___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node502.cluster Date: Fri Oct 7 07:40:42 2022 Arch: x86_64 Pid: 43699 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: -2812540.840561 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 91.58 MiB Calculator: 433.36 MiB Density: 13.20 MiB Arrays: 4.20 MiB Localized functions: 7.84 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: 505 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 O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O 4.406521 1.553516 24.660230 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196877 3.102583 20.166013 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 22 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 23 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 24 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 25 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 26 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 27 O 1.977059 4.694353 24.568590 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196954 6.216629 20.178554 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 37 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 38 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 39 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 40 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 41 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 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 -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 67 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 68 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:41:57 +0.74 +inf -645.419014 3 1 +0.2061 iter: 2 07:42:52 -0.29 -1.00 -623.181540 36 1 +0.2512 iter: 3 07:43:46 -0.45 -1.02 -702.150177 37 1 +0.5892 iter: 4 07:44:41 -0.68 -0.96 -573.401577 38 1 +0.2993 iter: 5 07:45:35 -0.77 -1.11 -552.582110 35 1 +0.2724 iter: 6 07:46:29 -0.87 -1.20 -556.982393 37 1 +0.6015 iter: 7 07:47:24 -0.82 -1.21 -651.257895 36 1 +0.0071 iter: 8 07:48:19 -1.03 -1.09 -541.037167 34 1 +0.0809 iter: 9 07:49:15 -1.03 -1.27 -523.723533 4 1 +0.0759 iter: 10 07:50:10 -1.55 -1.37 -519.430029 4 1 +0.0775 iter: 11 07:51:05 -1.98 -1.42 -518.297400 3 1 +0.1040 iter: 12 07:51:59 -1.72 -1.44 -532.683712 3 1 +0.0613 iter: 13 07:52:54 -1.78 -1.33 -515.751818 4 1 +0.0775 iter: 14 07:53:48 -2.53 -1.49 -514.169717 4 1 +0.0561 iter: 15 07:54:42 -2.57 -1.52 -512.982003 3 1 +0.0571 iter: 16 07:55:37 -2.34 -1.55 -511.852699 4 1 +0.0689 iter: 17 07:56:32 -2.70 -1.61 -512.796018 3 1 +0.0773 iter: 18 07:57:28 -2.30 -1.59 -512.362633 3 1 +0.0830 iter: 19 07:58:23 -2.87 -1.66 -511.598250 4 1 +0.0895 iter: 20 07:59:18 -2.64 -1.70 -511.704302 4 1 +0.1231 iter: 21 08:00:13 -2.51 -1.80 -512.508394 4 1 +0.1007 iter: 22 08:01:07 -2.72 -1.81 -512.066685 4 1 +0.1408 iter: 23 08:02:01 -2.79 -1.90 -511.899804 4 1 +0.1281 iter: 24 08:02:55 -2.74 -2.09 -511.990414 4 1 +0.1637 iter: 25 08:03:50 -2.86 -2.18 -512.170576 4 1 +0.0972 iter: 26 08:04:45 -3.22 -2.12 -512.125090 3 1 +0.1235 iter: 27 08:05:40 -3.32 -2.16 -511.952337 3 1 +0.1274 iter: 28 08:06:35 -3.06 -2.20 -511.872355 3 1 +0.1610 iter: 29 08:07:30 -3.17 -2.21 -511.852172 3 1 +0.0577 iter: 30 08:08:25 -3.66 -2.20 -511.928792 3 1 +0.0613 iter: 31 08:09:20 -3.57 -2.18 -511.740325 3 1 +0.0613 iter: 32 08:10:14 -3.36 -2.25 -511.695962 3 1 +0.0662 iter: 33 08:11:08 -3.60 -2.27 -511.665486 3 1 +0.0581 iter: 34 08:12:03 -4.04 -2.28 -511.686485 3 1 +0.0521 iter: 35 08:12:58 -3.80 -2.28 -511.614840 3 1 +0.0619 iter: 36 08:13:53 -3.55 -2.33 -511.583207 3 1 +0.0693 iter: 37 08:14:49 -3.55 -2.38 -511.570853 3 1 +0.0409 iter: 38 08:15:44 -3.73 -2.41 -511.584576 3 1 +0.0344 iter: 39 08:16:38 -3.95 -2.43 -511.550823 3 1 +0.0471 iter: 40 08:17:33 -3.72 -2.50 -511.551753 3 1 +0.0597 iter: 41 08:18:27 -3.64 -2.55 -511.564743 3 1 +0.0188 iter: 42 08:19:22 -4.01 -2.57 -511.576101 3 1 +0.0141 iter: 43 08:20:17 -4.16 -2.56 -511.574781 3 1 +0.0199 iter: 44 08:21:12 -4.01 -2.59 -511.584645 3 1 +0.0263 iter: 45 08:22:07 -4.10 -2.61 -511.592743 3 1 +0.0262 iter: 46 08:23:02 -4.35 -2.62 -511.615004 3 1 +0.0279 iter: 47 08:23:57 -4.46 -2.57 -511.594950 3 1 +0.0304 iter: 48 08:24:52 -4.47 -2.64 -511.592802 3 1 +0.0304 iter: 49 08:25:46 -4.31 -2.65 -511.588337 3 1 +0.0361 iter: 50 08:26:41 -4.37 -2.68 -511.586991 3 1 +0.0418 iter: 51 08:27:36 -4.58 -2.67 -511.578676 3 1 +0.0372 iter: 52 08:28:31 -4.31 -2.71 -511.567152 3 1 +0.0445 iter: 53 08:29:26 -4.14 -2.74 -511.560010 3 1 +0.0261 iter: 54 08:30:21 -4.39 -2.77 -511.565004 3 1 +0.0279 iter: 55 08:31:16 -4.46 -2.73 -511.549452 3 1 +0.0268 iter: 56 08:32:11 -4.51 -2.81 -511.545172 3 1 +0.0294 iter: 57 08:33:05 -4.49 -2.83 -511.540269 3 1 +0.0328 iter: 58 08:33:59 -4.44 -2.86 -511.540440 3 1 +0.0320 iter: 59 08:34:54 -4.89 -2.86 -511.537104 3 1 +0.0396 iter: 60 08:35:49 -4.84 -2.89 -511.535901 3 1 +0.0270 iter: 61 08:36:44 -4.66 -2.90 -511.534478 3 1 +0.0176 iter: 62 08:37:39 -4.78 -2.92 -511.537871 3 1 +0.0179 iter: 63 08:38:34 -4.94 -2.90 -511.533780 3 1 +0.0185 iter: 64 08:39:28 -5.12 -2.93 -511.533554 2 1 +0.0214 iter: 65 08:40:23 -4.92 -2.95 -511.533585 2 1 +0.0194 iter: 66 08:41:18 -4.93 -2.97 -511.534840 2 1 +0.0226 iter: 67 08:42:12 -5.30 -2.97 -511.533819 2 1 +0.0132 iter: 68 08:43:06 -5.26 -2.98 -511.534060 3 1 +0.0118 iter: 69 08:44:02 -5.05 -3.00 -511.533618 3 1 +0.0150 iter: 70 08:44:57 -5.07 -3.01 -511.534403 3 1 +0.0171 iter: 71 08:45:52 -5.17 -3.02 -511.533549 2 1 +0.0117 iter: 72 08:46:47 -5.39 -3.01 -511.532436 3 1 +0.0087 iter: 73 08:47:42 -5.09 -3.05 -511.531766 3 1 +0.0149 iter: 74 08:48:37 -5.09 -3.06 -511.531316 3 1 +0.0144 iter: 75 08:49:31 -5.36 -3.08 -511.531027 2 1 +0.0177 iter: 76 08:50:26 -5.49 -3.07 -511.530427 3 1 +0.0199 iter: 77 08:51:20 -5.22 -3.12 -511.529667 3 1 +0.0143 iter: 78 08:52:14 -5.28 -3.14 -511.529448 3 1 +0.0138 iter: 79 08:53:09 -5.45 -3.16 -511.529227 2 1 +0.0155 iter: 80 08:54:04 -5.60 -3.16 -511.528763 2 1 +0.0160 iter: 81 08:55:00 -5.55 -3.20 -511.528522 2 1 +0.0193 iter: 82 08:55:55 -5.41 -3.22 -511.528431 2 1 +0.0108 iter: 83 08:56:49 -5.63 -3.24 -511.528434 2 1 +0.0085 iter: 84 08:57:44 -5.71 -3.24 -511.528531 2 1 +0.0072 iter: 85 08:58:38 -5.59 -3.27 -511.528410 2 1 +0.0073 iter: 86 08:59:32 -5.54 -3.30 -511.528674 2 1 +0.0067 iter: 87 09:00:27 -5.61 -3.32 -511.528645 2 1 +0.0058 iter: 88 09:01:22 -5.78 -3.32 -511.528776 2 1 +0.0034 iter: 89 09:02:17 -5.78 -3.35 -511.528853 2 1 +0.0017 iter: 90 09:03:12 -5.57 -3.37 -511.529145 2 1 +0.0042 iter: 91 09:04:07 -5.75 -3.39 -511.529086 2 1 +0.0045 iter: 92 09:05:01 -5.94 -3.39 -511.529419 2 1 +0.0038 iter: 93 09:05:56 -5.77 -3.40 -511.529323 2 1 +0.0044 iter: 94 09:06:50 -5.80 -3.42 -511.529527 2 1 +0.0055 iter: 95 09:07:45 -5.89 -3.41 -511.529271 2 1 +0.0060 iter: 96 09:08:40 -6.18 -3.42 -511.529357 2 1 +0.0047 iter: 97 09:09:35 -6.10 -3.43 -511.529161 2 1 +0.0044 iter: 98 09:10:30 -5.94 -3.44 -511.529150 2 1 +0.0048 iter: 99 09:11:25 -6.15 -3.44 -511.528888 2 1 +0.0048 iter: 100 09:12:20 -6.30 -3.46 -511.528944 2 1 +0.0049 iter: 101 09:13:15 -6.09 -3.46 -511.528667 2 1 +0.0053 iter: 102 09:14:09 -6.05 -3.49 -511.528597 2 1 +0.0052 iter: 103 09:15:04 -6.14 -3.50 -511.528271 2 1 +0.0055 iter: 104 09:15:58 -6.34 -3.51 -511.528268 2 1 +0.0047 iter: 105 09:16:53 -6.20 -3.53 -511.528033 2 1 +0.0045 iter: 106 09:17:48 -6.10 -3.55 -511.527959 2 1 +0.0039 iter: 107 09:18:44 -6.27 -3.57 -511.527750 2 1 +0.0039 iter: 108 09:19:39 -6.43 -3.58 -511.527797 2 1 +0.0037 iter: 109 09:20:33 -6.28 -3.59 -511.527618 2 1 +0.0036 iter: 110 09:21:28 -6.25 -3.61 -511.527571 2 1 +0.0037 iter: 111 09:22:22 -6.30 -3.62 -511.527376 2 1 +0.0037 iter: 112 09:23:17 -6.56 -3.63 -511.527424 2 1 +0.0038 iter: 113 09:24:12 -6.56 -3.65 -511.527292 2 1 +0.0037 iter: 114 09:25:07 -6.33 -3.67 -511.527251 2 1 +0.0036 iter: 115 09:26:02 -6.42 -3.70 -511.527145 2 1 +0.0037 iter: 116 09:26:57 -6.69 -3.70 -511.527237 2 1 +0.0038 iter: 117 09:27:53 -6.75 -3.72 -511.527123 2 1 +0.0045 iter: 118 09:28:47 -6.51 -3.75 -511.527102 2 1 +0.0040 iter: 119 09:29:41 -6.51 -3.77 -511.527027 2 1 +0.0053 iter: 120 09:30:36 -6.89 -3.76 -511.527114 2 1 +0.0040 iter: 121 09:31:31 -6.86 -3.78 -511.527035 2 1 +0.0056 iter: 122 09:32:26 -6.58 -3.79 -511.527034 2 1 +0.0038 iter: 123 09:33:21 -6.59 -3.80 -511.527009 2 1 +0.0060 iter: 124 09:34:16 -6.95 -3.78 -511.527137 2 1 +0.0037 iter: 125 09:35:11 -6.86 -3.80 -511.527059 2 1 +0.0068 iter: 126 09:36:06 -6.65 -3.82 -511.527080 2 1 +0.0044 iter: 127 09:37:01 -6.72 -3.83 -511.527077 2 1 +0.0087 iter: 128 09:37:55 -7.01 -3.82 -511.527181 2 1 +0.0067 iter: 129 09:38:49 -7.00 -3.84 -511.527139 2 1 +0.0113 iter: 130 09:39:44 -6.77 -3.86 -511.527186 2 1 +0.0098 iter: 131 09:40:39 -6.85 -3.87 -511.527196 2 1 +0.0146 iter: 132 09:41:34 -7.05 -3.88 -511.527328 2 1 +0.0129 iter: 133 09:42:29 -7.14 -3.87 -511.527274 2 1 +0.0183 iter: 134 09:43:24 -6.96 -3.91 -511.527329 2 1 +0.0152 iter: 135 09:44:19 -7.00 -3.92 -511.527341 2 1 +0.0222 iter: 136 09:45:14 -7.11 -3.94 -511.527448 2 1 +0.0159 iter: 137 09:46:08 -7.29 -3.94 -511.527392 2 1 +0.0250 iter: 138 09:47:02 -7.14 -3.97 -511.527446 2 1 +0.0139 iter: 139 09:47:57 -7.10 -3.99 -511.527451 2 1 +0.0259 iter: 140 09:48:52 -7.12 -4.01 -511.527544 2 1 +0.0104 Converged after 140 iterations. Dipole moment: (-54.498933, -40.493709, -0.226363) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.011193) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000074) 1 O ( 0.000000, 0.000000, 0.000064) 2 O ( 0.000000, 0.000000, -0.000018) 3 O ( 0.000000, 0.000000, -0.000018) 4 O ( 0.000000, 0.000000, 0.000036) 5 O ( 0.000000, 0.000000, 0.000045) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000012) 8 O ( 0.000000, 0.000000, -0.000144) 9 O ( 0.000000, 0.000000, 0.000046) 10 O ( 0.000000, 0.000000, 0.000044) 11 O ( 0.000000, 0.000000, 0.000044) 12 O ( 0.000000, 0.000000, -0.000186) 13 O ( 0.000000, 0.000000, 0.000016) 14 O ( 0.000000, 0.000000, 0.000065) 15 O ( 0.000000, 0.000000, -0.000059) 16 O ( 0.000000, 0.000000, -0.000058) 17 O ( 0.000000, 0.000000, 0.000059) 18 O ( 0.000000, 0.000000, -0.000015) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, 0.000082) 22 O ( 0.000000, 0.000000, -0.000638) 23 O ( 0.000000, 0.000000, -0.000029) 24 O ( 0.000000, 0.000000, -0.000028) 25 O ( 0.000000, 0.000000, 0.000323) 26 O ( 0.000000, 0.000000, -0.000080) 27 O ( 0.000000, 0.000000, -0.000081) 28 O ( 0.000000, 0.000000, -0.000030) 29 O ( 0.000000, 0.000000, 0.000068) 30 O ( 0.000000, 0.000000, -0.000045) 31 O ( 0.000000, 0.000000, -0.000045) 32 O ( 0.000000, 0.000000, -0.000017) 33 O ( 0.000000, 0.000000, 0.000038) 34 O ( 0.000000, 0.000000, -0.000008) 35 O ( 0.000000, 0.000000, -0.000008) 36 O ( 0.000000, 0.000000, 0.001591) 37 O ( 0.000000, 0.000000, 0.000016) 38 O ( 0.000000, 0.000000, -0.000027) 39 O ( 0.000000, 0.000000, -0.000026) 40 O ( 0.000000, 0.000000, 0.000652) 41 O ( 0.000000, 0.000000, 0.000229) 42 O ( 0.000000, 0.000000, 0.000227) 43 O ( 0.000000, 0.000000, 0.000370) 44 O ( 0.000000, 0.000000, 0.000297) 45 O ( 0.000000, 0.000000, 0.000156) 46 Ru ( 0.000000, 0.000000, -0.000043) 47 Ru ( 0.000000, 0.000000, 0.001812) 48 Ru ( 0.000000, 0.000000, -0.000316) 49 Ru ( 0.000000, 0.000000, 0.000278) 50 Ru ( 0.000000, 0.000000, -0.000496) 51 Ru ( 0.000000, 0.000000, 0.001107) 52 Ru ( 0.000000, 0.000000, 0.000706) 53 Ru ( 0.000000, 0.000000, 0.000714) 54 Ru ( 0.000000, 0.000000, -0.000313) 55 Ru ( 0.000000, 0.000000, 0.000599) 56 Ru ( 0.000000, 0.000000, -0.000278) 57 Ru ( 0.000000, 0.000000, -0.000015) 58 Ru ( 0.000000, 0.000000, -0.000040) 59 Ru ( 0.000000, 0.000000, -0.000213) 60 Ru ( 0.000000, 0.000000, -0.001216) 61 Ru ( 0.000000, 0.000000, 0.000878) 62 Ru ( 0.000000, 0.000000, 0.000057) 63 Ru ( 0.000000, 0.000000, 0.000339) 64 Ru ( 0.000000, 0.000000, -0.000843) 65 Ru ( 0.000000, 0.000000, 0.000865) 66 Ru ( 0.000000, 0.000000, -0.000169) 67 O ( 0.000000, 0.000000, -0.000111) 68 O ( 0.000000, 0.000000, 0.000186) 69 O ( 0.000000, 0.000000, -0.000186) 70 Ni ( 0.000000, 0.000000, 0.010717) 71 Ni ( 0.000000, 0.000000, -0.000283) 72 Ni ( 0.000000, 0.000000, -0.006890) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +370.224958 Potential: -525.900994 External: +0.000000 XC: -379.319314 Entropy (-ST): -0.475778 Local: +23.705696 -------------------------- Free energy: -511.765433 Extrapolated: -511.527544 Dipole-layer corrected work functions: 5.697673, 6.384438 eV Spin contamination: 0.015680 electrons Fermi level: -6.04106 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11084 0.26717 -6.11033 0.26662 0 338 -6.05711 0.19320 -6.05649 0.19219 0 339 -6.02876 0.14628 -6.02891 0.14653 0 340 -6.02514 0.14036 -6.02492 0.14001 1 337 -6.10563 0.26147 -6.10504 0.26080 1 338 -6.04847 0.17900 -6.04705 0.17665 1 339 -6.01993 0.13197 -6.01990 0.13193 1 340 -5.99696 0.09760 -5.99757 0.09844 Gap: 0.018 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.04237 -0.42150 1 O -0.00008 -0.06247 0.42593 2 O -0.45083 0.00631 -0.66275 3 O 0.45076 0.00626 -0.66254 4 O -0.00174 0.24248 -0.18141 5 O -0.00136 0.07269 0.45855 6 O 0.03682 -0.01146 -0.06322 7 O -0.03724 -0.01186 -0.06467 8 O -0.00357 0.11522 1.52951 9 O -0.00110 0.02627 0.06988 10 O -0.07550 -0.09608 -0.06881 11 O 0.07490 -0.09816 -0.06866 12 O 0.20113 -0.45019 0.93405 13 O -0.00033 -0.02830 -0.37265 14 O 0.00011 0.02989 0.61195 15 O -0.45720 -0.00694 -0.66980 16 O 0.45729 -0.00676 -0.66978 17 O -0.00009 0.00803 0.26095 18 O -0.00097 0.12260 0.50613 19 O 0.00581 -0.00753 -0.02809 20 O -0.00626 -0.00771 -0.02960 21 O 0.00440 -0.15320 0.28447 22 O -0.00003 0.04045 -1.69958 23 O 0.06251 0.03222 -0.04191 24 O -0.06524 0.03207 -0.04169 25 O -0.01451 -0.21871 0.10936 26 O -0.33079 -0.03390 0.66792 27 O 0.32841 -0.03229 0.66610 28 O 0.00006 0.01604 -0.37690 29 O 0.00062 0.03581 0.48951 30 O -0.46592 -0.00023 -0.68014 31 O 0.46577 -0.00044 -0.68009 32 O -0.00380 -0.27338 -0.26281 33 O -0.00270 -0.11774 0.48900 34 O 0.02103 0.01470 -0.05053 35 O -0.02132 0.01516 -0.05142 36 O 0.00444 -0.54289 -0.70965 37 O 0.00072 -0.03804 -0.00231 38 O 0.01345 0.02650 -0.03944 39 O -0.01695 0.02624 -0.03755 40 O 0.00212 0.06324 -0.02152 41 O 0.63936 0.11493 0.19668 42 O -0.63355 0.11065 0.19423 43 O -0.00018 -0.01708 1.40513 44 O -0.00035 -0.01560 1.31730 45 O 0.00010 0.01858 1.39186 46 Ru 0.00002 -0.01082 1.72704 47 Ru 0.00043 0.10184 -2.34172 48 Ru -0.00021 0.02568 0.35643 49 Ru 0.00040 -0.07072 -0.32707 50 Ru -0.00008 0.01020 -0.16048 51 Ru 0.00136 -0.23977 0.90882 52 Ru 0.00367 1.38749 -0.46753 53 Ru 0.00149 2.22345 -1.96630 54 Ru 0.00010 -0.00825 1.69389 55 Ru -0.00005 -0.05352 -2.28672 56 Ru -0.00125 -0.01340 0.28892 57 Ru 0.00055 0.05160 -0.35943 58 Ru -0.00090 -0.61709 0.15578 59 Ru 0.00040 0.32204 0.80130 60 Ru 0.00005 0.01864 1.69464 61 Ru -0.00003 -0.03322 -2.29018 62 Ru -0.00137 -0.01384 0.38134 63 Ru 0.00016 -0.00676 -0.32698 64 Ru -0.00101 0.18019 0.36401 65 Ru 0.00083 -0.05499 0.06814 66 Ru 0.00023 -1.53425 -0.01702 67 O 0.00464 0.18870 0.12424 68 O -0.00169 -0.18485 0.40685 69 O -0.18904 -0.43507 0.95174 70 Ni 0.00354 -0.52163 -0.57964 71 Ni 0.00527 0.32412 0.23257 72 Ni 0.00635 0.07309 -2.56216 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197321 0.006151 20.161822 ( 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 -0.001770 0.016229 23.378705 ( 0.0000, 0.0000, 0.0000) 9 O 3.196370 0.005698 22.723053 ( 0.0000, 0.0000, 0.0000) 10 O 1.242694 1.549620 21.415948 ( 0.0000, 0.0000, 0.0000) 11 O 5.151278 1.549826 21.415854 ( 0.0000, 0.0000, 0.0000) 12 O 4.409232 1.547449 24.672817 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196876 3.102691 20.169529 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001687 3.085110 23.359726 ( 0.0000, 0.0000, 0.0000) 22 O 3.194607 3.100273 22.694502 ( 0.0000, 0.0000, 0.0000) 23 O 1.246623 4.651120 21.408668 ( 0.0000, 0.0000, 0.0000) 24 O 5.146000 4.650348 21.407960 ( 0.0000, 0.0000, 0.0000) 25 O -0.007480 3.031934 25.810601 ( 0.0000, 0.0000, 0.0000) 26 O 4.404859 4.695041 24.580083 ( 0.0000, 0.0000, 0.0000) 27 O 1.981485 4.693918 24.577566 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196903 6.212944 20.175013 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003658 6.207610 23.290315 ( 0.0000, 0.0000, 0.0000) 37 O 3.195850 6.215874 22.633251 ( 0.0000, 0.0000, 0.0000) 38 O 1.246090 7.781950 21.410125 ( 0.0000, 0.0000, 0.0000) 39 O 5.146978 7.782541 21.409325 ( 0.0000, 0.0000, 0.0000) 40 O -0.003777 6.215228 25.708828 ( 0.0000, 0.0000, 0.0000) 41 O 4.418169 7.734147 24.580310 ( 0.0000, 0.0000, 0.0000) 42 O 1.970227 7.736821 24.577497 ( 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 -0.000847 -0.004087 21.437476 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197006 1.548319 21.471022 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194232 -0.022280 24.848091 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003512 1.582559 24.714410 ( 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 -0.000932 3.100764 21.440554 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196248 4.659801 21.456814 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001278 6.218231 21.452010 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196655 7.776796 21.448124 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193272 6.192770 24.933213 ( 0.0000, 0.0000, 0.0000) 67 O 3.181231 6.203470 26.609927 ( 0.0000, 0.0000, 0.0000) 68 O 3.199141 -0.045974 26.550714 ( 0.0000, 0.0000, 0.0000) 69 O 1.979789 1.546204 24.675580 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003609 7.724186 24.567497 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003777 4.701637 24.576791 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193434 3.144269 24.818000 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:51:30 -1.61 +inf -512.118071 3 1 +0.0097 iter: 2 09:52:25 -2.46 -2.45 -512.380749 3 1 +0.0098 iter: 3 09:53:19 -3.00 -2.27 -512.040324 3 1 +0.0110 iter: 4 09:54:14 -3.48 -2.56 -512.000885 3 1 +0.0083 iter: 5 09:55:09 -3.79 -2.64 -511.941990 2 1 +0.0067 iter: 6 09:56:04 -4.03 -3.00 -511.936796 2 1 +0.0020 iter: 7 09:56:59 -4.28 -3.04 -511.932072 2 1 +0.0264 iter: 8 09:57:54 -4.60 -3.09 -511.932841 2 1 +0.0361 iter: 9 09:58:50 -4.84 -3.07 -511.929472 3 1 +0.0057 iter: 10 09:59:45 -5.01 -3.13 -511.928143 2 1 +0.0016 iter: 11 10:00:40 -5.03 -3.24 -511.927447 3 1 +0.0124 iter: 12 10:01:35 -4.86 -3.23 -511.926872 2 1 +0.0215 iter: 13 10:02:29 -4.95 -3.35 -511.926323 2 1 +0.0328 iter: 14 10:03:24 -4.79 -3.32 -511.926328 2 1 +0.0199 iter: 15 10:04:19 -4.71 -3.47 -511.925817 2 1 +0.0221 iter: 16 10:05:14 -4.96 -3.59 -511.926617 2 1 +0.0198 iter: 17 10:06:09 -5.19 -3.53 -511.925805 2 1 +0.0229 iter: 18 10:07:05 -5.61 -3.63 -511.926072 2 1 +0.0307 iter: 19 10:08:00 -5.71 -3.66 -511.925878 2 1 +0.0234 iter: 20 10:08:55 -5.85 -3.71 -511.926044 2 1 +0.0319 iter: 21 10:09:50 -6.14 -3.70 -511.925771 2 1 +0.0075 iter: 22 10:10:45 -6.30 -3.71 -511.925884 2 1 +0.0124 iter: 23 10:11:39 -6.22 -3.76 -511.925689 2 1 -0.0045 iter: 24 10:12:34 -6.16 -3.81 -511.925729 2 1 -0.0105 iter: 25 10:13:30 -6.10 -3.80 -511.925445 2 1 +0.0019 iter: 26 10:14:25 -6.25 -3.85 -511.925484 2 1 +0.0081 iter: 27 10:15:21 -5.99 -3.90 -511.925266 2 1 +0.0019 iter: 28 10:16:16 -5.84 -3.97 -511.925258 2 1 +0.0126 iter: 29 10:17:11 -5.97 -4.05 -511.925117 2 1 +0.0063 iter: 30 10:18:05 -6.08 -3.97 -511.925181 2 1 +0.0202 iter: 31 10:19:00 -6.27 -4.10 -511.925109 2 1 +0.0159 Converged after 31 iterations. Dipole moment: (-54.484803, -41.829432, -0.238592) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013484) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000096) 1 O ( 0.000000, 0.000000, 0.000084) 2 O ( 0.000000, 0.000000, -0.000020) 3 O ( 0.000000, 0.000000, -0.000020) 4 O ( 0.000000, 0.000000, 0.000038) 5 O ( 0.000000, 0.000000, 0.000055) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000140) 9 O ( 0.000000, 0.000000, -0.000057) 10 O ( 0.000000, 0.000000, 0.000051) 11 O ( 0.000000, 0.000000, 0.000051) 12 O ( 0.000000, 0.000000, -0.000170) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, 0.000095) 15 O ( 0.000000, 0.000000, -0.000079) 16 O ( 0.000000, 0.000000, -0.000079) 17 O ( 0.000000, 0.000000, 0.000053) 18 O ( 0.000000, 0.000000, -0.000021) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, 0.000006) 21 O ( 0.000000, 0.000000, 0.000089) 22 O ( 0.000000, 0.000000, -0.000944) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, 0.000776) 26 O ( 0.000000, 0.000000, -0.000176) 27 O ( 0.000000, 0.000000, -0.000178) 28 O ( 0.000000, 0.000000, -0.000039) 29 O ( 0.000000, 0.000000, 0.000104) 30 O ( 0.000000, 0.000000, -0.000049) 31 O ( 0.000000, 0.000000, -0.000049) 32 O ( 0.000000, 0.000000, -0.000007) 33 O ( 0.000000, 0.000000, 0.000020) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.001541) 37 O ( 0.000000, 0.000000, -0.000065) 38 O ( 0.000000, 0.000000, -0.000009) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000331) 41 O ( 0.000000, 0.000000, 0.000181) 42 O ( 0.000000, 0.000000, 0.000179) 43 O ( 0.000000, 0.000000, 0.000541) 44 O ( 0.000000, 0.000000, 0.000418) 45 O ( 0.000000, 0.000000, 0.000237) 46 Ru ( 0.000000, 0.000000, 0.000103) 47 Ru ( 0.000000, 0.000000, 0.002496) 48 Ru ( 0.000000, 0.000000, -0.000011) 49 Ru ( 0.000000, 0.000000, 0.000391) 50 Ru ( 0.000000, 0.000000, -0.000233) 51 Ru ( 0.000000, 0.000000, -0.000534) 52 Ru ( 0.000000, 0.000000, 0.000933) 53 Ru ( 0.000000, 0.000000, 0.001706) 54 Ru ( 0.000000, 0.000000, -0.000504) 55 Ru ( 0.000000, 0.000000, 0.000771) 56 Ru ( 0.000000, 0.000000, -0.000172) 57 Ru ( 0.000000, 0.000000, -0.000124) 58 Ru ( 0.000000, 0.000000, 0.000234) 59 Ru ( 0.000000, 0.000000, -0.000579) 60 Ru ( 0.000000, 0.000000, -0.001506) 61 Ru ( 0.000000, 0.000000, 0.001306) 62 Ru ( 0.000000, 0.000000, 0.000246) 63 Ru ( 0.000000, 0.000000, 0.000383) 64 Ru ( 0.000000, 0.000000, -0.000640) 65 Ru ( 0.000000, 0.000000, 0.000602) 66 Ru ( 0.000000, 0.000000, 0.000324) 67 O ( 0.000000, 0.000000, 0.000148) 68 O ( 0.000000, 0.000000, 0.000396) 69 O ( 0.000000, 0.000000, -0.000171) 70 Ni ( 0.000000, 0.000000, 0.010065) 71 Ni ( 0.000000, 0.000000, -0.000066) 72 Ni ( 0.000000, 0.000000, -0.005864) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +367.703950 Potential: -523.472428 External: +0.000000 XC: -379.714101 Entropy (-ST): -0.469326 Local: +23.792133 -------------------------- Free energy: -512.159772 Extrapolated: -511.925109 Dipole-layer corrected work functions: 5.702270, 6.426136 eV Spin contamination: 0.015780 electrons Fermi level: -6.06420 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13495 0.26818 -6.13393 0.26711 0 338 -6.07452 0.18380 -6.07347 0.18207 0 339 -6.05271 0.14760 -6.05261 0.14743 0 340 -6.04147 0.12942 -6.04159 0.12961 1 337 -6.12965 0.26244 -6.12859 0.26125 1 338 -6.06974 0.17589 -6.06821 0.17334 1 339 -6.04420 0.13377 -6.04420 0.13377 1 340 -6.01938 0.09659 -6.01916 0.09629 Gap: 0.015 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=339, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.04283 -0.40762 1 O -0.00004 -0.06473 0.42015 2 O -0.45250 0.00622 -0.68250 3 O 0.45241 0.00614 -0.68230 4 O -0.00069 0.18720 -0.04838 5 O -0.00139 0.08103 0.43559 6 O 0.01749 -0.00609 -0.06662 7 O -0.01791 -0.00647 -0.06809 8 O -0.00369 0.17437 1.08676 9 O -0.00119 -0.00548 0.15470 10 O -0.07345 -0.12959 -0.00458 11 O 0.07291 -0.13187 -0.00328 12 O 0.21064 -0.14123 0.75916 13 O -0.00032 -0.03087 -0.35527 14 O 0.00011 0.03042 0.60387 15 O -0.45851 -0.00680 -0.68860 16 O 0.45862 -0.00661 -0.68858 17 O -0.00144 0.00146 0.30821 18 O -0.00107 0.08665 0.51383 19 O -0.01448 -0.01164 -0.03855 20 O 0.01404 -0.01186 -0.04005 21 O 0.00429 0.10296 0.15072 22 O 0.01591 0.03288 -1.32547 23 O 0.00106 -0.03394 0.00316 24 O -0.00457 -0.03381 0.00228 25 O -0.01976 0.07812 0.15376 26 O -0.17748 -0.13492 0.54861 27 O 0.17888 -0.13452 0.53586 28 O 0.00006 0.01435 -0.35603 29 O 0.00064 0.03075 0.47945 30 O -0.46748 0.00013 -0.69945 31 O 0.46733 -0.00007 -0.69942 32 O -0.00393 -0.23901 -0.13347 33 O -0.00278 -0.11010 0.50289 34 O 0.00676 0.01485 -0.05293 35 O -0.00708 0.01532 -0.05387 36 O 0.01008 -0.43805 -0.46539 37 O 0.00048 -0.02222 0.14041 38 O -0.00177 0.04675 -0.01190 39 O -0.00152 0.04670 -0.01085 40 O 0.00296 0.06229 -0.03188 41 O 0.34141 0.06239 0.26628 42 O -0.35550 0.07686 0.26883 43 O -0.00012 -0.01715 1.40908 44 O -0.00035 -0.01528 1.32173 45 O 0.00013 0.01775 1.39411 46 Ru 0.00001 -0.01341 1.72780 47 Ru 0.00045 0.10358 -2.37992 48 Ru -0.00038 0.04700 0.36171 49 Ru 0.00043 -0.05398 -0.30648 50 Ru -0.00039 -0.06512 -0.07777 51 Ru 0.00095 -0.26042 0.45219 52 Ru 0.00609 0.68060 0.05600 53 Ru 0.00021 1.47943 -1.64055 54 Ru 0.00010 -0.00959 1.69451 55 Ru -0.00008 -0.05262 -2.32544 56 Ru -0.00128 -0.01560 0.35580 57 Ru 0.00059 0.06564 -0.34578 58 Ru -0.00033 -0.33648 -0.08501 59 Ru -0.00016 0.32073 0.37436 60 Ru 0.00005 0.02233 1.69411 61 Ru -0.00008 -0.03211 -2.33166 62 Ru -0.00149 -0.02813 0.36953 63 Ru 0.00030 -0.02826 -0.33017 64 Ru -0.00035 0.08452 0.05867 65 Ru 0.00038 -0.03084 -0.07855 66 Ru -0.00088 -0.74122 0.12189 67 O 0.00941 0.09648 -0.02604 68 O -0.00236 -0.14344 -0.09658 69 O -0.19382 -0.13477 0.74018 70 Ni 0.00235 -0.46258 -0.40765 71 Ni 0.00285 0.27928 0.25519 72 Ni 0.00678 -0.05126 -2.31758 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197307 0.009443 20.160768 ( 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 -0.001833 0.019105 23.398022 ( 0.0000, 0.0000, 0.0000) 9 O 3.196350 0.005658 22.725549 ( 0.0000, 0.0000, 0.0000) 10 O 1.241437 1.547465 21.415760 ( 0.0000, 0.0000, 0.0000) 11 O 5.152526 1.547632 21.415686 ( 0.0000, 0.0000, 0.0000) 12 O 4.412812 1.544508 24.686080 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196854 3.102728 20.174711 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001613 3.086429 23.362528 ( 0.0000, 0.0000, 0.0000) 22 O 3.194851 3.100847 22.671227 ( 0.0000, 0.0000, 0.0000) 23 O 1.246747 4.650654 21.408644 ( 0.0000, 0.0000, 0.0000) 24 O 5.145818 4.649883 21.407923 ( 0.0000, 0.0000, 0.0000) 25 O -0.007808 3.032760 25.813150 ( 0.0000, 0.0000, 0.0000) 26 O 4.401566 4.692910 24.589655 ( 0.0000, 0.0000, 0.0000) 27 O 1.984795 4.691796 24.586940 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196836 6.208804 20.172512 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003495 6.199951 23.281949 ( 0.0000, 0.0000, 0.0000) 37 O 3.195859 6.215467 22.635404 ( 0.0000, 0.0000, 0.0000) 38 O 1.246086 7.782714 21.409874 ( 0.0000, 0.0000, 0.0000) 39 O 5.146925 7.783303 21.409094 ( 0.0000, 0.0000, 0.0000) 40 O -0.003728 6.216293 25.708301 ( 0.0000, 0.0000, 0.0000) 41 O 4.424509 7.735303 24.584738 ( 0.0000, 0.0000, 0.0000) 42 O 1.963680 7.738191 24.581960 ( 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 -0.000853 -0.005070 21.436006 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197023 1.543907 21.479526 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194332 -0.009447 24.848151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003506 1.609096 24.685838 ( 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 -0.000939 3.094537 21.439515 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196247 4.665280 21.463938 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001285 6.219838 21.453535 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196663 7.776228 21.447034 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193259 6.178754 24.935057 ( 0.0000, 0.0000, 0.0000) 67 O 3.181383 6.205276 26.609740 ( 0.0000, 0.0000, 0.0000) 68 O 3.199102 -0.048494 26.549927 ( 0.0000, 0.0000, 0.0000) 69 O 1.976488 1.543388 24.688581 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003566 7.716186 24.560241 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003724 4.706483 24.581110 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193549 3.143606 24.778005 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:21:36 -1.68 +inf -516.873997 3 1 +0.0101 iter: 2 10:22:32 -1.58 -1.82 -565.185172 34 1 +0.0028 iter: 3 10:23:27 -1.86 -1.30 -513.183725 4 1 +0.0055 iter: 4 10:24:22 -2.90 -2.12 -512.319238 3 1 +0.0080 iter: 5 10:25:17 -3.46 -2.61 -512.293799 2 1 +0.0076 iter: 6 10:26:12 -3.67 -2.71 -512.243976 2 1 +0.0079 iter: 7 10:27:07 -4.01 -2.80 -512.227038 2 1 +0.0076 iter: 8 10:28:01 -4.35 -3.00 -512.219030 2 1 +0.0088 iter: 9 10:28:56 -4.44 -3.04 -512.214750 2 1 +0.0071 iter: 10 10:29:52 -4.77 -3.17 -512.213655 2 1 +0.0098 iter: 11 10:30:47 -5.02 -3.17 -512.215398 2 1 +0.0158 iter: 12 10:31:43 -5.23 -3.16 -512.212534 2 1 +0.0268 iter: 13 10:32:38 -5.12 -3.29 -512.212647 2 1 +0.0202 iter: 14 10:33:33 -4.93 -3.31 -512.211620 2 1 +0.0314 iter: 15 10:34:27 -4.99 -3.42 -512.212734 2 1 +0.0168 iter: 16 10:35:22 -5.15 -3.35 -512.211130 2 1 +0.0290 iter: 17 10:36:17 -5.08 -3.51 -512.211088 2 1 +0.0042 iter: 18 10:37:12 -5.14 -3.61 -512.210803 2 1 +0.0183 iter: 19 10:38:07 -5.31 -3.65 -512.211387 2 1 -0.0150 iter: 20 10:39:03 -5.70 -3.61 -512.210831 2 1 +0.0019 iter: 21 10:39:58 -5.87 -3.71 -512.211064 2 1 -0.0383 iter: 22 10:40:53 -5.89 -3.70 -512.211015 2 1 -0.0167 iter: 23 10:41:48 -6.04 -3.76 -512.211203 2 1 -0.0607 iter: 24 10:42:43 -6.07 -3.72 -512.211013 1 1 -0.0324 iter: 25 10:43:37 -6.03 -3.80 -512.211060 2 1 -0.0893 iter: 26 10:44:32 -5.82 -3.84 -512.211275 2 1 -0.0483 iter: 27 10:45:28 -5.80 -3.88 -512.211334 2 1 -0.1205 iter: 28 10:46:23 -5.62 -3.93 -512.211733 2 1 -0.0534 iter: 29 10:47:19 -5.72 -3.89 -512.211916 2 1 -0.1493 iter: 30 10:48:14 -5.43 -4.01 -512.212647 2 1 -0.0323 iter: 31 10:49:09 -5.68 -3.97 -512.213265 2 1 -0.1419 iter: 32 10:50:04 -5.41 -4.02 -512.213607 2 1 +0.0443 iter: 33 10:50:59 -5.59 -3.99 -512.215506 2 1 -0.0467 iter: 34 10:51:53 -5.47 -3.97 -512.213727 2 1 +0.1601 iter: 35 10:52:49 -5.70 -4.00 -512.215968 2 1 +0.0945 iter: 36 10:53:44 -5.39 -4.01 -512.213547 2 1 +0.2752 iter: 37 10:54:39 -5.43 -4.05 -512.216800 2 1 +0.2112 iter: 38 10:55:35 -5.33 -4.02 -512.214348 2 1 +0.3776 iter: 39 10:56:30 -5.16 -3.99 -512.219157 2 1 +0.2720 iter: 40 10:57:25 -5.34 -4.06 -512.217013 2 1 +0.4676 iter: 41 10:58:19 -4.94 -4.02 -512.225379 2 1 +0.2539 iter: 42 10:59:14 -5.51 -3.85 -512.224390 2 1 +0.4517 iter: 43 11:00:08 -4.85 -4.01 -512.234302 2 1 +0.0982 iter: 44 11:01:03 -5.09 -3.79 -512.237742 2 1 +0.2763 iter: 45 11:01:59 -4.95 -3.72 -512.243889 2 1 -0.0930 iter: 46 11:02:54 -4.90 -3.67 -512.254101 2 1 +0.0576 iter: 47 11:03:50 -4.96 -3.64 -512.263651 2 1 -0.2603 iter: 48 11:04:45 -4.74 -3.19 -512.273035 2 1 -0.1125 iter: 49 11:05:40 -4.81 -3.54 -512.283031 2 1 -0.3710 iter: 50 11:06:35 -4.65 -3.37 -512.294238 3 1 -0.0847 iter: 51 11:07:29 -4.58 -3.14 -512.309371 2 1 -0.2717 iter: 52 11:08:24 -4.38 -3.32 -512.336847 3 1 -0.3743 iter: 53 11:09:19 -4.14 -3.21 -512.341879 3 1 -0.3590 iter: 54 11:10:15 -4.35 -2.95 -512.352783 2 1 -0.4619 iter: 55 11:11:12 -3.92 -3.08 -512.418680 3 1 -0.6690 iter: 56 11:12:08 -4.60 -2.71 -512.393371 3 1 -0.6683 iter: 57 11:13:05 -4.03 -2.87 -512.384802 3 1 -0.7739 iter: 58 11:14:00 -4.52 -3.05 -512.383888 3 1 -0.7991 iter: 59 11:14:56 -4.20 -3.05 -512.404369 3 1 -0.8478 iter: 60 11:15:52 -4.29 -2.83 -512.386089 2 1 -0.9295 iter: 61 11:16:47 -4.33 -3.17 -512.389695 2 1 -1.0190 iter: 62 11:17:44 -4.20 -3.22 -512.401595 2 1 -1.2642 iter: 63 11:18:40 -4.75 -3.19 -512.403502 2 1 -1.3116 iter: 64 11:19:36 -4.47 -3.19 -512.415647 2 1 -1.5705 iter: 65 11:20:33 -4.37 -3.11 -512.427051 2 1 -1.6833 iter: 66 11:21:29 -4.66 -2.96 -512.425127 2 1 -1.7733 iter: 67 11:22:25 -4.55 -3.05 -512.429311 2 1 -1.8880 iter: 68 11:23:20 -4.68 -3.08 -512.429640 2 1 -1.9088 iter: 69 11:24:16 -4.57 -3.08 -512.437415 2 1 -2.0738 iter: 70 11:25:11 -4.83 -2.99 -512.439184 2 1 -2.1279 iter: 71 11:26:07 -4.91 -2.99 -512.437488 2 1 -2.1860 iter: 72 11:27:04 -4.42 -3.05 -512.446915 2 1 -2.4419 iter: 73 11:28:00 -3.91 -3.08 -512.479022 2 1 -2.8518 iter: 74 11:28:57 -4.29 -2.99 -512.474321 2 1 -2.8597 iter: 75 11:29:53 -4.37 -3.03 -512.470079 2 1 -2.8030 iter: 76 11:30:48 -4.09 -2.96 -512.454366 2 1 -2.7407 iter: 77 11:31:44 -4.69 -3.16 -512.450725 2 1 -2.7449 iter: 78 11:32:39 -4.55 -3.26 -512.455683 2 1 -2.6962 iter: 79 11:33:35 -4.61 -3.32 -512.449924 2 1 -2.7478 iter: 80 11:34:32 -4.65 -3.34 -512.453449 2 1 -2.7378 iter: 81 11:35:28 -4.64 -3.33 -512.463843 2 1 -2.6938 iter: 82 11:36:25 -4.87 -3.28 -512.454105 2 1 -2.7345 iter: 83 11:37:21 -4.65 -3.42 -512.450485 2 1 -2.7574 iter: 84 11:38:17 -3.81 -3.31 -512.426001 2 1 -2.7248 iter: 85 11:39:13 -3.60 -3.25 -512.454774 2 1 -2.7304 iter: 86 11:40:08 -3.97 -3.46 -512.461656 2 1 -2.7186 iter: 87 11:41:04 -4.51 -3.40 -512.464099 2 1 -2.7062 iter: 88 11:42:00 -5.37 -3.45 -512.463715 2 1 -2.7191 iter: 89 11:42:56 -5.24 -3.40 -512.467061 2 1 -2.7251 iter: 90 11:43:52 -4.90 -3.43 -512.473703 2 1 -2.7050 iter: 91 11:44:49 -4.58 -3.37 -512.459556 2 1 -2.7496 iter: 92 11:45:45 -5.19 -3.51 -512.463777 2 1 -2.7404 iter: 93 11:46:40 -5.04 -3.42 -512.468697 2 1 -2.7148 iter: 94 11:47:36 -4.84 -3.51 -512.460269 2 1 -2.7518 iter: 95 11:48:32 -3.72 -3.54 -512.432478 2 1 -2.8100 iter: 96 11:49:28 -3.97 -3.22 -512.446467 3 1 -2.7836 iter: 97 11:50:24 -5.15 -3.44 -512.441202 2 1 -2.7896 iter: 98 11:51:20 -4.25 -3.41 -512.433106 2 1 -2.6766 iter: 99 11:52:17 -4.68 -3.11 -512.434661 2 1 -2.6936 iter: 100 11:53:13 -5.14 -3.22 -512.428718 2 1 -2.6488 iter: 101 11:54:09 -5.47 -3.35 -512.429168 2 1 -2.6691 iter: 102 11:55:05 -5.03 -3.46 -512.433634 2 1 -2.6502 iter: 103 11:56:00 -4.23 -3.54 -512.421994 2 1 -2.5334 iter: 104 11:56:56 -4.44 -3.19 -512.424167 2 1 -2.5234 iter: 105 11:57:52 -4.95 -3.49 -512.425254 2 1 -2.4632 iter: 106 11:58:48 -4.91 -3.41 -512.423783 2 1 -2.2719 iter: 107 11:59:45 -4.93 -3.54 -512.425193 2 1 -2.5077 iter: 108 12:00:41 -4.68 -3.59 -512.423975 2 1 -2.1488 iter: 109 12:01:38 -4.51 -3.49 -512.424860 2 1 -1.9925 iter: 110 12:02:33 -5.00 -3.42 -512.424468 2 1 -2.2852 iter: 111 12:03:29 -5.11 -3.58 -512.425315 2 1 -2.1570 iter: 112 12:04:24 -5.52 -3.53 -512.425553 2 1 -2.2814 iter: 113 12:05:20 -5.10 -3.62 -512.430467 2 1 -2.4545 iter: 114 12:06:16 -4.82 -3.51 -512.424707 2 1 -2.1478 iter: 115 12:07:12 -4.60 -3.60 -512.425051 2 1 -1.9599 iter: 116 12:08:09 -5.57 -3.42 -512.425011 2 1 -2.0170 iter: 117 12:09:05 -5.43 -3.52 -512.425626 2 1 -1.9597 iter: 118 12:10:00 -5.04 -3.37 -512.424348 2 1 -1.9024 iter: 119 12:10:56 -5.06 -3.41 -512.423896 2 1 -1.9078 iter: 120 12:11:52 -5.19 -3.43 -512.432074 3 1 -1.8760 iter: 121 12:12:47 -5.21 -3.12 -512.423651 2 1 -1.9357 iter: 122 12:13:44 -5.40 -3.56 -512.424781 2 1 -1.9873 iter: 123 12:14:40 -5.73 -3.61 -512.424110 2 1 -1.9722 iter: 124 12:15:37 -6.00 -3.62 -512.425087 2 1 -2.0017 iter: 125 12:16:33 -6.17 -3.61 -512.424745 2 1 -1.9975 iter: 126 12:17:28 -5.72 -3.62 -512.425973 2 1 -2.0428 iter: 127 12:18:24 -5.81 -3.68 -512.424719 1 1 -2.0056 iter: 128 12:19:19 -5.48 -3.69 -512.422657 2 1 -1.9015 iter: 129 12:20:15 -5.90 -3.61 -512.422988 2 1 -1.9008 iter: 130 12:21:12 -5.75 -3.59 -512.423511 2 1 -1.8968 iter: 131 12:22:08 -5.57 -3.56 -512.423436 2 1 -1.9025 iter: 132 12:23:04 -5.94 -3.50 -512.423043 2 1 -1.9184 iter: 133 12:24:01 -6.05 -3.66 -512.423233 2 1 -1.9385 iter: 134 12:24:56 -6.34 -3.70 -512.422948 2 1 -1.9283 iter: 135 12:25:52 -6.17 -3.73 -512.423621 2 1 -1.9588 iter: 136 12:26:48 -6.28 -3.74 -512.423755 2 1 -1.9420 iter: 137 12:27:44 -6.12 -3.63 -512.424276 2 1 -1.9873 iter: 138 12:28:40 -5.86 -3.81 -512.424270 2 1 -1.9805 iter: 139 12:29:37 -5.57 -3.87 -512.426247 2 1 -2.0163 iter: 140 12:30:33 -5.03 -3.67 -512.422644 2 1 -1.9222 iter: 141 12:31:29 -5.19 -3.82 -512.422397 2 1 -1.8836 iter: 142 12:32:25 -6.01 -3.74 -512.422375 2 1 -1.8770 iter: 143 12:33:21 -6.15 -3.73 -512.422499 2 1 -1.8595 iter: 144 12:34:16 -5.69 -3.72 -512.423126 2 1 -1.8625 iter: 145 12:35:12 -5.93 -3.49 -512.421815 2 1 -1.8488 iter: 146 12:36:08 -6.21 -3.76 -512.421573 2 1 -1.8256 iter: 147 12:37:04 -5.66 -3.77 -512.422852 2 1 -1.9508 iter: 148 12:38:00 -5.42 -3.79 -512.421859 2 1 -1.8122 iter: 149 12:38:57 -5.89 -3.71 -512.422055 2 1 -1.8137 iter: 150 12:39:53 -6.03 -3.65 -512.421721 2 1 -1.8005 iter: 151 12:40:48 -6.41 -3.71 -512.421516 2 1 -1.8147 iter: 152 12:41:44 -6.33 -3.77 -512.421745 2 1 -1.8402 iter: 153 12:42:40 -6.36 -3.81 -512.421706 2 1 -1.8412 iter: 154 12:43:36 -5.85 -3.86 -512.421751 2 1 -1.8514 iter: 155 12:44:32 -5.58 -3.78 -512.421344 2 1 -1.8641 iter: 156 12:45:29 -5.98 -4.04 -512.421707 2 1 -1.8588 iter: 157 12:46:25 -5.77 -3.85 -512.422185 2 1 -1.8760 iter: 158 12:47:21 -6.14 -3.87 -512.421503 2 1 -1.8630 iter: 159 12:48:17 -6.20 -4.19 -512.421241 2 1 -1.8515 Converged after 159 iterations. Dipole moment: (-54.462278, -42.759750, -0.241906) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.844166) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001161) 1 O ( 0.000000, 0.000000, -0.021143) 2 O ( 0.000000, 0.000000, 0.007585) 3 O ( 0.000000, 0.000000, 0.007599) 4 O ( 0.000000, 0.000000, 0.008984) 5 O ( 0.000000, 0.000000, -0.004775) 6 O ( 0.000000, 0.000000, -0.000201) 7 O ( 0.000000, 0.000000, -0.000234) 8 O ( 0.000000, 0.000000, 0.006444) 9 O ( 0.000000, 0.000000, 0.001558) 10 O ( 0.000000, 0.000000, 0.003248) 11 O ( 0.000000, 0.000000, 0.003275) 12 O ( 0.000000, 0.000000, -0.029512) 13 O ( 0.000000, 0.000000, -0.006154) 14 O ( 0.000000, 0.000000, -0.011865) 15 O ( 0.000000, 0.000000, -0.007501) 16 O ( 0.000000, 0.000000, -0.007488) 17 O ( 0.000000, 0.000000, 0.003508) 18 O ( 0.000000, 0.000000, 0.003269) 19 O ( 0.000000, 0.000000, -0.001485) 20 O ( 0.000000, 0.000000, -0.001514) 21 O ( 0.000000, 0.000000, -0.019113) 22 O ( 0.000000, 0.000000, -0.072834) 23 O ( 0.000000, 0.000000, -0.000678) 24 O ( 0.000000, 0.000000, -0.000543) 25 O ( 0.000000, 0.000000, -0.136140) 26 O ( 0.000000, 0.000000, -0.019070) 27 O ( 0.000000, 0.000000, -0.018973) 28 O ( 0.000000, 0.000000, -0.002381) 29 O ( 0.000000, 0.000000, -0.013204) 30 O ( 0.000000, 0.000000, 0.009619) 31 O ( 0.000000, 0.000000, 0.009623) 32 O ( 0.000000, 0.000000, 0.004348) 33 O ( 0.000000, 0.000000, 0.004015) 34 O ( 0.000000, 0.000000, -0.000389) 35 O ( 0.000000, 0.000000, -0.000413) 36 O ( 0.000000, 0.000000, 0.099145) 37 O ( 0.000000, 0.000000, 0.007619) 38 O ( 0.000000, 0.000000, 0.000303) 39 O ( 0.000000, 0.000000, 0.000401) 40 O ( 0.000000, 0.000000, 0.110777) 41 O ( 0.000000, 0.000000, 0.006456) 42 O ( 0.000000, 0.000000, 0.006386) 43 O ( 0.000000, 0.000000, -0.172830) 44 O ( 0.000000, 0.000000, -0.043321) 45 O ( 0.000000, 0.000000, -0.039317) 46 Ru ( 0.000000, 0.000000, 0.388474) 47 Ru ( 0.000000, 0.000000, -0.749582) 48 Ru ( 0.000000, 0.000000, 0.087678) 49 Ru ( 0.000000, 0.000000, -0.043864) 50 Ru ( 0.000000, 0.000000, 0.104154) 51 Ru ( 0.000000, 0.000000, -0.003911) 52 Ru ( 0.000000, 0.000000, 0.054821) 53 Ru ( 0.000000, 0.000000, -0.383789) 54 Ru ( 0.000000, 0.000000, -0.130543) 55 Ru ( 0.000000, 0.000000, 0.486880) 56 Ru ( 0.000000, 0.000000, -0.001888) 57 Ru ( 0.000000, 0.000000, -0.001599) 58 Ru ( 0.000000, 0.000000, -0.047255) 59 Ru ( 0.000000, 0.000000, 0.157970) 60 Ru ( 0.000000, 0.000000, -0.092562) 61 Ru ( 0.000000, 0.000000, -0.727499) 62 Ru ( 0.000000, 0.000000, 0.017246) 63 Ru ( 0.000000, 0.000000, -0.041982) 64 Ru ( 0.000000, 0.000000, -0.122627) 65 Ru ( 0.000000, 0.000000, 0.040009) 66 Ru ( 0.000000, 0.000000, -0.002552) 67 O ( 0.000000, 0.000000, 0.010250) 68 O ( 0.000000, 0.000000, 0.021516) 69 O ( 0.000000, 0.000000, -0.029325) 70 Ni ( 0.000000, 0.000000, 0.618976) 71 Ni ( 0.000000, 0.000000, 0.119397) 72 Ni ( 0.000000, 0.000000, -1.070298) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +376.645440 Potential: -530.415507 External: +0.000000 XC: -382.236795 Entropy (-ST): -0.401794 Local: +23.786518 -------------------------- Free energy: -512.622138 Extrapolated: -512.421241 Dipole-layer corrected work functions: 5.659337, 6.393261 eV Spin contamination: 2.853471 electrons Fermi level: -6.02630 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04012 0.18955 -6.16052 0.31203 0 338 -6.00052 0.12462 -6.09070 0.26127 0 339 -5.97488 0.08780 -6.07504 0.24202 0 340 -5.94816 0.05774 -5.98613 0.10310 1 337 -6.02059 0.15716 -6.12190 0.29042 1 338 -6.00931 0.13862 -6.07652 0.24397 1 339 -5.96576 0.07653 -6.04026 0.18978 1 340 -5.93389 0.04536 -6.02704 0.16790 No gap Forces in eV/Ang: 0 O 0.00001 0.05930 -0.35901 1 O 0.00005 -0.02505 0.55761 2 O -0.50681 -0.00437 -0.68122 3 O 0.50668 -0.00435 -0.68106 4 O -0.00029 0.03866 -0.04645 5 O -0.00135 0.06745 0.41509 6 O 0.01408 -0.00544 -0.09123 7 O -0.01451 -0.00590 -0.09270 8 O -0.00697 0.19917 0.85877 9 O -0.00129 -0.05718 0.23592 10 O -0.01327 -0.15311 0.07059 11 O 0.01280 -0.15452 0.07219 12 O 0.21235 -0.10693 0.50422 13 O -0.00029 -0.04076 -0.35765 14 O 0.00038 0.07090 0.43402 15 O -0.49158 -0.00227 -0.68768 16 O 0.49163 -0.00217 -0.68767 17 O -0.00320 0.02323 0.20650 18 O -0.00112 0.08109 0.49997 19 O -0.04855 -0.01850 -0.07603 20 O 0.04816 -0.01869 -0.07773 21 O 0.00332 0.14011 0.11223 22 O -0.00237 0.01900 -0.70268 23 O -0.04704 0.00224 0.03878 24 O 0.04472 0.00304 0.03804 25 O -0.02170 0.21297 0.08759 26 O 0.04905 0.01224 0.45568 27 O -0.03146 0.01877 0.44247 28 O 0.00000 0.02118 -0.36240 29 O 0.00062 -0.04265 0.39203 30 O -0.50562 0.00563 -0.68418 31 O 0.50550 0.00556 -0.68417 32 O -0.00144 -0.12880 -0.03090 33 O -0.00274 -0.00683 0.51871 34 O 0.00676 0.02361 -0.07014 35 O -0.00693 0.02413 -0.07118 36 O 0.00366 -0.25164 -0.20597 37 O -0.00090 0.03372 0.19093 38 O 0.02409 0.02903 0.02592 39 O -0.02682 0.02861 0.02624 40 O 0.00336 0.02660 -0.09195 41 O 0.19602 0.04228 0.20315 42 O -0.19654 0.05958 0.21252 43 O 0.00006 0.00901 1.33723 44 O -0.00005 -0.09331 1.42831 45 O 0.00017 0.08318 1.43289 46 Ru 0.00001 -0.00797 1.69271 47 Ru 0.00008 0.04556 -2.51952 48 Ru -0.00041 0.03977 0.48098 49 Ru 0.00052 -0.02741 -0.28506 50 Ru -0.00060 -0.05857 -0.07311 51 Ru -0.00036 -0.05563 -0.11769 52 Ru 0.00309 0.16694 0.12375 53 Ru -0.00032 1.01195 -1.21592 54 Ru 0.00008 -0.01062 1.71423 55 Ru -0.00044 -0.00005 -2.26076 56 Ru -0.00134 -0.03724 0.55483 57 Ru 0.00068 0.05199 -0.31338 58 Ru -0.00027 -0.15290 -0.22123 59 Ru -0.00024 0.04053 -0.16194 60 Ru 0.00009 0.01987 1.70506 61 Ru -0.00021 -0.04469 -2.45690 62 Ru -0.00162 0.00222 0.46855 63 Ru 0.00027 -0.08888 -0.30316 64 Ru -0.00074 -0.22651 -0.29993 65 Ru -0.00030 0.05801 -0.05408 66 Ru -0.00113 -0.22426 0.13604 67 O 0.01270 0.16269 -0.00149 68 O -0.00202 -0.23335 -0.03850 69 O -0.25660 -0.11601 0.53912 70 Ni 0.00008 -0.57104 -0.27203 71 Ni 0.00027 0.31367 0.19742 72 Ni 0.00885 -0.25813 -1.90850 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197297 0.011045 20.159505 ( 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 -0.001953 0.022720 23.417019 ( 0.0000, 0.0000, 0.0000) 9 O 3.196325 0.004870 22.729548 ( 0.0000, 0.0000, 0.0000) 10 O 1.240887 1.544676 21.416614 ( 0.0000, 0.0000, 0.0000) 11 O 5.153066 1.544812 21.416567 ( 0.0000, 0.0000, 0.0000) 12 O 4.416924 1.541452 24.697586 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196803 3.103095 20.179100 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001543 3.088318 23.365251 ( 0.0000, 0.0000, 0.0000) 22 O 3.194850 3.101303 22.653585 ( 0.0000, 0.0000, 0.0000) 23 O 1.246217 4.650699 21.409115 ( 0.0000, 0.0000, 0.0000) 24 O 5.146299 4.649940 21.408381 ( 0.0000, 0.0000, 0.0000) 25 O -0.008209 3.035502 25.815057 ( 0.0000, 0.0000, 0.0000) 26 O 4.401050 4.692716 24.599301 ( 0.0000, 0.0000, 0.0000) 27 O 1.985568 4.691703 24.596358 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196796 6.205679 20.171085 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003408 6.193882 23.276062 ( 0.0000, 0.0000, 0.0000) 37 O 3.195849 6.215819 22.638518 ( 0.0000, 0.0000, 0.0000) 38 O 1.246474 7.783311 21.410129 ( 0.0000, 0.0000, 0.0000) 39 O 5.146481 7.783894 21.409361 ( 0.0000, 0.0000, 0.0000) 40 O -0.003666 6.216984 25.706818 ( 0.0000, 0.0000, 0.0000) 41 O 4.429802 7.736360 24.588820 ( 0.0000, 0.0000, 0.0000) 42 O 1.958365 7.739524 24.586179 ( 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 -0.000863 -0.006047 21.434341 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197023 1.541906 21.481121 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194400 -0.001909 24.848877 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003506 1.633005 24.659244 ( 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 -0.000946 3.089950 21.436472 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196244 4.667401 21.464434 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001300 6.217141 21.450178 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196661 7.776876 21.446246 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193241 6.169857 24.937282 ( 0.0000, 0.0000, 0.0000) 67 O 3.181603 6.208378 26.609987 ( 0.0000, 0.0000, 0.0000) 68 O 3.199062 -0.052731 26.550216 ( 0.0000, 0.0000, 0.0000) 69 O 1.971789 1.540250 24.700609 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003551 7.705401 24.553840 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003700 4.712559 24.585178 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193711 3.139873 24.738180 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:50:45 -1.75 +inf -520.742379 3 1 -1.3626 iter: 2 12:51:39 -1.40 -1.68 -593.622422 36 1 -0.1627 iter: 3 12:52:34 -1.70 -1.26 -512.812377 34 1 -0.8917 iter: 4 12:53:29 -2.61 -2.38 -512.603536 3 1 -1.0774 iter: 5 12:54:24 -3.06 -2.66 -512.603938 3 1 -1.1700 iter: 6 12:55:19 -3.45 -2.68 -512.651480 3 1 -1.5200 iter: 7 12:56:14 -3.84 -2.57 -512.541232 3 1 -1.2479 iter: 8 12:57:09 -4.06 -2.92 -512.540664 3 1 -1.2232 iter: 9 12:58:04 -4.17 -2.97 -512.551451 2 1 -1.5094 iter: 10 12:58:58 -4.42 -3.05 -512.556369 2 1 -1.3907 iter: 11 12:59:53 -4.01 -3.11 -512.581939 3 1 -1.3907 iter: 12 13:00:48 -4.58 -3.11 -512.592578 2 1 -1.6392 iter: 13 13:01:43 -4.42 -3.16 -512.586474 2 1 -1.3845 iter: 14 13:02:38 -3.87 -3.12 -512.577300 3 1 -0.9391 iter: 15 13:03:33 -3.89 -3.05 -512.588793 2 1 -0.6702 iter: 16 13:04:29 -4.43 -2.97 -512.601913 3 1 -0.9945 iter: 17 13:05:23 -4.30 -2.93 -512.586775 2 1 -1.2306 iter: 18 13:06:18 -4.39 -3.00 -512.589569 2 1 -1.3216 iter: 19 13:07:12 -4.14 -3.13 -512.604612 2 1 -1.6650 iter: 20 13:08:07 -4.84 -3.20 -512.594715 2 1 -1.4797 iter: 21 13:09:02 -4.46 -3.20 -512.578487 2 1 -1.0142 iter: 22 13:09:57 -4.55 -3.11 -512.591918 2 1 -1.3863 iter: 23 13:10:52 -4.97 -3.22 -512.584959 2 1 -1.1189 iter: 24 13:11:47 -4.51 -3.21 -512.588191 2 1 -0.8412 iter: 25 13:12:43 -4.84 -3.20 -512.594588 2 1 -0.9265 iter: 26 13:13:38 -4.18 -3.16 -512.609620 3 1 -1.2132 iter: 27 13:14:32 -4.20 -3.13 -512.609662 2 1 -1.2704 iter: 28 13:15:26 -4.21 -3.15 -512.640163 3 1 -1.3771 iter: 29 13:16:21 -4.38 -2.87 -512.602461 3 1 -1.2450 iter: 30 13:17:15 -4.60 -3.24 -512.602863 3 1 -1.2720 iter: 31 13:18:11 -5.10 -3.23 -512.601193 2 1 -1.2936 iter: 32 13:19:06 -5.03 -3.33 -512.601302 2 1 -1.3489 iter: 33 13:20:01 -5.59 -3.32 -512.600436 2 1 -1.3399 iter: 34 13:20:56 -5.51 -3.45 -512.600767 2 1 -1.3906 iter: 35 13:21:51 -5.58 -3.51 -512.600601 2 1 -1.3672 iter: 36 13:22:46 -5.60 -3.56 -512.601432 2 1 -1.3499 iter: 37 13:23:40 -5.58 -3.54 -512.602067 2 1 -1.3773 iter: 38 13:24:34 -6.52 -3.57 -512.601718 2 1 -1.3819 iter: 39 13:25:29 -5.94 -3.59 -512.602728 2 1 -1.4175 iter: 40 13:26:23 -6.49 -3.57 -512.602573 2 1 -1.4159 iter: 41 13:27:18 -5.47 -3.55 -512.604836 2 1 -1.4692 iter: 42 13:28:13 -5.49 -3.50 -512.602809 2 1 -1.4415 iter: 43 13:29:07 -5.67 -3.60 -512.602901 2 1 -1.4786 iter: 44 13:30:03 -5.32 -3.62 -512.604237 2 1 -1.3743 iter: 45 13:30:58 -5.55 -3.51 -512.604748 2 1 -1.3926 iter: 46 13:31:53 -5.57 -3.47 -512.605665 2 1 -1.4162 iter: 47 13:32:48 -6.03 -3.47 -512.605367 2 1 -1.4247 iter: 48 13:33:43 -5.69 -3.49 -512.606198 2 1 -1.4451 iter: 49 13:34:37 -4.93 -3.46 -512.612956 2 1 -1.5096 iter: 50 13:35:31 -5.19 -3.26 -512.611227 2 1 -1.4612 iter: 51 13:36:26 -4.97 -3.19 -512.608312 2 1 -1.5214 iter: 52 13:37:21 -4.72 -3.47 -512.605254 2 1 -1.5116 iter: 53 13:38:16 -5.24 -3.59 -512.605036 2 1 -1.5092 iter: 54 13:39:12 -5.26 -3.65 -512.604531 2 1 -1.4955 iter: 55 13:40:07 -5.68 -3.89 -512.604695 2 1 -1.4954 iter: 56 13:41:02 -5.85 -3.96 -512.605250 2 1 -1.4961 iter: 57 13:41:56 -6.33 -3.91 -512.604740 2 1 -1.4914 iter: 58 13:42:51 -6.01 -4.05 -512.604611 2 1 -1.4727 Converged after 58 iterations. Dipole moment: (-54.438117, -43.113857, -0.247735) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.488656) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000966) 1 O ( 0.000000, 0.000000, -0.019163) 2 O ( 0.000000, 0.000000, 0.005941) 3 O ( 0.000000, 0.000000, 0.005953) 4 O ( 0.000000, 0.000000, 0.011164) 5 O ( 0.000000, 0.000000, -0.005149) 6 O ( 0.000000, 0.000000, -0.000216) 7 O ( 0.000000, 0.000000, -0.000244) 8 O ( 0.000000, 0.000000, 0.006905) 9 O ( 0.000000, 0.000000, 0.005448) 10 O ( 0.000000, 0.000000, 0.004084) 11 O ( 0.000000, 0.000000, 0.004112) 12 O ( 0.000000, 0.000000, -0.023249) 13 O ( 0.000000, 0.000000, -0.003021) 14 O ( 0.000000, 0.000000, -0.011104) 15 O ( 0.000000, 0.000000, -0.004153) 16 O ( 0.000000, 0.000000, -0.004143) 17 O ( 0.000000, 0.000000, 0.003755) 18 O ( 0.000000, 0.000000, 0.003239) 19 O ( 0.000000, 0.000000, -0.001588) 20 O ( 0.000000, 0.000000, -0.001618) 21 O ( 0.000000, 0.000000, -0.018487) 22 O ( 0.000000, 0.000000, -0.059109) 23 O ( 0.000000, 0.000000, -0.000546) 24 O ( 0.000000, 0.000000, -0.000419) 25 O ( 0.000000, 0.000000, -0.126604) 26 O ( 0.000000, 0.000000, -0.020500) 27 O ( 0.000000, 0.000000, -0.020332) 28 O ( 0.000000, 0.000000, 0.000835) 29 O ( 0.000000, 0.000000, -0.011970) 30 O ( 0.000000, 0.000000, 0.009030) 31 O ( 0.000000, 0.000000, 0.009034) 32 O ( 0.000000, 0.000000, 0.006136) 33 O ( 0.000000, 0.000000, 0.003320) 34 O ( 0.000000, 0.000000, -0.000596) 35 O ( 0.000000, 0.000000, -0.000621) 36 O ( 0.000000, 0.000000, 0.105056) 37 O ( 0.000000, 0.000000, 0.007732) 38 O ( 0.000000, 0.000000, 0.000566) 39 O ( 0.000000, 0.000000, 0.000654) 40 O ( 0.000000, 0.000000, 0.106456) 41 O ( 0.000000, 0.000000, 0.006893) 42 O ( 0.000000, 0.000000, 0.006844) 43 O ( 0.000000, 0.000000, -0.170194) 44 O ( 0.000000, 0.000000, -0.031110) 45 O ( 0.000000, 0.000000, -0.019369) 46 Ru ( 0.000000, 0.000000, 0.316833) 47 Ru ( 0.000000, 0.000000, -0.783923) 48 Ru ( 0.000000, 0.000000, 0.076522) 49 Ru ( 0.000000, 0.000000, -0.031306) 50 Ru ( 0.000000, 0.000000, 0.105090) 51 Ru ( 0.000000, 0.000000, 0.061701) 52 Ru ( 0.000000, 0.000000, 0.037868) 53 Ru ( 0.000000, 0.000000, -0.322956) 54 Ru ( 0.000000, 0.000000, -0.092156) 55 Ru ( 0.000000, 0.000000, 0.575582) 56 Ru ( 0.000000, 0.000000, -0.016117) 57 Ru ( 0.000000, 0.000000, -0.000569) 58 Ru ( 0.000000, 0.000000, -0.048551) 59 Ru ( 0.000000, 0.000000, 0.158500) 60 Ru ( 0.000000, 0.000000, -0.042821) 61 Ru ( 0.000000, 0.000000, -0.676177) 62 Ru ( 0.000000, 0.000000, 0.015079) 63 Ru ( 0.000000, 0.000000, -0.041061) 64 Ru ( 0.000000, 0.000000, -0.108025) 65 Ru ( 0.000000, 0.000000, 0.042824) 66 Ru ( 0.000000, 0.000000, -0.004462) 67 O ( 0.000000, 0.000000, 0.010614) 68 O ( 0.000000, 0.000000, 0.011653) 69 O ( 0.000000, 0.000000, -0.023014) 70 Ni ( 0.000000, 0.000000, 0.629661) 71 Ni ( 0.000000, 0.000000, 0.089161) 72 Ni ( 0.000000, 0.000000, -1.054939) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.646213 Potential: -532.030162 External: +0.000000 XC: -382.810207 Entropy (-ST): -0.402401 Local: +23.790746 -------------------------- Free energy: -512.805811 Extrapolated: -512.604611 Dipole-layer corrected work functions: 5.660203, 6.411811 eV Spin contamination: 2.860510 electrons Fermi level: -6.03601 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05756 0.20204 -6.16804 0.31114 0 338 -6.01841 0.13763 -6.08323 0.24000 0 339 -5.99558 0.10273 -6.07716 0.23164 0 340 -5.96493 0.06481 -5.99240 0.09827 1 337 -6.04120 0.17531 -6.13053 0.28960 1 338 -6.02718 0.15200 -6.06496 0.21361 1 339 -5.98266 0.08533 -6.04553 0.18249 1 340 -5.94684 0.04796 -6.02306 0.14522 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 0.06438 -0.36632 1 O 0.00007 -0.04115 0.54974 2 O -0.48637 0.00203 -0.68929 3 O 0.48628 0.00203 -0.68914 4 O 0.00008 0.01984 -0.01133 5 O -0.00134 0.05645 0.40317 6 O 0.01360 -0.00093 -0.08562 7 O -0.01401 -0.00139 -0.08712 8 O -0.01753 0.16285 0.52636 9 O -0.00154 -0.01886 0.23284 10 O -0.01548 -0.15080 0.08487 11 O 0.01391 -0.15143 0.08527 12 O 0.24499 0.02673 0.41684 13 O -0.00026 -0.04969 -0.36080 14 O 0.00043 0.10461 0.47057 15 O -0.52165 -0.00305 -0.69349 16 O 0.52173 -0.00296 -0.69346 17 O -0.00164 0.00906 0.15624 18 O -0.00121 0.06030 0.48236 19 O -0.04549 -0.02365 -0.07887 20 O 0.04511 -0.02389 -0.08064 21 O 0.00038 0.35580 -0.09067 22 O 0.01626 0.00471 -0.42371 23 O -0.04385 -0.03689 0.02809 24 O 0.04253 -0.03679 0.02822 25 O -0.02057 0.34935 -0.01156 26 O 0.10506 -0.05676 0.38465 27 O -0.08067 -0.05980 0.39445 28 O -0.00000 0.01934 -0.36156 29 O 0.00060 -0.05516 0.39467 30 O -0.48000 0.00095 -0.68729 31 O 0.47986 0.00087 -0.68728 32 O 0.00025 -0.07874 -0.00763 33 O -0.00277 -0.00003 0.50358 34 O 0.00691 0.02406 -0.07105 35 O -0.00709 0.02462 -0.07217 36 O -0.00105 -0.25198 -0.12718 37 O 0.00048 0.02355 0.21178 38 O 0.01874 0.01696 0.02997 39 O -0.02036 0.01619 0.03003 40 O 0.00255 0.02095 -0.07151 41 O 0.08350 0.02474 0.20631 42 O -0.07279 0.03703 0.22185 43 O 0.00012 0.01819 1.36777 44 O -0.00012 -0.03465 1.39966 45 O 0.00019 0.01570 1.42657 46 Ru 0.00002 -0.00974 1.70700 47 Ru 0.00005 0.05355 -2.52071 48 Ru -0.00051 0.04489 0.45699 49 Ru 0.00052 -0.03008 -0.28937 50 Ru -0.00079 -0.07675 0.01764 51 Ru -0.00038 -0.14933 -0.25910 52 Ru 0.00014 -0.21787 0.15149 53 Ru -0.00381 0.49745 -0.65850 54 Ru 0.00005 -0.03340 1.70295 55 Ru -0.00043 -0.03121 -2.31885 56 Ru -0.00147 -0.02608 0.57625 57 Ru 0.00074 0.06093 -0.31886 58 Ru 0.00025 -0.02018 -0.26490 59 Ru -0.00108 0.11900 -0.26856 60 Ru 0.00008 0.04385 1.68836 61 Ru -0.00022 -0.02797 -2.40864 62 Ru -0.00167 -0.01719 0.45748 63 Ru 0.00032 -0.08347 -0.31600 64 Ru -0.00081 -0.20428 -0.34617 65 Ru -0.00105 0.03782 -0.02538 66 Ru 0.00084 0.09170 0.08318 67 O 0.02003 0.14680 0.05446 68 O -0.00083 -0.23561 -0.04001 69 O -0.24820 0.04139 0.41025 70 Ni -0.00016 -0.41886 -0.14688 71 Ni -0.00131 0.23419 0.16924 72 Ni 0.00401 -0.25180 -1.61907 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197291 0.012486 20.158589 ( 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 -0.002255 0.026170 23.433076 ( 0.0000, 0.0000, 0.0000) 9 O 3.196294 0.004580 22.733964 ( 0.0000, 0.0000, 0.0000) 10 O 1.240270 1.541603 21.417800 ( 0.0000, 0.0000, 0.0000) 11 O 5.153656 1.541717 21.417764 ( 0.0000, 0.0000, 0.0000) 12 O 4.422020 1.540020 24.708997 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196771 3.103297 20.183134 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001512 3.093716 23.365143 ( 0.0000, 0.0000, 0.0000) 22 O 3.195124 3.101584 22.638435 ( 0.0000, 0.0000, 0.0000) 23 O 1.245679 4.650183 21.409470 ( 0.0000, 0.0000, 0.0000) 24 O 5.146799 4.649427 21.408737 ( 0.0000, 0.0000, 0.0000) 25 O -0.008637 3.040639 25.815575 ( 0.0000, 0.0000, 0.0000) 26 O 4.401401 4.691537 24.608952 ( 0.0000, 0.0000, 0.0000) 27 O 1.985617 4.690491 24.606122 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196780 6.203018 20.169854 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003391 6.187156 23.270756 ( 0.0000, 0.0000, 0.0000) 37 O 3.195858 6.216074 22.642282 ( 0.0000, 0.0000, 0.0000) 38 O 1.246842 7.783771 21.410484 ( 0.0000, 0.0000, 0.0000) 39 O 5.146068 7.784340 21.409725 ( 0.0000, 0.0000, 0.0000) 40 O -0.003610 6.217648 25.705458 ( 0.0000, 0.0000, 0.0000) 41 O 4.433999 7.737278 24.593361 ( 0.0000, 0.0000, 0.0000) 42 O 1.954335 7.740663 24.590971 ( 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 -0.000877 -0.007386 21.433873 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197023 1.538316 21.480591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194428 0.000512 24.849926 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003561 1.651694 24.638396 ( 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 -0.000946 3.086886 21.432427 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196228 4.670856 21.463226 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001317 6.214362 21.445657 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196648 7.777318 21.445894 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193252 6.164803 24.938881 ( 0.0000, 0.0000, 0.0000) 67 O 3.181963 6.211665 26.611220 ( 0.0000, 0.0000, 0.0000) 68 O 3.199038 -0.057558 26.550768 ( 0.0000, 0.0000, 0.0000) 69 O 1.966649 1.539096 24.711995 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003538 7.695674 24.548656 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003698 4.718128 24.589234 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193816 3.135756 24.698393 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:45:19 -1.83 +inf -523.007482 3 1 -1.1494 iter: 2 13:46:14 -1.33 -1.63 -607.667699 36 1 -0.2147 iter: 3 13:47:10 -1.63 -1.23 -512.826356 37 1 -0.7170 iter: 4 13:48:04 -2.46 -2.53 -512.732691 3 1 -0.9117 iter: 5 13:48:58 -2.91 -2.66 -512.715379 3 1 -1.1235 iter: 6 13:49:53 -3.44 -2.75 -512.882011 3 1 -1.4377 iter: 7 13:50:47 -3.74 -2.44 -512.684911 2 1 -1.2943 iter: 8 13:51:42 -4.02 -2.92 -512.704798 3 1 -1.4952 iter: 9 13:52:37 -3.97 -2.94 -512.653460 2 1 -1.0358 iter: 10 13:53:32 -4.05 -3.01 -512.682363 3 1 -0.9529 iter: 11 13:54:28 -4.33 -2.86 -512.681333 2 1 -1.1006 iter: 12 13:55:23 -4.66 -3.01 -512.683246 2 1 -1.1429 iter: 13 13:56:18 -4.48 -3.13 -512.707266 2 1 -1.3687 iter: 14 13:57:12 -5.17 -3.18 -512.699482 2 1 -1.2882 iter: 15 13:58:07 -4.94 -3.19 -512.706636 2 1 -1.2768 iter: 16 13:59:01 -4.72 -3.15 -512.717704 2 1 -1.4245 iter: 17 13:59:56 -5.26 -3.22 -512.711423 2 1 -1.3671 iter: 18 14:00:51 -5.17 -3.27 -512.707692 3 1 -1.3503 iter: 19 14:01:47 -4.70 -3.22 -512.724225 2 1 -1.5066 iter: 20 14:02:42 -3.94 -3.28 -512.754931 3 1 -1.8804 iter: 21 14:03:37 -4.75 -3.13 -512.758591 2 1 -1.8983 iter: 22 14:04:32 -4.45 -3.06 -512.765448 2 1 -1.9828 iter: 23 14:05:27 -4.04 -3.06 -512.778896 2 1 -2.1500 iter: 24 14:06:23 -4.03 -2.97 -512.791623 2 1 -2.2591 iter: 25 14:07:17 -4.87 -2.90 -512.795126 2 1 -2.2124 iter: 26 14:08:12 -4.15 -2.92 -512.781272 3 1 -2.2399 iter: 27 14:09:08 -4.50 -2.95 -512.784746 2 1 -2.1923 iter: 28 14:10:03 -4.35 -2.82 -512.775323 3 1 -2.2581 iter: 29 14:10:58 -4.50 -3.04 -512.769605 3 1 -2.2546 iter: 30 14:11:53 -4.76 -3.13 -512.770911 2 1 -2.2442 iter: 31 14:12:47 -4.89 -3.13 -512.772498 2 1 -2.2481 iter: 32 14:13:42 -4.84 -3.20 -512.772226 2 1 -2.2289 iter: 33 14:14:37 -4.69 -3.19 -512.775496 2 1 -2.2182 iter: 34 14:15:32 -4.74 -3.30 -512.779665 2 1 -2.2193 iter: 35 14:16:27 -4.37 -3.32 -512.794650 2 1 -2.2138 iter: 36 14:17:22 -4.99 -3.24 -512.790909 2 1 -2.2162 iter: 37 14:18:18 -4.80 -3.42 -512.796353 2 1 -2.2072 iter: 38 14:19:12 -4.56 -3.39 -512.807430 2 1 -2.1836 iter: 39 14:20:07 -4.96 -3.31 -512.801297 2 1 -2.2008 iter: 40 14:21:01 -4.31 -3.35 -512.824932 2 1 -2.1157 iter: 41 14:21:56 -4.16 -3.13 -512.842583 2 1 -2.0322 iter: 42 14:22:50 -4.22 -2.96 -512.844565 2 1 -1.9458 iter: 43 14:23:45 -4.51 -3.10 -512.839973 3 1 -1.9311 iter: 44 14:24:41 -4.33 -3.02 -512.850556 2 1 -1.9152 iter: 45 14:25:36 -4.13 -2.79 -512.817151 2 1 -1.9053 iter: 46 14:26:32 -4.39 -3.02 -512.804597 2 1 -1.8974 iter: 47 14:27:26 -4.86 -3.14 -512.803707 3 1 -1.8859 iter: 48 14:28:21 -4.57 -3.17 -512.812623 2 1 -1.8997 iter: 49 14:29:15 -4.85 -3.04 -512.803225 3 1 -1.8620 iter: 50 14:30:10 -4.91 -3.31 -512.804852 3 1 -1.8116 iter: 51 14:31:05 -4.81 -3.36 -512.805417 3 1 -1.7925 iter: 52 14:32:00 -4.69 -3.41 -512.808037 2 1 -1.7549 iter: 53 14:32:56 -5.03 -3.38 -512.806780 2 1 -1.7492 iter: 54 14:33:51 -5.13 -3.49 -512.806822 2 1 -1.7411 iter: 55 14:34:46 -5.42 -3.57 -512.806961 2 1 -1.7345 iter: 56 14:35:41 -5.58 -3.59 -512.807384 2 1 -1.7261 iter: 57 14:36:35 -5.68 -3.61 -512.806988 2 1 -1.7252 iter: 58 14:37:30 -5.89 -3.72 -512.807109 2 1 -1.7185 iter: 59 14:38:24 -5.99 -3.75 -512.807167 2 1 -1.7096 iter: 60 14:39:20 -6.18 -3.80 -512.807258 2 1 -1.7038 iter: 61 14:40:15 -6.20 -3.83 -512.807244 2 1 -1.6960 iter: 62 14:41:11 -6.20 -3.88 -512.807158 2 1 -1.6952 iter: 63 14:42:06 -6.18 -4.00 -512.807166 2 1 -1.6906 iter: 64 14:43:01 -6.78 -4.04 -512.807170 2 1 -1.6906 Converged after 64 iterations. Dipole moment: (-54.394111, -43.092472, -0.266782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.696613) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005551) 1 O ( 0.000000, 0.000000, -0.027792) 2 O ( 0.000000, 0.000000, 0.018241) 3 O ( 0.000000, 0.000000, 0.018251) 4 O ( 0.000000, 0.000000, 0.018343) 5 O ( 0.000000, 0.000000, -0.006915) 6 O ( 0.000000, 0.000000, -0.000140) 7 O ( 0.000000, 0.000000, -0.000182) 8 O ( 0.000000, 0.000000, 0.003586) 9 O ( 0.000000, 0.000000, 0.008172) 10 O ( 0.000000, 0.000000, 0.005951) 11 O ( 0.000000, 0.000000, 0.005987) 12 O ( 0.000000, 0.000000, -0.017945) 13 O ( 0.000000, 0.000000, 0.005966) 14 O ( 0.000000, 0.000000, -0.024194) 15 O ( 0.000000, 0.000000, 0.017042) 16 O ( 0.000000, 0.000000, 0.017046) 17 O ( 0.000000, 0.000000, 0.006488) 18 O ( 0.000000, 0.000000, -0.000582) 19 O ( 0.000000, 0.000000, 0.001132) 20 O ( 0.000000, 0.000000, 0.001095) 21 O ( 0.000000, 0.000000, -0.009321) 22 O ( 0.000000, 0.000000, -0.040718) 23 O ( 0.000000, 0.000000, -0.000301) 24 O ( 0.000000, 0.000000, -0.000193) 25 O ( 0.000000, 0.000000, -0.090184) 26 O ( 0.000000, 0.000000, -0.023672) 27 O ( 0.000000, 0.000000, -0.023459) 28 O ( 0.000000, 0.000000, 0.009855) 29 O ( 0.000000, 0.000000, -0.026759) 30 O ( 0.000000, 0.000000, 0.019856) 31 O ( 0.000000, 0.000000, 0.019870) 32 O ( 0.000000, 0.000000, 0.009177) 33 O ( 0.000000, 0.000000, -0.001444) 34 O ( 0.000000, 0.000000, 0.000168) 35 O ( 0.000000, 0.000000, 0.000139) 36 O ( 0.000000, 0.000000, 0.117109) 37 O ( 0.000000, 0.000000, 0.014845) 38 O ( 0.000000, 0.000000, 0.001213) 39 O ( 0.000000, 0.000000, 0.001291) 40 O ( 0.000000, 0.000000, 0.094630) 41 O ( 0.000000, 0.000000, 0.007184) 42 O ( 0.000000, 0.000000, 0.007156) 43 O ( 0.000000, 0.000000, -0.167500) 44 O ( 0.000000, 0.000000, -0.157095) 45 O ( 0.000000, 0.000000, -0.154754) 46 Ru ( 0.000000, 0.000000, 0.284158) 47 Ru ( 0.000000, 0.000000, -0.649053) 48 Ru ( 0.000000, 0.000000, 0.082394) 49 Ru ( 0.000000, 0.000000, -0.047948) 50 Ru ( 0.000000, 0.000000, 0.109241) 51 Ru ( 0.000000, 0.000000, 0.139569) 52 Ru ( 0.000000, 0.000000, 0.036471) 53 Ru ( 0.000000, 0.000000, -0.180752) 54 Ru ( 0.000000, 0.000000, 0.226972) 55 Ru ( 0.000000, 0.000000, -0.587184) 56 Ru ( 0.000000, 0.000000, 0.067107) 57 Ru ( 0.000000, 0.000000, -0.035190) 58 Ru ( 0.000000, 0.000000, -0.041871) 59 Ru ( 0.000000, 0.000000, 0.157747) 60 Ru ( 0.000000, 0.000000, 0.274308) 61 Ru ( 0.000000, 0.000000, -0.660032) 62 Ru ( 0.000000, 0.000000, 0.094837) 63 Ru ( 0.000000, 0.000000, -0.067562) 64 Ru ( 0.000000, 0.000000, -0.055674) 65 Ru ( 0.000000, 0.000000, 0.071748) 66 Ru ( 0.000000, 0.000000, -0.004841) 67 O ( 0.000000, 0.000000, 0.013441) 68 O ( 0.000000, 0.000000, 0.015736) 69 O ( 0.000000, 0.000000, -0.017778) 70 Ni ( 0.000000, 0.000000, 0.630516) 71 Ni ( 0.000000, 0.000000, 0.013349) 72 Ni ( 0.000000, 0.000000, -1.048923) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.379595 Potential: -534.372597 External: +0.000000 XC: -383.421626 Entropy (-ST): -0.354138 Local: +23.784527 -------------------------- Free energy: -512.984238 Extrapolated: -512.807170 Dipole-layer corrected work functions: 5.626465, 6.435860 eV Spin contamination: 3.073545 electrons Fermi level: -6.03116 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06563 0.22195 -6.17752 0.31639 0 338 -6.00493 0.12392 -6.12875 0.29188 0 339 -5.99091 0.10298 -6.07606 0.23684 0 340 -5.94984 0.05477 -6.01058 0.13283 1 337 -6.05382 0.20380 -6.14421 0.30186 1 338 -5.99491 0.10877 -6.10884 0.27515 1 339 -5.95518 0.05983 -6.01339 0.13735 1 340 -5.89205 0.01943 -5.99663 0.11130 No gap Forces in eV/Ang: 0 O -0.00003 0.06473 -0.37980 1 O 0.00006 -0.02002 0.34478 2 O -0.48588 -0.00135 -0.68811 3 O 0.48592 -0.00131 -0.68798 4 O 0.00003 0.02787 -0.00435 5 O -0.00127 0.03925 0.39149 6 O -0.00900 0.01003 -0.09541 7 O 0.00859 0.00956 -0.09692 8 O -0.01161 0.13322 0.31429 9 O -0.00217 0.02025 0.25399 10 O -0.01855 -0.13480 0.09941 11 O 0.01614 -0.13596 0.09856 12 O 0.18785 0.12591 0.23464 13 O -0.00026 -0.05537 -0.34979 14 O 0.00056 0.04580 0.35853 15 O -0.46757 0.00213 -0.68677 16 O 0.46770 0.00223 -0.68679 17 O 0.00032 0.00977 0.09684 18 O -0.00128 0.04555 0.44850 19 O -0.04334 -0.02958 -0.07152 20 O 0.04303 -0.02985 -0.07337 21 O -0.00124 0.49003 -0.22925 22 O 0.00129 -0.02549 -0.32771 23 O -0.04007 -0.05341 0.00788 24 O 0.04060 -0.05341 0.00841 25 O -0.00953 0.41255 -0.10902 26 O 0.12983 -0.07498 0.28843 27 O -0.11702 -0.09123 0.30845 28 O 0.00004 0.02200 -0.34134 29 O 0.00052 -0.04109 0.35514 30 O -0.48707 -0.00068 -0.68967 31 O 0.48695 -0.00077 -0.68963 32 O 0.00149 -0.04938 -0.00441 33 O -0.00278 0.00362 0.47457 34 O -0.00089 0.01639 -0.07363 35 O 0.00069 0.01704 -0.07479 36 O -0.00238 -0.20028 -0.04121 37 O 0.00207 0.00728 0.20046 38 O 0.01919 0.00728 0.03795 39 O -0.01994 0.00628 0.03743 40 O 0.00236 0.02516 -0.05388 41 O 0.01285 -0.00652 0.18334 42 O -0.01549 0.00979 0.19467 43 O 0.00006 -0.00049 1.61215 44 O 0.00004 -0.00578 1.68823 45 O 0.00011 0.00623 1.66058 46 Ru 0.00000 0.00026 1.68701 47 Ru -0.00020 -0.02923 -2.54213 48 Ru -0.00054 0.03869 0.45712 49 Ru 0.00050 -0.03339 -0.27689 50 Ru -0.00127 -0.07419 0.10045 51 Ru -0.00027 -0.25022 -0.29343 52 Ru 0.00023 -0.42258 0.19084 53 Ru -0.00152 0.12824 -0.19714 54 Ru 0.00005 -0.00884 1.68296 55 Ru -0.00051 0.02087 -2.48340 56 Ru -0.00163 -0.01493 0.59115 57 Ru 0.00073 0.06243 -0.30628 58 Ru 0.00021 0.05989 -0.25858 59 Ru -0.00121 0.15304 -0.24976 60 Ru 0.00000 0.00778 1.66402 61 Ru -0.00004 0.01765 -2.51372 62 Ru -0.00150 -0.01679 0.44561 63 Ru 0.00034 -0.07261 -0.30291 64 Ru -0.00109 -0.18008 -0.32727 65 Ru -0.00141 0.06263 0.02433 66 Ru 0.00342 0.25799 0.12888 67 O 0.03004 0.14946 0.03774 68 O -0.00204 -0.23144 -0.04296 69 O -0.19523 0.14274 0.23173 70 Ni -0.00047 -0.28453 -0.05691 71 Ni -0.00144 0.13969 0.12455 72 Ni 0.00285 -0.22753 -1.40902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197284 0.014085 20.157692 ( 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 -0.002494 0.029473 23.447134 ( 0.0000, 0.0000, 0.0000) 9 O 3.196250 0.004841 22.739139 ( 0.0000, 0.0000, 0.0000) 10 O 1.239589 1.538494 21.419360 ( 0.0000, 0.0000, 0.0000) 11 O 5.154293 1.538577 21.419316 ( 0.0000, 0.0000, 0.0000) 12 O 4.426686 1.539999 24.718444 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196765 3.103540 20.186531 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001504 3.101683 23.362854 ( 0.0000, 0.0000, 0.0000) 22 O 3.195181 3.101414 22.623830 ( 0.0000, 0.0000, 0.0000) 23 O 1.245126 4.649393 21.409563 ( 0.0000, 0.0000, 0.0000) 24 O 5.147340 4.648638 21.408837 ( 0.0000, 0.0000, 0.0000) 25 O -0.008933 3.047277 25.814577 ( 0.0000, 0.0000, 0.0000) 26 O 4.402304 4.690070 24.617912 ( 0.0000, 0.0000, 0.0000) 27 O 1.984981 4.688788 24.615365 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196783 6.200650 20.168620 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003397 6.180747 23.266462 ( 0.0000, 0.0000, 0.0000) 37 O 3.195892 6.216134 22.646225 ( 0.0000, 0.0000, 0.0000) 38 O 1.247267 7.784106 21.411016 ( 0.0000, 0.0000, 0.0000) 39 O 5.145607 7.784656 21.410258 ( 0.0000, 0.0000, 0.0000) 40 O -0.003553 6.218412 25.704215 ( 0.0000, 0.0000, 0.0000) 41 O 4.437397 7.737784 24.597899 ( 0.0000, 0.0000, 0.0000) 42 O 1.950925 7.741472 24.595723 ( 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 -0.000900 -0.008794 21.434647 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197023 1.532979 21.479146 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194456 -0.000319 24.851670 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003586 1.666045 24.623135 ( 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 -0.000946 3.084893 21.428055 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196208 4.674968 21.461886 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001341 6.211524 21.440823 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196627 7.778234 21.446312 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193304 6.162162 24.941315 ( 0.0000, 0.0000, 0.0000) 67 O 3.182511 6.215332 26.612341 ( 0.0000, 0.0000, 0.0000) 68 O 3.198992 -0.062807 26.551408 ( 0.0000, 0.0000, 0.0000) 69 O 1.961835 1.539405 24.721505 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003531 7.687104 24.544489 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003700 4.722748 24.592915 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193914 3.131531 24.658617 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:45:29 -1.99 +inf -512.993734 4 1 -1.5477 iter: 2 14:46:24 -2.75 -2.69 -513.032892 3 1 -1.5665 iter: 3 14:47:20 -3.33 -2.55 -512.991229 3 1 -1.4924 iter: 4 14:48:15 -3.87 -2.63 -512.907065 3 1 -1.5812 iter: 5 14:49:11 -4.26 -3.12 -512.902718 3 1 -1.5968 iter: 6 14:50:06 -4.62 -3.29 -512.901510 2 1 -1.5972 iter: 7 14:51:00 -4.85 -3.33 -512.900550 2 1 -1.6280 iter: 8 14:51:55 -4.89 -3.32 -512.899584 2 1 -1.6826 iter: 9 14:52:50 -5.19 -3.40 -512.900950 2 1 -1.6077 iter: 10 14:53:45 -5.14 -3.40 -512.901537 2 1 -1.5802 iter: 11 14:54:40 -5.33 -3.46 -512.902186 2 1 -1.5739 iter: 12 14:55:35 -4.89 -3.49 -512.903933 2 1 -1.5495 iter: 13 14:56:31 -5.28 -3.49 -512.906191 3 1 -1.5366 iter: 14 14:57:26 -5.52 -3.33 -512.904155 2 1 -1.5477 iter: 15 14:58:20 -5.55 -3.48 -512.903890 2 1 -1.5466 iter: 16 14:59:15 -5.13 -3.51 -512.902945 3 1 -1.5418 iter: 17 15:00:10 -5.37 -3.73 -512.902693 2 1 -1.5423 iter: 18 15:01:05 -5.63 -3.75 -512.903157 2 1 -1.5322 iter: 19 15:02:01 -5.75 -3.70 -512.902615 2 1 -1.5244 iter: 20 15:02:56 -6.18 -3.91 -512.902487 2 1 -1.5290 iter: 21 15:03:52 -5.80 -3.93 -512.902334 2 1 -1.5452 iter: 22 15:04:47 -6.04 -3.96 -512.902444 2 1 -1.5416 iter: 23 15:05:41 -6.12 -4.11 -512.902489 2 1 -1.5414 Converged after 23 iterations. Dipole moment: (-54.363215, -42.881091, -0.270461) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.540812) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005804) 1 O ( 0.000000, 0.000000, -0.027554) 2 O ( 0.000000, 0.000000, 0.019945) 3 O ( 0.000000, 0.000000, 0.019953) 4 O ( 0.000000, 0.000000, 0.019629) 5 O ( 0.000000, 0.000000, -0.008312) 6 O ( 0.000000, 0.000000, -0.000012) 7 O ( 0.000000, 0.000000, -0.000047) 8 O ( 0.000000, 0.000000, 0.005394) 9 O ( 0.000000, 0.000000, 0.010018) 10 O ( 0.000000, 0.000000, 0.006926) 11 O ( 0.000000, 0.000000, 0.006962) 12 O ( 0.000000, 0.000000, -0.015744) 13 O ( 0.000000, 0.000000, 0.009548) 14 O ( 0.000000, 0.000000, -0.023881) 15 O ( 0.000000, 0.000000, 0.020092) 16 O ( 0.000000, 0.000000, 0.020093) 17 O ( 0.000000, 0.000000, 0.006406) 18 O ( 0.000000, 0.000000, -0.000808) 19 O ( 0.000000, 0.000000, 0.001256) 20 O ( 0.000000, 0.000000, 0.001221) 21 O ( 0.000000, 0.000000, -0.008676) 22 O ( 0.000000, 0.000000, -0.034342) 23 O ( 0.000000, 0.000000, 0.000215) 24 O ( 0.000000, 0.000000, 0.000319) 25 O ( 0.000000, 0.000000, -0.092828) 26 O ( 0.000000, 0.000000, -0.025704) 27 O ( 0.000000, 0.000000, -0.025519) 28 O ( 0.000000, 0.000000, 0.011967) 29 O ( 0.000000, 0.000000, -0.026883) 30 O ( 0.000000, 0.000000, 0.020678) 31 O ( 0.000000, 0.000000, 0.020693) 32 O ( 0.000000, 0.000000, 0.009976) 33 O ( 0.000000, 0.000000, -0.002489) 34 O ( 0.000000, 0.000000, 0.000269) 35 O ( 0.000000, 0.000000, 0.000244) 36 O ( 0.000000, 0.000000, 0.123261) 37 O ( 0.000000, 0.000000, 0.014814) 38 O ( 0.000000, 0.000000, 0.001942) 39 O ( 0.000000, 0.000000, 0.002015) 40 O ( 0.000000, 0.000000, 0.083975) 41 O ( 0.000000, 0.000000, 0.007290) 42 O ( 0.000000, 0.000000, 0.007276) 43 O ( 0.000000, 0.000000, -0.168183) 44 O ( 0.000000, 0.000000, -0.157934) 45 O ( 0.000000, 0.000000, -0.156635) 46 Ru ( 0.000000, 0.000000, 0.277404) 47 Ru ( 0.000000, 0.000000, -0.651654) 48 Ru ( 0.000000, 0.000000, 0.084415) 49 Ru ( 0.000000, 0.000000, -0.050528) 50 Ru ( 0.000000, 0.000000, 0.127098) 51 Ru ( 0.000000, 0.000000, 0.164336) 52 Ru ( 0.000000, 0.000000, 0.030633) 53 Ru ( 0.000000, 0.000000, -0.169465) 54 Ru ( 0.000000, 0.000000, 0.281739) 55 Ru ( 0.000000, 0.000000, -0.599881) 56 Ru ( 0.000000, 0.000000, 0.068950) 57 Ru ( 0.000000, 0.000000, -0.036908) 58 Ru ( 0.000000, 0.000000, -0.041009) 59 Ru ( 0.000000, 0.000000, 0.172695) 60 Ru ( 0.000000, 0.000000, 0.304529) 61 Ru ( 0.000000, 0.000000, -0.666429) 62 Ru ( 0.000000, 0.000000, 0.094653) 63 Ru ( 0.000000, 0.000000, -0.070651) 64 Ru ( 0.000000, 0.000000, -0.044471) 65 Ru ( 0.000000, 0.000000, 0.062493) 66 Ru ( 0.000000, 0.000000, -0.001173) 67 O ( 0.000000, 0.000000, 0.016072) 68 O ( 0.000000, 0.000000, 0.011007) 69 O ( 0.000000, 0.000000, -0.015572) 70 Ni ( 0.000000, 0.000000, 0.633394) 71 Ni ( 0.000000, 0.000000, 0.008861) 72 Ni ( 0.000000, 0.000000, -1.045606) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.155454 Potential: -535.830273 External: +0.000000 XC: -383.837742 Entropy (-ST): -0.348184 Local: +23.784164 -------------------------- Free energy: -513.076581 Extrapolated: -512.902489 Dipole-layer corrected work functions: 5.628731, 6.449286 eV Spin contamination: 3.241916 electrons Fermi level: -6.03901 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07673 0.22671 -6.18985 0.31778 0 338 -6.01805 0.13223 -6.12853 0.28566 0 339 -6.00181 0.10738 -6.08387 0.23680 0 340 -5.95591 0.05316 -6.01933 0.13429 1 337 -6.06777 0.21332 -6.15086 0.30117 1 338 -6.00763 0.11602 -6.11483 0.27334 1 339 -5.96537 0.06217 -6.01567 0.12846 1 340 -5.89872 0.01901 -5.99723 0.10082 No gap Forces in eV/Ang: 0 O -0.00004 0.06432 -0.38319 1 O 0.00008 -0.01760 0.36506 2 O -0.48529 0.00105 -0.68096 3 O 0.48536 0.00108 -0.68084 4 O 0.00002 -0.02857 0.00191 5 O -0.00121 0.02656 0.39055 6 O -0.00920 0.01501 -0.09222 7 O 0.00880 0.01457 -0.09372 8 O -0.00224 0.05877 0.01375 9 O -0.00112 0.02354 0.24504 10 O -0.01551 -0.09823 0.10700 11 O 0.01232 -0.09864 0.10500 12 O 0.11244 0.15846 0.09744 13 O -0.00024 -0.06012 -0.34536 14 O 0.00055 0.04248 0.37423 15 O -0.47099 0.00222 -0.68201 16 O 0.47112 0.00233 -0.68203 17 O 0.00222 -0.00186 0.00191 18 O -0.00131 0.02931 0.40648 19 O -0.03966 -0.03522 -0.06879 20 O 0.03938 -0.03551 -0.07063 21 O -0.00362 0.57915 -0.33446 22 O 0.00218 -0.01889 -0.22356 23 O -0.01845 -0.05975 -0.01673 24 O 0.01952 -0.06018 -0.01578 25 O 0.00430 0.37623 -0.21642 26 O 0.13407 -0.07401 0.23243 27 O -0.13137 -0.08600 0.23185 28 O 0.00004 0.02112 -0.33951 29 O 0.00050 -0.03847 0.37570 30 O -0.48781 -0.00322 -0.68441 31 O 0.48768 -0.00332 -0.68436 32 O 0.00241 0.03408 0.03006 33 O -0.00281 0.00451 0.44576 34 O -0.00039 0.01664 -0.06512 35 O 0.00018 0.01730 -0.06628 36 O -0.00284 -0.12950 -0.03358 37 O 0.00538 0.02062 0.21170 38 O 0.01243 -0.01267 0.04297 39 O -0.01240 -0.01365 0.04204 40 O 0.00258 0.03478 -0.00020 41 O -0.07472 -0.04289 0.16353 42 O 0.06703 -0.03168 0.16173 43 O 0.00007 0.00211 1.59469 44 O -0.00000 -0.01146 1.65686 45 O 0.00012 0.00947 1.63225 46 Ru 0.00001 -0.00179 1.69408 47 Ru -0.00023 -0.01851 -2.52894 48 Ru -0.00056 0.03790 0.42527 49 Ru 0.00049 -0.03429 -0.27357 50 Ru -0.00152 -0.08092 0.17130 51 Ru -0.00075 -0.19131 -0.33511 52 Ru -0.00202 -0.46835 0.16154 53 Ru -0.00203 -0.04798 0.14392 54 Ru 0.00004 -0.01300 1.67161 55 Ru -0.00047 0.02258 -2.47275 56 Ru -0.00167 -0.01622 0.59605 57 Ru 0.00074 0.06553 -0.31642 58 Ru 0.00010 0.09234 -0.23864 59 Ru -0.00108 0.09842 -0.29106 60 Ru -0.00001 0.01412 1.65618 61 Ru -0.00005 0.00409 -2.51105 62 Ru -0.00145 -0.01675 0.41391 63 Ru 0.00039 -0.06214 -0.30299 64 Ru -0.00078 -0.13318 -0.28567 65 Ru -0.00163 0.03239 0.04838 66 Ru 0.00277 0.30309 0.07491 67 O 0.03460 0.14939 0.07714 68 O -0.00287 -0.20509 -0.01855 69 O -0.12853 0.17596 0.10210 70 Ni -0.00126 -0.13548 -0.00405 71 Ni -0.00065 0.05767 0.04835 72 Ni 0.00214 -0.20749 -1.07686 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197277 0.014804 20.156837 ( 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 -0.002613 0.031996 23.457441 ( 0.0000, 0.0000, 0.0000) 9 O 3.196217 0.005212 22.745132 ( 0.0000, 0.0000, 0.0000) 10 O 1.238893 1.535501 21.421421 ( 0.0000, 0.0000, 0.0000) 11 O 5.154923 1.535561 21.421346 ( 0.0000, 0.0000, 0.0000) 12 O 4.430771 1.540873 24.726544 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196793 3.103624 20.188659 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001542 3.112953 23.357972 ( 0.0000, 0.0000, 0.0000) 22 O 3.195253 3.101283 22.609548 ( 0.0000, 0.0000, 0.0000) 23 O 1.244810 4.648321 21.409253 ( 0.0000, 0.0000, 0.0000) 24 O 5.147655 4.647559 21.408544 ( 0.0000, 0.0000, 0.0000) 25 O -0.009026 3.054746 25.811315 ( 0.0000, 0.0000, 0.0000) 26 O 4.403730 4.688392 24.627121 ( 0.0000, 0.0000, 0.0000) 27 O 1.983697 4.686895 24.624560 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196808 6.199530 20.167941 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003421 6.174756 23.262014 ( 0.0000, 0.0000, 0.0000) 37 O 3.195992 6.216469 22.651121 ( 0.0000, 0.0000, 0.0000) 38 O 1.247656 7.784120 21.411775 ( 0.0000, 0.0000, 0.0000) 39 O 5.145193 7.784648 21.411009 ( 0.0000, 0.0000, 0.0000) 40 O -0.003481 6.219445 25.703694 ( 0.0000, 0.0000, 0.0000) 41 O 4.439443 7.737655 24.602801 ( 0.0000, 0.0000, 0.0000) 42 O 1.948775 7.741615 24.600648 ( 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 -0.000931 -0.010589 21.436977 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197014 1.527797 21.475969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194446 -0.003218 24.853486 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003626 1.678335 24.612633 ( 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 -0.000948 3.083556 21.423086 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196186 4.678658 21.458947 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001363 6.208797 21.435508 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196597 7.778853 21.447256 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193357 6.160950 24.943264 ( 0.0000, 0.0000, 0.0000) 67 O 3.183250 6.219620 26.614336 ( 0.0000, 0.0000, 0.0000) 68 O 3.198925 -0.068519 26.552446 ( 0.0000, 0.0000, 0.0000) 69 O 1.957402 1.540678 24.729817 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003538 7.679909 24.540902 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003693 4.726554 24.595761 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194013 3.126771 24.618901 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:08:11 -2.03 +inf -513.306634 3 1 -1.0272 iter: 2 15:09:06 -2.48 -2.37 -515.816138 4 1 -1.5400 iter: 3 15:10:01 -2.76 -1.81 -513.265154 3 1 -0.8297 iter: 4 15:10:56 -3.44 -2.38 -513.020178 2 1 -1.3068 iter: 5 15:11:52 -4.03 -2.71 -512.984878 2 1 -1.4179 iter: 6 15:12:46 -4.00 -2.91 -512.967882 3 1 -1.4481 iter: 7 15:13:41 -4.56 -3.05 -512.958213 2 1 -1.4764 iter: 8 15:14:35 -4.44 -3.19 -512.948537 2 1 -1.5981 iter: 9 15:15:30 -4.51 -3.26 -512.964216 2 1 -1.5614 iter: 10 15:16:24 -4.54 -3.29 -512.953619 2 1 -1.6735 iter: 11 15:17:20 -4.04 -3.28 -512.941139 2 1 -1.9002 iter: 12 15:18:15 -4.04 -3.15 -512.943070 2 1 -1.9685 iter: 13 15:19:10 -4.73 -3.07 -512.944028 2 1 -1.9271 iter: 14 15:20:06 -4.60 -3.07 -512.946050 2 1 -1.7848 iter: 15 15:21:00 -4.16 -3.13 -513.004288 3 1 -1.6540 iter: 16 15:21:55 -3.79 -2.68 -513.009406 3 1 -1.9158 iter: 17 15:22:49 -3.92 -2.66 -512.939797 2 1 -1.8573 iter: 18 15:23:44 -4.36 -3.18 -512.931770 2 1 -1.9192 iter: 19 15:24:40 -4.30 -3.41 -512.940424 2 1 -1.8841 iter: 20 15:25:35 -4.44 -3.37 -512.957235 2 1 -1.9851 iter: 21 15:26:30 -4.80 -3.39 -512.959244 2 1 -1.9612 iter: 22 15:27:25 -4.37 -3.40 -512.976446 2 1 -1.9983 iter: 23 15:28:20 -3.34 -3.21 -512.983679 2 1 -1.9606 iter: 24 15:29:14 -3.70 -3.13 -512.992266 2 1 -1.9543 iter: 25 15:30:09 -4.70 -3.16 -512.990958 2 1 -1.9179 iter: 26 15:31:04 -4.29 -3.18 -513.016708 3 1 -1.8720 iter: 27 15:31:59 -4.32 -2.85 -512.992600 3 1 -1.8487 iter: 28 15:32:54 -4.36 -3.02 -512.976866 3 1 -1.8349 iter: 29 15:33:50 -4.51 -3.28 -512.972935 2 1 -1.8005 iter: 30 15:34:45 -4.96 -3.43 -512.972861 2 1 -1.7959 iter: 31 15:35:39 -5.11 -3.43 -512.975810 3 1 -1.7493 iter: 32 15:36:33 -5.23 -3.28 -512.972826 2 1 -1.7559 iter: 33 15:37:28 -5.36 -3.55 -512.972831 2 1 -1.7279 iter: 34 15:38:23 -5.02 -3.59 -512.973095 2 1 -1.6547 iter: 35 15:39:18 -5.05 -3.59 -512.974811 3 1 -1.6011 iter: 36 15:40:13 -5.44 -3.44 -512.972991 2 1 -1.6237 iter: 37 15:41:08 -5.46 -3.59 -512.972638 2 1 -1.5996 iter: 38 15:42:04 -5.52 -3.77 -512.972662 2 1 -1.5883 iter: 39 15:42:59 -5.54 -3.83 -512.973068 2 1 -1.5460 iter: 40 15:43:53 -5.95 -3.82 -512.972931 2 1 -1.5475 iter: 41 15:44:47 -6.10 -3.78 -512.972763 2 1 -1.5347 iter: 42 15:45:42 -6.24 -3.96 -512.972781 2 1 -1.5247 iter: 43 15:46:36 -5.92 -4.00 -512.973045 2 1 -1.4776 iter: 44 15:47:31 -6.04 -3.98 -512.973553 2 1 -1.4574 iter: 45 15:48:26 -6.64 -3.85 -512.973132 2 1 -1.4772 iter: 46 15:49:21 -6.72 -3.95 -512.972971 2 1 -1.4844 iter: 47 15:50:17 -6.40 -4.02 -512.972984 2 1 -1.4872 Converged after 47 iterations. Dipole moment: (-54.350006, -42.358337, -0.276907) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.496341) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005231) 1 O ( 0.000000, 0.000000, -0.028211) 2 O ( 0.000000, 0.000000, 0.019194) 3 O ( 0.000000, 0.000000, 0.019200) 4 O ( 0.000000, 0.000000, 0.020559) 5 O ( 0.000000, 0.000000, -0.007482) 6 O ( 0.000000, 0.000000, -0.000020) 7 O ( 0.000000, 0.000000, -0.000046) 8 O ( 0.000000, 0.000000, 0.004397) 9 O ( 0.000000, 0.000000, 0.010853) 10 O ( 0.000000, 0.000000, 0.007298) 11 O ( 0.000000, 0.000000, 0.007331) 12 O ( 0.000000, 0.000000, -0.013704) 13 O ( 0.000000, 0.000000, 0.009466) 14 O ( 0.000000, 0.000000, -0.024095) 15 O ( 0.000000, 0.000000, 0.019638) 16 O ( 0.000000, 0.000000, 0.019637) 17 O ( 0.000000, 0.000000, 0.006817) 18 O ( 0.000000, 0.000000, -0.000376) 19 O ( 0.000000, 0.000000, 0.001265) 20 O ( 0.000000, 0.000000, 0.001234) 21 O ( 0.000000, 0.000000, -0.007486) 22 O ( 0.000000, 0.000000, -0.032220) 23 O ( 0.000000, 0.000000, 0.000456) 24 O ( 0.000000, 0.000000, 0.000552) 25 O ( 0.000000, 0.000000, -0.081880) 26 O ( 0.000000, 0.000000, -0.028098) 27 O ( 0.000000, 0.000000, -0.027930) 28 O ( 0.000000, 0.000000, 0.011582) 29 O ( 0.000000, 0.000000, -0.027182) 30 O ( 0.000000, 0.000000, 0.019643) 31 O ( 0.000000, 0.000000, 0.019659) 32 O ( 0.000000, 0.000000, 0.010673) 33 O ( 0.000000, 0.000000, -0.002105) 34 O ( 0.000000, 0.000000, 0.000185) 35 O ( 0.000000, 0.000000, 0.000164) 36 O ( 0.000000, 0.000000, 0.122956) 37 O ( 0.000000, 0.000000, 0.013411) 38 O ( 0.000000, 0.000000, 0.002353) 39 O ( 0.000000, 0.000000, 0.002419) 40 O ( 0.000000, 0.000000, 0.085217) 41 O ( 0.000000, 0.000000, 0.007433) 42 O ( 0.000000, 0.000000, 0.007421) 43 O ( 0.000000, 0.000000, -0.167679) 44 O ( 0.000000, 0.000000, -0.156941) 45 O ( 0.000000, 0.000000, -0.156206) 46 Ru ( 0.000000, 0.000000, 0.258295) 47 Ru ( 0.000000, 0.000000, -0.649239) 48 Ru ( 0.000000, 0.000000, 0.079064) 49 Ru ( 0.000000, 0.000000, -0.042240) 50 Ru ( 0.000000, 0.000000, 0.132042) 51 Ru ( 0.000000, 0.000000, 0.179523) 52 Ru ( 0.000000, 0.000000, 0.025658) 53 Ru ( 0.000000, 0.000000, -0.124316) 54 Ru ( 0.000000, 0.000000, 0.275015) 55 Ru ( 0.000000, 0.000000, -0.591739) 56 Ru ( 0.000000, 0.000000, 0.066114) 57 Ru ( 0.000000, 0.000000, -0.030726) 58 Ru ( 0.000000, 0.000000, -0.048387) 59 Ru ( 0.000000, 0.000000, 0.174232) 60 Ru ( 0.000000, 0.000000, 0.293035) 61 Ru ( 0.000000, 0.000000, -0.665924) 62 Ru ( 0.000000, 0.000000, 0.092765) 63 Ru ( 0.000000, 0.000000, -0.066279) 64 Ru ( 0.000000, 0.000000, -0.044059) 65 Ru ( 0.000000, 0.000000, 0.056887) 66 Ru ( 0.000000, 0.000000, 0.001481) 67 O ( 0.000000, 0.000000, 0.019200) 68 O ( 0.000000, 0.000000, 0.008095) 69 O ( 0.000000, 0.000000, -0.013537) 70 Ni ( 0.000000, 0.000000, 0.637352) 71 Ni ( 0.000000, 0.000000, -0.008701) 72 Ni ( 0.000000, 0.000000, -1.043804) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.483478 Potential: -536.055908 External: +0.000000 XC: -384.015610 Entropy (-ST): -0.346058 Local: +23.788085 -------------------------- Free energy: -513.146013 Extrapolated: -512.972984 Dipole-layer corrected work functions: 5.629296, 6.469408 eV Spin contamination: 3.203484 electrons Fermi level: -6.04935 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08969 0.23048 -6.19255 0.31534 0 338 -6.03418 0.14157 -6.13604 0.28330 0 339 -6.01071 0.10529 -6.09529 0.23826 0 340 -5.96168 0.04920 -6.02944 0.13391 1 337 -6.07811 0.21331 -6.16141 0.30130 1 338 -6.02196 0.12212 -6.12486 0.27303 1 339 -5.97528 0.06174 -6.02493 0.12676 1 340 -5.90883 0.01892 -6.00548 0.09790 No gap Forces in eV/Ang: 0 O -0.00006 0.06497 -0.38463 1 O 0.00009 -0.01750 0.37109 2 O -0.48153 0.00348 -0.68204 3 O 0.48162 0.00350 -0.68194 4 O -0.00008 -0.04563 0.01055 5 O -0.00122 0.01617 0.40884 6 O -0.00938 0.01655 -0.09184 7 O 0.00898 0.01616 -0.09330 8 O -0.00210 0.01348 -0.02312 9 O 0.00317 0.02358 0.24166 10 O -0.02433 -0.06770 0.08678 11 O 0.02011 -0.06709 0.08376 12 O 0.08797 0.17267 0.02529 13 O -0.00024 -0.06472 -0.34893 14 O 0.00052 0.04474 0.37184 15 O -0.46372 0.00083 -0.68332 16 O 0.46384 0.00093 -0.68333 17 O 0.00313 -0.01406 -0.07580 18 O -0.00130 0.01166 0.38375 19 O -0.03894 -0.03706 -0.06812 20 O 0.03867 -0.03737 -0.06990 21 O -0.00034 0.51722 -0.26352 22 O 0.00275 -0.04836 -0.02905 23 O -0.00170 -0.04312 -0.06057 24 O 0.00257 -0.04305 -0.05967 25 O 0.00363 0.39242 -0.23833 26 O 0.11478 -0.05714 0.19841 27 O -0.11459 -0.06712 0.19146 28 O 0.00005 0.01934 -0.34064 29 O 0.00045 -0.03979 0.37811 30 O -0.48625 -0.00430 -0.68563 31 O 0.48610 -0.00441 -0.68557 32 O 0.00259 0.06078 0.04114 33 O -0.00279 0.00330 0.42257 34 O 0.00383 0.01636 -0.06493 35 O -0.00406 0.01700 -0.06608 36 O -0.00159 -0.09302 -0.02937 37 O 0.00637 0.01326 0.18420 38 O 0.01174 -0.01812 0.03577 39 O -0.01110 -0.01917 0.03495 40 O 0.00190 0.00944 -0.01292 41 O -0.05940 -0.05352 0.17937 42 O 0.06091 -0.04855 0.17440 43 O 0.00007 0.00373 1.58627 44 O 0.00000 -0.01023 1.65127 45 O 0.00013 0.00698 1.62592 46 Ru 0.00001 -0.00110 1.70138 47 Ru -0.00024 -0.02191 -2.52976 48 Ru -0.00055 0.04100 0.39238 49 Ru 0.00047 -0.04075 -0.27947 50 Ru -0.00172 -0.06108 0.14649 51 Ru -0.00070 -0.12181 -0.34104 52 Ru -0.00450 -0.44889 0.17387 53 Ru -0.00092 -0.21545 0.37057 54 Ru 0.00003 -0.01713 1.67032 55 Ru -0.00045 0.02021 -2.47037 56 Ru -0.00159 -0.01299 0.58808 57 Ru 0.00075 0.06707 -0.33923 58 Ru -0.00014 0.11203 -0.21801 59 Ru -0.00036 0.03485 -0.29093 60 Ru -0.00001 0.01722 1.65887 61 Ru -0.00002 0.00911 -2.51440 62 Ru -0.00132 -0.02493 0.38966 63 Ru 0.00042 -0.04617 -0.31569 64 Ru -0.00087 -0.11241 -0.23222 65 Ru -0.00133 0.01638 0.07605 66 Ru 0.00348 0.26316 0.15012 67 O 0.03453 0.14554 0.05878 68 O -0.00399 -0.17827 -0.00241 69 O -0.07460 0.17539 0.00527 70 Ni -0.00231 -0.00112 0.07184 71 Ni -0.00111 0.01832 0.00345 72 Ni 0.00221 -0.18473 -0.82104 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197267 0.015108 20.156120 ( 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 -0.002737 0.033943 23.467284 ( 0.0000, 0.0000, 0.0000) 9 O 3.196256 0.005673 22.752050 ( 0.0000, 0.0000, 0.0000) 10 O 1.237974 1.532657 21.423542 ( 0.0000, 0.0000, 0.0000) 11 O 5.155744 1.532711 21.423411 ( 0.0000, 0.0000, 0.0000) 12 O 4.434879 1.542568 24.733829 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196846 3.103482 20.189411 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001534 3.125400 23.353061 ( 0.0000, 0.0000, 0.0000) 22 O 3.195344 3.100557 22.597708 ( 0.0000, 0.0000, 0.0000) 23 O 1.244730 4.647319 21.408086 ( 0.0000, 0.0000, 0.0000) 24 O 5.147735 4.646558 21.407396 ( 0.0000, 0.0000, 0.0000) 25 O -0.009113 3.063964 25.806794 ( 0.0000, 0.0000, 0.0000) 26 O 4.405317 4.686736 24.636724 ( 0.0000, 0.0000, 0.0000) 27 O 1.982217 4.685016 24.634026 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196844 6.199013 20.167560 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003433 6.168859 23.257427 ( 0.0000, 0.0000, 0.0000) 37 O 3.196131 6.216759 22.656373 ( 0.0000, 0.0000, 0.0000) 38 O 1.248084 7.783984 21.412575 ( 0.0000, 0.0000, 0.0000) 39 O 5.144751 7.784485 21.411799 ( 0.0000, 