000, -0.004411) 40 O ( 0.000000, 0.000000, -0.004466) 41 O ( 0.000000, 0.000000, 0.030566) 42 O ( 0.000000, 0.000000, 0.030647) 43 O ( 0.000000, 0.000000, 0.162620) 44 O ( 0.000000, 0.000000, 0.161560) 45 O ( 0.000000, 0.000000, 0.159751) 46 Ru ( 0.000000, 0.000000, -0.313720) 47 Ru ( 0.000000, 0.000000, 0.667019) 48 Ru ( 0.000000, 0.000000, -0.069926) 49 Ru ( 0.000000, 0.000000, 0.088676) 50 Ru ( 0.000000, 0.000000, -0.133751) 51 Ru ( 0.000000, 0.000000, -0.034019) 52 Ru ( 0.000000, 0.000000, -0.032648) 53 Ru ( 0.000000, 0.000000, 0.887854) 54 Ru ( 0.000000, 0.000000, -0.381396) 55 Ru ( 0.000000, 0.000000, 0.633718) 56 Ru ( 0.000000, 0.000000, -0.086677) 57 Ru ( 0.000000, 0.000000, 0.043828) 58 Ru ( 0.000000, 0.000000, -0.135677) 59 Ru ( 0.000000, 0.000000, -0.185339) 60 Ru ( 0.000000, 0.000000, -0.004017) 61 Ru ( 0.000000, 0.000000, -0.374164) 62 Ru ( 0.000000, 0.000000, 0.640869) 63 Ru ( 0.000000, 0.000000, -0.067511) 64 Ru ( 0.000000, 0.000000, 0.025320) 65 Ru ( 0.000000, 0.000000, 0.097888) 66 Ru ( 0.000000, 0.000000, -0.259305) 67 Ru ( 0.000000, 0.000000, -0.151525) 68 O ( 0.000000, 0.000000, -0.019829) 69 O ( 0.000000, 0.000000, -0.027931) 70 Ni ( 0.000000, 0.000000, 1.102228) 71 Ni ( 0.000000, 0.000000, -0.299398) 72 O ( 0.000000, 0.000000, 0.013894) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.660599 Potential: -541.843475 External: +0.000000 XC: -382.893897 Entropy (-ST): -0.313744 Local: +23.448869 -------------------------- Free energy: -516.941648 Extrapolated: -516.784776 Dipole-layer corrected work functions: 5.629975, 6.336145 eV Spin contamination: 3.345359 electrons Fermi level: -5.98306 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15088 0.32211 -5.96199 0.13206 0 338 -6.04854 0.26248 -5.92938 0.08491 0 339 -6.04704 0.26079 -5.86398 0.02819 0 340 -5.99921 0.19336 -5.84225 0.01882 1 337 -6.13997 0.31948 -6.01141 0.21269 1 338 -6.09515 0.30131 -5.93513 0.09238 1 339 -6.04304 0.25615 -5.83837 0.01749 1 340 -5.93475 0.09188 -5.81455 0.01108 No gap Forces in eV/Ang: 0 O -0.00027 -0.03959 -0.30211 1 O 0.00030 -0.01375 0.44587 2 O -0.46353 0.00161 -0.67385 3 O 0.46360 0.00167 -0.67382 4 O -0.00013 -0.02817 -0.00094 5 O -0.00072 -0.01689 0.15256 6 O 0.01309 -0.00514 -0.05245 7 O -0.01367 -0.00564 -0.05460 8 O -0.00497 0.00365 0.03109 9 O 0.00452 -0.01139 0.01657 10 O -0.01755 0.00342 -0.02229 11 O 0.01691 0.00210 -0.02302 12 O -0.00165 0.02598 0.03170 13 O 0.02146 0.01213 -0.01482 14 O -0.00024 0.02502 -0.32810 15 O 0.00062 0.03120 0.40847 16 O -0.45471 -0.01033 -0.67579 17 O 0.45489 -0.01029 -0.67572 18 O -0.00028 0.02186 -0.00807 19 O -0.00003 -0.13235 0.22355 20 O -0.03571 0.00809 -0.05480 21 O 0.03448 0.00780 -0.05775 22 O 0.00406 -0.04691 0.01109 23 O -0.00472 0.01948 -0.00772 24 O 0.01140 0.01446 0.01467 25 O -0.01385 0.01537 0.01267 26 O 0.00345 0.00076 -0.04257 27 O 0.02876 -0.00645 -0.01030 28 O -0.04610 0.00419 -0.01451 29 O -0.00001 0.00607 -0.33267 30 O 0.00061 -0.01842 0.36605 31 O -0.47690 0.01127 -0.67225 32 O 0.47674 0.01124 -0.67212 33 O -0.00035 0.00685 0.01433 34 O -0.00064 0.06794 0.58558 35 O -0.02851 -0.02904 -0.08871 36 O 0.02766 -0.02836 -0.09042 37 O 0.00310 0.05003 0.00102 38 O 0.00056 0.00379 0.02184 39 O 0.02279 -0.00689 0.00659 40 O -0.02433 -0.00611 0.00861 41 O 0.01075 -0.00337 -0.02292 42 O -0.00212 0.00945 -0.02185 43 O 0.00014 0.00516 1.62013 44 O -0.00002 0.00458 1.61672 45 O 0.00008 0.00112 1.65365 46 Ru 0.00008 -0.01586 1.64434 47 Ru -0.00026 0.01489 -2.53387 48 Ru -0.00109 -0.00359 0.39462 49 Ru 0.00148 0.03647 -0.42522 50 Ru 0.00068 0.04149 -0.01449 51 Ru -0.00199 0.00540 -0.02387 52 Ru -0.00590 0.03611 0.26670 53 Ru 0.00054 0.06134 -0.02675 54 Ru -0.00003 -0.00040 1.63312 55 Ru -0.00055 -0.01300 -2.49220 56 Ru -0.00196 -0.08217 0.45028 57 Ru 0.00187 0.09164 -0.36326 58 Ru 0.00456 -0.02184 0.00567 59 Ru -0.00140 -0.01123 -0.00907 60 Ru 0.00373 0.00636 0.17618 61 Ru -0.00001 0.01266 1.64248 62 Ru -0.00028 -0.00617 -2.51404 63 Ru -0.00228 0.04554 0.51032 64 Ru 0.00081 -0.11906 -0.25696 65 Ru 0.00176 -0.02003 0.01193 66 Ru -0.00110 0.01248 -0.01807 67 Ru 0.00233 -0.05885 0.00251 68 O -0.00293 0.00983 -0.17793 69 O 0.01309 -0.02635 -0.26643 70 Ni -0.00130 0.00765 0.00024 71 Ni -0.00276 -0.02584 0.00383 72 O -0.02767 -0.00249 -0.01675 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196951 -0.022134 20.165665 ( 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 -0.001427 0.015789 23.352663 ( 0.0000, 0.0000, 0.0000) 9 O 3.198159 -0.011046 22.781954 ( 0.0000, 0.0000, 0.0000) 10 O 1.259026 1.520763 21.387117 ( 0.0000, 0.0000, 0.0000) 11 O 5.134467 1.521037 21.385983 ( 0.0000, 0.0000, 0.0000) 12 O -0.000764 0.090367 25.734370 ( 0.0000, 0.0000, 0.0000) 13 O 4.408355 1.617455 24.684576 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196322 3.101418 20.177754 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004028 2.983310 23.268596 ( 0.0000, 0.0000, 0.0000) 23 O 3.197725 3.106979 22.707694 ( 0.0000, 0.0000, 0.0000) 24 O 1.240072 4.650093 21.424235 ( 0.0000, 0.0000, 0.0000) 25 O 5.152813 4.649737 21.422836 ( 0.0000, 0.0000, 0.0000) 26 O -0.003932 3.129490 25.809869 ( 0.0000, 0.0000, 0.0000) 27 O 4.432935 4.697856 24.743521 ( 0.0000, 0.0000, 0.0000) 28 O 1.955224 4.696159 24.728928 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196172 6.214755 20.180961 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005657 6.254629 23.455341 ( 0.0000, 0.0000, 0.0000) 38 O 3.197280 6.215664 22.580698 ( 0.0000, 0.0000, 0.0000) 39 O 1.230952 7.752743 21.430939 ( 0.0000, 0.0000, 0.0000) 40 O 5.161100 7.752945 21.428118 ( 0.0000, 0.0000, 0.0000) 41 O 4.439520 7.777903 24.781161 ( 0.0000, 0.0000, 0.0000) 42 O 1.952879 7.775168 24.775640 ( 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 -0.001143 -0.025319 21.393484 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196722 1.537013 21.485229 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195302 0.000919 24.944042 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002500 1.670855 24.669085 ( 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 -0.001209 3.083845 21.398658 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196525 4.628409 21.452626 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193486 3.207658 25.001212 ( 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 -0.001819 6.192061 21.459404 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196214 7.801396 21.466069 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001710 7.861327 24.623220 ( 0.0000, 0.0000, 0.0000) 68 O 3.188173 3.082926 26.676354 ( 0.0000, 0.0000, 0.0000) 69 O 3.179966 0.113884 26.633633 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195951 6.220881 24.519652 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003784 4.644596 24.597590 ( 0.0000, 0.0000, 1.1000) 72 O 1.982472 1.618470 24.677446 ( 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 23:25:24 -3.62 +inf -516.815312 3 1 +2.6043 iter: 2 23:26:22 -3.93 -2.97 -516.875421 3 1 +2.7603 iter: 3 23:27:19 -4.12 -2.66 -516.793014 2 1 +2.6431 iter: 4 23:28:16 -5.00 -3.23 -516.786363 2 1 +2.6640 iter: 5 23:29:13 -5.20 -3.70 -516.785790 2 1 +2.6674 iter: 6 23:30:11 -5.70 -3.84 -516.785695 2 1 +2.6695 iter: 7 23:31:08 -5.87 -3.84 -516.785937 2 1 +2.6592 iter: 8 23:32:05 -6.18 -3.75 -516.785587 2 1 +2.6658 iter: 9 23:33:02 -6.53 -4.04 -516.785573 2 1 +2.6650 Converged after 9 iterations. Dipole moment: (-55.204952, -56.921367, -0.227221) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.661531) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010214) 1 O ( 0.000000, 0.000000, 0.028035) 2 O ( 0.000000, 0.000000, -0.023983) 3 O ( 0.000000, 0.000000, -0.023968) 4 O ( 0.000000, 0.000000, -0.024041) 5 O ( 0.000000, 0.000000, 0.013011) 6 O ( 0.000000, 0.000000, -0.000237) 7 O ( 0.000000, 0.000000, -0.000296) 8 O ( 0.000000, 0.000000, -0.033778) 9 O ( 0.000000, 0.000000, -0.019862) 10 O ( 0.000000, 0.000000, -0.001331) 11 O ( 0.000000, 0.000000, -0.001396) 12 O ( 0.000000, 0.000000, 0.089751) 13 O ( 0.000000, 0.000000, 0.013458) 14 O ( 0.000000, 0.000000, -0.016082) 15 O ( 0.000000, 0.000000, 0.025948) 16 O ( 0.000000, 0.000000, -0.025925) 17 O ( 0.000000, 0.000000, -0.025912) 18 O ( 0.000000, 0.000000, -0.012091) 19 O ( 0.000000, 0.000000, 0.005042) 20 O ( 0.000000, 0.000000, -0.001161) 21 O ( 0.000000, 0.000000, -0.001173) 22 O ( 0.000000, 0.000000, -0.052936) 23 O ( 0.000000, 0.000000, -0.014695) 24 O ( 0.000000, 0.000000, 0.002962) 25 O ( 0.000000, 0.000000, 0.002859) 26 O ( 0.000000, 0.000000, 0.227872) 27 O ( 0.000000, 0.000000, 0.036145) 28 O ( 0.000000, 0.000000, 0.035584) 29 O ( 0.000000, 0.000000, -0.020691) 30 O ( 0.000000, 0.000000, 0.022200) 31 O ( 0.000000, 0.000000, -0.024145) 32 O ( 0.000000, 0.000000, -0.024177) 33 O ( 0.000000, 0.000000, -0.009384) 34 O ( 0.000000, 0.000000, 0.005641) 35 O ( 0.000000, 0.000000, -0.000213) 36 O ( 0.000000, 0.000000, -0.000232) 37 O ( 0.000000, 0.000000, 0.002987) 38 O ( 0.000000, 0.000000, 0.025325) 39 O ( 0.000000, 0.000000, -0.004257) 40 O ( 0.000000, 0.000000, -0.004307) 41 O ( 0.000000, 0.000000, 0.029942) 42 O ( 0.000000, 0.000000, 0.030052) 43 O ( 0.000000, 0.000000, 0.162366) 44 O ( 0.000000, 0.000000, 0.161033) 45 O ( 0.000000, 0.000000, 0.159252) 46 Ru ( 0.000000, 0.000000, -0.309787) 47 Ru ( 0.000000, 0.000000, 0.665821) 48 Ru ( 0.000000, 0.000000, -0.069215) 49 Ru ( 0.000000, 0.000000, 0.087652) 50 Ru ( 0.000000, 0.000000, -0.130905) 51 Ru ( 0.000000, 0.000000, -0.032601) 52 Ru ( 0.000000, 0.000000, -0.029612) 53 Ru ( 0.000000, 0.000000, 0.887787) 54 Ru ( 0.000000, 0.000000, -0.375237) 55 Ru ( 0.000000, 0.000000, 0.630900) 56 Ru ( 0.000000, 0.000000, -0.086036) 57 Ru ( 0.000000, 0.000000, 0.043586) 58 Ru ( 0.000000, 0.000000, -0.134680) 59 Ru ( 0.000000, 0.000000, -0.187016) 60 Ru ( 0.000000, 0.000000, -0.003459) 61 Ru ( 0.000000, 0.000000, -0.369119) 62 Ru ( 0.000000, 0.000000, 0.639755) 63 Ru ( 0.000000, 0.000000, -0.067452) 64 Ru ( 0.000000, 0.000000, 0.024352) 65 Ru ( 0.000000, 0.000000, 0.099516) 66 Ru ( 0.000000, 0.000000, -0.261099) 67 Ru ( 0.000000, 0.000000, -0.155013) 68 O ( 0.000000, 0.000000, -0.019452) 69 O ( 0.000000, 0.000000, -0.026256) 70 Ni ( 0.000000, 0.000000, 1.101545) 71 Ni ( 0.000000, 0.000000, -0.302793) 72 O ( 0.000000, 0.000000, 0.013850) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.860271 Potential: -541.949594 External: +0.000000 XC: -382.965074 Entropy (-ST): -0.314020 Local: +23.425833 -------------------------- Free energy: -516.942583 Extrapolated: -516.785573 Dipole-layer corrected work functions: 5.629923, 6.319293 eV Spin contamination: 3.324681 electrons Fermi level: -5.97461 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14327 0.32229 -5.95228 0.13006 0 338 -6.04021 0.26261 -5.92138 0.08548 0 339 -6.03922 0.26151 -5.85508 0.02797 0 340 -5.99030 0.19261 -5.83357 0.01874 1 337 -6.13200 0.31961 -6.00217 0.21148 1 338 -6.08667 0.30130 -5.92619 0.09174 1 339 -6.03503 0.25667 -5.83004 0.01753 1 340 -5.92717 0.09305 -5.80716 0.01131 No gap Forces in eV/Ang: 0 O -0.00034 -0.04065 -0.30642 1 O 0.00027 -0.01209 0.44889 2 O -0.46695 0.00134 -0.67061 3 O 0.46702 0.00139 -0.67056 4 O 0.00100 -0.03927 0.00224 5 O -0.00073 -0.01584 0.14730 6 O 0.01606 -0.00437 -0.06397 7 O -0.01665 -0.00467 -0.06619 8 O -0.00408 0.03410 0.02006 9 O 0.00322 -0.02031 -0.03230 10 O -0.02471 0.00735 -0.00802 11 O 0.02470 0.00159 -0.00890 12 O 0.00123 0.02793 0.04827 13 O 0.01594 0.02349 0.00554 14 O -0.00028 0.02627 -0.33029 15 O 0.00063 0.03049 0.41079 16 O -0.45833 -0.01014 -0.67274 17 O 0.45851 -0.01010 -0.67267 18 O -0.00065 0.03306 0.01340 19 O -0.00032 -0.13461 0.22442 20 O -0.03870 0.00888 -0.05418 21 O 0.03753 0.00841 -0.05709 22 O 0.00285 -0.07660 0.02656 23 O -0.00258 0.03538 -0.03500 24 O 0.01662 0.00494 0.00711 25 O -0.01940 0.00710 0.00550 26 O 0.00553 0.00844 -0.04115 27 O 0.04088 -0.01909 -0.00799 28 O -0.06226 0.00366 0.00056 29 O -0.00002 0.00621 -0.33826 30 O 0.00057 -0.01913 0.36668 31 O -0.48046 0.01139 -0.66936 32 O 0.48031 0.01136 -0.66924 33 O 0.00050 0.01895 0.00462 34 O -0.00073 0.06757 0.58766 35 O -0.03247 -0.02948 -0.08410 36 O 0.03171 -0.02887 -0.08627 37 O 0.00491 0.08228 0.01215 38 O 0.00226 0.00276 0.01436 39 O 0.03788 -0.00145 -0.00914 40 O -0.03790 0.00060 -0.00696 41 O 0.01169 -0.01410 -0.01523 42 O -0.01232 0.00301 -0.01382 43 O 0.00012 0.00515 1.61908 44 O -0.00000 0.00454 1.61618 45 O 0.00005 0.00171 1.65350 46 Ru 0.00007 -0.01569 1.65128 47 Ru -0.00026 0.01500 -2.52997 48 Ru -0.00050 -0.02232 0.38511 49 Ru 0.00137 0.03937 -0.43031 50 Ru -0.00211 0.02531 -0.00332 51 Ru -0.00013 0.00535 -0.00621 52 Ru -0.00759 0.00035 0.09222 53 Ru -0.00032 0.04136 -0.03040 54 Ru -0.00003 -0.00054 1.64029 55 Ru -0.00060 -0.01246 -2.48763 56 Ru -0.00218 -0.07205 0.43842 57 Ru 0.00176 0.08820 -0.36496 58 Ru 0.00264 -0.02219 0.00567 59 Ru -0.00052 -0.01483 -0.01037 60 Ru 0.00800 0.01730 0.06178 61 Ru -0.00001 0.01262 1.65100 62 Ru -0.00027 -0.00700 -2.51113 63 Ru -0.00195 0.04896 0.51671 64 Ru 0.00053 -0.11795 -0.25438 65 Ru 0.00010 0.00073 -0.00839 66 Ru 0.00102 0.02518 -0.02304 67 Ru 0.00042 -0.06386 0.01480 68 O -0.00670 0.01086 -0.12146 69 O 0.00697 -0.02429 -0.17899 70 Ni -0.00102 0.01235 0.00284 71 Ni -0.00114 -0.00790 0.03123 72 O -0.03138 0.00056 0.00353 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197193 -0.027990 20.167552 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001723 0.016928 23.348928 ( 0.0000, 0.0000, 0.0000) 9 O 3.198972 -0.011415 22.778356 ( 0.0000, 0.0000, 0.0000) 10 O 1.256617 1.520963 21.386212 ( 0.0000, 0.0000, 0.0000) 11 O 5.136809 1.521425 21.385045 ( 0.0000, 0.0000, 0.0000) 12 O -0.000956 0.092984 25.741558 ( 0.0000, 0.0000, 0.0000) 13 O 4.411848 1.619233 24.683962 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196098 3.103104 20.180509 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002168 2.976868 23.269761 ( 0.0000, 0.0000, 0.0000) 23 O 3.197125 3.106763 22.700905 ( 0.0000, 0.0000, 0.0000) 24 O 1.241462 4.653007 21.423478 ( 0.0000, 0.0000, 0.0000) 25 O 5.151240 4.652733 21.422248 ( 0.0000, 0.0000, 0.0000) 26 O -0.001992 3.129400 25.804825 ( 0.0000, 0.0000, 0.0000) 27 O 4.433253 4.695271 24.741240 ( 0.0000, 0.0000, 0.0000) 28 O 1.954926 4.699412 24.731108 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196323 6.214892 20.181713 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005358 6.254852 23.460376 ( 0.0000, 0.0000, 0.0000) 38 O 3.197316 6.214887 22.582811 ( 0.0000, 0.0000, 0.0000) 39 O 1.232941 7.752199 21.428432 ( 0.0000, 0.0000, 0.0000) 40 O 5.159031 7.752567 21.425600 ( 0.0000, 0.0000, 0.0000) 41 O 4.440160 7.773443 24.779812 ( 0.0000, 0.0000, 0.0000) 42 O 1.954027 7.773124 24.774325 ( 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 -0.001074 -0.022197 21.391734 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196603 1.536199 21.486932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194652 0.000210 24.951678 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001826 1.673434 24.666523 ( 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 -0.000983 3.080689 21.398731 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196562 4.627112 21.451786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195198 3.209032 25.005764 ( 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 -0.001765 6.190867 21.456892 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196246 7.803025 21.465207 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001018 7.856937 24.623902 ( 0.0000, 0.0000, 0.0000) 68 O 3.187218 3.083126 26.669572 ( 0.0000, 0.0000, 0.0000) 69 O 3.179769 0.108130 26.623565 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196514 6.219279 24.519234 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002920 4.646119 24.596826 ( 0.0000, 0.0000, 1.1000) 72 O 1.979619 1.618151 24.676357 ( 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 23:35:33 -2.53 +inf -518.111366 3 1 +1.4648 iter: 2 23:36:30 -2.19 -2.06 -531.762277 4 1 +0.9657 iter: 3 23:37:28 -2.40 -1.50 -516.868958 4 1 +2.1527 iter: 4 23:38:25 -3.21 -2.61 -516.875144 3 1 +2.2620 iter: 5 23:39:22 -3.72 -2.62 -516.778234 3 1 +2.6198 iter: 6 23:40:20 -3.84 -2.95 -516.744909 3 1 +2.5851 iter: 7 23:41:17 -4.24 -3.03 -516.757981 3 1 +2.8696 iter: 8 23:42:14 -3.97 -3.16 -516.760606 3 1 +3.1320 iter: 9 23:43:11 -4.26 -3.23 -516.761365 2 1 +3.0990 iter: 10 23:44:09 -4.55 -3.31 -516.763871 2 1 +3.0633 iter: 11 23:45:06 -5.01 -3.30 -516.762919 2 1 +3.0334 iter: 12 23:46:03 -5.18 -3.39 -516.763758 2 1 +2.9793 iter: 13 23:47:00 -4.88 -3.45 -516.766401 2 1 +2.8499 iter: 14 23:47:58 -4.82 -3.54 -516.768447 2 1 +2.7619 iter: 15 23:48:55 -5.00 -3.51 -516.769679 2 1 +2.6997 iter: 16 23:49:52 -5.25 -3.49 -516.770662 2 1 +2.6498 iter: 17 23:50:50 -5.32 -3.46 -516.771487 2 1 +2.5905 iter: 18 23:51:47 -5.68 -3.40 -516.770878 2 1 +2.6358 iter: 19 23:52:44 -5.80 -3.48 -516.770773 2 1 +2.6252 iter: 20 23:53:42 -5.96 -3.48 -516.770641 2 1 +2.6374 iter: 21 23:54:39 -6.18 -3.54 -516.770599 2 1 +2.6423 iter: 22 23:55:37 -6.00 -3.56 -516.770603 2 1 +2.6522 iter: 23 23:56:34 -6.17 -3.58 -516.770399 2 1 +2.6503 iter: 24 23:57:31 -5.98 -3.62 -516.770303 2 1 +2.6572 iter: 25 23:58:28 -5.76 -3.63 -516.770022 2 1 +2.6595 iter: 26 23:59:24 -5.82 -3.68 -516.769911 2 1 +2.6620 iter: 27 00:00:16 -5.84 -3.70 -516.769872 2 1 +2.6583 iter: 28 00:01:13 -5.92 -3.74 -516.769554 2 1 +2.6624 iter: 29 00:02:10 -6.02 -3.84 -516.769477 2 1 +2.6642 iter: 30 00:03:07 -6.14 -3.89 -516.769409 2 1 +2.6620 iter: 31 00:04:04 -6.14 -3.94 -516.769403 2 1 +2.6613 iter: 32 00:05:02 -6.38 -3.92 -516.769416 2 1 +2.6609 iter: 33 00:05:59 -6.50 -4.00 -516.769378 2 1 +2.6597 iter: 34 00:06:56 -6.60 -4.00 -516.769369 2 1 +2.6582 Converged after 34 iterations. Dipole moment: (-55.500947, -56.561518, -0.211384) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.662869) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010062) 1 O ( 0.000000, 0.000000, 0.027670) 2 O ( 0.000000, 0.000000, -0.024648) 3 O ( 0.000000, 0.000000, -0.024638) 4 O ( 0.000000, 0.000000, -0.025309) 5 O ( 0.000000, 0.000000, 0.012732) 6 O ( 0.000000, 0.000000, -0.000358) 7 O ( 0.000000, 0.000000, -0.000416) 8 O ( 0.000000, 0.000000, -0.032922) 9 O ( 0.000000, 0.000000, -0.020924) 10 O ( 0.000000, 0.000000, -0.001428) 11 O ( 0.000000, 0.000000, -0.001461) 12 O ( 0.000000, 0.000000, 0.088560) 13 O ( 0.000000, 0.000000, 0.013279) 14 O ( 0.000000, 0.000000, -0.016059) 15 O ( 0.000000, 0.000000, 0.025623) 16 O ( 0.000000, 0.000000, -0.026807) 17 O ( 0.000000, 0.000000, -0.026805) 18 O ( 0.000000, 0.000000, -0.012048) 19 O ( 0.000000, 0.000000, 0.004693) 20 O ( 0.000000, 0.000000, -0.001245) 21 O ( 0.000000, 0.000000, -0.001259) 22 O ( 0.000000, 0.000000, -0.048797) 23 O ( 0.000000, 0.000000, -0.015244) 24 O ( 0.000000, 0.000000, 0.003135) 25 O ( 0.000000, 0.000000, 0.003054) 26 O ( 0.000000, 0.000000, 0.226846) 27 O ( 0.000000, 0.000000, 0.037829) 28 O ( 0.000000, 0.000000, 0.037840) 29 O ( 0.000000, 0.000000, -0.020637) 30 O ( 0.000000, 0.000000, 0.021757) 31 O ( 0.000000, 0.000000, -0.024760) 32 O ( 0.000000, 0.000000, -0.024783) 33 O ( 0.000000, 0.000000, -0.009482) 34 O ( 0.000000, 0.000000, 0.005766) 35 O ( 0.000000, 0.000000, -0.000262) 36 O ( 0.000000, 0.000000, -0.000288) 37 O ( 0.000000, 0.000000, 0.001757) 38 O ( 0.000000, 0.000000, 0.027313) 39 O ( 0.000000, 0.000000, -0.004163) 40 O ( 0.000000, 0.000000, -0.004172) 41 O ( 0.000000, 0.000000, 0.030356) 42 O ( 0.000000, 0.000000, 0.030545) 43 O ( 0.000000, 0.000000, 0.163515) 44 O ( 0.000000, 0.000000, 0.162802) 45 O ( 0.000000, 0.000000, 0.160986) 46 Ru ( 0.000000, 0.000000, -0.316879) 47 Ru ( 0.000000, 0.000000, 0.669315) 48 Ru ( 0.000000, 0.000000, -0.068229) 49 Ru ( 0.000000, 0.000000, 0.091902) 50 Ru ( 0.000000, 0.000000, -0.134092) 51 Ru ( 0.000000, 0.000000, -0.034576) 52 Ru ( 0.000000, 0.000000, -0.029194) 53 Ru ( 0.000000, 0.000000, 0.884992) 54 Ru ( 0.000000, 0.000000, -0.391139) 55 Ru ( 0.000000, 0.000000, 0.639821) 56 Ru ( 0.000000, 0.000000, -0.087745) 57 Ru ( 0.000000, 0.000000, 0.045083) 58 Ru ( 0.000000, 0.000000, -0.146249) 59 Ru ( 0.000000, 0.000000, -0.179954) 60 Ru ( 0.000000, 0.000000, -0.006891) 61 Ru ( 0.000000, 0.000000, -0.382971) 62 Ru ( 0.000000, 0.000000, 0.641698) 63 Ru ( 0.000000, 0.000000, -0.069758) 64 Ru ( 0.000000, 0.000000, 0.025781) 65 Ru ( 0.000000, 0.000000, 0.102862) 66 Ru ( 0.000000, 0.000000, -0.271126) 67 Ru ( 0.000000, 0.000000, -0.162824) 68 O ( 0.000000, 0.000000, -0.021122) 69 O ( 0.000000, 0.000000, -0.024651) 70 Ni ( 0.000000, 0.000000, 1.108821) 71 Ni ( 0.000000, 0.000000, -0.266283) 72 O ( 0.000000, 0.000000, 0.013767) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.032812 Potential: -544.637522 External: +0.000000 XC: -383.399107 Entropy (-ST): -0.313470 Local: +23.391183 -------------------------- Free energy: -516.926104 Extrapolated: -516.769369 Dipole-layer corrected work functions: 5.629196, 6.270519 eV Spin contamination: 3.360130 electrons Fermi level: -5.94986 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11973 0.32254 -5.92992 0.13387 0 338 -6.01534 0.26249 -5.89650 0.08532 0 339 -6.01464 0.26170 -5.82978 0.02769 0 340 -5.96763 0.19598 -5.80937 0.01893 1 337 -6.10665 0.31945 -5.97819 0.21266 1 338 -6.06162 0.30112 -5.90131 0.09156 1 339 -6.00808 0.25405 -5.80499 0.01743 1 340 -5.90251 0.09317 -5.78101 0.01101 No gap Forces in eV/Ang: 0 O -0.00024 -0.04214 -0.30620 1 O -0.00003 -0.01146 0.43905 2 O -0.46134 0.00289 -0.67329 3 O 0.46137 0.00298 -0.67327 4 O -0.00346 0.12382 -0.10002 5 O -0.00014 -0.00875 0.11724 6 O 0.00927 -0.00572 -0.04893 7 O -0.01005 -0.00645 -0.05097 8 O -0.00107 -0.05453 0.15810 9 O -0.00889 -0.01405 0.13367 10 O 0.09980 -0.00882 -0.01179 11 O -0.09977 -0.01079 -0.00858 12 O 0.00569 -0.04528 -0.17367 13 O -0.16998 -0.02279 0.02351 14 O -0.00029 0.03064 -0.32946 15 O 0.00083 0.02926 0.40208 16 O -0.45226 -0.01087 -0.67585 17 O 0.45246 -0.01085 -0.67582 18 O 0.00274 -0.02836 -0.07985 19 O -0.00087 -0.12966 0.22202 20 O -0.03769 0.00932 -0.05495 21 O 0.03648 0.00944 -0.05808 22 O -0.01134 0.14386 -0.11800 23 O 0.00280 0.02583 0.12662 24 O -0.04979 -0.11529 0.01880 25 O 0.06257 -0.12034 0.01786 26 O 0.00238 0.09263 0.09666 27 O 0.02330 0.01565 0.00322 28 O 0.01576 -0.05471 0.00321 29 O -0.00002 0.00352 -0.33627 30 O 0.00055 -0.01883 0.35507 31 O -0.47615 0.01097 -0.67213 32 O 0.47605 0.01094 -0.67199 33 O -0.00103 0.01432 -0.02797 34 O -0.00064 0.06553 0.55449 35 O -0.02914 -0.03311 -0.09203 36 O 0.02849 -0.03243 -0.09331 37 O 0.00641 0.06298 -0.18750 38 O 0.00149 0.03809 -0.07907 39 O -0.05524 0.02105 0.01645 40 O 0.05985 0.01834 0.01738 41 O -0.05469 0.07863 0.02789 42 O 0.01504 0.04945 0.02358 43 O 0.00010 0.00709 1.64208 44 O -0.00001 0.00576 1.63800 45 O 0.00014 0.00008 1.67226 46 Ru 0.00008 -0.01740 1.63446 47 Ru -0.00020 0.01422 -2.53234 48 Ru -0.00001 -0.02641 0.40808 49 Ru 0.00169 0.03674 -0.42926 50 Ru -0.00497 -0.15491 0.01437 51 Ru 0.00095 -0.02877 -0.09996 52 Ru 0.03680 -0.07383 -0.82316 53 Ru -0.00054 -0.21691 0.06827 54 Ru -0.00006 -0.00098 1.61413 55 Ru -0.00073 -0.01117 -2.49011 56 Ru -0.00262 -0.07693 0.47064 57 Ru 0.00187 0.08621 -0.36500 58 Ru -0.00245 0.15835 0.02590 59 Ru -0.00512 0.09735 0.00998 60 