0.0000, 0.0000) 40 O -0.003412 6.220168 25.702947 ( 0.0000, 0.0000, 0.0000) 41 O 4.441529 7.737173 24.608653 ( 0.0000, 0.0000, 0.0000) 42 O 1.946721 7.741335 24.606458 ( 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 -0.000973 -0.012348 21.439529 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197002 1.523115 21.471418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194383 -0.007472 24.856091 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003653 1.687694 24.606565 ( 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 -0.000954 3.082869 21.417552 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196174 4.681597 21.454901 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001391 6.205916 21.430039 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196566 7.779306 21.448901 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193432 6.160054 24.946838 ( 0.0000, 0.0000, 0.0000) 67 O 3.184127 6.224466 26.616340 ( 0.0000, 0.0000, 0.0000) 68 O 3.198825 -0.074594 26.553772 ( 0.0000, 0.0000, 0.0000) 69 O 1.953403 1.542577 24.736900 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003570 7.674522 24.538595 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003695 4.729924 24.598007 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194122 3.121586 24.579239 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:52:46 -2.06 +inf -513.626305 4 1 -0.7541 iter: 2 15:53:41 -2.33 -2.24 -519.462884 3 1 -1.4705 iter: 3 15:54:35 -2.58 -1.64 -513.336503 3 1 -0.6460 iter: 4 15:55:30 -3.34 -2.36 -513.047131 2 1 -1.2787 iter: 5 15:56:26 -4.02 -2.78 -513.028888 3 1 -1.3913 iter: 6 15:57:21 -3.84 -2.92 -513.043263 3 1 -1.4953 iter: 7 15:58:17 -4.15 -2.82 -512.999737 3 1 -1.4394 iter: 8 15:59:12 -4.09 -3.11 -512.980686 3 1 -1.4138 iter: 9 16:00:07 -4.34 -3.12 -512.990603 2 1 -1.4663 iter: 10 16:01:01 -4.00 -3.09 -513.025175 2 1 -1.6029 iter: 11 16:01:56 -4.10 -2.77 -512.998200 2 1 -1.4585 iter: 12 16:02:51 -4.17 -3.09 -513.003893 2 1 -1.5888 iter: 13 16:03:46 -4.75 -3.08 -513.000884 2 1 -1.6416 iter: 14 16:04:41 -5.06 -3.11 -512.994546 2 1 -1.6202 iter: 15 16:05:37 -4.84 -3.18 -512.989766 2 1 -1.6523 iter: 16 16:06:32 -4.30 -3.15 -512.981292 2 1 -1.7705 iter: 17 16:07:27 -4.25 -3.00 -512.981013 2 1 -1.8485 iter: 18 16:08:22 -4.31 -2.92 -512.981685 2 1 -1.7742 iter: 19 16:09:16 -3.84 -3.21 -512.957411 3 1 -1.8775 iter: 20 16:10:10 -3.96 -3.09 -512.984222 3 1 -1.8708 iter: 21 16:11:06 -4.56 -2.78 -512.985072 2 1 -1.8249 iter: 22 16:12:01 -3.75 -2.79 -512.954077 3 1 -1.9128 iter: 23 16:12:56 -3.97 -3.04 -512.998170 3 1 -1.7203 iter: 24 16:13:52 -4.49 -2.72 -513.003889 2 1 -1.6442 iter: 25 16:14:47 -4.33 -2.70 -512.993080 3 1 -1.5165 iter: 26 16:15:43 -4.09 -2.74 -512.970014 3 1 -1.6269 iter: 27 16:16:38 -3.80 -3.00 -512.993986 3 1 -1.6859 iter: 28 16:17:33 -3.83 -2.81 -512.979047 3 1 -1.6409 iter: 29 16:18:27 -4.30 -2.84 -512.961258 2 1 -1.8402 iter: 30 16:19:22 -4.55 -3.15 -512.947075 2 1 -1.6730 iter: 31 16:20:17 -4.36 -3.20 -512.939411 3 1 -1.4533 iter: 32 16:21:12 -4.09 -3.08 -512.983940 3 1 -1.1467 iter: 33 16:22:07 -4.78 -2.91 -512.971329 2 1 -1.1690 iter: 34 16:23:00 -4.07 -2.94 -512.911905 3 1 -1.2823 iter: 35 16:23:56 -3.81 -3.10 -512.912208 3 1 -1.4745 iter: 36 16:24:51 -4.01 -3.03 -512.931776 3 1 -1.2420 iter: 37 16:25:46 -3.92 -2.82 -512.905699 3 1 -1.1104 iter: 38 16:26:40 -4.10 -2.97 -512.946301 3 1 -1.5084 iter: 39 16:27:35 -3.68 -3.02 -512.914298 3 1 -0.6832 iter: 40 16:28:30 -3.50 -2.87 -512.966307 3 1 -0.4379 iter: 41 16:29:26 -3.68 -2.83 -512.930254 3 1 -0.8315 iter: 42 16:30:21 -3.44 -2.92 -513.069874 3 1 -1.0244 iter: 43 16:31:17 -3.47 -2.52 -512.924178 3 1 -1.0507 iter: 44 16:32:12 -3.68 -3.04 -512.944346 2 1 -1.3751 iter: 45 16:33:06 -3.94 -3.03 -512.927976 3 1 -0.6910 iter: 46 16:34:01 -4.01 -2.88 -512.922549 3 1 -0.5472 iter: 47 16:34:56 -4.10 -2.88 -512.916183 3 1 -1.0538 iter: 48 16:35:50 -3.71 -3.09 -512.904015 3 1 -0.3787 iter: 49 16:36:46 -3.10 -2.88 -512.842101 3 1 +0.0171 iter: 50 16:37:41 -2.94 -2.77 -512.902258 3 1 -0.7752 iter: 51 16:38:37 -2.56 -3.03 -513.035674 3 1 -1.6197 iter: 52 16:39:32 -3.08 -2.96 -512.884449 3 1 -0.2419 iter: 53 16:40:28 -2.42 -2.91 -512.469853 2 1 +0.5288 iter: 54 16:41:23 -2.25 -2.81 -512.899522 3 1 -0.6531 iter: 55 16:42:17 -2.46 -2.98 -513.113370 2 1 -1.2127 iter: 56 16:43:12 -3.54 -2.50 -512.873572 3 1 -0.5592 iter: 57 16:44:06 -3.80 -3.05 -512.891921 2 1 -0.3588 iter: 58 16:45:01 -3.84 -2.89 -513.029669 3 1 -0.4585 iter: 59 16:45:57 -3.81 -2.53 -512.898303 3 1 -0.7504 iter: 60 16:46:52 -4.50 -2.95 -512.883498 3 1 -0.5644 iter: 61 16:47:48 -4.18 -3.00 -512.878705 3 1 -0.2593 iter: 62 16:48:43 -3.35 -2.92 -512.956083 3 1 -1.1041 iter: 63 16:49:38 -3.13 -2.92 -512.860381 3 1 -0.0688 iter: 64 16:50:32 -2.41 -2.94 -512.300466 2 1 +0.5047 iter: 65 16:51:26 -2.16 -2.75 -512.977341 3 1 -0.4373 iter: 66 16:52:22 -2.67 -2.63 -512.995882 2 1 -0.6766 iter: 67 16:53:17 -3.53 -2.64 -512.892197 3 1 -0.5014 iter: 68 16:54:12 -3.83 -3.09 -512.962068 2 1 -0.5144 iter: 69 16:55:08 -4.14 -2.69 -512.926450 3 1 -0.6180 iter: 70 16:56:03 -3.98 -2.78 -512.880705 3 1 -0.6007 iter: 71 16:56:58 -3.92 -2.85 -512.879416 3 1 -0.9896 iter: 72 16:57:53 -3.85 -2.97 -512.863806 3 1 -0.1984 iter: 73 16:58:47 -3.71 -2.99 -512.863310 3 1 +0.1158 iter: 74 16:59:42 -3.43 -2.80 -512.942060 3 1 -1.0039 iter: 75 17:00:36 -1.23 -2.79 -508.940603 3 1 +4.5499 iter: 76 17:01:31 -0.94 -2.33 -512.841833 3 1 -2.1864 iter: 77 17:02:26 -1.20 -2.68 -513.014622 3 1 -2.3375 iter: 78 17:03:21 -1.73 -2.97 -513.161038 3 1 -2.1481 iter: 79 17:04:16 -2.22 -2.55 -513.079608 3 1 -2.3728 iter: 80 17:05:11 -2.50 -2.89 -513.109952 3 1 -2.4052 iter: 81 17:06:06 -2.85 -2.84 -513.116870 3 1 -2.3922 iter: 82 17:07:01 -3.62 -2.76 -513.095649 2 1 -2.3433 iter: 83 17:07:56 -3.97 -2.87 -513.078409 2 1 -2.2892 iter: 84 17:08:51 -3.67 -2.98 -513.048621 3 1 -2.1848 iter: 85 17:09:45 -3.64 -3.05 -513.065714 2 1 -2.1988 iter: 86 17:10:40 -4.12 -2.80 -513.072737 3 1 -2.0897 iter: 87 17:11:36 -4.08 -2.82 -513.041183 2 1 -2.0913 iter: 88 17:12:31 -4.56 -3.03 -513.038963 2 1 -2.0537 iter: 89 17:13:26 -4.35 -3.05 -513.037891 2 1 -1.9449 iter: 90 17:14:22 -4.20 -3.03 -513.070137 3 1 -1.8894 iter: 91 17:15:17 -4.37 -2.80 -513.034582 3 1 -1.8867 iter: 92 17:16:12 -4.81 -3.08 -513.030880 2 1 -1.8331 iter: 93 17:17:06 -4.83 -3.15 -513.030469 2 1 -1.7646 iter: 94 17:18:01 -4.94 -3.17 -513.032066 2 1 -1.6524 iter: 95 17:18:57 -5.42 -3.18 -513.031327 2 1 -1.6720 iter: 96 17:19:52 -5.30 -3.17 -513.029729 2 1 -1.6270 iter: 97 17:20:47 -4.82 -3.24 -513.028776 3 1 -1.5801 iter: 98 17:21:43 -4.90 -3.33 -513.029457 2 1 -1.5256 iter: 99 17:22:37 -5.55 -3.38 -513.028880 2 1 -1.5633 iter: 100 17:23:32 -5.04 -3.33 -513.027368 3 1 -1.5450 iter: 101 17:24:27 -5.08 -3.61 -513.027344 2 1 -1.5407 iter: 102 17:25:22 -5.16 -3.70 -513.028333 2 1 -1.5061 iter: 103 17:26:17 -5.67 -3.62 -513.027728 2 1 -1.5254 iter: 104 17:27:12 -5.77 -3.60 -513.027447 2 1 -1.5095 iter: 105 17:28:08 -5.82 -3.78 -513.027499 2 1 -1.5022 iter: 106 17:29:03 -5.65 -3.79 -513.028098 2 1 -1.4486 iter: 107 17:29:58 -6.07 -3.76 -513.027874 2 1 -1.4637 iter: 108 17:30:53 -6.15 -3.70 -513.027790 2 1 -1.4505 iter: 109 17:31:47 -5.95 -3.85 -513.027916 2 1 -1.4483 iter: 110 17:32:42 -6.11 -3.87 -513.027994 2 1 -1.4471 iter: 111 17:33:37 -6.00 -3.88 -513.027939 2 1 -1.4472 iter: 112 17:34:33 -5.98 -3.77 -513.028018 2 1 -1.4413 iter: 113 17:35:28 -6.22 -3.98 -513.027881 2 1 -1.4392 iter: 114 17:36:24 -6.25 -4.14 -513.027923 2 1 -1.4278 Converged after 114 iterations. Dipole moment: (-54.335247, -41.658550, -0.281836) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.433052) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006491) 1 O ( 0.000000, 0.000000, -0.028385) 2 O ( 0.000000, 0.000000, 0.018593) 3 O ( 0.000000, 0.000000, 0.018598) 4 O ( 0.000000, 0.000000, 0.021476) 5 O ( 0.000000, 0.000000, -0.006243) 6 O ( 0.000000, 0.000000, -0.000028) 7 O ( 0.000000, 0.000000, -0.000045) 8 O ( 0.000000, 0.000000, -0.000230) 9 O ( 0.000000, 0.000000, 0.010481) 10 O ( 0.000000, 0.000000, 0.006659) 11 O ( 0.000000, 0.000000, 0.006695) 12 O ( 0.000000, 0.000000, -0.011450) 13 O ( 0.000000, 0.000000, 0.009399) 14 O ( 0.000000, 0.000000, -0.024675) 15 O ( 0.000000, 0.000000, 0.018909) 16 O ( 0.000000, 0.000000, 0.018908) 17 O ( 0.000000, 0.000000, 0.007718) 18 O ( 0.000000, 0.000000, -0.000891) 19 O ( 0.000000, 0.000000, 0.001223) 20 O ( 0.000000, 0.000000, 0.001194) 21 O ( 0.000000, 0.000000, -0.003094) 22 O ( 0.000000, 0.000000, -0.031698) 23 O ( 0.000000, 0.000000, 0.000441) 24 O ( 0.000000, 0.000000, 0.000530) 25 O ( 0.000000, 0.000000, -0.046515) 26 O ( 0.000000, 0.000000, -0.031967) 27 O ( 0.000000, 0.000000, -0.031838) 28 O ( 0.000000, 0.000000, 0.011953) 29 O ( 0.000000, 0.000000, -0.027532) 30 O ( 0.000000, 0.000000, 0.018943) 31 O ( 0.000000, 0.000000, 0.018959) 32 O ( 0.000000, 0.000000, 0.011455) 33 O ( 0.000000, 0.000000, -0.002613) 34 O ( 0.000000, 0.000000, 0.000125) 35 O ( 0.000000, 0.000000, 0.000109) 36 O ( 0.000000, 0.000000, 0.119117) 37 O ( 0.000000, 0.000000, 0.011810) 38 O ( 0.000000, 0.000000, 0.001608) 39 O ( 0.000000, 0.000000, 0.001664) 40 O ( 0.000000, 0.000000, 0.076456) 41 O ( 0.000000, 0.000000, 0.007578) 42 O ( 0.000000, 0.000000, 0.007555) 43 O ( 0.000000, 0.000000, -0.166031) 44 O ( 0.000000, 0.000000, -0.157144) 45 O ( 0.000000, 0.000000, -0.156357) 46 Ru ( 0.000000, 0.000000, 0.250547) 47 Ru ( 0.000000, 0.000000, -0.642025) 48 Ru ( 0.000000, 0.000000, 0.075422) 49 Ru ( 0.000000, 0.000000, -0.028607) 50 Ru ( 0.000000, 0.000000, 0.099016) 51 Ru ( 0.000000, 0.000000, 0.196416) 52 Ru ( 0.000000, 0.000000, 0.027542) 53 Ru ( 0.000000, 0.000000, -0.002455) 54 Ru ( 0.000000, 0.000000, 0.265569) 55 Ru ( 0.000000, 0.000000, -0.600522) 56 Ru ( 0.000000, 0.000000, 0.065595) 57 Ru ( 0.000000, 0.000000, -0.029464) 58 Ru ( 0.000000, 0.000000, -0.057279) 59 Ru ( 0.000000, 0.000000, 0.166792) 60 Ru ( 0.000000, 0.000000, 0.283719) 61 Ru ( 0.000000, 0.000000, -0.660014) 62 Ru ( 0.000000, 0.000000, 0.093143) 63 Ru ( 0.000000, 0.000000, -0.060588) 64 Ru ( 0.000000, 0.000000, -0.034827) 65 Ru ( 0.000000, 0.000000, 0.053674) 66 Ru ( 0.000000, 0.000000, 0.004627) 67 O ( 0.000000, 0.000000, 0.022749) 68 O ( 0.000000, 0.000000, 0.012062) 69 O ( 0.000000, 0.000000, -0.011343) 70 Ni ( 0.000000, 0.000000, 0.633331) 71 Ni ( 0.000000, 0.000000, -0.070317) 72 Ni ( 0.000000, 0.000000, -1.050727) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.321103 Potential: -537.720525 External: +0.000000 XC: -384.252720 Entropy (-ST): -0.343845 Local: +23.796142 -------------------------- Free energy: -513.199845 Extrapolated: -513.027923 Dipole-layer corrected work functions: 5.627023, 6.482088 eV Spin contamination: 3.135760 electrons Fermi level: -6.05456 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09942 0.23680 -6.19947 0.31592 0 338 -6.04674 0.15367 -6.13666 0.27927 0 339 -6.01386 0.10236 -6.09988 0.23743 0 340 -5.96448 0.04722 -6.03174 0.12928 1 337 -6.08319 0.21312 -6.16545 0.30062 1 338 -6.03323 0.13165 -6.13153 0.27447 1 339 -5.97887 0.06013 -6.03139 0.12873 1 340 -5.91666 0.01988 -6.00837 0.09474 No gap Forces in eV/Ang: 0 O -0.00006 0.05904 -0.38130 1 O 0.00010 -0.01458 0.36591 2 O -0.49758 0.00518 -0.66838 3 O 0.49768 0.00517 -0.66829 4 O -0.00018 -0.05220 0.02746 5 O -0.00129 0.00509 0.41615 6 O -0.01248 0.01825 -0.09482 7 O 0.01206 0.01794 -0.09618 8 O -0.00490 -0.00230 -0.11311 9 O 0.00669 0.01017 0.23114 10 O -0.03461 -0.04771 0.07983 11 O 0.02969 -0.04682 0.07537 12 O 0.04326 0.18122 -0.06362 13 O -0.00021 -0.06653 -0.34701 14 O 0.00050 0.02740 0.37166 15 O -0.47547 0.00341 -0.67102 16 O 0.47560 0.00351 -0.67103 17 O 0.00285 -0.02845 -0.13371 18 O -0.00128 -0.00606 0.36416 19 O -0.03771 -0.03877 -0.06692 20 O 0.03744 -0.03909 -0.06858 21 O 0.00158 0.43401 -0.21703 22 O 0.01371 -0.06783 0.07990 23 O 0.01080 -0.03007 -0.10660 24 O -0.01052 -0.02924 -0.10652 25 O 0.00718 0.46384 -0.25405 26 O 0.06772 -0.04146 0.10275 27 O -0.07610 -0.04391 0.09025 28 O 0.00003 0.01794 -0.33901 29 O 0.00039 -0.02423 0.38300 30 O -0.49868 -0.00836 -0.67137 31 O 0.49851 -0.00846 -0.67131 32 O 0.00232 0.08387 0.06564 33 O -0.00271 0.00405 0.42315 34 O 0.00117 0.01563 -0.06786 35 O -0.00144 0.01623 -0.06895 36 O -0.00482 -0.02681 0.08767 37 O 0.00225 0.01531 0.14438 38 O 0.01330 -0.01261 0.04355 39 O -0.01207 -0.01381 0.04229 40 O 0.00163 0.02405 -0.03038 41 O -0.08017 -0.05530 0.16556 42 O 0.10001 -0.06003 0.15768 43 O 0.00006 0.00261 1.61426 44 O -0.00002 -0.02187 1.66728 45 O 0.00011 0.01984 1.64624 46 Ru -0.00000 -0.00026 1.70908 47 Ru -0.00024 -0.01007 -2.50624 48 Ru -0.00053 0.03839 0.36260 49 Ru 0.00049 -0.04975 -0.28322 50 Ru -0.00156 -0.04803 0.15721 51 Ru -0.00065 -0.06211 -0.27988 52 Ru -0.00356 -0.39278 0.13248 53 Ru 0.00162 -0.26936 0.49910 54 Ru 0.00003 -0.02000 1.68009 55 Ru -0.00042 0.01725 -2.45819 56 Ru -0.00146 -0.01582 0.57377 57 Ru 0.00080 0.06690 -0.36004 58 Ru -0.00051 0.12452 -0.13977 59 Ru 0.00046 -0.02880 -0.24271 60 Ru -0.00000 0.01906 1.66547 61 Ru -0.00001 -0.00043 -2.49884 62 Ru -0.00118 -0.02154 0.36940 63 Ru 0.00051 -0.03003 -0.32267 64 Ru -0.00021 -0.06643 -0.16067 65 Ru -0.00080 0.00121 0.11010 66 Ru 0.00426 0.20737 0.09450 67 O 0.02413 0.14813 0.11303 68 O -0.00539 -0.17362 0.04276 69 O -0.04547 0.16367 -0.07377 70 Ni -0.00214 0.08549 0.11439 71 Ni -0.00099 -0.03303 -0.05051 72 Ni 0.00610 -0.17090 -0.56260 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197256 0.015024 20.155774 ( 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 -0.002927 0.035679 23.475392 ( 0.0000, 0.0000, 0.0000) 9 O 3.196382 0.005996 22.760152 ( 0.0000, 0.0000, 0.0000) 10 O 1.236719 1.529801 21.426024 ( 0.0000, 0.0000, 0.0000) 11 O 5.156865 1.529858 21.425790 ( 0.0000, 0.0000, 0.0000) 12 O 4.438646 1.545358 24.739619 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196911 3.102984 20.188632 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001491 3.139150 23.347594 ( 0.0000, 0.0000, 0.0000) 22 O 3.195663 3.099189 22.587708 ( 0.0000, 0.0000, 0.0000) 23 O 1.244881 4.646333 21.405688 ( 0.0000, 0.0000, 0.0000) 24 O 5.147576 4.645589 21.405007 ( 0.0000, 0.0000, 0.0000) 25 O -0.009114 3.076776 25.800632 ( 0.0000, 0.0000, 0.0000) 26 O 4.406641 4.685076 24.645672 ( 0.0000, 0.0000, 0.0000) 27 O 1.980838 4.683226 24.642684 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196891 6.199275 20.167879 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003517 6.163683 23.254886 ( 0.0000, 0.0000, 0.0000) 37 O 3.196227 6.217173 22.661915 ( 0.0000, 0.0000, 0.0000) 38 O 1.248612 7.783853 21.413729 ( 0.0000, 0.0000, 0.0000) 39 O 5.144222 7.784318 21.412930 ( 0.0000, 0.0000, 0.0000) 40 O -0.003336 6.221230 25.701780 ( 0.0000, 0.0000, 0.0000) 41 O 4.442921 7.736364 24.615274 ( 0.0000, 0.0000, 0.0000) 42 O 1.945727 7.740569 24.612952 ( 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 -0.001021 -0.014204 21.443094 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.518923 21.466125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194312 -0.013093 24.858853 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003638 1.694998 24.604880 ( 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 -0.000968 3.083013 21.412284 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196175 4.683488 21.450131 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001410 6.203261 21.424618 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196538 7.779558 21.451633 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193542 6.159474 24.950185 ( 0.0000, 0.0000, 0.0000) 67 O 3.184997 6.230212 26.619740 ( 0.0000, 0.0000, 0.0000) 68 O 3.198676 -0.081618 26.555991 ( 0.0000, 0.0000, 0.0000) 69 O 1.949512 1.545193 24.742574 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003611 7.670722 24.537466 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003702 4.732454 24.599249 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194321 3.115595 24.539690 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:38:53 -2.09 +inf -513.497276 3 1 -0.8466 iter: 2 17:39:47 -2.43 -2.32 -517.379023 4 1 -1.3974 iter: 3 17:40:42 -2.68 -1.72 -513.300037 3 1 -0.7628 iter: 4 17:41:37 -3.43 -2.42 -513.080907 2 1 -1.2523 iter: 5 17:42:32 -4.11 -2.86 -513.071904 2 1 -1.3137 iter: 6 17:43:28 -3.88 -2.96 -513.086786 3 1 -1.4051 iter: 7 17:44:23 -4.47 -2.87 -513.055457 3 1 -1.3814 iter: 8 17:45:18 -4.54 -3.23 -513.059875 3 1 -1.4030 iter: 9 17:46:13 -3.97 -3.15 -513.075962 2 1 -1.4544 iter: 10 17:47:08 -4.01 -3.20 -513.081126 3 1 -1.4748 iter: 11 17:48:02 -4.71 -3.10 -513.076777 2 1 -1.4428 iter: 12 17:48:57 -4.30 -3.28 -513.075594 2 1 -1.4489 iter: 13 17:49:52 -4.71 -3.22 -513.071812 2 1 -1.4324 iter: 14 17:50:47 -4.86 -3.37 -513.072045 2 1 -1.4248 iter: 15 17:51:42 -5.03 -3.27 -513.070123 2 1 -1.3997 iter: 16 17:52:38 -5.55 -3.46 -513.069201 2 1 -1.3930 iter: 17 17:53:33 -5.47 -3.56 -513.068944 2 1 -1.3749 iter: 18 17:54:28 -5.36 -3.62 -513.068764 2 1 -1.3625 iter: 19 17:55:23 -5.64 -3.65 -513.069339 2 1 -1.3505 iter: 20 17:56:17 -5.72 -3.60 -513.068705 2 1 -1.3531 iter: 21 17:57:12 -5.75 -3.73 -513.068764 2 1 -1.3459 iter: 22 17:58:07 -5.87 -3.78 -513.068637 2 1 -1.3418 iter: 23 17:59:03 -5.97 -3.84 -513.069055 2 1 -1.3287 iter: 24 17:59:58 -6.19 -3.71 -513.068451 2 1 -1.3367 iter: 25 18:00:54 -6.31 -3.95 -513.068531 2 1 -1.3296 iter: 26 18:01:49 -6.21 -3.93 -513.068370 2 1 -1.3281 iter: 27 18:02:44 -6.43 -4.06 -513.068398 2 1 -1.3231 Converged after 27 iterations. Dipole moment: (-54.325445, -40.738718, -0.284380) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.330096) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008441) 1 O ( 0.000000, 0.000000, -0.028329) 2 O ( 0.000000, 0.000000, 0.020032) 3 O ( 0.000000, 0.000000, 0.020036) 4 O ( 0.000000, 0.000000, 0.022091) 5 O ( 0.000000, 0.000000, -0.005893) 6 O ( 0.000000, 0.000000, 0.000069) 7 O ( 0.000000, 0.000000, 0.000058) 8 O ( 0.000000, 0.000000, -0.001969) 9 O ( 0.000000, 0.000000, 0.010756) 10 O ( 0.000000, 0.000000, 0.006568) 11 O ( 0.000000, 0.000000, 0.006610) 12 O ( 0.000000, 0.000000, -0.010167) 13 O ( 0.000000, 0.000000, 0.009912) 14 O ( 0.000000, 0.000000, -0.024447) 15 O ( 0.000000, 0.000000, 0.019582) 16 O ( 0.000000, 0.000000, 0.019580) 17 O ( 0.000000, 0.000000, 0.008367) 18 O ( 0.000000, 0.000000, -0.001655) 19 O ( 0.000000, 0.000000, 0.001282) 20 O ( 0.000000, 0.000000, 0.001254) 21 O ( 0.000000, 0.000000, 0.001011) 22 O ( 0.000000, 0.000000, -0.032276) 23 O ( 0.000000, 0.000000, 0.000471) 24 O ( 0.000000, 0.000000, 0.000560) 25 O ( 0.000000, 0.000000, -0.031528) 26 O ( 0.000000, 0.000000, -0.034878) 27 O ( 0.000000, 0.000000, -0.034760) 28 O ( 0.000000, 0.000000, 0.012639) 29 O ( 0.000000, 0.000000, -0.027048) 30 O ( 0.000000, 0.000000, 0.020257) 31 O ( 0.000000, 0.000000, 0.020274) 32 O ( 0.000000, 0.000000, 0.011740) 33 O ( 0.000000, 0.000000, -0.002777) 34 O ( 0.000000, 0.000000, 0.000219) 35 O ( 0.000000, 0.000000, 0.000208) 36 O ( 0.000000, 0.000000, 0.119494) 37 O ( 0.000000, 0.000000, 0.010718) 38 O ( 0.000000, 0.000000, 0.001201) 39 O ( 0.000000, 0.000000, 0.001256) 40 O ( 0.000000, 0.000000, 0.067219) 41 O ( 0.000000, 0.000000, 0.007725) 42 O ( 0.000000, 0.000000, 0.007672) 43 O ( 0.000000, 0.000000, -0.167877) 44 O ( 0.000000, 0.000000, -0.157506) 45 O ( 0.000000, 0.000000, -0.157212) 46 Ru ( 0.000000, 0.000000, 0.276131) 47 Ru ( 0.000000, 0.000000, -0.651439) 48 Ru ( 0.000000, 0.000000, 0.073608) 49 Ru ( 0.000000, 0.000000, -0.022016) 50 Ru ( 0.000000, 0.000000, 0.080319) 51 Ru ( 0.000000, 0.000000, 0.207850) 52 Ru ( 0.000000, 0.000000, 0.028054) 53 Ru ( 0.000000, 0.000000, 0.058914) 54 Ru ( 0.000000, 0.000000, 0.274722) 55 Ru ( 0.000000, 0.000000, -0.597249) 56 Ru ( 0.000000, 0.000000, 0.065761) 57 Ru ( 0.000000, 0.000000, -0.027911) 58 Ru ( 0.000000, 0.000000, -0.059165) 59 Ru ( 0.000000, 0.000000, 0.158931) 60 Ru ( 0.000000, 0.000000, 0.293070) 61 Ru ( 0.000000, 0.000000, -0.667344) 62 Ru ( 0.000000, 0.000000, 0.093196) 63 Ru ( 0.000000, 0.000000, -0.057377) 64 Ru ( 0.000000, 0.000000, -0.027658) 65 Ru ( 0.000000, 0.000000, 0.056290) 66 Ru ( 0.000000, 0.000000, 0.010079) 67 O ( 0.000000, 0.000000, 0.025759) 68 O ( 0.000000, 0.000000, 0.012533) 69 O ( 0.000000, 0.000000, -0.010055) 70 Ni ( 0.000000, 0.000000, 0.629329) 71 Ni ( 0.000000, 0.000000, -0.085849) 72 Ni ( 0.000000, 0.000000, -1.054333) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.674233 Potential: -537.080179 External: +0.000000 XC: -384.291619 Entropy (-ST): -0.341109 Local: +23.799721 -------------------------- Free energy: -513.238952 Extrapolated: -513.068398 Dipole-layer corrected work functions: 5.630832, 6.493615 eV Spin contamination: 3.213682 electrons Fermi level: -6.06222 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11206 0.24348 -6.20590 0.31551 0 338 -6.06027 0.16341 -6.14050 0.27571 0 339 -6.02321 0.10476 -6.10796 0.23799 0 340 -5.97292 0.04785 -6.03719 0.12580 1 337 -6.09341 0.21703 -6.17242 0.30020 1 338 -6.04812 0.14331 -6.13925 0.27452 1 339 -5.98798 0.06156 -6.03381 0.12054 1 340 -5.92343 0.01955 -6.01192 0.08925 No gap Forces in eV/Ang: 0 O -0.00008 0.05762 -0.37775 1 O 0.00010 -0.01382 0.36066 2 O -0.48890 0.00248 -0.68293 3 O 0.48900 0.00246 -0.68286 4 O -0.00026 -0.10835 0.00378 5 O -0.00129 -0.00115 0.44305 6 O -0.01239 0.01686 -0.09129 7 O 0.01200 0.01660 -0.09259 8 O -0.00459 -0.04380 -0.18368 9 O -0.00175 0.01623 0.12237 10 O -0.02945 -0.00092 0.04218 11 O 0.02603 0.00064 0.03620 12 O -0.03710 0.10147 -0.12314 13 O -0.00022 -0.07388 -0.34918 14 O 0.00047 0.04654 0.36023 15 O -0.47374 0.00344 -0.68602 16 O 0.47387 0.00353 -0.68603 17 O 0.00120 -0.03601 -0.17162 18 O -0.00129 -0.02305 0.31584 19 O -0.04020 -0.03860 -0.06453 20 O 0.03999 -0.03891 -0.06613 21 O -0.00120 0.29546 -0.13833 22 O 0.01263 -0.04363 -0.02607 23 O 0.02361 -0.01867 -0.13709 24 O -0.02305 -0.01744 -0.13842 25 O 0.03123 0.37851 -0.20974 26 O 0.00232 -0.02786 0.06525 27 O -0.01389 -0.02068 0.04746 28 O 0.00002 0.02005 -0.33871 29 O 0.00033 -0.04131 0.37337 30 O -0.48838 -0.00548 -0.68600 31 O 0.48819 -0.00559 -0.68593 32 O 0.00151 0.13672 0.04897 33 O -0.00274 0.00098 0.37930 34 O 0.00407 0.01564 -0.06282 35 O -0.00435 0.01620 -0.06388 36 O -0.00533 -0.00989 0.03194 37 O -0.00269 -0.01789 0.04468 38 O 0.00220 -0.02565 0.03416 39 O -0.00049 -0.02736 0.03267 40 O 0.00191 0.00287 0.02545 41 O -0.09942 -0.09076 0.12748 42 O 0.11484 -0.10412 0.12930 43 O 0.00004 0.00114 1.60697 44 O -0.00000 -0.00972 1.66538 45 O 0.00011 0.00930 1.64595 46 Ru 0.00001 0.00122 1.69207 47 Ru -0.00026 -0.00596 -2.52510 48 Ru -0.00047 0.03182 0.34786 49 Ru 0.00045 -0.05229 -0.28830 50 Ru -0.00186 -0.03915 0.16716 51 Ru -0.00069 -0.02798 -0.19417 52 Ru -0.00064 -0.25112 0.09296 53 Ru 0.00088 -0.16746 0.47043 54 Ru 0.00002 -0.02143 1.67022 55 Ru -0.00044 0.01012 -2.46799 56 Ru -0.00135 -0.01001 0.55598 57 Ru 0.00079 0.06952 -0.38145 58 Ru -0.00114 0.10467 -0.06689 59 Ru 0.00164 -0.05848 -0.16648 60 Ru -0.00001 0.01835 1.65485 61 Ru 0.00004 0.00103 -2.52113 62 Ru -0.00096 -0.02340 0.36197 63 Ru 0.00055 -0.01854 -0.32837 64 Ru 0.00022 -0.01434 -0.07753 65 Ru -0.00002 -0.00628 0.12261 66 Ru 0.00287 0.12697 0.12632 67 O -0.00685 0.14081 0.10585 68 O -0.00493 -0.15910 0.06321 69 O 0.01146 0.08839 -0.11623 70 Ni -0.00021 0.15991 0.10366 71 Ni -0.00107 -0.05380 -0.13441 72 Ni 0.00100 -0.09081 -0.18188 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197239 0.012611 20.155117 ( 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 -0.003195 0.036394 23.480642 ( 0.0000, 0.0000, 0.0000) 9 O 3.196369 0.006621 22.768964 ( 0.0000, 0.0000, 0.0000) 10 O 1.235071 1.527371 21.428738 ( 0.0000, 0.0000, 0.0000) 11 O 5.158345 1.527463 21.428294 ( 0.0000, 0.0000, 0.0000) 12 O 4.441074 1.548573 24.743316 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196971 3.101866 20.184950 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001501 3.155893 23.341035 ( 0.0000, 0.0000, 0.0000) 22 O 3.196157 3.097485 22.575253 ( 0.0000, 0.0000, 0.0000) 23 O 1.245516 4.645197 21.400855 ( 0.0000, 0.0000, 0.0000) 24 O 5.146945 4.644493 21.400144 ( 0.0000, 0.0000, 0.0000) 25 O -0.008353 3.094469 25.791868 ( 0.0000, 0.0000, 0.0000) 26 O 4.407240 4.683154 24.655647 ( 0.0000, 0.0000, 0.0000) 27 O 1.979992 4.681404 24.652035 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196949 6.202178 20.168673 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003686 6.158256 23.251830 ( 0.0000, 0.0000, 0.0000) 37 O 3.196221 6.216911 22.667063 ( 0.0000, 0.0000, 0.0000) 38 O 1.249056 7.783178 21.415302 ( 0.0000, 0.0000, 0.0000) 39 O 5.143808 7.783574 21.414455 ( 0.0000, 0.0000, 0.0000) 40 O -0.003225 6.222076 25.701644 ( 0.0000, 0.0000, 0.0000) 41 O 4.442765 7.733757 24.623562 ( 0.0000, 0.0000, 0.0000) 42 O 1.946458 7.737707 24.621280 ( 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 -0.001103 -0.016604 21.449288 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196962 1.514604 21.458820 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194270 -0.020662 24.862598 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003621 1.701977 24.608941 ( 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 -0.001007 3.084355 21.406678 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196215 4.684222 21.443627 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001423 6.200823 21.418765 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196519 7.779674 21.456370 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193678 6.159614 24.956004 ( 0.0000, 0.0000, 0.0000) 67 O 3.185389 6.238192 26.624684 ( 0.0000, 0.0000, 0.0000) 68 O 3.198457 -0.091137 26.559469 ( 0.0000, 0.0000, 0.0000) 69 O 1.946256 1.548107 24.746492 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003631 7.669760 24.537519 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003726 4.734213 24.597576 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194473 3.108998 24.500239 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:05:13 -1.97 +inf -515.076887 3 1 -0.4589 iter: 2 18:06:08 -1.94 -1.97 -536.361236 4 1 -0.0753 iter: 3 18:07:03 -2.11 -1.42 -514.052272 4 1 +0.0286 iter: 4 18:07:58 -3.05 -2.13 -513.102312 3 1 -0.5893 iter: 5 18:08:53 -3.79 -2.63 -513.084025 3 1 -0.8544 iter: 6 18:09:48 -3.61 -2.74 -513.134747 3 1 -1.2594 iter: 7 18:10:43 -4.21 -2.63 -513.031358 3 1 -1.0873 iter: 8 18:11:37 -3.69 -2.93 -512.955577 3 1 -0.5261 iter: 9 18:12:32 -4.09 -2.91 -512.975197 2 1 -0.6003 iter: 10 18:13:27 -3.82 -2.94 -513.024198 2 1 -1.0063 iter: 11 18:14:22 -3.83 -3.00 -513.044808 3 1 -1.2392 iter: 12 18:15:17 -3.68 -3.06 -513.134455 3 1 -1.6620 iter: 13 18:16:12 -3.83 -2.72 -513.038794 3 1 -1.1889 iter: 14 18:17:07 -4.51 -3.08 -513.042673 2 1 -1.2627 iter: 15 18:18:02 -4.28 -3.09 -513.072427 2 1 -1.3423 iter: 16 18:18:57 -4.58 -2.93 -513.056647 2 1 -1.4641 iter: 17 18:19:51 -4.65 -3.08 -513.063521 2 1 -1.5108 iter: 18 18:20:46 -4.72 -3.05 -513.067461 2 1 -1.6446 iter: 19 18:21:42 -4.75 -3.08 -513.065255 2 1 -1.4713 iter: 20 18:22:37 -4.78 -3.00 -513.055487 2 1 -1.5527 iter: 21 18:23:32 -5.19 -3.06 -513.060690 2 1 -1.5997 iter: 22 18:24:27 -4.17 -3.05 -513.081355 3 1 -1.1319 iter: 23 18:25:21 -4.27 -2.84 -513.054348 2 1 -1.3516 iter: 24 18:26:16 -5.10 -3.00 -513.051873 2 1 -1.3206 iter: 25 18:27:11 -4.40 -3.00 -513.053123 2 1 -1.5068 iter: 26 18:28:06 -4.98 -2.97 -513.042571 2 1 -1.4331 iter: 27 18:29:01 -4.59 -3.05 -513.073211 2 1 -1.2791 iter: 28 18:29:57 -4.54 -2.79 -513.035227 2 1 -1.4485 iter: 29 18:30:52 -4.97 -3.13 -513.035767 2 1 -1.4960 iter: 30 18:31:47 -4.97 -3.15 -513.029545 2 1 -1.4964 iter: 31 18:32:41 -3.76 -3.14 -513.107085 2 1 -1.6557 iter: 32 18:33:36 -4.12 -2.88 -513.112451 2 1 -1.7151 iter: 33 18:34:30 -3.56 -2.89 -513.123259 2 1 -1.9006 iter: 34 18:35:25 -3.43 -2.99 -513.197732 3 1 -1.9263 iter: 35 18:36:21 -3.71 -2.65 -513.174360 2 1 -1.9070 iter: 36 18:37:16 -3.90 -2.74 -513.119220 3 1 -1.9763 iter: 37 18:38:11 -3.82 -3.04 -513.107676 3 1 -1.9825 iter: 38 18:39:05 -3.83 -3.01 -513.109627 2 1 -1.9362 iter: 39 18:40:00 -4.34 -2.95 -513.112630 2 1 -1.9499 iter: 40 18:40:54 -4.68 -2.93 -513.099848 2 1 -1.9222 iter: 41 18:41:49 -4.70 -3.08 -513.096387 2 1 -1.8828 iter: 42 18:42:44 -4.74 -3.15 -513.095883 2 1 -1.8419 iter: 43 18:43:39 -4.80 -3.18 -513.101110 2 1 -1.7988 iter: 44 18:44:34 -4.78 -3.08 -513.094321 3 1 -1.7929 iter: 45 18:45:30 -4.99 -3.27 -513.093363 2 1 -1.7635 iter: 46 18:46:25 -5.02 -3.37 -513.093625 2 1 -1.6834 iter: 47 18:47:20 -4.88 -3.45 -513.095217 2 1 -1.6140 iter: 48 18:48:15 -5.31 -3.33 -513.094312 2 1 -1.6089 iter: 49 18:49:09 -5.12 -3.49 -513.093664 2 1 -1.5842 iter: 50 18:50:04 -5.04 -3.61 -513.093790 2 1 -1.5471 iter: 51 18:50:59 -5.46 -3.70 -513.093794 2 1 -1.5351 iter: 52 18:51:54 -5.67 -3.74 -513.094887 2 1 -1.4984 iter: 53 18:52:50 -6.07 -3.68 -513.093731 2 1 -1.5257 iter: 54 18:53:45 -6.22 -3.83 -513.093501 2 1 -1.5300 iter: 55 18:54:40 -6.10 -3.89 -513.094321 2 1 -1.4962 iter: 56 18:55:34 -5.76 -3.91 -513.095044 2 1 -1.4459 iter: 57 18:56:29 -5.79 -3.86 -513.095490 2 1 -1.4066 iter: 58 18:57:24 -4.97 -3.81 -513.098199 2 1 -1.1834 iter: 59 18:58:19 -5.29 -3.68 -513.098767 2 1 -1.1431 iter: 60 18:59:15 -5.19 -3.65 -513.100929 2 1 -1.0531 iter: 61 19:00:10 -5.85 -3.51 -513.099296 2 1 -1.0994 iter: 62 19:01:05 -6.31 -3.63 -513.099525 2 1 -1.0817 iter: 63 19:01:59 -6.22 -3.58 -513.098467 2 1 -1.0882 iter: 64 19:02:54 -5.90 -3.67 -513.097887 2 1 -1.0963 iter: 65 19:03:48 -5.70 -3.76 -513.097381 2 1 -1.1085 iter: 66 19:04:44 -6.32 -3.72 -513.097685 2 1 -1.1042 iter: 67 19:05:39 -6.05 -3.81 -513.097471 2 1 -1.1199 iter: 68 19:06:33 -6.00 -3.84 -513.097304 2 1 -1.1122 iter: 69 19:07:27 -6.24 -3.86 -513.097417 2 1 -1.1307 iter: 70 19:08:22 -6.16 -3.86 -513.097168 2 1 -1.1625 iter: 71 19:09:17 -6.62 -3.86 -513.097372 2 1 -1.1497 iter: 72 19:10:13 -6.53 -3.91 -513.097450 2 1 -1.1526 iter: 73 19:11:08 -6.67 -3.97 -513.097352 2 1 -1.1685 iter: 74 19:12:03 -6.41 -4.02 -513.097187 2 1 -1.1798 Converged after 74 iterations. Dipole moment: (-54.345407, -39.230596, -0.289401) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.167313) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011530) 1 O ( 0.000000, 0.000000, -0.027844) 2 O ( 0.000000, 0.000000, 0.022403) 3 O ( 0.000000, 0.000000, 0.022407) 4 O ( 0.000000, 0.000000, 0.022805) 5 O ( 0.000000, 0.000000, -0.006148) 6 O ( 0.000000, 0.000000, 0.000191) 7 O ( 0.000000, 0.000000, 0.000184) 8 O ( 0.000000, 0.000000, -0.004623) 9 O ( 0.000000, 0.000000, 0.011307) 10 O ( 0.000000, 0.000000, 0.006318) 11 O ( 0.000000, 0.000000, 0.006368) 12 O ( 0.000000, 0.000000, -0.008382) 13 O ( 0.000000, 0.000000, 0.010974) 14 O ( 0.000000, 0.000000, -0.024498) 15 O ( 0.000000, 0.000000, 0.021747) 16 O ( 0.000000, 0.000000, 0.021745) 17 O ( 0.000000, 0.000000, 0.008938) 18 O ( 0.000000, 0.000000, -0.003170) 19 O ( 0.000000, 0.000000, 0.001418) 20 O ( 0.000000, 0.000000, 0.001390) 21 O ( 0.000000, 0.000000, 0.005415) 22 O ( 0.000000, 0.000000, -0.033380) 23 O ( 0.000000, 0.000000, 0.000310) 24 O ( 0.000000, 0.000000, 0.000410) 25 O ( 0.000000, 0.000000, -0.009852) 26 O ( 0.000000, 0.000000, -0.037419) 27 O ( 0.000000, 0.000000, -0.037263) 28 O ( 0.000000, 0.000000, 0.014469) 29 O ( 0.000000, 0.000000, -0.026670) 30 O ( 0.000000, 0.000000, 0.023028) 31 O ( 0.000000, 0.000000, 0.023046) 32 O ( 0.000000, 0.000000, 0.011843) 33 O ( 0.000000, 0.000000, -0.003861) 34 O ( 0.000000, 0.000000, 0.000364) 35 O ( 0.000000, 0.000000, 0.000358) 36 O ( 0.000000, 0.000000, 0.119618) 37 O ( 0.000000, 0.000000, 0.010151) 38 O ( 0.000000, 0.000000, 0.000477) 39 O ( 0.000000, 0.000000, 0.000532) 40 O ( 0.000000, 0.000000, 0.061704) 41 O ( 0.000000, 0.000000, 0.008123) 42 O ( 0.000000, 0.000000, 0.008035) 43 O ( 0.000000, 0.000000, -0.168025) 44 O ( 0.000000, 0.000000, -0.159331) 45 O ( 0.000000, 0.000000, -0.158897) 46 Ru ( 0.000000, 0.000000, 0.314414) 47 Ru ( 0.000000, 0.000000, -0.657226) 48 Ru ( 0.000000, 0.000000, 0.073239) 49 Ru ( 0.000000, 0.000000, -0.016144) 50 Ru ( 0.000000, 0.000000, 0.057269) 51 Ru ( 0.000000, 0.000000, 0.218275) 52 Ru ( 0.000000, 0.000000, 0.025174) 53 Ru ( 0.000000, 0.000000, 0.141942) 54 Ru ( 0.000000, 0.000000, 0.295497) 55 Ru ( 0.000000, 0.000000, -0.615636) 56 Ru ( 0.000000, 0.000000, 0.068903) 57 Ru ( 0.000000, 0.000000, -0.031392) 58 Ru ( 0.000000, 0.000000, -0.061149) 59 Ru ( 0.000000, 0.000000, 0.147395) 60 Ru ( 0.000000, 0.000000, 0.331587) 61 Ru ( 0.000000, 0.000000, -0.667988) 62 Ru ( 0.000000, 0.000000, 0.096666) 63 Ru ( 0.000000, 0.000000, -0.059066) 64 Ru ( 0.000000, 0.000000, -0.013994) 65 Ru ( 0.000000, 0.000000, 0.062536) 66 Ru ( 0.000000, 0.000000, 0.013078) 67 O ( 0.000000, 0.000000, 0.027635) 68 O ( 0.000000, 0.000000, 0.011382) 69 O ( 0.000000, 0.000000, -0.008199) 70 Ni ( 0.000000, 0.000000, 0.624733) 71 Ni ( 0.000000, 0.000000, -0.119881) 72 Ni ( 0.000000, 0.000000, -1.059301) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.254938 Potential: -536.720922 External: +0.000000 XC: -384.279145 Entropy (-ST): -0.338617 Local: +23.817250 -------------------------- Free energy: -513.266495 Extrapolated: -513.097187 Dipole-layer corrected work functions: 5.630352, 6.508369 eV Spin contamination: 3.404765 electrons Fermi level: -6.06936 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12525 0.25119 -6.21059 0.31466 0 338 -6.07296 0.17266 -6.14229 0.27044 0 339 -6.03677 0.11419 -6.11506 0.23794 0 340 -5.97883 0.04685 -6.04215 0.12240 1 337 -6.10495 0.22359 -6.17840 0.29951 1 338 -6.06417 0.15802 -6.14345 0.27161 1 339 -5.99784 0.06435 -6.03571 0.11261 1 340 -5.93168 0.01996 -6.01428 0.08314 No gap Forces in eV/Ang: 0 O -0.00009 0.05427 -0.37252 1 O 0.00011 -0.01396 0.35945 2 O -0.48128 0.00237 -0.67765 3 O 0.48137 0.00233 -0.67760 4 O -0.00005 -0.13320 -0.00594 5 O -0.00124 -0.00904 0.48636 6 O -0.01170 0.01442 -0.08696 7 O 0.01133 0.01419 -0.08825 8 O -0.00272 -0.03710 -0.21165 9 O -0.00761 0.03481 0.00774 10 O -0.02627 0.05048 0.00909 11 O 0.02443 0.05085 0.00414 12 O -0.07011 0.00902 -0.13428 13 O -0.00019 -0.07501 -0.35136 14 O 0.00046 0.04449 0.36849 15 O -0.46514 0.00376 -0.68042 16 O 0.46527 0.00383 -0.68044 17 O -0.00129 -0.05092 -0.15661 18 O -0.00139 -0.03840 0.26370 19 O -0.03942 -0.03664 -0.05571 20 O 0.03924 -0.03691 -0.05730 21 O -0.01072 -0.05591 -0.00342 22 O -0.00092 -0.06575 -0.02779 23 O 0.03555 -0.00069 -0.14693 24 O -0.03488 0.00002 -0.14694 25 O 0.03687 0.26387 -0.09266 26 O -0.03163 -0.04385 0.02222 27 O 0.03316 -0.02053 0.02351 28 O 0.00003 0.01805 -0.33735 29 O 0.00027 -0.03625 0.38370 30 O -0.47762 -0.00542 -0.68057 31 O 0.47742 -0.00551 -0.68050 32 O 0.00006 0.15085 0.02663 33 O -0.00263 -0.00209 0.34032 34 O 0.00861 0.01407 -0.06412 35 O -0.00888 0.01458 -0.06515 36 O 0.00118 0.08843 0.07911 37 O -0.00675 -0.04996 -0.05193 38 O -0.00902 -0.02718 0.02974 39 O 0.01009 -0.02826 0.02884 40 O 0.00045 -0.00033 0.05796 41 O -0.09058 -0.08824 0.04130 42 O 0.08883 -0.09682 0.03984 43 O 0.00002 -0.00017 1.59822 44 O 0.00002 -0.00858 1.64906 45 O 0.00010 0.01018 1.63220 46 Ru 0.00002 0.00521 1.66694 47 Ru -0.00027 -0.00809 -2.51429 48 Ru -0.00043 0.02019 0.32320 49 Ru 0.00040 -0.06641 -0.28347 50 Ru -0.00193 -0.01282 0.13749 51 Ru -0.00015 -0.05102 -0.11059 52 Ru -0.00126 -0.14123 0.08266 53 Ru -0.00249 0.00744 0.34574 54 Ru 0.00002 -0.02119 1.65299 55 Ru -0.00047 0.00584 -2.46248 56 Ru -0.00124 -0.01277 0.52394 57 Ru 0.00074 0.06616 -0.39731 58 Ru -0.00105 0.08298 0.00198 59 Ru 0.00248 -0.02418 -0.11673 60 Ru -0.00001 0.01321 1.63587 61 Ru 0.00010 0.00560 -2.50900 62 Ru -0.00074 -0.01273 0.35392 63 Ru 0.00053 0.01297 -0.32187 64 Ru 0.00075 0.01293 -0.00328 65 Ru -0.00006 -0.02168 0.13186 66 Ru 0.00136 0.02825 0.14038 67 O -0.02545 0.11771 0.11071 68 O -0.00330 -0.09142 0.04206 69 O 0.04653 0.00807 -0.12456 70 Ni 0.00224 0.14955 0.13791 71 Ni -0.00057 -0.01490 -0.17368 72 Ni -0.00717 -0.02728 0.10417 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197231 0.009165 20.154742 ( 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 -0.003350 0.036049 23.478845 ( 0.0000, 0.0000, 0.0000) 9 O 3.196218 0.007531 22.772507 ( 0.0000, 0.0000, 0.0000) 10 O 1.233948 1.527373 21.429968 ( 0.0000, 0.0000, 0.0000) 11 O 5.159369 1.527483 21.429353 ( 0.0000, 0.0000, 0.0000) 12 O 4.440781 1.549918 24.742356 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196968 3.100472 20.180668 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.001718 3.161066 23.338523 ( 0.0000, 0.0000, 0.0000) 22 O 3.196311 3.095553 22.569921 ( 0.0000, 0.0000, 0.0000) 23 O 1.246419 4.644754 21.396258 ( 0.0000, 0.0000, 0.0000) 24 O 5.146056 4.644077 21.395539 ( 0.0000, 0.0000, 0.0000) 25 O -0.007381 3.106230 25.786854 ( 0.0000, 0.0000, 0.0000) 26 O 4.406944 4.681558 24.660018 ( 0.0000, 0.0000, 0.0000) 27 O 1.980252 4.680297 24.656219 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196972 6.206107 20.169462 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003720 6.157869 23.252167 ( 0.0000, 0.0000, 0.0000) 37 O 3.196093 6.215863 22.668089 ( 0.0000, 0.0000, 0.0000) 38 O 1.249057 7.782411 21.416476 ( 0.0000, 0.0000, 0.0000) 39 O 5.143836 7.782761 21.415595 ( 0.0000, 0.0000, 0.0000) 40 O -0.003175 6.222398 25.702670 ( 0.0000, 0.0000, 0.0000) 41 O 4.441046 7.731121 24.627506 ( 0.0000, 0.0000, 0.0000) 42 O 1.948344 7.734830 24.625205 ( 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 -0.017766 21.454216 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196950 1.511902 21.453817 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194225 -0.026308 24.865665 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003668 1.705068 24.616713 ( 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 -0.001042 3.086423 21.404479 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196276 4.684128 21.438787 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001413 6.200022 21.416337 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196510 7.779317 21.460668 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193755 6.160207 24.960940 ( 0.0000, 0.0000, 0.0000) 67 O 3.185069 6.243507 26.628679 ( 0.0000, 0.0000, 0.0000) 68 O 3.198313 -0.096522 26.561550 ( 0.0000, 0.0000, 0.0000) 69 O 1.945807 1.549340 24.745789 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003595 7.671998 24.540147 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003746 4.734758 24.593721 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194389 3.105878 24.486634 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:14:32 -2.44 +inf -513.457481 3 1 -1.1465 iter: 2 19:15:27 -2.62 -2.34 -516.232886 3 1 -0.6167 iter: 3 19:16:22 -3.10 -1.86 -513.241658 3 1 -1.2109 iter: 4 19:17:17 -3.26 -2.57 -513.119099 3 1 -1.2819 iter: 5 19:18:13 -3.95 -3.22 -513.115328 3 1 -1.2844 iter: 6 19:19:08 -4.63 -3.32 -513.114444 2 1 -1.2837 iter: 7 19:20:04 -4.79 -3.38 -513.112825 2 1 -1.2762 iter: 8 19:20:58 -5.17 -3.55 -513.113860 2 1 -1.2654 iter: 9 19:21:53 -5.55 -3.45 -513.112594 2 1 -1.2679 iter: 10 19:22:47 -5.64 -3.60 -513.112387 2 1 -1.2644 iter: 11 19:23:42 -5.81 -3.67 -513.112301 2 1 -1.2626 iter: 12 19:24:37 -6.20 -3.70 -513.113078 2 1 -1.2574 iter: 13 19:25:32 -5.92 -3.61 -513.112305 2 1 -1.2627 iter: 14 19:26:27 -5.68 -3.72 -513.112342 2 1 -1.2614 iter: 15 19:27:22 -5.58 -3.85 -513.112283 2 1 -1.2600 iter: 16 19:28:17 -5.76 -3.99 -513.112609 2 1 -1.2545 iter: 17 19:29:12 -6.39 -3.90 -513.112152 2 1 -1.2586 iter: 18 19:30:07 -6.73 -4.11 -513.112152 2 1 -1.2563 Converged after 18 iterations. Dipole moment: (-54.377887, -38.138604, -0.286289) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.259410) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010467) 1 O ( 0.000000, 0.000000, -0.028501) 2 O ( 0.000000, 0.000000, 0.020416) 3 O ( 0.000000, 0.000000, 0.020420) 4 O ( 0.000000, 0.000000, 0.023420) 5 O ( 0.000000, 0.000000, -0.005279) 6 O ( 0.000000, 0.000000, 0.000046) 7 O ( 0.000000, 0.000000, 0.000041) 8 O ( 0.000000, 0.000000, -0.005469) 9 O ( 0.000000, 0.000000, 0.011459) 10 O ( 0.000000, 0.000000, 0.005992) 11 O ( 0.000000, 0.000000, 0.006045) 12 O ( 0.000000, 0.000000, -0.008056) 13 O ( 0.000000, 0.000000, 0.009815) 14 O ( 0.000000, 0.000000, -0.024891) 15 O ( 0.000000, 0.000000, 0.019415) 16 O ( 0.000000, 0.000000, 0.019413) 17 O ( 0.000000, 0.000000, 0.009239) 18 O ( 0.000000, 0.000000, -0.002606) 19 O ( 0.000000, 0.000000, 0.001331) 20 O ( 0.000000, 0.000000, 0.001305) 21 O ( 0.000000, 0.000000, 0.005511) 22 O ( 0.000000, 0.000000, -0.034570) 23 O ( 0.000000, 0.000000, 0.000050) 24 O ( 0.000000, 0.000000, 0.000156) 25 O ( 0.000000, 0.000000, -0.007552) 26 O ( 0.000000, 0.000000, -0.037675) 27 O ( 0.000000, 0.000000, -0.037469) 28 O ( 0.000000, 0.000000, 0.013211) 29 O ( 0.000000, 0.000000, -0.026995) 30 O ( 0.000000, 0.000000, 0.020817) 31 O ( 0.000000, 0.000000, 0.020833) 32 O ( 0.000000, 0.000000, 0.011752) 33 O ( 0.000000, 0.000000, -0.003288) 34 O ( 0.000000, 0.000000, 0.000170) 35 O ( 0.000000, 0.000000, 0.000164) 36 O ( 0.000000, 0.000000, 0.117895) 37 O ( 0.000000, 0.000000, 0.009720) 38 O ( 0.000000, 0.000000, 0.000182) 39 O ( 0.000000, 0.000000, 0.000237) 40 O ( 0.000000, 0.000000, 0.064004) 41 O ( 0.000000, 0.000000, 0.008163) 42 O ( 0.000000, 0.000000, 0.008073) 43 O ( 0.000000, 0.000000, -0.167530) 44 O ( 0.000000, 0.000000, -0.157707) 45 O ( 0.000000, 0.000000, -0.157470) 46 Ru ( 0.000000, 0.000000, 0.288882) 47 Ru ( 0.000000, 0.000000, -0.652883) 48 Ru ( 0.000000, 0.000000, 0.068550) 49 Ru ( 0.000000, 0.000000, -0.012307) 50 Ru ( 0.000000, 0.000000, 0.047935) 51 Ru ( 0.000000, 0.000000, 0.225325) 52 Ru ( 0.000000, 0.000000, 0.024307) 53 Ru ( 0.000000, 0.000000, 0.152025) 54 Ru ( 0.000000, 0.000000, 0.268545) 55 Ru ( 0.000000, 0.000000, -0.599536) 56 Ru ( 0.000000, 0.000000, 0.065977) 57 Ru ( 0.000000, 0.000000, -0.028110) 58 Ru ( 0.000000, 0.000000, -0.063886) 59 Ru ( 0.000000, 0.000000, 0.140231) 60 Ru ( 0.000000, 0.000000, 0.293147) 61 Ru ( 0.000000, 0.000000, -0.667695) 62 Ru ( 0.000000, 0.000000, 0.094321) 63 Ru ( 0.000000, 0.000000, -0.054194) 64 Ru ( 0.000000, 0.000000, -0.019161) 65 Ru ( 0.000000, 0.000000, 0.068813) 66 Ru ( 0.000000, 0.000000, 0.013367) 67 O ( 0.000000, 0.000000, 0.027610) 68 O ( 0.000000, 0.000000, 0.010707) 69 O ( 0.000000, 0.000000, -0.007822) 70 Ni ( 0.000000, 0.000000, 0.626125) 71 Ni ( 0.000000, 0.000000, -0.119193) 72 Ni ( 0.000000, 0.000000, -1.063111) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.456670 Potential: -536.966528 External: +0.000000 XC: -384.245638 Entropy (-ST): -0.339833 Local: +23.813260 -------------------------- Free energy: -513.282069 Extrapolated: -513.112152 Dipole-layer corrected work functions: 5.630588, 6.499165 eV Spin contamination: 3.279590 electrons Fermi level: -6.06488 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12239 0.25319 -6.20550 0.31445 0 338 -6.06840 0.17254 -6.13974 0.27239 0 339 -6.02641 0.10555 -6.11108 0.23862 0 340 -5.97382 0.04644 -6.03634 0.12036 1 337 -6.09693 0.21834 -6.17542 0.30041 1 338 -6.05952 0.15774 -6.14051 0.27316 1 339 -5.99026 0.06119 -6.03674 0.12098 1 340 -5.92677 0.01980 -6.01321 0.08748 No gap Forces in eV/Ang: 0 O -0.00012 0.05151 -0.37106 1 O 0.00012 -0.01009 0.36019 2 O -0.48993 0.00144 -0.67988 3 O 0.49002 0.00139 -0.67983 4 O 0.00043 -0.10286 0.00202 5 O -0.00120 -0.01007 0.50952 6 O -0.01304 0.00950 -0.08861 7 O 0.01268 0.00929 -0.08974 8 O -0.00317 -0.04285 -0.10858 9 O -0.00698 0.00979 0.03109 10 O -0.02736 0.03927 -0.00459 11 O 0.02443 0.03873 -0.01004 12 O -0.04567 -0.01426 -0.09168 13 O -0.00018 -0.07222 -0.34423 14 O 0.00048 0.04797 0.35481 15 O -0.47650 0.00489 -0.68324 16 O 0.47661 0.00495 -0.68326 17 O -0.00223 -0.06574 -0.13440 18 O -0.00117 -0.05179 0.25071 19 O -0.04460 -0.03095 -0.05538 20 O 0.04441 -0.03116 -0.05686 21 O -0.01072 -0.06331 0.02236 22 O -0.00214 -0.04686 -0.09436 23 O 0.02783 0.01127 -0.14920 24 O -0.03045 0.01408 -0.14705 25 O 0.04455 0.28831 -0.08036 26 O -0.05654 -0.00723 0.01576 27 O 0.07097 0.01346 0.02549 28 O 0.00003 0.01526 -0.33440 29 O 0.00028 -0.04079 0.38000 30 O -0.48808 -0.00543 -0.68322 31 O 0.48790 -0.00552 -0.68315 32 O -0.00081 0.11960 0.01946 33 O -0.00243 0.00157 0.33020 34 O 0.00870 0.01256 -0.07043 35 O -0.00894 0.01297 -0.07144 36 O 0.00039 0.08300 0.04709 37 O -0.00600 -0.05894 -0.04531 38 O -0.01133 -0.01837 0.04154 39 O 0.01157 -0.01939 0.04178 40 O -0.00152 -0.00428 0.02561 41 O -0.03948 -0.07903 0.02885 42 O 0.03990 -0.08489 0.01631 43 O 0.00002 -0.00138 1.59595 44 O 0.00005 -0.00968 1.65204 45 O 0.00010 0.01280 1.63433 46 Ru 0.00000 0.00485 1.68327 47 Ru -0.00028 -0.00651 -2.52043 48 Ru -0.00041 0.00635 0.31687 49 Ru 0.00045 -0.07452 -0.27606 50 Ru -0.00091 0.03015 0.06093 51 Ru -0.00120 -0.03285 -0.02118 52 Ru -0.00251 0.05739 -0.01916 53 Ru -0.00930 0.01260 0.15167 54 Ru 0.00001 -0.02069 1.66988 55 Ru -0.00047 0.00555 -2.46430 56 Ru -0.00139 -0.01626 0.47752 57 Ru 0.00078 0.06694 -0.41590 58 Ru 0.00024 -0.00753 0.05484 59 Ru 0.00066 -0.03731 -0.04038 60 Ru -0.00001 0.01300 1.65327 61 Ru 0.00013 0.00304 -2.51821 62 Ru -0.00077 -0.00173 0.35886 63 Ru 0.00050 0.02147 -0.31523 64 Ru 0.00131 0.05441 0.07617 65 Ru -0.00030 -0.00040 0.06665 66 Ru 0.00154 -0.13113 0.07617 67 O -0.00703 0.09786 0.13880 68 O -0.00213 -0.02375 0.08501 69 O 0.02427 -0.02059 -0.08373 70 Ni 0.00235 0.11326 0.10501 71 Ni 0.00014 0.03832 -0.15657 72 Ni -0.01007 0.00715 0.20422 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197237 0.002350 20.154500 ( 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 -0.003637 0.034522 23.474033 ( 0.0000, 0.0000, 0.0000) 9 O 3.195867 0.008703 22.778324 ( 0.0000, 0.0000, 0.0000) 10 O 1.231855 1.528132 21.431494 ( 0.0000, 0.0000, 0.0000) 11 O 5.161251 1.528248 21.430519 ( 0.0000, 0.0000, 0.0000) 12 O 4.439543 1.551628 24.738856 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196906 3.096985 20.171942 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002244 3.167112 23.335526 ( 0.0000, 0.0000, 0.0000) 22 O 3.196472 3.092072 22.561055 ( 0.0000, 0.0000, 0.0000) 23 O 1.248113 4.644465 21.386740 ( 0.0000, 0.0000, 0.0000) 24 O 5.144291 4.643910 21.386077 ( 0.0000, 0.0000, 0.0000) 25 O -0.004994 3.129162 25.778230 ( 0.0000, 0.0000, 0.0000) 26 O 4.405343 4.679602 24.665878 ( 0.0000, 0.0000, 0.0000) 27 O 1.982249 4.679421 24.662113 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196980 6.213953 20.171099 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003772 6.159379 23.253775 ( 0.0000, 0.0000, 0.0000) 37 O 3.195795 6.213093 22.668673 ( 0.0000, 0.0000, 0.0000) 38 O 1.248784 7.781034 21.419143 ( 0.0000, 0.0000, 0.0000) 39 O 5.144149 7.781299 21.418230 ( 0.0000, 0.0000, 0.0000) 40 O -0.003159 6.222650 25.704297 ( 0.0000, 0.0000, 0.0000) 41 O 4.437870 7.725789 24.633362 ( 0.0000, 0.0000, 0.0000) 42 O 1.951782 7.729072 24.630659 ( 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 -0.001273 -0.018302 21.461646 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196894 1.507820 21.446625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194096 -0.031936 24.868853 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004004 1.707880 24.630095 ( 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 -0.001069 3.088651 21.402973 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196356 4.682829 21.431375 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001366 6.200351 21.415092 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196487 7.779103 21.467251 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193896 6.157816 24.968778 ( 0.0000, 0.0000, 0.0000) 67 O 3.184675 6.252594 26.637327 ( 0.0000, 0.0000, 0.0000) 68 O 3.198081 -0.103651 26.566324 ( 0.0000, 0.0000, 0.0000) 69 O 1.945580 1.550691 24.742773 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003497 7.677498 24.546088 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003767 4.736658 24.585090 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194025 3.101989 24.474973 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:32:37 -2.11 +inf -513.207488 3 1 -1.2062 iter: 2 19:33:31 -2.85 -2.70 -513.399759 4 1 -0.9833 iter: 3 19:34:26 -3.49 -2.39 -513.144515 2 1 -1.2368 iter: 4 19:35:21 -4.18 -3.01 -513.133447 2 1 -1.2490 iter: 5 19:36:16 -4.54 -3.23 -513.132988 2 1 -1.2438 iter: 6 19:37:12 -4.65 -3.23 -513.130301 2 1 -1.2440 iter: 7 19:38:07 -4.91 -3.36 -513.129917 2 1 -1.2408 iter: 8 19:39:02 -5.08 -3.42 -513.129320 2 1 -1.2414 iter: 9 19:39:57 -5.33 -3.41 -513.129076 2 1 -1.2411 iter: 10 19:40:52 -5.69 -3.50 -513.128638 2 1 -1.2433 iter: 11 19:41:47 -5.56 -3.55 -513.128588 2 1 -1.2434 iter: 12 19:42:41 -5.41 -3.60 -513.128216 2 1 -1.2468 iter: 13 19:43:37 -5.54 -3.66 -513.128499 2 1 -1.2437 iter: 14 19:44:32 -5.52 -3.70 -513.128069 2 1 -1.2465 iter: 15 19:45:27 -5.52 -3.80 -513.128146 2 1 -1.2447 iter: 16 19:46:22 -5.78 -3.90 -513.128001 2 1 -1.2455 iter: 17 19:47:17 -6.00 -3.88 -513.128175 2 1 -1.2439 iter: 18 19:48:11 -6.36 -3.93 -513.128021 2 1 -1.2447 iter: 19 19:49:05 -6.44 -3.97 -513.128093 2 1 -1.2441 iter: 20 19:50:00 -6.53 -4.00 -513.128015 2 1 -1.2445 iter: 21 19:50:55 -6.77 -4.03 -513.128094 2 1 -1.2440 Converged after 21 iterations. Dipole moment: (-54.453805, -36.612918, -0.285921) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.243918) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010901) 1 O ( 0.000000, 0.000000, -0.028221) 2 O ( 0.000000, 0.000000, 0.020837) 3 O ( 0.000000, 0.000000, 0.020841) 4 O ( 0.000000, 0.000000, 0.024082) 5 O ( 0.000000, 0.000000, -0.005259) 6 O ( 0.000000, 0.000000, 0.000006) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.005790) 9 O ( 0.000000, 0.000000, 0.011894) 10 O ( 0.000000, 0.000000, 0.005867) 11 O ( 0.000000, 0.000000, 0.005935) 12 O ( 0.000000, 0.000000, -0.008109) 13 O ( 0.000000, 0.000000, 0.009487) 14 O ( 0.000000, 0.000000, -0.024941) 15 O ( 0.000000, 0.000000, 0.019624) 16 O ( 0.000000, 0.000000, 0.019624) 17 O ( 0.000000, 0.000000, 0.009387) 18 O ( 0.000000, 0.000000, -0.002886) 19 O ( 0.000000, 0.000000, 0.001431) 20 O ( 0.000000, 0.000000, 0.001404) 21 O ( 0.000000, 0.000000, 0.006143) 22 O ( 0.000000, 0.000000, -0.036116) 23 O ( 0.000000, 0.000000, -0.000311) 24 O ( 0.000000, 0.000000, -0.000186) 25 O ( 0.000000, 0.000000, -0.005832) 26 O ( 0.000000, 0.000000, -0.037716) 27 O ( 0.000000, 0.000000, -0.037422) 28 O ( 0.000000, 0.000000, 0.013308) 29 O ( 0.000000, 0.000000, -0.026648) 30 O ( 0.000000, 0.000000, 0.021366) 31 O ( 0.000000, 0.000000, 0.021379) 32 O ( 0.000000, 0.000000, 0.011174) 33 O ( 0.000000, 0.000000, -0.003197) 34 O ( 0.000000, 0.000000, 0.000146) 35 O ( 0.000000, 0.000000, 0.000137) 36 O ( 0.000000, 0.000000, 0.117357) 37 O ( 0.000000, 0.000000, 0.009960) 38 O ( 0.000000, 0.000000, -0.000089) 39 O ( 0.000000, 0.000000, -0.000029) 40 O ( 0.000000, 0.000000, 0.062378) 41 O ( 0.000000, 0.000000, 0.008092) 42 O ( 0.000000, 0.000000, 0.007998) 43 O ( 0.000000, 0.000000, -0.167756) 44 O ( 0.000000, 0.000000, -0.158298) 45 O ( 0.000000, 0.000000, -0.157873) 46 Ru ( 0.000000, 0.000000, 0.298722) 47 Ru ( 0.000000, 0.000000, -0.655235) 48 Ru ( 0.000000, 0.000000, 0.065171) 49 Ru ( 0.000000, 0.000000, -0.011744) 50 Ru ( 0.000000, 0.000000, 0.041985) 51 Ru ( 0.000000, 0.000000, 0.231113) 52 Ru ( 0.000000, 0.000000, 0.023212) 53 Ru ( 0.000000, 0.000000, 0.160003) 54 Ru ( 0.000000, 0.000000, 0.270503) 55 Ru ( 0.000000, 0.000000, -0.602660) 56 Ru ( 0.000000, 0.000000, 0.065284) 57 Ru ( 0.000000, 0.000000, -0.028648) 58 Ru ( 0.000000, 0.000000, -0.062795) 59 Ru ( 0.000000, 0.000000, 0.128427) 60 Ru ( 0.000000, 0.000000, 0.297487) 61 Ru ( 0.000000, 0.000000, -0.666333) 62 Ru ( 0.000000, 0.000000, 0.095093) 63 Ru ( 0.000000, 0.000000, -0.054079) 64 Ru ( 0.000000, 0.000000, -0.018196) 65 Ru ( 0.000000, 0.000000, 0.082410) 66 Ru ( 0.000000, 0.000000, 0.014537) 67 O ( 0.000000, 0.000000, 0.027777) 68 O ( 0.000000, 0.000000, 0.009656) 69 O ( 0.000000, 0.000000, -0.007822) 70 Ni ( 0.000000, 0.000000, 0.624061) 71 Ni ( 0.000000, 0.000000, -0.117513) 72 Ni ( 0.000000, 0.000000, -1.065176) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.129179 Potential: -535.878137 External: +0.000000 XC: -384.038729 Entropy (-ST): -0.340156 Local: +23.829670 -------------------------- Free energy: -513.298172 Extrapolated: -513.128094 Dipole-layer corrected work functions: 5.631353, 6.498812 eV Spin contamination: 3.298799 electrons Fermi level: -6.06508 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12485 0.25590 -6.20636 0.31468 0 338 -6.06919 0.17352 -6.13880 0.27124 0 339 -6.02696 0.10604 -6.11073 0.23787 0 340 -5.97251 0.04523 -6.03459 0.11736 1 337 -6.09748 0.21884 -6.17634 0.30083 1 338 -6.06244 0.16226 -6.14081 0.27324 1 339 -5.99017 0.06090 -6.03604 0.11958 1 340 -5.92706 0.01983 -6.01421 0.08850 No gap Forces in eV/Ang: 0 O -0.00014 0.05004 -0.37539 1 O 0.00012 -0.00637 0.35638 2 O -0.48879 0.00129 -0.67949 3 O 0.48885 0.00122 -0.67946 4 O 0.00022 -0.02318 -0.00291 5 O -0.00110 -0.01107 0.59833 6 O -0.01174 -0.00128 -0.09057 7 O 0.01137 -0.00161 -0.09155 8 O -0.00344 0.02312 0.15187 9 O 0.00170 -0.01210 -0.04544 10 O 0.01533 0.03029 -0.03691 11 O -0.01711 0.02967 -0.03819 12 O -0.00735 -0.10054 0.00137 13 O -0.00012 -0.07096 -0.34402 14 O 0.00051 0.04950 0.35400 15 O -0.47650 0.00428 -0.68342 16 O 0.47654 0.00430 -0.68343 17 O -0.00200 -0.04535 0.00967 18 O -0.00097 -0.06759 0.22449 19 O -0.05062 -0.02095 -0.05051 20 O 0.05038 -0.02103 -0.05208 21 O -0.00773 -0.28351 0.11176 22 O -0.00059 0.01094 -0.08143 23 O -0.01397 0.04340 -0.02798 24 O 0.01038 0.04791 -0.02451 25 O 0.00920 0.03250 0.14383 26 O -0.03739 -0.01490 -0.02837 27 O 0.05821 -0.02599 -0.01306 28 O 0.00002 0.01414 -0.33698 29 O 0.00032 -0.04196 0.37861 30 O -0.48564 -0.00447 -0.68251 31 O 0.48550 -0.00456 -0.68244 32 O -0.00403 0.00904 -0.02988 33 O -0.00209 0.00696 0.30733 34 O 0.01604 0.00998 -0.08521 35 O -0.01623 0.01033 -0.08622 36 O -0.00272 0.12657 -0.01098 37 O -0.00190 -0.08815 -0.05343 38 O -0.01031 0.02007 0.03033 39 O 0.00858 0.01946 0.03299 40 O -0.00325 -0.03810 -0.02911 41 O 0.06838 -0.00202 -0.01386 42 O -0.07880 -0.01921 -0.02402 43 O 0.00004 -0.00218 1.59748 44 O 0.00005 -0.00974 1.65238 45 O 0.00011 0.01461 1.63505 46 Ru -0.00000 0.00532 1.67740 47 Ru -0.00028 -0.00615 -2.51994 48 Ru -0.00039 -0.01558 0.30468 49 Ru 0.00045 -0.08213 -0.27551 50 Ru -0.00049 0.04236 -0.04709 51 Ru -0.00223 -0.06373 0.04485 52 Ru -0.00694 0.13769 0.04330 53 Ru -0.01663 0.17402 -0.07458 54 Ru 0.00000 -0.01905 1.66738 55 Ru -0.00043 0.00492 -2.46551 56 Ru -0.00153 -0.02681 0.39175 57 Ru 0.00066 0.06680 -0.43075 58 Ru -0.00121 -0.03259 0.05287 59 Ru -0.00178 -0.01982 -0.01646 60 Ru 0.00000 0.01058 1.65217 61 Ru 0.00011 0.00137 -2.51712 62 Ru -0.00086 0.01909 0.36897 63 Ru 0.00038 0.03411 -0.30587 64 Ru 0.00093 0.04122 0.08852 65 Ru -0.00020 0.01952 0.03747 66 Ru 0.00525 -0.16650 0.18935 67 O 0.00851 0.00158 0.01074 68 O -0.00118 0.09046 -0.00069 69 O 0.00678 -0.11156 0.00323 70 Ni 0.00225 0.01475 0.05626 71 Ni 0.00318 0.11192 -0.10756 72 Ni -0.01230 0.03642 0.26243 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197244 0.001937 20.154721 ( 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 -0.003630 0.034270 23.472717 ( 0.0000, 0.0000, 0.0000) 9 O 3.195870 0.008503 22.775936 ( 0.0000, 0.0000, 0.0000) 10 O 1.232324 1.529281 21.430523 ( 0.0000, 0.0000, 0.0000) 11 O 5.160786 1.529388 21.429552 ( 0.0000, 0.0000, 0.0000) 12 O 4.438435 1.550159 24.736765 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196868 3.096458 20.171902 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002363 3.160462 23.337904 ( 0.0000, 0.0000, 0.0000) 22 O 3.196390 3.092356 22.563765 ( 0.0000, 0.0000, 0.0000) 23 O 1.247927 4.645205 21.386816 ( 0.0000, 0.0000, 0.0000) 24 O 5.144434 4.644702 21.386199 ( 0.0000, 0.0000, 0.0000) 25 O -0.004860 3.127057 25.781165 ( 0.0000, 0.0000, 0.0000) 26 O 4.404743 4.679765 24.662909 ( 0.0000, 0.0000, 0.0000) 27 O 1.983128 4.679494 24.659430 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196923 6.214250 20.170872 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003784 6.162676 23.254963 ( 0.0000, 0.0000, 0.0000) 37 O 3.195750 6.211921 22.666733 ( 0.0000, 0.0000, 0.0000) 38 O 1.248521 7.781289 21.419317 ( 0.0000, 0.0000, 0.0000) 39 O 5.144394 7.781555 21.418441 ( 0.0000, 0.0000, 0.0000) 40 O -0.003222 6.221954 25.704201 ( 0.0000, 0.0000, 0.0000) 41 O 4.437938 7.725858 24.631515 ( 0.0000, 0.0000, 0.0000) 42 O 1.951499 7.728927 24.628672 ( 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 -0.001268 -0.017300 21.460417 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196869 1.508074 21.447901 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194016 -0.029873 24.868955 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004218 1.706549 24.631441 ( 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 -0.001079 3.088638 21.404866 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196333 4.681985 21.431831 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001349 6.201506 21.417406 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196489 7.779263 21.467143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193939 6.156730 24.970226 ( 0.0000, 0.0000, 0.0000) 67 O 3.184610 6.251214 26.636813 ( 0.0000, 0.0000, 0.0000) 68 O 3.198100 -0.100722 26.565665 ( 0.0000, 0.0000, 0.0000) 69 O 1.946748 1.549104 24.740682 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003462 7.679146 24.547652 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003729 4.737170 24.583229 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193820 3.103803 24.489287 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:53:24 -2.93 +inf -513.349210 3 1 -1.0753 iter: 2 19:54:20 -2.94 -2.44 -514.944771 3 1 -1.6006 iter: 3 19:55:14 -3.20 -1.92 -513.140346 3 1 -1.2863 iter: 4 19:56:09 -4.13 -3.10 -513.135310 3 1 -1.3187 iter: 5 19:57:03 -4.68 -3.24 -513.132289 2 1 -1.3391 iter: 6 19:57:58 -4.93 -3.47 -513.131450 2 1 -1.3419 iter: 7 19:58:53 -4.91 -3.63 -513.131517 2 1 -1.3403 iter: 8 19:59:48 -5.16 -3.79 -513.131595 2 1 -1.3316 iter: 9 20:00:43 -5.54 -3.83 -513.131595 2 1 -1.3255 iter: 10 20:01:39 -6.17 -3.71 -513.131428 2 1 -1.3224 iter: 11 20:02:34 -6.54 -3.91 -513.131383 2 1 -1.3170 iter: 12 20:03:29 -6.36 -3.93 -513.131354 2 1 -1.3096 iter: 13 20:04:24 -6.08 -3.99 -513.131304 2 1 -1.3042 iter: 14 20:05:19 -6.56 -3.97 -513.131713 2 1 -1.3004 iter: 15 20:06:13 -6.29 -3.94 -513.131333 2 1 -1.2999 iter: 16 20:07:09 -6.23 -4.16 -513.131361 2 1 -1.2962 Converged after 16 iterations. Dipole moment: (-54.443199, -36.976973, -0.282993) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.301234) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010446) 1 O ( 0.000000, 0.000000, -0.028526) 2 O ( 0.000000, 0.000000, 0.019932) 3 O ( 0.000000, 0.000000, 0.019938) 4 O ( 0.000000, 0.000000, 0.024372) 5 O ( 0.000000, 0.000000, -0.004927) 6 O ( 0.000000, 0.000000, -0.000124) 7 O ( 0.000000, 0.000000, -0.000129) 8 O ( 0.000000, 0.000000, -0.005823) 9 O ( 0.000000, 0.000000, 0.012251) 10 O ( 0.000000, 0.000000, 0.005414) 11 O ( 0.000000, 0.000000, 0.005488) 12 O ( 0.000000, 0.000000, -0.008249) 13 O ( 0.000000, 0.000000, 0.008966) 14 O ( 0.000000, 0.000000, -0.025239) 15 O ( 0.000000, 0.000000, 0.018621) 16 O ( 0.000000, 0.000000, 0.018621) 17 O ( 0.000000, 0.000000, 0.009378) 18 O ( 0.000000, 0.000000, -0.002425) 19 O ( 0.000000, 0.000000, 0.001304) 20 O ( 0.000000, 0.000000, 0.001275) 21 O ( 0.000000, 0.000000, 0.005069) 22 O ( 0.000000, 0.000000, -0.036130) 23 O ( 0.000000, 0.000000, -0.000581) 24 O ( 0.000000, 0.000000, -0.000451) 25 O ( 0.000000, 0.000000, -0.007985) 26 O ( 0.000000, 0.000000, -0.036660) 27 O ( 0.000000, 0.000000, -0.036401) 28 O ( 0.000000, 0.000000, 0.012747) 29 O ( 0.000000, 0.000000, -0.026933) 30 O ( 0.000000, 0.000000, 0.020372) 31 O ( 0.000000, 0.000000, 0.020384) 32 O ( 0.000000, 0.000000, 0.011103) 33 O ( 0.000000, 0.000000, -0.002913) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000018) 36 O ( 0.000000, 0.000000, 0.116343) 37 O ( 0.000000, 0.000000, 0.010351) 38 O ( 0.000000, 0.000000, -0.000405) 39 O ( 0.000000, 0.000000, -0.000344) 40 O ( 0.000000, 0.000000, 0.064949) 41 O ( 0.000000, 0.000000, 0.008040) 42 O ( 0.000000, 0.000000, 0.007962) 43 O ( 0.000000, 0.000000, -0.167071) 44 O ( 0.000000, 0.000000, -0.157432) 45 O ( 0.000000, 0.000000, -0.156832) 46 Ru ( 0.000000, 0.000000, 0.286971) 47 Ru ( 0.000000, 0.000000, -0.652549) 48 Ru ( 0.000000, 0.000000, 0.062317) 49 Ru ( 0.000000, 0.000000, -0.010994) 50 Ru ( 0.000000, 0.000000, 0.031203) 51 Ru ( 0.000000, 0.000000, 0.235707) 52 Ru ( 0.000000, 0.000000, 0.023090) 53 Ru ( 0.000000, 0.000000, 0.149142) 54 Ru ( 0.000000, 0.000000, 0.258247) 55 Ru ( 0.000000, 0.000000, -0.598190) 56 Ru ( 0.000000, 0.000000, 0.063433) 57 Ru ( 0.000000, 0.000000, -0.027006) 58 Ru ( 0.000000, 0.000000, -0.063668) 59 Ru ( 0.000000, 0.000000, 0.123716) 60 Ru ( 0.000000, 0.000000, 0.281957) 61 Ru ( 0.000000, 0.000000, -0.660886) 62 Ru ( 0.000000, 0.000000, 0.092710) 63 Ru ( 0.000000, 0.000000, -0.051828) 64 Ru ( 0.000000, 0.000000, -0.021711) 65 Ru ( 0.000000, 0.000000, 0.091385) 66 Ru ( 0.000000, 0.000000, 0.012784) 67 O ( 0.000000, 0.000000, 0.026800) 68 O ( 0.000000, 0.000000, 0.009873) 69 O ( 0.000000, 0.000000, -0.008032) 70 Ni ( 0.000000, 0.000000, 0.625461) 71 Ni ( 0.000000, 0.000000, -0.118569) 72 Ni ( 0.000000, 0.000000, -1.063635) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.933055 Potential: -535.726738 External: +0.000000 XC: -383.991364 Entropy (-ST): -0.341511 Local: +23.824442 -------------------------- Free energy: -513.302116 Extrapolated: -513.131361 Dipole-layer corrected work functions: 5.629353, 6.487928 eV Spin contamination: 3.221930 electrons Fermi level: -6.05864 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11689 0.25409 -6.19954 0.31455 0 338 -6.06133 0.17114 -6.13438 0.27326 0 339 -6.01926 0.10422 -6.10389 0.23733 0 340 -5.96660 0.04565 -6.02833 0.11765 1 337 -6.08957 0.21663 -6.17116 0.30156 1 338 -6.05356 0.15821 -6.13550 0.27435 1 339 -5.98301 0.06018 -6.03235 0.12384 1 340 -5.92073 0.01987 -6.00940 0.09065 No gap Forces in eV/Ang: 0 O -0.00010 0.05199 -0.36949 1 O 0.00011 -0.00588 0.35621 2 O -0.48856 0.00124 -0.67820 3 O 0.48863 0.00117 -0.67816 4 O 0.00021 -0.04107 -0.00916 5 O -0.00124 -0.00888 0.53792 6 O -0.00973 0.00075 -0.09028 7 O 0.00935 0.00039 -0.09141 8 O -0.00327 -0.01209 0.03302 9 O -0.00225 -0.01544 0.00564 10 O -0.00394 0.01890 -0.01260 11 O 0.00014 0.01794 -0.01572 12 O -0.01004 -0.03229 -0.02331 13 O -0.00013 -0.06812 -0.34589 14 O 0.00053 0.04987 0.34417 15 O -0.47667 0.00359 -0.68156 16 O 0.47672 0.00362 -0.68158 17 O -0.00174 -0.04952 -0.05760 18 O -0.00116 -0.05267 0.24766 19 O -0.04795 -0.02481 -0.04921 20 O 0.04769 -0.02496 -0.05095 21 O -0.01060 -0.11746 0.06128 22 O 0.00023 -0.02669 -0.03313 23 O -0.00973 0.01936 -0.05328 24 O 0.00348 0.02341 -0.04979 25 O 0.02018 0.17349 0.00787 26 O -0.01197 -0.01786 -0.00057 27 O 0.03304 -0.02069 0.01400 28 O 0.00002 0.01259 -0.33892 29 O 0.00036 -0.04336 0.37613 30 O -0.48613 -0.00386 -0.68124 31 O 0.48599 -0.00395 -0.68118 32 O -0.00404 0.04920 -0.01482 33 O -0.00233 0.00877 0.33309 34 O 0.01449 0.01118 -0.08157 35 O -0.01470 0.01164 -0.08269 36 O -0.00613 0.02054 0.03004 37 O -0.00123 -0.04768 -0.08190 38 O -0.01263 0.00736 0.03829 39 O 0.01314 0.00688 0.04053 40 O -0.00143 0.00655 0.00983 41 O -0.00158 -0.01532 0.02716 42 O -0.00691 -0.03109 0.01531 43 O 0.00004 -0.00154 1.59870 44 O 0.00005 -0.01036 1.65227 45 O 0.00011 0.01465 1.63644 46 Ru 0.00000 0.00398 1.68573 47 Ru -0.00027 -0.00481 -2.51816 48 Ru -0.00032 -0.02049 0.31422 49 Ru 0.00040 -0.08799 -0.27511 50 Ru -0.00027 0.02850 0.03764 51 Ru -0.00107 -0.02113 0.07185 52 Ru -0.00736 0.00740 -0.03921 53 Ru -0.00452 0.16203 -0.08475 54 Ru 0.00001 -0.01829 1.67467 55 Ru -0.00044 0.00510 -2.46157 56 Ru -0.00157 -0.03085 0.43646 57 Ru 0.00057 0.06690 -0.40929 58 Ru -0.00226 -0.01941 0.00995 59 Ru -0.00093 -0.00313 -0.01277 60 Ru 0.00001 0.01141 1.66135 61 Ru 0.00008 0.00047 -2.51303 62 Ru -0.00094 0.02902 0.37077 63 Ru 0.00034 0.03616 -0.30089 64 Ru -0.00005 0.02922 -0.00424 65 Ru -0.00130 -0.02335 -0.00759 66 Ru -0.00066 -0.03943 0.05361 67 O 0.00773 0.05141 0.12713 68 O -0.00200 0.01850 0.06182 69 O 0.00259 -0.04947 -0.02407 70 Ni 0.00116 -0.02188 0.04794 71 Ni 0.00376 0.04942 -0.05047 72 Ni -0.00694 -0.00374 0.08123 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197256 -0.001764 20.154670 ( 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 -0.003803 0.033427 23.470683 ( 0.0000, 0.0000, 0.0000) 9 O 3.195720 0.008486 22.775979 ( 0.0000, 0.0000, 0.0000) 10 O 1.231982 1.530974 21.429956 ( 0.0000, 0.0000, 0.0000) 11 O 5.160978 1.531058 21.428799 ( 0.0000, 0.0000, 0.0000) 12 O 4.436831 1.548795 24.733129 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196780 3.093703 20.167679 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.002877 3.154085 23.340097 ( 0.0000, 0.0000, 0.0000) 22 O 3.196398 3.090859 22.562344 ( 0.0000, 0.0000, 0.0000) 23 O 1.248112 4.646192 21.382441 ( 0.0000, 0.0000, 0.0000) 24 O 5.144066 4.645867 21.381957 ( 0.0000, 0.0000, 0.0000) 25 O -0.003523 3.136953 25.781196 ( 0.0000, 0.0000, 0.0000) 26 O 4.403498 4.678628 24.662359 ( 0.0000, 0.0000, 0.0000) 27 O 1.985190 4.678534 24.659441 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196789 6.218333 20.170925 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003944 6.166916 23.257199 ( 0.0000, 0.0000, 0.0000) 37 O 3.195582 6.208716 22.663688 ( 0.0000, 0.0000, 0.0000) 38 O 1.247933 7.781225 21.421247 ( 0.0000, 0.0000, 0.0000) 39 O 5.144986 7.781450 21.420441 ( 0.0000, 0.0000, 0.0000) 40 O -0.003304 6.221425 25.704816 ( 0.0000, 0.0000, 0.0000) 41 O 4.436866 7.723692 24.632625 ( 0.0000, 0.0000, 0.0000) 42 O 1.952270 7.726050 24.629286 ( 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 -0.001311 -0.016114 21.462851 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196801 1.506003 21.447397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193733 -0.030546 24.870165 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004657 1.709621 24.636510 ( 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 -0.001149 3.089358 21.405992 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196321 4.680748 21.428793 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001316 6.203135 21.418777 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196457 7.778931 21.469590 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194039 6.154474 24.976342 ( 0.0000, 0.0000, 0.0000) 67 O 3.184586 6.254294 26.641738 ( 0.0000, 0.0000, 0.0000) 68 O 3.197985 -0.100274 26.567675 ( 0.0000, 0.0000, 0.0000) 69 O 1.947760 1.547156 24.737185 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003370 7.682313 24.552410 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003622 4.739472 24.577173 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193347 3.103823 24.499350 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:09:38 -2.61 +inf -513.538574 4 1 -1.2669 iter: 2 20:10:33 -2.62 -2.30 -516.994212 3 1 -0.7746 iter: 3 20:11:28 -3.07 -1.81 -513.249667 3 1 -1.3552 iter: 4 20:12:23 -3.24 -2.61 -513.142565 2 1 -1.3948 iter: 5 20:13:17 -3.95 -3.25 -513.140921 3 1 -1.3885 iter: 6 20:14:12 -4.69 -3.29 -513.140214 2 1 -1.3858 iter: 7 20:15:07 -4.66 -3.37 -513.136411 2 1 -1.3696 iter: 8 20:16:02 -5.13 -3.61 -513.136177 2 1 -1.3635 iter: 9 20:16:58 -5.35 -3.66 -513.136067 2 1 -1.3550 iter: 10 20:17:53 -5.92 -3.61 -513.136070 2 1 -1.3516 iter: 11 20:18:48 -6.03 -3.73 -513.135997 2 1 -1.3458 iter: 12 20:19:44 -5.87 -3.75 -513.135941 2 1 -1.3440 iter: 13 20:20:38 -5.89 -3.81 -513.135849 2 1 -1.3363 iter: 14 20:21:33 -5.81 -3.85 -513.136841 2 1 -1.3165 iter: 15 20:22:27 -5.99 -3.66 -513.135798 2 1 -1.3286 iter: 16 20:23:22 -6.13 -4.02 -513.135861 2 1 -1.3231 Converged after 16 iterations. Dipole moment: (-54.450659, -36.677178, -0.279022) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.330271) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010127) 1 O ( 0.000000, 0.000000, -0.028514) 2 O ( 0.000000, 0.000000, 0.019554) 3 O ( 0.000000, 0.000000, 0.019562) 4 O ( 0.000000, 0.000000, 0.024959) 5 O ( 0.000000, 0.000000, -0.004702) 6 O ( 0.000000, 0.000000, -0.000202) 7 O ( 0.000000, 0.000000, -0.000207) 8 O ( 0.000000, 0.000000, -0.006103) 9 O ( 0.000000, 0.000000, 0.012070) 10 O ( 0.000000, 0.000000, 0.005205) 11 O ( 0.000000, 0.000000, 0.005296) 12 O ( 0.000000, 0.000000, -0.008814) 13 O ( 0.000000, 0.000000, 0.008312) 14 O ( 0.000000, 0.000000, -0.025317) 15 O ( 0.000000, 0.000000, 0.018232) 16 O ( 0.000000, 0.000000, 0.018234) 17 O ( 0.000000, 0.000000, 0.009305) 18 O ( 0.000000, 0.000000, -0.002242) 19 O ( 0.000000, 0.000000, 0.001333) 20 O ( 0.000000, 0.000000, 0.001301) 21 O ( 0.000000, 0.000000, 0.004278) 22 O ( 0.000000, 0.000000, -0.036830) 23 O ( 0.000000, 0.000000, -0.000874) 24 O ( 0.000000, 0.000000, -0.000725) 25 O ( 0.000000, 0.000000, -0.007414) 26 O ( 0.000000, 0.000000, -0.036151) 27 O ( 0.000000, 0.000000, -0.035930) 28 O ( 0.000000, 0.000000, 0.012452) 29 O ( 0.000000, 0.000000, -0.026934) 30 O ( 0.000000, 0.000000, 0.020115) 31 O ( 0.000000, 0.000000, 0.020126) 32 O ( 0.000000, 0.000000, 0.010730) 33 O ( 0.000000, 0.000000, -0.002737) 34 O ( 0.000000, 0.000000, -0.000049) 35 O ( 0.000000, 0.000000, -0.000066) 36 O ( 0.000000, 0.000000, 0.116090) 37 O ( 0.000000, 0.000000, 0.010869) 38 O ( 0.000000, 0.000000, -0.000576) 39 O ( 0.000000, 0.000000, -0.000506) 40 O ( 0.000000, 0.000000, 0.062668) 41 O ( 0.000000, 0.000000, 0.007830) 42 O ( 0.000000, 0.000000, 0.007774) 43 O ( 0.000000, 0.000000, -0.167060) 44 O ( 0.000000, 0.000000, -0.157613) 45 O ( 0.000000, 0.000000, -0.156757) 46 Ru ( 0.000000, 0.000000, 0.283853) 47 Ru ( 0.000000, 0.000000, -0.652488) 48 Ru ( 0.000000, 0.000000, 0.060125) 49 Ru ( 0.000000, 0.000000, -0.011103) 50 Ru ( 0.000000, 0.000000, 0.026759) 51 Ru ( 0.000000, 0.000000, 0.238217) 52 Ru ( 0.000000, 0.000000, 0.025789) 53 Ru ( 0.000000, 0.000000, 0.144470) 54 Ru ( 0.000000, 0.000000, 0.252048) 55 Ru ( 0.000000, 0.000000, -0.599048) 56 Ru ( 0.000000, 0.000000, 0.063681) 57 Ru ( 0.000000, 0.000000, -0.027658) 58 Ru ( 0.000000, 0.000000, -0.063854) 59 Ru ( 0.000000, 0.000000, 0.115906) 60 Ru ( 0.000000, 0.000000, 0.278303) 61 Ru ( 0.000000, 0.000000, -0.659442) 62 Ru ( 0.000000, 0.000000, 0.093157) 63 Ru ( 0.000000, 0.000000, -0.051652) 64 Ru ( 0.000000, 0.000000, -0.020416) 65 Ru ( 0.000000, 0.000000, 0.100120) 66 Ru ( 0.000000, 0.000000, 0.012782) 67 O ( 0.000000, 0.000000, 0.026484) 68 O ( 0.000000, 0.000000, 0.011839) 69 O ( 0.000000, 0.000000, -0.008698) 70 Ni ( 0.000000, 0.000000, 0.624604) 71 Ni ( 0.000000, 0.000000, -0.119530) 72 Ni ( 0.000000, 0.000000, -1.064873) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.590182 Potential: -535.487952 External: +0.000000 XC: -383.899243 Entropy (-ST): -0.342422 Local: +23.832363 -------------------------- Free energy: -513.307072 Extrapolated: -513.135861 Dipole-layer corrected work functions: 5.630049, 6.476578 eV Spin contamination: 3.194249 electrons Fermi level: -6.05331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11014 0.25235 -6.19863 0.31605 0 338 -6.05486 0.16924 -6.12940 0.27360 0 339 -6.01342 0.10350 -6.09837 0.23706 0 340 -5.96142 0.04576 -6.02279 0.11732 1 337 -6.08378 0.21594 -6.16649 0.30194 1 338 -6.04673 0.15572 -6.13100 0.27515 1 339 -5.97687 0.05939 -6.02746 0.12451 1 340 -5.91620 0.02017 -6.00500 0.09188 No gap Forces in eV/Ang: 0 O -0.00010 0.05328 -0.37229 1 O 0.00010 -0.00489 0.35861 2 O -0.48936 0.00127 -0.67891 3 O 0.48940 0.00120 -0.67888 4 O -0.00022 -0.01394 -0.01192 5 O -0.00131 -0.00786 0.54091 6 O -0.00779 -0.00451 -0.09551 7 O 0.00738 -0.00500 -0.09664 8 O -0.00414 0.00401 0.07028 9 O -0.00251 -0.02997 0.03294 10 O 0.00362 -0.01201 -0.00460 11 O -0.00858 -0.01353 -0.00819 12 O 0.04359 -0.00539 0.03468 13 O -0.00012 -0.06405 -0.34774 14 O 0.00058 0.05094 0.33867 15 O -0.47828 0.00327 -0.68198 16 O 0.47829 0.00328 -0.68198 17 O 0.00108 -0.03964 -0.02676 18 O -0.00133 -0.05100 0.25094 19 O -0.05117 -0.02094 -0.04819 20 O 0.05087 -0.02108 -0.05026 21 O -0.01038 -0.03686 0.02092 22 O -0.00067 -0.01999 -0.01247 23 O -0.02039 0.01800 -0.01760 24 O 0.01907 0.02090 -0.01767 25 O 0.01276 0.18408 -0.01994 26 O -0.00253 -0.00483 0.01391 27 O 0.01587 -0.01530 0.02552 28 O -0.00000 0.00995 -0.34241 29 O 0.00048 -0.04420 0.37617 30 O -0.48656 -0.00356 -0.68184 31 O 0.48646 -0.00366 -0.68178 32 O -0.00479 0.01700 -0.01876 33 O -0.00240 0.01827 0.33671 34 O 0.01693 0.01057 -0.08990 35 O -0.01714 0.01116 -0.09123 36 O -0.00679 -0.02800 0.00513 37 O 0.00255 -0.03453 -0.07735 38 O -0.00629 0.01619 0.04085 39 O 0.00711 0.01634 0.04277 40 O -0.00067 0.01527 -0.00701 41 O -0.00364 0.00543 0.04366 42 O -0.00302 -0.01090 0.03671 43 O 0.00004 -0.00225 1.59772 44 O 0.00006 -0.00978 1.65076 45 O 0.00011 0.01530 1.63524 46 Ru -0.00001 0.00402 1.68576 47 Ru -0.00025 -0.00322 -2.52165 48 Ru -0.00022 -0.03063 0.31635 49 Ru 0.00041 -0.09178 -0.27323 50 Ru 0.00006 0.01706 -0.00107 51 Ru -0.00145 0.00537 0.06945 52 Ru -0.00706 0.00278 -0.05127 53 Ru -0.00449 0.08764 -0.12305 54 Ru 0.00001 -0.01770 1.67531 55 Ru -0.00046 0.00390 -2.46606 56 Ru -0.00174 -0.04058 0.40136 57 Ru 0.00049 0.06747 -0.40940 58 Ru -0.00328 -0.02423 -0.02380 59 Ru -0.00243 -0.00940 0.01020 60 Ru 0.00002 0.01108 1.66217 61 Ru 0.00004 0.00010 -2.51472 62 Ru -0.00127 0.04164 0.37257 63 Ru 0.00028 0.03748 -0.29420 64 Ru -0.00133 0.01049 -0.02577 65 Ru -0.00036 -0.01294 -0.05967 66 Ru 0.00291 -0.01688 -0.03606 67 O 0.00312 0.05181 0.18445 68 O -0.00347 0.01469 0.05780 69 O -0.03473 -0.02954 0.01146 70 Ni -0.00165 -0.05978 0.00644 71 Ni 0.00428 0.02981 0.03181 72 Ni -0.00082 -0.01346 -0.04618 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197256 -0.004813 20.154318 ( 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 -0.004041 0.033388 23.472346 ( 0.0000, 0.0000, 0.0000) 9 O 3.195581 0.008097 22.777785 ( 0.0000, 0.0000, 0.0000) 10 O 1.231649 1.531530 21.429820 ( 0.0000, 0.0000, 0.0000) 11 O 5.161101 1.531574 21.428447 ( 0.0000, 0.0000, 0.0000) 12 O 4.437120 1.547882 24.732339 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196751 3.090926 20.164254 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003426 3.150697 23.341160 ( 0.0000, 0.0000, 0.0000) 22 O 3.196441 3.089343 22.558495 ( 0.0000, 0.0000, 0.0000) 23 O 1.247935 4.647123 21.378531 ( 0.0000, 0.0000, 0.0000) 24 O 5.144121 4.646977 21.378129 ( 0.0000, 0.0000, 0.0000) 25 O -0.002331 3.149244 25.780279 ( 0.0000, 0.0000, 0.0000) 26 O 4.402588 4.677325 24.663937 ( 0.0000, 0.0000, 0.0000) 27 O 1.986872 4.677133 24.661554 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196615 6.221615 20.170596 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004171 6.168963 23.258041 ( 0.0000, 0.0000, 0.0000) 37 O 3.195513 6.205578 22.661199 ( 0.0000, 0.0000, 0.0000) 38 O 1.247499 7.781457 21.423545 ( 0.0000, 0.0000, 0.0000) 39 O 5.145427 7.781647 21.422817 ( 0.0000, 0.0000, 0.0000) 40 O -0.003364 6.221273 25.704893 ( 0.0000, 0.0000, 0.0000) 41 O 4.436460 7.721994 24.635345 ( 0.0000, 0.0000, 0.0000) 42 O 1.952382 7.723538 24.631561 ( 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 -0.001355 -0.015366 21.465027 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196717 1.503475 21.446936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193404 -0.031591 24.871335 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005112 1.714970 24.638025 ( 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 -0.001259 3.089558 21.405491 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196267 4.680006 21.425783 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001317 6.204033 21.418691 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196432 7.778727 21.471178 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194224 6.151935 24.981614 ( 0.0000, 0.0000, 0.0000) 67 O 3.184675 6.258446 26.648758 ( 0.0000, 0.0000, 0.0000) 68 O 3.197809 -0.100900 26.570165 ( 0.0000, 0.0000, 0.0000) 69 O 1.947183 1.545419 24.736060 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003335 7.683171 24.555786 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003476 4.742364 24.573190 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193000 3.102675 24.498930 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:25:53 -2.81 +inf -513.214697 3 1 -1.2434 iter: 2 20:26:49 -3.24 -2.69 -513.622790 3 1 -0.7893 iter: 3 20:27:45 -3.71 -2.26 -513.145834 2 1 -1.3024 iter: 4 20:28:40 -4.11 -3.17 -513.141208 2 1 -1.3100 iter: 5 20:29:35 -4.98 -3.45 -513.140307 2 1 -1.3173 iter: 6 20:30:31 -4.89 -3.50 -513.139303 2 1 -1.3085 iter: 7 20:31:26 -5.23 -3.64 -513.138933 2 1 -1.3121 iter: 8 20:32:22 -5.61 -3.74 -513.139140 2 1 -1.3099 iter: 9 20:33:18 -5.87 -3.75 -513.138952 2 1 -1.3115 iter: 10 20:34:14 -6.08 -3.82 -513.139015 2 1 -1.3102 iter: 11 20:35:10 -6.24 -3.90 -513.138955 2 1 -1.3100 iter: 12 20:36:06 -6.27 -3.91 -513.139040 2 1 -1.3075 iter: 13 20:37:01 -6.36 -3.94 -513.138886 2 1 -1.3076 iter: 14 20:37:56 -6.35 -4.01 -513.138898 2 1 -1.3049 Converged after 14 iterations. Dipole moment: (-54.436636, -36.321305, -0.278649) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.308167) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010496) 1 O ( 0.000000, 0.000000, -0.028344) 2 O ( 0.000000, 0.000000, 0.020094) 3 O ( 0.000000, 0.000000, 0.020106) 4 O ( 0.000000, 0.000000, 0.025602) 5 O ( 0.000000, 0.000000, -0.004931) 6 O ( 0.000000, 0.000000, -0.000236) 7 O ( 0.000000, 0.000000, -0.000242) 8 O ( 0.000000, 0.000000, -0.005824) 9 O ( 0.000000, 0.000000, 0.012214) 10 O ( 0.000000, 0.000000, 0.005221) 11 O ( 0.000000, 0.000000, 0.005332) 12 O ( 0.000000, 0.000000, -0.009146) 13 O ( 0.000000, 0.000000, 0.008457) 14 O ( 0.000000, 0.000000, -0.025240) 15 O ( 0.000000, 0.000000, 0.018737) 16 O ( 0.000000, 0.000000, 0.018740) 17 O ( 0.000000, 0.000000, 0.009215) 18 O ( 0.000000, 0.000000, -0.002327) 19 O ( 0.000000, 0.000000, 0.001391) 20 O ( 0.000000, 0.000000, 0.001357) 21 O ( 0.000000, 0.000000, 0.003933) 22 O ( 0.000000, 0.000000, -0.037069) 23 O ( 0.000000, 0.000000, -0.001030) 24 O ( 0.000000, 0.000000, -0.000863) 25 O ( 0.000000, 0.000000, -0.008817) 26 O ( 0.000000, 0.000000, -0.036462) 27 O ( 0.000000, 0.000000, -0.036308) 28 O ( 0.000000, 0.000000, 0.012762) 29 O ( 0.000000, 0.000000, -0.026808) 30 O ( 0.000000, 0.000000, 0.020699) 31 O ( 0.000000, 0.000000, 0.020709) 32 O ( 0.000000, 0.000000, 0.010471) 33 O ( 0.000000, 0.000000, -0.002824) 34 O ( 0.000000, 0.000000, -0.000048) 35 O ( 0.000000, 0.000000, -0.000070) 36 O ( 0.000000, 0.000000, 0.117375) 37 O ( 0.000000, 0.000000, 0.011281) 38 O ( 0.000000, 0.000000, -0.000622) 39 O ( 0.000000, 0.000000, -0.000542) 40 O ( 0.000000, 0.000000, 0.061729) 41 O ( 0.000000, 0.000000, 0.007641) 42 O ( 0.000000, 0.000000, 0.007604) 43 O ( 0.000000, 0.000000, -0.167334) 44 O ( 0.000000, 0.000000, -0.158098) 45 O ( 0.000000, 0.000000, -0.157171) 46 Ru ( 0.000000, 0.000000, 0.291811) 47 Ru ( 0.000000, 0.000000, -0.654081) 48 Ru ( 0.000000, 0.000000, 0.058522) 49 Ru ( 0.000000, 0.000000, -0.011206) 50 Ru ( 0.000000, 0.000000, 0.025730) 51 Ru ( 0.000000, 0.000000, 0.242658) 52 Ru ( 0.000000, 0.000000, 0.027071) 53 Ru ( 0.000000, 0.000000, 0.140423) 54 Ru ( 0.000000, 0.000000, 0.258066) 55 Ru ( 0.000000, 0.000000, -0.602211) 56 Ru ( 0.000000, 0.000000, 0.064148) 57 Ru ( 0.000000, 0.000000, -0.028191) 58 Ru ( 0.000000, 0.000000, -0.064595) 59 Ru ( 0.000000, 0.000000, 0.110729) 60 Ru ( 0.000000, 0.000000, 0.285614) 61 Ru ( 0.000000, 0.000000, -0.659780) 62 Ru ( 0.000000, 0.000000, 0.094006) 63 Ru ( 0.000000, 0.000000, -0.052639) 64 Ru ( 0.000000, 0.000000, -0.017838) 65 Ru ( 0.000000, 0.000000, 0.106729) 66 Ru ( 0.000000, 0.000000, 0.013702) 67 O ( 0.000000, 0.000000, 0.027152) 68 O ( 0.000000, 0.000000, 0.012629) 69 O ( 0.000000, 0.000000, -0.009141) 70 Ni ( 0.000000, 0.000000, 0.626441) 71 Ni ( 0.000000, 0.000000, -0.117312) 72 Ni ( 0.000000, 0.000000, -1.068443) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.316220 Potential: -535.289027 External: +0.000000 XC: -383.843391 Entropy (-ST): -0.342342 Local: +23.848470 -------------------------- Free energy: -513.310069 Extrapolated: -513.138898 Dipole-layer corrected work functions: 5.631254, 6.476650 eV Spin contamination: 3.229121 electrons Fermi level: -6.05395 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11007 0.25148 -6.20100 0.31661 0 338 -6.05528 0.16888 -6.12900 0.27257 0 339 -6.01526 0.10522 -6.09871 0.23665 0 340 -5.96236 0.04601 -6.02318 0.11694 1 337 -6.08557 0.21767 -6.16749 0.30214 1 338 -6.04732 0.15563 -6.13175 0.27525 1 339 -5.97793 0.05980 -6.02636 0.12182 1 340 -5.91787 0.02057 -6.00462 0.09053 No gap Forces in eV/Ang: 0 O -0.00013 0.05437 -0.37094 1 O 0.00008 -0.00385 0.35977 2 O -0.48811 0.00098 -0.68010 3 O 0.48812 0.00091 -0.68006 4 O -0.00033 -0.00321 -0.00846 5 O -0.00140 -0.01004 0.54234 6 O -0.00504 -0.00653 -0.09976 7 O 0.00457 -0.00703 -0.10083 8 O -0.00505 0.02307 0.09070 9 O -0.00065 -0.03764 0.06327 10 O 0.00474 -0.03124 0.00541 11 O -0.01111 -0.03279 0.00118 12 O 0.07138 0.02081 0.05710 13 O -0.00008 -0.06136 -0.34667 14 O 0.00058 0.05198 0.33311 15 O -0.47726 0.00351 -0.68298 16 O 0.47725 0.00351 -0.68297 17 O 0.00216 -0.03591 -0.00251 18 O -0.00129 -0.05355 0.25287 19 O -0.05106 -0.02041 -0.04700 20 O 0.05068 -0.02066 -0.04920 21 O -0.00928 -0.01774 -0.00057 22 O 0.00016 -0.02415 0.00850 23 O -0.02096 0.02240 -0.01709 24 O 0.02025 0.02593 -0.02196 25 O 0.00022 0.17679 -0.05303 26 O -0.00329 0.00902 0.02123 27 O 0.01078 -0.01071 0.02955 28 O -0.00002 0.00641 -0.34306 29 O 0.00059 -0.04505 0.37617 30 O -0.48431 -0.00345 -0.68319 31 O 0.48425 -0.00355 -0.68314 32 O -0.00450 0.00479 -0.00832 33 O -0.00238 0.02581 0.33970 34 O 0.01951 0.01001 -0.09617 35 O -0.01978 0.01071 -0.09769 36 O -0.00652 -0.06181 0.00953 37 O 0.00542 -0.03096 -0.08293 38 O -0.00046 0.02294 0.04840 39 O 0.00039 0.02282 0.04925 40 O 0.00041 0.03331 -0.02126 41 O -0.00668 0.02495 0.05462 42 O -0.00017 0.01125 0.05154 43 O 0.00004 -0.00291 1.59918 44 O 0.00007 -0.00927 1.64991 45 O 0.00010 0.01614 1.63468 46 Ru -0.00001 0.00456 1.67923 47 Ru -0.00022 -0.00100 -2.52456 48 Ru -0.00008 -0.04051 0.31062 49 Ru 0.00047 -0.09672 -0.27314 50 Ru 0.00008 0.00740 0.01031 51 Ru -0.00144 0.02773 0.05880 52 Ru -0.00466 -0.00843 -0.03873 53 Ru -0.00087 0.02590 -0.10231 54 Ru 0.00002 -0.01744 1.67049 55 Ru -0.00047 0.00237 -2.47058 56 Ru -0.00181 -0.05159 0.38337 57 Ru 0.00054 0.06751 -0.41072 58 Ru -0.00336 -0.02859 -0.04066 59 Ru -0.00180 -0.01042 0.01010 60 Ru 0.00003 0.01050 1.65734 61 Ru -0.00002 -0.00069 -2.51754 62 Ru -0.00178 0.05521 0.36627 63 Ru 0.00034 0.04290 -0.29068 64 Ru -0.00170 0.02004 -0.03581 65 Ru -0.00006 -0.01623 -0.07977 66 Ru 0.00112 0.02101 0.01124 67 O -0.00126 0.05330 0.14877 68 O -0.00580 0.01473 0.04172 69 O -0.06019 -0.00892 0.02770 70 Ni -0.00316 -0.07194 -0.01977 71 Ni 0.00399 -0.00208 0.08475 72 Ni 0.00369 -0.01624 -0.05791 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197248 -0.013580 20.153116 ( 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 -0.004857 0.034417 23.480819 ( 0.0000, 0.0000, 0.0000) 9 O 3.195228 0.006415 22.785671 ( 0.0000, 0.0000, 0.0000) 10 O 1.230587 1.531911 21.430035 ( 0.0000, 0.0000, 0.0000) 11 O 5.161416 1.531820 21.427946 ( 0.0000, 0.0000, 0.0000) 12 O 4.440058 1.546131 24.732468 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196721 3.082348 20.154860 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005118 3.142562 23.343143 ( 0.0000, 0.0000, 0.0000) 22 O 3.196639 3.084402 22.545248 ( 0.0000, 0.0000, 0.0000) 23 O 1.247187 4.650151 21.366457 ( 0.0000, 0.0000, 0.0000) 24 O 5.144512 4.650596 21.366114 ( 0.0000, 0.0000, 0.0000) 25 O 0.000855 3.188838 25.775570 ( 0.0000, 0.0000, 0.0000) 26 O 4.399881 4.673625 24.670643 ( 0.0000, 0.0000, 0.0000) 27 O 1.991787 4.672636 24.669795 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196063 6.230998 20.169699 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004917 6.172615 23.259929 ( 0.0000, 0.0000, 0.0000) 37 O 3.195456 6.195962 22.653564 ( 0.0000, 0.0000, 0.0000) 38 O 1.246439 7.782581 21.431230 ( 0.0000, 0.0000, 0.0000) 39 O 5.146480 7.782649 21.430712 ( 0.0000, 0.0000, 0.0000) 40 O -0.003494 6.221756 25.704356 ( 0.0000, 0.0000, 0.0000) 41 O 4.435631 7.717673 24.645291 ( 0.0000, 0.0000, 0.0000) 42 O 1.952289 7.716715 24.640261 ( 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 -0.001494 -0.013626 21.472369 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196451 1.496018 21.445387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192436 -0.035312 24.875231 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006390 1.731807 24.640828 ( 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 -0.001630 3.089536 21.402392 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196108 4.678091 21.416443 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001350 6.206836 21.417137 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196362 7.777925 21.475040 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194757 6.144958 24.999671 ( 0.0000, 0.0000, 0.0000) 67 O 3.184914 6.272233 26.670431 ( 0.0000, 0.0000, 0.0000) 68 O 3.197139 -0.103643 26.577860 ( 0.0000, 0.0000, 0.0000) 69 O 1.943515 1.540763 24.734755 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003306 7.683830 24.564453 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003005 4.750697 24.563819 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192147 3.098222 24.490191 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:40:26 -1.84 +inf -513.229435 3 1 -1.2265 iter: 2 20:41:21 -2.65 -2.63 -513.392741 4 1 -1.0099 iter: 3 20:42:16 -3.29 -2.39 -513.173265 3 1 -1.2505 iter: 4 20:43:11 -3.78 -2.80 -513.148651 2 1 -1.3015 iter: 5 20:44:06 -4.25 -2.93 -513.139579 2 1 -1.2839 iter: 6 20:45:01 -4.40 -3.10 -513.134359 3 1 -1.3041 iter: 7 20:45:55 -4.78 -3.26 -513.133947 2 1 -1.3049 iter: 8 20:46:49 -4.95 -3.30 -513.133728 2 1 -1.3152 iter: 9 20:47:44 -5.12 -3.28 -513.135759 2 1 -1.2983 iter: 10 20:48:39 -5.16 -3.21 -513.132385 2 1 -1.3064 iter: 11 20:49:34 -5.00 -3.44 -513.131904 2 1 -1.3035 iter: 12 20:50:29 -5.02 -3.49 -513.131413 2 1 -1.3012 iter: 13 20:51:25 -5.34 -3.59 -513.132395 2 1 -1.2933 iter: 14 20:52:20 -5.35 -3.46 -513.131152 2 1 -1.2995 iter: 15 20:53:15 -5.20 -3.66 -513.131114 2 1 -1.2968 iter: 16 20:54:09 -5.36 -3.77 -513.131071 2 1 -1.2959 iter: 17 20:55:03 -5.75 -3.76 -513.131781 2 1 -1.2916 iter: 18 20:55:58 -5.98 -3.67 -513.131132 2 1 -1.2946 iter: 19 20:56:53 -6.05 -3.87 -513.131183 2 1 -1.2940 iter: 20 20:57:48 -6.15 -3.91 -513.131190 2 1 -1.2927 iter: 21 20:58:43 -6.49 -3.94 -513.131332 2 1 -1.2938 iter: 22 20:59:38 -6.67 -3.87 -513.131141 2 1 -1.2956 iter: 23 21:00:32 -6.59 -3.95 -513.131169 2 1 -1.2958 iter: 24 21:01:26 -6.46 -4.04 -513.131124 2 1 -1.2974 Converged after 24 iterations. Dipole moment: (-54.362325, -35.166238, -0.281833) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.295785) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010593) 1 O ( 0.000000, 0.000000, -0.028342) 2 O ( 0.000000, 0.000000, 0.020325) 3 O ( 0.000000, 0.000000, 0.020349) 4 O ( 0.000000, 0.000000, 0.027570) 5 O ( 0.000000, 0.000000, -0.005069) 6 O ( 0.000000, 0.000000, -0.000390) 7 O ( 0.000000, 0.000000, -0.000395) 8 O ( 0.000000, 0.000000, -0.004942) 9 O ( 0.000000, 0.000000, 0.012888) 10 O ( 0.000000, 0.000000, 0.005366) 11 O ( 0.000000, 0.000000, 0.005542) 12 O ( 0.000000, 0.000000, -0.009363) 13 O ( 0.000000, 0.000000, 0.008121) 14 O ( 0.000000, 0.000000, -0.025389) 15 O ( 0.000000, 0.000000, 0.018936) 16 O ( 0.000000, 0.000000, 0.018947) 17 O ( 0.000000, 0.000000, 0.009107) 18 O ( 0.000000, 0.000000, -0.002218) 19 O ( 0.000000, 0.000000, 0.001544) 20 O ( 0.000000, 0.000000, 0.001500) 21 O ( 0.000000, 0.000000, 0.003487) 22 O ( 0.000000, 0.000000, -0.038278) 23 O ( 0.000000, 0.000000, -0.001319) 24 O ( 0.000000, 0.000000, -0.001114) 25 O ( 0.000000, 0.000000, -0.011596) 26 O ( 0.000000, 