Ru -0.04554 0.00822 -0.51547 61 Ru -0.00001 0.01439 1.62899 62 Ru -0.00029 -0.00776 -2.50835 63 Ru -0.00197 0.05141 0.53234 64 Ru 0.00073 -0.11415 -0.25635 65 Ru -0.00280 0.09024 0.06582 66 Ru 0.00045 -0.09505 0.05462 67 Ru -0.00456 0.18480 0.06724 68 O -0.00643 -0.03332 0.51907 69 O 0.01353 0.10949 0.81376 70 Ni 0.00213 0.03003 0.00428 71 Ni -0.00090 0.01968 0.06329 72 O 0.16183 0.01359 0.02184 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196997 -0.023594 20.165732 ( 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 -0.001486 0.015710 23.352575 ( 0.0000, 0.0000, 0.0000) 9 O 3.198367 -0.011306 22.781059 ( 0.0000, 0.0000, 0.0000) 10 O 1.258630 1.520741 21.386512 ( 0.0000, 0.0000, 0.0000) 11 O 5.134881 1.521109 21.385424 ( 0.0000, 0.0000, 0.0000) 12 O -0.000823 0.090776 25.735569 ( 0.0000, 0.0000, 0.0000) 13 O 4.408717 1.617665 24.684467 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196279 3.101885 20.178086 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003411 2.981480 23.268592 ( 0.0000, 0.0000, 0.0000) 23 O 3.197508 3.106957 22.705921 ( 0.0000, 0.0000, 0.0000) 24 O 1.240244 4.650633 21.424281 ( 0.0000, 0.0000, 0.0000) 25 O 5.152638 4.650245 21.422966 ( 0.0000, 0.0000, 0.0000) 26 O -0.003328 3.129497 25.808999 ( 0.0000, 0.0000, 0.0000) 27 O 4.432916 4.697036 24.742809 ( 0.0000, 0.0000, 0.0000) 28 O 1.955032 4.696875 24.728997 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196223 6.214694 20.181232 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005439 6.254822 23.456492 ( 0.0000, 0.0000, 0.0000) 38 O 3.197325 6.215516 22.581246 ( 0.0000, 0.0000, 0.0000) 39 O 1.231406 7.752513 21.430854 ( 0.0000, 0.0000, 0.0000) 40 O 5.160616 7.752734 21.427990 ( 0.0000, 0.0000, 0.0000) 41 O 4.439765 7.777001 24.780570 ( 0.0000, 0.0000, 0.0000) 42 O 1.953046 7.775082 24.775077 ( 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 -0.001178 -0.025350 21.393513 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196713 1.536728 21.484548 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195471 0.000757 24.944119 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002335 1.670647 24.668751 ( 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 -0.001158 3.083939 21.398492 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196526 4.628478 21.452456 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193520 3.207662 25.001377 ( 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 -0.001829 6.192224 21.459680 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196221 7.801120 21.465926 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001525 7.860910 24.623431 ( 0.0000, 0.0000, 0.0000) 68 O 3.187834 3.082913 26.674857 ( 0.0000, 0.0000, 0.0000) 69 O 3.180010 0.112762 26.631303 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196097 6.221017 24.519622 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003651 4.644515 24.598028 ( 0.0000, 0.0000, 1.1000) 72 O 1.982166 1.618048 24.677188 ( 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 00:09:27 -2.55 +inf -518.762390 3 1 +2.9509 iter: 2 00:10:24 -1.86 -1.90 -549.805019 4 1 +1.0770 iter: 3 00:11:21 -2.06 -1.38 -516.908011 3 1 +2.6132 iter: 4 00:12:18 -2.92 -2.58 -516.819642 3 1 +2.6529 iter: 5 00:13:16 -3.24 -2.89 -516.790947 2 1 +2.6975 iter: 6 00:14:13 -3.83 -3.13 -516.789114 3 1 +2.7062 iter: 7 00:15:10 -3.91 -3.19 -516.792691 3 1 +2.7562 iter: 8 00:16:07 -4.77 -3.10 -516.785369 2 1 +2.7308 iter: 9 00:17:05 -4.63 -3.32 -516.783323 2 1 +2.7290 iter: 10 00:18:02 -4.92 -3.45 -516.783893 2 1 +2.7163 iter: 11 00:18:59 -5.30 -3.51 -516.784733 2 1 +2.7131 iter: 12 00:19:56 -5.53 -3.52 -516.784732 2 1 +2.7036 iter: 13 00:20:53 -5.80 -3.57 -516.784859 2 1 +2.7035 iter: 14 00:21:51 -5.53 -3.61 -516.785102 2 1 +2.6966 iter: 15 00:22:48 -5.33 -3.67 -516.785201 2 1 +2.6956 iter: 16 00:23:43 -5.49 -3.76 -516.785100 2 1 +2.6882 iter: 17 00:24:35 -5.72 -3.80 -516.784991 2 1 +2.6868 iter: 18 00:25:32 -6.12 -3.91 -516.784872 2 1 +2.6820 iter: 19 00:26:29 -6.30 -3.95 -516.784861 2 1 +2.6777 iter: 20 00:27:26 -6.39 -4.00 -516.784731 2 1 +2.6757 iter: 21 00:28:23 -6.39 -4.06 -516.784759 2 1 +2.6724 Converged after 21 iterations. Dipole moment: (-55.298409, -56.742397, -0.225929) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.677513) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009893) 1 O ( 0.000000, 0.000000, 0.027948) 2 O ( 0.000000, 0.000000, -0.023898) 3 O ( 0.000000, 0.000000, -0.023882) 4 O ( 0.000000, 0.000000, -0.024217) 5 O ( 0.000000, 0.000000, 0.012811) 6 O ( 0.000000, 0.000000, -0.000262) 7 O ( 0.000000, 0.000000, -0.000324) 8 O ( 0.000000, 0.000000, -0.033377) 9 O ( 0.000000, 0.000000, -0.020016) 10 O ( 0.000000, 0.000000, -0.001402) 11 O ( 0.000000, 0.000000, -0.001452) 12 O ( 0.000000, 0.000000, 0.087741) 13 O ( 0.000000, 0.000000, 0.013250) 14 O ( 0.000000, 0.000000, -0.015935) 15 O ( 0.000000, 0.000000, 0.025871) 16 O ( 0.000000, 0.000000, -0.025939) 17 O ( 0.000000, 0.000000, -0.025928) 18 O ( 0.000000, 0.000000, -0.012093) 19 O ( 0.000000, 0.000000, 0.004801) 20 O ( 0.000000, 0.000000, -0.001170) 21 O ( 0.000000, 0.000000, -0.001187) 22 O ( 0.000000, 0.000000, -0.049568) 23 O ( 0.000000, 0.000000, -0.014557) 24 O ( 0.000000, 0.000000, 0.002883) 25 O ( 0.000000, 0.000000, 0.002799) 26 O ( 0.000000, 0.000000, 0.227955) 27 O ( 0.000000, 0.000000, 0.037256) 28 O ( 0.000000, 0.000000, 0.036839) 29 O ( 0.000000, 0.000000, -0.020343) 30 O ( 0.000000, 0.000000, 0.022132) 31 O ( 0.000000, 0.000000, -0.024005) 32 O ( 0.000000, 0.000000, -0.024034) 33 O ( 0.000000, 0.000000, -0.009484) 34 O ( 0.000000, 0.000000, 0.005374) 35 O ( 0.000000, 0.000000, -0.000243) 36 O ( 0.000000, 0.000000, -0.000264) 37 O ( 0.000000, 0.000000, 0.002510) 38 O ( 0.000000, 0.000000, 0.026192) 39 O ( 0.000000, 0.000000, -0.004236) 40 O ( 0.000000, 0.000000, -0.004267) 41 O ( 0.000000, 0.000000, 0.030228) 42 O ( 0.000000, 0.000000, 0.030332) 43 O ( 0.000000, 0.000000, 0.162433) 44 O ( 0.000000, 0.000000, 0.161208) 45 O ( 0.000000, 0.000000, 0.159387) 46 Ru ( 0.000000, 0.000000, -0.306852) 47 Ru ( 0.000000, 0.000000, 0.665828) 48 Ru ( 0.000000, 0.000000, -0.069446) 49 Ru ( 0.000000, 0.000000, 0.087544) 50 Ru ( 0.000000, 0.000000, -0.131737) 51 Ru ( 0.000000, 0.000000, -0.031072) 52 Ru ( 0.000000, 0.000000, -0.030245) 53 Ru ( 0.000000, 0.000000, 0.882199) 54 Ru ( 0.000000, 0.000000, -0.377043) 55 Ru ( 0.000000, 0.000000, 0.631029) 56 Ru ( 0.000000, 0.000000, -0.085950) 57 Ru ( 0.000000, 0.000000, 0.043944) 58 Ru ( 0.000000, 0.000000, -0.137271) 59 Ru ( 0.000000, 0.000000, -0.185007) 60 Ru ( 0.000000, 0.000000, -0.006737) 61 Ru ( 0.000000, 0.000000, -0.368867) 62 Ru ( 0.000000, 0.000000, 0.639494) 63 Ru ( 0.000000, 0.000000, -0.067817) 64 Ru ( 0.000000, 0.000000, 0.024068) 65 Ru ( 0.000000, 0.000000, 0.097900) 66 Ru ( 0.000000, 0.000000, -0.259558) 67 Ru ( 0.000000, 0.000000, -0.162933) 68 O ( 0.000000, 0.000000, -0.021203) 69 O ( 0.000000, 0.000000, -0.025873) 70 Ni ( 0.000000, 0.000000, 1.104696) 71 Ni ( 0.000000, 0.000000, -0.276848) 72 O ( 0.000000, 0.000000, 0.013671) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.846918 Potential: -542.847604 External: +0.000000 XC: -383.052610 Entropy (-ST): -0.314195 Local: +23.425634 -------------------------- Free energy: -516.941857 Extrapolated: -516.784759 Dipole-layer corrected work functions: 5.628841, 6.314289 eV Spin contamination: 3.301739 electrons Fermi level: -5.97157 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14078 0.32240 -5.94908 0.12981 0 338 -6.03789 0.26342 -5.91822 0.08533 0 339 -6.03715 0.26260 -5.85190 0.02789 0 340 -5.98778 0.19346 -5.83027 0.01865 1 337 -6.12904 0.31963 -5.99897 0.21123 1 338 -6.08343 0.30118 -5.92290 0.09141 1 339 -6.03215 0.25687 -5.82640 0.01733 1 340 -5.92276 0.09122 -5.80334 0.01114 No gap Forces in eV/Ang: 0 O -0.00027 -0.03961 -0.30666 1 O 0.00020 -0.01165 0.44074 2 O -0.46947 0.00122 -0.66824 3 O 0.46956 0.00127 -0.66819 4 O -0.00040 0.04504 -0.03462 5 O -0.00088 -0.01843 0.13916 6 O 0.01302 -0.00469 -0.06216 7 O -0.01368 -0.00500 -0.06434 8 O -0.00181 0.00582 0.06926 9 O -0.00506 -0.02170 0.06876 10 O 0.02573 -0.00021 0.00680 11 O -0.02627 -0.00850 0.00617 12 O 0.00393 -0.00735 -0.05490 13 O -0.04414 -0.00267 0.02241 14 O -0.00032 0.02538 -0.32957 15 O 0.00069 0.03010 0.40302 16 O -0.45958 -0.01007 -0.67046 17 O 0.45976 -0.01003 -0.67040 18 O 0.00069 -0.00024 -0.02498 19 O -0.00037 -0.13369 0.21652 20 O -0.04041 0.00902 -0.05410 21 O 0.03923 0.00864 -0.05702 22 O -0.01185 0.03258 -0.00994 23 O 0.00461 0.04347 0.08085 24 O -0.00455 -0.05545 0.00865 25 O 0.00645 -0.05526 0.00566 26 O -0.00468 0.02323 0.02020 27 O 0.05060 0.00234 0.00680 28 O -0.05021 -0.05431 -0.00198 29 O -0.00002 0.00655 -0.33876 30 O 0.00058 -0.01896 0.36166 31 O -0.48347 0.01153 -0.66702 32 O 0.48332 0.01151 -0.66690 33 O -0.00037 0.01879 -0.01029 34 O -0.00082 0.06902 0.56934 35 O -0.03331 -0.03057 -0.08478 36 O 0.03260 -0.03000 -0.08683 37 O 0.00170 0.07317 -0.09797 38 O 0.00230 0.01827 -0.03939 39 O -0.00557 0.01558 0.00606 40 O 0.00704 0.01543 0.00840 41 O -0.01175 0.05082 0.01083 42 O -0.01339 0.02445 0.01097 43 O 0.00013 0.00523 1.62615 44 O 0.00000 0.00476 1.62249 45 O 0.00008 0.00169 1.65934 46 Ru 0.00006 -0.01573 1.65407 47 Ru -0.00028 0.01567 -2.53060 48 Ru -0.00041 -0.02606 0.38503 49 Ru 0.00157 0.03616 -0.42802 50 Ru -0.00071 0.04837 -0.00876 51 Ru -0.00164 -0.00146 0.00406 52 Ru -0.01405 -0.01934 -0.04120 53 Ru 0.00321 0.04265 -0.05137 54 Ru -0.00004 -0.00039 1.64185 55 Ru -0.00061 -0.01282 -2.48834 56 Ru -0.00229 -0.07125 0.43944 57 Ru 0.00185 0.09286 -0.37192 58 Ru 0.00505 -0.04435 0.02452 59 Ru -0.00123 -0.01697 -0.01485 60 Ru 0.01083 0.02733 -0.03901 61 Ru -0.00001 0.01244 1.65345 62 Ru -0.00028 -0.00760 -2.51101 63 Ru -0.00194 0.04914 0.52124 64 Ru 0.00060 -0.11758 -0.26007 65 Ru 0.00102 -0.00718 -0.01933 66 Ru 0.00070 0.03412 -0.02412 67 Ru 0.00428 -0.07797 0.04200 68 O -0.00160 -0.01180 0.07233 69 O 0.00440 0.04416 0.11480 70 Ni -0.00254 0.00289 0.01217 71 Ni -0.00247 0.02348 0.05350 72 O 0.02949 0.01903 0.02483 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196970 -0.022887 20.165039 ( 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 0.015139 23.354030 ( 0.0000, 0.0000, 0.0000) 9 O 3.198257 -0.011639 22.781991 ( 0.0000, 0.0000, 0.0000) 10 O 1.259173 1.520583 21.386316 ( 0.0000, 0.0000, 0.0000) 11 O 5.134380 1.520941 21.385283 ( 0.0000, 0.0000, 0.0000) 12 O -0.000739 0.090093 25.733924 ( 0.0000, 0.0000, 0.0000) 13 O 4.407811 1.617102 24.684850 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196315 3.101649 20.177418 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003449 2.982131 23.268274 ( 0.0000, 0.0000, 0.0000) 23 O 3.197550 3.107211 22.707103 ( 0.0000, 0.0000, 0.0000) 24 O 1.239983 4.649831 21.424611 ( 0.0000, 0.0000, 0.0000) 25 O 5.152965 4.649378 21.423328 ( 0.0000, 0.0000, 0.0000) 26 O -0.003353 3.129133 25.810111 ( 0.0000, 0.0000, 0.0000) 27 O 4.432896 4.697078 24.742787 ( 0.0000, 0.0000, 0.0000) 28 O 1.954883 4.696017 24.728308 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196227 6.214546 20.181173 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005304 6.254866 23.455337 ( 0.0000, 0.0000, 0.0000) 38 O 3.197381 6.215700 22.580760 ( 0.0000, 0.0000, 0.0000) 39 O 1.231036 7.752562 21.431710 ( 0.0000, 0.0000, 0.0000) 40 O 5.160988 7.752736 21.428802 ( 0.0000, 0.0000, 0.0000) 41 O 4.439716 7.777936 24.780438 ( 0.0000, 0.0000, 0.0000) 42 O 1.952770 7.775750 24.774992 ( 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 -0.001206 -0.025337 21.394320 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196720 1.536602 21.483855 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195620 0.000692 24.943204 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002287 1.670356 24.668193 ( 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 -0.001119 3.083914 21.398412 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196538 4.628561 21.452455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193312 3.207352 25.000690 ( 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 -0.001827 6.192184 21.460245 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196226 7.800792 21.465619 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001417 7.860642 24.623431 ( 0.0000, 0.0000, 0.0000) 68 O 3.187815 3.082553 26.675566 ( 0.0000, 0.0000, 0.0000) 69 O 3.179999 0.113707 26.632173 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196071 6.221407 24.519759 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003775 4.644322 24.599403 ( 0.0000, 0.0000, 1.1000) 72 O 1.982887 1.617818 24.677614 ( 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 00:30:54 -3.70 +inf -517.070060 3 1 +2.3438 iter: 2 00:31:51 -2.96 -2.40 -519.069653 3 1 +2.8634 iter: 3 00:32:48 -3.14 -1.86 -516.792193 3 1 +2.6332 iter: 4 00:33:46 -4.04 -3.17 -516.789274 2 1 +2.6770 iter: 5 00:34:43 -4.43 -3.30 -516.786809 2 1 +2.7337 iter: 6 00:35:40 -4.83 -3.58 -516.785140 2 1 +2.7402 iter: 7 00:36:37 -5.43 -3.76 -516.785221 2 1 +2.7312 iter: 8 00:37:35 -5.55 -3.86 -516.785039 2 1 +2.7225 iter: 9 00:38:32 -5.86 -3.90 -516.785080 2 1 +2.7190 iter: 10 00:39:30 -6.11 -4.07 -516.785237 2 1 +2.7110 Converged after 10 iterations. Dipole moment: (-55.313815, -56.730909, -0.225868) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.720054) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009608) 1 O ( 0.000000, 0.000000, 0.028138) 2 O ( 0.000000, 0.000000, -0.022722) 3 O ( 0.000000, 0.000000, -0.022704) 4 O ( 0.000000, 0.000000, -0.023679) 5 O ( 0.000000, 0.000000, 0.012476) 6 O ( 0.000000, 0.000000, -0.000181) 7 O ( 0.000000, 0.000000, -0.000245) 8 O ( 0.000000, 0.000000, -0.033201) 9 O ( 0.000000, 0.000000, -0.019849) 10 O ( 0.000000, 0.000000, -0.001111) 11 O ( 0.000000, 0.000000, -0.001163) 12 O ( 0.000000, 0.000000, 0.086642) 13 O ( 0.000000, 0.000000, 0.013175) 14 O ( 0.000000, 0.000000, -0.015430) 15 O ( 0.000000, 0.000000, 0.025947) 16 O ( 0.000000, 0.000000, -0.024617) 17 O ( 0.000000, 0.000000, -0.024602) 18 O ( 0.000000, 0.000000, -0.011912) 19 O ( 0.000000, 0.000000, 0.004522) 20 O ( 0.000000, 0.000000, -0.001089) 21 O ( 0.000000, 0.000000, -0.001107) 22 O ( 0.000000, 0.000000, -0.049865) 23 O ( 0.000000, 0.000000, -0.014444) 24 O ( 0.000000, 0.000000, 0.002949) 25 O ( 0.000000, 0.000000, 0.002866) 26 O ( 0.000000, 0.000000, 0.226133) 27 O ( 0.000000, 0.000000, 0.036094) 28 O ( 0.000000, 0.000000, 0.035587) 29 O ( 0.000000, 0.000000, -0.019802) 30 O ( 0.000000, 0.000000, 0.022258) 31 O ( 0.000000, 0.000000, -0.022898) 32 O ( 0.000000, 0.000000, -0.022928) 33 O ( 0.000000, 0.000000, -0.009432) 34 O ( 0.000000, 0.000000, 0.005066) 35 O ( 0.000000, 0.000000, -0.000193) 36 O ( 0.000000, 0.000000, -0.000214) 37 O ( 0.000000, 0.000000, 0.002888) 38 O ( 0.000000, 0.000000, 0.026137) 39 O ( 0.000000, 0.000000, -0.004027) 40 O ( 0.000000, 0.000000, -0.004059) 41 O ( 0.000000, 0.000000, 0.029591) 42 O ( 0.000000, 0.000000, 0.029632) 43 O ( 0.000000, 0.000000, 0.161865) 44 O ( 0.000000, 0.000000, 0.159994) 45 O ( 0.000000, 0.000000, 0.158205) 46 Ru ( 0.000000, 0.000000, -0.295531) 47 Ru ( 0.000000, 0.000000, 0.663064) 48 Ru ( 0.000000, 0.000000, -0.067763) 49 Ru ( 0.000000, 0.000000, 0.083245) 50 Ru ( 0.000000, 0.000000, -0.124885) 51 Ru ( 0.000000, 0.000000, -0.029405) 52 Ru ( 0.000000, 0.000000, -0.028626) 53 Ru ( 0.000000, 0.000000, 0.873280) 54 Ru ( 0.000000, 0.000000, -0.359271) 55 Ru ( 0.000000, 0.000000, 0.622630) 56 Ru ( 0.000000, 0.000000, -0.083303) 57 Ru ( 0.000000, 0.000000, 0.042124) 58 Ru ( 0.000000, 0.000000, -0.132296) 59 Ru ( 0.000000, 0.000000, -0.185873) 60 Ru ( 0.000000, 0.000000, -0.004081) 61 Ru ( 0.000000, 0.000000, -0.353249) 62 Ru ( 0.000000, 0.000000, 0.637712) 63 Ru ( 0.000000, 0.000000, -0.065060) 64 Ru ( 0.000000, 0.000000, 0.021738) 65 Ru ( 0.000000, 0.000000, 0.098780) 66 Ru ( 0.000000, 0.000000, -0.255009) 67 Ru ( 0.000000, 0.000000, -0.161018) 68 O ( 0.000000, 0.000000, -0.019278) 69 O ( 0.000000, 0.000000, -0.025069) 70 Ni ( 0.000000, 0.000000, 1.097198) 71 Ni ( 0.000000, 0.000000, -0.280166) 72 O ( 0.000000, 0.000000, 0.013610) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.627537 Potential: -542.677868 External: +0.000000 XC: -383.006614 Entropy (-ST): -0.314691 Local: +23.429054 -------------------------- Free energy: -516.942582 Extrapolated: -516.785237 Dipole-layer corrected work functions: 5.632014, 6.317279 eV Spin contamination: 3.209372 electrons Fermi level: -5.97465 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14513 0.32267 -5.94908 0.12496 0 338 -6.04227 0.26484 -5.92084 0.08474 0 339 -6.03916 0.26140 -5.85526 0.02804 0 340 -5.98966 0.19151 -5.83277 0.01844 1 337 -6.13196 0.31959 -6.00073 0.20918 1 338 -6.08799 0.30203 -5.92505 0.09018 1 339 -6.03655 0.25841 -5.82963 0.01738 1 340 -5.93109 0.09834 -5.80622 0.01110 No gap Forces in eV/Ang: 0 O -0.00021 -0.03904 -0.30347 1 O 0.00020 -0.01235 0.45003 2 O -0.46646 0.00140 -0.67555 3 O 0.46655 0.00144 -0.67552 4 O -0.00106 0.07009 -0.04735 5 O -0.00059 -0.01922 0.13891 6 O 0.01258 -0.00533 -0.05552 7 O -0.01325 -0.00582 -0.05765 8 O -0.00169 -0.00839 0.09733 9 O -0.00577 -0.02515 0.10466 10 O 0.04060 -0.00415 -0.00536 11 O -0.03920 -0.01218 -0.00490 12 O 0.00193 -0.02540 -0.07889 13 O -0.05796 -0.01969 -0.00179 14 O -0.00032 0.02581 -0.32957 15 O 0.00068 0.03174 0.40992 16 O -0.45739 -0.01016 -0.67730 17 O 0.45758 -0.01012 -0.67725 18 O 0.00106 -0.01659 -0.04156 19 O -0.00046 -0.13261 0.22523 20 O -0.03777 0.00899 -0.05403 21 O 0.03658 0.00873 -0.05690 22 O -0.00799 -0.00018 -0.03670 23 O 0.00274 0.05189 0.11839 24 O -0.01427 -0.06458 0.02121 25 O 0.01579 -0.06562 0.01837 26 O -0.00437 0.03631 0.01810 27 O 0.06614 0.00892 0.01082 28 O -0.06483 -0.07048 -0.00702 29 O -0.00000 0.00402 -0.33528 30 O 0.00061 -0.01985 0.37195 31 O -0.47962 0.01137 -0.67405 32 O 0.47946 0.01134 -0.67392 33 O -0.00026 0.01939 -0.00096 34 O -0.00073 0.06965 0.56724 35 O -0.02907 -0.03075 -0.08735 36 O 0.02830 -0.03009 -0.08911 37 O 0.00193 0.08437 -0.13288 38 O 0.00181 0.02105 -0.04763 39 O -0.01416 0.01256 0.02368 40 O 0.01694 0.01122 0.02647 41 O -0.01898 0.05360 0.00063 42 O -0.01588 0.01981 -0.00174 43 O 0.00012 0.00509 1.60554 44 O -0.00000 0.00333 1.60429 45 O 0.00010 0.00313 1.64159 46 Ru 0.00005 -0.01566 1.64357 47 Ru -0.00028 0.01297 -2.53474 48 Ru -0.00087 -0.01174 0.39106 49 Ru 0.00160 0.03455 -0.42159 50 Ru 0.00127 -0.00083 -0.02901 51 Ru -0.00183 0.00416 -0.00752 52 Ru -0.00630 0.00558 -0.03752 53 Ru 0.00013 0.01311 0.01224 54 Ru -0.00004 -0.00084 1.63300 55 Ru -0.00059 -0.01261 -2.48773 56 Ru -0.00201 -0.07932 0.45114 57 Ru 0.00179 0.09282 -0.36161 58 Ru 0.00198 0.01118 0.02164 59 Ru -0.00203 -0.00392 -0.00182 60 Ru -0.00296 0.01356 -0.03889 61 Ru -0.00001 0.01308 1.64372 62 Ru -0.00028 -0.00490 -2.51555 63 Ru -0.00211 0.04634 0.51505 64 Ru 0.00081 -0.11814 -0.25203 65 Ru 0.00165 -0.00194 0.01262 66 Ru -0.00119 0.00683 0.01120 67 Ru 0.00209 0.00591 0.02436 68 O -0.00175 -0.01303 0.06412 69 O 0.00654 0.04081 0.09367 70 Ni -0.00112 0.00214 0.00215 71 Ni -0.00243 -0.01512 -0.00287 72 O 0.03794 0.01284 -0.00068 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196826 -0.021031 20.159598 ( 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 -0.001031 0.009859 23.364683 ( 0.0000, 0.0000, 0.0000) 9 O 3.197734 -0.013941 22.789616 ( 0.0000, 0.0000, 0.0000) 10 O 1.263385 1.518629 21.384450 ( 0.0000, 0.0000, 0.0000) 11 O 5.130388 1.519231 21.383816 ( 0.0000, 0.0000, 0.0000) 12 O 0.000184 0.086348 25.723015 ( 0.0000, 0.0000, 0.0000) 13 O 4.400516 1.613905 24.689417 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196558 3.101222 20.170575 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002815 2.989647 23.264625 ( 0.0000, 0.0000, 0.0000) 23 O 3.197647 3.108266 22.713985 ( 0.0000, 0.0000, 0.0000) 24 O 1.238341 4.643272 21.427020 ( 0.0000, 0.0000, 0.0000) 25 O 5.155432 4.642274 21.426170 ( 0.0000, 0.0000, 0.0000) 26 O -0.002390 3.125762 25.817480 ( 0.0000, 0.0000, 0.0000) 27 O 4.431979 4.695736 24.741025 ( 0.0000, 0.0000, 0.0000) 28 O 1.955068 4.690461 24.723624 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196248 6.212031 20.180888 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003843 6.254090 23.446286 ( 0.0000, 0.0000, 0.0000) 38 O 3.197871 6.217224 22.577813 ( 0.0000, 0.0000, 0.0000) 39 O 1.227891 7.753167 21.437123 ( 0.0000, 0.0000, 0.0000) 40 O 5.163912 7.752999 21.433744 ( 0.0000, 0.0000, 0.0000) 41 O 4.440239 7.784043 24.778857 ( 0.0000, 0.0000, 0.0000) 42 O 1.951229 7.781358 24.774182 ( 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 -0.001447 -0.021455 21.402444 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196688 1.534344 21.478984 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196258 -0.000916 24.935837 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001179 1.669050 24.658294 ( 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 -0.000482 3.079786 21.397836 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196727 4.628708 21.451571 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193030 3.205366 24.995023 ( 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 -0.001786 6.190526 21.462583 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196307 7.799476 21.460887 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000200 7.853880 24.623545 ( 0.0000, 0.0000, 0.0000) 68 O 3.187202 3.078943 26.682463 ( 0.0000, 0.0000, 0.0000) 69 O 3.179419 0.119801 26.642213 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196173 6.223949 24.520509 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004230 4.645716 24.614833 ( 0.0000, 0.0000, 1.1000) 72 O 1.989696 1.615444 24.682386 ( 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 00:42:01 -2.17 +inf -517.100664 3 1 +2.7721 iter: 2 00:42:58 -2.57 -2.36 -519.280255 4 1 +1.2885 iter: 3 00:43:55 -2.88 -1.93 -516.817868 3 1 +2.7607 iter: 4 00:44:52 -3.76 -2.76 -516.782966 2 1 +2.7231 iter: 5 00:45:50 -4.05 -2.97 -516.769755 3 1 +2.6909 iter: 6 00:46:47 -4.27 -3.18 -516.767003 2 1 +2.6750 iter: 7 00:47:44 -4.65 -3.29 -516.766537 2 1 +2.6762 iter: 8 00:48:41 -4.83 -3.32 -516.767795 2 1 +2.6403 iter: 9 00:49:39 -5.22 -3.27 -516.766218 2 1 +2.6507 iter: 10 00:50:36 -5.26 -3.41 -516.765794 2 1 +2.6506 iter: 11 00:51:33 -5.06 -3.46 -516.765551 2 1 +2.6522 iter: 12 00:52:30 -5.28 -3.57 -516.765912 2 1 +2.6393 iter: 13 00:53:27 -5.19 -3.48 -516.766118 2 1 +2.6611 iter: 14 00:54:24 -5.10 -3.53 -516.765550 2 1 +2.6531 iter: 15 00:55:22 -5.37 -3.71 -516.765648 2 1 +2.6498 iter: 16 00:56:19 -5.58 -3.75 -516.765787 2 1 +2.6346 iter: 17 00:57:17 -6.14 -3.81 -516.765604 2 1 +2.6449 iter: 18 00:58:14 -6.31 -3.85 -516.765543 2 1 +2.6414 iter: 19 00:59:11 -6.22 -3.96 -516.765521 2 1 +2.6394 iter: 20 01:00:09 -6.31 -4.03 -516.765505 2 1 +2.6343 Converged after 20 iterations. Dipole moment: (-55.682486, -56.454941, -0.251009) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.638488) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009689) 1 O ( 0.000000, 0.000000, 0.028061) 2 O ( 0.000000, 0.000000, -0.024346) 3 O ( 0.000000, 0.000000, -0.024309) 4 O ( 0.000000, 0.000000, -0.023913) 5 O ( 0.000000, 0.000000, 0.013208) 6 O ( 0.000000, 0.000000, -0.000114) 7 O ( 0.000000, 0.000000, -0.000198) 8 O ( 0.000000, 0.000000, -0.034691) 9 O ( 0.000000, 0.000000, -0.020705) 10 O ( 0.000000, 0.000000, -0.001850) 11 O ( 0.000000, 0.000000, -0.001886) 12 O ( 0.000000, 0.000000, 0.089027) 13 O ( 0.000000, 0.000000, 0.012226) 14 O ( 0.000000, 0.000000, -0.015943) 15 O ( 0.000000, 0.000000, 0.025965) 16 O ( 0.000000, 0.000000, -0.026325) 17 O ( 0.000000, 0.000000, -0.026295) 18 O ( 0.000000, 0.000000, -0.012163) 19 O ( 0.000000, 0.000000, 0.004972) 20 O ( 0.000000, 0.000000, -0.001097) 21 O ( 0.000000, 0.000000, -0.001129) 22 O ( 0.000000, 0.000000, -0.049091) 23 O ( 0.000000, 0.000000, -0.014989) 24 O ( 0.000000, 0.000000, 0.002407) 25 O ( 0.000000, 0.000000, 0.002344) 26 O ( 0.000000, 0.000000, 0.224474) 27 O ( 0.000000, 0.000000, 0.038253) 28 O ( 0.000000, 0.000000, 0.037150) 29 O ( 0.000000, 0.000000, -0.020017) 30 O ( 0.000000, 0.000000, 0.022134) 31 O ( 0.000000, 0.000000, -0.024306) 32 O ( 0.000000, 0.000000, -0.024330) 33 O ( 0.000000, 0.000000, -0.009478) 34 O ( 0.000000, 0.000000, 0.005211) 35 O ( 0.000000, 0.000000, -0.000343) 36 O ( 0.000000, 0.000000, -0.000367) 37 O ( 0.000000, 0.000000, 0.003691) 38 O ( 0.000000, 0.000000, 0.025761) 39 O ( 0.000000, 0.000000, -0.004997) 40 O ( 0.000000, 0.000000, -0.005004) 41 O ( 0.000000, 0.000000, 0.031138) 42 O ( 0.000000, 0.000000, 0.030670) 43 O ( 0.000000, 0.000000, 0.163198) 44 O ( 0.000000, 0.000000, 0.161787) 45 O ( 0.000000, 0.000000, 0.159249) 46 Ru ( 0.000000, 0.000000, -0.312772) 47 Ru ( 0.000000, 0.000000, 0.670958) 48 Ru ( 0.000000, 0.000000, -0.068314) 49 Ru ( 0.000000, 0.000000, 0.089842) 50 Ru ( 0.000000, 0.000000, -0.140342) 51 Ru ( 0.000000, 0.000000, -0.045699) 52 Ru ( 0.000000, 0.000000, -0.031737) 53 Ru ( 0.000000, 0.000000, 0.855842) 54 Ru ( 0.000000, 0.000000, -0.384323) 55 Ru ( 0.000000, 0.000000, 0.632893) 56 Ru ( 0.000000, 0.000000, -0.084036) 57 Ru ( 0.000000, 0.000000, 0.042837) 58 Ru ( 0.000000, 0.000000, -0.134514) 59 Ru ( 0.000000, 0.000000, -0.181407) 60 Ru ( 0.000000, 0.000000, -0.006299) 61 Ru ( 0.000000, 0.000000, -0.371667) 62 Ru ( 0.000000, 0.000000, 0.641232) 63 Ru ( 0.000000, 0.000000, -0.068093) 64 Ru ( 0.000000, 0.000000, 0.027143) 65 Ru ( 0.000000, 0.000000, 0.088446) 66 Ru ( 0.000000, 0.000000, -0.260925) 67 Ru ( 0.000000, 0.000000, -0.151586) 68 O ( 0.000000, 0.000000, -0.020250) 69 O ( 0.000000, 0.000000, -0.027767) 70 Ni ( 0.000000, 0.000000, 1.115182) 71 Ni ( 0.000000, 0.000000, -0.272138) 72 O ( 0.000000, 0.000000, 0.012815) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +382.166983 Potential: -539.747670 External: +0.000000 XC: -382.501445 Entropy (-ST): -0.313067 Local: +23.473162 -------------------------- Free energy: -516.922038 Extrapolated: -516.765505 Dipole-layer corrected work functions: 5.627677, 6.389216 eV Spin contamination: 3.319396 electrons Fermi level: -6.00845 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17479 0.32178 -5.98842 0.13373 0 338 -6.07526 0.26396 -5.95302 0.08272 0 339 -6.07411 0.26269 -5.89255 0.02988 0 340 -6.02501 0.19403 -5.86807 0.01897 1 337 -6.16400 0.31911 -6.03661 0.21240 1 338 -6.12106 0.30162 -5.96014 0.09188 1 339 -6.06228 0.24862 -5.86440 0.01770 1 340 -5.96160 0.09384 -5.83971 0.01103 No gap Forces in eV/Ang: 0 O -0.00012 -0.04055 -0.30531 1 O 0.00037 -0.01343 0.43766 2 O -0.46233 0.00230 -0.67152 3 O 0.46252 0.00232 -0.67152 4 O 0.00151 -0.02862 0.07153 5 O -0.00198 -0.01576 0.21100 6 O 0.02154 -0.00562 -0.07031 7 O -0.02207 -0.00544 -0.07242 8 O -0.00979 0.13733 -0.21194 9 O 0.00352 0.01034 -0.18261 10 O -0.05960 0.02291 0.06208 11 O 0.05945 0.01254 0.05865 12 O -0.00278 0.03859 0.08002 13 O 0.27957 0.08199 -0.06155 14 O -0.00027 0.01766 -0.32793 15 O 0.00046 0.03251 0.40356 16 O -0.45260 -0.01071 -0.67248 17 O 0.45276 -0.01064 -0.67239 18 O 0.00036 0.00351 0.11890 19 O 0.00172 -0.16475 0.20008 20 O -0.03184 0.01234 -0.06009 21 O 0.03071 0.01145 -0.06281 22 O -0.01589 -0.17380 0.12480 23 O 0.00569 -0.02638 -0.12627 24 O 0.04829 0.08248 -0.03357 25 O -0.06090 0.09293 -0.03958 26 O -0.01478 -0.11120 -0.13669 27 O 0.07205 0.03315 0.01920 28 O -0.06277 0.05038 0.03014 29 O -0.00002 0.01114 -0.33226 30 O 0.00054 -0.01998 0.36336 31 O -0.47702 0.01118 -0.66919 32 O 0.47679 0.01114 -0.66910 33 O 0.00157 0.04040 -0.01286 34 O -0.00118 0.06319 0.60723 35 O -0.03067 -0.03355 -0.08237 36 O 0.02987 -0.03318 -0.08441 37 O -0.00522 -0.00448 0.16945 38 O -0.00126 -0.02014 0.02082 39 O 0.06627 0.02776 -0.06354 40 O -0.04636 0.03487 -0.03568 41 O -0.00336 -0.13457 0.03449 42 O 0.03992 -0.16393 0.02673 43 O 0.00013 0.00427 1.61984 44 O 0.00003 0.00529 1.61791 45 O 0.00005 0.00163 1.65522 46 Ru 0.00003 -0.01549 1.64896 47 Ru -0.00036 0.01384 -2.53285 48 Ru -0.00093 -0.01341 0.32508 49 Ru 0.00141 0.02987 -0.41889 50 Ru 0.00481 -0.09504 -0.13748 51 Ru 0.00252 0.08034 0.16303 52 Ru -0.02933 0.12157 0.81617 53 Ru -0.03089 0.17853 0.19983 54 Ru -0.00004 -0.00199 1.63588 55 Ru -0.00050 -0.01134 -2.48768 56 Ru -0.00164 -0.07138 0.38438 57 Ru 0.00145 0.10284 -0.36163 58 Ru -0.00721 0.02175 -0.00577 59 Ru 0.00314 -0.11504 0.02425 60 Ru 0.01348 0.00479 0.60894 61 Ru -0.00003 0.01384 1.64602 62 Ru -0.00021 -0.00707 -2.51139 63 Ru -0.00224 0.04177 0.49643 64 Ru 0.00124 -0.11488 -0.22912 65 Ru 0.00492 -0.06099 -0.08855 66 Ru -0.00566 0.09976 0.08200 67 Ru -0.04232 -0.02123 0.04593 68 O 0.00516 0.06711 -0.54493 69 O 0.02939 -0.08688 -0.69725 70 Ni -0.01300 -0.02991 -0.00488 71 Ni -0.00309 -0.02086 -0.08991 72 O -0.25669 0.05382 -0.07103 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196951 -0.022350 20.163758 ( 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 -0.001350 0.014280 23.356121 ( 0.0000, 0.0000, 0.0000) 9 O 3.198126 -0.012276 22.783715 ( 0.0000, 0.0000, 0.0000) 10 O 1.260127 1.520188 21.386141 ( 0.0000, 0.0000, 0.0000) 11 O 5.133466 1.520522 21.385194 ( 0.0000, 0.0000, 0.0000) 12 O -0.000526 0.089193 25.731644 ( 0.0000, 0.0000, 0.0000) 13 O 4.406558 1.616502 24.685901 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196362 3.101522 20.176238 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003340 2.983618 23.267757 ( 0.0000, 0.0000, 0.0000) 23 O 3.197609 3.107612 22.708645 ( 0.0000, 0.0000, 0.0000) 24 O 1.239666 4.648244 21.425085 ( 0.0000, 0.0000, 0.0000) 25 O 5.153438 4.647691 21.423881 ( 0.0000, 0.0000, 0.0000) 26 O -0.003092 3.128156 25.811727 ( 0.0000, 0.0000, 0.0000) 27 O 4.432952 4.696881 24.742346 ( 0.0000, 0.0000, 0.0000) 28 O 1.954714 4.694680 24.727405 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196247 6.214186 20.180983 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004973 6.254959 23.453240 ( 0.0000, 0.0000, 0.0000) 38 O 3.197512 6.216114 22.579778 ( 0.0000, 0.0000, 0.0000) 39 O 1.230423 7.752894 21.432795 ( 0.0000, 0.0000, 0.0000) 40 O 5.161623 7.753011 21.429853 ( 0.0000, 0.0000, 0.0000) 41 O 4.439655 7.779174 24.780270 ( 0.0000, 0.0000, 0.0000) 42 O 1.952499 7.776619 24.774969 ( 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 -0.001236 -0.024259 21.395815 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196699 1.536139 21.483350 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195561 0.000415 24.942783 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002028 1.670653 24.665999 ( 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 -0.000952 3.082631 21.398470 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196586 4.628255 21.452193 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193436 3.207206 25.000300 ( 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 -0.001799 6.191532 21.460277 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196234 7.801015 21.464597 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001058 7.858547 24.624019 ( 0.0000, 0.0000, 0.0000) 68 O 3.187603 3.081839 26.676565 ( 0.0000, 0.0000, 0.0000) 69 O 3.179949 0.115206 26.633858 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196083 6.221814 24.519996 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003852 4.644953 24.602938 ( 0.0000, 0.0000, 1.1000) 72 O 1.983969 1.617512 24.678700 ( 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 01:02:41 -2.34 +inf -517.298246 3 1 +2.9075 iter: 2 01:03:39 -2.52 -2.25 -521.021525 3 1 +1.4573 iter: 3 01:04:36 -2.89 -1.80 -516.813752 3 1 +2.6738 iter: 4 01:05:34 -3.63 -2.85 -516.804074 3 1 +2.6613 iter: 5 01:06:28 -3.79 -3.00 -516.790969 3 1 +2.6681 iter: 6 01:07:22 -4.38 -3.25 -516.790985 2 1 +2.6480 iter: 7 01:08:19 -4.47 -3.18 -516.789524 3 1 +2.6802 iter: 8 01:09:17 -5.19 -3.25 -516.787290 2 1 +2.6698 iter: 9 01:10:14 -5.21 -3.40 -516.787042 2 1 +2.6732 iter: 10 01:11:11 -5.31 -3.45 -516.787019 2 1 +2.6708 iter: 11 01:12:09 -5.61 -3.52 -516.787260 2 1 +2.6727 iter: 12 01:13:06 -5.36 -3.48 -516.787069 2 1 +2.6586 iter: 13 01:14:04 -5.29 -3.53 -516.786679 2 1 +2.6584 iter: 14 01:15:01 -5.31 -3.68 -516.786667 2 1 +2.6491 iter: 15 01:15:58 -5.40 -3.70 -516.786365 2 1 +2.6528 iter: 16 01:16:56 -5.75 -3.88 -516.786355 2 1 +2.6486 iter: 17 01:17:53 -5.89 -3.82 -516.786234 2 1 +2.6508 iter: 18 01:18:51 -5.95 -3.96 -516.786237 2 1 +2.6486 iter: 19 01:19:48 -6.18 -3.91 -516.786211 2 1 +2.6504 iter: 20 01:20:46 -6.50 -4.02 -516.786215 2 1 +2.6485 Converged after 20 iterations. Dipole moment: (-55.399777, -56.714283, -0.230848) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.649480) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010033) 1 O ( 0.000000, 0.000000, 0.028072) 2 O ( 0.000000, 0.000000, -0.024219) 3 O ( 0.000000, 0.000000, -0.024197) 4 O ( 0.000000, 0.000000, -0.024253) 5 O ( 0.000000, 0.000000, 0.013032) 6 O ( 0.000000, 0.000000, -0.000198) 7 O ( 0.000000, 0.000000, -0.000268) 8 O ( 0.000000, 0.000000, -0.033979) 9 O ( 0.000000, 0.000000, -0.020454) 10 O ( 0.000000, 0.000000, -0.001551) 11 O ( 0.000000, 0.000000, -0.001604) 12 O ( 0.000000, 0.000000, 0.089228) 13 O ( 0.000000, 0.000000, 0.013009) 14 O ( 0.000000, 0.000000, -0.016075) 15 O ( 0.000000, 0.000000, 0.025987) 16 O ( 0.000000, 0.000000, -0.026216) 17 O ( 0.000000, 0.000000, -0.026198) 18 O ( 0.000000, 0.000000, -0.012098) 19 O ( 0.000000, 0.000000, 0.004959) 20 O ( 0.000000, 0.000000, -0.001143) 21 O ( 0.000000, 0.000000, -0.001163) 22 O ( 0.000000, 0.000000, -0.050851) 23 O ( 0.000000, 0.000000, -0.014876) 24 O ( 0.000000, 0.000000, 0.002764) 25 O ( 0.000000, 0.000000, 0.002680) 26 O ( 0.000000, 0.000000, 0.227614) 27 O ( 0.000000, 0.000000, 0.036825) 28 O ( 0.000000, 0.000000, 0.036181) 29 O ( 0.000000, 0.000000, -0.020411) 30 O ( 0.000000, 0.000000, 0.022191) 31 O ( 0.000000, 0.000000, -0.024285) 32 O ( 0.000000, 0.000000, -0.024313) 33 O ( 0.000000, 0.000000, -0.009412) 34 O ( 0.000000, 0.000000, 0.005521) 35 O ( 0.000000, 0.000000, -0.000242) 36 O ( 0.000000, 0.000000, -0.000265) 37 O ( 0.000000, 0.000000, 0.002926) 38 O ( 0.000000, 0.000000, 0.025674) 39 O ( 0.000000, 0.000000, -0.004525) 40 O ( 0.000000, 0.000000, -0.004551) 41 O ( 0.000000, 0.000000, 0.030309) 42 O ( 0.000000, 0.000000, 0.030244) 43 O ( 0.000000, 0.000000, 0.162458) 44 O ( 0.000000, 0.000000, 0.161286) 45 O ( 0.000000, 0.000000, 0.159342) 46 Ru ( 0.000000, 0.000000, -0.311081) 47 Ru ( 0.000000, 0.000000, 0.667102) 48 Ru ( 0.000000, 0.000000, -0.068254) 49 Ru ( 0.000000, 0.000000, 0.088547) 50 Ru ( 0.000000, 0.000000, -0.134756) 51 Ru ( 0.000000, 0.000000, -0.038175) 52 Ru ( 0.000000, 0.000000, -0.030234) 53 Ru ( 0.000000, 0.000000, 0.872090) 54 Ru ( 0.000000, 0.000000, -0.380760) 55 Ru ( 0.000000, 0.000000, 0.632624) 56 Ru ( 0.000000, 0.000000, -0.085463) 57 Ru ( 0.000000, 0.000000, 0.043695) 58 Ru ( 0.000000, 0.000000, -0.135717) 59 Ru ( 0.000000, 0.000000, -0.183522) 60 Ru ( 0.000000, 0.000000, -0.004874) 61 Ru ( 0.000000, 0.000000, -0.371455) 62 Ru ( 0.000000, 0.000000, 0.639857) 63 Ru ( 0.000000, 0.000000, -0.068175) 64 Ru ( 0.000000, 0.000000, 0.025645) 65 Ru ( 0.000000, 0.000000, 0.095240) 66 Ru ( 0.000000, 0.000000, -0.263022) 67 Ru ( 0.000000, 0.000000, -0.153366) 68 O ( 0.000000, 0.000000, -0.019827) 69 O ( 0.000000, 0.000000, -0.026000) 70 Ni ( 0.000000, 0.000000, 1.106401) 71 Ni ( 0.000000, 0.000000, -0.285718) 72 O ( 0.000000, 0.000000, 0.013485) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.826074 Potential: -541.955425 External: +0.000000 XC: -382.942276 Entropy (-ST): -0.313508 Local: +23.442166 -------------------------- Free energy: -516.942969 Extrapolated: -516.786215 Dipole-layer corrected work functions: 5.627391, 6.327765 eV Spin contamination: 3.322097 electrons Fermi level: -5.97758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14523 0.32207 -5.95710 0.13300 0 338 -6.04374 0.26324 -5.92348 0.08437 0 339 -6.04188 0.26116 -5.85935 0.02864 0 340 -5.99418 0.19408 -5.83752 0.01909 1 337 -6.13401 0.31935 -6.00584 0.21256 1 338 -6.09021 0.30162 -5.92924 0.09185 1 339 -6.03519 0.25331 -5.83379 0.01779 1 340 -5.93051 0.09354 -5.80909 0.01109 No gap Forces in eV/Ang: 0 O -0.00024 -0.04006 -0.29869 1 O 0.00021 -0.01285 0.43564 2 O -0.46454 0.00177 -0.66985 3 O 0.46464 0.00182 -0.66983 4 O -0.00070 0.05038 -0.02933 5 O -0.00060 -0.01390 0.13091 6 O 0.01520 -0.00488 -0.05343 7 O -0.01578 -0.00549 -0.05547 8 O -0.00128 -0.01065 0.05408 9 O -0.00391 -0.00624 0.07313 10 O 0.01206 -0.00047 -0.00520 11 O -0.01038 -0.00643 -0.00613 12 O 0.00447 -0.00998 -0.04306 13 O -0.03480 0.00437 -0.01380 14 O -0.00038 0.02507 -0.32693 15 O 0.00064 0.03005 0.39825 16 O -0.45511 -0.01046 -0.67155 17 O 0.45528 -0.01041 -0.67150 18 O 0.00016 -0.01701 -0.04156 19 O -0.00039 -0.13771 0.21398 20 O -0.03632 0.00778 -0.05345 21 O 0.03524 0.00761 -0.05630 22 O -0.00492 -0.00144 -0.02226 23 O 0.00087 0.03526 0.08877 24 O -0.00389 -0.02982 0.01936 25 O 0.00358 -0.02858 0.01566 26 O -0.00418 0.04903 0.01441 27 O 0.04749 -0.00368 0.01393 28 O -0.04266 -0.05306 0.00180 29 O 0.00001 0.00606 -0.33177 30 O 0.00058 -0.01793 0.36110 31 O -0.47837 0.01135 -0.66828 32 O 0.47820 0.01131 -0.66815 33 O -0.00014 0.01927 0.00382 34 O -0.00086 0.06767 0.55997 35 O -0.02793 -0.02997 -0.08822 36 O 0.02717 -0.02929 -0.09010 37 O 0.00070 0.08737 -0.09435 38 O 0.00040 0.00828 -0.02093 39 O -0.00974 0.00280 0.01664 40 O 0.01207 0.00176 0.02071 41 O -0.02592 0.03093 0.00038 42 O 0.00641 0.01147 -0.00179 43 O 0.00012 0.00565 1.62581 44 O 0.00000 0.00362 1.62188 45 O 0.00010 0.00220 1.65905 46 Ru 0.00006 -0.01607 1.65279 47 Ru -0.00028 0.01554 -2.52978 48 Ru -0.00095 -0.00756 0.39716 49 Ru 0.00145 0.02916 -0.42375 50 Ru 0.00238 -0.03463 -0.02344 51 Ru -0.00171 0.00329 -0.01798 52 Ru -0.00729 0.04777 -0.02706 53 Ru 0.00387 -0.05676 0.04690 54 Ru -0.00005 -0.00022 1.64024 55 Ru -0.00056 -0.01194 -2.48573 56 Ru -0.00166 -0.07954 0.46835 57 Ru 0.00158 0.09477 -0.36878 58 Ru -0.00038 0.04486 0.03331 59 Ru -0.00287 0.02959 0.01365 60 Ru -0.01566 -0.02037 -0.01957 61 Ru -0.00002 0.01262 1.65207 62 Ru -0.00025 -0.00825 -2.50816 63 Ru -0.00205 0.04412 0.51113 64 Ru 0.00077 -0.11367 -0.25945 65 Ru 0.00247 0.01891 0.06473 66 Ru 0.00004 -0.03416 0.03895 67 Ru 0.00418 0.09996 0.00100 68 O -0.00176 -0.01768 0.03305 69 O 0.00741 0.02799 0.04702 70 Ni -0.00145 -0.00082 -0.01358 71 Ni 0.00003 -0.02877 -0.00956 72 O 0.02503 0.01234 -0.01469 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196939 -0.021645 20.163151 ( 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 -0.001290 0.013715 23.356948 ( 0.0000, 0.0000, 0.0000) 9 O 3.198030 -0.012418 22.784747 ( 0.0000, 0.0000, 0.0000) 10 O 1.260475 1.520036 21.386075 ( 0.0000, 0.0000, 0.0000) 11 O 5.133160 1.520333 21.385161 ( 0.0000, 0.0000, 0.0000) 12 O -0.000429 0.088618 25.730541 ( 0.0000, 0.0000, 0.0000) 13 O 4.405999 1.616199 24.685985 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196377 3.101165 20.175618 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003326 2.984199 23.267669 ( 0.0000, 0.0000, 0.0000) 23 O 3.197639 3.107850 22.709856 ( 0.0000, 0.0000, 0.0000) 24 O 1.239466 4.647683 21.425413 ( 0.0000, 0.0000, 0.0000) 25 O 5.153661 4.647102 21.424215 ( 0.0000, 0.0000, 0.0000) 26 O -0.003065 3.128032 25.812641 ( 0.0000, 0.0000, 0.0000) 27 O 4.433147 4.696779 24.742389 ( 0.0000, 0.0000, 0.0000) 28 O 1.954484 4.693748 24.727015 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196261 6.214205 20.180946 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004871 6.255356 23.452047 ( 0.0000, 0.0000, 0.0000) 38 O 3.197556 6.216242 22.579318 ( 0.0000, 0.0000, 0.0000) 39 O 1.230034 7.752980 21.433519 ( 0.0000, 0.0000, 0.0000) 40 O 5.162058 7.753059 21.430591 ( 0.0000, 0.0000, 0.0000) 41 O 4.439432 7.779850 24.780268 ( 0.0000, 0.0000, 0.0000) 42 O 1.952442 7.776958 24.774981 ( 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 -0.001214 -0.024524 21.396269 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196681 1.535999 21.482977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195529 0.001095 24.942493 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001912 1.669958 24.665975 ( 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 -0.000924 3.082918 21.398779 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196578 4.628594 21.452271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193193 3.206773 25.000161 ( 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 -0.001768 6.191539 21.461232 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196233 7.800560 21.464816 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000897 7.859197 24.624344 ( 0.0000, 0.0000, 0.0000) 68 O 3.187521 3.081501 26.677010 ( 0.0000, 0.0000, 0.0000) 69 O 3.180001 0.116144 26.634352 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196066 6.221964 24.520044 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003903 4.644844 24.603950 ( 0.0000, 0.0000, 1.1000) 72 O 1.984406 1.617408 24.678796 ( 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 01:23:10 -3.37 +inf -517.861694 3 1 +3.0065 iter: 2 01:24:08 -2.22 -2.04 -532.036224 3 1 +0.4850 iter: 3 01:25:05 -2.49 -1.54 -516.820436 4 1 +2.6714 iter: 4 01:26:03 -3.31 -2.76 -516.797369 3 1 +2.6911 iter: 5 01:27:00 -3.50 -3.07 -516.787357 2 1 +2.7339 iter: 6 01:27:57 -4.33 -3.38 -516.786702 2 1 +2.7238 iter: 7 01:28:55 -4.40 -3.53 -516.786725 3 1 +2.7364 iter: 8 01:29:52 -5.17 -3.45 -516.785315 2 1 +2.7265 iter: 9 01:30:50 -5.27 -3.68 -516.784991 2 1 +2.7164 iter: 10 01:31:47 -5.36 -3.83 -516.785336 2 1 +2.6970 iter: 11 01:32:44 -5.80 -3.99 -516.785628 2 1 +2.6916 iter: 12 01:33:41 -6.07 -3.99 -516.785577 2 1 +2.6842 iter: 13 01:34:39 -6.61 -4.10 -516.785662 2 1 +2.6845 Converged after 13 iterations. Dipole moment: (-55.432124, -56.746540, -0.230738) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.689519) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009550) 1 O ( 0.000000, 0.000000, 0.027880) 2 O ( 0.000000, 0.000000, -0.023502) 3 O ( 0.000000, 0.000000, -0.023478) 4 O ( 0.000000, 0.000000, -0.024067) 5 O ( 0.000000, 0.000000, 0.012771) 6 O ( 0.000000, 0.000000, -0.000178) 7 O ( 0.000000, 0.000000, -0.000252) 8 O ( 0.000000, 0.000000, -0.033598) 9 O ( 0.000000, 0.000000, -0.020132) 10 O ( 0.000000, 0.000000, -0.001565) 11 O ( 0.000000, 0.000000, -0.001615) 12 O ( 0.000000, 0.000000, 0.085812) 13 O ( 0.000000, 0.000000, 0.012767) 14 O ( 0.000000, 0.000000, -0.015712) 15 O ( 0.000000, 0.000000, 0.025851) 16 O ( 0.000000, 0.000000, -0.025560) 17 O ( 0.000000, 0.000000, -0.025540) 18 O ( 0.000000, 0.000000, -0.012067) 19 O ( 0.000000, 0.000000, 0.004641) 20 O ( 0.000000, 0.000000, -0.001127) 21 O ( 0.000000, 0.000000, -0.001149) 22 O ( 0.000000, 0.000000, -0.048076) 23 O ( 0.000000, 0.000000, -0.014681) 24 O ( 0.000000, 0.000000, 0.002638) 25 O ( 0.000000, 0.000000, 0.002556) 26 O ( 0.000000, 0.000000, 0.226553) 27 O ( 0.000000, 0.000000, 0.037584) 28 O ( 0.000000, 0.000000, 0.036829) 29 O ( 0.000000, 0.000000, -0.019833) 30 O ( 0.000000, 0.000000, 0.022131) 31 O ( 0.000000, 0.000000, -0.023555) 32 O ( 0.000000, 0.000000, -0.023583) 33 O ( 0.000000, 0.000000, -0.009524) 34 O ( 0.000000, 0.000000, 0.005108) 35 O ( 0.000000, 0.000000, -0.000252) 36 O ( 0.000000, 0.000000, -0.000275) 37 O ( 0.000000, 0.000000, 0.002721) 38 O ( 0.000000, 0.000000, 0.026312) 39 O ( 0.000000, 0.000000, -0.004480) 40 O ( 0.000000, 0.000000, -0.004505) 41 O ( 0.000000, 0.000000, 0.030741) 42 O ( 0.000000, 0.000000, 0.030591) 43 O ( 0.000000, 0.000000, 0.162788) 44 O ( 0.000000, 0.000000, 0.161439) 45 O ( 0.000000, 0.000000, 0.159391) 46 Ru ( 0.000000, 0.000000, -0.302207) 47 Ru ( 0.000000, 0.000000, 0.664932) 48 Ru ( 0.000000, 0.000000, -0.068367) 49 Ru ( 0.000000, 0.000000, 0.086965) 50 Ru ( 0.000000, 0.000000, -0.134153) 51 Ru ( 0.000000, 0.000000, -0.037914) 52 Ru ( 0.000000, 0.000000, -0.031520) 53 Ru ( 0.000000, 0.000000, 0.868232) 54 Ru ( 0.000000, 0.000000, -0.374277) 55 Ru ( 0.000000, 0.000000, 0.631446) 56 Ru ( 0.000000, 0.000000, -0.084587) 57 Ru ( 0.000000, 0.000000, 0.043429) 58 Ru ( 0.000000, 0.000000, -0.136432) 59 Ru ( 0.000000, 0.000000, -0.181534) 60 Ru ( 0.000000, 0.000000, -0.007055) 61 Ru ( 0.000000, 0.000000, -0.364591) 62 Ru ( 0.000000, 0.000000, 0.638134) 63 Ru ( 0.000000, 0.000000, -0.067548) 64 Ru ( 0.000000, 0.000000, 0.025057) 65 Ru ( 0.000000, 0.000000, 0.091941) 66 Ru ( 0.000000, 0.000000, -0.257298) 67 Ru ( 0.000000, 0.000000, -0.159606) 68 O ( 0.000000, 0.000000, -0.020795) 69 O ( 0.000000, 0.000000, -0.026822) 70 Ni ( 0.000000, 0.000000, 1.109839) 71 Ni ( 0.000000, 0.000000, -0.261662) 72 O ( 0.000000, 0.000000, 0.013234) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.123425 Potential: -542.296156 External: +0.000000 XC: -382.899559 Entropy (-ST): -0.313573 Local: +23.443415 -------------------------- Free energy: -516.942449 Extrapolated: -516.785662 Dipole-layer corrected work functions: 5.632429, 6.332468 eV Spin contamination: 3.262416 electrons Fermi level: -5.98245 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15128 0.32232 -5.95848 0.12747 0 338 -6.04912 0.26380 -5.92795 0.08388 0 339 -6.04839 0.26300 -5.86330 0.02816 0 340 -5.99812 0.19257 -5.84067 0.01848 1 337 -6.13965 0.31956 -6.00939 0.21051 1 338 -6.09534 0.30177 -5.93328 0.09074 1 339 -6.04158 0.25513 -5.83709 0.01727 1 340 -5.93658 0.09517 -5.81327 0.01094 No gap Forces in eV/Ang: 0 O -0.00022 -0.03869 -0.31479 1 O 0.00022 -0.01245 0.44731 2 O -0.46658 0.00144 -0.67492 3 O 0.46671 0.00148 -0.67489 4 O 0.00009 0.03618 -0.00062 5 O -0.00099 -0.02044 0.16205 6 O 0.01757 -0.00485 -0.06797 7 O -0.01817 -0.00503 -0.07015 8 O -0.00378 0.03139 -0.00953 9 O -0.00302 -0.00623 -0.01064 10 O 0.00276 0.00508 0.01812 11 O -0.00082 -0.00277 0.01775 12 O -0.00006 -0.00134 -0.01557 13 O 0.04103 0.01620 -0.01098 14 O -0.00027 0.02169 -0.33833 15 O 0.00060 0.03153 0.41169 16 O -0.45788 -0.01025 -0.67666 17 O 0.45806 -0.01020 -0.67660 18 O -0.00021 -0.01223 0.01146 19 O 0.00036 -0.14277 0.21668 20 O -0.03550 0.01021 -0.05784 21 O 0.03432 0.00970 -0.06065 22 O -0.01123 -0.05794 0.01596 23 O 0.00502 0.02206 0.02886 24 O 0.01011 -0.01802 -0.00413 25 O -0.01370 -0.01533 -0.00744 26 O -0.01203 0.00624 -0.04175 27 O 0.08351 0.00541 0.01819 28 O -0.07605 -0.04259 0.00884 29 O -0.00001 0.00607 -0.34493 30 O 0.00056 -0.01957 0.37178 31 O -0.48049 0.01146 -0.67335 32 O 0.48031 0.01143 -0.67324 33 O 0.00002 0.02641 -0.00460 34 O -0.00073 0.06743 0.57096 35 O -0.02973 -0.03143 -0.08645 36 O 0.02898 -0.03093 -0.08837 37 O -0.00250 0.04429 -0.03687 38 O 0.00056 0.00736 -0.01937 39 O 0.01117 0.01947 -0.01463 40 O -0.00337 0.02000 -0.00479 41 O -0.00322 -0.00823 0.02741 42 O -0.00823 -0.03870 0.02361 43 O 0.00011 0.00493 1.60969 44 O 0.00001 0.00491 1.60613 45 O 0.00008 0.00143 1.64355 46 Ru 0.00005 -0.01528 1.63510 47 Ru -0.00030 0.01481 -2.53338 48 Ru -0.00061 -0.01446 0.36850 49 Ru 0.00141 0.03609 -0.42540 50 Ru -0.00032 -0.00395 -0.04765 51 Ru 0.00173 0.02336 0.03363 52 Ru -0.00461 0.00154 0.14272 53 Ru -0.01476 0.08693 0.02865 54 Ru -0.00003 -0.00145 1.62301 55 Ru -0.00056 -0.01217 -2.48999 56 Ru -0.00194 -0.07620 0.42816 57 Ru 0.00162 0.09666 -0.36607 58 Ru -0.00167 -0.00367 0.00178 59 Ru 0.00105 -0.04334 -0.01039 60 Ru 0.00602 0.02133 0.09051 61 Ru -0.00002 0.01329 1.63323 62 Ru -0.00024 -0.00727 -2.51376 63 Ru -0.00200 0.04758 0.51179 64 Ru 0.00078 -0.11981 -0.25104 65 Ru 0.00057 -0.01458 -0.03456 66 Ru 0.00007 0.05077 0.00060 67 Ru -0.01562 -0.05691 0.02591 68 O 0.00111 0.00811 -0.07238 69 O 0.01434 -0.00248 -0.09592 70 Ni -0.00447 -0.00264 0.00951 71 Ni -0.00406 -0.00735 -0.01172 72 O -0.04391 0.02314 -0.01160 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196960 -0.021570 20.163089 ( 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 -0.001292 0.013647 23.356580 ( 0.0000, 0.0000, 0.0000) 9 O 3.198035 -0.012269 22.784696 ( 0.0000, 0.0000, 0.0000) 10 O 1.260407 1.520021 21.386244 ( 0.0000, 0.0000, 0.0000) 11 O 5.133252 1.520301 21.385349 ( 0.0000, 0.0000, 0.0000) 12 O -0.000473 0.088603 25.730873 ( 0.0000, 0.0000, 0.0000) 13 O 4.406296 1.616434 24.685943 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196347 3.101012 20.175720 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003205 2.983982 23.267844 ( 0.0000, 0.0000, 0.0000) 23 O 3.197639 3.107862 22.709742 ( 0.0000, 0.0000, 0.0000) 24 O 1.239533 4.647682 21.425328 ( 0.0000, 0.0000, 0.0000) 25 O 5.153573 4.647104 21.424135 ( 0.0000, 0.0000, 0.0000) 26 O -0.002990 3.128244 25.812422 ( 0.0000, 0.0000, 0.0000) 27 O 4.433573 4.696634 24.742428 ( 0.0000, 0.0000, 0.0000) 28 O 1.954169 4.693457 24.727091 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196285 6.214404 20.180939 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004850 6.255558 23.451929 ( 0.0000, 0.0000, 0.0000) 38 O 3.197572 6.216308 22.579192 ( 0.0000, 0.0000, 0.0000) 39 O 1.229994 7.753139 21.433506 ( 0.0000, 0.0000, 0.0000) 40 O 5.162149 7.753213 21.430632 ( 0.0000, 0.0000, 0.0000) 41 O 4.439356 7.779729 24.780619 ( 0.0000, 0.0000, 0.0000) 42 O 1.952511 7.776675 24.775314 ( 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 -0.001213 -0.024477 21.396069 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196683 1.535964 21.483084 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195476 0.001309 24.943093 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001905 1.670210 24.666051 ( 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 -0.000910 3.082887 21.398975 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196586 4.628535 21.452140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193220 3.206843 25.000609 ( 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 -0.001763 6.191532 21.461282 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196241 7.800852 21.464908 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000896 7.859025 24.624958 ( 0.0000, 0.0000, 0.0000) 68 O 3.187395 3.081537 26.676895 ( 0.0000, 0.0000, 0.0000) 69 O 3.180108 0.116431 26.634064 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196067 6.221950 24.520180 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003889 4.645015 24.604025 ( 0.0000, 0.0000, 1.1000) 72 O 1.984176 1.617570 24.678737 ( 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 01:37:11 -4.20 +inf -516.894162 3 1 +2.5027 iter: 2 01:38:09 -3.39 -2.60 -517.455929 3 1 +2.9863 iter: 3 01:39:07 -3.55 -2.16 -516.787032 3 1 +2.6628 iter: 4 01:40:04 -4.52 -3.46 -516.785789 2 1 +2.6791 iter: 5 01:41:02 -4.97 -3.69 -516.785797 2 1 +2.6882 iter: 6 01:42:00 -5.28 -3.93 -516.785607 2 1 +2.6855 iter: 7 01:42:58 -5.66 -4.22 -516.785709 2 1 +2.6767 iter: 8 01:43:55 -6.10 -4.32 -516.785826 2 1 +2.6691 Converged after 8 iterations. Dipole moment: (-55.443106, -56.781654, -0.229316) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.675543) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009621) 1 O ( 0.000000, 0.000000, 0.028076) 2 O ( 0.000000, 0.000000, -0.023600) 3 O ( 0.000000, 0.000000, -0.023576) 4 O ( 0.000000, 0.000000, -0.024037) 5 O ( 0.000000, 0.000000, 0.012726) 6 O ( 0.000000, 0.000000, -0.000153) 7 O ( 0.000000, 0.000000, -0.000226) 8 O ( 0.000000, 0.000000, -0.033552) 9 O ( 0.000000, 0.000000, -0.020278) 10 O ( 0.000000, 0.000000, -0.001434) 11 O ( 0.000000, 0.000000, -0.001486) 12 O ( 0.000000, 0.000000, 0.087251) 13 O ( 0.000000, 0.000000, 0.012979) 14 O ( 0.000000, 0.000000, -0.015612) 15 O ( 0.000000, 0.000000, 0.026023) 16 O ( 0.000000, 0.000000, -0.025652) 17 O ( 0.000000, 0.000000, -0.025632) 18 O ( 0.000000, 0.000000, -0.012002) 19 O ( 0.000000, 0.000000, 0.004706) 20 O ( 0.000000, 0.000000, -0.001113) 21 O ( 0.000000, 0.000000, -0.001134) 22 O ( 0.000000, 0.000000, -0.050030) 23 O ( 0.000000, 0.000000, -0.014790) 24 O ( 0.000000, 0.000000, 0.002806) 25 O ( 0.000000, 0.000000, 0.002724) 26 O ( 0.000000, 0.000000, 0.225732) 27 O ( 0.000000, 0.000000, 0.036610) 28 O ( 0.000000, 0.000000, 0.035861) 29 O ( 0.000000, 0.000000, -0.019856) 30 O ( 0.000000, 0.000000, 0.022301) 31 O ( 0.000000, 0.000000, -0.023698) 32 O ( 0.000000, 0.000000, -0.023725) 33 O ( 0.000000, 0.000000, -0.009494) 34 O ( 0.000000, 0.000000, 0.005153) 35 O ( 0.000000, 0.000000, -0.000213) 36 O ( 0.000000, 0.000000, -0.000237) 37 O ( 0.000000, 0.000000, 0.003220) 38 O ( 0.000000, 0.000000, 0.025951) 39 O ( 0.000000, 0.000000, -0.004409) 40 O ( 0.000000, 0.000000, -0.004434) 41 O ( 0.000000, 0.000000, 0.030248) 42 O ( 0.000000, 0.000000, 0.030112) 43 O ( 0.000000, 0.000000, 0.162239) 44 O ( 0.000000, 0.000000, 0.161032) 45 O ( 0.000000, 0.000000, 0.159147) 46 Ru ( 0.000000, 0.000000, -0.302460) 47 Ru ( 0.000000, 0.000000, 0.664446) 48 Ru ( 0.000000, 0.000000, -0.067462) 49 Ru ( 0.000000, 0.000000, 0.086273) 50 Ru ( 0.000000, 0.000000, -0.132113) 51 Ru ( 0.000000, 0.000000, -0.038292) 52 Ru ( 0.000000, 0.000000, -0.030062) 53 Ru ( 0.000000, 0.000000, 0.870007) 54 Ru ( 0.000000, 0.000000, -0.372965) 55 Ru ( 0.000000, 0.000000, 0.630819) 56 Ru ( 0.000000, 0.000000, -0.084439) 57 Ru ( 0.000000, 0.000000, 0.042895) 58 Ru ( 0.000000, 0.000000, -0.132084) 59 Ru ( 0.000000, 0.000000, -0.182262) 60 Ru ( 0.000000, 0.000000, -0.004285) 61 Ru ( 0.000000, 0.000000, -0.364791) 62 Ru ( 0.000000, 0.000000, 0.637838) 63 Ru ( 0.000000, 0.000000, -0.067186) 64 Ru ( 0.000000, 0.000000, 0.024546) 65 Ru ( 0.000000, 0.000000, 0.095564) 66 Ru ( 0.000000, 0.000000, -0.259789) 67 Ru ( 0.000000, 0.000000, -0.155077) 68 O ( 0.000000, 0.000000, -0.019294) 69 O ( 0.000000, 0.000000, -0.026039) 70 Ni ( 0.000000, 0.000000, 1.103593) 71 Ni ( 0.000000, 0.000000, -0.283641) 72 O ( 0.000000, 0.000000, 0.013444) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.699460 Potential: -541.863270 External: +0.000000 XC: -382.903781 Entropy (-ST): -0.313888 Local: +23.438709 -------------------------- Free energy: -516.942770 Extrapolated: -516.785826 Dipole-layer corrected work functions: 5.628230, 6.323956 eV Spin contamination: 3.271712 electrons Fermi level: -5.97609 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14495 0.32233 -5.95282 0.12856 0 338 -6.04299 0.26405 -5.92254 0.08507 0 339 -6.04142 0.26232 -5.85781 0.02861 0 340 -5.99207 0.19307 -5.83438 0.01850 1 337 -6.13380 0.31969 -6.00301 0.21048 1 338 -6.08874 0.30164 -5.92740 0.09138 1 339 -6.03556 0.25554 -5.83100 0.01735 1 340 -5.92756 0.09158 -5.80844 0.01126 No gap Forces in eV/Ang: 0 O -0.00023 -0.04006 -0.29791 1 O 0.00024 -0.01218 0.43885 2 O -0.46947 0.00185 -0.66915 3 O 0.46960 0.00191 -0.66912 4 O 0.00014 -0.00064 0.02000 5 O -0.00081 -0.01539 0.16203 6 O 0.01456 -0.00438 -0.05810 7 O -0.01515 -0.00483 -0.06018 8 O -0.00293 0.04027 -0.02012 9 O -0.00136 0.00002 -0.03561 10 O -0.01762 0.00958 0.01453 11 O 0.01819 0.00343 0.01331 12 O 0.00106 0.01102 0.02394 13 O 0.05993 0.03370 -0.01218 14 O -0.00032 0.02390 -0.32352 15 O 0.00066 0.02998 0.40216 16 O -0.46002 -0.01017 -0.67076 17 O 0.46019 -0.01013 -0.67069 18 O -0.00087 0.00805 0.02329 19 O 0.00004 -0.14136 0.21941 20 O -0.03830 0.00868 -0.05229 21 O 0.03718 0.00834 -0.05510 22 O -0.00472 -0.07057 0.03414 23 O 0.00126 0.00870 -0.01248 24 O 0.01978 0.00795 0.00340 25 O -0.02316 0.01139 -0.00028 26 O -0.00583 -0.01604 -0.03774 27 O 0.04171 0.00355 0.01216 28 O -0.03719 -0.01098 0.00598 29 O -0.00004 0.00725 -0.32947 30 O 0.00054 -0.01812 0.36203 31 O -0.48325 0.01096 -0.66727 32 O 0.48307 0.01093 -0.66716 33 O 0.00003 0.01868 -0.00486 34 O -0.00086 0.06660 0.59108 35 O -0.03119 -0.03045 -0.08557 36 O 0.03044 -0.02985 -0.08738 37 O -0.00098 0.05642 0.02058 38 O -0.00055 -0.00022 0.00968 39 O 0.02196 0.01213 -0.00997 40 O -0.01529 0.01337 -0.00113 41 O -0.00898 -0.01093 0.01080 42 O 0.01497 -0.02757 0.00984 43 O 0.00012 0.00554 1.62488 44 O -0.00000 0.00358 1.62074 45 O 0.00008 0.00215 1.65780 46 Ru 0.00006 -0.01585 1.66251 47 Ru -0.00031 0.01368 -2.53145 48 Ru -0.00073 -0.01240 0.37277 49 Ru 0.00151 0.03484 -0.42080 50 Ru 0.00142 -0.01202 -0.02716 51 Ru 0.00055 0.02260 0.04006 52 Ru -0.00662 0.00054 0.07425 53 Ru -0.00976 0.04814 0.01531 54 Ru -0.00004 -0.00052 1.65074 55 Ru -0.00057 -0.01372 -2.48802 56 Ru -0.00207 -0.07740 0.43762 57 Ru 0.00163 0.09471 -0.36238 58 Ru -0.00068 -0.00718 0.00459 59 Ru -0.00071 -0.03068 0.00641 60 Ru 0.00433 0.01726 0.04846 61 Ru -0.00001 0.01267 1.66148 62 Ru -0.00023 -0.00468 -2.51101 63 Ru -0.00200 0.04609 0.50920 64 Ru 0.00087 -0.11743 -0.24926 65 Ru 0.00165 -0.00734 -0.01439 66 Ru -0.00006 0.03402 0.01490 67 Ru -0.01450 -0.01861 -0.03193 68 O -0.00393 0.00391 -0.05440 69 O 0.01263 0.00279 -0.07092 70 Ni -0.00472 -0.00618 -0.01453 71 Ni -0.00206 -0.01421 -0.02530 72 O -0.05521 0.02200 -0.01279 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197118 -0.021849 20.164040 ( 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 -0.001415 0.015062 23.351767 ( 0.0000, 0.0000, 0.0000) 9 O 3.198107 -0.010786 22.782765 ( 0.0000, 0.0000, 0.0000) 10 O 1.258720 1.520437 21.387875 ( 0.0000, 0.0000, 0.0000) 11 O 5.135000 1.520423 21.386971 ( 0.0000, 0.0000, 0.0000) 12 O -0.000730 0.089466 25.735258 ( 0.0000, 0.0000, 0.0000) 13 O 4.410055 1.619447 24.685229 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196079 3.100567 20.177257 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002636 2.981340 23.270215 ( 0.0000, 0.0000, 0.0000) 23 O 3.197627 3.107650 22.707948 ( 0.0000, 0.0000, 0.0000) 24 O 1.240721 4.648827 21.424589 ( 0.0000, 0.0000, 0.0000) 25 O 5.152112 4.648465 21.423231 ( 0.0000, 0.0000, 0.0000) 26 O -0.002711 3.129937 25.810194 ( 0.0000, 0.0000, 0.0000) 27 O 4.436365 4.695677 24.743168 ( 0.0000, 0.0000, 0.0000) 28 O 1.952323 4.692314 24.728549 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196416 6.216034 20.180767 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004948 6.258551 23.453038 ( 0.0000, 0.0000, 0.0000) 38 O 3.197573 6.216183 22.579135 ( 0.0000, 0.0000, 0.0000) 39 O 1.230531 7.754315 21.432372 ( 0.0000, 0.0000, 0.0000) 40 O 5.162044 7.754429 21.430068 ( 0.0000, 0.0000, 0.0000) 41 O 4.438445 7.778247 24.783132 ( 0.0000, 0.0000, 0.0000) 42 O 1.953900 7.774034 24.777681 ( 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 -0.001093 -0.023730 21.393469 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196653 1.536428 21.485204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194517 0.002733 24.947430 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001883 1.672254 24.666901 ( 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 -0.000831 3.081899 21.400846 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196541 4.627620 21.451618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193674 3.207711 25.003848 ( 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 -0.001657 6.191783 21.461540 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196336 7.803269 21.466117 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001138 7.858368 24.627051 ( 0.0000, 0.0000, 0.0000) 68 O 3.186496 3.081914 26.675697 ( 0.0000, 0.0000, 0.0000) 69 O 3.181078 0.117989 26.631961 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195948 6.221252 24.520115 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003691 4.646159 24.602766 ( 0.0000, 0.0000, 1.1000) 72 O 1.981162 1.619393 24.677911 ( 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 01:46:27 -2.96 +inf -517.222040 3 1 +2.1329 iter: 2 01:47:24 -2.69 -2.30 -520.805113 3 1 +2.2680 iter: 3 01:48:22 -2.85 -1.74 -516.811843 3 1 +2.5056 iter: 4 01:49:19 -3.70 -2.90 -516.810494 3 1 +2.5732 iter: 5 01:50:16 -4.20 -2.93 -516.789146 3 1 +2.7261 iter: 6 01:51:14 -4.30 -3.25 -516.784409 3 1 +2.7930 iter: 7 01:52:11 -5.05 -3.41 -516.784177 2 1 +2.7755 iter: 8 01:53:09 -5.07 -3.52 -516.783682 3 1 +2.7749 iter: 9 01:54:06 -5.31 -3.56 -516.783441 2 1 +2.7723 iter: 10 01:55:03 -5.58 -3.68 -516.783904 2 1 +2.7669 iter: 11 01:56:00 -5.47 -3.72 -516.784659 2 1 +2.7410 iter: 12 01:56:58 -6.04 -3.76 -516.784705 2 1 +2.7338 iter: 13 01:57:55 -6.15 -3.81 -516.784766 2 1 +2.7235 iter: 14 01:58:52 -5.86 -3.81 -516.784885 2 1 +2.7124 iter: 15 01:59:50 -5.78 -3.99 -516.784967 2 1 +2.7071 iter: 16 02:00:47 -5.90 -4.07 -516.785170 2 1 +2.6861 iter: 17 02:01:44 -6.41 -4.14 -516.785191 2 1 +2.6770 Converged after 17 iterations. Dipole moment: (-55.472791, -57.188416, -0.224363) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.688392) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009751) 1 O ( 0.000000, 0.000000, 0.028031) 2 O ( 0.000000, 0.000000, -0.023479) 3 O ( 0.000000, 0.000000, -0.023461) 4 O ( 0.000000, 0.000000, -0.024860) 5 O ( 0.000000, 0.000000, 0.012508) 6 O ( 0.000000, 0.000000, -0.000107) 7 O ( 0.000000, 0.000000, -0.000176) 8 O ( 0.000000, 0.000000, -0.033403) 9 O ( 0.000000, 0.000000, -0.020754) 10 O ( 0.000000, 0.000000, -0.001405) 11 O ( 0.000000, 0.000000, -0.001468) 12 O ( 0.000000, 0.000000, 0.087760) 13 O ( 0.000000, 0.000000, 0.013155) 14 O ( 0.000000, 0.000000, -0.015546) 15 O ( 0.000000, 0.000000, 0.025914) 16 O ( 0.000000, 0.000000, -0.025503) 17 O ( 0.000000, 0.000000, -0.025490) 18 O ( 0.000000, 0.000000, -0.012076) 19 O ( 0.000000, 0.000000, 0.004671) 20 O ( 0.000000, 0.000000, -0.001092) 21 O ( 0.000000, 0.000000, -0.001105) 22 O ( 0.000000, 0.000000, -0.049782) 23 O ( 0.000000, 0.000000, -0.014975) 24 O ( 0.000000, 0.000000, 0.002906) 25 O ( 0.000000, 0.000000, 0.002813) 26 O ( 0.000000, 0.000000, 0.226329) 27 O ( 0.000000, 0.000000, 0.037561) 28 O ( 0.000000, 0.000000, 0.036939) 29 O ( 0.000000, 0.000000, -0.019955) 30 O ( 0.000000, 0.000000, 0.022151) 31 O ( 0.000000, 0.000000, -0.023649) 32 O ( 0.000000, 0.000000, -0.023671) 33 O ( 0.000000, 0.000000, -0.009530) 34 O ( 0.000000, 0.000000, 0.005101) 35 O ( 0.000000, 0.000000, -0.000123) 36 O ( 0.000000, 0.000000, -0.000145) 37 O ( 0.000000, 0.000000, 0.003259) 38 O ( 0.000000, 0.000000, 0.026021) 39 O ( 0.000000, 0.000000, -0.004277) 40 O ( 0.000000, 0.000000, -0.004303) 41 O ( 0.000000, 0.000000, 0.030886) 42 O ( 0.000000, 0.000000, 0.030889) 43 O ( 0.000000, 0.000000, 0.162200) 44 O ( 0.000000, 0.000000, 0.161003) 45 O ( 0.000000, 0.000000, 0.159226) 46 Ru ( 0.000000, 0.000000, -0.303085) 47 Ru ( 0.000000, 0.000000, 0.662880) 48 Ru ( 0.000000, 0.000000, -0.064829) 49 Ru ( 0.000000, 0.000000, 0.085990) 50 Ru ( 0.000000, 0.000000, -0.130677) 51 Ru ( 0.000000, 0.000000, -0.040835) 52 Ru ( 0.000000, 0.000000, -0.029711) 53 Ru ( 0.000000, 0.000000, 0.870316) 54 Ru ( 0.000000, 0.000000, -0.369687) 55 Ru ( 0.000000, 0.000000, 0.629880) 56 Ru ( 0.000000, 0.000000, -0.083825) 57 Ru ( 0.000000, 0.000000, 0.041850) 58 Ru ( 0.000000, 0.000000, -0.135476) 59 Ru ( 0.000000, 0.000000, -0.180128) 60 Ru ( 0.000000, 0.000000, -0.004660) 61 Ru ( 0.000000, 0.000000, -0.364318) 62 Ru ( 0.000000, 0.000000, 0.637678) 63 Ru ( 0.000000, 0.000000, -0.066308) 64 Ru ( 0.000000, 0.000000, 0.023545) 65 Ru ( 0.000000, 0.000000, 0.098457) 66 Ru ( 0.000000, 0.000000, -0.269881) 67 Ru ( 0.000000, 0.000000, -0.154092) 68 O ( 0.000000, 0.000000, -0.019328) 69 O ( 0.000000, 0.000000, -0.025228) 70 Ni ( 0.000000, 0.000000, 1.113367) 71 Ni ( 0.000000, 0.000000, -0.281737) 72 O ( 0.000000, 0.000000, 0.013521) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.177445 Potential: -542.246812 External: +0.000000 XC: -382.986332 Entropy (-ST): -0.313607 Local: +23.427312 -------------------------- Free energy: -516.941994 Extrapolated: -516.785191 Dipole-layer corrected work functions: 5.627335, 6.308034 eV Spin contamination: 3.272398 electrons Fermi level: -5.96768 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13670 0.32236 -5.94512 0.12969 0 338 -6.03498 0.26449 -5.91436 0.08536 0 339 -6.03291 0.26220 -5.84931 0.02856 0 340 -5.98464 0.19465 -5.82675 0.01877 1 337 -6.12531 0.31967 -5.99477 0.21074 1 338 -6.08110 0.30207 -5.91876 0.09106 1 339 -6.02644 0.25469 -5.82335 0.01761 1 340 -5.92106 0.09414 -5.79916 0.01108 No gap Forces in eV/Ang: 0 O -0.00021 -0.03985 -0.30189 1 O 0.00012 -0.01172 0.44474 2 O -0.46547 0.00133 -0.66963 3 O 0.46557 0.00142 -0.66958 4 O -0.00048 0.01192 0.00813 5 O -0.00056 -0.00879 0.14877 6 O 0.01546 -0.00391 -0.05598 7 O -0.01610 -0.00478 -0.05828 8 O 0.00017 0.01016 0.07012 9 O -0.00254 0.00176 -0.00046 10 O 0.00809 0.01514 -0.00223 11 O -0.00915 0.01275 -0.00211 12 O 0.00371 0.00716 -0.01282 13 O -0.03046 0.01604 -0.00262 14 O -0.00023 0.02598 -0.32817 15 O 0.00083 0.03004 0.40708 16 O -0.45676 -0.01011 -0.67073 17 O 0.45692 -0.01007 -0.67065 18 O 0.00040 0.00936 0.00919 19 O -0.00053 -0.13949 0.23203 20 O -0.03729 0.00884 -0.05171 21 O 0.03613 0.00897 -0.05471 22 O -0.00589 -0.01459 -0.01706 23 O 0.00204 0.00862 -0.01134 24 O -0.00146 -0.00734 0.01400 25 O 0.00497 -0.00681 0.01316 26 O -0.00087 0.01972 -0.00866 27 O 0.02287 -0.00771 0.00898 28 O -0.01250 -0.01164 -0.00051 29 O -0.00003 0.00524 -0.33230 30 O 0.00047 -0.01900 0.36283 31 O -0.47847 0.01138 -0.66785 32 O 0.47833 0.01136 -0.66777 33 O -0.00099 0.01465 -0.01582 34 O -0.00067 0.06703 0.58806 35 O -0.02854 -0.03060 -0.08753 36 O 0.02791 -0.02998 -0.08903 37 O -0.00274 0.04273 0.02128 38 O -0.00102 0.00782 0.02020 39 O 0.02060 0.00180 -0.01240 40 O -0.01425 0.00348 -0.00743 41 O 0.00387 0.03269 0.02171 42 O -0.00747 0.02930 0.02322 43 O 0.00011 0.00563 1.61771 44 O -0.00002 0.00405 1.61361 45 O 0.00010 0.00169 1.65034 46 Ru 0.00007 -0.01487 1.65600 47 Ru -0.00028 0.01501 -2.52792 48 Ru -0.00026 -0.01456 0.38573 49 Ru 0.00139 0.04180 -0.42416 50 Ru 0.00013 -0.04230 0.02404 51 Ru 0.00359 0.00472 -0.01742 52 Ru 0.02852 -0.06951 -0.20053 53 Ru -0.00795 -0.06440 0.02913 54 Ru -0.00003 0.00049 1.64689 55 Ru -0.00062 -0.01329 -2.48475 56 Ru -0.00271 -0.08036 0.44879 57 Ru 0.00138 0.09194 -0.35704 58 Ru -0.00496 0.05372 -0.02804 59 Ru -0.00023 0.03840 0.01436 60 Ru 0.00464 0.02276 -0.13906 61 Ru -0.00001 0.01077 1.65690 62 Ru -0.00021 -0.00650 -2.50804 63 Ru -0.00179 0.05263 0.52236 64 Ru 0.00072 -0.12402 -0.25260 65 Ru -0.00081 0.01227 -0.01955 66 Ru 0.00319 -0.03483 -0.00161 67 Ru -0.01409 0.06969 -0.05745 68 O -0.00671 -0.00279 0.09928 69 O 0.01314 0.03049 0.14719 70 Ni 0.00277 -0.01647 -0.00664 71 Ni 0.00005 -0.01178 -0.01927 72 O 0.01995 0.00907 -0.00484 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197064 -0.021724 20.163770 ( 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 -0.001372 0.014677 23.353730 ( 0.0000, 0.0000, 0.0000) 9 O 3.198072 -0.011166 22.783365 ( 0.0000, 0.0000, 0.0000) 10 O 1.259408 1.520376 21.387345 ( 0.0000, 0.0000, 0.0000) 11 O 5.134287 1.520467 21.386460 ( 0.0000, 0.0000, 0.0000) 12 O -0.000659 0.089172 25.733648 ( 0.0000, 0.0000, 0.0000) 13 O 4.408716 1.618556 24.685513 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196165 3.100714 20.176721 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002813 2.982214 23.269218 ( 0.0000, 0.0000, 0.0000) 23 O 3.197643 3.107610 22.708357 ( 0.0000, 0.0000, 0.0000) 24 O 1.240303 4.648371 21.424864 ( 0.0000, 0.0000, 0.0000) 25 O 5.152664 4.647929 21.423571 ( 0.0000, 0.0000, 0.0000) 26 O -0.002803 3.129499 25.810787 ( 0.0000, 0.0000, 0.0000) 27 O 4.435575 4.695951 24.743010 ( 0.0000, 0.0000, 0.0000) 28 O 1.952894 4.692592 24.727975 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196368 6.215484 20.180752 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004927 6.257521 23.452905 ( 0.0000, 0.0000, 0.0000) 38 O 3.197567 6.216266 22.579266 ( 0.0000, 0.0000, 0.0000) 39 O 1.230428 7.754002 21.432676 ( 0.0000, 0.0000, 0.0000) 40 O 5.162050 7.754111 21.430220 ( 0.0000, 0.0000, 0.0000) 41 O 4.438878 7.778936 24.782574 ( 0.0000, 0.0000, 0.0000) 42 O 1.953347 7.775058 24.777202 ( 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 -0.001135 -0.024068 21.394417 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196698 1.536351 21.484350 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195050 0.001703 24.945434 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001958 1.671498 24.666850 ( 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 -0.000890 3.082424 21.399901 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196570 4.627940 21.451831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193595 3.207534 25.002392 ( 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 -0.001703 6.191698 21.461209 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196330 7.802402 21.465560 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001175 7.858680 24.625946 ( 0.0000, 0.0000, 0.0000) 68 O 3.186725 3.081836 26.676511 ( 0.0000, 0.0000, 0.0000) 69 O 3.180860 0.117828 26.633283 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196004 6.221435 24.520162 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003771 4.645708 24.603098 ( 0.0000, 0.0000, 1.1000) 72 O 1.982243 1.618830 24.678221 ( 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 02:04:15 -3.32 +inf -517.667432 3 1 +3.0233 iter: 2 02:05:13 -2.30 -2.08 -528.927035 3 1 +0.9398 iter: 3 02:06:10 -2.53 -1.58 -516.805331 4 1 +2.7247 iter: 4 02:07:07 -3.33 -2.87 -516.796321 3 1 +2.7249 iter: 5 02:08:04 -3.53 -3.10 -516.786491 2 1 +2.7500 iter: 6 02:09:02 -4.35 -3.49 -516.786511 2 1 +2.7417 iter: 7 02:09:59 -4.46 -3.59 -516.786311 3 1 +2.7486 iter: 8 02:10:57 -5.35 -3.56 -516.785556 2 1 +2.7399 iter: 9 02:11:54 -5.50 -3.76 -516.785440 2 1 +2.7305 iter: 10 02:12:52 -5.58 -3.85 -516.785846 2 1 +2.7104 iter: 11 02:13:49 -5.84 -3.96 -516.786205 2 1 +2.7000 iter: 12 02:14:47 -6.09 -3.99 -516.786255 2 1 +2.6879 iter: 13 02:15:44 -6.65 -4.04 -516.786310 2 1 +2.6888 Converged after 13 iterations. Dipole moment: (-55.451785, -57.043260, -0.226675) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.695130) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009609) 1 O ( 0.000000, 0.000000, 0.027973) 2 O ( 0.000000, 0.000000, -0.023315) 3 O ( 0.000000, 0.000000, -0.023295) 4 O ( 0.000000, 0.000000, -0.024481) 5 O ( 0.000000, 0.000000, 0.012646) 6 O ( 0.000000, 0.000000, -0.000137) 