0.000000, -0.037701) 27 O ( 0.000000, 0.000000, -0.037787) 28 O ( 0.000000, 0.000000, 0.012920) 29 O ( 0.000000, 0.000000, -0.026834) 30 O ( 0.000000, 0.000000, 0.020999) 31 O ( 0.000000, 0.000000, 0.021006) 32 O ( 0.000000, 0.000000, 0.009974) 33 O ( 0.000000, 0.000000, -0.002632) 34 O ( 0.000000, 0.000000, -0.000122) 35 O ( 0.000000, 0.000000, -0.000159) 36 O ( 0.000000, 0.000000, 0.119724) 37 O ( 0.000000, 0.000000, 0.012447) 38 O ( 0.000000, 0.000000, -0.000560) 39 O ( 0.000000, 0.000000, -0.000458) 40 O ( 0.000000, 0.000000, 0.057468) 41 O ( 0.000000, 0.000000, 0.007294) 42 O ( 0.000000, 0.000000, 0.007315) 43 O ( 0.000000, 0.000000, -0.167538) 44 O ( 0.000000, 0.000000, -0.158670) 45 O ( 0.000000, 0.000000, -0.157592) 46 Ru ( 0.000000, 0.000000, 0.296561) 47 Ru ( 0.000000, 0.000000, -0.655868) 48 Ru ( 0.000000, 0.000000, 0.052982) 49 Ru ( 0.000000, 0.000000, -0.010257) 50 Ru ( 0.000000, 0.000000, 0.027774) 51 Ru ( 0.000000, 0.000000, 0.251722) 52 Ru ( 0.000000, 0.000000, 0.027654) 53 Ru ( 0.000000, 0.000000, 0.139149) 54 Ru ( 0.000000, 0.000000, 0.260302) 55 Ru ( 0.000000, 0.000000, -0.607173) 56 Ru ( 0.000000, 0.000000, 0.064866) 57 Ru ( 0.000000, 0.000000, -0.027255) 58 Ru ( 0.000000, 0.000000, -0.068203) 59 Ru ( 0.000000, 0.000000, 0.098268) 60 Ru ( 0.000000, 0.000000, 0.289830) 61 Ru ( 0.000000, 0.000000, -0.659005) 62 Ru ( 0.000000, 0.000000, 0.094967) 63 Ru ( 0.000000, 0.000000, -0.053974) 64 Ru ( 0.000000, 0.000000, -0.015183) 65 Ru ( 0.000000, 0.000000, 0.125915) 66 Ru ( 0.000000, 0.000000, 0.017485) 67 O ( 0.000000, 0.000000, 0.028872) 68 O ( 0.000000, 0.000000, 0.012813) 69 O ( 0.000000, 0.000000, -0.009644) 70 Ni ( 0.000000, 0.000000, 0.628776) 71 Ni ( 0.000000, 0.000000, -0.110376) 72 Ni ( 0.000000, 0.000000, -1.081273) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.962800 Potential: -534.110014 External: +0.000000 XC: -383.689280 Entropy (-ST): -0.342810 Local: +23.876776 -------------------------- Free energy: -513.302529 Extrapolated: -513.131124 Dipole-layer corrected work functions: 5.630177, 6.485233 eV Spin contamination: 3.264423 electrons Fermi level: -6.05770 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11263 0.24999 -6.20676 0.31724 0 338 -6.05663 0.16488 -6.13118 0.27100 0 339 -6.02014 0.10685 -6.10333 0.23784 0 340 -5.96712 0.04681 -6.02769 0.11810 1 337 -6.09079 0.21988 -6.17230 0.30273 1 338 -6.05003 0.15390 -6.13454 0.27432 1 339 -5.98222 0.06032 -6.02965 0.12110 1 340 -5.92600 0.02233 -6.00767 0.08960 No gap Forces in eV/Ang: 0 O -0.00013 0.05503 -0.37347 1 O 0.00011 -0.00213 0.36160 2 O -0.48797 0.00092 -0.67903 3 O 0.48789 0.00089 -0.67900 4 O -0.00254 0.12244 -0.01282 5 O -0.00123 -0.02063 0.64378 6 O 0.00333 -0.01738 -0.10403 7 O -0.00383 -0.01809 -0.10476 8 O -0.00158 0.07228 0.04933 9 O 0.01171 -0.05302 -0.03866 10 O 0.03600 -0.05438 0.01392 11 O -0.03380 -0.05615 0.01766 12 O 0.04666 0.05051 0.08065 13 O -0.00003 -0.06452 -0.33931 14 O 0.00055 0.05509 0.33166 15 O -0.47783 0.00361 -0.68164 16 O 0.47774 0.00353 -0.68165 17 O 0.00153 0.04658 0.24430 18 O -0.00143 -0.06786 0.17729 19 O -0.05935 -0.01553 -0.03335 20 O 0.05881 -0.01606 -0.03620 21 O 0.02711 0.43504 -0.30845 22 O -0.00710 0.06727 0.22563 23 O -0.02214 -0.04818 0.11005 24 O 0.02571 -0.05344 0.09893 25 O -0.02766 -0.35892 -0.02612 26 O 0.06166 0.04358 -0.01296 27 O -0.12542 0.05195 -0.03985 28 O -0.00004 0.00824 -0.34213 29 O 0.00100 -0.04640 0.37544 30 O -0.48293 -0.00315 -0.68142 31 O 0.48304 -0.00323 -0.68137 32 O 0.00761 -0.16728 0.02938 33 O -0.00227 0.04843 0.31152 34 O 0.02788 0.00675 -0.10998 35 O -0.02848 0.00792 -0.11221 36 O 0.00167 -0.02144 -0.13359 37 O 0.00611 0.08023 0.11676 38 O 0.02276 0.03570 -0.04435 39 O -0.03534 0.03614 -0.05108 40 O 0.00064 -0.01646 0.05314 41 O -0.02192 0.02923 -0.02457 42 O 0.03663 0.07477 -0.00968 43 O 0.00002 -0.00175 1.60237 44 O 0.00010 -0.00830 1.64982 45 O 0.00011 0.01601 1.63593 46 Ru -0.00004 0.00610 1.68030 47 Ru -0.00015 0.00184 -2.52392 48 Ru 0.00011 -0.06441 0.29246 49 Ru 0.00042 -0.09579 -0.26525 50 Ru -0.00194 0.01369 0.02191 51 Ru -0.00450 -0.04418 -0.02026 52 Ru -0.00371 -0.09490 0.13121 53 Ru 0.00870 0.00683 0.17338 54 Ru 0.00001 -0.01719 1.66836 55 Ru -0.00047 0.00163 -2.47190 56 Ru -0.00178 -0.07945 0.29675 57 Ru 0.00050 0.06775 -0.41967 58 Ru -0.00601 0.04292 -0.00613 59 Ru -0.00173 -0.07134 -0.09388 60 Ru 0.00006 0.00905 1.65859 61 Ru -0.00023 -0.00353 -2.51187 62 Ru -0.00271 0.08497 0.35130 63 Ru 0.00052 0.04566 -0.27121 64 Ru -0.00051 0.03974 -0.01797 65 Ru 0.00210 0.01398 -0.04547 66 Ru 0.00604 0.11752 0.34043 67 O 0.02568 -0.13235 -0.29375 68 O -0.00418 0.07600 -0.18082 69 O -0.07454 0.09558 0.07143 70 Ni -0.00967 -0.05223 -0.07706 71 Ni 0.00962 -0.09414 0.10787 72 Ni 0.01405 -0.04003 -0.03557 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197237 -0.006909 20.153633 ( 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 -0.004374 0.034495 23.477946 ( 0.0000, 0.0000, 0.0000) 9 O 3.195519 0.006976 22.781421 ( 0.0000, 0.0000, 0.0000) 10 O 1.231421 1.530770 21.430175 ( 0.0000, 0.0000, 0.0000) 11 O 5.161031 1.530747 21.428547 ( 0.0000, 0.0000, 0.0000) 12 O 4.439441 1.547675 24.734447 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196773 3.088047 20.162477 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003937 3.151138 23.340130 ( 0.0000, 0.0000, 0.0000) 22 O 3.196504 3.087831 22.553431 ( 0.0000, 0.0000, 0.0000) 23 O 1.247324 4.647987 21.375032 ( 0.0000, 0.0000, 0.0000) 24 O 5.144621 4.648040 21.374579 ( 0.0000, 0.0000, 0.0000) 25 O -0.001428 3.163007 25.777958 ( 0.0000, 0.0000, 0.0000) 26 O 4.402098 4.676159 24.667433 ( 0.0000, 0.0000, 0.0000) 27 O 1.987898 4.675532 24.665497 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196422 6.223688 20.170133 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004486 6.168610 23.257411 ( 0.0000, 0.0000, 0.0000) 37 O 3.195583 6.202606 22.659047 ( 0.0000, 0.0000, 0.0000) 38 O 1.247288 7.782218 21.426323 ( 0.0000, 0.0000, 0.0000) 39 O 5.145585 7.782370 21.425650 ( 0.0000, 0.0000, 0.0000) 40 O -0.003394 6.221731 25.704643 ( 0.0000, 0.0000, 0.0000) 41 O 4.436542 7.720998 24.639662 ( 0.0000, 0.0000, 0.0000) 42 O 1.952020 7.721784 24.635498 ( 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 -0.001410 -0.014852 21.467670 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196597 1.500545 21.446937 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193010 -0.033320 24.872785 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005502 1.722930 24.636757 ( 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 -0.001443 3.089191 21.403502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196182 4.679415 21.422382 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001351 6.204911 21.417148 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196413 7.778404 21.471580 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194452 6.149801 24.988877 ( 0.0000, 0.0000, 0.0000) 67 O 3.184989 6.263331 26.656412 ( 0.0000, 0.0000, 0.0000) 68 O 3.197518 -0.102034 26.572595 ( 0.0000, 0.0000, 0.0000) 69 O 1.944629 1.544197 24.737383 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003398 7.681465 24.557552 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003235 4.745230 24.571793 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192835 3.100304 24.489743 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:03:56 -2.22 +inf -513.294722 4 1 -1.2004 iter: 2 21:04:51 -2.84 -2.58 -513.707336 4 1 -1.4240 iter: 3 21:05:47 -3.27 -2.22 -513.232222 3 1 -1.2747 iter: 4 21:06:42 -4.12 -2.64 -513.154308 3 1 -1.3513 iter: 5 21:07:37 -4.49 -3.04 -513.146659 3 1 -1.3626 iter: 6 21:08:32 -4.54 -3.19 -513.145142 3 1 -1.3488 iter: 7 21:09:27 -4.98 -3.23 -513.145691 2 1 -1.3777 iter: 8 21:10:21 -4.90 -3.17 -513.141034 2 1 -1.3783 iter: 9 21:11:16 -5.23 -3.40 -513.140579 2 1 -1.3707 iter: 10 21:12:10 -5.20 -3.47 -513.141382 2 1 -1.3277 iter: 11 21:13:06 -5.16 -3.59 -513.141875 2 1 -1.2973 iter: 12 21:14:01 -5.59 -3.62 -513.142918 2 1 -1.2864 iter: 13 21:14:56 -5.60 -3.53 -513.141850 2 1 -1.2949 iter: 14 21:15:51 -5.53 -3.66 -513.141890 2 1 -1.2931 iter: 15 21:16:45 -5.53 -3.82 -513.141872 2 1 -1.2935 iter: 16 21:17:40 -5.63 -3.93 -513.142143 2 1 -1.2912 iter: 17 21:18:35 -6.31 -3.93 -513.141876 2 1 -1.2937 iter: 18 21:19:30 -6.37 -4.02 -513.141994 2 1 -1.2918 Converged after 18 iterations. Dipole moment: (-54.397704, -35.965649, -0.279321) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.293118) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010811) 1 O ( 0.000000, 0.000000, -0.028362) 2 O ( 0.000000, 0.000000, 0.020394) 3 O ( 0.000000, 0.000000, 0.020411) 4 O ( 0.000000, 0.000000, 0.026359) 5 O ( 0.000000, 0.000000, -0.005078) 6 O ( 0.000000, 0.000000, -0.000277) 7 O ( 0.000000, 0.000000, -0.000281) 8 O ( 0.000000, 0.000000, -0.005379) 9 O ( 0.000000, 0.000000, 0.013014) 10 O ( 0.000000, 0.000000, 0.005326) 11 O ( 0.000000, 0.000000, 0.005459) 12 O ( 0.000000, 0.000000, -0.008707) 13 O ( 0.000000, 0.000000, 0.008580) 14 O ( 0.000000, 0.000000, -0.025251) 15 O ( 0.000000, 0.000000, 0.018993) 16 O ( 0.000000, 0.000000, 0.018999) 17 O ( 0.000000, 0.000000, 0.009209) 18 O ( 0.000000, 0.000000, -0.002324) 19 O ( 0.000000, 0.000000, 0.001459) 20 O ( 0.000000, 0.000000, 0.001421) 21 O ( 0.000000, 0.000000, 0.004086) 22 O ( 0.000000, 0.000000, -0.037116) 23 O ( 0.000000, 0.000000, -0.001038) 24 O ( 0.000000, 0.000000, -0.000859) 25 O ( 0.000000, 0.000000, -0.010788) 26 O ( 0.000000, 0.000000, -0.036992) 27 O ( 0.000000, 0.000000, -0.036917) 28 O ( 0.000000, 0.000000, 0.012962) 29 O ( 0.000000, 0.000000, -0.026827) 30 O ( 0.000000, 0.000000, 0.021011) 31 O ( 0.000000, 0.000000, 0.021021) 32 O ( 0.000000, 0.000000, 0.010377) 33 O ( 0.000000, 0.000000, -0.002866) 34 O ( 0.000000, 0.000000, -0.000055) 35 O ( 0.000000, 0.000000, -0.000082) 36 O ( 0.000000, 0.000000, 0.118629) 37 O ( 0.000000, 0.000000, 0.011682) 38 O ( 0.000000, 0.000000, -0.000628) 39 O ( 0.000000, 0.000000, -0.000542) 40 O ( 0.000000, 0.000000, 0.061201) 41 O ( 0.000000, 0.000000, 0.007650) 42 O ( 0.000000, 0.000000, 0.007628) 43 O ( 0.000000, 0.000000, -0.167530) 44 O ( 0.000000, 0.000000, -0.158334) 45 O ( 0.000000, 0.000000, -0.157543) 46 Ru ( 0.000000, 0.000000, 0.295490) 47 Ru ( 0.000000, 0.000000, -0.655270) 48 Ru ( 0.000000, 0.000000, 0.056440) 49 Ru ( 0.000000, 0.000000, -0.009805) 50 Ru ( 0.000000, 0.000000, 0.025497) 51 Ru ( 0.000000, 0.000000, 0.248219) 52 Ru ( 0.000000, 0.000000, 0.024362) 53 Ru ( 0.000000, 0.000000, 0.141515) 54 Ru ( 0.000000, 0.000000, 0.260923) 55 Ru ( 0.000000, 0.000000, -0.603286) 56 Ru ( 0.000000, 0.000000, 0.064396) 57 Ru ( 0.000000, 0.000000, -0.027500) 58 Ru ( 0.000000, 0.000000, -0.066094) 59 Ru ( 0.000000, 0.000000, 0.107161) 60 Ru ( 0.000000, 0.000000, 0.289030) 61 Ru ( 0.000000, 0.000000, -0.660670) 62 Ru ( 0.000000, 0.000000, 0.094549) 63 Ru ( 0.000000, 0.000000, -0.053194) 64 Ru ( 0.000000, 0.000000, -0.016764) 65 Ru ( 0.000000, 0.000000, 0.112908) 66 Ru ( 0.000000, 0.000000, 0.014676) 67 O ( 0.000000, 0.000000, 0.027464) 68 O ( 0.000000, 0.000000, 0.010434) 69 O ( 0.000000, 0.000000, -0.008775) 70 Ni ( 0.000000, 0.000000, 0.629359) 71 Ni ( 0.000000, 0.000000, -0.112660) 72 Ni ( 0.000000, 0.000000, -1.075223) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.627394 Potential: -534.595888 External: +0.000000 XC: -383.838328 Entropy (-ST): -0.341691 Local: +23.835674 -------------------------- Free energy: -513.312839 Extrapolated: -513.141994 Dipole-layer corrected work functions: 5.632098, 6.479533 eV Spin contamination: 3.253835 electrons Fermi level: -6.05582 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11203 0.25160 -6.20481 0.31722 0 338 -6.05704 0.16870 -6.13005 0.27176 0 339 -6.01737 0.10557 -6.10092 0.23713 0 340 -5.96465 0.04634 -6.02551 0.11764 1 337 -6.08819 0.21881 -6.16986 0.30243 1 338 -6.04929 0.15580 -6.13351 0.27516 1 339 -5.98020 0.06020 -6.02707 0.12004 1 340 -5.92113 0.02111 -6.00538 0.08907 No gap Forces in eV/Ang: 0 O -0.00014 0.05294 -0.37145 1 O 0.00010 -0.00278 0.36061 2 O -0.48874 0.00106 -0.68029 3 O 0.48872 0.00102 -0.68025 4 O -0.00053 0.04226 -0.00813 5 O -0.00133 -0.01252 0.57232 6 O -0.00161 -0.00519 -0.09615 7 O 0.00114 -0.00565 -0.09727 8 O -0.00259 0.03329 0.02384 9 O 0.00287 -0.02977 0.02598 10 O 0.00260 -0.01849 0.01573 11 O -0.00564 -0.01910 0.01640 12 O 0.03368 0.02846 0.02501 13 O -0.00003 -0.06519 -0.34553 14 O 0.00055 0.05373 0.33157 15 O -0.47764 0.00349 -0.68304 16 O 0.47762 0.00347 -0.68304 17 O 0.00296 -0.00127 0.09266 18 O -0.00122 -0.05672 0.22842 19 O -0.05089 -0.02301 -0.03940 20 O 0.05041 -0.02320 -0.04145 21 O -0.00442 0.08303 -0.06471 22 O -0.00083 -0.00818 0.10160 23 O -0.00718 0.00879 0.00864 24 O 0.00794 0.00968 0.00173 25 O -0.01786 -0.00611 -0.02478 26 O 0.00982 0.03217 0.00460 27 O -0.02966 0.02545 -0.00106 28 O -0.00000 0.01032 -0.34421 29 O 0.00071 -0.04659 0.37603 30 O -0.48455 -0.00337 -0.68290 31 O 0.48455 -0.00346 -0.68285 32 O -0.00083 -0.04944 0.02371 33 O -0.00208 0.02288 0.33572 34 O 0.01787 0.00879 -0.09453 35 O -0.01831 0.00938 -0.09595 36 O -0.00560 -0.03604 -0.00148 37 O 0.00644 0.03096 -0.01866 38 O 0.00422 0.01808 0.00339 39 O -0.00551 0.01860 0.00294 40 O 0.00134 0.01978 0.00753 41 O -0.01554 0.02948 0.01796 42 O 0.01817 0.03749 0.02141 43 O 0.00002 -0.00128 1.59703 44 O 0.00007 -0.00920 1.64634 45 O 0.00011 0.01513 1.63231 46 Ru -0.00003 0.00426 1.68349 47 Ru -0.00020 -0.00143 -2.52662 48 Ru -0.00000 -0.05308 0.30155 49 Ru 0.00042 -0.09698 -0.27208 50 Ru -0.00114 0.01711 0.05553 51 Ru -0.00107 0.00434 0.03280 52 Ru -0.00598 -0.03745 -0.00952 53 Ru -0.00315 0.04862 -0.06456 54 Ru 0.00001 -0.01669 1.67201 55 Ru -0.00045 0.00317 -2.47227 56 Ru -0.00176 -0.06524 0.39769 57 Ru 0.00082 0.06601 -0.40823 58 Ru -0.00414 -0.02885 -0.05767 59 Ru -0.00022 0.00965 -0.02411 60 Ru 0.00003 0.01004 1.66054 61 Ru -0.00008 -0.00156 -2.51768 62 Ru -0.00258 0.07408 0.35934 63 Ru 0.00059 0.04624 -0.29396 64 Ru -0.00205 0.04324 -0.05136 65 Ru -0.00060 -0.03708 -0.05930 66 Ru -0.00056 0.02337 0.13741 67 O 0.00597 -0.02362 0.02162 68 O -0.00454 0.03008 -0.00145 69 O -0.04942 0.02806 0.01683 70 Ni -0.00338 -0.03774 -0.01386 71 Ni 0.00297 -0.03580 0.08243 72 Ni 0.00483 -0.01366 0.02715 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197229 -0.005510 20.153469 ( 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 -0.004376 0.035079 23.478943 ( 0.0000, 0.0000, 0.0000) 9 O 3.195587 0.006514 22.781538 ( 0.0000, 0.0000, 0.0000) 10 O 1.231543 1.530299 21.430402 ( 0.0000, 0.0000, 0.0000) 11 O 5.160894 1.530269 21.428827 ( 0.0000, 0.0000, 0.0000) 12 O 4.440112 1.548068 24.735495 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196825 3.088495 20.164676 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003929 3.153038 23.339112 ( 0.0000, 0.0000, 0.0000) 22 O 3.196484 3.088023 22.555098 ( 0.0000, 0.0000, 0.0000) 23 O 1.247123 4.647969 21.376086 ( 0.0000, 0.0000, 0.0000) 24 O 5.144844 4.648007 21.375539 ( 0.0000, 0.0000, 0.0000) 25 O -0.001908 3.160914 25.778014 ( 0.0000, 0.0000, 0.0000) 26 O 4.402485 4.676776 24.667494 ( 0.0000, 0.0000, 0.0000) 27 O 1.987136 4.676022 24.665423 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196423 6.222119 20.170329 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004560 6.167381 23.256936 ( 0.0000, 0.0000, 0.0000) 37 O 3.195703 6.203628 22.659160 ( 0.0000, 0.0000, 0.0000) 38 O 1.247404 7.782523 21.425990 ( 0.0000, 0.0000, 0.0000) 39 O 5.145455 7.782692 21.425310 ( 0.0000, 0.0000, 0.0000) 40 O -0.003368 6.222066 25.704704 ( 0.0000, 0.0000, 0.0000) 41 O 4.436676 7.721872 24.639612 ( 0.0000, 0.0000, 0.0000) 42 O 1.951952 7.722873 24.635547 ( 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 -0.001418 -0.014671 21.467955 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196594 1.500865 21.448067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192941 -0.033467 24.872102 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005489 1.724065 24.633882 ( 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 -0.001497 3.088453 21.402546 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196175 4.679930 21.422813 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001388 6.205309 21.416168 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196404 7.777826 21.470151 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194422 6.150221 24.989566 ( 0.0000, 0.0000, 0.0000) 67 O 3.185157 6.262286 26.656078 ( 0.0000, 0.0000, 0.0000) 68 O 3.197485 -0.101452 26.572370 ( 0.0000, 0.0000, 0.0000) 69 O 1.943825 1.544697 24.738321 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003456 7.680087 24.556511 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003199 4.744540 24.574026 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192962 3.100195 24.488501 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:21:59 -3.34 +inf -513.697523 3 1 -0.6604 iter: 2 21:22:54 -2.61 -2.24 -519.319308 3 1 -1.2566 iter: 3 21:23:48 -2.73 -1.65 -513.216347 3 1 -0.9621 iter: 4 21:24:43 -3.73 -2.64 -513.149234 3 1 -1.1686 iter: 5 21:25:37 -4.25 -2.88 -513.131506 2 1 -1.3166 iter: 6 21:26:32 -4.44 -3.25 -513.126735 3 1 -1.3384 iter: 7 21:27:26 -4.85 -3.38 -513.123441 2 1 -1.3565 iter: 8 21:28:21 -4.47 -3.53 -513.121649 2 1 -1.4758 iter: 9 21:29:16 -4.39 -3.48 -513.125434 1 1 -1.6032 iter: 10 21:30:10 -4.78 -3.36 -513.131200 2 1 -1.6292 iter: 11 21:31:05 -4.80 -3.38 -513.122043 2 1 -1.5758 iter: 12 21:32:01 -4.60 -3.32 -513.126933 2 1 -1.4707 iter: 13 21:32:56 -5.23 -3.19 -513.121436 2 1 -1.5187 iter: 14 21:33:51 -4.60 -3.32 -513.137527 2 1 -1.3620 iter: 15 21:34:46 -4.18 -3.07 -513.128819 2 1 -1.5217 iter: 16 21:35:41 -4.45 -3.16 -513.123159 2 1 -1.5786 iter: 17 21:36:35 -5.16 -3.26 -513.121858 2 1 -1.5940 iter: 18 21:37:30 -3.81 -3.33 -513.111841 2 1 -2.1263 iter: 19 21:38:25 -3.81 -3.23 -513.133040 2 1 -1.5640 iter: 20 21:39:20 -4.33 -3.27 -513.142282 2 1 -1.7838 iter: 21 21:40:16 -3.69 -3.30 -513.149000 2 1 -2.1037 iter: 22 21:41:11 -4.47 -3.11 -513.154964 2 1 -2.0073 iter: 23 21:42:05 -4.78 -3.07 -513.149911 2 1 -1.9866 iter: 24 21:43:00 -4.82 -3.30 -513.144926 2 1 -1.9877 iter: 25 21:43:54 -4.39 -3.32 -513.139449 2 1 -1.9460 iter: 26 21:44:49 -4.72 -3.51 -513.139548 2 1 -1.9122 iter: 27 21:45:44 -4.83 -3.57 -513.140608 2 1 -1.8347 iter: 28 21:46:38 -5.24 -3.51 -513.140173 2 1 -1.8008 iter: 29 21:47:33 -5.61 -3.60 -513.139566 2 1 -1.7902 iter: 30 21:48:28 -5.71 -3.74 -513.139746 2 1 -1.7511 iter: 31 21:49:22 -5.55 -3.82 -513.140023 2 1 -1.6982 iter: 32 21:50:17 -5.49 -3.96 -513.140647 2 1 -1.6248 iter: 33 21:51:12 -5.85 -3.99 -513.140747 2 1 -1.6121 iter: 34 21:52:08 -5.96 -3.87 -513.140896 2 1 -1.5791 iter: 35 21:53:03 -6.33 -4.03 -513.140814 2 1 -1.5789 Converged after 35 iterations. Dipole moment: (-54.362258, -36.132946, -0.279752) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.620540) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005509) 1 O ( 0.000000, 0.000000, -0.029862) 2 O ( 0.000000, 0.000000, 0.013405) 3 O ( 0.000000, 0.000000, 0.013417) 4 O ( 0.000000, 0.000000, 0.026663) 5 O ( 0.000000, 0.000000, -0.002152) 6 O ( 0.000000, 0.000000, -0.000679) 7 O ( 0.000000, 0.000000, -0.000681) 8 O ( 0.000000, 0.000000, -0.006442) 9 O ( 0.000000, 0.000000, 0.013022) 10 O ( 0.000000, 0.000000, 0.004961) 11 O ( 0.000000, 0.000000, 0.005084) 12 O ( 0.000000, 0.000000, -0.008583) 13 O ( 0.000000, 0.000000, 0.003923) 14 O ( 0.000000, 0.000000, -0.026372) 15 O ( 0.000000, 0.000000, 0.012055) 16 O ( 0.000000, 0.000000, 0.012061) 17 O ( 0.000000, 0.000000, 0.009686) 18 O ( 0.000000, 0.000000, 0.000170) 19 O ( 0.000000, 0.000000, 0.001103) 20 O ( 0.000000, 0.000000, 0.001067) 21 O ( 0.000000, 0.000000, 0.001607) 22 O ( 0.000000, 0.000000, -0.038650) 23 O ( 0.000000, 0.000000, -0.000974) 24 O ( 0.000000, 0.000000, -0.000806) 25 O ( 0.000000, 0.000000, -0.009600) 26 O ( 0.000000, 0.000000, -0.037591) 27 O ( 0.000000, 0.000000, -0.037503) 28 O ( 0.000000, 0.000000, 0.008056) 29 O ( 0.000000, 0.000000, -0.027914) 30 O ( 0.000000, 0.000000, 0.013744) 31 O ( 0.000000, 0.000000, 0.013753) 32 O ( 0.000000, 0.000000, 0.010692) 33 O ( 0.000000, 0.000000, -0.000482) 34 O ( 0.000000, 0.000000, -0.000590) 35 O ( 0.000000, 0.000000, -0.000611) 36 O ( 0.000000, 0.000000, 0.112429) 37 O ( 0.000000, 0.000000, 0.010535) 38 O ( 0.000000, 0.000000, -0.000590) 39 O ( 0.000000, 0.000000, -0.000514) 40 O ( 0.000000, 0.000000, 0.056990) 41 O ( 0.000000, 0.000000, 0.007598) 42 O ( 0.000000, 0.000000, 0.007570) 43 O ( 0.000000, 0.000000, -0.164235) 44 O ( 0.000000, 0.000000, -0.154528) 45 O ( 0.000000, 0.000000, -0.153301) 46 Ru ( 0.000000, 0.000000, 0.199776) 47 Ru ( 0.000000, 0.000000, -0.635116) 48 Ru ( 0.000000, 0.000000, 0.043885) 49 Ru ( 0.000000, 0.000000, 0.000755) 50 Ru ( 0.000000, 0.000000, 0.019759) 51 Ru ( 0.000000, 0.000000, 0.252409) 52 Ru ( 0.000000, 0.000000, 0.024609) 53 Ru ( 0.000000, 0.000000, 0.142402) 54 Ru ( 0.000000, 0.000000, 0.171471) 55 Ru ( 0.000000, 0.000000, -0.576432) 56 Ru ( 0.000000, 0.000000, 0.053725) 57 Ru ( 0.000000, 0.000000, -0.015365) 58 Ru ( 0.000000, 0.000000, -0.071736) 59 Ru ( 0.000000, 0.000000, 0.103327) 60 Ru ( 0.000000, 0.000000, 0.191411) 61 Ru ( 0.000000, 0.000000, -0.637668) 62 Ru ( 0.000000, 0.000000, 0.085261) 63 Ru ( 0.000000, 0.000000, -0.040062) 64 Ru ( 0.000000, 0.000000, -0.036875) 65 Ru ( 0.000000, 0.000000, 0.118406) 66 Ru ( 0.000000, 0.000000, 0.016135) 67 O ( 0.000000, 0.000000, 0.027848) 68 O ( 0.000000, 0.000000, 0.010219) 69 O ( 0.000000, 0.000000, -0.008607) 70 Ni ( 0.000000, 0.000000, 0.625301) 71 Ni ( 0.000000, 0.000000, -0.111933) 72 Ni ( 0.000000, 0.000000, -1.079470) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.154959 Potential: -535.140235 External: +0.000000 XC: -383.831765 Entropy (-ST): -0.344885 Local: +23.848670 -------------------------- Free energy: -513.313257 Extrapolated: -513.140814 Dipole-layer corrected work functions: 5.629756, 6.478498 eV Spin contamination: 2.823085 electrons Fermi level: -6.05413 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10943 0.25046 -6.20447 0.31763 0 338 -6.05107 0.16157 -6.13619 0.27924 0 339 -6.00124 0.08592 -6.10145 0.24013 0 340 -5.96401 0.04719 -6.02453 0.11873 1 337 -6.07449 0.20014 -6.17160 0.30430 1 338 -6.03887 0.14143 -6.13712 0.28008 1 339 -5.97062 0.05280 -6.04382 0.14955 1 340 -5.91770 0.02044 -6.01318 0.10200 No gap Forces in eV/Ang: 0 O -0.00015 0.05431 -0.37168 1 O 0.00010 -0.00541 0.36176 2 O -0.49981 0.00127 -0.68174 3 O 0.49978 0.00123 -0.68170 4 O -0.00052 0.03127 -0.00436 5 O -0.00138 -0.01300 0.57346 6 O -0.00356 -0.00513 -0.09722 7 O 0.00308 -0.00558 -0.09819 8 O -0.00384 0.03949 0.02273 9 O 0.00240 -0.02744 0.03081 10 O 0.00420 -0.02115 0.01284 11 O -0.00816 -0.02238 0.01229 12 O 0.03518 0.02922 0.02091 13 O -0.00007 -0.06441 -0.34196 14 O 0.00051 0.05410 0.33297 15 O -0.48636 0.00186 -0.68477 16 O 0.48633 0.00183 -0.68477 17 O 0.00174 -0.00748 0.06912 18 O -0.00139 -0.06428 0.22129 19 O -0.05415 -0.02330 -0.04002 20 O 0.05369 -0.02366 -0.04221 21 O -0.00581 0.09176 -0.07756 22 O -0.00025 -0.00463 0.11056 23 O -0.00830 0.00492 0.00989 24 O 0.00791 0.00667 0.00131 25 O -0.01630 0.00948 -0.02891 26 O 0.01569 0.03627 0.01191 27 O -0.03051 0.03035 0.00762 28 O -0.00002 0.00755 -0.34056 29 O 0.00070 -0.04567 0.37295 30 O -0.49782 -0.00202 -0.68408 31 O 0.49781 -0.00212 -0.68403 32 O -0.00210 -0.04010 0.00655 33 O -0.00228 0.02759 0.33492 34 O 0.01780 0.00886 -0.09340 35 O -0.01823 0.00961 -0.09507 36 O -0.00565 -0.02135 -0.01292 37 O 0.00563 0.02537 -0.02580 38 O 0.00309 0.01985 0.00472 39 O -0.00441 0.02025 0.00392 40 O 0.00083 0.01130 0.00485 41 O -0.01462 0.00900 0.02744 42 O 0.01623 0.01555 0.02991 43 O 0.00003 -0.00234 1.59565 44 O 0.00009 -0.00855 1.64569 45 O 0.00012 0.01469 1.63212 46 Ru -0.00002 0.00117 1.72204 47 Ru -0.00019 0.00226 -2.52127 48 Ru -0.00001 -0.04251 0.30375 49 Ru 0.00050 -0.10136 -0.27427 50 Ru -0.00093 0.00471 0.02828 51 Ru -0.00166 -0.00052 0.01097 52 Ru -0.00299 -0.02497 0.02433 53 Ru -0.00142 -0.01838 0.02397 54 Ru 0.00001 -0.01664 1.70669 55 Ru -0.00046 0.00471 -2.46610 56 Ru -0.00157 -0.06117 0.39466 57 Ru 0.00078 0.06714 -0.41870 58 Ru -0.00152 0.02958 -0.00796 59 Ru -0.00064 -0.03292 -0.00055 60 Ru 0.00002 0.01312 1.69583 61 Ru -0.00008 -0.00579 -2.51334 62 Ru -0.00224 0.06334 0.35764 63 Ru 0.00057 0.05081 -0.29293 64 Ru -0.00011 0.02084 0.00131 65 Ru 0.00038 0.00320 -0.01222 66 Ru 0.00013 0.02056 0.05547 67 O 0.00542 -0.01927 0.05347 68 O -0.00553 0.03915 -0.02283 69 O -0.05884 0.02643 0.01620 70 Ni -0.00344 -0.01746 -0.01785 71 Ni 0.00245 -0.00799 0.03357 72 Ni 0.00199 -0.00799 0.04420 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197205 -0.002509 20.153151 ( 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 -0.004443 0.036780 23.480551 ( 0.0000, 0.0000, 0.0000) 9 O 3.195739 0.005255 22.781993 ( 0.0000, 0.0000, 0.0000) 10 O 1.231877 1.529192 21.430933 ( 0.0000, 0.0000, 0.0000) 11 O 5.160464 1.529123 21.429440 ( 0.0000, 0.0000, 0.0000) 12 O 4.441716 1.549226 24.737380 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196936 3.089199 20.169633 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004038 3.157822 23.335944 ( 0.0000, 0.0000, 0.0000) 22 O 3.196437 3.088380 22.560714 ( 0.0000, 0.0000, 0.0000) 23 O 1.246645 4.647985 21.378312 ( 0.0000, 0.0000, 0.0000) 24 O 5.145349 4.648031 21.377422 ( 0.0000, 0.0000, 0.0000) 25 O -0.003066 3.156757 25.777758 ( 0.0000, 0.0000, 0.0000) 26 O 4.403491 4.678705 24.667537 ( 0.0000, 0.0000, 0.0000) 27 O 1.985217 4.677668 24.665148 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196373 6.218649 20.170621 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004788 6.165134 23.255840 ( 0.0000, 0.0000, 0.0000) 37 O 3.196007 6.205999 22.658680 ( 0.0000, 0.0000, 0.0000) 38 O 1.247637 7.783406 21.425343 ( 0.0000, 0.0000, 0.0000) 39 O 5.145180 7.783617 21.424634 ( 0.0000, 0.0000, 0.0000) 40 O -0.003311 6.222729 25.704964 ( 0.0000, 0.0000, 0.0000) 41 O 4.436579 7.723384 24.639799 ( 0.0000, 0.0000, 0.0000) 42 O 1.952191 7.724896 24.635960 ( 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 -0.001444 -0.014353 21.468544 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196557 1.501618 21.450241 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192808 -0.033795 24.871475 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005466 1.724623 24.630249 ( 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 -0.001586 3.088347 21.401475 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196150 4.679728 21.424145 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001433 6.206206 21.415248 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196405 7.777272 21.467855 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194367 6.151296 24.990373 ( 0.0000, 0.0000, 0.0000) 67 O 3.185508 6.259799 26.656686 ( 0.0000, 0.0000, 0.0000) 68 O 3.197327 -0.099386 26.571280 ( 0.0000, 0.0000, 0.0000) 69 O 1.941438 1.546009 24.740011 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003617 7.677769 24.554293 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003105 4.743302 24.578022 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193191 3.100180 24.488800 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:55:33 -3.00 +inf -513.903230 3 1 -0.7046 iter: 2 21:56:27 -2.45 -2.16 -522.000883 4 1 -1.6694 iter: 3 21:57:22 -2.56 -1.59 -513.269164 4 1 -1.0564 iter: 4 21:58:17 -3.55 -2.54 -513.165415 3 1 -1.2958 iter: 5 21:59:12 -4.06 -2.76 -513.127795 3 1 -1.5022 iter: 6 22:00:07 -4.11 -3.12 -513.124911 3 1 -1.5324 iter: 7 22:01:03 -4.54 -3.08 -513.114325 2 1 -1.5469 iter: 8 22:01:57 -4.30 -3.37 -513.111845 3 1 -1.6433 iter: 9 22:02:52 -4.07 -3.37 -513.116656 2 1 -1.7358 iter: 10 22:03:47 -4.18 -3.25 -513.124386 2 1 -1.8233 iter: 11 22:04:42 -4.72 -3.00 -513.118081 2 1 -1.7157 iter: 12 22:05:37 -4.39 -3.29 -513.132231 3 1 -1.6310 iter: 13 22:06:32 -4.56 -2.98 -513.119752 2 1 -1.7152 iter: 14 22:07:27 -4.49 -3.28 -513.122026 2 1 -1.7614 iter: 15 22:08:22 -5.18 -3.29 -513.117243 2 1 -1.7314 iter: 16 22:09:17 -5.15 -3.44 -513.115224 2 1 -1.6926 iter: 17 22:10:12 -4.95 -3.30 -513.108972 2 1 -1.6748 iter: 18 22:11:07 -4.29 -3.35 -513.126142 2 1 -1.8482 iter: 19 22:12:02 -3.58 -3.45 -513.118301 3 1 -1.2382 iter: 20 22:12:57 -3.89 -3.01 -513.119187 2 1 -1.4671 iter: 21 22:13:52 -4.20 -3.10 -513.113428 2 1 -1.6113 iter: 22 22:14:47 -5.27 -3.39 -513.110877 2 1 -1.5085 iter: 23 22:15:42 -5.23 -3.33 -513.111263 2 1 -1.4097 iter: 24 22:16:37 -4.88 -3.25 -513.143102 2 1 -1.2253 iter: 25 22:17:32 -4.78 -2.88 -513.120696 2 1 -1.2738 iter: 26 22:18:27 -4.22 -3.15 -513.147773 2 1 -1.3156 iter: 27 22:19:21 -4.82 -2.80 -513.142582 2 1 -1.2747 iter: 28 22:20:16 -3.95 -2.82 -513.178589 3 1 -1.0102 iter: 29 22:21:10 -3.37 -2.85 -513.597428 3 1 -1.7514 iter: 30 22:22:05 -3.49 -2.25 -513.104561 3 1 -1.4798 iter: 31 22:23:00 -4.22 -3.25 -513.111019 2 1 -1.4936 iter: 32 22:23:55 -4.48 -3.34 -513.102471 2 1 -1.5631 iter: 33 22:24:50 -4.27 -3.37 -513.131837 3 1 -1.6537 iter: 34 22:25:46 -3.14 -3.15 -513.142657 3 1 -1.6899 iter: 35 22:26:41 -3.50 -3.05 -513.156192 2 1 -1.6883 iter: 36 22:27:36 -4.26 -3.22 -513.181247 3 1 -1.6053 iter: 37 22:28:30 -4.34 -3.00 -513.168785 3 1 -1.5748 iter: 38 22:29:25 -3.93 -3.01 -513.146318 3 1 -1.5197 iter: 39 22:30:19 -4.86 -3.53 -513.146676 2 1 -1.5060 iter: 40 22:31:14 -4.89 -3.53 -513.145611 2 1 -1.4874 iter: 41 22:32:09 -5.53 -3.58 -513.146391 2 1 -1.4683 iter: 42 22:33:05 -5.46 -3.56 -513.145180 2 1 -1.4597 iter: 43 22:34:00 -5.46 -3.65 -513.144780 2 1 -1.4520 iter: 44 22:34:55 -5.33 -3.67 -513.144403 2 1 -1.4520 iter: 45 22:35:50 -5.19 -3.68 -513.145712 2 1 -1.4243 iter: 46 22:36:44 -5.61 -3.57 -513.144100 2 1 -1.4246 iter: 47 22:37:39 -5.93 -3.88 -513.144085 2 1 -1.4103 iter: 48 22:38:34 -5.91 -4.06 -513.144117 2 1 -1.3868 iter: 49 22:39:29 -5.54 -4.10 -513.144433 1 1 -1.3038 iter: 50 22:40:24 -6.24 -4.03 -513.144491 2 1 -1.3003 Converged after 50 iterations. Dipole moment: (-54.271943, -36.562245, -0.279343) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.308716) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010167) 1 O ( 0.000000, 0.000000, -0.028692) 2 O ( 0.000000, 0.000000, 0.019662) 3 O ( 0.000000, 0.000000, 0.019677) 4 O ( 0.000000, 0.000000, 0.026408) 5 O ( 0.000000, 0.000000, -0.004559) 6 O ( 0.000000, 0.000000, -0.000372) 7 O ( 0.000000, 0.000000, -0.000372) 8 O ( 0.000000, 0.000000, -0.005783) 9 O ( 0.000000, 0.000000, 0.012870) 10 O ( 0.000000, 0.000000, 0.005485) 11 O ( 0.000000, 0.000000, 0.005607) 12 O ( 0.000000, 0.000000, -0.008511) 13 O ( 0.000000, 0.000000, 0.008039) 14 O ( 0.000000, 0.000000, -0.025296) 15 O ( 0.000000, 0.000000, 0.018279) 16 O ( 0.000000, 0.000000, 0.018287) 17 O ( 0.000000, 0.000000, 0.009515) 18 O ( 0.000000, 0.000000, -0.001894) 19 O ( 0.000000, 0.000000, 0.001391) 20 O ( 0.000000, 0.000000, 0.001353) 21 O ( 0.000000, 0.000000, 0.003792) 22 O ( 0.000000, 0.000000, -0.038433) 23 O ( 0.000000, 0.000000, -0.000801) 24 O ( 0.000000, 0.000000, -0.000637) 25 O ( 0.000000, 0.000000, -0.007811) 26 O ( 0.000000, 0.000000, -0.037596) 27 O ( 0.000000, 0.000000, -0.037460) 28 O ( 0.000000, 0.000000, 0.012359) 29 O ( 0.000000, 0.000000, -0.026991) 30 O ( 0.000000, 0.000000, 0.020211) 31 O ( 0.000000, 0.000000, 0.020224) 32 O ( 0.000000, 0.000000, 0.010604) 33 O ( 0.000000, 0.000000, -0.002421) 34 O ( 0.000000, 0.000000, -0.000127) 35 O ( 0.000000, 0.000000, -0.000151) 36 O ( 0.000000, 0.000000, 0.118271) 37 O ( 0.000000, 0.000000, 0.011011) 38 O ( 0.000000, 0.000000, -0.000578) 39 O ( 0.000000, 0.000000, -0.000497) 40 O ( 0.000000, 0.000000, 0.059829) 41 O ( 0.000000, 0.000000, 0.007669) 42 O ( 0.000000, 0.000000, 0.007617) 43 O ( 0.000000, 0.000000, -0.166869) 44 O ( 0.000000, 0.000000, -0.157198) 45 O ( 0.000000, 0.000000, -0.156429) 46 Ru ( 0.000000, 0.000000, 0.285499) 47 Ru ( 0.000000, 0.000000, -0.650538) 48 Ru ( 0.000000, 0.000000, 0.053817) 49 Ru ( 0.000000, 0.000000, -0.006530) 50 Ru ( 0.000000, 0.000000, 0.023080) 51 Ru ( 0.000000, 0.000000, 0.248411) 52 Ru ( 0.000000, 0.000000, 0.024943) 53 Ru ( 0.000000, 0.000000, 0.151871) 54 Ru ( 0.000000, 0.000000, 0.250332) 55 Ru ( 0.000000, 0.000000, -0.596470) 56 Ru ( 0.000000, 0.000000, 0.062557) 57 Ru ( 0.000000, 0.000000, -0.024657) 58 Ru ( 0.000000, 0.000000, -0.065769) 59 Ru ( 0.000000, 0.000000, 0.103828) 60 Ru ( 0.000000, 0.000000, 0.279911) 61 Ru ( 0.000000, 0.000000, -0.657521) 62 Ru ( 0.000000, 0.000000, 0.093423) 63 Ru ( 0.000000, 0.000000, -0.050537) 64 Ru ( 0.000000, 0.000000, -0.018781) 65 Ru ( 0.000000, 0.000000, 0.113845) 66 Ru ( 0.000000, 0.000000, 0.015760) 67 O ( 0.000000, 0.000000, 0.027632) 68 O ( 0.000000, 0.000000, 0.010782) 69 O ( 0.000000, 0.000000, -0.008408) 70 Ni ( 0.000000, 0.000000, 0.624082) 71 Ni ( 0.000000, 0.000000, -0.112369) 72 Ni ( 0.000000, 0.000000, -1.076611) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.285902 Potential: -535.192113 External: +0.000000 XC: -383.914965 Entropy (-ST): -0.342334 Local: +23.847852 -------------------------- Free energy: -513.315658 Extrapolated: -513.144491 Dipole-layer corrected work functions: 5.629662, 6.477164 eV Spin contamination: 3.210776 electrons Fermi level: -6.05341 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11084 0.25309 -6.19668 0.31537 0 338 -6.05484 0.16904 -6.12981 0.27390 0 339 -6.01315 0.10297 -6.09947 0.23843 0 340 -5.96203 0.04617 -6.02374 0.11862 1 337 -6.08468 0.21715 -6.16773 0.30258 1 338 -6.04634 0.15489 -6.13085 0.27491 1 339 -5.97780 0.06020 -6.02490 0.12039 1 340 -5.91926 0.02133 -6.00299 0.08909 No gap Forces in eV/Ang: 0 O -0.00016 0.05003 -0.37254 1 O 0.00011 -0.00556 0.35275 2 O -0.48884 0.00190 -0.68271 3 O 0.48883 0.00187 -0.68268 4 O -0.00044 -0.02214 0.00791 5 O -0.00146 -0.01152 0.57369 6 O -0.00214 -0.00087 -0.09594 7 O 0.00168 -0.00121 -0.09687 8 O -0.00499 -0.03074 -0.01874 9 O -0.00036 -0.01532 0.01920 10 O -0.00438 0.01228 0.01519 11 O 0.00080 0.01114 0.01255 12 O -0.02280 0.00480 -0.00571 13 O -0.00007 -0.06370 -0.34581 14 O 0.00046 0.05119 0.32837 15 O -0.47656 0.00358 -0.68538 16 O 0.47656 0.00358 -0.68540 17 O -0.00198 -0.02954 -0.05871 18 O -0.00144 -0.06662 0.21079 19 O -0.05177 -0.02686 -0.03920 20 O 0.05138 -0.02741 -0.04126 21 O -0.00787 0.04973 0.01428 22 O 0.00065 -0.00070 -0.01256 23 O 0.00423 0.00902 -0.01616 24 O -0.00714 0.01259 -0.02180 25 O -0.00927 0.03818 -0.00989 26 O -0.02696 0.02477 0.02279 27 O 0.04501 0.02277 0.02716 28 O -0.00003 0.01042 -0.34387 29 O 0.00071 -0.04394 0.36817 30 O -0.48502 -0.00444 -0.68490 31 O 0.48499 -0.00455 -0.68485 32 O -0.00360 0.01735 -0.02205 33 O -0.00241 0.02999 0.31625 34 O 0.01779 0.00877 -0.08616 35 O -0.01827 0.00959 -0.08792 36 O -0.00469 -0.02627 -0.04539 37 O 0.00167 -0.01243 -0.02095 38 O -0.00140 0.01056 0.01168 39 O 0.00186 0.01025 0.01048 40 O 0.00043 0.00076 -0.00034 41 O 0.01010 -0.04563 0.02723 42 O -0.01788 -0.05399 0.02825 43 O 0.00002 -0.00053 1.61690 44 O 0.00011 -0.01060 1.67167 45 O 0.00011 0.01532 1.65871 46 Ru -0.00002 0.00320 1.68539 47 Ru -0.00022 -0.00626 -2.52397 48 Ru -0.00002 -0.02996 0.30310 49 Ru 0.00053 -0.10278 -0.27465 50 Ru -0.00083 -0.00355 0.02749 51 Ru -0.00111 0.00444 0.03170 52 Ru -0.00168 0.01981 0.00861 53 Ru -0.00807 0.01035 -0.00998 54 Ru 0.00001 -0.01801 1.67312 55 Ru -0.00048 0.00042 -2.46452 56 Ru -0.00137 -0.05951 0.43434 57 Ru 0.00084 0.06509 -0.42481 58 Ru 0.00019 0.02312 -0.00779 59 Ru 0.00043 -0.03624 0.06105 60 Ru 0.00000 0.01234 1.66198 61 Ru -0.00007 0.00695 -2.51631 62 Ru -0.00228 0.05269 0.35562 63 Ru 0.00067 0.05331 -0.29987 64 Ru 0.00093 0.00230 0.02594 65 Ru 0.00005 0.02057 0.00300 66 Ru -0.00513 0.01911 0.03633 67 O 0.00250 0.00066 0.06797 68 O -0.00532 0.01700 0.00226 69 O 0.00654 0.00336 -0.00434 70 Ni -0.00062 0.00490 -0.01915 71 Ni -0.00305 0.02237 -0.01386 72 Ni -0.00515 0.00259 0.07855 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197192 -0.003187 20.153086 ( 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 -0.004598 0.036776 23.481018 ( 0.0000, 0.0000, 0.0000) 9 O 3.195732 0.004669 22.782868 ( 0.0000, 0.0000, 0.0000) 10 O 1.231813 1.529283 21.431203 ( 0.0000, 0.0000, 0.0000) 11 O 5.160401 1.529179 21.429624 ( 0.0000, 0.0000, 0.0000) 12 O 4.441834 1.549296 24.737354 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196924 3.088099 20.168906 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004293 3.158586 23.335521 ( 0.0000, 0.0000, 0.0000) 22 O 3.196441 3.087989 22.560672 ( 0.0000, 0.0000, 0.0000) 23 O 1.246564 4.648364 21.377256 ( 0.0000, 0.0000, 0.0000) 24 O 5.145368 4.648508 21.376241 ( 0.0000, 0.0000, 0.0000) 25 O -0.003032 3.160082 25.777172 ( 0.0000, 0.0000, 0.0000) 26 O 4.403072 4.678997 24.668261 ( 0.0000, 0.0000, 0.0000) 27 O 1.985856 4.677865 24.666000 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196278 6.219207 20.170408 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004949 6.165157 23.255316 ( 0.0000, 0.0000, 0.0000) 37 O 3.196064 6.205294 22.657664 ( 0.0000, 0.0000, 0.0000) 38 O 1.247561 7.783798 21.426095 ( 0.0000, 0.0000, 0.0000) 39 O 5.145238 7.783999 21.425379 ( 0.0000, 0.0000, 0.0000) 40 O -0.003312 6.222800 25.705083 ( 0.0000, 0.0000, 0.0000) 41 O 4.436457 7.722556 24.640993 ( 0.0000, 0.0000, 0.0000) 42 O 1.952168 7.723853 24.637089 ( 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 -0.001477 -0.014092 21.469809 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196504 1.500978 21.450656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192661 -0.034151 24.872129 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005696 1.726300 24.630656 ( 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 -0.001643 3.088758 21.401019 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196136 4.678863 21.423887 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001430 6.206779 21.415372 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196402 7.777368 21.468012 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194359 6.151147 24.993452 ( 0.0000, 0.0000, 0.0000) 67 O 3.185626 6.260601 26.659345 ( 0.0000, 0.0000, 0.0000) 68 O 3.197168 -0.098955 26.571662 ( 0.0000, 0.0000, 0.0000) 69 O 1.940849 1.545873 24.739852 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003654 7.677800 24.554755 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003070 4.744069 24.577340 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193077 3.099790 24.490090 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:42:54 -3.55 +inf -513.274777 3 1 -1.3597 iter: 2 22:43:49 -3.33 -2.58 -513.876991 3 1 -1.6551 iter: 3 22:44:43 -3.48 -2.15 -513.151966 3 1 -1.4640 iter: 4 22:45:38 -4.42 -3.26 -513.147853 2 1 -1.4677 iter: 5 22:46:32 -4.82 -3.45 -513.145773 2 1 -1.4509 iter: 6 22:47:27 -5.02 -3.67 -513.145094 2 1 -1.4356 iter: 7 22:48:22 -5.27 -3.83 -513.145052 2 1 -1.4110 iter: 8 22:49:16 -5.57 -3.88 -513.144994 2 1 -1.3948 iter: 9 22:50:11 -6.21 -3.94 -513.145104 2 1 -1.3855 iter: 10 22:51:06 -6.21 -4.02 -513.145122 2 1 -1.3799 Converged after 10 iterations. Dipole moment: (-54.228551, -36.488165, -0.280005) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.392018) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009275) 1 O ( 0.000000, 0.000000, -0.028643) 2 O ( 0.000000, 0.000000, 0.018198) 3 O ( 0.000000, 0.000000, 0.018214) 4 O ( 0.000000, 0.000000, 0.026536) 5 O ( 0.000000, 0.000000, -0.004210) 6 O ( 0.000000, 0.000000, -0.000432) 7 O ( 0.000000, 0.000000, -0.000431) 8 O ( 0.000000, 0.000000, -0.006289) 9 O ( 0.000000, 0.000000, 0.012934) 10 O ( 0.000000, 0.000000, 0.005294) 11 O ( 0.000000, 0.000000, 0.005422) 12 O ( 0.000000, 0.000000, -0.008266) 13 O ( 0.000000, 0.000000, 0.007317) 14 O ( 0.000000, 0.000000, -0.025418) 15 O ( 0.000000, 0.000000, 0.016734) 16 O ( 0.000000, 0.000000, 0.016743) 17 O ( 0.000000, 0.000000, 0.009447) 18 O ( 0.000000, 0.000000, -0.001573) 19 O ( 0.000000, 0.000000, 0.001390) 20 O ( 0.000000, 0.000000, 0.001350) 21 O ( 0.000000, 0.000000, 0.003283) 22 O ( 0.000000, 0.000000, -0.038685) 23 O ( 0.000000, 0.000000, -0.000792) 24 O ( 0.000000, 0.000000, -0.000621) 25 O ( 0.000000, 0.000000, -0.007975) 26 O ( 0.000000, 0.000000, -0.037568) 27 O ( 0.000000, 0.000000, -0.037445) 28 O ( 0.000000, 0.000000, 0.011522) 29 O ( 0.000000, 0.000000, -0.027348) 30 O ( 0.000000, 0.000000, 0.018552) 31 O ( 0.000000, 0.000000, 0.018564) 32 O ( 0.000000, 0.000000, 0.010474) 33 O ( 0.000000, 0.000000, -0.002223) 34 O ( 0.000000, 0.000000, -0.000192) 35 O ( 0.000000, 0.000000, -0.000219) 36 O ( 0.000000, 0.000000, 0.116415) 37 O ( 0.000000, 0.000000, 0.011225) 38 O ( 0.000000, 0.000000, -0.000687) 39 O ( 0.000000, 0.000000, -0.000608) 40 O ( 0.000000, 0.000000, 0.055824) 41 O ( 0.000000, 0.000000, 0.007760) 42 O ( 0.000000, 0.000000, 0.007710) 43 O ( 0.000000, 0.000000, -0.166210) 44 O ( 0.000000, 0.000000, -0.157272) 45 O ( 0.000000, 0.000000, -0.156886) 46 Ru ( 0.000000, 0.000000, 0.264342) 47 Ru ( 0.000000, 0.000000, -0.646075) 48 Ru ( 0.000000, 0.000000, 0.053491) 49 Ru ( 0.000000, 0.000000, -0.007338) 50 Ru ( 0.000000, 0.000000, 0.020757) 51 Ru ( 0.000000, 0.000000, 0.248235) 52 Ru ( 0.000000, 0.000000, 0.026062) 53 Ru ( 0.000000, 0.000000, 0.153296) 54 Ru ( 0.000000, 0.000000, 0.235175) 55 Ru ( 0.000000, 0.000000, -0.600452) 56 Ru ( 0.000000, 0.000000, 0.063136) 57 Ru ( 0.000000, 0.000000, -0.023341) 58 Ru ( 0.000000, 0.000000, -0.067207) 59 Ru ( 0.000000, 0.000000, 0.102906) 60 Ru ( 0.000000, 0.000000, 0.260195) 61 Ru ( 0.000000, 0.000000, -0.654802) 62 Ru ( 0.000000, 0.000000, 0.092949) 63 Ru ( 0.000000, 0.000000, -0.049094) 64 Ru ( 0.000000, 0.000000, -0.024577) 65 Ru ( 0.000000, 0.000000, 0.115430) 66 Ru ( 0.000000, 0.000000, 0.016013) 67 O ( 0.000000, 0.000000, 0.027660) 68 O ( 0.000000, 0.000000, 0.011281) 69 O ( 0.000000, 0.000000, -0.008186) 70 Ni ( 0.000000, 0.000000, 0.627634) 71 Ni ( 0.000000, 0.000000, -0.115105) 72 Ni ( 0.000000, 0.000000, -1.076693) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.444310 Potential: -535.384852 External: +0.000000 XC: -383.889561 Entropy (-ST): -0.342667 Local: +23.856314 -------------------------- Free energy: -513.316456 Extrapolated: -513.145122 Dipole-layer corrected work functions: 5.629859, 6.479371 eV Spin contamination: 3.129530 electrons Fermi level: -6.05461 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11060 0.25131 -6.20356 0.31721 0 338 -6.05428 0.16610 -6.13183 0.27469 0 339 -6.01115 0.09846 -6.10093 0.23878 0 340 -5.96216 0.04532 -6.02507 0.11881 1 337 -6.08367 0.21377 -6.16915 0.30270 1 338 -6.04539 0.15134 -6.13275 0.27558 1 339 -5.97692 0.05818 -6.03366 0.13224 1 340 -5.91998 0.02114 -6.00693 0.09272 No gap Forces in eV/Ang: 0 O -0.00019 0.05325 -0.37113 1 O 0.00008 -0.00701 0.36364 2 O -0.48904 0.00109 -0.67806 3 O 0.48902 0.00106 -0.67802 4 O -0.00094 -0.01980 0.00993 5 O -0.00147 -0.01253 0.55539 6 O -0.00424 -0.00237 -0.09706 7 O 0.00371 -0.00278 -0.09805 8 O -0.00880 0.00030 -0.03256 9 O 0.00140 -0.03328 0.03369 10 O -0.00012 -0.00194 0.02134 11 O -0.00667 -0.00398 0.01678 12 O 0.01247 0.03775 0.01637 13 O -0.00005 -0.06337 -0.34595 14 O 0.00042 0.05321 0.34314 15 O -0.47845 0.00361 -0.68041 16 O 0.47844 0.00360 -0.68043 17 O -0.00165 -0.04182 -0.03383 18 O -0.00146 -0.06593 0.21857 19 O -0.05452 -0.02539 -0.03966 20 O 0.05410 -0.02588 -0.04197 21 O -0.01214 0.06594 -0.03140 22 O 0.00006 -0.00532 -0.01006 23 O 0.00583 0.00189 -0.03251 24 O -0.00945 0.00800 -0.04383 25 O -0.01245 0.12227 -0.05143 26 O -0.02114 0.02681 0.01679 27 O 0.03362 0.01774 0.01828 28 O -0.00001 0.00779 -0.34268 29 O 0.00075 -0.04409 0.37873 30 O -0.48563 -0.00343 -0.68110 31 O 0.48562 -0.00353 -0.68103 32 O -0.00537 0.02083 -0.02575 33 O -0.00224 0.03628 0.32405 34 O 0.01657 0.00816 -0.08968 35 O -0.01707 0.00900 -0.09151 36 O -0.00850 -0.00953 0.03161 37 O 0.00476 -0.00749 -0.09737 38 O 0.00224 0.01561 0.01983 39 O -0.00237 0.01563 0.01842 40 O -0.00002 0.01247 0.03917 41 O -0.03848 -0.02654 0.04424 42 O 0.03024 -0.03205 0.04497 43 O 0.00000 -0.00178 1.59124 44 O 0.00012 -0.00755 