7 O ( 0.000000, 0.000000, -0.000208) 8 O ( 0.000000, 0.000000, -0.033569) 9 O ( 0.000000, 0.000000, -0.020275) 10 O ( 0.000000, 0.000000, -0.001520) 11 O ( 0.000000, 0.000000, -0.001576) 12 O ( 0.000000, 0.000000, 0.085470) 13 O ( 0.000000, 0.000000, 0.012939) 14 O ( 0.000000, 0.000000, -0.015625) 15 O ( 0.000000, 0.000000, 0.025916) 16 O ( 0.000000, 0.000000, -0.025340) 17 O ( 0.000000, 0.000000, -0.025324) 18 O ( 0.000000, 0.000000, -0.012089) 19 O ( 0.000000, 0.000000, 0.004646) 20 O ( 0.000000, 0.000000, -0.001109) 21 O ( 0.000000, 0.000000, -0.001126) 22 O ( 0.000000, 0.000000, -0.048248) 23 O ( 0.000000, 0.000000, -0.014729) 24 O ( 0.000000, 0.000000, 0.002697) 25 O ( 0.000000, 0.000000, 0.002613) 26 O ( 0.000000, 0.000000, 0.226127) 27 O ( 0.000000, 0.000000, 0.037539) 28 O ( 0.000000, 0.000000, 0.036879) 29 O ( 0.000000, 0.000000, -0.019876) 30 O ( 0.000000, 0.000000, 0.022155) 31 O ( 0.000000, 0.000000, -0.023420) 32 O ( 0.000000, 0.000000, -0.023444) 33 O ( 0.000000, 0.000000, -0.009507) 34 O ( 0.000000, 0.000000, 0.005018) 35 O ( 0.000000, 0.000000, -0.000174) 36 O ( 0.000000, 0.000000, -0.000197) 37 O ( 0.000000, 0.000000, 0.002895) 38 O ( 0.000000, 0.000000, 0.026228) 39 O ( 0.000000, 0.000000, -0.004367) 40 O ( 0.000000, 0.000000, -0.004384) 41 O ( 0.000000, 0.000000, 0.030822) 42 O ( 0.000000, 0.000000, 0.030814) 43 O ( 0.000000, 0.000000, 0.162322) 44 O ( 0.000000, 0.000000, 0.161068) 45 O ( 0.000000, 0.000000, 0.159227) 46 Ru ( 0.000000, 0.000000, -0.300223) 47 Ru ( 0.000000, 0.000000, 0.663774) 48 Ru ( 0.000000, 0.000000, -0.066755) 49 Ru ( 0.000000, 0.000000, 0.086085) 50 Ru ( 0.000000, 0.000000, -0.131840) 51 Ru ( 0.000000, 0.000000, -0.038296) 52 Ru ( 0.000000, 0.000000, -0.031167) 53 Ru ( 0.000000, 0.000000, 0.867457) 54 Ru ( 0.000000, 0.000000, -0.370266) 55 Ru ( 0.000000, 0.000000, 0.630049) 56 Ru ( 0.000000, 0.000000, -0.084313) 57 Ru ( 0.000000, 0.000000, 0.042580) 58 Ru ( 0.000000, 0.000000, -0.135891) 59 Ru ( 0.000000, 0.000000, -0.181451) 60 Ru ( 0.000000, 0.000000, -0.006662) 61 Ru ( 0.000000, 0.000000, -0.362526) 62 Ru ( 0.000000, 0.000000, 0.637123) 63 Ru ( 0.000000, 0.000000, -0.067191) 64 Ru ( 0.000000, 0.000000, 0.024119) 65 Ru ( 0.000000, 0.000000, 0.094452) 66 Ru ( 0.000000, 0.000000, -0.262447) 67 Ru ( 0.000000, 0.000000, -0.158349) 68 O ( 0.000000, 0.000000, -0.020455) 69 O ( 0.000000, 0.000000, -0.026426) 70 Ni ( 0.000000, 0.000000, 1.112278) 71 Ni ( 0.000000, 0.000000, -0.264790) 72 O ( 0.000000, 0.000000, 0.013348) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.550425 Potential: -542.660175 External: +0.000000 XC: -382.954038 Entropy (-ST): -0.313932 Local: +23.434444 -------------------------- Free energy: -516.943276 Extrapolated: -516.786310 Dipole-layer corrected work functions: 5.630800, 6.318511 eV Spin contamination: 3.253080 electrons Fermi level: -5.97466 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14347 0.32232 -5.95048 0.12714 0 338 -6.04154 0.26403 -5.92081 0.08470 0 339 -6.04058 0.26297 -5.85532 0.02807 0 340 -5.99063 0.19307 -5.83323 0.01860 1 337 -6.13221 0.31965 -6.00138 0.21018 1 338 -6.08769 0.30185 -5.92555 0.09082 1 339 -6.03395 0.25533 -5.82973 0.01741 1 340 -5.92906 0.09553 -5.80582 0.01101 No gap Forces in eV/Ang: 0 O -0.00020 -0.03872 -0.30823 1 O 0.00016 -0.01242 0.44440 2 O -0.46674 0.00104 -0.67436 3 O 0.46684 0.00111 -0.67432 4 O -0.00227 0.04304 -0.01123 5 O -0.00072 -0.01431 0.13166 6 O 0.01710 -0.00449 -0.06417 7 O -0.01779 -0.00511 -0.06628 8 O 0.00036 -0.03026 0.15163 9 O -0.00672 -0.01557 0.10149 10 O 0.05379 -0.00237 -0.01759 11 O -0.05603 0.00146 -0.01762 12 O 0.00519 0.02202 -0.08859 13 O -0.09600 -0.03654 0.00212 14 O -0.00034 0.02532 -0.33372 15 O 0.00079 0.03110 0.40623 16 O -0.45762 -0.01019 -0.67594 17 O 0.45778 -0.01014 -0.67588 18 O 0.00333 -0.00627 -0.02528 19 O -0.00005 -0.14164 0.24603 20 O -0.03836 0.00900 -0.05724 21 O 0.03717 0.00891 -0.05998 22 O -0.01376 0.03888 -0.04877 23 O 0.00348 0.03015 0.07153 24 O -0.02942 -0.04267 0.01075 25 O 0.03916 -0.04644 0.01114 26 O -0.00752 0.01948 0.01704 27 O -0.01725 0.01551 0.01351 28 O 0.01047 0.00358 -0.00300 29 O -0.00005 0.00372 -0.33952 30 O 0.00052 -0.01940 0.36700 31 O -0.48029 0.01177 -0.67289 32 O 0.48014 0.01176 -0.67278 33 O -0.00219 0.00780 0.01139 34 O -0.00072 0.06804 0.58898 35 O -0.02856 -0.03008 -0.09005 36 O 0.02791 -0.02946 -0.09177 37 O -0.00280 -0.00714 0.00022 38 O -0.00035 0.01198 0.00220 39 O 0.00750 -0.01428 -0.00521 40 O -0.01001 -0.01394 -0.00602 41 O -0.00457 0.06456 0.00457 42 O -0.01788 0.06710 0.00365 43 O 0.00008 0.00527 1.61635 44 O 0.00001 0.00453 1.61249 45 O 0.00008 0.00149 1.64943 46 Ru 0.00006 -0.01546 1.64166 47 Ru -0.00029 0.01537 -2.53175 48 Ru -0.00063 -0.01386 0.37388 49 Ru 0.00159 0.03605 -0.42524 50 Ru 0.00279 -0.02682 -0.02724 51 Ru 0.00025 0.01382 0.00280 52 Ru 0.00326 -0.00206 -0.09196 53 Ru -0.00079 -0.01450 0.04097 54 Ru -0.00003 -0.00069 1.63027 55 Ru -0.00058 -0.01192 -2.48842 56 Ru -0.00246 -0.07939 0.44166 57 Ru 0.00164 0.09577 -0.36678 58 Ru -0.00258 0.03796 0.00717 59 Ru -0.00293 0.00940 -0.00828 60 Ru 0.00451 0.00220 -0.07035 61 Ru -0.00000 0.01257 1.63986 62 Ru -0.00023 -0.00813 -2.51180 63 Ru -0.00200 0.05099 0.51448 64 Ru 0.00077 -0.12074 -0.25665 65 Ru 0.00222 0.00783 -0.01778 66 Ru 0.00153 0.00019 0.00066 67 Ru -0.00514 0.04140 0.00718 68 O 0.00529 -0.01439 0.10697 69 O 0.00089 0.01744 0.15739 70 Ni 0.00172 -0.02409 0.00192 71 Ni 0.00028 0.00429 -0.00617 72 O 0.06799 0.00490 -0.00073 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196837 -0.020765 20.162767 ( 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 -0.001062 0.013851 23.362476 ( 0.0000, 0.0000, 0.0000) 9 O 3.197890 -0.011074 22.784460 ( 0.0000, 0.0000, 0.0000) 10 O 1.262487 1.520819 21.385943 ( 0.0000, 0.0000, 0.0000) 11 O 5.131068 1.521280 21.385227 ( 0.0000, 0.0000, 0.0000) 12 O -0.000684 0.087182 25.727772 ( 0.0000, 0.0000, 0.0000) 13 O 4.402408 1.615854 24.686699 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196493 3.101591 20.174344 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003784 2.987799 23.263562 ( 0.0000, 0.0000, 0.0000) 23 O 3.197910 3.106236 22.708008 ( 0.0000, 0.0000, 0.0000) 24 O 1.238413 4.646708 21.426143 ( 0.0000, 0.0000, 0.0000) 25 O 5.155197 4.645941 21.425171 ( 0.0000, 0.0000, 0.0000) 26 O -0.003522 3.129580 25.812034 ( 0.0000, 0.0000, 0.0000) 27 O 4.433966 4.697105 24.743100 ( 0.0000, 0.0000, 0.0000) 28 O 1.954506 4.692653 24.724816 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196112 6.213180 20.179349 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005221 6.253170 23.452199 ( 0.0000, 0.0000, 0.0000) 38 O 3.197438 6.217331 22.580400 ( 0.0000, 0.0000, 0.0000) 39 O 1.230053 7.753475 21.433481 ( 0.0000, 0.0000, 0.0000) 40 O 5.162346 7.753624 21.430526 ( 0.0000, 0.0000, 0.0000) 41 O 4.442678 7.782988 24.782878 ( 0.0000, 0.0000, 0.0000) 42 O 1.949081 7.780007 24.778030 ( 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 -0.001428 -0.025812 21.400620 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197199 1.535688 21.478662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199482 -0.007564 24.931394 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003026 1.666822 24.668478 ( 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 -0.001512 3.087041 21.392599 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196914 4.630960 21.453250 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193634 3.208150 24.992439 ( 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 -0.002184 6.191227 21.457804 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196429 7.797451 21.461615 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002223 7.861460 24.618825 ( 0.0000, 0.0000, 0.0000) 68 O 3.187479 3.083139 26.682806 ( 0.0000, 0.0000, 0.0000) 69 O 3.180650 0.120366 26.642397 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196363 6.222391 24.521536 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004378 4.643059 24.602048 ( 0.0000, 0.0000, 1.1000) 72 O 1.987417 1.616360 24.679672 ( 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 02:18:16 -2.17 +inf -517.210546 4 1 +2.7746 iter: 2 02:19:13 -2.50 -2.29 -520.513762 3 1 +1.3385 iter: 3 02:20:10 -2.73 -1.84 -516.885544 2 1 +2.8237 iter: 4 02:21:08 -3.69 -2.58 -516.780767 3 1 +2.7529 iter: 5 02:22:05 -4.15 -2.95 -516.768228 3 1 +2.7294 iter: 6 02:23:03 -4.29 -3.12 -516.764118 2 1 +2.7063 iter: 7 02:24:00 -4.37 -3.25 -516.766240 2 1 +2.6486 iter: 8 02:24:58 -4.70 -3.23 -516.765113 2 1 +2.6508 iter: 9 02:25:55 -5.22 -3.36 -516.764514 2 1 +2.6604 iter: 10 02:26:52 -5.22 -3.39 -516.764219 2 1 +2.6598 iter: 11 02:27:50 -5.40 -3.41 -516.763811 2 1 +2.6672 iter: 12 02:28:47 -5.43 -3.49 -516.763584 2 1 +2.6632 iter: 13 02:29:44 -5.21 -3.50 -516.763170 2 1 +2.6691 iter: 14 02:30:42 -5.36 -3.61 -516.762946 2 1 +2.6654 iter: 15 02:31:39 -5.52 -3.66 -516.763049 2 1 +2.6696 iter: 16 02:32:36 -5.53 -3.67 -516.762756 2 1 +2.6638 iter: 17 02:33:34 -5.66 -3.81 -516.762920 2 1 +2.6649 iter: 18 02:34:31 -5.51 -3.83 -516.762830 2 1 +2.6618 iter: 19 02:35:28 -5.85 -3.96 -516.762969 2 1 +2.6620 iter: 20 02:36:26 -6.17 -3.93 -516.762943 2 1 +2.6574 iter: 21 02:37:23 -6.55 -4.02 -516.762968 2 1 +2.6575 Converged after 21 iterations. Dipole moment: (-55.194157, -56.398729, -0.251063) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.659794) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010076) 1 O ( 0.000000, 0.000000, 0.027754) 2 O ( 0.000000, 0.000000, -0.024300) 3 O ( 0.000000, 0.000000, -0.024264) 4 O ( 0.000000, 0.000000, -0.023042) 5 O ( 0.000000, 0.000000, 0.013259) 6 O ( 0.000000, 0.000000, -0.000235) 7 O ( 0.000000, 0.000000, -0.000315) 8 O ( 0.000000, 0.000000, -0.034715) 9 O ( 0.000000, 0.000000, -0.019080) 10 O ( 0.000000, 0.000000, -0.001540) 11 O ( 0.000000, 0.000000, -0.001553) 12 O ( 0.000000, 0.000000, 0.094662) 13 O ( 0.000000, 0.000000, 0.013463) 14 O ( 0.000000, 0.000000, -0.016135) 15 O ( 0.000000, 0.000000, 0.025828) 16 O ( 0.000000, 0.000000, -0.026227) 17 O ( 0.000000, 0.000000, -0.026192) 18 O ( 0.000000, 0.000000, -0.012113) 19 O ( 0.000000, 0.000000, 0.004996) 20 O ( 0.000000, 0.000000, -0.001208) 21 O ( 0.000000, 0.000000, -0.001249) 22 O ( 0.000000, 0.000000, -0.055181) 23 O ( 0.000000, 0.000000, -0.014780) 24 O ( 0.000000, 0.000000, 0.002592) 25 O ( 0.000000, 0.000000, 0.002563) 26 O ( 0.000000, 0.000000, 0.225493) 27 O ( 0.000000, 0.000000, 0.038796) 28 O ( 0.000000, 0.000000, 0.038012) 29 O ( 0.000000, 0.000000, -0.020526) 30 O ( 0.000000, 0.000000, 0.022168) 31 O ( 0.000000, 0.000000, -0.024353) 32 O ( 0.000000, 0.000000, -0.024377) 33 O ( 0.000000, 0.000000, -0.009612) 34 O ( 0.000000, 0.000000, 0.005548) 35 O ( 0.000000, 0.000000, -0.000383) 36 O ( 0.000000, 0.000000, -0.000408) 37 O ( 0.000000, 0.000000, 0.003687) 38 O ( 0.000000, 0.000000, 0.025751) 39 O ( 0.000000, 0.000000, -0.004873) 40 O ( 0.000000, 0.000000, -0.004813) 41 O ( 0.000000, 0.000000, 0.031557) 42 O ( 0.000000, 0.000000, 0.031731) 43 O ( 0.000000, 0.000000, 0.162687) 44 O ( 0.000000, 0.000000, 0.161199) 45 O ( 0.000000, 0.000000, 0.159120) 46 Ru ( 0.000000, 0.000000, -0.312837) 47 Ru ( 0.000000, 0.000000, 0.668526) 48 Ru ( 0.000000, 0.000000, -0.071983) 49 Ru ( 0.000000, 0.000000, 0.088263) 50 Ru ( 0.000000, 0.000000, -0.135856) 51 Ru ( 0.000000, 0.000000, -0.035526) 52 Ru ( 0.000000, 0.000000, -0.036474) 53 Ru ( 0.000000, 0.000000, 0.887790) 54 Ru ( 0.000000, 0.000000, -0.382008) 55 Ru ( 0.000000, 0.000000, 0.631893) 56 Ru ( 0.000000, 0.000000, -0.086438) 57 Ru ( 0.000000, 0.000000, 0.043087) 58 Ru ( 0.000000, 0.000000, -0.132759) 59 Ru ( 0.000000, 0.000000, -0.186824) 60 Ru ( 0.000000, 0.000000, -0.005265) 61 Ru ( 0.000000, 0.000000, -0.372346) 62 Ru ( 0.000000, 0.000000, 0.640815) 63 Ru ( 0.000000, 0.000000, -0.066746) 64 Ru ( 0.000000, 0.000000, 0.025229) 65 Ru ( 0.000000, 0.000000, 0.089518) 66 Ru ( 0.000000, 0.000000, -0.250077) 67 Ru ( 0.000000, 0.000000, -0.147005) 68 O ( 0.000000, 0.000000, -0.021039) 69 O ( 0.000000, 0.000000, -0.031904) 70 Ni ( 0.000000, 0.000000, 1.118397) 71 Ni ( 0.000000, 0.000000, -0.302844) 72 O ( 0.000000, 0.000000, 0.014213) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +383.361276 Potential: -540.766334 External: +0.000000 XC: -382.677340 Entropy (-ST): -0.314009 Local: +23.476435 -------------------------- Free energy: -516.919972 Extrapolated: -516.762968 Dipole-layer corrected work functions: 5.629365, 6.391069 eV Spin contamination: 3.352196 electrons Fermi level: -6.01022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17657 0.32178 -5.98865 0.13126 0 338 -6.07761 0.26459 -5.95468 0.08258 0 339 -6.07598 0.26279 -5.89160 0.02844 0 340 -6.02511 0.19130 -5.86937 0.01880 1 337 -6.16625 0.31925 -6.03905 0.21343 1 338 -6.12229 0.30130 -5.96203 0.09204 1 339 -6.06882 0.25451 -5.86523 0.01739 1 340 -5.96090 0.09055 -5.84085 0.01090 No gap Forces in eV/Ang: 0 O -0.00035 -0.03896 -0.30360 1 O 0.00043 -0.01334 0.43669 2 O -0.46502 0.00288 -0.67233 3 O 0.46525 0.00287 -0.67237 4 O 0.00427 -0.03632 0.00534 5 O -0.00269 -0.02179 0.20975 6 O 0.01731 -0.00503 -0.06688 7 O -0.01754 -0.00494 -0.06952 8 O -0.02016 0.13754 -0.23277 9 O 0.01560 -0.04828 -0.09572 10 O -0.10961 0.00026 0.01685 11 O 0.11454 -0.01779 0.01454 12 O -0.01028 0.03547 0.13429 13 O 0.21962 0.02424 -0.00810 14 O -0.00028 0.01838 -0.32330 15 O 0.00066 0.03265 0.40389 16 O -0.45562 -0.01058 -0.67472 17 O 0.45573 -0.01056 -0.67463 18 O 0.00181 0.03200 0.04794 19 O -0.00153 -0.13622 0.15352 20 O -0.03505 0.00765 -0.05464 21 O 0.03410 0.00676 -0.05813 22 O -0.01509 -0.17183 0.11038 23 O 0.00645 0.05992 -0.02685 24 O 0.06932 0.06180 -0.03460 25 O -0.09599 0.07407 -0.04199 26 O -0.01043 -0.06608 -0.08508 27 O 0.07041 0.02693 -0.01150 28 O -0.07393 0.01708 -0.00146 29 O 0.00007 0.01146 -0.33194 30 O 0.00055 -0.02106 0.36495 31 O -0.47858 0.01045 -0.67069 32 O 0.47838 0.01042 -0.67067 33 O 0.00382 0.01556 0.02370 34 O -0.00265 0.06487 0.56478 35 O -0.03280 -0.02870 -0.08214 36 O 0.03227 -0.02799 -0.08491 37 O -0.00503 0.10676 -0.04016 38 O 0.00636 -0.01112 0.00988 39 O 0.02665 -0.01124 -0.00741 40 O -0.03567 -0.01089 0.00489 41 O -0.02786 -0.14607 -0.05166 42 O 0.05552 -0.15851 -0.04698 43 O 0.00025 0.00414 1.62133 44 O 0.00000 0.00503 1.62004 45 O 0.00006 0.00155 1.65849 46 Ru -0.00003 -0.01607 1.64634 47 Ru -0.00048 0.01477 -2.53542 48 Ru -0.00111 -0.01399 0.35997 49 Ru 0.00149 0.02214 -0.42529 50 Ru 0.01233 0.12964 -0.10318 51 Ru -0.02116 0.04272 0.12880 52 Ru -0.14403 0.36240 1.04771 53 Ru 0.02744 0.32722 -0.08480 54 Ru -0.00009 -0.00187 1.63528 55 Ru -0.00040 -0.01481 -2.49361 56 Ru -0.00214 -0.06677 0.41518 57 Ru 0.00189 0.09844 -0.38351 58 Ru 0.02718 -0.22040 0.16173 59 Ru -0.00877 -0.14194 -0.02648 60 Ru -0.02895 -0.14361 0.75677 61 Ru -0.00005 0.01443 1.64473 62 Ru -0.00017 -0.00420 -2.51782 63 Ru -0.00154 0.04171 0.48597 64 Ru 0.00025 -0.10786 -0.24872 65 Ru 0.01995 0.02173 0.05523 66 Ru -0.00697 0.15712 0.05656 67 Ru 0.04134 -0.23132 0.13602 68 O 0.00841 0.05353 -0.69434 69 O 0.04160 -0.07861 -0.91826 70 Ni -0.02138 0.00187 -0.00862 71 Ni 0.00669 -0.05668 -0.02246 72 O -0.17557 0.02231 -0.00925 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197042 -0.021459 20.163614 ( 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 -0.001336 0.014373 23.355596 ( 0.0000, 0.0000, 0.0000) 9 O 3.198053 -0.011159 22.783865 ( 0.0000, 0.0000, 0.0000) 10 O 1.260081 1.520461 21.386984 ( 0.0000, 0.0000, 0.0000) 11 O 5.133608 1.520658 21.386167 ( 0.0000, 0.0000, 0.0000) 12 O -0.000726 0.088997 25.732565 ( 0.0000, 0.0000, 0.0000) 13 O 4.407641 1.617981 24.685647 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196208 3.100663 20.176489 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002838 2.982739 23.268261 ( 0.0000, 0.0000, 0.0000) 23 O 3.197674 3.107444 22.708218 ( 0.0000, 0.0000, 0.0000) 24 O 1.239897 4.648094 21.425005 ( 0.0000, 0.0000, 0.0000) 25 O 5.153209 4.647570 21.423793 ( 0.0000, 0.0000, 0.0000) 26 O -0.002818 3.129639 25.810815 ( 0.0000, 0.0000, 0.0000) 27 O 4.435283 4.696045 24.743092 ( 0.0000, 0.0000, 0.0000) 28 O 1.953221 4.692627 24.727394 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196349 6.215223 20.180705 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004966 6.256583 23.453399 ( 0.0000, 0.0000, 0.0000) 38 O 3.197563 6.216436 22.579608 ( 0.0000, 0.0000, 0.0000) 39 O 1.230444 7.753834 21.432825 ( 0.0000, 0.0000, 0.0000) 40 O 5.162035 7.753946 21.430326 ( 0.0000, 0.0000, 0.0000) 41 O 4.439384 7.779703 24.782850 ( 0.0000, 0.0000, 0.0000) 42 O 1.952784 7.775959 24.777568 ( 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 -0.001135 -0.024522 21.394971 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196755 1.536391 21.483502 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195663 0.000783 24.943988 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002052 1.670998 24.667520 ( 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 -0.000961 3.083268 21.399022 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196587 4.628303 21.451893 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193545 3.207317 25.001496 ( 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 -0.001724 6.191871 21.460856 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196367 7.801806 21.465171 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001311 7.859219 24.625282 ( 0.0000, 0.0000, 0.0000) 68 O 3.186707 3.082043 26.677398 ( 0.0000, 0.0000, 0.0000) 69 O 3.181014 0.118577 26.634524 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196076 6.221388 24.520474 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003825 4.645259 24.602797 ( 0.0000, 0.0000, 1.1000) 72 O 1.983126 1.618528 24.678332 ( 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 02:39:54 -2.29 +inf -517.587736 3 1 +1.7737 iter: 2 02:40:52 -2.35 -2.17 -524.952918 3 1 +1.9784 iter: 3 02:41:49 -2.60 -1.61 -516.910603 4 1 +2.2210 iter: 4 02:42:47 -3.44 -2.59 -516.897364 3 1 +2.3136 iter: 5 02:43:44 -3.89 -2.62 -516.790128 3 1 +2.6471 iter: 6 02:44:42 -4.00 -3.02 -516.773652 3 1 +2.6523 iter: 7 02:45:39 -4.43 -3.06 -516.776768 2 1 +2.8349 iter: 8 02:46:36 -4.12 -3.18 -516.774123 3 1 +3.1032 iter: 9 02:47:34 -4.41 -3.24 -516.777123 2 1 +3.0831 iter: 10 02:48:31 -4.52 -3.33 -516.780478 2 1 +3.0455 iter: 11 02:49:28 -4.60 -3.36 -516.782515 2 1 +2.9724 iter: 12 02:50:26 -5.14 -3.39 -516.783038 2 1 +2.9363 iter: 13 02:51:23 -5.16 -3.43 -516.784375 2 1 +2.8673 iter: 14 02:52:21 -5.21 -3.47 -516.785042 2 1 +2.8230 iter: 15 02:53:18 -5.64 -3.55 -516.785024 2 1 +2.8186 iter: 16 02:54:16 -5.47 -3.59 -516.785309 2 1 +2.7986 iter: 17 02:55:13 -5.55 -3.70 -516.785267 2 1 +2.7841 iter: 18 02:56:11 -5.65 -3.77 -516.785723 2 1 +2.7552 iter: 19 02:57:08 -5.85 -3.75 -516.785067 2 1 +2.7669 iter: 20 02:58:05 -5.97 -3.90 -516.785222 2 1 +2.7508 iter: 21 02:59:02 -5.89 -3.93 -516.785188 2 1 +2.7450 iter: 22 03:00:00 -6.07 -4.00 -516.785705 2 1 +2.7153 iter: 23 03:00:57 -5.70 -3.99 -516.786733 2 1 +2.6485 iter: 24 03:01:55 -5.45 -3.92 -516.787566 2 1 +2.5923 iter: 25 03:02:52 -6.18 -3.79 -516.787473 2 1 +2.6055 iter: 26 03:03:50 -6.06 -3.83 -516.787470 2 1 +2.5957 iter: 27 03:04:47 -5.80 -3.75 -516.787358 2 1 +2.6102 iter: 28 03:05:45 -6.33 -3.92 -516.787282 2 1 +2.6107 iter: 29 03:06:42 -6.32 -3.93 -516.787294 2 1 +2.6165 iter: 30 03:07:40 -6.44 -3.96 -516.787245 2 1 +2.6199 iter: 31 03:08:38 -6.45 -4.00 -516.787227 2 1 +2.6249 Converged after 31 iterations. Dipole moment: (-55.430724, -56.971704, -0.228142) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.615517) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010344) 1 O ( 0.000000, 0.000000, 0.027900) 2 O ( 0.000000, 0.000000, -0.025280) 3 O ( 0.000000, 0.000000, -0.025257) 4 O ( 0.000000, 0.000000, -0.024472) 5 O ( 0.000000, 0.000000, 0.013159) 6 O ( 0.000000, 0.000000, -0.000225) 7 O ( 0.000000, 0.000000, -0.000297) 8 O ( 0.000000, 0.000000, -0.033916) 9 O ( 0.000000, 0.000000, -0.020459) 10 O ( 0.000000, 0.000000, -0.001541) 11 O ( 0.000000, 0.000000, -0.001594) 12 O ( 0.000000, 0.000000, 0.089427) 13 O ( 0.000000, 0.000000, 0.013193) 14 O ( 0.000000, 0.000000, -0.016453) 15 O ( 0.000000, 0.000000, 0.025941) 16 O ( 0.000000, 0.000000, -0.027338) 17 O ( 0.000000, 0.000000, -0.027321) 18 O ( 0.000000, 0.000000, -0.012073) 19 O ( 0.000000, 0.000000, 0.005166) 20 O ( 0.000000, 0.000000, -0.001200) 21 O ( 0.000000, 0.000000, -0.001220) 22 O ( 0.000000, 0.000000, -0.051484) 23 O ( 0.000000, 0.000000, -0.015000) 24 O ( 0.000000, 0.000000, 0.002839) 25 O ( 0.000000, 0.000000, 0.002765) 26 O ( 0.000000, 0.000000, 0.226382) 27 O ( 0.000000, 0.000000, 0.037689) 28 O ( 0.000000, 0.000000, 0.037000) 29 O ( 0.000000, 0.000000, -0.020862) 30 O ( 0.000000, 0.000000, 0.022160) 31 O ( 0.000000, 0.000000, -0.025379) 32 O ( 0.000000, 0.000000, -0.025402) 33 O ( 0.000000, 0.000000, -0.009435) 34 O ( 0.000000, 0.000000, 0.005732) 35 O ( 0.000000, 0.000000, -0.000242) 36 O ( 0.000000, 0.000000, -0.000265) 37 O ( 0.000000, 0.000000, 0.003076) 38 O ( 0.000000, 0.000000, 0.025785) 39 O ( 0.000000, 0.000000, -0.004541) 40 O ( 0.000000, 0.000000, -0.004555) 41 O ( 0.000000, 0.000000, 0.030906) 42 O ( 0.000000, 0.000000, 0.030916) 43 O ( 0.000000, 0.000000, 0.162598) 44 O ( 0.000000, 0.000000, 0.161519) 45 O ( 0.000000, 0.000000, 0.159672) 46 Ru ( 0.000000, 0.000000, -0.321223) 47 Ru ( 0.000000, 0.000000, 0.667908) 48 Ru ( 0.000000, 0.000000, -0.068116) 49 Ru ( 0.000000, 0.000000, 0.089595) 50 Ru ( 0.000000, 0.000000, -0.134669) 51 Ru ( 0.000000, 0.000000, -0.039948) 52 Ru ( 0.000000, 0.000000, -0.031184) 53 Ru ( 0.000000, 0.000000, 0.877134) 54 Ru ( 0.000000, 0.000000, -0.395315) 55 Ru ( 0.000000, 0.000000, 0.637504) 56 Ru ( 0.000000, 0.000000, -0.086374) 57 Ru ( 0.000000, 0.000000, 0.043372) 58 Ru ( 0.000000, 0.000000, -0.136448) 59 Ru ( 0.000000, 0.000000, -0.182058) 60 Ru ( 0.000000, 0.000000, -0.004825) 61 Ru ( 0.000000, 0.000000, -0.385783) 62 Ru ( 0.000000, 0.000000, 0.640803) 63 Ru ( 0.000000, 0.000000, -0.067908) 64 Ru ( 0.000000, 0.000000, 0.025852) 65 Ru ( 0.000000, 0.000000, 0.097089) 66 Ru ( 0.000000, 0.000000, -0.265977) 67 Ru ( 0.000000, 0.000000, -0.154042) 68 O ( 0.000000, 0.000000, -0.019903) 69 O ( 0.000000, 0.000000, -0.026730) 70 Ni ( 0.000000, 0.000000, 1.114097) 71 Ni ( 0.000000, 0.000000, -0.287743) 72 O ( 0.000000, 0.000000, 0.013653) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.722569 Potential: -541.854700 External: +0.000000 XC: -382.934575 Entropy (-ST): -0.312397 Local: +23.435677 -------------------------- Free energy: -516.943426 Extrapolated: -516.787227 Dipole-layer corrected work functions: 5.630550, 6.322712 eV Spin contamination: 3.383436 electrons Fermi level: -5.97663 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14347 0.32189 -5.95782 0.13568 0 338 -6.04267 0.26311 -5.92276 0.08466 0 339 -6.04124 0.26151 -5.85783 0.02834 0 340 -5.99275 0.19330 -5.83527 0.01862 1 337 -6.13388 0.31957 -6.00583 0.21399 1 338 -6.08874 0.30132 -5.92898 0.09276 1 339 -6.03511 0.25435 -5.83075 0.01710 1 340 -5.92366 0.08581 -5.80798 0.01105 No gap Forces in eV/Ang: 0 O -0.00023 -0.03910 -0.30564 1 O 0.00018 -0.01233 0.44526 2 O -0.46063 0.00094 -0.67192 3 O 0.46075 0.00100 -0.67189 4 O 0.00024 -0.00307 0.00755 5 O -0.00094 -0.01507 0.16630 6 O 0.01697 -0.00392 -0.06130 7 O -0.01756 -0.00448 -0.06356 8 O -0.00410 0.03983 -0.01930 9 O 0.00111 -0.01647 -0.03528 10 O -0.02511 0.00812 0.00210 11 O 0.02799 0.00129 0.00088 12 O 0.00071 0.01114 0.02748 13 O 0.02810 0.01031 0.00144 14 O -0.00022 0.02349 -0.32827 15 O 0.00074 0.03019 0.41073 16 O -0.45083 -0.00989 -0.67402 17 O 0.45098 -0.00986 -0.67393 18 O 0.00045 0.01772 0.01960 19 O -0.00046 -0.13834 0.20648 20 O -0.03510 0.00856 -0.05425 21 O 0.03398 0.00837 -0.05721 22 O -0.00723 -0.06933 0.02475 23 O 0.00240 0.02408 -0.00455 24 O 0.02168 0.01002 0.00220 25 O -0.02610 0.01363 -0.00059 26 O -0.00339 -0.00807 -0.01774 27 O 0.02715 0.00334 0.01030 28 O -0.02941 -0.00122 0.00868 29 O 0.00001 0.00677 -0.33424 30 O 0.00048 -0.01846 0.36777 31 O -0.47494 0.01159 -0.67054 32 O 0.47477 0.01156 -0.67045 33 O 0.00006 0.01348 -0.00328 34 O -0.00089 0.06781 0.57626 35 O -0.02871 -0.03040 -0.08725 36 O 0.02810 -0.02976 -0.08898 37 O -0.00195 0.05594 -0.00416 38 O 0.00068 0.00143 0.00990 39 O 0.01965 -0.00499 -0.01044 40 O -0.01835 -0.00370 -0.00463 41 O -0.00396 -0.02645 -0.00547 42 O 0.00115 -0.02249 -0.00574 43 O 0.00014 0.00538 1.60946 44 O -0.00001 0.00450 1.60279 45 O 0.00009 0.00137 1.64055 46 Ru 0.00005 -0.01547 1.64381 47 Ru -0.00029 0.01718 -2.53457 48 Ru -0.00048 -0.01421 0.37442 49 Ru 0.00136 0.03656 -0.42833 50 Ru 0.00108 0.00289 -0.00364 51 Ru 0.00080 0.01022 0.01125 52 Ru -0.00216 0.00807 0.08205 53 Ru -0.00724 0.02172 0.00140 54 Ru -0.00004 -0.00057 1.63425 55 Ru -0.00056 -0.01284 -2.49299 56 Ru -0.00242 -0.07792 0.43590 57 Ru 0.00145 0.09353 -0.36467 58 Ru 0.00001 -0.00426 -0.00546 59 Ru 0.00039 -0.00264 0.00602 60 Ru -0.00066 0.00470 0.04917 61 Ru -0.00002 0.01244 1.64341 62 Ru -0.00019 -0.00886 -2.51432 63 Ru -0.00176 0.04970 0.50934 64 Ru 0.00053 -0.12076 -0.25406 65 Ru 0.00132 -0.00299 -0.01472 66 Ru 0.00168 0.00911 0.00174 67 Ru -0.00805 -0.00641 -0.01813 68 O -0.00076 0.00827 -0.08327 69 O 0.01892 -0.01831 -0.11878 70 Ni -0.00314 -0.00571 -0.01138 71 Ni -0.00017 -0.02463 -0.02490 72 O -0.02692 0.00528 0.00083 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197061 -0.021507 20.163726 ( 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 -0.001379 0.014637 23.355088 ( 0.0000, 0.0000, 0.0000) 9 O 3.198054 -0.011452 22.783495 ( 0.0000, 0.0000, 0.0000) 10 O 1.259648 1.520493 21.387042 ( 0.0000, 0.0000, 0.0000) 11 O 5.134090 1.520616 21.386208 ( 0.0000, 0.0000, 0.0000) 12 O -0.000641 0.089200 25.732916 ( 0.0000, 0.0000, 0.0000) 13 O 4.408158 1.618118 24.685713 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196191 3.100721 20.176904 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002822 2.981654 23.268938 ( 0.0000, 0.0000, 0.0000) 23 O 3.197693 3.107784 22.708262 ( 0.0000, 0.0000, 0.0000) 24 O 1.240249 4.648262 21.424943 ( 0.0000, 0.0000, 0.0000) 25 O 5.152790 4.647786 21.423695 ( 0.0000, 0.0000, 0.0000) 26 O -0.002732 3.129241 25.810951 ( 0.0000, 0.0000, 0.0000) 27 O 4.435348 4.695926 24.743119 ( 0.0000, 0.0000, 0.0000) 28 O 1.953134 4.692645 24.727768 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196374 6.215502 20.180742 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004933 6.257227 23.453548 ( 0.0000, 0.0000, 0.0000) 38 O 3.197594 6.216353 22.579580 ( 0.0000, 0.0000, 0.0000) 39 O 1.230650 7.753735 21.432689 ( 0.0000, 0.0000, 0.0000) 40 O 5.161856 7.753851 21.430290 ( 0.0000, 0.0000, 0.0000) 41 O 4.438957 7.779194 24.782773 ( 0.0000, 0.0000, 0.0000) 42 O 1.953161 7.775497 24.777445 ( 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 -0.001100 -0.024253 21.394620 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196751 1.536453 21.483946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195427 0.001196 24.945133 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002031 1.671306 24.667268 ( 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 -0.000934 3.082831 21.399377 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196588 4.628114 21.451824 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193588 3.207348 25.002071 ( 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 -0.001680 6.191743 21.460901 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196411 7.802069 21.465282 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001297 7.858891 24.625534 ( 0.0000, 0.0000, 0.0000) 68 O 3.186602 3.081789 26.676580 ( 0.0000, 0.0000, 0.0000) 69 O 3.181241 0.118104 26.633250 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196052 6.221127 24.520224 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003764 4.645387 24.603179 ( 0.0000, 0.0000, 1.1000) 72 O 1.982672 1.618673 24.678351 ( 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 03:11:10 -3.91 +inf -516.959109 3 1 +2.3577 iter: 2 03:12:07 -3.18 -2.50 -517.997881 3 1 +2.9617 iter: 3 03:13:05 -3.32 -2.01 -516.792791 3 1 +2.5946 iter: 4 03:14:02 -4.29 -3.24 -516.789371 2 1 +2.6359 iter: 5 03:14:59 -4.74 -3.42 -516.787621 2 1 +2.6916 iter: 6 03:15:57 -5.04 -3.69 -516.786580 2 1 +2.7061 iter: 7 03:16:54 -5.61 -3.80 -516.786416 2 1 +2.6961 iter: 8 03:17:52 -5.72 -3.96 -516.786147 2 1 +2.6978 iter: 9 03:18:49 -6.05 -4.00 -516.786056 2 1 +2.6970 Converged after 9 iterations. Dipole moment: (-55.448293, -56.999698, -0.225852) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.696289) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009678) 1 O ( 0.000000, 0.000000, 0.028389) 2 O ( 0.000000, 0.000000, -0.022905) 3 O ( 0.000000, 0.000000, -0.022885) 4 O ( 0.000000, 0.000000, -0.023920) 5 O ( 0.000000, 0.000000, 0.012650) 6 O ( 0.000000, 0.000000, -0.000150) 7 O ( 0.000000, 0.000000, -0.000216) 8 O ( 0.000000, 0.000000, -0.033453) 9 O ( 0.000000, 0.000000, -0.020156) 10 O ( 0.000000, 0.000000, -0.001215) 11 O ( 0.000000, 0.000000, -0.001267) 12 O ( 0.000000, 0.000000, 0.086644) 13 O ( 0.000000, 0.000000, 0.013348) 14 O ( 0.000000, 0.000000, -0.015593) 15 O ( 0.000000, 0.000000, 0.026132) 16 O ( 0.000000, 0.000000, -0.024866) 17 O ( 0.000000, 0.000000, -0.024850) 18 O ( 0.000000, 0.000000, -0.011756) 19 O ( 0.000000, 0.000000, 0.004710) 20 O ( 0.000000, 0.000000, -0.001110) 21 O ( 0.000000, 0.000000, -0.001128) 22 O ( 0.000000, 0.000000, -0.050390) 23 O ( 0.000000, 0.000000, -0.014708) 24 O ( 0.000000, 0.000000, 0.002890) 25 O ( 0.000000, 0.000000, 0.002817) 26 O ( 0.000000, 0.000000, 0.223168) 27 O ( 0.000000, 0.000000, 0.035763) 28 O ( 0.000000, 0.000000, 0.035116) 29 O ( 0.000000, 0.000000, -0.019886) 30 O ( 0.000000, 0.000000, 0.022482) 31 O ( 0.000000, 0.000000, -0.023022) 32 O ( 0.000000, 0.000000, -0.023044) 33 O ( 0.000000, 0.000000, -0.009224) 34 O ( 0.000000, 0.000000, 0.005297) 35 O ( 0.000000, 0.000000, -0.000154) 36 O ( 0.000000, 0.000000, -0.000175) 37 O ( 0.000000, 0.000000, 0.003106) 38 O ( 0.000000, 0.000000, 0.025745) 39 O ( 0.000000, 0.000000, -0.004078) 40 O ( 0.000000, 0.000000, -0.004097) 41 O ( 0.000000, 0.000000, 0.029500) 42 O ( 0.000000, 0.000000, 0.029509) 43 O ( 0.000000, 0.000000, 0.161959) 44 O ( 0.000000, 0.000000, 0.160097) 45 O ( 0.000000, 0.000000, 0.158474) 46 Ru ( 0.000000, 0.000000, -0.296293) 47 Ru ( 0.000000, 0.000000, 0.661471) 48 Ru ( 0.000000, 0.000000, -0.066300) 49 Ru ( 0.000000, 0.000000, 0.085049) 50 Ru ( 0.000000, 0.000000, -0.125240) 51 Ru ( 0.000000, 0.000000, -0.034198) 52 Ru ( 0.000000, 0.000000, -0.027017) 53 Ru ( 0.000000, 0.000000, 0.866049) 54 Ru ( 0.000000, 0.000000, -0.364245) 55 Ru ( 0.000000, 0.000000, 0.626375) 56 Ru ( 0.000000, 0.000000, -0.084272) 57 Ru ( 0.000000, 0.000000, 0.043274) 58 Ru ( 0.000000, 0.000000, -0.130100) 59 Ru ( 0.000000, 0.000000, -0.182124) 60 Ru ( 0.000000, 0.000000, -0.001771) 61 Ru ( 0.000000, 0.000000, -0.356576) 62 Ru ( 0.000000, 0.000000, 0.638706) 63 Ru ( 0.000000, 0.000000, -0.067076) 64 Ru ( 0.000000, 0.000000, 0.023777) 65 Ru ( 0.000000, 0.000000, 0.098345) 66 Ru ( 0.000000, 0.000000, -0.260513) 67 Ru ( 0.000000, 0.000000, -0.155903) 68 O ( 0.000000, 0.000000, -0.017955) 69 O ( 0.000000, 0.000000, -0.024630) 70 Ni ( 0.000000, 0.000000, 1.093229) 71 Ni ( 0.000000, 0.000000, -0.289789) 72 O ( 0.000000, 0.000000, 0.013782) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.192558 Potential: -542.321138 External: +0.000000 XC: -382.932947 Entropy (-ST): -0.314600 Local: +23.432771 -------------------------- Free energy: -516.943356 Extrapolated: -516.786056 Dipole-layer corrected work functions: 5.631069, 6.316285 eV Spin contamination: 3.225683 electrons Fermi level: -5.97368 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14182 0.32217 -5.94818 0.12507 0 338 -6.03997 0.26339 -5.92007 0.08500 0 339 -6.03781 0.26097 -5.85449 0.02814 0 340 -5.98901 0.19203 -5.83264 0.01874 1 337 -6.13119 0.31964 -5.99967 0.20904 1 338 -6.08653 0.30175 -5.92430 0.09046 1 339 -6.03442 0.25705 -5.82963 0.01770 1 340 -5.93090 0.09943 -5.80632 0.01133 No gap Forces in eV/Ang: 0 O -0.00017 -0.03989 -0.30616 1 O 0.00021 -0.01230 0.44670 2 O -0.46712 0.00195 -0.67330 3 O 0.46723 0.00201 -0.67326 4 O -0.00039 0.00932 0.00911 5 O -0.00073 -0.01405 0.15461 6 O 0.01442 -0.00439 -0.06007 7 O -0.01502 -0.00503 -0.06224 8 O -0.00253 0.03103 0.02388 9 O -0.00147 -0.01683 -0.01148 10 O -0.01382 0.00771 -0.00135 11 O 0.01479 0.00258 -0.00270 12 O 0.00370 0.01695 0.00198 13 O 0.00649 0.00427 -0.00302 14 O -0.00022 0.02572 -0.33217 15 O 0.00079 0.03125 0.40800 16 O -0.45824 -0.01030 -0.67480 17 O 0.45839 -0.01027 -0.67473 18 O 0.00141 0.01740 0.01567 19 O -0.00040 -0.13741 0.23124 20 O -0.03898 0.00890 -0.05320 21 O 0.03784 0.00881 -0.05600 22 O -0.01033 -0.05219 0.01489 23 O 0.00329 0.02801 0.01923 24 O 0.01130 0.00307 0.00808 25 O -0.01341 0.00504 0.00595 26 O -0.00411 -0.00706 -0.00067 27 O -0.00203 0.02293 0.01231 28 O -0.00022 0.01809 0.00811 29 O -0.00002 0.00538 -0.33764 30 O 0.00051 -0.01984 0.36673 31 O -0.48097 0.01103 -0.67158 32 O 0.48081 0.01101 -0.67149 33 O -0.00054 0.01694 -0.00274 34 O -0.00077 0.06697 0.59220 35 O -0.03073 -0.03017 -0.08698 36 O 0.03009 -0.02956 -0.08857 37 O -0.00208 0.06464 0.00208 38 O 0.00031 0.00108 0.01231 39 O 0.02245 -0.00767 -0.01186 40 O -0.02126 -0.00627 -0.00699 41 O -0.02048 -0.01430 -0.00421 42 O 0.01288 -0.01235 -0.00415 43 O 0.00011 0.00454 1.62052 44 O -0.00002 0.00480 1.61909 45 O 0.00009 0.00195 1.65441 46 Ru 0.00005 -0.01615 1.64743 47 Ru -0.00029 0.01244 -2.52840 48 Ru -0.00065 -0.01414 0.37611 49 Ru 0.00143 0.03703 -0.42287 50 Ru 0.00081 -0.01247 -0.00073 51 Ru -0.00011 0.00689 0.00844 52 Ru -0.00193 -0.01054 -0.01589 53 Ru -0.00378 0.00207 0.01356 54 Ru -0.00003 -0.00085 1.63306 55 Ru -0.00057 -0.01097 -2.48589 56 Ru -0.00256 -0.07836 0.43936 57 Ru 0.00154 0.09200 -0.36037 58 Ru 0.00020 0.00316 -0.00423 59 Ru -0.00073 0.00164 0.00956 60 Ru 0.00025 0.00879 -0.01741 61 Ru -0.00000 0.01331 1.64464 62 Ru -0.00021 -0.00618 -2.51128 63 Ru -0.00192 0.05132 0.51374 64 Ru 0.00067 -0.11970 -0.25078 65 Ru 0.00107 0.00651 -0.01362 66 Ru 0.00004 0.00833 0.01150 67 Ru -0.00599 0.01447 -0.01290 68 O -0.00169 -0.00245 0.00003 69 O 0.01423 -0.00387 -0.00136 70 Ni -0.00164 -0.00561 -0.00484 71 Ni 0.00003 -0.01234 -0.01849 72 O -0.01077 0.00695 -0.00418 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197075 -0.021385 20.163861 ( 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 -0.001429 0.015083 23.355057 ( 0.0000, 0.0000, 0.0000) 9 O 3.198048 -0.011894 22.782949 ( 0.0000, 0.0000, 0.0000) 10 O 1.259237 1.520597 21.386977 ( 0.0000, 0.0000, 0.0000) 11 O 5.134550 1.520643 21.386138 ( 0.0000, 0.0000, 0.0000) 12 O -0.000515 0.089422 25.732762 ( 0.0000, 0.0000, 0.0000) 13 O 4.408518 1.618132 24.685771 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196200 3.100872 20.177360 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002869 2.980289 23.269364 ( 0.0000, 0.0000, 0.0000) 23 O 3.197751 3.108194 22.708453 ( 0.0000, 0.0000, 0.0000) 24 O 1.240582 4.648404 21.424954 ( 0.0000, 0.0000, 0.0000) 25 O 5.152408 4.647963 21.423690 ( 0.0000, 0.0000, 0.0000) 26 O -0.002627 3.128784 25.811285 ( 0.0000, 0.0000, 0.0000) 27 O 4.435149 4.696082 24.743161 ( 0.0000, 0.0000, 0.0000) 28 O 1.953377 4.692941 24.728059 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196397 6.215807 20.180680 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004904 6.258094 23.453775 ( 0.0000, 0.0000, 0.0000) 38 O 3.197634 6.216236 22.579681 ( 0.0000, 0.0000, 0.0000) 39 O 1.230998 7.753547 21.432455 ( 0.0000, 0.0000, 0.0000) 40 O 5.161549 7.753677 21.430182 ( 0.0000, 0.0000, 0.0000) 41 O 4.438385 7.778591 24.782720 ( 0.0000, 0.0000, 0.0000) 42 O 1.953654 7.774978 24.777381 ( 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 -0.001077 -0.024105 21.394514 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196757 1.536478 21.484052 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195363 0.000980 24.945544 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002016 1.671498 24.667235 ( 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 -0.000910 3.082458 21.399357 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196603 4.627953 21.451858 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193642 3.207344 25.002099 ( 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 -0.001646 6.191736 21.460729 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196449 7.802186 21.465310 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001296 7.858661 24.625560 ( 0.0000, 0.0000, 0.0000) 68 O 3.186451 3.081404 26.676203 ( 0.0000, 0.0000, 0.0000) 69 O 3.181589 0.117679 26.632691 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196057 6.220881 24.520113 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003706 4.645447 24.603636 ( 0.0000, 0.0000, 1.1000) 72 O 1.982381 1.618741 24.678331 ( 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 03:21:22 -4.29 +inf -516.829962 3 1 +2.6241 iter: 2 03:22:19 -3.79 -2.82 -516.991696 3 1 +2.8606 iter: 3 03:23:17 -3.87 -2.46 -516.788485 3 1 +2.6951 iter: 4 03:24:15 -4.79 -3.57 -516.787440 2 1 +2.6949 iter: 5 03:25:13 -5.17 -3.72 -516.786280 2 1 +2.6882 iter: 6 03:26:10 -5.62 -4.07 -516.786302 2 1 +2.6838 iter: 7 03:27:08 -5.83 -4.14 -516.786566 2 1 +2.6704 iter: 8 03:28:05 -6.43 -4.02 -516.786519 2 1 +2.6681 Converged after 8 iterations. Dipole moment: (-55.463218, -57.002310, -0.226009) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.674559) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009798) 1 O ( 0.000000, 0.000000, 0.028088) 2 O ( 0.000000, 0.000000, -0.023709) 3 O ( 0.000000, 0.000000, -0.023690) 4 O ( 0.000000, 0.000000, -0.024401) 5 O ( 0.000000, 0.000000, 0.012664) 6 O ( 0.000000, 0.000000, -0.000166) 7 O ( 0.000000, 0.000000, -0.000232) 8 O ( 0.000000, 0.000000, -0.033554) 9 O ( 0.000000, 0.000000, -0.020603) 10 O ( 0.000000, 0.000000, -0.001425) 11 O ( 0.000000, 0.000000, -0.001482) 12 O ( 0.000000, 0.000000, 0.087517) 13 O ( 0.000000, 0.000000, 0.013036) 14 O ( 0.000000, 0.000000, -0.015641) 15 O ( 0.000000, 0.000000, 0.026101) 16 O ( 0.000000, 0.000000, -0.025707) 17 O ( 0.000000, 0.000000, -0.025692) 18 O ( 0.000000, 0.000000, -0.012039) 19 O ( 0.000000, 0.000000, 0.004773) 20 O ( 0.000000, 0.000000, -0.001141) 21 O ( 0.000000, 0.000000, -0.001158) 22 O ( 0.000000, 0.000000, -0.050637) 23 O ( 0.000000, 0.000000, -0.014877) 24 O ( 0.000000, 0.000000, 0.002874) 25 O ( 0.000000, 0.000000, 0.002792) 26 O ( 0.000000, 0.000000, 0.225802) 27 O ( 0.000000, 0.000000, 0.036999) 28 O ( 0.000000, 0.000000, 0.036354) 29 O ( 0.000000, 0.000000, -0.020078) 30 O ( 0.000000, 0.000000, 0.022187) 31 O ( 0.000000, 0.000000, -0.023862) 32 O ( 0.000000, 0.000000, -0.023885) 33 O ( 0.000000, 0.000000, -0.009409) 34 O ( 0.000000, 0.000000, 0.005230) 35 O ( 0.000000, 0.000000, -0.000172) 36 O ( 0.000000, 0.000000, -0.000193) 37 O ( 0.000000, 0.000000, 0.003223) 38 O ( 0.000000, 0.000000, 0.025614) 39 O ( 0.000000, 0.000000, -0.004338) 40 O ( 0.000000, 0.000000, -0.004360) 41 O ( 0.000000, 0.000000, 0.030305) 42 O ( 0.000000, 0.000000, 0.030312) 43 O ( 0.000000, 0.000000, 0.162084) 44 O ( 0.000000, 0.000000, 0.160974) 45 O ( 0.000000, 0.000000, 0.158897) 46 Ru ( 0.000000, 0.000000, -0.304832) 47 Ru ( 0.000000, 0.000000, 0.665703) 48 Ru ( 0.000000, 0.000000, -0.066629) 49 Ru ( 0.000000, 0.000000, 0.086540) 50 Ru ( 0.000000, 0.000000, -0.131761) 51 Ru ( 0.000000, 0.000000, -0.036575) 52 Ru ( 0.000000, 0.000000, -0.028609) 53 Ru ( 0.000000, 0.000000, 0.868645) 54 Ru ( 0.000000, 0.000000, -0.372710) 55 Ru ( 0.000000, 0.000000, 0.631206) 56 Ru ( 0.000000, 0.000000, -0.085120) 57 Ru ( 0.000000, 0.000000, 0.042567) 58 Ru ( 0.000000, 0.000000, -0.133775) 59 Ru ( 0.000000, 0.000000, -0.182699) 60 Ru ( 0.000000, 0.000000, -0.003583) 61 Ru ( 0.000000, 0.000000, -0.365362) 62 Ru ( 0.000000, 0.000000, 0.635617) 63 Ru ( 0.000000, 0.000000, -0.067245) 64 Ru ( 0.000000, 0.000000, 0.024030) 65 Ru ( 0.000000, 0.000000, 0.098578) 66 Ru ( 0.000000, 0.000000, -0.266793) 67 Ru ( 0.000000, 0.000000, -0.155170) 68 O ( 0.000000, 0.000000, -0.018721) 69 O ( 0.000000, 0.000000, -0.024985) 70 Ni ( 0.000000, 0.000000, 1.111548) 71 Ni ( 0.000000, 0.000000, -0.286082) 72 O ( 0.000000, 0.000000, 0.013464) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.164436 Potential: -542.249510 External: +0.000000 XC: -382.974002 Entropy (-ST): -0.313754 Local: +23.429435 -------------------------- Free energy: -516.943396 Extrapolated: -516.786519 Dipole-layer corrected work functions: 5.628006, 6.313697 eV Spin contamination: 3.284292 electrons Fermi level: -5.97085 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13881 0.32214 -5.94831 0.12972 0 338 -6.03751 0.26378 -5.91760 0.08545 0 339 -6.03669 0.26288 -5.85213 0.02838 0 340 -5.98731 0.19386 -5.82952 0.01863 1 337 -6.12849 0.31967 -5.99795 0.21075 1 338 -6.08348 0.30163 -5.92205 0.09123 1 339 -6.03027 0.25548 -5.82604 0.01745 1 340 -5.92176 0.09085 -5.80255 0.01112 No gap Forces in eV/Ang: 0 O -0.00018 -0.03934 -0.30036 1 O 0.00019 -0.01378 0.44414 2 O -0.47008 0.00188 -0.67043 3 O 0.47017 0.00195 -0.67040 4 O -0.00033 0.02402 0.00698 5 O -0.00072 -0.01515 0.15251 6 O 0.01503 -0.00380 -0.05833 7 O -0.01560 -0.00443 -0.06049 8 O -0.00246 0.03089 0.03779 9 O -0.00127 -0.02281 0.00064 10 O -0.00475 0.01095 -0.00280 11 O 0.00479 0.00613 -0.00383 12 O 0.00362 0.01328 -0.00895 13 O -0.00530 0.00557 0.00089 14 O -0.00022 0.02471 -0.32626 15 O 0.00078 0.03205 0.40907 16 O -0.46150 -0.01049 -0.67188 17 O 0.46165 -0.01045 -0.67182 18 O 0.00211 0.01129 0.01043 19 O -0.00043 -0.13593 0.23119 20 O -0.03888 0.00893 -0.05190 21 O 0.03779 0.00885 -0.05471 22 O -0.01149 -0.04772 -0.01033 23 O 0.00377 0.02946 0.03483 24 O 0.00338 -0.00493 0.01023 25 O -0.00290 -0.00343 0.00880 26 O -0.00405 -0.00354 0.01210 27 O 0.02247 0.00241 0.01786 28 O -0.02224 -0.00425 0.00997 29 O -0.00002 0.00586 -0.33087 30 O 0.00049 -0.01905 0.36331 31 O -0.48164 0.01121 -0.66818 32 O 0.48149 0.01119 -0.66809 33 O -0.00053 0.01609 -0.00953 34 O -0.00084 0.06672 0.59095 35 O -0.03067 -0.03063 -0.08615 36 O 0.03005 -0.03002 -0.08782 37 O -0.00283 0.06113 0.00727 38 O 0.00047 0.00210 0.00134 39 O 0.01722 -0.00676 -0.01215 40 O -0.01430 -0.00471 -0.00774 41 O -0.00357 0.02033 0.00726 42 O -0.00382 0.02150 0.00833 43 O 0.00012 0.00404 1.62077 44 O -0.00001 0.00491 1.61416 45 O 0.00009 0.00224 1.65385 46 Ru 0.00006 -0.01541 1.65945 47 Ru -0.00027 0.01666 -2.53088 48 Ru -0.00053 -0.01359 0.37696 49 Ru 0.00129 0.03639 -0.42257 50 Ru 0.00054 -0.01784 -0.00230 51 Ru 0.00051 0.00762 0.01291 52 Ru -0.00114 -0.01134 -0.07665 53 Ru -0.00382 -0.00957 0.01338 54 Ru -0.00003 -0.00061 1.65113 55 Ru -0.00056 -0.01158 -2.48754 56 Ru -0.00247 -0.07797 0.44184 57 Ru 0.00141 0.09299 -0.36010 58 Ru -0.00074 0.01074 0.01367 59 Ru -0.00103 0.01254 0.00958 60 Ru -0.00039 0.01117 -0.04644 61 Ru -0.00001 0.01240 1.66047 62 Ru -0.00021 -0.00976 -2.51162 63 Ru -0.00180 0.05185 0.51464 64 Ru 0.00061 -0.12032 -0.25035 65 Ru 0.00038 0.00630 -0.00414 66 Ru -0.00013 0.00288 0.00866 67 Ru -0.00630 0.01755 -0.01116 68 O -0.00326 -0.00698 0.03242 69 O 0.01311 0.00599 0.07427 70 Ni -0.00191 -0.00594 0.00337 71 Ni -0.00031 -0.00930 -0.02074 72 O 0.00042 0.01164 -0.00131 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197100 -0.020970 20.164043 ( 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 -0.001507 0.015829 23.355411 ( 0.0000, 0.0000, 0.0000) 9 O 3.198055 -0.012747 22.782162 ( 0.0000, 0.0000, 0.0000) 10 O 1.258727 1.520833 21.386791 ( 0.0000, 0.0000, 0.0000) 11 O 5.135132 1.520778 21.385972 ( 0.0000, 0.0000, 0.0000) 12 O -0.000345 0.089681 25.732343 ( 0.0000, 0.0000, 0.0000) 13 O 4.408867 1.618102 24.685996 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196240 3.101101 20.178018 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002956 2.978046 23.269480 ( 0.0000, 0.0000, 0.0000) 23 O 3.197864 3.108843 22.708873 ( 0.0000, 0.0000, 0.0000) 24 O 1.240967 4.648549 21.425043 ( 0.0000, 0.0000, 0.0000) 25 O 5.152002 4.648140 21.423791 ( 0.0000, 0.0000, 0.0000) 26 O -0.002427 3.127978 25.812180 ( 0.0000, 0.0000, 0.0000) 27 O 4.435072 4.696062 24.743323 ( 0.0000, 0.0000, 0.0000) 28 O 1.953549 4.693142 24.728355 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196437 6.216205 20.180429 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004866 6.259360 23.454410 ( 0.0000, 0.0000, 0.0000) 38 O 3.197710 6.216095 22.579813 ( 0.0000, 0.0000, 0.0000) 39 O 1.231503 7.753214 21.432178 ( 0.0000, 0.0000, 0.0000) 40 O 5.161134 7.753377 21.430099 ( 0.0000, 0.0000, 0.0000) 41 O 4.437838 7.778212 24.782854 ( 0.0000, 0.0000, 0.0000) 42 O 1.954123 7.774799 24.777553 ( 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 -0.001050 -0.023964 21.394629 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196786 1.536524 21.484126 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195396 0.000498 24.945412 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002010 1.671620 24.667235 ( 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 -0.000881 3.081994 21.399442 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196634 4.628011 21.451993 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193683 3.207327 25.001888 ( 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 -0.001608 6.191767 21.460543 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196508 7.802220 21.465269 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001325 7.858419 24.625547 ( 0.0000, 0.0000, 0.0000) 68 O 3.186145 3.080788 26.675887 ( 0.0000, 0.0000, 0.0000) 69 O 3.182235 0.117350 26.632741 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196061 6.220533 24.520159 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003640 4.645427 24.604149 ( 0.0000, 0.0000, 1.1000) 72 O 1.982166 1.618842 24.678409 ( 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 03:30:38 -4.15 +inf -516.843530 3 1 +2.5995 iter: 2 03:31:35 -3.67 -2.78 -517.066037 3 1 +2.8884 iter: 3 03:32:33 -3.81 -2.38 -516.789096 2 1 +2.6981 iter: 4 03:33:30 -4.74 -3.48 -516.787793 2 1 +2.7075 iter: 5 03:34:28 -5.06 -3.60 -516.785921 2 1 +2.7113 iter: 6 03:35:25 -5.58 -3.92 -516.785846 2 1 +2.7068 iter: 7 03:36:23 -5.69 -3.99 -516.785883 2 1 +2.7033 iter: 8 03:37:20 -6.07 -4.09 -516.785932 2 1 +2.7023 Converged after 8 iterations. Dipole moment: (-55.481116, -57.006513, -0.223726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.705897) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009741) 1 O ( 0.000000, 0.000000, 0.028022) 2 O ( 0.000000, 0.000000, -0.022758) 3 O ( 0.000000, 0.000000, -0.022742) 4 O ( 0.000000, 0.000000, -0.024073) 5 O ( 0.000000, 0.000000, 0.012579) 6 O ( 0.000000, 0.000000, -0.000182) 7 O ( 0.000000, 0.000000, -0.000244) 8 O ( 0.000000, 0.000000, -0.033705) 9 O ( 0.000000, 0.000000, -0.020574) 10 O ( 0.000000, 0.000000, -0.001341) 11 O ( 0.000000, 0.000000, -0.001401) 12 O ( 0.000000, 0.000000, 0.086306) 13 O ( 0.000000, 0.000000, 0.013052) 14 O ( 0.000000, 0.000000, -0.015403) 15 O ( 0.000000, 0.000000, 0.026172) 16 O ( 0.000000, 0.000000, -0.024679) 17 O ( 0.000000, 0.000000, -0.024665) 18 O ( 0.000000, 0.000000, -0.011822) 19 O ( 0.000000, 0.000000, 0.004658) 20 O ( 0.000000, 0.000000, -0.001139) 21 O ( 0.000000, 0.000000, -0.001156) 22 O ( 0.000000, 0.000000, -0.050198) 23 O ( 0.000000, 0.000000, -0.014809) 24 O ( 0.000000, 0.000000, 0.002934) 25 O ( 0.000000, 0.000000, 0.002846) 26 O ( 0.000000, 0.000000, 0.225646) 27 O ( 0.000000, 0.000000, 0.036392) 28 O ( 0.000000, 0.000000, 0.035763) 29 O ( 0.000000, 0.000000, -0.019973) 30 O ( 0.000000, 0.000000, 0.021897) 31 O ( 0.000000, 0.000000, -0.022934) 32 O ( 0.000000, 0.000000, -0.022956) 33 O ( 0.000000, 0.000000, -0.009242) 34 O ( 0.000000, 0.000000, 0.005205) 35 O ( 0.000000, 0.000000, -0.000149) 36 O ( 0.000000, 0.000000, -0.000170) 37 O ( 0.000000, 0.000000, 0.003033) 38 O ( 0.000000, 0.000000, 0.025827) 39 O ( 0.000000, 0.000000, -0.004202) 40 O ( 0.000000, 0.000000, -0.004230) 41 O ( 0.000000, 0.000000, 0.029943) 42 O ( 0.000000, 0.000000, 0.029964) 43 O ( 0.000000, 0.000000, 0.162199) 44 O ( 0.000000, 0.000000, 0.161423) 45 O ( 0.000000, 0.000000, 0.158760) 46 Ru ( 0.000000, 0.000000, -0.296699) 47 Ru ( 0.000000, 0.000000, 0.672610) 48 Ru ( 0.000000, 0.000000, -0.065740) 49 Ru ( 0.000000, 0.000000, 0.085580) 50 Ru ( 0.000000, 0.000000, -0.129722) 51 Ru ( 0.000000, 0.000000, -0.034569) 52 Ru ( 0.000000, 0.000000, -0.027784) 53 Ru ( 0.000000, 0.000000, 0.862012) 54 Ru ( 0.000000, 0.000000, -0.357624) 55 Ru ( 0.000000, 0.000000, 0.631601) 56 Ru ( 0.000000, 0.000000, -0.085258) 57 Ru ( 0.000000, 0.000000, 0.041901) 58 Ru ( 0.000000, 0.000000, -0.132771) 59 Ru ( 0.000000, 0.000000, -0.181389) 60 Ru ( 0.000000, 0.000000, -0.002776) 61 Ru ( 0.000000, 0.000000, -0.353542) 62 Ru ( 0.000000, 0.000000, 0.625652) 63 Ru ( 0.000000, 0.000000, -0.066777) 64 Ru ( 0.000000, 0.000000, 0.023380) 65 Ru ( 0.000000, 0.000000, 0.099213) 66 Ru ( 0.000000, 0.000000, -0.266548) 67 Ru ( 0.000000, 0.000000, -0.154694) 68 O ( 0.000000, 0.000000, -0.018533) 69 O ( 0.000000, 0.000000, -0.024789) 70 Ni ( 0.000000, 0.000000, 1.099786) 71 Ni ( 0.000000, 0.000000, -0.285472) 72 O ( 0.000000, 0.000000, 0.013464) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.238408 Potential: -542.338636 External: +0.000000 XC: -382.958885 Entropy (-ST): -0.314348 Local: +23.430354 -------------------------- Free energy: -516.943107 Extrapolated: -516.785932 Dipole-layer corrected work functions: 5.633652, 6.312418 eV Spin contamination: 3.226544 electrons Fermi level: -5.97304 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14121 0.32218 -5.94636 0.12324 0 338 -6.03944 0.26351 -5.92020 0.08598 0 339 -6.03807 0.26199 -5.85354 0.02798 0 340 -5.98832 0.19195 -5.83047 0.01820 1 337 -6.13153 0.31990 -5.99845 0.20813 1 338 -6.08564 0.30161 -5.92357 0.09035 1 339 -6.03459 0.25800 -5.82740 0.01718 1 340 -5.92873 0.09730 -5.80544 0.01128 No gap Forces in eV/Ang: 0 O -0.00015 -0.03972 -0.30954 1 O 0.00020 -0.01678 0.44643 2 O -0.46951 0.00183 -0.67837 3 O 0.46958 0.00189 -0.67834 4 O -0.00035 0.03001 0.00637 5 O -0.00064 -0.01589 0.14854 6 O 0.01377 -0.00330 -0.06180 7 O -0.01432 -0.00392 -0.06379 8 O -0.00158 0.03238 0.03786 9 O -0.00122 -0.02860 0.01352 10 O 0.00485 0.01179 -0.00643 11 O -0.00584 0.00792 -0.00749 12 O 0.00427 0.01140 -0.01732 13 O -0.01804 0.00285 -0.00047 14 O -0.00022 0.02600 -0.33849 15 O 0.00077 0.03145 0.41757 16 O -0.45875 -0.01131 -0.68013 17 O 0.45889 -0.01127 -0.68007 18 O 0.00297 0.00669 0.00704 19 O -0.00033 -0.13375 0.22920 20 O -0.04016 0.00852 -0.05498 21 O 0.03909 0.00847 -0.05758 22 O -0.01177 -0.02993 -0.03549 23 O 0.00430 0.02418 0.04803 24 O -0.00497 -0.00690 0.01260 25 O 0.00841 -0.00602 0.01158 26 O -0.00355 -0.00531 0.02132 27 O 0.00875 0.01746 0.01790 28 O -0.00798 0.01274 0.00686 29 O -0.00002 0.00486 -0.34145 30 O 0.00049 -0.01502 0.36166 31 O -0.47747 0.01213 -0.67560 32 O 0.47733 0.01212 -0.67551 33 O -0.00053 0.01176 -0.01039 34 O -0.00088 0.06620 0.59267 35 O -0.03146 -0.02994 -0.09023 36 O 0.03083 -0.02935 -0.09177 37 O -0.00254 0.06208 0.01420 38 O 0.00053 -0.00063 -0.00364 39 O 0.01195 -0.00417 -0.01409 40 O -0.00772 -0.00186 -0.01018 41 O -0.00705 0.01856 0.00358 42 O 0.00361 0.02218 0.00555 43 O 0.00009 0.00775 1.61946 44 O -0.00002 0.00306 1.60990 45 O 0.00008 -0.00009 1.65505 46 Ru 0.00006 -0.01433 1.64283 47 Ru -0.00022 0.01528 -2.54050 48 Ru -0.00057 -0.01082 0.37159 49 Ru 0.00122 0.03644 -0.42798 50 Ru 0.00078 -0.03425 -0.00606 51 Ru 0.00058 0.01054 0.00010 52 Ru -0.00336 -0.00308 -0.07612 53 Ru -0.00289 -0.02365 0.01410 54 Ru -0.00003 -0.00098 1.63090 55 Ru -0.00055 -0.01477 -2.49590 56 Ru -0.00245 -0.07881 0.43974 57 Ru 0.00138 0.09082 -0.36636 58 Ru -0.00153 0.02819 0.00903 59 Ru -0.00140 0.01343 0.00459 60 Ru 0.00045 0.00715 -0.04757 61 Ru -0.00001 0.01159 1.64126 62 Ru -0.00021 -0.00524 -2.51035 63 Ru -0.00183 0.05188 0.50887 64 Ru 0.00067 -0.11842 -0.25666 65 Ru 0.00013 0.00667 -0.00938 66 Ru -0.00072 -0.00445 0.00501 67 Ru -0.00585 0.03108 -0.00945 68 O -0.00597 -0.01421 0.04154 69 O 0.01467 0.01601 0.09444 70 Ni -0.00166 -0.00235 -0.00115 71 Ni -0.00004 0.00243 -0.01466 72 O 0.01492 0.01033 -0.00305 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197331 -0.016726 20.165777 ( 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 -0.002177 0.023356 23.358612 ( 0.0000, 0.0000, 0.0000) 9 O 3.198170 -0.020967 22.774943 ( 0.0000, 0.0000, 0.0000) 10 O 1.254374 1.523331 21.385010 ( 0.0000, 0.0000, 0.0000) 11 O 5.140086 1.522343 21.384375 ( 0.0000, 0.0000, 0.0000) 12 O 0.001245 0.091949 25.728406 ( 0.0000, 0.0000, 0.0000) 13 O 4.411547 1.618081 24.688032 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196690 3.103250 20.184002 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003927 2.958532 23.268699 ( 0.0000, 0.0000, 0.0000) 23 O 3.199015 3.114464 22.713115 ( 0.0000, 0.0000, 0.0000) 24 O 1.244141 4.650029 21.426109 ( 0.0000, 0.0000, 0.0000) 25 O 5.148808 4.649907 21.424992 ( 0.0000, 0.0000, 0.0000) 26 O -0.000646 3.120403 25.820633 ( 0.0000, 0.0000, 0.0000) 27 O 4.434182 4.696864 24.744993 ( 0.0000, 0.0000, 0.0000) 28 O 1.955606 4.695956 24.730750 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196795 6.219700 20.177608 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004578 6.271906 23.460620 ( 0.0000, 0.0000, 0.0000) 38 O 3.198412 6.214778 22.580982 ( 0.0000, 0.0000, 0.0000) 39 O 1.235960 7.750436 21.429308 ( 0.0000, 0.0000, 0.0000) 40 O 5.157694 7.750960 21.429046 ( 0.0000, 0.0000, 0.0000) 41 O 4.433025 7.774642 24.784304 ( 0.0000, 0.0000, 0.0000) 42 O 1.958645 7.773250 24.779501 ( 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 -0.000829 -0.023758 21.396052 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197119 1.537100 21.483373 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195922 -0.004308 24.943292 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002054 1.671831 24.667219 ( 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 -0.000720 3.079117 21.399265 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196943 4.628869 21.452997 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194126 3.207080 24.999295 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001331 6.192166 21.458084 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197023 7.801808 21.464212 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001709 7.856886 24.625106 ( 0.0000, 0.0000, 0.0000) 68 O 3.183086 3.074951 26.673498 ( 0.0000, 0.0000, 0.0000) 69 O 3.188594 0.115479 26.634648 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196107 6.217759 24.520645 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003080 4.645899 24.609176 ( 0.0000, 0.0000, 1.1000) 72 O 1.981002 1.619665 24.679085 ( 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 03:39:52 -2.45 +inf -518.846573 3 1 +1.1499 iter: 2 03:40:50 -2.03 -1.96 -539.272217 4 1 -0.0541 iter: 3 03:41:48 -2.26 -1.44 -516.770599 4 1 +1.9472 iter: 4 03:42:45 -3.09 -2.69 -516.764599 2 1 +2.1772 iter: 5 03:43:43 -3.53 -2.79 -516.754288 3 1 +2.4560 iter: 6 03:44:40 -3.75 -2.99 -516.779645 3 1 +2.8280 iter: 7 03:45:38 -3.80 -2.95 -516.776523 3 1 +2.9039 iter: 8 03:46:35 -4.25 -3.19 -516.775429 3 1 +2.9003 iter: 9 03:47:33 -4.46 -3.28 -516.775403 2 1 +2.8721 iter: 10 03:48:30 -4.68 -3.35 -516.775999 2 1 +2.8249 iter: 11 03:49:27 -5.20 -3.35 -516.775690 2 1 +2.8172 iter: 12 03:50:25 -5.32 -3.39 -516.774644 2 1 +2.8021 iter: 13 03:51:22 -5.09 -3.48 -516.774410 2 1 +2.7813 iter: 14 03:52:19 -5.10 -3.54 -516.775136 2 1 +2.7266 iter: 15 03:53:17 -5.31 -3.56 -516.777359 2 1 +2.7235 iter: 16 03:54:14 -5.29 -3.42 -516.774835 2 1 +2.7197 iter: 17 03:55:12 -5.16 -3.71 -516.774897 2 1 +2.7131 iter: 18 03:56:09 -5.51 -3.88 -516.774848 2 1 +2.7140 iter: 19 03:57:07 -5.90 -3.94 -516.774914 2 1 +2.7027 iter: 20 03:58:05 -6.15 -4.01 -516.775111 2 1 +2.7035 Converged after 20 iterations. Dipole moment: (-55.618305, -57.013447, -0.231674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.711563) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009176) 1 O ( 0.000000, 0.000000, 0.028521) 2 O ( 0.000000, 0.000000, -0.022698) 3 O ( 0.000000, 0.000000, -0.022703) 4 O ( 0.000000, 0.000000, -0.023520) 5 O ( 0.000000, 0.000000, 0.012339) 6 O ( 0.000000, 0.000000, -0.000174) 7 O ( 0.000000, 0.000000, -0.000212) 8 O ( 0.000000, 0.000000, -0.033567) 9 O ( 0.000000, 0.000000, -0.020878) 10 O ( 0.000000, 0.000000, -0.001108) 11 O ( 0.000000, 0.000000, -0.001194) 12 O ( 0.000000, 0.000000, 0.070209) 13 O ( 0.000000, 0.000000, 0.011930) 14 O ( 0.000000, 0.000000, -0.015552) 15 O ( 0.000000, 0.000000, 0.026127) 16 O ( 0.000000, 0.000000, -0.024609) 17 O ( 0.000000, 0.000000, -0.024605) 18 O ( 0.000000, 0.000000, -0.012248) 19 O ( 0.000000, 0.000000, 0.004361) 20 O ( 0.000000, 0.000000, -0.001104) 21 O ( 0.000000, 0.000000, -0.001119) 22 O ( 0.000000, 0.000000, -0.039580) 23 O ( 0.000000, 0.000000, -0.014509) 24 O ( 0.000000, 0.000000, 0.002771) 25 O ( 0.000000, 0.000000, 0.002649) 26 O ( 0.000000, 0.000000, 0.224636) 27 O ( 0.000000, 0.000000, 0.038014) 28 O ( 0.000000, 0.000000, 0.037544) 29 O ( 0.000000, 0.000000, -0.019454) 30 O ( 0.000000, 0.000000, 0.022405) 31 O ( 0.000000, 0.000000, -0.022603) 32 O ( 0.000000, 0.000000, -0.022616) 33 O ( 0.000000, 0.000000, -0.009253) 34 O ( 0.000000, 0.000000, 0.004374) 35 O ( 0.000000, 0.000000, -0.000135) 36 O ( 0.000000, 0.000000, -0.000152) 37 O ( 0.000000, 0.000000, 0.001136) 38 O ( 0.000000, 0.000000, 0.026636) 39 O ( 0.000000, 0.000000, -0.003548) 40 O ( 0.000000, 0.000000, -0.003590) 41 O ( 0.000000, 0.000000, 0.029438) 42 O ( 0.000000, 0.000000, 0.029615) 43 O ( 0.000000, 0.000000, 0.161140) 44 O ( 0.000000, 0.000000, 0.159733) 45 O ( 0.000000, 0.000000, 0.158105) 46 Ru ( 0.000000, 0.000000, -0.288689) 47 Ru ( 0.000000, 0.000000, 0.658216) 48 Ru ( 0.000000, 0.000000, -0.065842) 49 Ru ( 0.000000, 0.000000, 0.081529) 50 Ru ( 0.000000, 0.000000, -0.120526) 51 Ru ( 0.000000, 0.000000, -0.032067) 52 Ru ( 0.000000, 0.000000, -0.022984) 53 Ru ( 0.000000, 0.000000, 0.794123) 54 Ru ( 0.000000, 0.000000, -0.359499) 55 Ru ( 0.000000, 0.000000, 0.624334) 56 Ru ( 0.000000, 0.000000, -0.083155) 57 Ru ( 0.000000, 0.000000, 0.039754) 58 Ru ( 0.000000, 0.000000, -0.127277) 59 Ru ( 0.000000, 0.000000, -0.185906) 60 Ru ( 0.000000, 0.000000, -0.008811) 61 Ru ( 0.000000, 0.000000, -0.347682) 62 Ru ( 0.000000, 0.000000, 0.635710) 63 Ru ( 0.000000, 0.000000, -0.066076) 64 Ru ( 0.000000, 0.000000, 0.020806) 65 Ru ( 0.000000, 0.000000, 0.095161) 66 Ru ( 0.000000, 0.000000, -0.255586) 67 Ru ( 0.000000, 0.000000, -0.171366) 68 O ( 0.000000, 0.000000, -0.021699) 69 O ( 0.000000, 0.000000, -0.022295) 70 Ni ( 0.000000, 0.000000, 1.098520) 71 Ni ( 0.000000, 0.000000, -0.192934) 72 O ( 0.000000, 0.000000, 0.012215) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.067577 Potential: -541.340382 External: +0.000000 XC: -382.772210 Entropy (-ST): -0.314272 Local: +23.427041 -------------------------- Free energy: -516.932248 Extrapolated: -516.775111 Dipole-layer corrected work functions: 5.630239, 6.333117 eV Spin contamination: 3.087984 electrons Fermi level: -5.98168 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14491 0.32106 -5.95569 0.12431 0 338 -6.04847 0.26394 -5.92904 0.08623 0 339 -6.04651 0.26176 -5.86252 0.02816 0 340 -5.99679 0.19166 -5.84001 0.01852 1 337 -6.13883 0.31955 -6.00694 0.20790 1 338 -6.09495 0.30199 -5.93174 0.08973 1 339 -6.04673 0.26200 -5.83617 0.01722 1 340 -5.93479 0.09379 -5.81065 0.01055 No gap Forces in eV/Ang: 0 O -0.00016 -0.04190 -0.30240 1 O 0.00009 -0.01160 0.44451 2 O -0.46937 0.00045 -0.67444 3 O 0.46922 0.00047 -0.67441 4 O -0.00126 0.00836 -0.03199 5 O -0.00015 -0.03533 0.15470 6 O 0.01405 0.00271 -0.05630 7 O -0.01432 0.00244 -0.05722 8 O 0.00705 -0.08308 -0.02196 9 O -0.00301 0.05445 0.10780 10 O 0.13727 -0.05979 -0.00571 11 O -0.14170 -0.04994 -0.01337 12 O -0.00098 -0.05094 -0.05449 13 O -0.10282 -0.03109 -0.02158 14 O -0.00015 0.02749 -0.33111 15 O 0.00053 0.03071 0.40647 16 O -0.45986 -0.00960 -0.67701 17 O 0.45991 -0.00954 -0.67702 18 O 0.00435 -0.01242 -0.10630 19 O -0.00001 -0.10553 0.23320 20 O -0.03938 0.00584 -0.04962 21 O 0.03872 0.00579 -0.05087 22 O -0.00362 0.22901 -0.07782 23 O -0.00042 -0.07701 0.02524 24 O -0.11178 -0.04916 0.03371 25 O 0.13035 -0.05067 0.03170 26 O -0.00001 0.03250 -0.03039 27 O 0.10970 -0.02105 0.02934 28 O -0.11408 -0.04082 0.01018 29 O 0.00005 0.00479 -0.33634 30 O 0.00044 -0.01939 0.35718 31 O -0.48372 0.01130 -0.67393 32 O 0.48373 0.01133 -0.67387 33 O -0.00223 -0.04148 0.02264 34 O -0.00164 0.06000 0.58134 35 O -0.02994 -0.02393 -0.08655 36 O 0.02948 -0.02356 -0.08800 37 O 0.00374 -0.11194 -0.12603 38 O -0.00425 0.03086 -0.04970 39 O -0.07890 0.06751 -0.00116 40 O 0.08251 0.06408 -0.01202 41 O 0.11889 0.04601 -0.01068 42 O -0.10934 0.04868 -0.01601 43 O -0.00002 0.00853 1.62202 44 O -0.00002 0.00243 1.61948 45 O 0.00010 -0.00220 1.65587 46 Ru 0.00012 -0.01465 1.65773 47 Ru 0.00022 0.01327 -2.53455 48 Ru -0.00026 -0.00079 0.38579 49 Ru 0.00033 0.02833 -0.42782 50 Ru 0.00906 -0.11811 -0.01251 51 Ru 0.00045 0.06165 0.05036 52 Ru -0.01659 0.14364 0.13867 53 Ru 0.01225 -0.00147 0.10568 54 Ru -0.00002 -0.00090 1.64822 55 Ru -0.00039 -0.01047 -2.49411 56 Ru -0.00210 -0.07611 0.48721 57 Ru 0.00068 0.08690 -0.36650 58 Ru -0.00500 0.19858 0.04622 59 Ru -0.00589 0.04080 0.02069 60 Ru 0.00371 -0.01036 -0.00648 61 Ru -0.00002 0.01213 1.66249 62 Ru -0.00027 -0.00794 -2.51768 63 Ru -0.00159 0.05241 0.49280 64 Ru 0.00058 -0.10611 -0.25442 65 Ru 0.00109 -0.01730 0.08109 66 Ru -0.00188 -0.05631 -0.02086 67 Ru 0.00205 0.12690 0.10570 68 O 0.00228 0.00645 0.04056 69 O -0.00112 0.02993 -0.08588 70 Ni -0.00035 0.02072 0.02021 71 Ni 0.00265 0.05897 0.04131 72 O 0.08917 -0.05597 -0.02421 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197137 -0.020175 20.164347 ( 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 -0.001643 0.017016 23.356483 ( 0.0000, 0.0000, 0.0000) 9 O 3.198085 -0.014483 22.781290 ( 0.0000, 0.0000, 0.0000) 10 O 1.258309 1.521128 21.386191 ( 0.0000, 0.0000, 0.0000) 11 O 5.135669 1.520951 21.385399 ( 0.0000, 0.0000, 0.0000) 12 O -0.000030 0.090273 25.731299 ( 0.0000, 0.0000, 0.0000) 13 O 4.408922 1.617802 24.686428 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196367 3.101624 20.178850 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003134 2.974491 23.269037 ( 0.0000, 0.0000, 0.0000) 23 O 3.198074 3.109962 22.710070 ( 0.0000, 0.0000, 0.0000) 24 O 1.241240 4.648661 21.425425 ( 0.0000, 0.0000, 0.0000) 25 O 5.151814 4.648280 21.424220 ( 0.0000, 0.0000, 0.0000) 26 O -0.002013 3.126418 25.813955 ( 0.0000, 0.0000, 0.0000) 27 O 4.434927 4.696110 24.743799 ( 0.0000, 0.0000, 0.0000) 28 O 1.953775 4.693792 24.728808 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196499 6.216736 20.180089 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004769 6.261585 23.455680 ( 0.0000, 0.0000, 0.0000) 38 O 3.197852 6.215861 22.580127 ( 0.0000, 0.0000, 0.0000) 39 O 1.232283 7.752630 21.431647 ( 0.0000, 0.0000, 0.0000) 40 O 5.160519 7.752865 21.429884 ( 0.0000, 0.0000, 0.0000) 41 O 4.437182 7.777737 24.782938 ( 0.0000, 0.0000, 0.0000) 42 O 1.954776 7.774974 24.777755 ( 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 -0.000979 -0.024291 21.394960 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196832 1.536814 21.484121 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195378 0.000254 24.945127 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001932 1.671675 24.667361 ( 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 -0.000817 3.081819 21.399717 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196656 4.628374 21.452198 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193728 3.207155 25.001414 ( 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 -0.001524 6.191926 21.460349 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196592 7.802147 21.465142 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001357 7.858415 24.625973 ( 0.0000, 0.0000, 0.0000) 68 O 3.185517 3.079554 26.675737 ( 0.0000, 0.0000, 0.0000) 69 O 3.183548 0.117031 26.633415 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196065 6.220033 24.520380 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003504 4.645655 24.605275 ( 0.0000, 0.0000, 1.1000) 72 O 1.982364 1.618798 24.678525 ( 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 04:00:36 -2.60 +inf -518.426193 3 1 +1.5259 iter: 2 04:01:33 -2.13 -2.02 -535.259679 3 1 +0.2017 iter: 3 04:02:30 -2.38 -1.47 -516.770065 3 1 +2.3520 iter: 4 04:03:27 -3.17 -2.82 -516.781497 2 1 +2.4630 iter: 5 04:04:25 -3.55 -2.89 -516.781716 3 1 +2.7269 iter: 6 04:05:22 -3.80 -3.06 -516.778785 3 1 +2.9291 iter: 7 04:06:21 -4.26 -3.24 -516.781129 2 1 +2.9363 iter: 8 04:07:18 -4.47 -3.31 -516.782860 3 1 +2.9296 iter: 9 04:08:16 -4.62 -3.35 -516.783446 2 1 +2.8924 iter: 10 04:09:08 -4.82 -3.44 -516.784762 2 1 +2.8326 iter: 11 04:10:03 -4.86 -3.52 -516.785852 2 1 +2.7577 iter: 12 04:11:00 -5.55 -3.52 -516.786184 2 1 +2.7548 iter: 13 04:11:57 -5.66 -3.54 -516.785819 2 1 +2.7402 iter: 14 04:12:55 -5.13 -3.62 -516.785926 2 1 +2.7230 iter: 15 04:13:52 -5.49 -3.68 -516.785636 2 1 +2.7187 iter: 16 04:14:50 -5.68 -3.85 -516.785629 2 1 +2.7063 iter: 17 04:15:47 -5.77 -3.90 -516.785891 2 1 +2.6835 iter: 18 04:16:45 -6.34 -3.93 -516.785790 2 1 +2.6825 iter: 19 04:17:42 -6.11 -3.92 -516.785745 2 1 +2.6789 iter: 20 04:18:39 -5.93 -4.09 -516.785808 2 1 +2.6769 iter: 21 04:19:37 -6.28 -4.16 -516.786068 2 1 +2.6655 Converged after 21 iterations. Dipole moment: (-55.525058, -57.000522, -0.227148) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.670448) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009743) 1 O ( 0.000000, 0.000000, 0.028062) 2 O ( 0.000000, 0.000000, -0.023809) 3 O ( 0.000000, 0.000000, -0.023797) 4 O ( 0.000000, 0.000000, -0.024201) 5 O ( 0.000000, 0.000000, 0.012653) 6 O ( 0.000000, 0.000000, -0.000194) 7 O ( 0.000000, 0.000000, -0.000253) 8 O ( 0.000000, 0.000000, -0.033618) 9 O ( 0.000000, 0.000000, -0.020667) 10 O ( 0.000000, 0.000000, -0.001375) 11 O ( 0.000000, 0.000000, -0.001442) 12 O ( 0.000000, 0.000000, 0.083290) 13 O ( 0.000000, 0.000000, 0.012794) 14 O ( 0.000000, 0.000000, -0.015767) 15 O ( 0.000000, 0.000000, 0.025886) 16 O ( 0.000000, 0.000000, -0.025815) 17 O ( 0.000000, 0.000000, -0.025803) 18 O ( 0.000000, 0.000000, -0.012105) 19 O ( 0.000000, 0.000000, 0.004714) 20 O ( 0.000000, 0.000000, -0.001141) 21 O ( 0.000000, 0.000000, -0.001158) 22 O ( 0.000000, 0.000000, -0.048064) 23 O ( 0.000000, 0.000000, -0.014836) 24 O ( 0.000000, 0.000000, 0.002862) 25 O ( 0.000000, 0.000000, 0.002769) 26 O ( 0.000000, 0.000000, 0.224924) 27 O ( 0.000000, 0.000000, 0.037676) 28 O ( 0.000000, 0.000000, 0.037057) 29 O ( 0.000000, 0.000000, -0.020052) 30 O ( 0.000000, 0.000000, 0.022154) 31 O ( 0.000000, 0.000000, -0.023907) 32 O ( 0.000000, 0.000000, -0.023927) 33 O ( 0.000000, 0.000000, -0.009431) 34 O ( 0.000000, 0.000000, 0.005163) 35 O ( 0.000000, 0.000000, -0.000198) 36 O ( 0.000000, 0.000000, -0.000218) 37 O ( 0.000000, 0.000000, 0.002540) 38 O ( 0.000000, 0.000000, 0.026409) 39 O ( 0.000000, 0.000000, -0.004227) 40 O ( 0.000000, 0.000000, -0.004262) 41 O ( 0.000000, 0.000000, 0.030432) 42 O ( 0.000000, 0.000000, 0.030460) 43 O ( 0.000000, 0.000000, 0.162354) 44 O ( 0.000000, 0.000000, 0.161066) 45 O ( 0.000000, 0.000000, 0.159178) 46 Ru ( 0.000000, 0.000000, -0.306058) 47 Ru ( 0.000000, 0.000000, 0.663810) 48 Ru ( 0.000000, 0.000000, -0.066709) 49 Ru ( 0.000000, 0.000000, 0.086534) 50 Ru ( 0.000000, 0.000000, -0.130907) 51 Ru ( 0.000000, 0.000000, -0.037334) 52 Ru ( 0.000000, 0.000000, -0.028679) 53 Ru ( 0.000000, 0.000000, 0.853138) 54 Ru ( 0.000000, 0.000000, -0.375253) 55 Ru ( 0.000000, 0.000000, 0.630018) 56 Ru ( 0.000000, 0.000000, -0.084861) 57 Ru ( 0.000000, 0.000000, 0.042227) 58 Ru ( 0.000000, 0.000000, -0.134517) 59 Ru ( 0.000000, 0.000000, -0.182441) 60 Ru ( 0.000000, 0.000000, -0.005511) 61 Ru ( 0.000000, 0.000000, -0.365977) 62 Ru ( 0.000000, 0.000000, 0.639352) 63 Ru ( 0.000000, 0.000000, -0.066798) 64 Ru ( 0.000000, 0.000000, 0.023965) 65 Ru ( 0.000000, 0.000000, 0.096995) 66 Ru ( 0.000000, 0.000000, -0.262748) 67 Ru ( 0.000000, 0.000000, -0.158593) 68 O ( 0.000000, 0.000000, -0.020236) 69 O ( 0.000000, 0.000000, -0.025227) 70 Ni ( 0.000000, 0.000000, 1.108525) 71 Ni ( 0.000000, 0.000000, -0.260062) 72 O ( 0.000000, 0.000000, 0.013179) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +384.962466 Potential: -542.091469 External: +0.000000 XC: -382.935330 Entropy (-ST): -0.313311 Local: +23.434921 -------------------------- Free energy: -516.942723 Extrapolated: -516.786068 Dipole-layer corrected work functions: 5.629613, 6.318760 eV Spin contamination: 3.259534 electrons Fermi level: -5.97419 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14094 0.32187 -5.95153 0.12954 0 338 -6.04053 0.26344 -5.92087 0.08537 0 339 -6.03920 0.26196 -5.85544 0.02837 0 340 -5.99016 0.19306 -5.83269 0.01858 1 337 -6.13166 0.31963 -6.00140 0.21093 1 338 -6.08701 0.30173 -5.92522 0.09101 1 339 -6.03487 0.25698 -5.82873 0.01724 1 340 -5.92481 0.09047 -5.80470 0.01087 No gap Forces in eV/Ang: 0 O -0.00019 -0.03985 -0.30411 1 O 0.00015 -0.01452 0.44058 2 O -0.46566 0.00131 -0.67273 3 O 0.46568 0.00137 -0.67270 4 O -0.00151 0.00826 -0.00287 5 O -0.00053 -0.01767 0.15259 6 O 0.01567 -0.00338 -0.06203 7 O -0.01618 -0.00396 -0.06390 8 O 0.00095 -0.00583 0.00197 9 O -0.00272 0.01369 0.04844 10 O 0.03574 -0.01270 0.00699 11 O -0.03959 -0.01049 0.00549 12 O -0.00272 -0.00877 