1.63802 45 O 0.00011 0.01340 1.62321 46 Ru -0.00002 0.00319 1.68411 47 Ru -0.00022 -0.00027 -2.50972 48 Ru -0.00000 -0.02898 0.30553 49 Ru 0.00054 -0.10719 -0.26417 50 Ru -0.00100 -0.01211 -0.00069 51 Ru 0.00032 -0.00013 0.00292 52 Ru -0.00116 -0.00021 -0.00640 53 Ru -0.00261 -0.04398 0.03160 54 Ru 0.00002 -0.01376 1.67464 55 Ru -0.00052 0.00632 -2.45794 56 Ru -0.00119 -0.06208 0.41710 57 Ru 0.00077 0.07077 -0.41489 58 Ru 0.00073 0.02954 -0.00357 59 Ru 0.00082 0.00232 0.04763 60 Ru 0.00002 0.00827 1.66107 61 Ru -0.00010 -0.00462 -2.50416 62 Ru -0.00271 0.05194 0.35428 63 Ru 0.00078 0.05595 -0.28630 64 Ru -0.00053 -0.02039 0.01773 65 Ru 0.00091 0.00768 0.02076 66 Ru 0.00007 0.00798 -0.04477 67 O 0.00984 -0.00031 0.13741 68 O -0.00884 0.03543 0.00890 69 O -0.04512 0.02881 0.01561 70 Ni -0.00267 0.02456 0.02165 71 Ni -0.00380 0.02324 -0.01136 72 Ni -0.00367 0.01123 0.06816 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 -0.010447 20.152541 ( 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 -0.006388 0.034744 23.485921 ( 0.0000, 0.0000, 0.0000) 9 O 3.195618 -0.002465 22.792517 ( 0.0000, 0.0000, 0.0000) 10 O 1.231027 1.531149 21.434598 ( 0.0000, 0.0000, 0.0000) 11 O 5.159701 1.530625 21.432055 ( 0.0000, 0.0000, 0.0000) 12 O 4.441198 1.549251 24.735817 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196740 3.075275 20.159404 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007397 3.168853 23.332591 ( 0.0000, 0.0000, 0.0000) 22 O 3.196498 3.083817 22.564592 ( 0.0000, 0.0000, 0.0000) 23 O 1.245316 4.653580 21.366774 ( 0.0000, 0.0000, 0.0000) 24 O 5.145819 4.654864 21.364222 ( 0.0000, 0.0000, 0.0000) 25 O -0.003430 3.192813 25.772489 ( 0.0000, 0.0000, 0.0000) 26 O 4.397564 4.684272 24.676431 ( 0.0000, 0.0000, 0.0000) 27 O 1.994503 4.682106 24.675935 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195097 6.224462 20.167457 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006900 6.163010 23.244138 ( 0.0000, 0.0000, 0.0000) 37 O 3.196776 6.197547 22.647881 ( 0.0000, 0.0000, 0.0000) 38 O 1.246487 7.788972 21.434530 ( 0.0000, 0.0000, 0.0000) 39 O 5.146133 7.789061 21.433691 ( 0.0000, 0.0000, 0.0000) 40 O -0.003273 6.223468 25.704460 ( 0.0000, 0.0000, 0.0000) 41 O 4.437434 7.711365 24.654269 ( 0.0000, 0.0000, 0.0000) 42 O 1.949254 7.709921 24.649757 ( 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 -0.001874 -0.010450 21.486680 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195764 1.495106 21.459698 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190821 -0.036814 24.880059 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008861 1.746889 24.631700 ( 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 -0.002352 3.094295 21.395335 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195950 4.665195 21.425022 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001307 6.215230 21.418128 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196319 7.779609 21.467288 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193759 6.152302 25.033431 ( 0.0000, 0.0000, 0.0000) 67 O 3.186797 6.268138 26.689486 ( 0.0000, 0.0000, 0.0000) 68 O 3.195241 -0.092328 26.574982 ( 0.0000, 0.0000, 0.0000) 69 O 1.936039 1.543720 24.736747 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004080 7.676378 24.556446 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002690 4.752676 24.571018 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.191604 3.095542 24.513526 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:53:36 -1.51 +inf -514.520098 3 1 -1.6145 iter: 2 22:54:31 -1.86 -2.00 -531.649537 3 1 +0.0475 iter: 3 22:55:25 -2.29 -1.50 -513.402636 4 1 -1.3843 iter: 4 22:56:20 -2.81 -2.41 -513.194292 3 1 -1.5135 iter: 5 22:57:14 -3.09 -2.73 -513.138928 3 1 -1.5414 iter: 6 22:58:09 -3.93 -2.98 -513.135569 2 1 -1.5496 iter: 7 22:59:04 -4.13 -3.06 -513.135183 3 1 -1.5417 iter: 8 23:00:00 -4.47 -3.08 -513.133617 2 1 -1.5276 iter: 9 23:00:55 -4.71 -3.18 -513.133001 2 1 -1.5009 iter: 10 23:01:50 -4.91 -3.20 -513.131852 2 1 -1.4992 iter: 11 23:02:45 -5.45 -3.24 -513.131599 2 1 -1.4814 iter: 12 23:03:40 -5.22 -3.29 -513.131556 2 1 -1.4709 iter: 13 23:04:34 -4.94 -3.27 -513.130881 2 1 -1.4687 iter: 14 23:05:29 -4.90 -3.39 -513.131359 2 1 -1.4611 iter: 15 23:06:23 -4.97 -3.44 -513.132113 2 1 -1.4361 iter: 16 23:07:17 -5.38 -3.50 -513.131047 2 1 -1.4438 iter: 17 23:08:12 -5.51 -3.66 -513.131101 2 1 -1.4328 iter: 18 23:09:09 -5.66 -3.73 -513.130935 2 1 -1.4381 iter: 19 23:10:05 -5.94 -3.77 -513.131262 2 1 -1.4270 iter: 20 23:10:59 -6.25 -3.73 -513.130829 2 1 -1.4407 iter: 21 23:11:53 -6.31 -3.79 -513.130770 2 1 -1.4385 iter: 22 23:12:48 -6.27 -3.85 -513.130873 2 1 -1.4314 iter: 23 23:13:44 -6.27 -3.88 -513.131105 2 1 -1.4110 iter: 24 23:14:39 -6.30 -3.89 -513.131146 2 1 -1.4003 iter: 25 23:15:34 -6.55 -3.81 -513.131066 2 1 -1.4002 iter: 26 23:16:29 -6.15 -3.95 -513.131016 2 1 -1.3963 iter: 27 23:17:23 -6.04 -4.08 -513.131042 2 1 -1.3884 Converged after 27 iterations. Dipole moment: (-53.647305, -35.721708, -0.262023) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.394081) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009110) 1 O ( 0.000000, 0.000000, -0.028735) 2 O ( 0.000000, 0.000000, 0.018958) 3 O ( 0.000000, 0.000000, 0.018990) 4 O ( 0.000000, 0.000000, 0.029446) 5 O ( 0.000000, 0.000000, -0.004362) 6 O ( 0.000000, 0.000000, -0.000729) 7 O ( 0.000000, 0.000000, -0.000714) 8 O ( 0.000000, 0.000000, -0.005094) 9 O ( 0.000000, 0.000000, 0.013503) 10 O ( 0.000000, 0.000000, 0.005587) 11 O ( 0.000000, 0.000000, 0.005830) 12 O ( 0.000000, 0.000000, -0.008449) 13 O ( 0.000000, 0.000000, 0.006556) 14 O ( 0.000000, 0.000000, -0.025589) 15 O ( 0.000000, 0.000000, 0.017565) 16 O ( 0.000000, 0.000000, 0.017590) 17 O ( 0.000000, 0.000000, 0.009104) 18 O ( 0.000000, 0.000000, -0.001246) 19 O ( 0.000000, 0.000000, 0.001498) 20 O ( 0.000000, 0.000000, 0.001439) 21 O ( 0.000000, 0.000000, 0.002022) 22 O ( 0.000000, 0.000000, -0.041887) 23 O ( 0.000000, 0.000000, -0.000922) 24 O ( 0.000000, 0.000000, -0.000674) 25 O ( 0.000000, 0.000000, -0.007531) 26 O ( 0.000000, 0.000000, -0.035816) 27 O ( 0.000000, 0.000000, -0.035837) 28 O ( 0.000000, 0.000000, 0.011991) 29 O ( 0.000000, 0.000000, -0.027281) 30 O ( 0.000000, 0.000000, 0.019704) 31 O ( 0.000000, 0.000000, 0.019714) 32 O ( 0.000000, 0.000000, 0.009881) 33 O ( 0.000000, 0.000000, -0.001991) 34 O ( 0.000000, 0.000000, -0.000330) 35 O ( 0.000000, 0.000000, -0.000394) 36 O ( 0.000000, 0.000000, 0.112228) 37 O ( 0.000000, 0.000000, 0.014630) 38 O ( 0.000000, 0.000000, -0.000363) 39 O ( 0.000000, 0.000000, -0.000248) 40 O ( 0.000000, 0.000000, 0.046823) 41 O ( 0.000000, 0.000000, 0.007076) 42 O ( 0.000000, 0.000000, 0.007098) 43 O ( 0.000000, 0.000000, -0.166869) 44 O ( 0.000000, 0.000000, -0.157845) 45 O ( 0.000000, 0.000000, -0.156236) 46 Ru ( 0.000000, 0.000000, 0.277647) 47 Ru ( 0.000000, 0.000000, -0.650934) 48 Ru ( 0.000000, 0.000000, 0.048358) 49 Ru ( 0.000000, 0.000000, -0.008764) 50 Ru ( 0.000000, 0.000000, 0.032996) 51 Ru ( 0.000000, 0.000000, 0.243107) 52 Ru ( 0.000000, 0.000000, 0.025623) 53 Ru ( 0.000000, 0.000000, 0.153065) 54 Ru ( 0.000000, 0.000000, 0.237509) 55 Ru ( 0.000000, 0.000000, -0.600767) 56 Ru ( 0.000000, 0.000000, 0.063546) 57 Ru ( 0.000000, 0.000000, -0.021023) 58 Ru ( 0.000000, 0.000000, -0.066214) 59 Ru ( 0.000000, 0.000000, 0.086904) 60 Ru ( 0.000000, 0.000000, 0.272219) 61 Ru ( 0.000000, 0.000000, -0.653198) 62 Ru ( 0.000000, 0.000000, 0.093464) 63 Ru ( 0.000000, 0.000000, -0.051433) 64 Ru ( 0.000000, 0.000000, -0.029446) 65 Ru ( 0.000000, 0.000000, 0.150559) 66 Ru ( 0.000000, 0.000000, 0.014139) 67 O ( 0.000000, 0.000000, 0.024591) 68 O ( 0.000000, 0.000000, 0.011538) 69 O ( 0.000000, 0.000000, -0.008566) 70 Ni ( 0.000000, 0.000000, 0.607014) 71 Ni ( 0.000000, 0.000000, -0.116158) 72 Ni ( 0.000000, 0.000000, -1.085599) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.618350 Potential: -535.539378 External: +0.000000 XC: -383.902150 Entropy (-ST): -0.344698 Local: +23.864485 -------------------------- Free energy: -513.303391 Extrapolated: -513.131042 Dipole-layer corrected work functions: 5.631455, 6.426411 eV Spin contamination: 3.141493 electrons Fermi level: -6.02893 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08187 0.24748 -6.18581 0.31947 0 338 -6.02728 0.16391 -6.10494 0.27352 0 339 -5.98642 0.09979 -6.07535 0.23892 0 340 -5.93631 0.04519 -5.99804 0.11675 1 337 -6.05765 0.21325 -6.14415 0.30308 1 338 -6.01847 0.14930 -6.10741 0.27590 1 339 -5.95148 0.05841 -6.00462 0.12692 1 340 -5.89921 0.02317 -5.98238 0.09423 No gap Forces in eV/Ang: 0 O -0.00012 0.05294 -0.37648 1 O 0.00016 -0.01081 0.36207 2 O -0.48853 0.00227 -0.68291 3 O 0.48837 0.00231 -0.68286 4 O -0.00223 0.12125 -0.00182 5 O -0.00151 -0.01465 0.68981 6 O 0.00979 -0.01381 -0.11328 7 O -0.01035 -0.01431 -0.11417 8 O -0.00412 0.10333 0.06684 9 O 0.00592 0.03425 -0.01487 10 O -0.00970 0.01200 0.03627 11 O 0.01670 0.01383 0.03828 12 O 0.02683 0.02396 0.06769 13 O 0.00003 -0.06368 -0.34275 14 O 0.00056 0.05923 0.33990 15 O -0.47725 0.00264 -0.68486 16 O 0.47723 0.00257 -0.68490 17 O -0.00188 0.08559 0.27058 18 O -0.00084 -0.07057 0.14549 19 O -0.05808 -0.02445 -0.03539 20 O 0.05720 -0.02551 -0.03871 21 O 0.01258 0.07844 -0.06476 22 O -0.00146 -0.01511 0.17822 23 O 0.04772 -0.04454 0.04268 24 O -0.03844 -0.06341 0.04784 25 O -0.00820 -0.12030 0.01698 26 O 0.03088 0.04816 0.05855 27 O -0.11276 0.04993 0.03606 28 O -0.00004 0.01508 -0.34366 29 O 0.00157 -0.04590 0.37179 30 O -0.48261 -0.00324 -0.68409 31 O 0.48276 -0.00333 -0.68399 32 O 0.01069 -0.16410 0.15396 33 O -0.00126 0.06523 0.33020 34 O 0.02014 0.00545 -0.10419 35 O -0.02137 0.00709 -0.10740 36 O -0.00633 0.05297 0.34962 37 O -0.00953 0.02186 -0.01779 38 O 0.02177 -0.03282 -0.03974 39 O -0.02721 -0.03574 -0.05214 40 O 0.00091 0.00828 0.05465 41 O -0.11474 0.10856 -0.00126 42 O 0.09322 0.14343 0.00937 43 O -0.00004 0.00107 1.59910 44 O 0.00018 -0.00895 1.64597 45 O 0.00013 0.01563 1.63025 46 Ru -0.00003 0.00565 1.68928 47 Ru -0.00013 0.00005 -2.52947 48 Ru 0.00031 -0.03048 0.30447 49 Ru 0.00034 -0.13487 -0.26044 50 Ru -0.00338 0.04666 -0.14905 51 Ru 0.00208 -0.11653 -0.14627 52 Ru -0.00723 -0.05841 -0.31564 53 Ru 0.00212 -0.16582 0.08194 54 Ru 0.00006 -0.01797 1.67627 55 Ru -0.00075 0.00639 -2.47465 56 Ru -0.00150 -0.10469 0.35124 57 Ru 0.00078 0.07401 -0.42957 58 Ru -0.00431 0.02122 0.00228 59 Ru 0.00075 0.31454 -0.13067 60 Ru 0.00005 0.01058 1.66347 61 Ru -0.00038 -0.00443 -2.51175 62 Ru -0.00499 0.07116 0.35885 63 Ru 0.00138 0.07082 -0.27266 64 Ru -0.00384 -0.06874 -0.28303 65 Ru 0.00412 -0.12168 0.07546 66 Ru 0.03673 -0.04258 -0.47357 67 O -0.02089 -0.04392 0.39918 68 O -0.00173 -0.06115 0.23805 69 O -0.02326 0.05160 0.08213 70 Ni -0.01006 -0.02940 0.04637 71 Ni -0.00536 -0.01200 0.01910 72 Ni 0.00808 0.09687 -0.11949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197120 -0.004391 20.153033 ( 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 -0.005293 0.036867 23.482410 ( 0.0000, 0.0000, 0.0000) 9 O 3.195786 0.001785 22.786045 ( 0.0000, 0.0000, 0.0000) 10 O 1.231686 1.529667 21.432767 ( 0.0000, 0.0000, 0.0000) 11 O 5.159986 1.529402 21.430865 ( 0.0000, 0.0000, 0.0000) 12 O 4.442192 1.550183 24.737744 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196862 3.084153 20.167834 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005381 3.163780 23.333388 ( 0.0000, 0.0000, 0.0000) 22 O 3.196430 3.086785 22.564123 ( 0.0000, 0.0000, 0.0000) 23 O 1.246310 4.649840 21.374541 ( 0.0000, 0.0000, 0.0000) 24 O 5.145368 4.650354 21.372817 ( 0.0000, 0.0000, 0.0000) 25 O -0.003736 3.169504 25.775289 ( 0.0000, 0.0000, 0.0000) 26 O 4.401407 4.681719 24.670858 ( 0.0000, 0.0000, 0.0000) 27 O 1.988151 4.680053 24.668995 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195867 6.219524 20.169726 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005739 6.164042 23.253421 ( 0.0000, 0.0000, 0.0000) 37 O 3.196398 6.203553 22.652963 ( 0.0000, 0.0000, 0.0000) 38 O 1.247410 7.785729 21.428553 ( 0.0000, 0.0000, 0.0000) 39 O 5.145302 7.785898 21.427725 ( 0.0000, 0.0000, 0.0000) 40 O -0.003283 6.223370 25.705749 ( 0.0000, 0.0000, 0.0000) 41 O 4.435751 7.719634 24.645429 ( 0.0000, 0.0000, 0.0000) 42 O 1.952097 7.720277 24.641470 ( 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 -0.001628 -0.012898 21.474365 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196287 1.499192 21.453685 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192033 -0.035124 24.873075 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006677 1.731147 24.630587 ( 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 -0.001886 3.090828 21.398986 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196091 4.675882 21.425058 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001429 6.209050 21.415272 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196405 7.777539 21.467536 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194279 6.151993 25.003418 ( 0.0000, 0.0000, 0.0000) 67 O 3.186128 6.261744 26.671648 ( 0.0000, 0.0000, 0.0000) 68 O 3.196412 -0.095847 26.573165 ( 0.0000, 0.0000, 0.0000) 69 O 1.938217 1.546151 24.739748 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003900 7.677058 24.555119 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003017 4.746483 24.576565 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192668 3.099210 24.499048 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:19:53 -1.80 +inf -513.631583 4 1 -0.9776 iter: 2 23:20:48 -2.31 -2.28 -517.627309 4 1 -1.3713 iter: 3 23:21:43 -2.75 -1.72 -513.179860 3 1 -1.2681 iter: 4 23:22:38 -3.62 -2.78 -513.155259 2 1 -1.3438 iter: 5 23:23:32 -4.08 -2.97 -513.148705 2 1 -1.3800 iter: 6 23:24:28 -4.23 -3.16 -513.148617 2 1 -1.4148 iter: 7 23:25:23 -4.24 -3.24 -513.148988 2 1 -1.4247 iter: 8 23:26:18 -4.63 -3.27 -513.153159 2 1 -1.4359 iter: 9 23:27:13 -4.96 -3.11 -513.147565 2 1 -1.4147 iter: 10 23:28:08 -5.59 -3.38 -513.147351 2 1 -1.4091 iter: 11 23:29:03 -5.51 -3.40 -513.147136 2 1 -1.3977 iter: 12 23:29:57 -5.15 -3.45 -513.147436 2 1 -1.3923 iter: 13 23:30:53 -5.38 -3.44 -513.149665 2 1 -1.3750 iter: 14 23:31:47 -5.15 -3.33 -513.147233 2 1 -1.3851 iter: 15 23:32:42 -5.24 -3.59 -513.147147 2 1 -1.3801 iter: 16 23:33:37 -5.51 -3.72 -513.147078 2 1 -1.3778 iter: 17 23:34:32 -5.53 -3.83 -513.147487 2 1 -1.3718 iter: 18 23:35:27 -5.86 -3.76 -513.146991 2 1 -1.3758 iter: 19 23:36:22 -6.17 -3.87 -513.147059 2 1 -1.3685 iter: 20 23:37:18 -6.38 -4.05 -513.147070 2 1 -1.3706 Converged after 20 iterations. Dipole moment: (-53.983499, -36.420124, -0.278066) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.380321) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009396) 1 O ( 0.000000, 0.000000, -0.029100) 2 O ( 0.000000, 0.000000, 0.018708) 3 O ( 0.000000, 0.000000, 0.018730) 4 O ( 0.000000, 0.000000, 0.027516) 5 O ( 0.000000, 0.000000, -0.004439) 6 O ( 0.000000, 0.000000, -0.000553) 7 O ( 0.000000, 0.000000, -0.000548) 8 O ( 0.000000, 0.000000, -0.005777) 9 O ( 0.000000, 0.000000, 0.013000) 10 O ( 0.000000, 0.000000, 0.005320) 11 O ( 0.000000, 0.000000, 0.005482) 12 O ( 0.000000, 0.000000, -0.008217) 13 O ( 0.000000, 0.000000, 0.007513) 14 O ( 0.000000, 0.000000, -0.025746) 15 O ( 0.000000, 0.000000, 0.017215) 16 O ( 0.000000, 0.000000, 0.017230) 17 O ( 0.000000, 0.000000, 0.009410) 18 O ( 0.000000, 0.000000, -0.001302) 19 O ( 0.000000, 0.000000, 0.001376) 20 O ( 0.000000, 0.000000, 0.001331) 21 O ( 0.000000, 0.000000, 0.002250) 22 O ( 0.000000, 0.000000, -0.039267) 23 O ( 0.000000, 0.000000, -0.000844) 24 O ( 0.000000, 0.000000, -0.000647) 25 O ( 0.000000, 0.000000, -0.009844) 26 O ( 0.000000, 0.000000, -0.037016) 27 O ( 0.000000, 0.000000, -0.036925) 28 O ( 0.000000, 0.000000, 0.011784) 29 O ( 0.000000, 0.000000, -0.027518) 30 O ( 0.000000, 0.000000, 0.019097) 31 O ( 0.000000, 0.000000, 0.019110) 32 O ( 0.000000, 0.000000, 0.010389) 33 O ( 0.000000, 0.000000, -0.002313) 34 O ( 0.000000, 0.000000, -0.000278) 35 O ( 0.000000, 0.000000, -0.000318) 36 O ( 0.000000, 0.000000, 0.116069) 37 O ( 0.000000, 0.000000, 0.012029) 38 O ( 0.000000, 0.000000, -0.000673) 39 O ( 0.000000, 0.000000, -0.000585) 40 O ( 0.000000, 0.000000, 0.056877) 41 O ( 0.000000, 0.000000, 0.007699) 42 O ( 0.000000, 0.000000, 0.007662) 43 O ( 0.000000, 0.000000, -0.166131) 44 O ( 0.000000, 0.000000, -0.156447) 45 O ( 0.000000, 0.000000, -0.155561) 46 Ru ( 0.000000, 0.000000, 0.271435) 47 Ru ( 0.000000, 0.000000, -0.647853) 48 Ru ( 0.000000, 0.000000, 0.052374) 49 Ru ( 0.000000, 0.000000, -0.008309) 50 Ru ( 0.000000, 0.000000, 0.022889) 51 Ru ( 0.000000, 0.000000, 0.249754) 52 Ru ( 0.000000, 0.000000, 0.025194) 53 Ru ( 0.000000, 0.000000, 0.148481) 54 Ru ( 0.000000, 0.000000, 0.237971) 55 Ru ( 0.000000, 0.000000, -0.595098) 56 Ru ( 0.000000, 0.000000, 0.062845) 57 Ru ( 0.000000, 0.000000, -0.022678) 58 Ru ( 0.000000, 0.000000, -0.067616) 59 Ru ( 0.000000, 0.000000, 0.100750) 60 Ru ( 0.000000, 0.000000, 0.262162) 61 Ru ( 0.000000, 0.000000, -0.653484) 62 Ru ( 0.000000, 0.000000, 0.091916) 63 Ru ( 0.000000, 0.000000, -0.049828) 64 Ru ( 0.000000, 0.000000, -0.028229) 65 Ru ( 0.000000, 0.000000, 0.123217) 66 Ru ( 0.000000, 0.000000, 0.015009) 67 O ( 0.000000, 0.000000, 0.027051) 68 O ( 0.000000, 0.000000, 0.011106) 69 O ( 0.000000, 0.000000, -0.008145) 70 Ni ( 0.000000, 0.000000, 0.624742) 71 Ni ( 0.000000, 0.000000, -0.113839) 72 Ni ( 0.000000, 0.000000, -1.080887) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.619259 Potential: -534.655372 External: +0.000000 XC: -383.785916 Entropy (-ST): -0.343530 Local: +23.846723 -------------------------- Free energy: -513.318835 Extrapolated: -513.147070 Dipole-layer corrected work functions: 5.631491, 6.475121 eV Spin contamination: 3.141758 electrons Fermi level: -6.05331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10896 0.25091 -6.20429 0.31782 0 338 -6.05320 0.16649 -6.13006 0.27425 0 339 -6.01025 0.09904 -6.09949 0.23859 0 340 -5.96118 0.04558 -6.02307 0.11775 1 337 -6.08248 0.21396 -6.16807 0.30283 1 338 -6.04398 0.15117 -6.13181 0.27593 1 339 -5.97596 0.05851 -6.02983 0.12824 1 340 -5.92020 0.02175 -6.00577 0.09292 No gap Forces in eV/Ang: 0 O -0.00019 0.05417 -0.36820 1 O 0.00011 -0.00725 0.35875 2 O -0.49085 0.00156 -0.68136 3 O 0.49080 0.00155 -0.68131 4 O -0.00037 -0.00548 0.00442 5 O -0.00153 -0.00889 0.57231 6 O -0.00003 -0.00292 -0.10052 7 O -0.00055 -0.00325 -0.10163 8 O -0.00735 -0.02026 -0.03665 9 O 0.00422 0.00813 -0.00252 10 O -0.00879 0.01139 0.01757 11 O 0.00828 0.01168 0.01493 12 O -0.02292 0.02290 0.02423 13 O 0.00002 -0.06290 -0.34794 14 O 0.00047 0.05593 0.33516 15 O -0.48039 0.00275 -0.68422 16 O 0.48040 0.00273 -0.68424 17 O -0.00084 0.00641 0.02338 18 O -0.00115 -0.06675 0.20663 19 O -0.05436 -0.02760 -0.03501 20 O 0.05382 -0.02818 -0.03753 21 O -0.00691 0.02401 0.03910 22 O 0.00051 0.00257 -0.03785 23 O 0.01421 0.00122 -0.01965 24 O -0.01301 0.00218 -0.02804 25 O -0.01550 0.02492 -0.02554 26 O -0.00673 0.02232 0.02062 27 O -0.00103 0.01892 0.01438 28 O 0.00001 0.00796 -0.34215 29 O 0.00101 -0.04564 0.37014 30 O -0.48759 -0.00300 -0.68407 31 O 0.48761 -0.00310 -0.68400 32 O -0.00184 0.00797 0.00444 33 O -0.00191 0.03902 0.31556 34 O 0.01521 0.00782 -0.08616 35 O -0.01590 0.00866 -0.08825 36 O -0.00715 0.00135 0.03853 37 O 0.00044 0.00533 -0.02913 38 O -0.00241 -0.01582 0.00173 39 O 0.00409 -0.01679 -0.00076 40 O -0.00015 0.00649 0.00977 41 O -0.00088 0.00081 0.01466 42 O -0.00538 0.00525 0.01806 43 O -0.00000 -0.00018 1.59822 44 O 0.00013 -0.00918 1.64717 45 O 0.00012 0.01468 1.63254 46 Ru -0.00002 0.00345 1.69084 47 Ru -0.00021 -0.00091 -2.52544 48 Ru 0.00004 -0.03496 0.30632 49 Ru 0.00048 -0.12452 -0.26812 50 Ru -0.00250 -0.00461 0.01633 51 Ru 0.00103 -0.01140 -0.00848 52 Ru -0.00426 0.03609 0.00136 53 Ru -0.00815 0.03862 -0.00969 54 Ru 0.00003 -0.01687 1.68022 55 Ru -0.00059 0.00481 -2.46946 56 Ru -0.00135 -0.07771 0.43775 57 Ru 0.00085 0.07419 -0.41751 58 Ru -0.00067 0.02224 -0.02625 59 Ru 0.00148 0.02257 0.01733 60 Ru 0.00002 0.01131 1.66806 61 Ru -0.00017 -0.00274 -2.51706 62 Ru -0.00404 0.06306 0.36881 63 Ru 0.00105 0.06485 -0.28923 64 Ru -0.00236 -0.01580 0.01194 65 Ru 0.00094 -0.00148 0.00378 66 Ru 0.00127 0.01113 0.15273 67 O 0.00772 -0.02793 -0.03534 68 O -0.00545 -0.00675 -0.00317 69 O 0.01562 0.02359 0.02627 70 Ni -0.00331 0.00666 0.00260 71 Ni -0.00876 -0.00500 -0.00908 72 Ni -0.00246 0.03110 0.01467 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197097 -0.004747 20.152970 ( 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 -0.005572 0.036573 23.483036 ( 0.0000, 0.0000, 0.0000) 9 O 3.195840 0.001175 22.787151 ( 0.0000, 0.0000, 0.0000) 10 O 1.231453 1.529954 21.433478 ( 0.0000, 0.0000, 0.0000) 11 O 5.160073 1.529653 21.431462 ( 0.0000, 0.0000, 0.0000) 12 O 4.441868 1.550436 24.738149 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196838 3.083136 20.167878 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005766 3.166085 23.333283 ( 0.0000, 0.0000, 0.0000) 22 O 3.196447 3.086396 22.564779 ( 0.0000, 0.0000, 0.0000) 23 O 1.246372 4.650374 21.373547 ( 0.0000, 0.0000, 0.0000) 24 O 5.145257 4.650974 21.371561 ( 0.0000, 0.0000, 0.0000) 25 O -0.004085 3.172362 25.774642 ( 0.0000, 0.0000, 0.0000) 26 O 4.400874 4.682839 24.672364 ( 0.0000, 0.0000, 0.0000) 27 O 1.988729 4.681050 24.670556 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195740 6.219520 20.169767 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006050 6.163460 23.252477 ( 0.0000, 0.0000, 0.0000) 37 O 3.196475 6.203053 22.652150 ( 0.0000, 0.0000, 0.0000) 38 O 1.247307 7.786096 21.429309 ( 0.0000, 0.0000, 0.0000) 39 O 5.145397 7.786238 21.428412 ( 0.0000, 0.0000, 0.0000) 40 O -0.003268 6.223522 25.705605 ( 0.0000, 0.0000, 0.0000) 41 O 4.436034 7.718569 24.647100 ( 0.0000, 0.0000, 0.0000) 42 O 1.951519 7.719066 24.643161 ( 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 -0.001711 -0.012435 21.476466 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196206 1.498229 21.454618 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191752 -0.035017 24.873581 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007159 1.734121 24.630098 ( 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 -0.001988 3.091786 21.397872 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196084 4.674849 21.425366 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001442 6.209842 21.415189 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196410 7.777675 21.467387 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194251 6.152334 25.009507 ( 0.0000, 0.0000, 0.0000) 67 O 3.186313 6.261993 26.674850 ( 0.0000, 0.0000, 0.0000) 68 O 3.196135 -0.095359 26.573729 ( 0.0000, 0.0000, 0.0000) 69 O 1.937870 1.546304 24.740036 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004008 7.676496 24.554822 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003079 4.747300 24.576146 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192503 3.099119 24.500912 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:39:47 -3.19 +inf -513.480689 3 1 -0.9909 iter: 2 23:40:42 -2.81 -2.35 -516.473488 3 1 -1.3820 iter: 3 23:41:37 -2.96 -1.78 -513.172693 3 1 -1.2484 iter: 4 23:42:32 -3.96 -2.86 -513.152581 3 1 -1.3303 iter: 5 23:43:26 -4.57 -3.06 -513.144946 2 1 -1.3811 iter: 6 23:44:22 -4.76 -3.38 -513.144213 3 1 -1.3934 iter: 7 23:45:17 -5.21 -3.49 -513.140783 2 1 -1.4057 iter: 8 23:46:12 -4.76 -3.68 -513.135049 2 1 -1.4765 iter: 9 23:47:07 -4.58 -3.66 -513.144925 2 1 -1.4190 iter: 10 23:48:01 -4.20 -3.64 -513.149315 2 1 -1.3747 iter: 11 23:48:56 -4.42 -3.67 -513.150297 2 1 -1.3419 iter: 12 23:49:51 -5.05 -3.59 -513.150813 2 1 -1.3508 iter: 13 23:50:46 -5.40 -3.48 -513.148743 2 1 -1.3466 iter: 14 23:51:41 -5.26 -3.72 -513.147823 2 1 -1.3384 iter: 15 23:52:36 -5.69 -3.98 -513.148444 2 1 -1.3285 iter: 16 23:53:30 -6.17 -3.80 -513.147953 2 1 -1.3297 iter: 17 23:54:25 -6.36 -4.00 -513.148128 2 1 -1.3271 Converged after 17 iterations. Dipole moment: (-53.874788, -36.388448, -0.275931) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.331203) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009853) 1 O ( 0.000000, 0.000000, -0.028616) 2 O ( 0.000000, 0.000000, 0.019978) 3 O ( 0.000000, 0.000000, 0.020001) 4 O ( 0.000000, 0.000000, 0.027436) 5 O ( 0.000000, 0.000000, -0.004624) 6 O ( 0.000000, 0.000000, -0.000456) 7 O ( 0.000000, 0.000000, -0.000449) 8 O ( 0.000000, 0.000000, -0.006180) 9 O ( 0.000000, 0.000000, 0.012557) 10 O ( 0.000000, 0.000000, 0.005438) 11 O ( 0.000000, 0.000000, 0.005610) 12 O ( 0.000000, 0.000000, -0.008451) 13 O ( 0.000000, 0.000000, 0.007664) 14 O ( 0.000000, 0.000000, -0.025276) 15 O ( 0.000000, 0.000000, 0.018420) 16 O ( 0.000000, 0.000000, 0.018436) 17 O ( 0.000000, 0.000000, 0.009244) 18 O ( 0.000000, 0.000000, -0.001741) 19 O ( 0.000000, 0.000000, 0.001488) 20 O ( 0.000000, 0.000000, 0.001440) 21 O ( 0.000000, 0.000000, 0.002974) 22 O ( 0.000000, 0.000000, -0.040238) 23 O ( 0.000000, 0.000000, -0.000735) 24 O ( 0.000000, 0.000000, -0.000529) 25 O ( 0.000000, 0.000000, -0.007310) 26 O ( 0.000000, 0.000000, -0.036900) 27 O ( 0.000000, 0.000000, -0.036826) 28 O ( 0.000000, 0.000000, 0.012242) 29 O ( 0.000000, 0.000000, -0.027074) 30 O ( 0.000000, 0.000000, 0.020428) 31 O ( 0.000000, 0.000000, 0.020441) 32 O ( 0.000000, 0.000000, 0.010178) 33 O ( 0.000000, 0.000000, -0.002418) 34 O ( 0.000000, 0.000000, -0.000113) 35 O ( 0.000000, 0.000000, -0.000158) 36 O ( 0.000000, 0.000000, 0.115910) 37 O ( 0.000000, 0.000000, 0.012536) 38 O ( 0.000000, 0.000000, -0.000569) 39 O ( 0.000000, 0.000000, -0.000471) 40 O ( 0.000000, 0.000000, 0.048043) 41 O ( 0.000000, 0.000000, 0.007551) 42 O ( 0.000000, 0.000000, 0.007517) 43 O ( 0.000000, 0.000000, -0.166757) 44 O ( 0.000000, 0.000000, -0.157364) 45 O ( 0.000000, 0.000000, -0.156380) 46 Ru ( 0.000000, 0.000000, 0.290352) 47 Ru ( 0.000000, 0.000000, -0.652657) 48 Ru ( 0.000000, 0.000000, 0.054382) 49 Ru ( 0.000000, 0.000000, -0.009327) 50 Ru ( 0.000000, 0.000000, 0.024997) 51 Ru ( 0.000000, 0.000000, 0.240574) 52 Ru ( 0.000000, 0.000000, 0.028507) 53 Ru ( 0.000000, 0.000000, 0.153581) 54 Ru ( 0.000000, 0.000000, 0.253602) 55 Ru ( 0.000000, 0.000000, -0.600004) 56 Ru ( 0.000000, 0.000000, 0.064105) 57 Ru ( 0.000000, 0.000000, -0.023965) 58 Ru ( 0.000000, 0.000000, -0.064414) 59 Ru ( 0.000000, 0.000000, 0.098544) 60 Ru ( 0.000000, 0.000000, 0.280649) 61 Ru ( 0.000000, 0.000000, -0.658357) 62 Ru ( 0.000000, 0.000000, 0.093229) 63 Ru ( 0.000000, 0.000000, -0.050933) 64 Ru ( 0.000000, 0.000000, -0.023387) 65 Ru ( 0.000000, 0.000000, 0.124294) 66 Ru ( 0.000000, 0.000000, 0.015934) 67 O ( 0.000000, 0.000000, 0.026578) 68 O ( 0.000000, 0.000000, 0.012934) 69 O ( 0.000000, 0.000000, -0.008416) 70 Ni ( 0.000000, 0.000000, 0.617276) 71 Ni ( 0.000000, 0.000000, -0.112593) 72 Ni ( 0.000000, 0.000000, -1.077481) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.925277 Potential: -534.977970 External: +0.000000 XC: -383.797956 Entropy (-ST): -0.342153 Local: +23.873598 -------------------------- Free energy: -513.319205 Extrapolated: -513.148128 Dipole-layer corrected work functions: 5.631945, 6.469096 eV Spin contamination: 3.197825 electrons Fermi level: -6.05052 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10591 0.25058 -6.20519 0.31887 0 338 -6.05050 0.16663 -6.12604 0.27304 0 339 -6.01020 0.10289 -6.09699 0.23899 0 340 -5.95773 0.04506 -6.02004 0.11738 1 337 -6.08192 0.21735 -6.16469 0.30250 1 338 -6.04242 0.15320 -6.12838 0.27531 1 339 -5.97445 0.05975 -6.02342 0.12258 1 340 -5.91840 0.02215 -6.00118 0.09052 No gap Forces in eV/Ang: 0 O -0.00021 0.05393 -0.37331 1 O 0.00011 -0.00934 0.36706 2 O -0.48892 0.00129 -0.67996 3 O 0.48886 0.00128 -0.67990 4 O -0.00135 0.01654 0.01129 5 O -0.00155 -0.00950 0.57980 6 O 0.00050 -0.00604 -0.10358 7 O -0.00107 -0.00647 -0.10454 8 O -0.01088 0.00562 -0.03370 9 O 0.00400 0.00407 0.02070 10 O -0.01043 0.00311 0.03446 11 O 0.00948 0.00311 0.02926 12 O -0.00752 0.03894 0.03290 13 O -0.00008 -0.06075 -0.34432 14 O 0.00048 0.05664 0.34802 15 O -0.47787 0.00320 -0.68270 16 O 0.47787 0.00318 -0.68272 17 O -0.00212 -0.00098 0.05368 18 O -0.00118 -0.07051 0.20195 19 O -0.05720 -0.02619 -0.03774 20 O 0.05660 -0.02708 -0.04054 21 O -0.00710 0.06610 0.02436 22 O -0.00158 0.00079 0.01000 23 O 0.02416 -0.00942 -0.03100 24 O -0.02203 -0.01083 -0.04584 25 O -0.01686 0.02726 -0.03781 26 O -0.00710 0.04206 0.03751 27 O -0.01227 0.03318 0.02549 28 O -0.00008 0.00775 -0.34372 29 O 0.00109 -0.04495 0.38003 30 O -0.48520 -0.00307 -0.68232 31 O 0.48523 -0.00318 -0.68223 32 O -0.00317 -0.01645 0.01670 33 O -0.00179 0.05422 0.32396 34 O 0.01997 0.00727 -0.09466 35 O -0.02071 0.00858 -0.09728 36 O -0.00806 0.00374 0.09500 37 O -0.00071 0.00120 -0.09565 38 O 0.00599 -0.01002 -0.00788 39 O -0.00534 -0.01067 -0.01458 40 O -0.00028 0.00381 0.01704 41 O -0.03567 -0.00743 0.03663 42 O 0.02295 0.00366 0.04194 43 O -0.00001 -0.00042 1.58182 44 O 0.00017 -0.00822 1.62872 45 O 0.00013 0.01433 1.61428 46 Ru -0.00001 0.00322 1.68195 47 Ru -0.00020 -0.00018 -2.52228 48 Ru 0.00001 -0.02283 0.30553 49 Ru 0.00055 -0.12044 -0.26257 50 Ru 0.00054 0.00377 -0.07340 51 Ru 0.00092 -0.00978 -0.04291 52 Ru -0.00333 0.00379 -0.03509 53 Ru 0.00038 -0.06954 0.03963 54 Ru 0.00004 -0.01624 1.67076 55 Ru -0.00066 0.00654 -2.46779 56 Ru -0.00136 -0.07867 0.41435 57 Ru 0.00076 0.07269 -0.42571 58 Ru 0.00151 -0.00946 0.01708 59 Ru -0.00090 0.06841 -0.01776 60 Ru 0.00002 0.01079 1.65886 61 Ru -0.00020 -0.00477 -2.51354 62 Ru -0.00387 0.05118 0.35523 63 Ru 0.00107 0.06642 -0.28192 64 Ru 0.00029 -0.03824 -0.04797 65 Ru 0.00005 -0.01604 0.04075 66 Ru 0.00564 -0.00357 -0.07508 67 O 0.00577 -0.02835 0.08701 68 O -0.00931 0.00014 0.02053 69 O -0.01031 0.03808 0.03249 70 Ni -0.00466 0.01828 0.02949 71 Ni -0.00642 0.01244 -0.02022 72 Ni -0.00377 0.04432 -0.01331 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 -0.004334 20.153151 ( 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 -0.005782 0.036393 23.482411 ( 0.0000, 0.0000, 0.0000) 9 O 3.195935 0.001209 22.787497 ( 0.0000, 0.0000, 0.0000) 10 O 1.231227 1.530086 21.434206 ( 0.0000, 0.0000, 0.0000) 11 O 5.160276 1.529783 21.432113 ( 0.0000, 0.0000, 0.0000) 12 O 4.441464 1.551155 24.738840 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196806 3.083237 20.168983 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005933 3.168025 23.333758 ( 0.0000, 0.0000, 0.0000) 22 O 3.196436 3.086487 22.565201 ( 0.0000, 0.0000, 0.0000) 23 O 1.246784 4.650318 21.373264 ( 0.0000, 0.0000, 0.0000) 24 O 5.144883 4.650906 21.370983 ( 0.0000, 0.0000, 0.0000) 25 O -0.004607 3.172112 25.774053 ( 0.0000, 0.0000, 0.0000) 26 O 4.400711 4.683903 24.673221 ( 0.0000, 0.0000, 0.0000) 27 O 1.988556 4.681984 24.671187 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195678 6.219005 20.170032 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006237 6.163058 23.253303 ( 0.0000, 0.0000, 0.0000) 37 O 3.196494 6.203357 22.651084 ( 0.0000, 0.0000, 0.0000) 38 O 1.247379 7.785938 21.429125 ( 0.0000, 0.0000, 0.0000) 39 O 5.145347 7.786065 21.428110 ( 0.0000, 0.0000, 0.0000) 40 O -0.003260 6.223637 25.705724 ( 0.0000, 0.0000, 0.0000) 41 O 4.435835 7.718333 24.647761 ( 0.0000, 0.0000, 0.0000) 42 O 1.951497 7.719035 24.643963 ( 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 -0.001734 -0.012393 21.476058 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196210 1.498089 21.454362 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191652 -0.034621 24.873249 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007290 1.733835 24.630028 ( 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 -0.001986 3.091993 21.397629 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196085 4.675550 21.425700 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001452 6.209404 21.414656 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196416 7.777567 21.467682 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194281 6.152715 25.010532 ( 0.0000, 0.0000, 0.0000) 67 O 3.186452 6.261114 26.675651 ( 0.0000, 0.0000, 0.0000) 68 O 3.195948 -0.095292 26.573806 ( 0.0000, 0.0000, 0.0000) 69 O 1.937890 1.547097 24.740756 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004107 7.676475 24.554654 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003240 4.747347 24.576179 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192434 3.099870 24.501090 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:56:54 -3.80 +inf -513.362897 3 1 -1.0718 iter: 2 23:57:50 -3.03 -2.47 -515.023599 3 1 -1.5884 iter: 3 23:58:44 -3.12 -1.91 -513.179127 3 1 -1.2799 iter: 4 23:59:39 -4.23 -2.86 -513.147125 2 1 -1.3531 iter: 5 00:00:34 -4.80 -3.32 -513.146017 2 1 -1.3697 iter: 6 00:01:29 -4.74 -3.52 -513.150588 3 1 -1.3683 iter: 7 00:02:24 -5.22 -3.29 -513.145818 2 1 -1.3885 iter: 8 00:03:19 -5.27 -3.75 -513.145013 2 1 -1.4208 iter: 9 00:04:13 -5.23 -3.76 -513.146599 2 1 -1.4132 iter: 10 00:05:08 -4.81 -3.81 -513.148725 2 1 -1.3947 iter: 11 00:06:03 -5.57 -3.78 -513.148270 2 1 -1.3897 iter: 12 00:06:58 -5.68 -4.11 -513.148183 2 1 -1.3828 iter: 13 00:07:54 -5.89 -4.14 -513.148202 2 1 -1.3672 iter: 14 00:08:49 -6.56 -4.27 -513.148232 2 1 -1.3629 Converged after 14 iterations. Dipole moment: (-53.800318, -36.445478, -0.276326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.371976) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009555) 1 O ( 0.000000, 0.000000, -0.028862) 2 O ( 0.000000, 0.000000, 0.019062) 3 O ( 0.000000, 0.000000, 0.019085) 4 O ( 0.000000, 0.000000, 0.027693) 5 O ( 0.000000, 0.000000, -0.004475) 6 O ( 0.000000, 0.000000, -0.000506) 7 O ( 0.000000, 0.000000, -0.000499) 8 O ( 0.000000, 0.000000, -0.005833) 9 O ( 0.000000, 0.000000, 0.013030) 10 O ( 0.000000, 0.000000, 0.005320) 11 O ( 0.000000, 0.000000, 0.005493) 12 O ( 0.000000, 0.000000, -0.008196) 13 O ( 0.000000, 0.000000, 0.007525) 14 O ( 0.000000, 0.000000, -0.025428) 15 O ( 0.000000, 0.000000, 0.017433) 16 O ( 0.000000, 0.000000, 0.017450) 17 O ( 0.000000, 0.000000, 0.009383) 18 O ( 0.000000, 0.000000, -0.001516) 19 O ( 0.000000, 0.000000, 0.001417) 20 O ( 0.000000, 0.000000, 0.001368) 21 O ( 0.000000, 0.000000, 0.002740) 22 O ( 0.000000, 0.000000, -0.040056) 23 O ( 0.000000, 0.000000, -0.000878) 24 O ( 0.000000, 0.000000, -0.000673) 25 O ( 0.000000, 0.000000, -0.009220) 26 O ( 0.000000, 0.000000, -0.036775) 27 O ( 0.000000, 0.000000, -0.036703) 28 O ( 0.000000, 0.000000, 0.011906) 29 O ( 0.000000, 0.000000, -0.027230) 30 O ( 0.000000, 0.000000, 0.019361) 31 O ( 0.000000, 0.000000, 0.019375) 32 O ( 0.000000, 0.000000, 0.010267) 33 O ( 0.000000, 0.000000, -0.002248) 34 O ( 0.000000, 0.000000, -0.000200) 35 O ( 0.000000, 0.000000, -0.000245) 36 O ( 0.000000, 0.000000, 0.116144) 37 O ( 0.000000, 0.000000, 0.012545) 38 O ( 0.000000, 0.000000, -0.000687) 39 O ( 0.000000, 0.000000, -0.000591) 40 O ( 0.000000, 0.000000, 0.054002) 41 O ( 0.000000, 0.000000, 0.007668) 42 O ( 0.000000, 0.000000, 0.007632) 43 O ( 0.000000, 0.000000, -0.166991) 44 O ( 0.000000, 0.000000, -0.157256) 45 O ( 0.000000, 0.000000, -0.156093) 46 Ru ( 0.000000, 0.000000, 0.278214) 47 Ru ( 0.000000, 0.000000, -0.650657) 48 Ru ( 0.000000, 0.000000, 0.053639) 49 Ru ( 0.000000, 0.000000, -0.008439) 50 Ru ( 0.000000, 0.000000, 0.022423) 51 Ru ( 0.000000, 0.000000, 0.246571) 52 Ru ( 0.000000, 0.000000, 0.025492) 53 Ru ( 0.000000, 0.000000, 0.151246) 54 Ru ( 0.000000, 0.000000, 0.242871) 55 Ru ( 0.000000, 0.000000, -0.597030) 56 Ru ( 0.000000, 0.000000, 0.064119) 57 Ru ( 0.000000, 0.000000, -0.022947) 58 Ru ( 0.000000, 0.000000, -0.067255) 59 Ru ( 0.000000, 0.000000, 0.099763) 60 Ru ( 0.000000, 0.000000, 0.265423) 61 Ru ( 0.000000, 0.000000, -0.655889) 62 Ru ( 0.000000, 0.000000, 0.092163) 63 Ru ( 0.000000, 0.000000, -0.049919) 64 Ru ( 0.000000, 0.000000, -0.027095) 65 Ru ( 0.000000, 0.000000, 0.125820) 66 Ru ( 0.000000, 0.000000, 0.014740) 67 O ( 0.000000, 0.000000, 0.026354) 68 O ( 0.000000, 0.000000, 0.011189) 69 O ( 0.000000, 0.000000, -0.008134) 70 Ni ( 0.000000, 0.000000, 0.622716) 71 Ni ( 0.000000, 0.000000, -0.113674) 72 Ni ( 0.000000, 0.000000, -1.080624) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.045825 Potential: -535.073746 External: +0.000000 XC: -383.815870 Entropy (-ST): -0.343066 Local: +23.867092 -------------------------- Free energy: -513.319765 Extrapolated: -513.148232 Dipole-layer corrected work functions: 5.630973, 6.469322 eV Spin contamination: 3.158454 electrons Fermi level: -6.05015 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10552 0.25055 -6.20468 0.31883 0 338 -6.04982 0.16612 -6.12632 0.27368 0 339 -6.00761 0.09976 -6.09654 0.23889 0 340 -5.95782 0.04543 -6.01994 0.11779 1 337 -6.08001 0.21501 -6.16475 0.30274 1 338 -6.04134 0.15202 -6.12843 0.27572 1 339 -5.97319 0.05889 -6.02646 0.12791 1 340 -5.91749 0.02193 -6.00230 0.09250 No gap Forces in eV/Ang: 0 O -0.00017 0.05178 -0.37064 1 O 0.00015 -0.00895 0.36170 2 O -0.49049 0.00134 -0.68007 3 O 0.49044 0.00134 -0.68002 4 O -0.00083 0.03543 0.00682 5 O -0.00137 -0.00886 0.61969 6 O -0.00008 -0.00417 -0.10248 7 O -0.00048 -0.00457 -0.10354 8 O -0.00979 0.02229 -0.00681 9 O 0.00385 -0.00104 0.01588 10 O -0.01413 0.01892 0.02903 11 O 0.01458 0.01988 0.02603 12 O -0.00334 0.03122 0.02713 13 O -0.00001 -0.06229 -0.34336 14 O 0.00052 0.05718 0.34382 15 O -0.48068 0.00281 -0.68313 16 O 0.48068 0.00280 -0.68316 17 O -0.00213 -0.00840 0.05967 18 O -0.00081 -0.07207 0.18517 19 O -0.05704 -0.02759 -0.03567 20 O 0.05641 -0.02843 -0.03851 21 O -0.00367 0.06893 0.00220 22 O -0.00075 -0.00302 0.03836 23 O 0.01934 0.00409 -0.01589 24 O -0.01622 0.00111 -0.02973 25 O -0.02017 -0.01353 -0.00788 26 O -0.00420 0.04336 0.03180 27 O -0.02386 0.03646 0.01721 28 O -0.00000 0.01002 -0.34179 29 O 0.00115 -0.04540 0.37620 30 O -0.48747 -0.00270 -0.68286 31 O 0.48750 -0.00281 -0.68276 32 O -0.00237 -0.03556 0.03148 33 O -0.00152 0.04643 0.32751 34 O 0.01597 0.00694 -0.08998 35 O -0.01676 0.00814 -0.09256 36 O -0.00641 0.02381 0.11303 37 O -0.00164 0.01371 -0.05022 38 O 0.00657 -0.00633 -0.01772 39 O -0.00620 -0.00791 -0.02415 40 O -0.00060 0.00457 0.03427 41 O -0.04301 0.00201 0.01592 42 O 0.03138 0.01756 0.02244 43 O -0.00001 0.00043 1.59838 44 O 0.00015 -0.00892 1.64666 45 O 0.00013 0.01437 1.63219 46 Ru -0.00001 0.00490 1.68338 47 Ru -0.00022 -0.00024 -2.52138 48 Ru -0.00005 -0.02467 0.30526 49 Ru 0.00042 -0.12073 -0.26473 50 Ru -0.00029 0.00446 -0.04292 51 Ru 0.00083 -0.00293 -0.01219 52 Ru -0.00634 -0.00812 0.00252 53 Ru -0.00181 -0.01431 0.03011 54 Ru 0.00005 -0.01824 1.67371 55 Ru -0.00066 0.00643 -2.46391 56 Ru -0.00147 -0.07986 0.42175 57 Ru 0.00070 0.07026 -0.42438 58 Ru 0.00014 0.00722 0.02756 59 Ru -0.00057 0.02233 -0.02263 60 Ru 0.00002 0.01121 1.66112 61 Ru -0.00019 -0.00487 -2.51247 62 Ru -0.00400 0.05247 0.36080 63 Ru 0.00106 0.06454 -0.28199 64 Ru 0.00088 -0.01062 -0.02406 65 Ru 0.00037 -0.01054 0.02674 66 Ru 0.00251 0.01100 -0.04567 67 O 0.00236 -0.03489 0.11296 68 O -0.00733 -0.01337 0.00432 69 O -0.01858 0.03476 0.02718 70 Ni -0.00419 0.00268 0.03142 71 Ni -0.00542 0.02799 -0.00898 72 Ni -0.00487 0.04171 -0.00701 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196650 0.005374 20.155848 ( 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 -0.009819 0.035127 23.474860 ( 0.0000, 0.0000, 0.0000) 9 O 3.197711 -0.000854 22.795216 ( 0.0000, 0.0000, 0.0000) 10 O 1.227239 1.532721 21.447820 ( 0.0000, 0.0000, 0.0000) 11 O 5.163592 1.532342 21.444360 ( 0.0000, 0.0000, 0.0000) 12 O 4.435815 1.564428 24.752150 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196294 3.082937 20.191332 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009322 3.207627 23.338255 ( 0.0000, 0.0000, 0.0000) 22 O 3.196216 3.087530 22.579592 ( 0.0000, 0.0000, 0.0000) 23 O 1.253263 4.650900 21.369177 ( 0.0000, 0.0000, 0.0000) 24 O 5.138990 4.651382 21.361159 ( 0.0000, 0.0000, 0.0000) 25 O -0.015040 3.167466 25.764362 ( 0.0000, 0.0000, 0.0000) 26 O 4.397671 4.705364 24.689206 ( 0.0000, 0.0000, 0.0000) 27 O 1.985034 4.700731 24.683118 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194367 6.206766 20.175192 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009986 6.154767 23.266879 ( 0.0000, 0.0000, 0.0000) 37 O 3.197144 6.209842 22.631604 ( 0.0000, 0.0000, 0.0000) 38 O 1.248746 7.785013 21.426243 ( 0.0000, 0.0000, 0.0000) 39 O 5.144284 7.784837 21.423089 ( 0.0000, 0.0000, 0.0000) 40 O -0.003075 6.226432 25.709062 ( 0.0000, 0.0000, 0.0000) 41 O 4.431682 7.714178 24.660637 ( 0.0000, 0.0000, 0.0000) 42 O 1.951449 7.718657 24.659485 ( 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 -0.002245 -0.010598 21.472845 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196137 1.495824 21.455106 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189312 -0.028773 24.869054 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010167 1.734794 24.624881 ( 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 -0.002205 3.096805 21.392270 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196055 4.683907 21.432977 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001606 6.205126 21.405678 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196524 7.775511 21.469934 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194538 6.161185 25.035221 ( 0.0000, 0.0000, 0.0000) 67 O 3.189218 6.244256 26.697993 ( 0.0000, 0.0000, 0.0000) 68 O 3.192257 -0.091622 26.574504 ( 0.0000, 0.0000, 0.0000) 69 O 1.935020 1.561633 24.754111 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006049 7.673123 24.550470 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005898 4.749441 24.579891 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.191089 3.112733 24.509798 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:11:19 -1.68 +inf -513.318893 3 1 -1.1696 iter: 2 00:12:14 -2.51 -2.51 -513.718729 4 1 -1.3397 iter: 3 00:13:09 -3.06 -2.20 -513.206593 3 1 -1.2463 iter: 4 00:14:04 -3.52 -2.64 -513.140218 3 1 -1.3117 iter: 5 00:14:59 -3.93 -2.93 -513.132893 2 1 -1.3174 iter: 6 00:15:54 -4.03 -3.00 -513.133672 2 1 -1.3081 iter: 7 00:16:49 -4.28 -2.96 -513.131185 2 1 -1.3234 iter: 8 00:17:44 -4.47 -3.00 -513.127802 2 1 -1.3023 iter: 9 00:18:39 -4.54 -3.07 -513.124350 2 1 -1.3018 iter: 10 00:19:33 -4.81 -3.18 -513.123714 2 1 -1.2912 iter: 11 00:20:28 -4.70 -3.21 -513.126984 2 1 -1.3029 iter: 12 00:21:23 -5.05 -3.07 -513.121752 2 1 -1.2871 iter: 13 00:22:18 -4.88 -3.35 -513.121450 2 1 -1.2892 iter: 14 00:23:13 -4.57 -3.33 -513.121231 2 1 -1.2911 iter: 15 00:24:08 -4.59 -3.40 -513.120928 2 1 -1.2916 iter: 16 00:25:02 -4.83 -3.45 -513.126992 2 1 -1.2671 iter: 17 00:25:58 -4.99 -3.21 -513.120261 2 1 -1.2896 iter: 18 00:26:53 -5.82 -3.66 -513.120214 2 1 -1.2875 iter: 19 00:27:49 -5.91 -3.78 -513.120261 2 1 -1.2853 iter: 20 00:28:44 -6.04 -3.86 -513.120430 2 1 -1.2822 iter: 21 00:29:39 -6.47 -3.86 -513.120216 2 1 -1.2870 iter: 22 00:30:34 -6.28 -3.77 -513.120335 2 1 -1.2809 iter: 23 00:31:29 -6.14 -3.96 -513.120299 2 1 -1.2798 iter: 24 00:32:24 -6.17 -4.03 -513.120304 2 1 -1.2747 Converged after 24 iterations. Dipole moment: (-52.285105, -37.747103, -0.277843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.280875) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010633) 1 O ( 0.000000, 0.000000, -0.029149) 2 O ( 0.000000, 0.000000, 0.020157) 3 O ( 0.000000, 0.000000, 0.020182) 4 O ( 0.000000, 0.000000, 0.028970) 5 O ( 0.000000, 0.000000, -0.004587) 6 O ( 0.000000, 0.000000, -0.000311) 7 O ( 0.000000, 0.000000, -0.000295) 8 O ( 0.000000, 0.000000, -0.005533) 9 O ( 0.000000, 0.000000, 0.014041) 10 O ( 0.000000, 0.000000, 0.005427) 11 O ( 0.000000, 0.000000, 0.005619) 12 O ( 0.000000, 0.000000, -0.006438) 13 O ( 0.000000, 0.000000, 0.008398) 14 O ( 0.000000, 0.000000, -0.025002) 15 O ( 0.000000, 0.000000, 0.018221) 16 O ( 0.000000, 0.000000, 0.018252) 17 O ( 0.000000, 0.000000, 0.010133) 18 O ( 0.000000, 0.000000, -0.002043) 19 O ( 0.000000, 0.000000, 0.001508) 20 O ( 0.000000, 0.000000, 0.001440) 21 O ( 0.000000, 0.000000, 0.004642) 22 O ( 0.000000, 