0.01108 13 O -0.03435 0.00606 -0.00293 14 O -0.00024 0.02480 -0.33020 15 O 0.00067 0.03155 0.40373 16 O -0.45659 -0.01064 -0.67474 17 O 0.45670 -0.01060 -0.67469 18 O 0.00160 0.00014 -0.03332 19 O 0.00019 -0.13241 0.23024 20 O -0.03692 0.00932 -0.05477 21 O 0.03593 0.00924 -0.05734 22 O -0.00974 0.05531 -0.05472 23 O 0.00115 -0.01367 0.01185 24 O -0.02402 -0.01951 0.00044 25 O 0.02977 -0.01993 -0.00088 26 O -0.00729 0.02445 -0.00504 27 O 0.02075 0.00892 0.01092 28 O -0.02353 -0.00981 -0.00001 29 O -0.00001 0.00595 -0.33695 30 O 0.00048 -0.01815 0.35787 31 O -0.48002 0.01182 -0.67136 32 O 0.47990 0.01182 -0.67127 33 O -0.00228 -0.01240 0.00934 34 O -0.00064 0.06584 0.58633 35 O -0.02896 -0.03024 -0.08687 36 O 0.02830 -0.02966 -0.08823 37 O -0.00395 -0.01798 -0.02995 38 O -0.00119 0.01249 -0.01300 39 O -0.01582 0.02307 -0.00525 40 O 0.01730 0.02248 -0.00771 41 O 0.01867 0.02387 -0.00557 42 O -0.01888 0.01596 -0.00676 43 O 0.00008 0.00369 1.62692 44 O -0.00000 0.00450 1.62352 45 O 0.00009 0.00232 1.65916 46 Ru 0.00008 -0.01474 1.65355 47 Ru -0.00014 0.01230 -2.53418 48 Ru -0.00042 -0.00868 0.37562 49 Ru 0.00108 0.03435 -0.42437 50 Ru -0.00146 0.00457 -0.00114 51 Ru 0.00307 0.01371 -0.01248 52 Ru 0.00649 -0.03198 -0.01257 53 Ru -0.00526 -0.01574 -0.00013 54 Ru -0.00001 -0.00089 1.64363 55 Ru -0.00052 -0.00725 -2.49165 56 Ru -0.00204 -0.07765 0.43931 57 Ru 0.00119 0.09183 -0.36990 58 Ru -0.00264 -0.02737 -0.00617 59 Ru 0.00242 0.00832 0.01836 60 Ru -0.00147 0.01461 -0.02340 61 Ru -0.00002 0.01205 1.65474 62 Ru -0.00023 -0.00949 -2.51702 63 Ru -0.00169 0.05406 0.51655 64 Ru 0.00074 -0.11621 -0.25694 65 Ru -0.00066 0.01331 -0.02150 66 Ru 0.00095 -0.00043 0.00978 67 Ru -0.00761 0.01053 -0.01488 68 O 0.00115 0.00348 0.03486 69 O -0.00388 0.01892 0.04595 70 Ni -0.00144 0.00767 0.00020 71 Ni -0.00097 0.01736 0.00156 72 O 0.02300 -0.00160 -0.00085 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.197050 -0.021090 20.163871 ( 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 -0.001476 0.015132 23.356400 ( 0.0000, 0.0000, 0.0000) 9 O 3.198033 -0.012488 22.783627 ( 0.0000, 0.0000, 0.0000) 10 O 1.259752 1.520451 21.386513 ( 0.0000, 0.0000, 0.0000) 11 O 5.134047 1.520579 21.385707 ( 0.0000, 0.0000, 0.0000) 12 O -0.000544 0.089632 25.732110 ( 0.0000, 0.0000, 0.0000) 13 O 4.407820 1.617568 24.685942 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196277 3.101070 20.177234 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002948 2.979261 23.268425 ( 0.0000, 0.0000, 0.0000) 23 O 3.197777 3.108581 22.709022 ( 0.0000, 0.0000, 0.0000) 24 O 1.240294 4.648105 21.425050 ( 0.0000, 0.0000, 0.0000) 25 O 5.152832 4.647604 21.423837 ( 0.0000, 0.0000, 0.0000) 26 O -0.002535 3.128476 25.811688 ( 0.0000, 0.0000, 0.0000) 27 O 4.434932 4.696180 24.743460 ( 0.0000, 0.0000, 0.0000) 28 O 1.953333 4.693198 24.727966 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196385 6.215706 20.181016 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004892 6.257870 23.454325 ( 0.0000, 0.0000, 0.0000) 38 O 3.197677 6.216345 22.579848 ( 0.0000, 0.0000, 0.0000) 39 O 1.231123 7.753282 21.432453 ( 0.0000, 0.0000, 0.0000) 40 O 5.161378 7.753417 21.430170 ( 0.0000, 0.0000, 0.0000) 41 O 4.438450 7.779040 24.782343 ( 0.0000, 0.0000, 0.0000) 42 O 1.953494 7.775767 24.777038 ( 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 -0.001082 -0.024073 21.394557 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196798 1.536714 21.483718 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195512 0.000517 24.945277 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002041 1.671448 24.667308 ( 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 -0.000886 3.081652 21.399369 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196635 4.628053 21.452198 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193453 3.207196 25.001873 ( 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 -0.001603 6.192136 21.460485 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196480 7.802276 21.465628 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001381 7.858470 24.625443 ( 0.0000, 0.0000, 0.0000) 68 O 3.186311 3.081112 26.676564 ( 0.0000, 0.0000, 0.0000) 69 O 3.181870 0.117661 26.633492 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196047 6.220856 24.520313 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003679 4.645321 24.603780 ( 0.0000, 0.0000, 1.1000) 72 O 1.982889 1.618587 24.678402 ( 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 04:22:08 -3.49 +inf -517.103146 3 1 +2.2797 iter: 2 04:23:05 -2.89 -2.38 -519.515267 3 1 +2.6773 iter: 3 04:24:02 -3.09 -1.82 -516.788436 3 1 +2.6057 iter: 4 04:25:00 -3.93 -3.21 -516.788856 2 1 +2.6516 iter: 5 04:25:58 -4.32 -3.30 -516.787717 2 1 +2.7162 iter: 6 04:26:55 -4.68 -3.51 -516.786151 3 1 +2.7310 iter: 7 04:27:52 -5.30 -3.72 -516.786287 2 1 +2.7222 iter: 8 04:28:50 -5.50 -3.78 -516.786438 2 1 +2.7144 iter: 9 04:29:47 -5.81 -3.77 -516.786382 2 1 +2.7108 iter: 10 04:30:45 -6.05 -3.91 -516.786471 2 1 +2.7034 iter: 11 04:31:42 -6.08 -3.97 -516.786632 2 1 +2.6876 iter: 12 04:32:40 -6.15 -4.06 -516.786572 2 1 +2.6836 Converged after 12 iterations. Dipole moment: (-55.458919, -56.967305, -0.227912) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.694380) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009721) 1 O ( 0.000000, 0.000000, 0.028033) 2 O ( 0.000000, 0.000000, -0.023280) 3 O ( 0.000000, 0.000000, -0.023261) 4 O ( 0.000000, 0.000000, -0.024282) 5 O ( 0.000000, 0.000000, 0.012578) 6 O ( 0.000000, 0.000000, -0.000162) 7 O ( 0.000000, 0.000000, -0.000228) 8 O ( 0.000000, 0.000000, -0.033619) 9 O ( 0.000000, 0.000000, -0.020606) 10 O ( 0.000000, 0.000000, -0.001391) 11 O ( 0.000000, 0.000000, -0.001451) 12 O ( 0.000000, 0.000000, 0.086981) 13 O ( 0.000000, 0.000000, 0.012952) 14 O ( 0.000000, 0.000000, -0.015558) 15 O ( 0.000000, 0.000000, 0.026025) 16 O ( 0.000000, 0.000000, -0.025201) 17 O ( 0.000000, 0.000000, -0.025185) 18 O ( 0.000000, 0.000000, -0.012088) 19 O ( 0.000000, 0.000000, 0.004677) 20 O ( 0.000000, 0.000000, -0.001110) 21 O ( 0.000000, 0.000000, -0.001127) 22 O ( 0.000000, 0.000000, -0.049855) 23 O ( 0.000000, 0.000000, -0.014796) 24 O ( 0.000000, 0.000000, 0.002863) 25 O ( 0.000000, 0.000000, 0.002780) 26 O ( 0.000000, 0.000000, 0.225216) 27 O ( 0.000000, 0.000000, 0.037535) 28 O ( 0.000000, 0.000000, 0.036857) 29 O ( 0.000000, 0.000000, -0.019913) 30 O ( 0.000000, 0.000000, 0.022045) 31 O ( 0.000000, 0.000000, -0.023371) 32 O ( 0.000000, 0.000000, -0.023394) 33 O ( 0.000000, 0.000000, -0.009459) 34 O ( 0.000000, 0.000000, 0.005143) 35 O ( 0.000000, 0.000000, -0.000162) 36 O ( 0.000000, 0.000000, -0.000182) 37 O ( 0.000000, 0.000000, 0.003259) 38 O ( 0.000000, 0.000000, 0.026043) 39 O ( 0.000000, 0.000000, -0.004315) 40 O ( 0.000000, 0.000000, -0.004345) 41 O ( 0.000000, 0.000000, 0.030566) 42 O ( 0.000000, 0.000000, 0.030545) 43 O ( 0.000000, 0.000000, 0.162167) 44 O ( 0.000000, 0.000000, 0.161060) 45 O ( 0.000000, 0.000000, 0.158580) 46 Ru ( 0.000000, 0.000000, -0.301335) 47 Ru ( 0.000000, 0.000000, 0.668420) 48 Ru ( 0.000000, 0.000000, -0.066316) 49 Ru ( 0.000000, 0.000000, 0.085027) 50 Ru ( 0.000000, 0.000000, -0.130623) 51 Ru ( 0.000000, 0.000000, -0.036817) 52 Ru ( 0.000000, 0.000000, -0.029233) 53 Ru ( 0.000000, 0.000000, 0.864163) 54 Ru ( 0.000000, 0.000000, -0.367043) 55 Ru ( 0.000000, 0.000000, 0.629460) 56 Ru ( 0.000000, 0.000000, -0.084387) 57 Ru ( 0.000000, 0.000000, 0.041999) 58 Ru ( 0.000000, 0.000000, -0.132442) 59 Ru ( 0.000000, 0.000000, -0.183284) 60 Ru ( 0.000000, 0.000000, -0.004443) 61 Ru ( 0.000000, 0.000000, -0.360186) 62 Ru ( 0.000000, 0.000000, 0.633062) 63 Ru ( 0.000000, 0.000000, -0.066154) 64 Ru ( 0.000000, 0.000000, 0.023534) 65 Ru ( 0.000000, 0.000000, 0.097266) 66 Ru ( 0.000000, 0.000000, -0.263821) 67 Ru ( 0.000000, 0.000000, -0.154181) 68 O ( 0.000000, 0.000000, -0.019395) 69 O ( 0.000000, 0.000000, -0.025315) 70 Ni ( 0.000000, 0.000000, 1.112181) 71 Ni ( 0.000000, 0.000000, -0.282151) 72 O ( 0.000000, 0.000000, 0.013380) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.135422 Potential: -542.261751 External: +0.000000 XC: -382.941000 Entropy (-ST): -0.313915 Local: +23.437715 -------------------------- Free energy: -516.943530 Extrapolated: -516.786572 Dipole-layer corrected work functions: 5.628666, 6.320132 eV Spin contamination: 3.253881 electrons Fermi level: -5.97440 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14190 0.32204 -5.95062 0.12776 0 338 -6.04126 0.26401 -5.92079 0.08500 0 339 -6.03998 0.26260 -5.85584 0.02847 0 340 -5.99071 0.19361 -5.83342 0.01876 1 337 -6.13131 0.31948 -6.00124 0.21035 1 338 -6.08773 0.30202 -5.92515 0.09063 1 339 -6.03337 0.25495 -5.83004 0.01760 1 340 -5.92904 0.09586 -5.80555 0.01101 No gap Forces in eV/Ang: 0 O -0.00025 -0.03966 -0.30346 1 O 0.00019 -0.01582 0.44457 2 O -0.46907 0.00162 -0.67098 3 O 0.46914 0.00167 -0.67096 4 O -0.00192 -0.00736 -0.01212 5 O -0.00080 -0.01568 0.15794 6 O 0.01622 -0.00350 -0.05974 7 O -0.01678 -0.00404 -0.06187 8 O 0.00065 -0.04938 0.01790 9 O -0.00550 0.05604 0.07473 10 O 0.05650 -0.02440 0.00944 11 O -0.06097 -0.01795 0.00799 12 O -0.00560 -0.01095 0.00060 13 O -0.03962 -0.00715 -0.00585 14 O -0.00034 0.02472 -0.32927 15 O 0.00072 0.03247 0.40784 16 O -0.45900 -0.01060 -0.67235 17 O 0.45914 -0.01056 -0.67229 18 O -0.00026 -0.00983 -0.05599 19 O 0.00001 -0.13796 0.22802 20 O -0.03776 0.00923 -0.05219 21 O 0.03669 0.00911 -0.05486 22 O -0.00736 0.17347 -0.02986 23 O -0.00127 -0.03384 -0.01824 24 O -0.03482 -0.02832 0.00106 25 O 0.04099 -0.03020 -0.00073 26 O -0.01494 0.05984 -0.04728 27 O 0.04303 -0.00647 0.01140 28 O -0.04667 -0.04320 -0.00330 29 O 0.00000 0.00613 -0.33311 30 O 0.00052 -0.01737 0.36677 31 O -0.47851 0.01162 -0.66873 32 O 0.47837 0.01161 -0.66863 33 O -0.00229 -0.02075 0.02359 34 O -0.00064 0.06878 0.57912 35 O -0.03043 -0.02977 -0.08525 36 O 0.02978 -0.02922 -0.08714 37 O -0.00599 -0.09643 -0.06167 38 O -0.00275 0.02495 -0.00980 39 O -0.03320 0.02879 0.00788 40 O 0.03055 0.02608 0.00087 41 O 0.04791 0.03989 0.00307 42 O -0.05074 0.01625 -0.00070 43 O 0.00009 0.00318 1.61398 44 O 0.00002 0.00487 1.60889 45 O 0.00010 0.00279 1.64937 46 Ru 0.00007 -0.01639 1.65058 47 Ru -0.00027 0.01174 -2.52769 48 Ru -0.00073 -0.01517 0.38175 49 Ru 0.00144 0.03604 -0.42237 50 Ru 0.00363 -0.03895 0.00723 51 Ru -0.00006 0.01371 0.03996 52 Ru -0.00508 0.01648 -0.02730 53 Ru -0.00140 -0.00678 0.03306 54 Ru -0.00000 -0.00018 1.64008 55 Ru -0.00055 -0.00741 -2.48291 56 Ru -0.00246 -0.07725 0.45118 57 Ru 0.00147 0.09329 -0.35757 58 Ru -0.00062 0.05293 0.00465 59 Ru -0.00209 0.02224 0.00362 60 Ru 0.00161 0.00062 -0.01747 61 Ru -0.00001 0.01289 1.65025 62 Ru -0.00022 -0.00894 -2.50635 63 Ru -0.00199 0.05069 0.51709 64 Ru 0.00061 -0.11938 -0.24912 65 Ru 0.00098 -0.02345 0.00167 66 Ru -0.00035 -0.00591 -0.00327 67 Ru -0.00442 0.04735 0.01654 68 O 0.01293 0.02191 0.03353 69 O -0.02001 0.01653 0.04785 70 Ni -0.00287 -0.00239 -0.00217 71 Ni -0.00242 -0.01171 -0.01921 72 O 0.02048 -0.00579 -0.00031 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru 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 3.196947 -0.022591 20.163270 ( 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 0.012233 23.356529 ( 0.0000, 0.0000, 0.0000) 9 O 3.197888 -0.009483 22.786915 ( 0.0000, 0.0000, 0.0000) 10 O 1.261925 1.519254 21.386868 ( 0.0000, 0.0000, 0.0000) 11 O 5.131661 1.519804 21.386027 ( 0.0000, 0.0000, 0.0000) 12 O -0.001004 0.089104 25.732796 ( 0.0000, 0.0000, 0.0000) 13 O 4.406369 1.617118 24.685518 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196184 3.100514 20.174475 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002828 2.987302 23.267932 ( 0.0000, 0.0000, 0.0000) 23 O 3.197467 3.106595 22.707399 ( 0.0000, 0.0000, 0.0000) 24 O 1.238959 4.647154 21.424805 ( 0.0000, 0.0000, 0.0000) 25 O 5.154325 4.646515 21.423564 ( 0.0000, 0.0000, 0.0000) 26 O -0.003187 3.131333 25.808810 ( 0.0000, 0.0000, 0.0000) 27 O 4.435564 4.695680 24.743208 ( 0.0000, 0.0000, 0.0000) 28 O 1.952261 4.691698 24.727202 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196255 6.214224 20.182420 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005064 6.252296 23.451983 ( 0.0000, 0.0000, 0.0000) 38 O 3.197485 6.217127 22.579752 ( 0.0000, 0.0000, 0.0000) 39 O 1.229505 7.754253 21.433415 ( 0.0000, 0.0000, 0.0000) 40 O 5.162632 7.754238 21.430561 ( 0.0000, 0.0000, 0.0000) 41 O 4.440571 7.780605 24.781806 ( 0.0000, 0.0000, 0.0000) 42 O 1.951455 7.776539 24.776349 ( 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 -0.001032 -0.024717 21.394775 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196709 1.536739 21.484802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195307 0.001779 24.945084 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002023 1.671377 24.667695 ( 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 -0.000876 3.082857 21.399327 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196530 4.628302 21.452040 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193339 3.206954 25.002348 ( 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 -0.001603 6.191443 21.460933 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196374 7.802399 21.465803 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001344 7.859499 24.625564 ( 0.0000, 0.0000, 0.0000) 68 O 3.187287 3.082788 26.677492 ( 0.0000, 0.0000, 0.0000) 69 O 3.180010 0.118107 26.634115 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.195980 6.221241 24.520066 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003836 4.644557 24.602409 ( 0.0000, 0.0000, 1.1000) 72 O 1.983586 1.618098 24.678378 ( 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 04:35:12 -3.26 +inf -517.062829 3 1 +2.8818 iter: 2 04:36:09 -2.89 -2.38 -519.025248 3 1 +1.4095 iter: 3 04:37:06 -3.11 -1.95 -516.788372 2 1 +2.7389 iter: 4 04:38:04 -3.94 -3.24 -516.787396 2 1 +2.7277 iter: 5 04:39:01 -4.27 -3.37 -516.786151 2 1 +2.7127 iter: 6 04:39:59 -4.86 -3.53 -516.787637 2 1 +2.6779 iter: 7 04:40:53 -5.06 -3.39 -516.785615 2 1 +2.6956 iter: 8 04:41:46 -5.56 -3.65 -516.785378 2 1 +2.6829 iter: 9 04:42:42 -5.53 -3.77 -516.785461 2 1 +2.6652 iter: 10 04:43:39 -5.66 -3.84 -516.785517 2 1 +2.6559 iter: 11 04:44:37 -6.24 -3.87 -516.785785 2 1 +2.6609 iter: 12 04:45:34 -6.24 -3.81 -516.785557 2 1 +2.6580 iter: 13 04:46:32 -6.41 -3.95 -516.785606 2 1 +2.6579 iter: 14 04:47:29 -6.10 -3.99 -516.785668 2 1 +2.6560 iter: 15 04:48:26 -6.03 -4.10 -516.785764 2 1 +2.6590 Converged after 15 iterations. Dipole moment: (-55.401436, -56.885350, -0.224492) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.656702) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010019) 1 O ( 0.000000, 0.000000, 0.027954) 2 O ( 0.000000, 0.000000, -0.024263) 3 O ( 0.000000, 0.000000, -0.024238) 4 O ( 0.000000, 0.000000, -0.024871) 5 O ( 0.000000, 0.000000, 0.012917) 6 O ( 0.000000, 0.000000, -0.000172) 7 O ( 0.000000, 0.000000, -0.000243) 8 O ( 0.000000, 0.000000, -0.033943) 9 O ( 0.000000, 0.000000, -0.020340) 10 O ( 0.000000, 0.000000, -0.001719) 11 O ( 0.000000, 0.000000, -0.001773) 12 O ( 0.000000, 0.000000, 0.091455) 13 O ( 0.000000, 0.000000, 0.013321) 14 O ( 0.000000, 0.000000, -0.016100) 15 O ( 0.000000, 0.000000, 0.025861) 16 O ( 0.000000, 0.000000, -0.026207) 17 O ( 0.000000, 0.000000, -0.026190) 18 O ( 0.000000, 0.000000, -0.012164) 19 O ( 0.000000, 0.000000, 0.004962) 20 O ( 0.000000, 0.000000, -0.001154) 21 O ( 0.000000, 0.000000, -0.001169) 22 O ( 0.000000, 0.000000, -0.052145) 23 O ( 0.000000, 0.000000, -0.014942) 24 O ( 0.000000, 0.000000, 0.002735) 25 O ( 0.000000, 0.000000, 0.002660) 26 O ( 0.000000, 0.000000, 0.226127) 27 O ( 0.000000, 0.000000, 0.037911) 28 O ( 0.000000, 0.000000, 0.037135) 29 O ( 0.000000, 0.000000, -0.020342) 30 O ( 0.000000, 0.000000, 0.022168) 31 O ( 0.000000, 0.000000, -0.024210) 32 O ( 0.000000, 0.000000, -0.024237) 33 O ( 0.000000, 0.000000, -0.009573) 34 O ( 0.000000, 0.000000, 0.005463) 35 O ( 0.000000, 0.000000, -0.000220) 36 O ( 0.000000, 0.000000, -0.000238) 37 O ( 0.000000, 0.000000, 0.003359) 38 O ( 0.000000, 0.000000, 0.025842) 39 O ( 0.000000, 0.000000, -0.004729) 40 O ( 0.000000, 0.000000, -0.004761) 41 O ( 0.000000, 0.000000, 0.031105) 42 O ( 0.000000, 0.000000, 0.031034) 43 O ( 0.000000, 0.000000, 0.162726) 44 O ( 0.000000, 0.000000, 0.161292) 45 O ( 0.000000, 0.000000, 0.159431) 46 Ru ( 0.000000, 0.000000, -0.310910) 47 Ru ( 0.000000, 0.000000, 0.668139) 48 Ru ( 0.000000, 0.000000, -0.067549) 49 Ru ( 0.000000, 0.000000, 0.088625) 50 Ru ( 0.000000, 0.000000, -0.137079) 51 Ru ( 0.000000, 0.000000, -0.041408) 52 Ru ( 0.000000, 0.000000, -0.032582) 53 Ru ( 0.000000, 0.000000, 0.885368) 54 Ru ( 0.000000, 0.000000, -0.380495) 55 Ru ( 0.000000, 0.000000, 0.633136) 56 Ru ( 0.000000, 0.000000, -0.085618) 57 Ru ( 0.000000, 0.000000, 0.043103) 58 Ru ( 0.000000, 0.000000, -0.137075) 59 Ru ( 0.000000, 0.000000, -0.182018) 60 Ru ( 0.000000, 0.000000, -0.005279) 61 Ru ( 0.000000, 0.000000, -0.371246) 62 Ru ( 0.000000, 0.000000, 0.639113) 63 Ru ( 0.000000, 0.000000, -0.067787) 64 Ru ( 0.000000, 0.000000, 0.025327) 65 Ru ( 0.000000, 0.000000, 0.095268) 66 Ru ( 0.000000, 0.000000, -0.266854) 67 Ru ( 0.000000, 0.000000, -0.153230) 68 O ( 0.000000, 0.000000, -0.020181) 69 O ( 0.000000, 0.000000, -0.027439) 70 Ni ( 0.000000, 0.000000, 1.117813) 71 Ni ( 0.000000, 0.000000, -0.293877) 72 O ( 0.000000, 0.000000, 0.013814) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.141628 Potential: -542.236099 External: +0.000000 XC: -382.977529 Entropy (-ST): -0.313393 Local: +23.442934 -------------------------- Free energy: -516.942461 Extrapolated: -516.785764 Dipole-layer corrected work functions: 5.632781, 6.313871 eV Spin contamination: 3.346764 electrons Fermi level: -5.97333 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14266 0.32243 -5.95035 0.12903 0 338 -6.04136 0.26529 -5.92059 0.08610 0 339 -6.03867 0.26232 -5.85390 0.02802 0 340 -5.98871 0.19211 -5.83146 0.01845 1 337 -6.13154 0.31982 -6.00082 0.21136 1 338 -6.08539 0.30130 -5.92496 0.09180 1 339 -6.03104 0.25343 -5.82692 0.01693 1 340 -5.92272 0.08885 -5.80583 0.01130 No gap Forces in eV/Ang: 0 O -0.00020 -0.03935 -0.30864 1 O 0.00027 -0.00957 0.44264 2 O -0.46847 0.00172 -0.67487 3 O 0.46861 0.00178 -0.67485 4 O -0.00048 -0.00752 0.00035 5 O -0.00083 -0.01163 0.14943 6 O 0.01644 -0.00621 -0.06612 7 O -0.01706 -0.00681 -0.06853 8 O -0.00261 0.01402 -0.00047 9 O -0.00279 0.02643 0.01791 10 O -0.00923 0.00050 0.01284 11 O 0.01159 -0.00272 0.01179 12 O -0.00051 0.01233 0.00931 13 O 0.00767 0.01878 0.00665 14 O -0.00026 0.02288 -0.33257 15 O 0.00074 0.03002 0.40449 16 O -0.45919 -0.01060 -0.67654 17 O 0.45936 -0.01056 -0.67647 18 O -0.00008 0.01351 -0.00974 19 O 0.00026 -0.15012 0.21828 20 O -0.03690 0.01087 -0.05902 21 O 0.03570 0.01068 -0.06210 22 O -0.01484 0.01139 0.00824 23 O 0.00216 0.00206 -0.00056 24 O 0.01051 -0.00574 -0.00749 25 O -0.01165 -0.00319 -0.00924 26 O -0.00790 0.03427 -0.00848 27 O 0.00423 -0.00670 0.01002 28 O 0.00209 -0.02472 0.00350 29 O 0.00002 0.00627 -0.33806 30 O 0.00054 -0.02166 0.36685 31 O -0.48142 0.01161 -0.67314 32 O 0.48121 0.01158 -0.67304 33 O 0.00042 0.00934 -0.00154 34 O -0.00021 0.06902 0.57458 35 O -0.02977 -0.03227 -0.08916 36 O 0.02907 -0.03164 -0.09106 37 O 0.00097 0.01568 -0.03052 38 O -0.00062 0.00045 0.00393 39 O 0.01352 0.00488 -0.00524 40 O -0.00907 0.00510 -0.00115 41 O -0.00551 0.00657 0.01143 42 O -0.00421 -0.00828 0.00833 43 O 0.00014 0.00639 1.61692 44 O 0.00002 0.00453 1.61543 45 O 0.00008 0.00077 1.64853 46 Ru 0.00007 -0.01966 1.64986 47 Ru -0.00041 0.01034 -2.54065 48 Ru -0.00096 -0.01710 0.37104 49 Ru 0.00143 0.03854 -0.43001 50 Ru -0.00514 0.01457 -0.00642 51 Ru 0.00086 -0.01298 -0.00819 52 Ru -0.00166 -0.02090 -0.02473 53 Ru -0.01080 0.00174 -0.04391 54 Ru 0.00000 0.00086 1.63728 55 Ru -0.00058 -0.00496 -2.49795 56 Ru -0.00241 -0.07865 0.42541 57 Ru 0.00157 0.09570 -0.37423 58 Ru -0.00118 -0.02908 -0.01415 59 Ru 0.00204 -0.00921 -0.01337 60 Ru -0.00223 0.00702 -0.00189 61 Ru 0.00001 0.01518 1.64780 62 Ru -0.00019 -0.00989 -2.52262 63 Ru -0.00211 0.04940 0.51542 64 Ru 0.00045 -0.12299 -0.26140 65 Ru -0.00198 0.00360 -0.02080 66 Ru -0.00071 0.01675 0.01023 67 Ru -0.00694 -0.03479 -0.02839 68 O 0.00792 0.01677 0.00230 69 O 0.00165 -0.00292 0.02734 70 Ni -0.00347 -0.00191 -0.00774 71 Ni -0.00429 -0.01743 -0.03172 72 O -0.01444 0.01698 0.00981 Writing to Ni-BC12-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 20.001 20.000 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 670.935 670.935 1.0% | Hamiltonian: 27.327 0.018 0.0% | Atomic: 3.148 0.025 0.0% | XC Correction: 3.123 3.123 0.0% | Calculate atomic Hamiltonians: 0.369 0.369 0.0% | Communicate: 10.160 10.160 0.0% | Hartree integrate/restrict: 0.165 0.165 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 5.286 2.447 0.0% | Communicate bwd 0: 0.488 0.488 0.0% | Communicate bwd 1: 0.510 0.510 0.0% | Communicate fwd 0: 0.437 0.437 0.0% | Communicate fwd 1: 0.541 0.541 0.0% | fft: 0.415 0.415 0.0% | fft2: 0.448 0.448 0.0% | XC 3D grid: 8.159 8.159 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 10.322 0.645 0.0% | LCAO eigensolver: 2.402 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.691 1.691 0.0% | Orbital Layouts: 0.702 0.702 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.238 6.238 0.0% | Set positions (LCAO WFS): 1.037 0.836 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.086 0.086 0.0% | mktci: 0.112 0.112 0.0% | Redistribute: 0.031 0.031 0.0% | SCF-cycle: 65036.596 406.514 0.6% | Davidson: 63453.991 9855.362 14.4% |-----| Apply hamiltonian: 1126.533 1126.533 1.6% || Subspace diag: 10287.469 0.454 0.0% | calc_h_matrix: 3582.718 2512.365 3.7% || Apply hamiltonian: 1070.353 1070.353 1.6% || diagonalize: 388.297 388.297 0.6% | rotate_psi: 6316.001 6316.001 9.2% |---| calc. matrices: 25778.147 17783.777 26.0% |---------| Apply hamiltonian: 7994.370 7994.370 11.7% |----| diagonalize: 3980.913 3980.913 5.8% |-| rotate_psi: 12425.567 12425.567 18.1% |------| Density: 154.939 0.025 0.0% | Atomic density matrices: 17.108 17.108 0.0% | Mix: 7.572 7.572 0.0% | Multipole moments: 0.594 0.594 0.0% | Pseudo density: 129.641 129.611 0.2% | Symmetrize density: 0.030 0.030 0.0% | Hamiltonian: 751.693 0.503 0.0% | Atomic: 85.879 0.722 0.0% | XC Correction: 85.157 85.157 0.1% | Calculate atomic Hamiltonians: 10.156 10.156 0.0% | Communicate: 277.744 277.744 0.4% | Hartree integrate/restrict: 4.609 4.609 0.0% | Poisson: 147.296 68.430 0.1% | Communicate bwd 0: 13.538 13.538 0.0% | Communicate bwd 1: 14.208 14.208 0.0% | Communicate fwd 0: 12.032 12.032 0.0% | Communicate fwd 1: 14.885 14.885 0.0% | fft: 11.544 11.544 0.0% | fft2: 12.659 12.659 0.0% | XC 3D grid: 224.905 224.905 0.3% | vbar: 0.601 0.601 0.0% | Orthonormalize: 269.459 0.021 0.0% | calc_s_matrix: 43.125 43.125 0.1% | inverse-cholesky: 114.488 114.488 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 111.821 111.821 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2711.387 2711.387 4.0% |-| ------------------------------------------------------------------- Total: 68476.600 100.0% Memory usage: 724.46 MiB Date: Fri Oct 7 04:48:45 2022