0.000000, -0.042664) 23 O ( 0.000000, 0.000000, -0.000935) 24 O ( 0.000000, 0.000000, -0.000742) 25 O ( 0.000000, 0.000000, -0.006367) 26 O ( 0.000000, 0.000000, -0.036131) 27 O ( 0.000000, 0.000000, -0.036119) 28 O ( 0.000000, 0.000000, 0.012205) 29 O ( 0.000000, 0.000000, -0.027100) 30 O ( 0.000000, 0.000000, 0.020208) 31 O ( 0.000000, 0.000000, 0.020230) 32 O ( 0.000000, 0.000000, 0.010542) 33 O ( 0.000000, 0.000000, -0.002244) 34 O ( 0.000000, 0.000000, 0.000157) 35 O ( 0.000000, 0.000000, 0.000083) 36 O ( 0.000000, 0.000000, 0.120053) 37 O ( 0.000000, 0.000000, 0.014631) 38 O ( 0.000000, 0.000000, -0.000573) 39 O ( 0.000000, 0.000000, -0.000472) 40 O ( 0.000000, 0.000000, 0.049765) 41 O ( 0.000000, 0.000000, 0.008753) 42 O ( 0.000000, 0.000000, 0.008679) 43 O ( 0.000000, 0.000000, -0.167113) 44 O ( 0.000000, 0.000000, -0.156957) 45 O ( 0.000000, 0.000000, -0.156575) 46 Ru ( 0.000000, 0.000000, 0.293736) 47 Ru ( 0.000000, 0.000000, -0.652690) 48 Ru ( 0.000000, 0.000000, 0.056118) 49 Ru ( 0.000000, 0.000000, -0.009562) 50 Ru ( 0.000000, 0.000000, 0.024906) 51 Ru ( 0.000000, 0.000000, 0.255414) 52 Ru ( 0.000000, 0.000000, 0.017941) 53 Ru ( 0.000000, 0.000000, 0.171093) 54 Ru ( 0.000000, 0.000000, 0.252454) 55 Ru ( 0.000000, 0.000000, -0.593182) 56 Ru ( 0.000000, 0.000000, 0.071723) 57 Ru ( 0.000000, 0.000000, -0.023424) 58 Ru ( 0.000000, 0.000000, -0.067431) 59 Ru ( 0.000000, 0.000000, 0.100036) 60 Ru ( 0.000000, 0.000000, 0.272672) 61 Ru ( 0.000000, 0.000000, -0.660475) 62 Ru ( 0.000000, 0.000000, 0.093167) 63 Ru ( 0.000000, 0.000000, -0.049868) 64 Ru ( 0.000000, 0.000000, -0.029299) 65 Ru ( 0.000000, 0.000000, 0.129209) 66 Ru ( 0.000000, 0.000000, 0.011819) 67 O ( 0.000000, 0.000000, 0.023604) 68 O ( 0.000000, 0.000000, 0.005936) 69 O ( 0.000000, 0.000000, -0.005941) 70 Ni ( 0.000000, 0.000000, 0.634148) 71 Ni ( 0.000000, 0.000000, -0.113400) 72 Ni ( 0.000000, 0.000000, -1.084888) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.632787 Potential: -534.673816 External: +0.000000 XC: -383.776571 Entropy (-ST): -0.341678 Local: +23.868135 -------------------------- Free energy: -513.291143 Extrapolated: -513.120304 Dipole-layer corrected work functions: 5.631679, 6.474631 eV Spin contamination: 3.258390 electrons Fermi level: -6.05315 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11347 0.25654 -6.20594 0.31834 0 338 -6.05399 0.16805 -6.12570 0.27004 0 339 -6.01232 0.10215 -6.09923 0.23845 0 340 -5.96111 0.04565 -6.02241 0.11699 1 337 -6.08628 0.21994 -6.16528 0.30133 1 338 -6.04971 0.16092 -6.12895 0.27331 1 339 -5.97916 0.06181 -6.02753 0.12486 1 340 -5.92194 0.02253 -6.00290 0.08932 No gap Forces in eV/Ang: 0 O -0.00017 0.04399 -0.37061 1 O 0.00032 -0.01180 0.37123 2 O -0.48924 0.00122 -0.67805 3 O 0.48929 0.00119 -0.67787 4 O 0.00327 -0.09393 -0.08027 5 O 0.00022 0.02514 0.60349 6 O -0.00698 0.00959 -0.09572 7 O 0.00609 0.00914 -0.09764 8 O 0.00902 0.02616 0.12357 9 O -0.02459 -0.04570 0.01952 10 O 0.06472 0.02645 -0.07364 11 O -0.03891 0.04628 -0.07626 12 O 0.08814 -0.01614 -0.07219 13 O -0.00009 -0.05847 -0.34641 14 O 0.00106 0.05925 0.36327 15 O -0.48136 0.00130 -0.68227 16 O 0.48146 0.00143 -0.68234 17 O -0.00170 -0.00050 -0.36394 18 O 0.00358 -0.11571 0.16330 19 O -0.06295 -0.04128 -0.02714 20 O 0.06161 -0.04300 -0.03092 21 O 0.01617 -0.51939 -0.06835 22 O 0.00772 0.04016 -0.08738 23 O -0.11840 0.02619 -0.02236 24 O 0.10389 -0.00262 0.00019 25 O 0.01684 0.09939 0.16361 26 O 0.01156 -0.15732 -0.06106 27 O 0.03238 -0.07175 -0.01618 28 O 0.00011 0.00886 -0.33934 29 O 0.00183 -0.04067 0.39102 30 O -0.48645 -0.00087 -0.68128 31 O 0.48634 -0.00098 -0.68104 32 O 0.00595 0.19830 -0.09000 33 O 0.00209 0.04474 0.26348 34 O 0.00649 0.00517 -0.06605 35 O -0.00786 0.00728 -0.07016 36 O 0.01247 0.17395 -0.42303 37 O -0.00656 -0.02002 0.23965 38 O -0.07643 -0.00515 0.00051 39 O 0.06346 -0.00630 0.00219 40 O -0.00612 -0.02735 0.06559 41 O -0.00319 0.01329 -0.02507 42 O -0.00256 -0.00079 -0.04575 43 O 0.00002 0.00306 1.59709 44 O 0.00020 -0.00995 1.63997 45 O 0.00015 0.01461 1.63329 46 Ru 0.00010 0.00233 1.67497 47 Ru -0.00042 0.00006 -2.51259 48 Ru -0.00090 0.00174 0.31299 49 Ru 0.00004 -0.12364 -0.27507 50 Ru 0.00558 -0.08307 -0.01605 51 Ru 0.00224 0.16142 0.22412 52 Ru -0.02089 0.11354 0.24708 53 Ru -0.01707 0.15024 -0.17968 54 Ru 0.00020 -0.01443 1.66992 55 Ru -0.00115 0.00624 -2.45080 56 Ru -0.00257 -0.08845 0.58179 57 Ru 0.00022 0.07265 -0.44329 58 Ru 0.00597 0.03177 0.24525 59 Ru 0.00407 -0.44625 -0.04001 60 Ru 0.00001 0.00900 1.65870 61 Ru -0.00011 -0.00775 -2.51880 62 Ru -0.00620 0.02063 0.36544 63 Ru 0.00162 0.07192 -0.30512 64 Ru 0.00971 0.09902 0.35720 65 Ru 0.00078 0.20697 -0.10779 66 Ru -0.08314 0.14935 -0.05803 67 O -0.01143 0.04471 0.23801 68 O 0.00419 -0.03138 -0.15607 69 O 0.00851 -0.00729 -0.07529 70 Ni -0.00274 0.01545 0.06750 71 Ni -0.00510 0.17524 0.07282 72 Ni -0.03276 0.04900 0.01592 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196964 -0.002153 20.153760 ( 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 -0.006910 0.035853 23.480409 ( 0.0000, 0.0000, 0.0000) 9 O 3.196340 0.000753 22.789608 ( 0.0000, 0.0000, 0.0000) 10 O 1.230203 1.531227 21.437823 ( 0.0000, 0.0000, 0.0000) 11 O 5.161220 1.530974 21.435308 ( 0.0000, 0.0000, 0.0000) 12 O 4.439719 1.554611 24.741985 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196624 3.083038 20.173684 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006818 3.176730 23.335688 ( 0.0000, 0.0000, 0.0000) 22 O 3.196388 3.086827 22.568736 ( 0.0000, 0.0000, 0.0000) 23 O 1.248403 4.650596 21.371682 ( 0.0000, 0.0000, 0.0000) 24 O 5.143397 4.651029 21.367871 ( 0.0000, 0.0000, 0.0000) 25 O -0.007347 3.171221 25.772102 ( 0.0000, 0.0000, 0.0000) 26 O 4.399674 4.689384 24.677556 ( 0.0000, 0.0000, 0.0000) 27 O 1.987906 4.686968 24.674537 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195330 6.216449 20.171393 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007232 6.161687 23.256413 ( 0.0000, 0.0000, 0.0000) 37 O 3.196579 6.204625 22.646110 ( 0.0000, 0.0000, 0.0000) 38 O 1.247516 7.785514 21.428335 ( 0.0000, 0.0000, 0.0000) 39 O 5.145259 7.785539 21.426686 ( 0.0000, 0.0000, 0.0000) 40 O -0.003237 6.224195 25.706711 ( 0.0000, 0.0000, 0.0000) 41 O 4.434597 7.716916 24.651267 ( 0.0000, 0.0000, 0.0000) 42 O 1.951410 7.718606 24.648136 ( 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 -0.001843 -0.011979 21.474577 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196194 1.497843 21.455018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190917 -0.032643 24.872630 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008157 1.734128 24.628706 ( 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 -0.002018 3.093240 21.397319 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196075 4.676782 21.427221 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001440 6.208458 21.412953 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196440 7.777554 21.468356 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194123 6.155516 25.016589 ( 0.0000, 0.0000, 0.0000) 67 O 3.187085 6.256738 26.683178 ( 0.0000, 0.0000, 0.0000) 68 O 3.194920 -0.094618 26.573878 ( 0.0000, 0.0000, 0.0000) 69 O 1.937683 1.550928 24.743896 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004651 7.675876 24.554101 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004014 4.748730 24.576766 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.191890 3.103928 24.504337 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:34:53 -1.91 +inf -513.535543 3 1 -1.1936 iter: 2 00:35:49 -2.50 -2.32 -515.714983 3 1 -1.4417 iter: 3 00:36:44 -2.95 -1.84 -513.211096 3 1 -1.3881 iter: 4 00:37:39 -3.69 -2.72 -513.182798 2 1 -1.4263 iter: 5 00:38:34 -3.81 -2.82 -513.158226 2 1 -1.4702 iter: 6 00:39:29 -4.13 -3.11 -513.156715 2 1 -1.4698 iter: 7 00:40:24 -4.34 -3.11 -513.157087 2 1 -1.4388 iter: 8 00:41:19 -4.91 -3.10 -513.152033 2 1 -1.4540 iter: 9 00:42:14 -5.06 -3.26 -513.150861 2 1 -1.4486 iter: 10 00:43:09 -4.98 -3.29 -513.149782 2 1 -1.4402 iter: 11 00:44:04 -5.16 -3.35 -513.150488 2 1 -1.4149 iter: 12 00:44:59 -5.26 -3.33 -513.149102 2 1 -1.4440 iter: 13 00:45:54 -5.03 -3.36 -513.148416 2 1 -1.4322 iter: 14 00:46:49 -4.90 -3.51 -513.148189 2 1 -1.4297 iter: 15 00:47:44 -4.92 -3.59 -513.149399 2 1 -1.4000 iter: 16 00:48:38 -5.40 -3.54 -513.147988 2 1 -1.4326 iter: 17 00:49:33 -5.44 -3.69 -513.147717 2 1 -1.4489 iter: 18 00:50:28 -5.47 -3.76 -513.148794 2 1 -1.3958 iter: 19 00:51:24 -5.24 -3.74 -513.149511 2 1 -1.3014 iter: 20 00:52:19 -6.02 -3.73 -513.149155 2 1 -1.3308 iter: 21 00:53:14 -6.17 -3.79 -513.149430 2 1 -1.3252 iter: 22 00:54:10 -6.53 -3.77 -513.149166 2 1 -1.3238 iter: 23 00:55:05 -6.14 -3.81 -513.149185 2 1 -1.3201 iter: 24 00:55:59 -6.41 -3.92 -513.149229 2 1 -1.3158 iter: 25 00:56:54 -6.29 -3.94 -513.149368 2 1 -1.2979 iter: 26 00:57:49 -6.30 -3.98 -513.149226 2 1 -1.3009 iter: 27 00:58:45 -6.37 -3.95 -513.149221 2 1 -1.2990 iter: 28 00:59:40 -6.24 -4.15 -513.149222 2 1 -1.2998 Converged after 28 iterations. Dipole moment: (-53.396942, -36.748934, -0.277974) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.299066) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010547) 1 O ( 0.000000, 0.000000, -0.028751) 2 O ( 0.000000, 0.000000, 0.020287) 3 O ( 0.000000, 0.000000, 0.020312) 4 O ( 0.000000, 0.000000, 0.028268) 5 O ( 0.000000, 0.000000, -0.004700) 6 O ( 0.000000, 0.000000, -0.000430) 7 O ( 0.000000, 0.000000, -0.000423) 8 O ( 0.000000, 0.000000, -0.005822) 9 O ( 0.000000, 0.000000, 0.013394) 10 O ( 0.000000, 0.000000, 0.005461) 11 O ( 0.000000, 0.000000, 0.005645) 12 O ( 0.000000, 0.000000, -0.007861) 13 O ( 0.000000, 0.000000, 0.008133) 14 O ( 0.000000, 0.000000, -0.025191) 15 O ( 0.000000, 0.000000, 0.018608) 16 O ( 0.000000, 0.000000, 0.018629) 17 O ( 0.000000, 0.000000, 0.009576) 18 O ( 0.000000, 0.000000, -0.001940) 19 O ( 0.000000, 0.000000, 0.001499) 20 O ( 0.000000, 0.000000, 0.001443) 21 O ( 0.000000, 0.000000, 0.003664) 22 O ( 0.000000, 0.000000, -0.040573) 23 O ( 0.000000, 0.000000, -0.000944) 24 O ( 0.000000, 0.000000, -0.000733) 25 O ( 0.000000, 0.000000, -0.006723) 26 O ( 0.000000, 0.000000, -0.036863) 27 O ( 0.000000, 0.000000, -0.036812) 28 O ( 0.000000, 0.000000, 0.012490) 29 O ( 0.000000, 0.000000, -0.027057) 30 O ( 0.000000, 0.000000, 0.020649) 31 O ( 0.000000, 0.000000, 0.020666) 32 O ( 0.000000, 0.000000, 0.010284) 33 O ( 0.000000, 0.000000, -0.002488) 34 O ( 0.000000, 0.000000, -0.000049) 35 O ( 0.000000, 0.000000, -0.000105) 36 O ( 0.000000, 0.000000, 0.117574) 37 O ( 0.000000, 0.000000, 0.013236) 38 O ( 0.000000, 0.000000, -0.000632) 39 O ( 0.000000, 0.000000, -0.000523) 40 O ( 0.000000, 0.000000, 0.051054) 41 O ( 0.000000, 0.000000, 0.007916) 42 O ( 0.000000, 0.000000, 0.007879) 43 O ( 0.000000, 0.000000, -0.167261) 44 O ( 0.000000, 0.000000, -0.157742) 45 O ( 0.000000, 0.000000, -0.156917) 46 Ru ( 0.000000, 0.000000, 0.295301) 47 Ru ( 0.000000, 0.000000, -0.652851) 48 Ru ( 0.000000, 0.000000, 0.053974) 49 Ru ( 0.000000, 0.000000, -0.009023) 50 Ru ( 0.000000, 0.000000, 0.023350) 51 Ru ( 0.000000, 0.000000, 0.251759) 52 Ru ( 0.000000, 0.000000, 0.023713) 53 Ru ( 0.000000, 0.000000, 0.160312) 54 Ru ( 0.000000, 0.000000, 0.255165) 55 Ru ( 0.000000, 0.000000, -0.599455) 56 Ru ( 0.000000, 0.000000, 0.066928) 57 Ru ( 0.000000, 0.000000, -0.023991) 58 Ru ( 0.000000, 0.000000, -0.066480) 59 Ru ( 0.000000, 0.000000, 0.095896) 60 Ru ( 0.000000, 0.000000, 0.281276) 61 Ru ( 0.000000, 0.000000, -0.659322) 62 Ru ( 0.000000, 0.000000, 0.094035) 63 Ru ( 0.000000, 0.000000, -0.051087) 64 Ru ( 0.000000, 0.000000, -0.023670) 65 Ru ( 0.000000, 0.000000, 0.130289) 66 Ru ( 0.000000, 0.000000, 0.014573) 67 O ( 0.000000, 0.000000, 0.026052) 68 O ( 0.000000, 0.000000, 0.010160) 69 O ( 0.000000, 0.000000, -0.007751) 70 Ni ( 0.000000, 0.000000, 0.624434) 71 Ni ( 0.000000, 0.000000, -0.115873) 72 Ni ( 0.000000, 0.000000, -1.081897) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.409647 Potential: -534.497132 External: +0.000000 XC: -383.760579 Entropy (-ST): -0.342399 Local: +23.870043 -------------------------- Free energy: -513.320421 Extrapolated: -513.149222 Dipole-layer corrected work functions: 5.630448, 6.473798 eV Spin contamination: 3.244633 electrons Fermi level: -6.05212 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10909 0.25252 -6.20628 0.31873 0 338 -6.05234 0.16703 -6.12667 0.27207 0 339 -6.01276 0.10426 -6.09810 0.23831 0 340 -5.96000 0.04559 -6.02173 0.11752 1 337 -6.08424 0.21843 -6.16552 0.30206 1 338 -6.04567 0.15593 -6.12887 0.27424 1 339 -5.97737 0.06106 -6.02545 0.12324 1 340 -5.92016 0.02222 -6.00214 0.08968 No gap Forces in eV/Ang: 0 O -0.00019 0.04902 -0.37079 1 O 0.00019 -0.00944 0.36150 2 O -0.48648 0.00155 -0.68162 3 O 0.48644 0.00154 -0.68152 4 O -0.00056 0.01814 -0.00866 5 O -0.00064 -0.00082 0.60388 6 O 0.00086 -0.00143 -0.09975 7 O -0.00155 -0.00185 -0.10091 8 O -0.00514 0.02812 0.01467 9 O -0.00119 -0.00828 0.02394 10 O 0.00025 0.01178 0.01542 11 O 0.00835 0.01374 0.01611 12 O 0.00732 0.02884 0.00325 13 O 0.00001 -0.05851 -0.34307 14 O 0.00063 0.05732 0.34707 15 O -0.47633 0.00227 -0.68402 16 O 0.47636 0.00229 -0.68404 17 O -0.00234 -0.01081 -0.01065 18 O 0.00055 -0.08378 0.19096 19 O -0.05752 -0.03069 -0.03377 20 O 0.05661 -0.03173 -0.03691 21 O 0.00098 -0.05211 -0.02388 22 O -0.00161 0.00617 0.03083 23 O -0.01063 0.00260 -0.00968 24 O 0.00845 -0.00564 -0.02142 25 O -0.01575 0.00600 0.01211 26 O -0.01045 0.02565 0.00126 27 O -0.01099 0.02449 -0.00824 28 O 0.00003 0.00837 -0.34189 29 O 0.00132 -0.04440 0.37756 30 O -0.48319 -0.00236 -0.68390 31 O 0.48317 -0.00245 -0.68377 32 O -0.00521 0.00698 -0.00494 33 O -0.00047 0.05036 0.32074 34 O 0.01351 0.00712 -0.08215 35 O -0.01439 0.00850 -0.08499 36 O -0.00004 0.04829 -0.00332 37 O -0.00321 -0.00481 -0.02830 38 O -0.00805 0.00340 -0.01006 39 O 0.00738 0.00289 -0.01460 40 O -0.00105 -0.00126 0.03348 41 O -0.03363 0.01493 -0.00024 42 O 0.02377 0.02313 0.00318 43 O 0.00001 0.00161 1.59878 44 O 0.00015 -0.00836 1.64636 45 O 0.00013 0.01306 1.63287 46 Ru 0.00000 0.00354 1.67715 47 Ru -0.00026 0.00096 -2.52005 48 Ru -0.00041 -0.01806 0.30852 49 Ru 0.00037 -0.11871 -0.26789 50 Ru -0.00021 -0.00731 -0.01387 51 Ru 0.00241 0.02434 0.02069 52 Ru -0.00778 0.02081 0.04195 53 Ru -0.00324 0.02283 0.01910 54 Ru 0.00009 -0.01631 1.66797 55 Ru -0.00079 0.00457 -2.46355 56 Ru -0.00197 -0.08307 0.43543 57 Ru 0.00046 0.06801 -0.43021 58 Ru 0.00057 0.01025 0.05792 59 Ru -0.00030 -0.03182 -0.03682 60 Ru 0.00003 0.01029 1.65706 61 Ru -0.00016 -0.00491 -2.51349 62 Ru -0.00491 0.04586 0.36155 63 Ru 0.00108 0.06719 -0.28884 64 Ru 0.00064 0.01459 0.01911 65 Ru 0.00008 0.00532 0.01460 66 Ru -0.00471 0.02163 0.04868 67 O -0.00683 -0.01489 0.03137 68 O -0.00608 -0.01051 -0.02417 69 O -0.02733 0.02702 0.00112 70 Ni -0.00457 0.00227 0.03540 71 Ni -0.00498 0.02941 -0.00343 72 Ni -0.00724 0.03182 -0.01467 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196934 -0.001795 20.153789 ( 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 -0.007189 0.035785 23.480018 ( 0.0000, 0.0000, 0.0000) 9 O 3.196380 0.000670 22.790324 ( 0.0000, 0.0000, 0.0000) 10 O 1.229992 1.531657 21.438717 ( 0.0000, 0.0000, 0.0000) 11 O 5.161530 1.531434 21.436117 ( 0.0000, 0.0000, 0.0000) 12 O 4.439182 1.555468 24.742349 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196550 3.082813 20.174034 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006997 3.177379 23.336207 ( 0.0000, 0.0000, 0.0000) 22 O 3.196353 3.086934 22.569697 ( 0.0000, 0.0000, 0.0000) 23 O 1.248602 4.650678 21.371053 ( 0.0000, 0.0000, 0.0000) 24 O 5.143181 4.650972 21.366826 ( 0.0000, 0.0000, 0.0000) 25 O -0.007968 3.171433 25.771900 ( 0.0000, 0.0000, 0.0000) 26 O 4.399189 4.690744 24.678454 ( 0.0000, 0.0000, 0.0000) 27 O 1.987914 4.688240 24.675189 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195190 6.216316 20.171541 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007421 6.161974 23.256532 ( 0.0000, 0.0000, 0.0000) 37 O 3.196531 6.204485 22.644730 ( 0.0000, 0.0000, 0.0000) 38 O 1.247390 7.785451 21.428193 ( 0.0000, 0.0000, 0.0000) 39 O 5.145388 7.785451 21.426361 ( 0.0000, 0.0000, 0.0000) 40 O -0.003244 6.224205 25.707007 ( 0.0000, 0.0000, 0.0000) 41 O 4.434149 7.716548 24.652050 ( 0.0000, 0.0000, 0.0000) 42 O 1.951435 7.718443 24.649065 ( 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 -0.001863 -0.011860 21.474182 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196209 1.497991 21.455388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190675 -0.031882 24.872796 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008408 1.734403 24.628833 ( 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 -0.002018 3.093504 21.397974 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196061 4.676686 21.427016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001423 6.208526 21.412702 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196437 7.777598 21.468742 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194039 6.156263 25.018733 ( 0.0000, 0.0000, 0.0000) 67 O 3.187067 6.255941 26.684973 ( 0.0000, 0.0000, 0.0000) 68 O 3.194640 -0.094607 26.573864 ( 0.0000, 0.0000, 0.0000) 69 O 1.937675 1.551812 24.744225 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004806 7.675893 24.554406 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004220 4.749353 24.576501 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.191670 3.105101 24.505401 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:02:09 -3.74 +inf -513.325087 3 1 -1.2481 iter: 2 01:03:04 -3.15 -2.50 -514.543331 3 1 -0.4292 iter: 3 01:04:00 -3.52 -2.04 -513.206620 3 1 -1.3135 iter: 4 01:04:55 -3.63 -2.75 -513.151212 2 1 -1.3572 iter: 5 01:05:50 -4.36 -3.55 -513.149965 2 1 -1.3496 iter: 6 01:06:45 -5.00 -3.73 -513.149839 2 1 -1.3463 iter: 7 01:07:40 -5.46 -3.80 -513.149505 2 1 -1.3426 iter: 8 01:08:35 -5.67 -3.84 -513.149430 2 1 -1.3351 iter: 9 01:09:29 -6.07 -4.02 -513.149244 2 1 -1.3331 Converged after 9 iterations. Dipole moment: (-53.303035, -36.819385, -0.276962) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.340491) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010078) 1 O ( 0.000000, 0.000000, -0.028865) 2 O ( 0.000000, 0.000000, 0.019534) 3 O ( 0.000000, 0.000000, 0.019559) 4 O ( 0.000000, 0.000000, 0.028240) 5 O ( 0.000000, 0.000000, -0.004545) 6 O ( 0.000000, 0.000000, -0.000409) 7 O ( 0.000000, 0.000000, -0.000403) 8 O ( 0.000000, 0.000000, -0.005926) 9 O ( 0.000000, 0.000000, 0.013248) 10 O ( 0.000000, 0.000000, 0.005230) 11 O ( 0.000000, 0.000000, 0.005412) 12 O ( 0.000000, 0.000000, -0.007782) 13 O ( 0.000000, 0.000000, 0.007812) 14 O ( 0.000000, 0.000000, -0.024932) 15 O ( 0.000000, 0.000000, 0.017854) 16 O ( 0.000000, 0.000000, 0.017875) 17 O ( 0.000000, 0.000000, 0.009459) 18 O ( 0.000000, 0.000000, -0.001854) 19 O ( 0.000000, 0.000000, 0.001532) 20 O ( 0.000000, 0.000000, 0.001474) 21 O ( 0.000000, 0.000000, 0.003526) 22 O ( 0.000000, 0.000000, -0.040824) 23 O ( 0.000000, 0.000000, -0.001002) 24 O ( 0.000000, 0.000000, -0.000794) 25 O ( 0.000000, 0.000000, -0.005861) 26 O ( 0.000000, 0.000000, -0.036635) 27 O ( 0.000000, 0.000000, -0.036575) 28 O ( 0.000000, 0.000000, 0.012113) 29 O ( 0.000000, 0.000000, -0.026935) 30 O ( 0.000000, 0.000000, 0.019846) 31 O ( 0.000000, 0.000000, 0.019862) 32 O ( 0.000000, 0.000000, 0.010118) 33 O ( 0.000000, 0.000000, -0.002442) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, -0.000041) 36 O ( 0.000000, 0.000000, 0.117688) 37 O ( 0.000000, 0.000000, 0.013676) 38 O ( 0.000000, 0.000000, -0.000750) 39 O ( 0.000000, 0.000000, -0.000635) 40 O ( 0.000000, 0.000000, 0.051705) 41 O ( 0.000000, 0.000000, 0.007864) 42 O ( 0.000000, 0.000000, 0.007830) 43 O ( 0.000000, 0.000000, -0.167919) 44 O ( 0.000000, 0.000000, -0.157707) 45 O ( 0.000000, 0.000000, -0.157010) 46 Ru ( 0.000000, 0.000000, 0.286744) 47 Ru ( 0.000000, 0.000000, -0.656044) 48 Ru ( 0.000000, 0.000000, 0.055362) 49 Ru ( 0.000000, 0.000000, -0.008965) 50 Ru ( 0.000000, 0.000000, 0.020676) 51 Ru ( 0.000000, 0.000000, 0.248794) 52 Ru ( 0.000000, 0.000000, 0.023693) 53 Ru ( 0.000000, 0.000000, 0.162022) 54 Ru ( 0.000000, 0.000000, 0.247014) 55 Ru ( 0.000000, 0.000000, -0.594604) 56 Ru ( 0.000000, 0.000000, 0.067805) 57 Ru ( 0.000000, 0.000000, -0.024647) 58 Ru ( 0.000000, 0.000000, -0.067632) 59 Ru ( 0.000000, 0.000000, 0.096446) 60 Ru ( 0.000000, 0.000000, 0.272310) 61 Ru ( 0.000000, 0.000000, -0.666051) 62 Ru ( 0.000000, 0.000000, 0.094608) 63 Ru ( 0.000000, 0.000000, -0.050738) 64 Ru ( 0.000000, 0.000000, -0.022529) 65 Ru ( 0.000000, 0.000000, 0.129864) 66 Ru ( 0.000000, 0.000000, 0.013779) 67 O ( 0.000000, 0.000000, 0.025616) 68 O ( 0.000000, 0.000000, 0.010261) 69 O ( 0.000000, 0.000000, -0.007660) 70 Ni ( 0.000000, 0.000000, 0.624973) 71 Ni ( 0.000000, 0.000000, -0.115926) 72 Ni ( 0.000000, 0.000000, -1.082497) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.794806 Potential: -534.870741 External: +0.000000 XC: -383.774497 Entropy (-ST): -0.342668 Local: +23.872523 -------------------------- Free energy: -513.320578 Extrapolated: -513.149244 Dipole-layer corrected work functions: 5.631041, 6.471321 eV Spin contamination: 3.209991 electrons Fermi level: -6.05118 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10784 0.25215 -6.20515 0.31868 0 338 -6.05094 0.16627 -6.12564 0.27199 0 339 -6.00985 0.10145 -6.09779 0.23917 0 340 -5.95922 0.04571 -6.02102 0.11787 1 337 -6.08215 0.21669 -6.16474 0.30216 1 338 -6.04381 0.15441 -6.12894 0.27522 1 339 -5.97522 0.05986 -6.02667 0.12661 1 340 -5.91942 0.02230 -6.00224 0.09104 No gap Forces in eV/Ang: 0 O -0.00013 0.05065 -0.37840 1 O 0.00022 -0.00769 0.37037 2 O -0.49338 -0.00012 -0.68074 3 O 0.49335 -0.00012 -0.68063 4 O 0.00006 -0.00208 -0.02149 5 O -0.00067 0.00323 0.61184 6 O -0.00269 -0.00079 -0.10367 7 O 0.00203 -0.00129 -0.10512 8 O -0.00555 0.02281 0.03352 9 O -0.00301 -0.01518 0.01832 10 O 0.00889 0.02592 0.00100 11 O 0.00762 0.02989 0.00309 12 O 0.00879 0.02969 0.00651 13 O -0.00003 -0.06207 -0.34930 14 O 0.00074 0.06041 0.34824 15 O -0.48100 0.00332 -0.68262 16 O 0.48104 0.00335 -0.68264 17 O -0.00330 -0.00022 -0.06757 18 O 0.00102 -0.08365 0.17164 19 O -0.05970 -0.03070 -0.03609 20 O 0.05889 -0.03178 -0.03943 21 O -0.00055 -0.16346 -0.03778 22 O -0.00155 0.00345 -0.01250 23 O -0.02346 0.00594 -0.02138 24 O 0.01721 -0.01053 -0.03210 25 O -0.01497 0.01074 0.04191 26 O -0.01358 0.01012 -0.00094 27 O 0.00030 0.01650 -0.00642 28 O 0.00005 0.01014 -0.34644 29 O 0.00141 -0.04890 0.38136 30 O -0.49152 -0.00162 -0.68384 31 O 0.49150 -0.00172 -0.68370 32 O -0.00640 0.03948 -0.01753 33 O -0.00038 0.04883 0.30457 34 O 0.01362 0.00636 -0.08679 35 O -0.01456 0.00787 -0.09001 36 O -0.00282 0.05711 -0.06654 37 O -0.00419 -0.01128 -0.02475 38 O -0.02347 -0.00649 -0.01221 39 O 0.01966 -0.00552 -0.01662 40 O -0.00373 -0.00230 0.03131 41 O -0.03016 -0.00398 0.00562 42 O 0.01528 0.00477 0.00722 43 O 0.00001 0.00236 1.59087 44 O 0.00018 -0.00772 1.64264 45 O 0.00015 0.01173 1.62939 46 Ru 0.00002 0.00420 1.67980 47 Ru -0.00028 0.00468 -2.51797 48 Ru -0.00040 -0.01633 0.31015 49 Ru 0.00018 -0.11594 -0.26837 50 Ru 0.00088 -0.01768 -0.02163 51 Ru 0.00109 0.01565 0.02472 52 Ru -0.00684 0.02447 0.03413 53 Ru -0.00376 0.01050 -0.02239 54 Ru 0.00010 -0.01599 1.67134 55 Ru -0.00086 0.00342 -2.45925 56 Ru -0.00215 -0.08511 0.45847 57 Ru 0.00031 0.07034 -0.42531 58 Ru 0.00086 0.00445 0.03564 59 Ru 0.00036 -0.04304 -0.02573 60 Ru 0.00003 0.00938 1.65842 61 Ru -0.00018 -0.00767 -2.51283 62 Ru -0.00509 0.04649 0.36162 63 Ru 0.00102 0.06234 -0.28931 64 Ru 0.00167 0.00948 0.05182 65 Ru 0.00093 0.02603 -0.01957 66 Ru -0.01302 0.02921 -0.00254 67 O -0.00846 -0.01504 0.07207 68 O -0.00660 -0.01674 -0.02455 69 O -0.02238 0.02793 0.00257 70 Ni -0.00604 0.00749 0.02673 71 Ni -0.00655 0.03643 0.02504 72 Ni -0.00928 0.04062 -0.01059 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196647 0.000719 20.153343 ( 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 -0.009998 0.035275 23.476767 ( 0.0000, 0.0000, 0.0000) 9 O 3.196530 0.000009 22.797448 ( 0.0000, 0.0000, 0.0000) 10 O 1.228218 1.537475 21.447059 ( 0.0000, 0.0000, 0.0000) 11 O 5.165079 1.537694 21.443754 ( 0.0000, 0.0000, 0.0000) 12 O 4.433145 1.564001 24.744340 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195636 3.080333 20.172798 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.008583 3.173515 23.341714 ( 0.0000, 0.0000, 0.0000) 22 O 3.195906 3.087997 22.578336 ( 0.0000, 0.0000, 0.0000) 23 O 1.249619 4.651714 21.363594 ( 0.0000, 0.0000, 0.0000) 24 O 5.141734 4.649910 21.355078 ( 0.0000, 0.0000, 0.0000) 25 O -0.013928 3.174048 25.772522 ( 0.0000, 0.0000, 0.0000) 26 O 4.393377 4.703861 24.686226 ( 0.0000, 0.0000, 0.0000) 27 O 1.988783 4.700771 24.680495 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193559 6.217742 20.172279 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009133 6.168363 23.255154 ( 0.0000, 0.0000, 0.0000) 37 O 3.195669 6.201112 22.630253 ( 0.0000, 0.0000, 0.0000) 38 O 1.245091 7.784416 21.426548 ( 0.0000, 0.0000, 0.0000) 39 O 5.147597 7.784209 21.422748 ( 0.0000, 0.0000, 0.0000) 40 O -0.003476 6.223707 25.710430 ( 0.0000, 0.0000, 0.0000) 41 O 4.428781 7.712403 24.659056 ( 0.0000, 0.0000, 0.0000) 42 O 1.951958 7.716376 24.657432 ( 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 -0.001982 -0.010908 21.468953 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196412 1.500123 21.459739 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188072 -0.023202 24.875410 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010966 1.736692 24.631310 ( 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 -0.001959 3.095786 21.407236 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195898 4.674219 21.422879 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001150 6.209985 21.411987 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196414 7.778764 21.472561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192824 6.164304 25.039243 ( 0.0000, 0.0000, 0.0000) 67 O 3.186083 6.248646 26.703890 ( 0.0000, 0.0000, 0.0000) 68 O 3.191765 -0.095605 26.573471 ( 0.0000, 0.0000, 0.0000) 69 O 1.938276 1.560397 24.745687 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006475 7.677141 24.559394 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006419 4.756991 24.572883 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.189053 3.118357 24.518045 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:11:59 -1.97 +inf -513.198828 3 1 -1.4069 iter: 2 01:12:54 -2.83 -2.75 -513.265584 3 1 -1.3364 iter: 3 01:13:49 -3.37 -2.58 -513.167447 3 1 -1.4184 iter: 4 01:14:44 -3.89 -2.92 -513.150308 2 1 -1.4060 iter: 5 01:15:38 -4.20 -3.17 -513.147468 2 1 -1.3974 iter: 6 01:16:33 -4.50 -3.29 -513.147928 2 1 -1.3846 iter: 7 01:17:28 -4.98 -3.25 -513.149585 2 1 -1.4151 iter: 8 01:18:22 -4.99 -3.16 -513.145827 2 1 -1.3986 iter: 9 01:19:17 -5.24 -3.43 -513.145765 2 1 -1.3971 iter: 10 01:20:12 -5.18 -3.46 -513.146048 2 1 -1.3848 iter: 11 01:21:07 -4.96 -3.51 -513.146363 2 1 -1.3833 iter: 12 01:22:01 -5.29 -3.45 -513.145946 2 1 -1.3727 iter: 13 01:22:55 -5.40 -3.63 -513.145488 2 1 -1.3717 iter: 14 01:23:51 -5.40 -3.78 -513.145436 2 1 -1.3673 iter: 15 01:24:46 -5.70 -3.86 -513.145416 2 1 -1.3666 iter: 16 01:25:41 -6.11 -3.88 -513.146056 2 1 -1.3577 iter: 17 01:26:36 -6.25 -3.74 -513.145461 2 1 -1.3631 iter: 18 01:27:31 -6.54 -3.95 -513.145502 2 1 -1.3603 iter: 19 01:28:26 -6.67 -3.99 -513.145545 2 1 -1.3579 iter: 20 01:29:21 -6.62 -4.03 -513.145753 2 1 -1.3484 Converged after 20 iterations. Dipole moment: (-52.386186, -37.411469, -0.269606) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.354953) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009940) 1 O ( 0.000000, 0.000000, -0.028940) 2 O ( 0.000000, 0.000000, 0.019614) 3 O ( 0.000000, 0.000000, 0.019645) 4 O ( 0.000000, 0.000000, 0.030491) 5 O ( 0.000000, 0.000000, -0.004336) 6 O ( 0.000000, 0.000000, -0.000522) 7 O ( 0.000000, 0.000000, -0.000530) 8 O ( 0.000000, 0.000000, -0.005106) 9 O ( 0.000000, 0.000000, 0.013271) 10 O ( 0.000000, 0.000000, 0.005283) 11 O ( 0.000000, 0.000000, 0.005475) 12 O ( 0.000000, 0.000000, -0.008973) 13 O ( 0.000000, 0.000000, 0.007378) 14 O ( 0.000000, 0.000000, -0.025282) 15 O ( 0.000000, 0.000000, 0.017825) 16 O ( 0.000000, 0.000000, 0.017852) 17 O ( 0.000000, 0.000000, 0.009526) 18 O ( 0.000000, 0.000000, -0.001577) 19 O ( 0.000000, 0.000000, 0.001612) 20 O ( 0.000000, 0.000000, 0.001536) 21 O ( 0.000000, 0.000000, 0.002197) 22 O ( 0.000000, 0.000000, -0.044153) 23 O ( 0.000000, 0.000000, -0.001289) 24 O ( 0.000000, 0.000000, -0.001016) 25 O ( 0.000000, 0.000000, -0.007818) 26 O ( 0.000000, 0.000000, -0.035700) 27 O ( 0.000000, 0.000000, -0.035678) 28 O ( 0.000000, 0.000000, 0.011819) 29 O ( 0.000000, 0.000000, -0.027164) 30 O ( 0.000000, 0.000000, 0.019936) 31 O ( 0.000000, 0.000000, 0.019954) 32 O ( 0.000000, 0.000000, 0.009786) 33 O ( 0.000000, 0.000000, -0.002057) 34 O ( 0.000000, 0.000000, -0.000045) 35 O ( 0.000000, 0.000000, -0.000132) 36 O ( 0.000000, 0.000000, 0.116031) 37 O ( 0.000000, 0.000000, 0.016321) 38 O ( 0.000000, 0.000000, -0.000522) 39 O ( 0.000000, 0.000000, -0.000335) 40 O ( 0.000000, 0.000000, 0.049686) 41 O ( 0.000000, 0.000000, 0.007568) 42 O ( 0.000000, 0.000000, 0.007597) 43 O ( 0.000000, 0.000000, -0.167158) 44 O ( 0.000000, 0.000000, -0.157547) 45 O ( 0.000000, 0.000000, -0.156558) 46 Ru ( 0.000000, 0.000000, 0.288183) 47 Ru ( 0.000000, 0.000000, -0.653704) 48 Ru ( 0.000000, 0.000000, 0.051754) 49 Ru ( 0.000000, 0.000000, -0.010468) 50 Ru ( 0.000000, 0.000000, 0.025793) 51 Ru ( 0.000000, 0.000000, 0.249852) 52 Ru ( 0.000000, 0.000000, 0.022999) 53 Ru ( 0.000000, 0.000000, 0.144773) 54 Ru ( 0.000000, 0.000000, 0.246161) 55 Ru ( 0.000000, 0.000000, -0.597168) 56 Ru ( 0.000000, 0.000000, 0.069772) 57 Ru ( 0.000000, 0.000000, -0.025127) 58 Ru ( 0.000000, 0.000000, -0.068274) 59 Ru ( 0.000000, 0.000000, 0.084541) 60 Ru ( 0.000000, 0.000000, 0.270206) 61 Ru ( 0.000000, 0.000000, -0.656210) 62 Ru ( 0.000000, 0.000000, 0.093956) 63 Ru ( 0.000000, 0.000000, -0.048654) 64 Ru ( 0.000000, 0.000000, -0.027177) 65 Ru ( 0.000000, 0.000000, 0.154487) 66 Ru ( 0.000000, 0.000000, 0.012172) 67 O ( 0.000000, 0.000000, 0.023933) 68 O ( 0.000000, 0.000000, 0.009964) 69 O ( 0.000000, 0.000000, -0.008819) 70 Ni ( 0.000000, 0.000000, 0.625976) 71 Ni ( 0.000000, 0.000000, -0.115512) 72 Ni ( 0.000000, 0.000000, -1.088437) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.912045 Potential: -534.969367 External: +0.000000 XC: -383.774542 Entropy (-ST): -0.343573 Local: +23.857897 -------------------------- Free energy: -513.317540 Extrapolated: -513.145753 Dipole-layer corrected work functions: 5.632191, 6.450151 eV Spin contamination: 3.196188 electrons Fermi level: -6.04117 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09711 0.25126 -6.19570 0.31883 0 338 -6.03714 0.15995 -6.11514 0.27150 0 339 -6.00047 0.10235 -6.08582 0.23651 0 340 -5.95068 0.04689 -6.01096 0.11780 1 337 -6.07233 0.21697 -6.15483 0.30221 1 338 -6.03281 0.15276 -6.12185 0.27797 1 339 -5.96509 0.05974 -6.01599 0.12556 1 340 -5.91095 0.02295 -5.99330 0.09247 No gap Forces in eV/Ang: 0 O -0.00014 0.05348 -0.37207 1 O 0.00032 -0.01346 0.37142 2 O -0.49067 0.00109 -0.68081 3 O 0.49070 0.00105 -0.68058 4 O 0.00583 -0.00314 0.04597 5 O 0.00133 0.03021 0.58671 6 O 0.00768 -0.00125 -0.11098 7 O -0.00874 -0.00256 -0.11423 8 O 0.01504 0.05390 0.13339 9 O -0.01225 -0.04493 -0.01034 10 O 0.09849 -0.11284 -0.08783 11 O -0.12507 -0.11080 -0.09323 12 O 0.09620 0.00547 -0.00204 13 O -0.00008 -0.05591 -0.35149 14 O 0.00153 0.06110 0.35115 15 O -0.48207 0.00156 -0.68457 16 O 0.48217 0.00166 -0.68446 17 O 0.00465 0.01790 -0.02047 18 O 0.00663 -0.10107 0.27174 19 O -0.06290 -0.02778 -0.03501 20 O 0.06067 -0.02995 -0.03982 21 O 0.01511 0.11753 -0.11688 22 O 0.00991 0.05508 -0.09249 23 O -0.06486 -0.02440 0.08766 24 O 0.05368 -0.01774 0.14125 25 O 0.02274 0.08765 0.00541 26 O 0.13591 -0.09564 -0.05600 27 O -0.13198 -0.03551 -0.02107 28 O 0.00009 0.00560 -0.34503 29 O 0.00252 -0.04294 0.37900 30 O -0.48744 -0.00118 -0.68268 31 O 0.48732 -0.00130 -0.68239 32 O 0.00567 0.03567 -0.04202 33 O 0.00203 0.05829 0.26915 34 O 0.01330 0.00563 -0.08799 35 O -0.01498 0.00842 -0.09303 36 O -0.00855 0.00322 -0.06766 37 O -0.00193 0.01133 0.22194 38 O 0.04844 0.05264 0.00819 39 O -0.05884 0.05245 0.01930 40 O -0.00088 0.02854 0.02021 41 O 0.03920 0.11629 -0.00561 42 O -0.02857 0.09473 -0.03279 43 O 0.00013 0.00057 1.59821 44 O 0.00012 -0.01179 1.63685 45 O -0.00001 0.01764 1.62847 46 Ru 0.00010 0.00176 1.68305 47 Ru -0.00043 0.01148 -2.52478 48 Ru -0.00109 -0.01034 0.31761 49 Ru -0.00015 -0.10044 -0.25631 50 Ru 0.00955 0.03453 0.05398 51 Ru 0.01429 -0.06810 0.02648 52 Ru -0.01019 0.04413 -0.10087 53 Ru -0.01450 -0.11462 0.01859 54 Ru 0.00024 -0.01619 1.67658 55 Ru -0.00131 0.00338 -2.46287 56 Ru -0.00398 -0.10877 0.43863 57 Ru 0.00001 0.05802 -0.42192 58 Ru 0.01552 0.02935 -0.15474 59 Ru 0.00052 -0.09322 -0.01982 60 Ru 0.00008 0.01222 1.66466 61 Ru -0.00012 -0.01461 -2.51876 62 Ru -0.00722 0.06169 0.36511 63 Ru 0.00062 0.05233 -0.30389 64 Ru -0.01504 -0.05519 0.00133 65 Ru 0.00139 0.14424 -0.11791 66 Ru -0.06197 0.12238 -0.00152 67 O -0.01016 0.03538 0.08745 68 O 0.00805 -0.00917 0.11125 69 O -0.05942 0.03155 0.01044 70 Ni -0.01177 0.01104 0.00661 71 Ni -0.00261 -0.07344 0.12170 72 Ni -0.00459 0.00010 -0.07823 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196847 -0.000598 20.153643 ( 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 -0.008163 0.036223 23.479897 ( 0.0000, 0.0000, 0.0000) 9 O 3.196352 0.000240 22.793247 ( 0.0000, 0.0000, 0.0000) 10 O 1.229819 1.533184 21.441530 ( 0.0000, 0.0000, 0.0000) 11 O 5.162384 1.533154 21.438684 ( 0.0000, 0.0000, 0.0000) 12 O 4.437639 1.558936 24.743317 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196217 3.082091 20.173384 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007445 3.175707 23.337301 ( 0.0000, 0.0000, 0.0000) 22 O 3.196207 3.087716 22.572352 ( 0.0000, 0.0000, 0.0000) 23 O 1.248484 4.650791 21.368747 ( 0.0000, 0.0000, 0.0000) 24 O 5.143057 4.650219 21.363078 ( 0.0000, 0.0000, 0.0000) 25 O -0.010171 3.172667 25.772230 ( 0.0000, 0.0000, 0.0000) 26 O 4.397622 4.695234 24.681138 ( 0.0000, 0.0000, 0.0000) 27 O 1.987451 4.692764 24.677002 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194561 6.217078 20.171395 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008033 6.164579 23.255089 ( 0.0000, 0.0000, 0.0000) 37 O 3.196164 6.203283 22.640178 ( 0.0000, 0.0000, 0.0000) 38 O 1.246643 7.785316 21.427445 ( 0.0000, 0.0000, 0.0000) 39 O 5.146049 7.785249 21.424901 ( 0.0000, 0.0000, 0.0000) 40 O -0.003342 6.224113 25.708565 ( 0.0000, 0.0000, 0.0000) 41 O 4.432148 7.715850 24.654595 ( 0.0000, 0.0000, 0.0000) 42 O 1.951652 7.718508 24.652021 ( 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 -0.001852 -0.011544 21.472077 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196382 1.498769 21.457183 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189636 -0.028253 24.873587 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009360 1.735044 24.629556 ( 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 -0.001909 3.094229 21.401349 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195993 4.675423 21.424869 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001380 6.208809 21.412357 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196428 7.778609 21.469823 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193293 6.159729 25.026110 ( 0.0000, 0.0000, 0.0000) 67 O 3.186571 6.253397 26.691819 ( 0.0000, 0.0000, 0.0000) 68 O 3.193584 -0.095297 26.573931 ( 0.0000, 0.0000, 0.0000) 69 O 1.937249 1.555380 24.745026 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005510 7.676229 24.556457 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005070 4.752025 24.575873 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.190651 3.110104 24.507677 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:31:51 -2.30 +inf -514.818946 3 1 -0.3855 iter: 2 01:32:46 -2.07 -2.00 -532.574889 3 1 -0.2966 iter: 3 01:33:41 -2.22 -1.45 -513.646497 4 1 -0.2569 iter: 4 01:34:37 -3.19 -2.27 -513.155682 3 1 -0.6965 iter: 5 01:35:31 -3.82 -2.67 -513.122486 3 1 -1.0073 iter: 6 01:36:26 -3.80 -2.84 -513.155145 3 1 -1.2467 iter: 7 01:37:21 -4.35 -2.71 -513.091915 3 1 -1.2031 iter: 8 01:38:14 -3.46 -3.02 -513.028548 3 1 -1.0798 iter: 9 01:39:10 -3.79 -2.89 -513.088278 3 1 -1.3814 iter: 10 01:40:05 -4.04 -3.01 -513.109932 2 1 -1.3800 iter: 11 01:41:01 -4.18 -3.01 -513.110146 2 1 -1.6026 iter: 12 01:41:56 -4.48 -3.04 -513.104796 2 1 -1.5511 iter: 13 01:42:51 -3.95 -3.13 -513.107593 2 1 -1.7340 iter: 14 01:43:45 -4.33 -3.11 -513.132237 2 1 -1.8327 iter: 15 01:44:40 -3.87 -3.10 -513.103917 3 1 -1.4049 iter: 16 01:45:34 -4.45 -2.98 -513.121879 2 1 -1.3878 iter: 17 01:46:30 -4.48 -2.87 -513.094953 2 1 -1.4750 iter: 18 01:47:25 -4.94 -3.17 -513.096799 2 1 -1.4398 iter: 19 01:48:20 -4.38 -3.14 -513.190922 3 1 -1.2017 iter: 20 01:49:16 -4.03 -2.62 -513.109771 3 1 -1.4059 iter: 21 01:50:11 -3.78 -3.00 -513.158960 3 1 -1.2349 iter: 22 01:51:05 -4.28 -2.67 -513.090581 3 1 -1.4486 iter: 23 01:52:00 -4.71 -3.18 -513.107404 2 1 -1.3519 iter: 24 01:52:55 -4.59 -2.89 -513.086521 2 1 -1.3916 iter: 25 01:53:51 -4.55 -3.15 -513.090625 2 1 -1.5108 iter: 26 01:54:46 -3.90 -3.27 -513.077151 3 1 -1.2789 iter: 27 01:55:41 -3.34 -3.12 -513.090840 3 1 -1.7399 iter: 28 01:56:37 -3.54 -3.17 -513.127399 3 1 -1.6725 iter: 29 01:57:31 -4.02 -3.24 -513.143025 2 1 -1.8008 iter: 30 01:58:26 -3.73 -3.22 -513.170362 2 1 -1.8918 iter: 31 01:59:21 -3.47 -3.05 -513.184614 2 1 -1.8807 iter: 32 02:00:16 -4.20 -2.91 -513.174751 2 1 -1.8059 iter: 33 02:01:11 -4.32 -3.16 -513.176032 2 1 -1.7676 iter: 34 02:02:07 -4.05 -2.96 -513.151299 2 1 -1.7323 iter: 35 02:03:02 -4.43 -3.38 -513.150563 2 1 -1.6928 iter: 36 02:03:57 -4.51 -3.42 -513.153381 2 1 -1.5833 iter: 37 02:04:51 -5.08 -3.28 -513.151314 2 1 -1.5766 iter: 38 02:05:45 -5.31 -3.47 -513.151056 2 1 -1.5472 iter: 39 02:06:40 -5.17 -3.49 -513.150809 2 1 -1.5144 iter: 40 02:07:35 -5.47 -3.54 -513.151115 2 1 -1.4959 iter: 41 02:08:30 -5.44 -3.57 -513.152418 2 1 -1.4928 iter: 42 02:09:25 -5.20 -3.36 -513.150402 2 1 -1.4768 iter: 43 02:10:19 -5.38 -3.72 -513.150367 2 1 -1.4623 iter: 44 02:11:14 -5.49 -3.78 -513.150781 2 1 -1.4208 iter: 45 02:12:09 -5.70 -3.75 -513.150845 2 1 -1.4116 iter: 46 02:13:05 -5.83 -3.65 -513.150424 2 1 -1.4038 iter: 47 02:14:00 -5.91 -3.94 -513.150372 2 1 -1.3948 iter: 48 02:14:55 -5.84 -4.04 -513.150583 2 1 -1.3560 iter: 49 02:15:50 -5.81 -4.06 -513.150674 2 1 -1.3264 iter: 50 02:16:46 -6.07 -4.00 -513.150743 2 1 -1.3093 Converged after 50 iterations. Dipole moment: (-52.977416, -37.085372, -0.276120) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.315261) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010118) 1 O ( 0.000000, 0.000000, -0.029050) 2 O ( 0.000000, 0.000000, 0.019924) 3 O ( 0.000000, 0.000000, 0.019952) 4 O ( 0.000000, 0.000000, 0.029312) 5 O ( 0.000000, 0.000000, -0.004683) 6 O ( 0.000000, 0.000000, -0.000469) 7 O ( 0.000000, 0.000000, -0.000470) 8 O ( 0.000000, 0.000000, -0.003751) 9 O ( 0.000000, 0.000000, 0.014559) 10 O ( 0.000000, 0.000000, 0.006098) 11 O ( 0.000000, 0.000000, 0.006286) 12 O ( 0.000000, 0.000000, -0.007569) 13 O ( 0.000000, 0.000000, 0.007441) 14 O ( 0.000000, 0.000000, -0.025300) 15 O ( 0.000000, 0.000000, 0.018079) 16 O ( 0.000000, 0.000000, 0.018102) 17 O ( 0.000000, 0.000000, 0.009378) 18 O ( 0.000000, 0.000000, -0.001675) 19 O ( 0.000000, 0.000000, 0.001637) 20 O ( 0.000000, 0.000000, 0.001572) 21 O ( 0.000000, 0.000000, 0.002560) 22 O ( 0.000000, 0.000000, -0.042075) 23 O ( 0.000000, 0.000000, -0.000914) 24 O ( 0.000000, 0.000000, -0.000679) 25 O ( 0.000000, 0.000000, -0.011804) 26 O ( 0.000000, 0.000000, -0.036351) 27 O ( 0.000000, 0.000000, -0.036275) 28 O ( 0.000000, 0.000000, 0.012061) 29 O ( 0.000000, 0.000000, -0.027227) 30 O ( 0.000000, 0.000000, 0.020549) 31 O ( 0.000000, 0.000000, 0.020567) 32 O ( 0.000000, 0.000000, 0.010010) 33 O ( 0.000000, 0.000000, -0.002192) 34 O ( 0.000000, 0.000000, -0.000066) 35 O ( 0.000000, 0.000000, -0.000136) 36 O ( 0.000000, 0.000000, 0.116804) 37 O ( 0.000000, 0.000000, 0.014488) 38 O ( 0.000000, 0.000000, 0.000320) 39 O ( 0.000000, 0.000000, 0.000454) 40 O ( 0.000000, 0.000000, 0.054167) 41 O ( 0.000000, 0.000000, 0.007799) 42 O ( 0.000000, 0.000000, 0.007796) 43 O ( 0.000000, 0.000000, -0.167490) 44 O ( 0.000000, 0.000000, -0.157266) 45 O ( 0.000000, 0.000000, -0.156476) 46 Ru ( 0.000000, 0.000000, 0.297441) 47 Ru ( 0.000000, 0.000000, -0.652755) 48 Ru ( 0.000000, 0.000000, 0.052533) 49 Ru ( 0.000000, 0.000000, -0.012514) 50 Ru ( 0.000000, 0.000000, 0.053166) 51 Ru ( 0.000000, 0.000000, 0.248646) 52 Ru ( 0.000000, 0.000000, 0.014987) 53 Ru ( 0.000000, 0.000000, 0.144390) 54 Ru ( 0.000000, 0.000000, 0.244523) 55 Ru ( 0.000000, 0.000000, -0.600408) 56 Ru ( 0.000000, 0.000000, 0.069003) 57 Ru ( 0.000000, 0.000000, -0.022559) 58 Ru ( 0.000000, 0.000000, -0.068220) 59 Ru ( 0.000000, 0.000000, 0.093642) 60 Ru ( 0.000000, 0.000000, 0.277355) 61 Ru ( 0.000000, 0.000000, -0.656187) 62 Ru ( 0.000000, 0.000000, 0.094568) 63 Ru ( 0.000000, 0.000000, -0.053079) 64 Ru ( 0.000000, 0.000000, -0.027855) 65 Ru ( 0.000000, 0.000000, 0.139999) 66 Ru ( 0.000000, 0.000000, 0.013146) 67 O ( 0.000000, 0.000000, 0.025093) 68 O ( 0.000000, 0.000000, 0.004044) 69 O ( 0.000000, 0.000000, -0.007396) 70 Ni ( 0.000000, 0.000000, 0.627381) 71 Ni ( 0.000000, 0.000000, -0.111867) 72 Ni ( 0.000000, 0.000000, -1.085767) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.918758 Potential: -534.061437 External: +0.000000 XC: -383.700034 Entropy (-ST): -0.342789 Local: +23.863365 -------------------------- Free energy: -513.322137 Extrapolated: -513.150743 Dipole-layer corrected work functions: 5.631058, 6.468783 eV Spin contamination: 3.234543 electrons Fermi level: -6.04992 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10639 0.25191 -6.20293 0.31841 0 338 -6.04808 0.16360 -6.12463 0.27224 0 339 -6.01069 0.10444 -6.09636 0.23894 0 340 -5.95767 0.04548 -6.02119 0.12005 1 337 -6.08159 0.21775 -6.16282 0.30178 1 338 -6.04273 0.15470 -6.12632 0.27391 1 339 -5.97514 0.06102 -6.02368 0.12391 1 340 -5.91695 0.02180 -6.00084 0.09086 No gap Forces in eV/Ang: 0 O -0.00003 0.04990 -0.37699 1 O 0.00026 -0.01170 0.36841 2 O -0.49227 0.00170 -0.68040 3 O 0.49225 0.00166 -0.68026 4 O 0.00160 -0.00607 -0.00549 5 O 0.00001 0.00935 0.60717 6 O 0.00384 -0.00058 -0.10628 7 O -0.00462 -0.00125 -0.10809 8 O 0.00034 0.01035 0.05982 9 O -0.00300 -0.01595 0.00508 10 O 0.02483 -0.00154 -0.02111 11 O -0.01316 0.00306 -0.01535 12 O 0.01088 0.00773 0.00097 13 O 0.00003 -0.05838 -0.35086 14 O 0.00096 0.05520 0.35593 15 O -0.48048 0.00208 -0.68383 16 O 0.48055 0.00213 -0.68381 17 O -0.00012 0.00031 -0.04304 18 O 0.00250 -0.08685 0.20094 19 O -0.05703 -0.02962 -0.03152 20 O 0.05594 -0.03107 -0.03554 21 O 0.00420 -0.06712 -0.03774 22 O -0.00083 0.00430 -0.06703 23 O -0.01324 0.00449 0.00291 24 O 0.00668 -0.00774 0.00537 25 O -0.00001 -0.01017 0.04248 26 O 0.01044 -0.00121 -0.00869 27 O -0.00950 0.02197 -0.00188 28 O 0.00014 0.00981 -0.34876 29 O 0.00181 -0.03997 0.38565 30 O -0.48827 -0.00232 -0.68190 31 O 0.48821 -0.00240 -0.68173 32 O -0.00231 0.03178 -0.00574 33 O 0.00004 0.04869 0.29337 34 O 0.01539 0.00681 -0.08575 35 O -0.01639 0.00866 -0.08943 36 O -0.00847 0.02201 -0.06569 37 O -0.00268 -0.01224 -0.00233 38 O -0.00795 0.00296 -0.00206 39 O 0.00318 0.00572 -0.00004 40 O -0.00562 -0.00001 0.00370 41 O 0.00487 -0.00075 0.00909 42 O -0.01161 0.00442 0.00346 43 O 0.00009 0.00211 1.58012 44 O 0.00020 -0.01214 1.61655 45 O 0.00014 0.01601 1.60608 46 Ru 0.00003 0.00279 1.67617 47 Ru -0.00033 0.01857 -2.51908 48 Ru -0.00084 -0.01211 0.31212 49 Ru 0.00003 -0.10454 -0.26637 50 Ru 0.00083 0.00024 0.01505 51 Ru 0.00115 -0.00302 0.02372 52 Ru -0.00854 0.05206 0.01582 53 Ru -0.00904 0.01767 -0.01529 54 Ru 0.00016 -0.00771 1.67542 55 Ru -0.00101 -0.00023 -2.46268 56 Ru -0.00312 -0.09384 0.44355 57 Ru 0.00003 0.05995 -0.42415 58 Ru 0.00024 -0.02629 -0.01316 59 Ru -0.00176 0.00274 -0.01326 60 Ru 0.00007 0.00238 1.66409 61 Ru -0.00016 -0.01778 -2.51022 62 Ru -0.00663 0.05270 0.35652 63 Ru 0.00079 0.06059 -0.29598 64 Ru -0.00083 0.01591 0.01495 65 Ru -0.00013 0.00508 -0.02760 66 Ru -0.01157 0.03547 0.02381 67 O -0.00409 -0.00372 0.07945 68 O -0.00265 -0.00647 0.00024 69 O -0.00862 0.01264 -0.00077 70 Ni -0.00677 0.00036 0.03028 71 Ni -0.00714 0.00888 0.04863 72 Ni -0.00640 0.03382 -0.00471 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196831 -0.000250 20.153628 ( 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 -0.008500 0.036384 23.481061 ( 0.0000, 0.0000, 0.0000) 9 O 3.196319 -0.000159 22.794649 ( 0.0000, 0.0000, 0.0000) 10 O 1.230019 1.533380 21.442393 ( 0.0000, 0.0000, 0.0000) 11 O 5.162431 1.533437 21.439501 ( 0.0000, 0.0000, 0.0000) 12 O 4.437263 1.560029 24.743867 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196118 3.081658 20.173074 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007601 3.176166 23.337277 ( 0.0000, 0.0000, 0.0000) 22 O 3.196160 3.087977 22.572553 ( 0.0000, 0.0000, 0.0000) 23 O 1.248355 4.650888 21.368033 ( 0.0000, 0.0000, 0.0000) 24 O 5.143035 4.649975 21.361937 ( 0.0000, 0.0000, 0.0000) 25 O -0.010878 3.173492 25.772498 ( 0.0000, 0.0000, 0.0000) 26 O 4.397281 4.696896 24.682519 ( 0.0000, 0.0000, 0.0000) 27 O 1.987229 4.694682 24.678242 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194326 6.217383 20.171289 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008388 6.164951 23.253391 ( 0.0000, 0.0000, 0.0000) 37 O 3.196045 6.202631 22.638749 ( 0.0000, 0.0000, 0.0000) 38 O 1.246439 7.785523 21.427413 ( 0.0000, 0.0000, 0.0000) 39 O 5.146177 7.785463 21.424664 ( 0.0000, 0.0000, 0.0000) 40 O -0.003416 6.224098 25.708689 ( 0.0000, 0.0000, 0.0000) 41 O 4.431998 7.715350 24.656104 ( 0.0000, 0.0000, 0.0000) 42 O 1.951141 7.718223 24.653580 ( 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 -0.001846 -0.011197 21.472023 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196427 1.498601 21.458126 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189159 -0.026572 24.873915 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009863 1.736185 24.629362 ( 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 -0.001887 3.094173 21.401841 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195929 4.675095 21.424070 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001381 6.209143 21.411749 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196410 7.778943 21.469970 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192952 6.161235 25.029881 ( 0.0000, 0.0000, 0.0000) 67 O 3.186430 6.252805 26.695470 ( 0.0000, 0.0000, 0.0000) 68 O 3.193172 -0.095465 26.574297 ( 0.0000, 0.0000, 0.0000) 69 O 1.936952 1.556561 24.745483 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005823 7.675903 24.557081 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.005395 4.753075 24.576136 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.190248 3.111747 24.507661 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:19:15 -3.36 +inf -513.479255 3 1 -1.2851 iter: 2 02:20:11 -2.84 -2.35 -516.058402 3 1 -0.6458 iter: 3 02:21:06 -3.23 -1.88 -513.292281 3 1 -1.3609 iter: 4 02:22:01 -3.35 -2.57 -513.158598 2 1 -1.4410 iter: 5 02:22:56 -4.00 -3.23 -513.151898 2 1 -1.4355 iter: 6 02:23:51 -4.65 -3.50 -513.151554 2 1 -1.4312 iter: 7 02:24:46 -5.08 -3.59 -513.151604 2 1 -1.4257 iter: 8 02:25:41 -5.26 -3.67 -513.151927 2 1 -1.4094 iter: 9 02:26:35 -5.74 -3.68 -513.151188 2 1 -1.4089 iter: 10 02:27:30 -5.76 -3.86 -513.150936 2 1 -1.3979 iter: 11 02:28:25 -5.87 -4.00 -513.150990 2 1 -1.3834 iter: 12 02:29:20 -6.13 -4.06 -513.151146 2 1 -1.3696 Converged after 12 iterations. Dipole moment: (-52.846595, -37.196039, -0.275082) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.377707) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009440) 1 O ( 0.000000, 0.000000, -0.029305) 2 O ( 0.000000, 0.000000, 0.018886) 3 O ( 0.000000, 0.000000, 0.018914) 4 O ( 0.000000, 0.000000, 0.029415) 5 O ( 0.000000, 0.000000, -0.004218) 6 O ( 0.000000, 0.000000, -0.000526) 7 O ( 0.000000, 0.000000, -0.000528) 8 O ( 0.000000, 0.000000, -0.004896) 9 O ( 0.000000, 0.000000, 0.013776) 10 O ( 0.000000, 0.000000, 0.005700) 11 O ( 0.000000, 0.000000, 0.005891) 12 O ( 0.000000, 0.000000, -0.008009) 13 O ( 0.000000, 0.000000, 0.006866) 14 O ( 0.000000, 0.000000, -0.025238) 15 O ( 0.000000, 0.000000, 0.016918) 16 O ( 0.000000, 0.000000, 0.016942) 17 O ( 0.000000, 0.000000, 0.009321) 18 O ( 0.000000, 0.000000, -0.001435) 19 O ( 0.000000, 0.000000, 0.001522) 20 O ( 0.000000, 0.000000, 0.001456) 21 O ( 0.000000, 0.000000, 0.002303) 22 O ( 0.000000, 0.000000, -0.042630) 23 O ( 0.000000, 0.000000, -0.000895) 24 O ( 0.000000, 0.000000, -0.000643) 25 O ( 0.000000, 0.000000, -0.009145) 26 O ( 0.000000, 0.000000, -0.036392) 27 O ( 0.000000, 0.000000, -0.036297) 28 O ( 0.000000, 0.000000, 0.011469) 29 O ( 0.000000, 0.000000, -0.027234) 30 O ( 0.000000, 0.000000, 0.019369) 31 O ( 0.000000, 0.000000, 0.019385) 32 O ( 0.000000, 0.000000, 0.009936) 33 O ( 0.000000, 0.000000, -0.002013) 34 O ( 0.000000, 0.000000, -0.000129) 35 O ( 0.000000, 0.000000, -0.000201) 36 O ( 0.000000, 0.000000, 0.115589) 37 O ( 0.000000, 0.000000, 0.014600) 38 O ( 0.000000, 0.000000, -0.000122) 39 O ( 0.000000, 0.000000, 0.000022) 40 O ( 0.000000, 0.000000, 0.050404) 41 O ( 0.000000, 0.000000, 0.007779) 42 O ( 0.000000, 0.000000, 0.007768) 43 O ( 0.000000, 0.000000, -0.168330) 44 O ( 0.000000, 0.000000, -0.156274) 45 O ( 0.000000, 0.000000, -0.155942) 46 Ru ( 0.000000, 0.000000, 0.287278) 47 Ru ( 0.000000, 0.000000, -0.652874) 48 Ru ( 0.000000, 0.000000, 0.053010) 49 Ru ( 0.000000, 0.000000, -0.010757) 50 Ru ( 0.000000, 0.000000, 0.038395) 51 Ru ( 0.000000, 0.000000, 0.245654) 52 Ru ( 0.000000, 0.000000, 0.019218) 53 Ru ( 0.000000, 0.000000, 0.149147) 54 Ru ( 0.000000, 0.000000, 0.230580) 55 Ru ( 0.000000, 0.000000, -0.589724) 56 Ru ( 0.000000, 0.000000, 0.067318) 57 Ru ( 0.000000, 0.000000, -0.023209) 58 Ru ( 0.000000, 0.000000, -0.067395) 59 Ru ( 0.000000, 0.000000, 0.093698) 60 Ru ( 0.000000, 0.000000, 0.260451) 61 Ru ( 0.000000, 0.000000, -0.657450) 62 Ru ( 0.000000, 0.000000, 0.092723) 63 Ru ( 0.000000, 0.000000, -0.049897) 64 Ru ( 0.000000, 0.000000, -0.029419) 65 Ru ( 0.000000, 0.000000, 0.140195) 66 Ru ( 0.000000, 0.000000, 0.013323) 67 O ( 0.000000, 0.000000, 0.024863) 68 O ( 0.000000, 0.000000, 0.006998) 69 O ( 0.000000, 0.000000, -0.007870) 70 Ni ( 0.000000, 0.000000, 0.626353) 71 Ni ( 0.000000, 0.000000, -0.114443) 72 Ni ( 0.000000, 0.000000, -1.087297) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.057728 Potential: -535.137433 External: +0.000000 XC: -383.772361 Entropy (-ST): -0.342843 Local: +23.872342 -------------------------- Free energy: -513.322568 Extrapolated: -513.151146 Dipole-layer corrected work functions: 5.631309, 6.465884 eV Spin contamination: 3.159036 electrons Fermi level: -6.04860 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10436 0.25104 -6.20402 0.31908 0 338 -6.04560 0.16167 -6.12355 0.27247 0 339 -6.00537 0.09879 -6.09499 0.23889 0 340 -5.95674 0.04579 -6.01898 0.11870 1 337 -6.07827 0.21472 -6.16249 0.30234 1 338 -6.03967 0.15183 -6.12766 0.27646 1 339 -5.97172 0.05897 -6.02600 0.12964 1 340 -5.91674 0.02226 -6.00136 0.09331 No gap Forces in eV/Ang: 0 O -0.00009 0.05038 -0.37344 1 O 0.00028 -0.00931 0.36582 2 O -0.48928 -0.00045 -0.68100 3 O 0.48927 -0.00046 -0.68083 4 O 0.00185 -0.00447 0.00360 5 O 0.00028 0.01394 0.60466 6 O 0.00098 -0.00087 -0.10518 7 O -0.00177 -0.00171 -0.10730 8 O -0.00458 0.04757 0.08491 9 O -0.00372 -0.03063 0.03685 10 O 0.03698 -0.01678 -0.01792 11 O -0.02343 -0.00940 -0.01459 12 O 0.02806 0.02254 0.01509 13 O -0.00001 -0.06014 -0.34816 14 O 0.00107 0.06982 0.34525 15 O -0.47800 0.00277 -0.68362 16 O 0.47806 0.00284 -0.68357 17 O -0.00128 0.00975 -0.05442 18 O 0.00351 -0.09044 0.20278 19 O -0.06116 -0.02971 -0.03405 20 O 0.05987 -0.03123 -0.03836 21 O 0.00053 -0.08219 -0.07131 22 O -0.00135 0.02120 -0.04705 23 O -0.02424 -0.00230 -0.00355 24 O 0.01310 -0.02142 -0.00102 25 O -0.00500 0.04338 0.02620 26 O 0.03127 -0.01533 -0.02002 27 O -0.03451 0.02229 -0.01053 28 O 0.00019 0.00986 -0.34603 29 O 0.00197 -0.05707 0.37401 30 O -0.48665 -0.00070 -0.68384 31 O 0.48659 -0.00082 -0.68363 32 O -0.00485 0.03427 -0.02151 33 O 0.00019 0.05305 0.29429 34 O 0.01224 0.00665 -0.08550 35 O -0.01336 0.00866 -0.08946 36 O -0.01679 0.04484 -0.03831 37 O -0.00407 -0.02121 -0.04948 38 O -0.00046 0.01358 -0.00635 39 O -0.00787 0.01670 -0.00601 40 O -0.00845 0.00999 0.00805 41 O -0.00720 -0.01770 0.00856 42 O -0.00533 -0.00618 0.00127 43 O 0.00009 0.00437 1.60195 44 O 0.00019 -0.00128 1.65161 45 O 0.00009 0.00261 1.64016 46 Ru 0.00006 0.00314 1.68010 47 Ru -0.00038 0.01521 -2.51984 48 Ru -0.00087 -0.00960 0.31864 49 Ru -0.00017 -0.10563 -0.26449 50 Ru 0.00232 -0.00851 0.00571 51 Ru 0.00309 -0.00688 -0.01369 52 Ru -0.00105 0.02294 -0.01079 53 Ru -0.00512 -0.04361 0.01894 54 Ru 0.00018 -0.01973 1.67157 55 Ru -0.00109 0.00198 -2.46137 56 Ru -0.00327 -0.09421 0.45119 57 Ru -0.00002 0.05996 -0.42225 58 Ru 0.00131 -0.00175 -0.04539 59 Ru 0.00039 -0.00392 0.00272 60 Ru 0.00009 0.01422 1.65710 61 Ru -0.00018 -0.01681 -2.51123 62 Ru -0.00718 0.05224 0.36309 63 Ru 0.00076 0.06062 -0.29428 64 Ru -0.00242 -0.00647 0.02392 65 Ru 0.00059 0.02028 -0.03551 66 Ru -0.01306 0.02036 -0.07360 67 O -0.00525 -0.01960 0.15698 68 O -0.00530 -0.01103 0.02608 69 O -0.02316 0.03283 0.01261 70 Ni -0.00992 0.00843 0.02478 71 Ni -0.00857 -0.00014 0.04365 72 Ni -0.00627 0.03916 -0.01041 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196675 0.004373 20.153900 ( 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 -0.012197 0.038924 23.493481 ( 0.0000, 0.0000, 0.0000) 9 O 3.195995 -0.004435 22.809736 ( 0.0000, 0.0000, 0.0000) 10 O 1.232430 1.535192 21.451744 ( 0.0000, 0.0000, 0.0000) 11 O 5.162778 1.536303 21.448337 ( 0.0000, 0.0000, 0.0000) 12 O 4.433204 1.572093 24.750240 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195031 3.078193 20.170463 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009240 3.180954 23.336898 ( 0.0000, 0.0000, 0.0000) 22 O 3.195631 3.091696 22.576059 ( 0.0000, 0.0000, 0.0000) 23 O 1.246872 4.651591 21.361240 ( 0.0000, 0.0000, 0.0000) 24 O 5.142853 4.646782 21.350586 ( 0.0000, 0.0000, 0.0000) 25 O -0.018893 3.180046 25.775496 ( 0.0000, 0.0000, 0.0000) 26 O 4.394443 4.714471 24.696401 ( 0.0000, 0.0000, 0.0000) 27 O 1.983693 4.715468 24.690526 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.191809 6.219774 20.169974 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.012364 6.169262 23.236585 ( 0.0000, 0.0000, 0.0000) 37 O 3.194704 6.196227 22.622821 ( 0.0000, 0.0000, 0.0000) 38 O 1.244599 7.787773 21.426170 ( 0.0000, 0.0000, 0.0000) 39 O 5.147133 7.787787 21.421158 ( 0.0000, 0.0000, 0.0000) 40 O -0.004280 6.224232 25.709999 ( 0.0000, 0.0000, 0.0000) 41 O 4.430343 7.709926 24.671108 ( 0.0000, 0.0000, 0.0000) 42 O 1.945608 7.715543 24.669204 ( 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 -0.001729 -0.007876 21.470552 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196993 1.497502 21.467406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184379 -0.008988 24.876291 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.015026 1.745862 24.627234 ( 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 -0.001605 3.094048 21.406249 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195327 4.671736 21.416991 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001438 6.211891 21.405608 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196232 7.782834 21.470761 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189233 6.177370 25.066294 ( 0.0000, 0.0000, 0.0000) 67 O 3.184864 6.244638 26.734397 ( 0.0000, 0.0000, 0.0000) 68 O 3.188777 -0.097477 26.578335 ( 0.0000, 0.0000, 0.0000) 69 O 1.934211 1.570008 24.750946 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.009247 7.672388 24.562724 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.008978 4.763294 24.579598 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.186026 3.130017 24.507891 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:31:49 -1.56 +inf -513.273816 3 1 -1.4532 iter: 2 02:32:45 -2.46 -2.55 -513.262012 3 1 -1.4065 iter: 3 02:33:40 -2.98 -2.58 -513.290953 3 1 -1.3504 iter: 4 02:34:35 -3.56 -2.52 -513.164700 2 1 -1.4517 iter: 5 02:35:30 -3.84 -2.90 -513.150489 2 1 -1.4414 iter: 6 02:36:24 -4.28 -3.12 -513.150266 2 1 -1.4453 iter: 7 02:37:19 -4.60 -3.09 -513.149296 2 1 -1.4243 iter: 8 02:38:14 -5.07 -3.19 -513.147867 2 1 -1.4348 iter: 9 02:39:08 -5.05 -3.25 -513.148084 2 1 -1.4402 iter: 10 02:40:03 -5.31 -3.26 -513.147765 2 1 -1.4307 iter: 11 02:40:57 -5.34 -3.32 -513.147585 2 1 -1.4164 iter: 12 02:41:52 -5.32 -3.35 -513.151092 2 1 -1.3882 iter: 13 02:42:47 -4.80 -3.20 -513.146888 2 1 -1.4182 iter: 14 02:43:42 -5.08 -3.44 -513.146537 2 1 -1.4016 iter: 15 02:44:38 -5.07 -3.63 -513.146465 2 1 -1.3986 iter: 16 02:45:33 -5.27 -3.71 -513.146685 2 1 -1.3891 iter: 17 02:46:28 -5.81 -3.77 -513.146717 2 1 -1.3856 iter: 18 02:47:23 -6.00 -3.77 -513.147187 2 1 -1.3737 iter: 19 02:48:18 -6.16 -3.74 -513.146833 2 1 -1.3810 iter: 20 02:49:12 -6.39 -3.85 -513.146960 2 1 -1.3773 iter: 21 02:50:07 -6.44 -3.90 -513.146985 2 1 -1.3758 iter: 22 02:51:02 -6.54 -3.94 -513.147152 2 1 -1.3694 iter: 23 02:51:58 -6.91 -3.98 -513.147071 2 1 -1.3702 iter: 24 02:52:53 -6.90 -4.01 -513.147126 2 1 -1.3671 Converged after 24 iterations. Dipole moment: (-51.392472, -38.459263, -0.275157) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.371457) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009820) 1 O ( 0.000000, 0.000000, -0.028894) 2 O ( 0.000000, 0.000000, 0.019431) 3 O ( 0.000000, 0.000000, 0.019472) 4 O ( 0.000000, 0.000000, 0.032516) 5 O ( 0.000000, 0.000000, -0.004356) 6 O ( 0.000000, 0.000000, -0.000546) 7 O ( 0.000000, 0.000000, -0.000582) 8 O ( 0.000000, 0.000000, -0.003689) 9 O ( 0.000000, 0.000000, 0.014367) 10 O ( 0.000000, 0.000000, 0.006203) 11 O ( 0.000000, 0.000000, 0.006460) 12 O ( 0.000000, 0.000000, -0.008793) 13 O ( 0.000000, 0.000000, 0.006909) 14 O ( 0.000000, 0.000000, -0.025316) 15 O ( 0.000000, 0.000000, 0.017611) 16 O ( 0.000000, 0.000000, 0.017646) 17 O ( 0.000000, 0.000000, 0.009067) 18 O ( 0.000000, 0.000000, -0.001339) 19 O ( 0.000000, 0.000000, 0.001808) 20 O ( 0.000000, 0.000000, 0.001707) 21 O ( 0.000000, 0.000000, 0.001848) 22 O ( 0.000000, 0.000000, -0.045850) 23 O ( 0.000000, 0.000000, -0.000751) 24 O ( 0.000000, 0.000000, -0.000293) 25 O ( 0.000000, 0.000000, -0.009339) 26 O ( 0.000000, 0.000000, -0.036516) 27 O ( 0.000000, 0.000000, -0.036216) 28 O ( 0.000000, 0.000000, 0.012029) 29 O ( 0.000000, 0.000000, -0.027412) 30 O ( 0.000000, 0.000000, 0.020194) 31 O ( 0.000000, 0.000000, 0.020218) 32 O ( 0.000000, 0.000000, 0.009524) 33 O ( 0.000000, 0.000000, -0.001817) 34 O ( 0.000000, 0.000000, -0.000019) 35 O ( 0.000000, 0.000000, -0.000146) 36 O ( 0.000000, 0.000000, 0.113586) 37 O ( 0.000000, 0.000000, 0.018361) 38 O ( 0.000000, 0.000000, 0.000674) 39 O ( 0.000000, 0.000000, 0.000977) 40 O ( 0.000000, 0.000000, 0.048245) 41 O ( 0.000000, 0.000000, 0.007085) 42 O ( 0.000000, 0.000000, 0.007053) 43 O ( 0.000000, 0.000000, -0.167112) 44 O ( 0.000000, 0.000000, -0.157779) 45 O ( 0.000000, 0.000000, -0.156915) 46 Ru ( 0.000000, 0.000000, 0.289174) 47 Ru ( 0.000000, 0.000000, -0.652593) 48 Ru ( 0.000000, 0.000000, 0.049350) 49 Ru ( 0.000000, 0.000000, -0.012324) 50 Ru ( 0.000000, 0.000000, 0.049459) 51 Ru ( 0.000000, 0.000000, 0.244137) 52 Ru ( 0.000000, 0.000000, 0.011901) 53 Ru ( 0.000000, 0.000000, 0.143873) 54 Ru ( 0.000000, 0.000000, 0.238518) 55 Ru ( 0.000000, 0.000000, -0.599740) 56 Ru ( 0.000000, 0.000000, 0.072387) 57 Ru ( 0.000000, 0.000000, -0.022530) 58 Ru ( 0.000000, 0.000000, -0.063623) 59 Ru ( 0.000000, 0.000000, 0.083765) 60 Ru ( 0.000000, 0.000000, 0.273345) 61 Ru ( 0.000000, 0.000000, -0.655759) 62 Ru ( 0.000000, 0.000000, 0.093668) 63 Ru ( 0.000000, 0.000000, -0.047200) 64 Ru ( 0.000000, 0.000000, -0.031703) 65 Ru ( 0.000000, 0.000000, 0.169399) 66 Ru ( 0.000000, 0.000000, 0.010640) 67 O ( 0.000000, 0.000000, 0.022667) 68 O ( 0.000000, 0.000000, 0.003661) 69 O ( 0.000000, 0.000000, -0.008834) 70 Ni ( 0.000000, 0.000000, 0.615218) 71 Ni ( 0.000000, 0.000000, -0.114078) 72 Ni ( 0.000000, 0.000000, -1.102585) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.266478 Potential: -534.485800 External: +0.000000 XC: -383.617067 Entropy (-ST): -0.341791 Local: +23.860159 -------------------------- Free energy: -513.318021 Extrapolated: -513.147126 Dipole-layer corrected work functions: 5.631380, 6.466183 eV Spin contamination: 3.190767 electrons Fermi level: -6.04878 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10431 0.25074 -6.20293 0.31873 0 338 -6.04349 0.15786 -6.12113 0.26984 0 339 -6.00694 0.10073 -6.09439 0.23782 0 340 -5.95814 0.04676 -6.01996 0.11992 1 337 -6.07926 0.21595 -6.16296 0.30250 1 338 -6.04083 0.15344 -6.12992 0.27840 1 339 -5.97164 0.05871 -6.02585 0.12911 1 340 -5.91686 0.02224 -6.00120 0.09285 No gap Forces in eV/Ang: 0 O 0.00015 0.05489 -0.37352 1 O 0.00033 -0.01831 0.37226 2 O -0.49073 -0.00028 -0.68110 3 O 0.49084 -0.00038 -0.68081 4 O 0.00541 -0.04762 0.02493 5 O 0.00271 0.03836 0.60870 6 O 0.01351 -0.00006 -0.11608 7 O -0.01473 -0.00238 -0.12022 8 O 0.00639 0.01892 -0.08931 9 O -0.01715 -0.03966 -0.01821 10 O -0.00348 -0.06742 -0.05979 11 O -0.05066 -0.07890 -0.07436 12 O -0.00295 0.04936 -0.05415 13 O -0.00008 -0.06258 -0.34893 14 O 0.00202 0.06148 0.34955 15 O -0.47908 0.00228 -0.68426 16 O 0.47908 0.00242 -0.68406 17 O 0.00631 -0.00384 0.03243 18 O 0.01076 -0.12113 0.24603 19 O -0.06248 -0.02560 -0.02853 20 O 0.05960 -0.02877 -0.03500 21 O 0.00573 0.06724 0.00164 22 O 0.00443 -0.00200 -0.07724 23 O -0.00014 -0.03470 0.04462 24 O 0.00609 0.02570 0.10820 25 O 0.04326 0.03552 -0.07086 26 O -0.01587 -0.02015 -0.04684 27 O -0.04785 -0.07272 -0.03530 28 O 0.00036 0.00867 -0.34201 29 O 0.00377 -0.04104 0.37443 30 O -0.48522 -0.00045 -0.68214 31 O 0.48506 -0.00056 -0.68177 32 O 0.02539 0.02769 0.01627 33 O 0.00132 0.06218 0.21076 34 O 0.01321 0.00665 -0.08335 35 O -0.01532 0.01083 -0.08936 36 O -0.02314 0.00328 0.32881 37 O -0.00861 0.08912 0.15507 38 O 0.03693 0.02650 -0.00236 39 O -0.03707 0.03097 0.01638 40 O -0.00764 0.05992 0.11436 41 O -0.12595 0.17957 0.02455 42 O 0.08856 0.13886 -0.00187 43 O 0.00025 0.00092 1.60548 44 O 0.00014 -0.01522 1.63825 45 O -0.00017 0.02000 1.63058 46 Ru 0.00007 0.00515 1.68144 47 Ru -0.00053 0.02638 -2.52384 48 Ru -0.00171 0.01060 0.32552 49 Ru -0.00119 -0.08945 -0.25452 50 Ru 0.00373 -0.02170 0.12546 51 Ru 0.01718 -0.03052 -0.09049 52 Ru 0.00724 -0.05033 0.09337 53 Ru 0.01456 -0.10169 0.14883 54 Ru 0.00037 -0.01330 1.67805 55 Ru -0.00151 0.00170 -2.46324 56 Ru -0.00543 -0.12962 0.42312 57 Ru -0.00075 0.04642 -0.43899 58 Ru 0.01528 0.01666 -0.15697 59 Ru -0.00156 0.02124 -0.00374 60 Ru 0.00024 0.00616 1.66048 61 Ru -0.00009 -0.02712 -2.51528 62 Ru -0.01092 0.07134 0.33746 63 Ru -0.00005 0.05769 -0.31281 64 Ru -0.02378 -0.04145 -0.08986 65 Ru -0.00131 0.01557 -0.01179 66 Ru -0.00756 0.03806 0.13005 67 O 0.01969 0.07531 -0.19444 68 O 0.03806 0.01834 -0.11101 69 O 0.03895 0.05387 -0.07015 70 Ni -0.00645 0.04740 -0.01755 71 Ni -0.00065 -0.09406 -0.04043 72 Ni 0.00348 0.05346 0.03436 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196830 0.001000 20.153771 ( 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 -0.009594 0.037656 23.485299 ( 0.0000, 0.0000, 0.0000) 9 O 3.196094 -0.001814 22.799371 ( 0.0000, 0.0000, 0.0000) 10 O 1.231202 1.533453 21.444705 ( 0.0000, 0.0000, 0.0000) 11 O 5.162106 1.533874 21.441704 ( 0.0000, 0.0000, 0.0000) 12 O 4.436330 1.564262 24.745606 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195806 3.080659 20.171834 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007956 3.176725 23.336398 ( 0.0000, 0.0000, 0.0000) 22 O 3.195986 3.089307 22.572164 ( 0.0000, 0.0000, 0.0000) 23 O 1.247693 4.650858 21.366193 ( 0.0000, 0.0000, 0.0000) 24 O 5.143098 4.648765 21.358972 ( 0.0000, 0.0000, 0.0000) 25 O -0.013147 3.175626 25.773567 ( 0.0000, 0.0000, 0.0000) 26 O 4.396632 4.702163 24.686217 ( 0.0000, 0.0000, 0.0000) 27 O 1.985542 4.701140 24.681547 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193606 6.218832 20.170795 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009812 6.166993 23.248990 ( 0.0000, 0.0000, 0.0000) 37 O 3.195530 6.200851 22.634052 ( 0.0000, 0.0000, 0.0000) 38 O 1.245950 7.786359 21.426890 ( 0.0000, 0.0000, 0.0000) 39 O 5.146324 7.786389 21.423549 ( 0.0000, 0.0000, 0.0000) 40 O -0.003811 6.224384 25.709848 ( 0.0000, 0.0000, 0.0000) 41 O 4.430774 7.714713 24.660776 ( 0.0000, 0.0000, 0.0000) 42 O 1.949932 7.718416 24.658239 ( 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 -0.001773 -0.010347 21.471915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196732 1.498337 21.460683 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187593 -0.020338 24.875237 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011466 1.738545 24.629693 ( 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 -0.001711 3.093669 21.402841 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195706 4.674529 21.421326 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001522 6.209895 21.409657 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196344 7.780126 21.470124 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191636 6.166729 25.041330 ( 0.0000, 0.0000, 0.0000) 67 O 3.185933 6.250504 26.707491 ( 0.0000, 0.0000, 0.0000) 68 O 3.191935 -0.096231 26.575083 ( 0.0000, 0.0000, 0.0000) 69 O 1.935931 1.561306 24.746878 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.007026 7.675255 24.559687 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006643 4.755885 24.577621 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.188864 3.118288 24.507107 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:55:23 -1.88 +inf -514.008334 4 1 -0.6201 iter: 2 02:56:18 -2.20 -2.15 -521.935162 4 1 -1.5984 iter: 3 02:57:13 -2.48 -1.59 -513.422277 4 1 -0.8131 iter: 4 02:58:08 -3.44 -2.41 -513.209162 3 1 -1.1547 iter: 5 02:59:02 -3.91 -2.68 -513.157069 3 1 -1.3620 iter: 6 02:59:57 -3.87 -2.92 -513.174058 3 1 -1.4471 iter: 7 03:00:52 -4.31 -2.76 -513.129623 2 1 -1.4687 iter: 8 03:01:47 -3.92 -3.12 -513.103801 3 1 -1.6512 iter: 9 03:02:42 -4.05 -3.10 -513.134833 3 1 -1.6995 iter: 10 03:03:36 -4.13 -3.18 -513.145784 2 1 -1.7545 iter: 11 03:04:31 -4.08 -3.14 -513.160415 3 1 -1.8377 iter: 12 03:05:26 -3.74 -3.07 -513.166391 2 1 -1.8367 iter: 13 03:06:21 -4.51 -3.06 -513.163704 2 1 -1.7899 iter: 14 03:07:16 -4.24 -3.12 -513.176789 2 1 -1.8247 iter: 15 03:08:11 -4.66 -2.87 -513.154398 2 1 -1.7743 iter: 16 03:09:06 -4.76 -3.27 -513.152982 2 1 -1.7387 iter: 17 03:10:01 -5.21 -3.28 -513.151533 2 1 -1.7284 iter: 18 03:10:55 -5.42 -3.41 -513.151635 2 1 -1.6943 iter: 19 03:11:50 -5.17 -3.44 -513.152295 2 1 -1.6008 iter: 20 03:12:45 -5.86 -3.45 -513.151709 2 1 -1.6143 iter: 21 03:13:41 -5.65 -3.54 -513.152167 2 1 -1.5881 iter: 22 03:14:36 -5.52 -3.53 -513.151688 2 1 -1.5919 iter: 23 03:15:32 -5.46 -3.64 -513.152128 2 1 -1.5617 iter: 24 03:16:27 -5.66 -3.58 -513.151128 2 1 -1.5973 iter: 25 03:17:21 -5.95 -3.80 -513.151358 2 1 -1.5640 iter: 26 03:18:16 -6.03 -3.77 -513.151358 2 1 -1.5474 iter: 27 03:19:10 -5.75 -3.80 -513.152037 2 1 -1.4583 iter: 28 03:20:05 -5.56 -3.77 -513.152302 2 1 -1.3887 iter: 29 03:21:01 -5.68 -3.80 -513.152612 2 1 -1.3541 iter: 30 03:21:56 -5.76 -3.77 -513.152551 2 1 -1.3283 iter: 31 03:22:51 -6.30 -3.75 -513.152474 2 1 -1.3327 iter: 32 03:23:45 -6.43 -3.83 -513.152401 2 1 -1.3270 iter: 33 03:24:39 -6.25 -3.86 -513.152504 2 1 -1.3242 iter: 34 03:25:34 -6.26 -3.93 -513.152480 2 1 -1.3265 iter: 35 03:26:29 -6.43 -3.96 -513.152718 2 1 -1.3237 iter: 36 03:27:24 -6.53 -3.98 -513.152531 2 1 -1.3270 iter: 37 03:28:19 -6.56 -4.09 -513.152565 2 1 -1.3279 Converged after 37 iterations. Dipole moment: (-52.397315, -37.608527, -0.275095) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.327738) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010198) 1 O ( 0.000000, 0.000000, -0.028983) 2 O ( 0.000000, 0.000000, 0.019798) 3 O ( 0.000000, 0.000000, 0.019833) 4 O ( 0.000000, 0.000000, 0.030608) 5 O ( 0.000000, 0.000000, -0.004435) 6 O ( 0.000000, 0.000000, -0.000539) 7 O ( 0.000000, 0.000000, -0.000555) 8 O ( 0.000000, 0.000000, -0.004613) 9 O ( 0.000000, 0.000000, 0.014296) 10 O ( 0.000000, 0.000000, 0.005800) 11 O ( 0.000000, 0.000000, 0.006007) 12 O ( 0.000000, 0.000000, -0.008168) 13 O ( 0.000000, 0.000000, 0.007497) 14 O ( 0.000000, 0.000000, -0.025297) 15 O ( 0.000000, 0.000000, 0.018129) 16 O ( 0.000000, 0.000000, 0.018156) 17 O ( 0.000000, 0.000000, 0.009397) 18 O ( 0.000000, 0.000000, -0.001506) 19 O ( 0.000000, 0.000000, 0.001627) 20 O ( 0.000000, 0.000000, 0.001549) 21 O ( 0.000000, 0.000000, 0.002432) 22 O ( 0.000000, 0.000000, -0.043116) 23 O ( 0.000000, 0.000000, -0.000978) 24 O ( 0.000000, 0.000000, -0.000669) 25 O ( 0.000000, 0.000000, -0.008857) 26 O ( 0.000000, 0.000000, -0.036408) 27 O ( 0.000000, 0.000000, -0.036232) 28 O ( 0.000000, 0.000000, 0.012126) 29 O ( 0.000000, 0.000000, -0.027205) 30 O ( 0.000000, 0.000000, 0.020393) 31 O ( 0.000000, 0.000000, 0.020413) 32 O ( 0.000000, 0.000000, 0.009821) 33 O ( 0.000000, 0.000000, -0.002108) 34 O ( 0.000000, 0.000000, -0.000098) 35 O ( 0.000000, 0.000000, -0.000189) 36 O ( 0.000000, 0.000000, 0.115954) 37 O ( 0.000000, 0.000000, 0.015799) 38 O ( 0.000000, 0.000000, 0.000027) 39 O ( 0.000000, 0.000000, 0.000221) 40 O ( 0.000000, 0.000000, 0.052692) 41 O ( 0.000000, 0.000000, 0.007587) 42 O ( 0.000000, 0.000000, 0.007565) 43 O ( 0.000000, 0.000000, -0.166824) 44 O ( 0.000000, 0.000000, -0.157172) 45 O ( 0.000000, 0.000000, -0.156244) 46 Ru ( 0.000000, 0.000000, 0.289610) 47 Ru ( 0.000000, 0.000000, -0.650645) 48 Ru ( 0.000000, 0.000000, 0.048519) 49 Ru ( 0.000000, 0.000000, -0.008935) 50 Ru ( 0.000000, 0.000000, 0.035364) 51 Ru ( 0.000000, 0.000000, 0.252164) 52 Ru ( 0.000000, 0.000000, 0.015886) 53 Ru ( 0.000000, 0.000000, 0.148457) 54 Ru ( 0.000000, 0.000000, 0.244691) 55 Ru ( 0.000000, 0.000000, -0.595375) 56 Ru ( 0.000000, 0.000000, 0.068756) 57 Ru ( 0.000000, 0.000000, -0.022513) 58 Ru ( 0.000000, 0.000000, -0.065199) 59 Ru ( 0.000000, 0.000000, 0.084911) 60 Ru ( 0.000000, 0.000000, 0.275263) 61 Ru ( 0.000000, 0.000000, -0.654449) 62 Ru ( 0.000000, 0.000000, 0.092989) 63 Ru ( 0.000000, 0.000000, -0.048070) 64 Ru ( 0.000000, 0.000000, -0.027260) 65 Ru ( 0.000000, 0.000000, 0.155456) 66 Ru ( 0.000000, 0.000000, 0.012337) 67 O ( 0.000000, 0.000000, 0.024252) 68 O ( 0.000000, 0.000000, 0.005325) 69 O ( 0.000000, 0.000000, -0.008088) 70 Ni ( 0.000000, 0.000000, 0.622074) 71 Ni ( 0.000000, 0.000000, -0.114452) 72 Ni ( 0.000000, 0.000000, -1.091292) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.213328 Potential: -534.370937 External: +0.000000 XC: -383.681451 Entropy (-ST): -0.342730 Local: +23.857860 -------------------------- Free energy: -513.323930 Extrapolated: -513.152565 Dipole-layer corrected work functions: 5.630662, 6.465276 eV Spin contamination: 3.207554 electrons Fermi level: -6.04797 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10473 0.25227 -6.20289 0.31894 0 338 -6.04538 0.16235 -6.12200 0.27155 0 339 -6.00780 0.10309 -6.09278 0.23672 0 340 -5.95666 0.04623 -6.01784 0.11792 1 337 -6.07925 0.21717 -6.16183 0.30232 1 338 -6.04084 0.15480 -6.12652 0.27598 1 339 -5.97221 0.06005 -6.02307 0.12600 1 340 -5.91635 0.02236 -5.99916 0.09121 No gap Forces in eV/Ang: 0 O 0.00004 0.05099 -0.37245 1 O 0.00029 -0.01423 0.36813 2 O -0.48577 0.00189 -0.68219 3 O 0.48580 0.00185 -0.68201 4 O 0.00231 -0.01507 0.00161 5 O 0.00088 0.01839 0.61017 6 O 0.00718 -0.00129 -0.10856 7 O -0.00808 -0.00243 -0.11103 8 O -0.00140 0.01961 0.02249 9 O -0.00842 -0.02532 0.01191 10 O 0.00965 -0.02278 -0.03262 11 O -0.01444 -0.02186 -0.03571 12 O 0.00897 0.01184 -0.00676 13 O 0.00003 -0.06072 -0.34387 14 O 0.00130 0.06270 0.34521 15 O -0.47571 0.00153 -0.68416 16 O 0.47574 0.00161 -0.68409 17 O 0.00247 0.00776 -0.02167 18 O 0.00499 -0.09760 0.21430 19 O -0.05849 -0.02805 -0.02980 20 O 0.05699 -0.03005 -0.03457 21 O 0.00219 -0.03247 -0.01487 22 O -0.00113 0.01349 -0.03323 23 O -0.01172 -0.00380 0.01160 24 O 0.00624 -0.00284 0.03371 25 O 0.01050 0.00958 0.01196 26 O 0.00451 -0.03946 -0.02192 27 O -0.01228 -0.02320 -0.00739 28 O 0.00026 0.01013 -0.34162 29 O 0.00248 -0.04587 0.37429 30 O -0.48095 -0.00203 -0.68354 31 O 0.48086 -0.00215 -0.68331 32 O 0.00499 0.02240 -0.00268 33 O 0.00016 0.05224 0.26688 34 O 0.01579 0.00732 -0.08448 35 O -0.01697 0.00987 -0.08880 36 O -0.01869 0.01621 0.06098 37 O -0.00422 0.02146 0.02862 38 O 0.00594 0.00780 -0.00141 39 O -0.00976 0.01114 0.00590 40 O -0.00989 0.01612 0.01299 41 O -0.01710 0.01805 -0.00377 42 O 0.00924 0.02219 -0.01271 43 O 0.00015 0.00088 1.60432 44 O 0.00018 -0.00894 1.64980 45 O 0.00005 0.01406 1.63965 46 Ru 0.00005 0.00324 1.68112 47 Ru -0.00040 0.00264 -2.52562 48 Ru -0.00116 -0.00334 0.31841 49 Ru -0.00051 -0.10090 -0.26570 50 Ru 0.00127 -0.00983 0.02816 51 Ru 0.00214 -0.01679 -0.02731 52 Ru -0.00308 0.03901 -0.00634 53 Ru -0.00611 -0.02185 0.03654 54 Ru 0.00024 -0.01677 1.67034 55 Ru -0.00114 0.00539 -2.46491 56 Ru -0.00415 -0.10549 0.44283 57 Ru -0.00026 0.05313 -0.42976 58 Ru -0.00078 0.00206 -0.05236 59 Ru -0.00152 0.01657 0.01017 60 Ru 0.00014 0.01123 1.65803 61 Ru -0.00014 -0.00725 -2.51810 62 Ru -0.00884 0.06047 0.35614 63 Ru 0.00049 0.06268 -0.30255 64 Ru -0.00431 -0.00190 0.02706 65 Ru -0.00050 -0.00355 -0.01911 66 Ru -0.00923 0.03711 0.01624 67 O -0.00947 -0.00031 0.04790 68 O 0.00548 0.00966 0.02198 69 O 0.01658 0.02998 -0.00918 70 Ni -0.00757 0.00985 0.00358 71 Ni -0.00660 -0.01523 0.01534 72 Ni -0.00087 0.03362 0.00013 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196876 0.000668 20.153802 ( 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 -0.009486 0.037824 23.485454 ( 0.0000, 0.0000, 0.0000) 9 O 3.195950 -0.001971 22.799102 ( 0.0000, 0.0000, 0.0000) 10 O 1.231395 1.533019 21.443878 ( 0.0000, 0.0000, 0.0000) 11 O 5.161856 1.533449 21.440894 ( 0.0000, 0.0000, 0.0000) 12 O 4.436477 1.564102 24.745145 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195870 3.080870 20.171428 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007792 3.175849 23.336309 ( 0.0000, 0.0000, 0.0000) 22 O 3.195968 3.089469 22.571171 ( 0.0000, 0.0000, 0.0000) 23 O 1.247569 4.650730 21.366620 ( 0.0000, 0.0000, 0.0000) 24 O 5.143165 4.648686 21.359863 ( 0.0000, 0.0000, 0.0000) 25 O -0.012718 3.175223 25.773921 ( 0.0000, 0.0000, 0.0000) 26 O 4.396807 4.701200 24.685435 ( 0.0000, 0.0000, 0.0000) 27 O 1.985374 4.700467 24.681031 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193736 6.219303 20.170827 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009979 6.167334 23.250040 ( 0.0000, 0.0000, 0.0000) 37 O 3.195456 6.201192 22.634923 ( 0.0000, 0.0000, 0.0000) 38 O 1.246069 7.786393 21.426854 ( 0.0000, 0.0000, 0.0000) 39 O 5.146167 7.786485 21.423691 ( 0.0000, 0.0000, 0.0000) 40 O -0.003960 6.224516 25.709942 ( 0.0000, 0.0000, 0.0000) 41 O 4.430634 7.715266 24.660265 ( 0.0000, 0.0000, 0.0000) 42 O 1.950131 7.718987 24.657546 ( 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 -0.001751 -0.010493 21.472232 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196770 1.498253 21.460125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187588 -0.019586 24.875223 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011475 1.738032 24.630586 ( 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 -0.001718 3.093359 21.402396 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195669 4.675098 21.421249 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001584 6.209903 21.410053 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196328 7.779833 21.470045 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191569 6.167063 25.040956 ( 0.0000, 0.0000, 0.0000) 67 O 3.185751 6.250778 26.706991 ( 0.0000, 0.0000, 0.0000) 68 O 3.192128 -0.096163 26.575295 ( 0.0000, 0.0000, 0.0000) 69 O 1.936366 1.561401 24.746425 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.007084 7.675564 24.560020 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.006701 4.755450 24.577743 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.188908 3.118601 24.506872 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:30:49 -4.02 +inf -513.234156 2 1 -1.2614 iter: 2 03:31:44 -3.50 -2.69 -513.684354 3 1 -0.7401 iter: 3 03:32:38 -3.79 -2.24 -513.162264 3 1 -1.3020 iter: 4 03:33:33 -4.09 -3.13 -513.154143 2 1 -1.3142 iter: 5 03:34:28 -4.83 -3.79 -513.153952 2 1 -1.3166 iter: 6 03:35:23 -5.20 -3.86 -513.153831 2 1 -1.3210 iter: 7 03:36:18 -5.68 -3.93 -513.153802 2 1 -1.3314 iter: 8 03:37:13 -5.81 -3.67 -513.153591 2 1 -1.3251 iter: 9 03:38:09 -6.41 -4.12 -513.153523 2 1 -1.3266 Converged after 9 iterations. Dipole moment: (-52.413712, -37.624452, -0.273647) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.324329) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010277) 1 O ( 0.000000, 0.000000, -0.028765) 2 O ( 0.000000, 0.000000, 0.019864) 3 O ( 0.000000, 0.000000, 0.019900) 4 O ( 0.000000, 0.000000, 0.030245) 5 O ( 0.000000, 0.000000, -0.004611) 6 O ( 0.000000, 0.000000, -0.000473) 7 O ( 0.000000, 0.000000, -0.000492) 8 O ( 0.000000, 0.000000, -0.004735) 9 O ( 0.000000, 0.000000, 0.014250) 10 O ( 0.000000, 0.000000, 0.005865) 11 O ( 0.000000, 0.000000, 0.006084) 12 O ( 0.000000, 0.000000, -0.008167) 13 O ( 0.000000, 0.000000, 0.007612) 14 O ( 0.000000, 0.000000, -0.025097) 15 O ( 0.000000, 0.000000, 0.018190) 16 O ( 0.000000, 0.000000, 0.018215) 17 O ( 0.000000, 0.000000, 0.009268) 18 O ( 0.000000, 0.000000, -0.001769) 19 O ( 0.000000, 0.000000, 0.001669) 20 O ( 0.000000, 0.000000, 0.001588) 21 O ( 0.000000, 0.000000, 0.002701) 22 O ( 0.000000, 0.000000, -0.042766) 23 O ( 0.000000, 0.000000, -0.000997) 24 O ( 0.000000, 0.000000, -0.000670) 25 O ( 0.000000, 0.000000, -0.008323) 26 O ( 0.000000, 0.000000, -0.036286) 27 O ( 0.000000, 0.000000, -0.036113) 28 O ( 0.000000, 0.000000, 0.012242) 29 O ( 0.000000, 0.000000, -0.026930) 30 O ( 0.000000, 0.000000, 0.020461) 31 O ( 0.000000, 0.000000, 0.020481) 32 O ( 0.000000, 0.000000, 0.009655) 33 O ( 0.000000, 0.000000, -0.002314) 34 O ( 0.000000, 0.000000, -0.000017) 35 O ( 0.000000, 0.000000, -0.000110) 36 O ( 0.000000, 0.000000, 0.116750) 37 O ( 0.000000, 0.000000, 0.015803) 38 O ( 0.000000, 0.000000, -0.000072) 39 O ( 0.000000, 0.000000, 0.000137) 40 O ( 0.000000, 0.000000, 0.051911) 41 O ( 0.000000, 0.000000, 0.007662) 42 O ( 0.000000, 0.000000, 0.007632) 43 O ( 0.000000, 0.000000, -0.167505) 44 O ( 0.000000, 0.000000, -0.157897) 45 O ( 0.000000, 0.000000, -0.157005) 46 Ru ( 0.000000, 0.000000, 0.293834) 47 Ru ( 0.000000, 0.000000, -0.656400) 48 Ru ( 0.000000, 0.000000, 0.050293) 49 Ru ( 0.000000, 0.000000, -0.010287) 50 Ru ( 0.000000, 0.000000, 0.035262) 51 Ru ( 0.000000, 0.000000, 0.250253) 52 Ru ( 0.000000, 0.000000, 0.016007) 53 Ru ( 0.000000, 0.000000, 0.148697) 54 Ru ( 0.000000, 0.000000, 0.248640) 55 Ru ( 0.000000, 0.000000, -0.598734) 56 Ru ( 0.000000, 0.000000, 0.070124) 57 Ru ( 0.000000, 0.000000, -0.024885) 58 Ru ( 0.000000, 0.000000, -0.063674) 59 Ru ( 0.000000, 0.000000, 0.085938) 60 Ru ( 0.000000, 0.000000, 0.279323) 61 Ru ( 0.000000, 0.000000, -0.657625) 62 Ru ( 0.000000, 0.000000, 0.094129) 63 Ru ( 0.000000, 0.000000, -0.050183) 64 Ru ( 0.000000, 0.000000, -0.022090) 65 Ru ( 0.000000, 0.000000, 0.151880) 66 Ru ( 0.000000, 0.000000, 0.012348) 67 O ( 0.000000, 0.000000, 0.024112) 68 O ( 0.000000, 0.000000, 0.005163) 69 O ( 0.000000, 0.000000, -0.008118) 70 Ni ( 0.000000, 0.000000, 0.622668) 71 Ni ( 0.000000, 0.000000, -0.114896) 72 Ni ( 0.000000, 0.000000, -1.087520) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.439409 Potential: -534.607385 External: +0.000000 XC: -383.682258 Entropy (-ST): -0.341900 Local: +23.867661 -------------------------- Free energy: -513.324472 Extrapolated: -513.153523 Dipole-layer corrected work functions: 5.632632, 6.462854 eV Spin contamination: 3.223525 electrons Fermi level: -6.04774 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10427 0.25199 -6.20086 0.31844 0 338 -6.04533 0.16265 -6.12084 0.27061 0 339 -6.00713 0.10246 -6.09274 0.23699 0 340 -5.95577 0.04571 -6.01752 0.11778 1 337 -6.07933 0.21763 -6.16138 0.30220 1 338 -6.04089 0.15526 -6.12647 0.27614 1 339 -5.97173 0.05981 -6.02294 0.12616 1 340 -5.91547 0.02209 -5.99883 0.09108 No gap Forces in eV/Ang: 0 O -0.00005 0.05121 -0.37545 1 O 0.00030 -0.01451 0.37105 2 O -0.49079 0.00102 -0.68067 3 O 0.49082 0.00097 -0.68045 4 O 0.00307 -0.01925 0.00697 5 O 0.00076 0.01640 0.59806 6 O 0.00620 -0.00117 -0.11172 7 O -0.00713 -0.00244 -0.11417 8 O 0.00198 0.02866 0.01623 9 O -0.01052 -0.02944 0.00475 10 O 0.01296 -0.03019 -0.05271 11 O -0.02317 -0.03015 -0.05385 12 O 0.00671 0.00992 -0.01606 13 O -0.00005 -0.06115 -0.34996 14 O 0.00133 0.06323 0.34747 15 O -0.48022 0.00200 -0.68220 16 O 0.48023 0.00209 -0.68215 17 O 0.00387 0.00449 -0.04057 18 O 0.00488 -0.09817 0.22219 19 O -0.05912 -0.02767 -0.03423 20 O 0.05744 -0.02971 -0.03875 21 O 0.00652 -0.04240 -0.01827 22 O -0.00114 0.01800 -0.06033 23 O -0.01649 -0.00458 0.01960 24 O 0.01044 0.00334 0.04800 25 O 0.01975 0.01362 0.00906 26 O 0.01154 -0.08008 -0.03890 27 O -0.02256 -0.05045 -0.02041 28 O 0.00025 0.00942 -0.34563 29 O 0.00243 -0.04588 0.37662 30 O -0.48445 -0.00151 -0.68241 31 O 0.48437 -0.00162 -0.68218 32 O 0.00803 0.03612 0.00617 33 O -0.00044 0.05359 0.26626 34 O 0.01422 0.00704 -0.08875 35 O -0.01553 0.00974 -0.09294 36 O -0.01989 0.03386 0.09548 37 O -0.00558 0.02610 0.06240 38 O 0.01112 0.01291 -0.00199 39 O -0.01584 0.01562 0.00871 40 O -0.01110 0.02962 0.04752 41 O -0.02988 0.03646 -0.00479 42 O 0.02396 0.03716 -0.01419 43 O 0.00013 0.00041 1.59210 44 O 0.00014 -0.00901 1.63413 45 O 0.00001 0.01461 1.62489 46 Ru 0.00002 0.00431 1.67737 47 Ru -0.00039 0.00170 -2.52270 48 Ru -0.00098 -0.00567 0.31008 49 Ru -0.00053 -0.10195 -0.26423 50 Ru 0.00124 -0.00755 0.03397 51 Ru 0.00304 -0.01047 -0.02047 52 Ru 0.00157 0.00452 -0.02560 53 Ru -0.00330 -0.01615 0.01231 54 Ru 0.00024 -0.01600 1.67079 55 Ru -0.00107 0.00831 -2.46345 56 Ru -0.00383 -0.10659 0.43301 57 Ru -0.00001 0.05625 -0.43081 58 Ru 0.00282 0.01635 -0.04712 59 Ru 0.00078 -0.02703 0.01441 60 Ru 0.00013 0.00952 1.65597 61 Ru -0.00015 -0.00943 -2.51558 62 Ru -0.00779 0.06382 0.34406 63 Ru 0.00050 0.05987 -0.30040 64 Ru -0.00595 -0.01322 0.00159 65 Ru 0.00012 0.03388 -0.02049 66 Ru -0.00933 0.02855 -0.00916 67 O -0.01222 0.00310 0.02735 68 O 0.01004 0.00092 0.02472 69 O 0.03326 0.03434 -0.01777 70 Ni -0.00761 0.01947 0.00129 71 Ni -0.00423 -0.02266 0.00827 72 Ni -0.00167 0.03391 -0.00856 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197389 -0.001443 20.154540 ( 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 -0.010034 0.040607 23.491198 ( 0.0000, 0.0000, 0.0000) 9 O 3.193922 -0.006009 22.802559 ( 0.0000, 0.0000, 0.0000) 10 O 1.234588 1.528837 21.438101 ( 0.0000, 0.0000, 0.0000) 11 O 5.158930 1.529819 21.434893 ( 0.0000, 0.0000, 0.0000) 12 O 4.435246 1.568484 24.741966 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196118 3.082230 20.165277 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006657 3.167162 23.336318 ( 0.0000, 0.0000, 0.0000) 22 O 3.195499 3.093404 22.561298 ( 0.0000, 0.0000, 0.0000) 23 O 1.245578 4.649310 21.368694 ( 0.0000, 0.0000, 0.0000) 24 O 5.143722 4.646348 21.365757 ( 0.0000, 0.0000, 0.0000) 25 O -0.011369 3.171997 25.779538 ( 0.0000, 0.0000, 0.0000) 26 O 4.397042 4.698128 24.682314 ( 0.0000, 0.0000, 0.0000) 27 O 1.981487 4.702170 24.680372 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194304 6.226299 20.171002 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.014217 6.173799 23.257617 ( 0.0000, 0.0000, 0.0000) 37 O 3.193785 6.203286 22.639043 ( 0.0000, 0.0000, 0.0000) 38 O 1.246767 7.787656 21.425336 ( 0.0000, 0.0000, 0.0000) 39 O 5.144583 7.788553 21.423273 ( 0.0000, 0.0000, 0.0000) 40 O -0.006268 6.226603 25.712577 ( 0.0000, 0.0000, 0.0000) 41 O 4.427101 7.720125 24.661233 ( 0.0000, 0.0000, 0.0000) 42 O 1.950418 7.725294 24.656544 ( 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 -0.001388 -0.010828 21.475477 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197604 1.496718 21.457145 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185301 -0.001987 24.875884 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.014051 1.734438 24.641182 ( 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 -0.001535 3.090048 21.398118 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194952 4.680184 21.417793 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002510 6.210714 21.411739 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196056 7.778754 21.469139 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188783 6.179568 25.053954 ( 0.0000, 0.0000, 0.0000) 67 O 3.182789 6.249623 26.718648 ( 0.0000, 0.0000, 0.0000) 68 O 3.192568 -0.096148 26.579279 ( 0.0000, 0.0000, 0.0000) 69 O 1.941820 1.569868 24.742869 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.009524 7.678443 24.565992 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.009255 4.754313 24.580386 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.187364 3.132581 24.507227 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:40:38 -2.02 +inf -513.193938 3 1 -1.2564 iter: 2 03:41:32 -2.89 -2.73 -513.160017 3 1 -1.2927 iter: 3 03:42:27 -3.54 -3.07 -513.175035 3 1 -1.2539 iter: 4 03:43:22 -4.03 -2.91 -513.153793 2 1 -1.2832 iter: 5 03:44:18 -4.34 -3.25 -513.151433 2 1 -1.2954 iter: 6 03:45:13 -4.76 -3.35 -513.151367 2 1 -1.3047 iter: 7 03:46:08 -5.18 -3.38 -513.153356 2 1 -1.3015 iter: 8 03:47:02 -5.28 -3.29 -513.151307 2 1 -1.3132 iter: 9 03:47:57 -5.31 -3.38 -513.150969 2 1 -1.3115 iter: 10 03:48:50 -5.39 -3.51 -513.150847 2 1 -1.3109 iter: 11 03:49:45 -5.18 -3.57 -513.152214 2 1 -1.2979 iter: 12 03:50:42 -5.55 -3.49 -513.150692 2 1 -1.3120 iter: 13 03:51:37 -5.51 -3.60 -513.150724 2 1 -1.3041 iter: 14 03:52:32 -5.41 -3.80 -513.150689 2 1 -1.3041 iter: 15 03:53:26 -5.70 -3.86 -513.150762 2 1 -1.3027 iter: 16 03:54:21 -5.90 -3.89 -513.150751 2 1 -1.3106 iter: 17 03:55:16 -5.94 -3.64 -513.150578 2 1 -1.3034 iter: 18 03:56:11 -6.43 -4.03 -513.150527 2 1 -1.3029 Converged after 18 iterations. Dipole moment: (-51.886739, -38.350249, -0.273661) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.303935) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010599) 1 O ( 0.000000, 0.000000, -0.028461) 2 O ( 0.000000, 0.000000, 0.020178) 3 O ( 0.000000, 0.000000, 0.020236) 4 O ( 0.000000, 0.000000, 0.029937) 5 O ( 0.000000, 0.000000, -0.005045) 6 O ( 0.000000, 0.000000, -0.000394) 7 O ( 0.000000, 0.000000, -0.000465) 8 O ( 0.000000, 0.000000, -0.004201) 9 O ( 0.000000, 0.000000, 0.014437) 10 O ( 0.000000, 0.000000, 0.006033) 11 O ( 0.000000, 0.000000, 0.006362) 12 O ( 0.000000, 0.000000, -0.008619) 13 O ( 0.000000, 0.000000, 0.008131) 14 O ( 0.000000, 0.000000, -0.025152) 15 O ( 0.000000, 0.000000, 0.018486) 16 O ( 0.000000, 0.000000, 0.018520) 17 O ( 0.000000, 0.000000, 0.009056) 18 O ( 0.000000, 0.000000, -0.001998) 19 O ( 0.000000, 0.000000, 0.001743) 20 O ( 0.000000, 0.000000, 0.001619) 21 O ( 0.000000, 0.000000, 0.003152) 22 O ( 0.000000, 0.000000, -0.040688) 23 O ( 0.000000, 0.000000, -0.001082) 24 O ( 0.000000, 0.000000, -0.000489) 25 O ( 0.000000, 0.000000, -0.013256) 26 O ( 0.000000, 0.000000, -0.035120) 27 O ( 0.000000, 0.000000, -0.034845) 28 O ( 0.000000, 0.000000, 0.012541) 29 O ( 0.000000, 0.000000, -0.026953) 30 O ( 0.000000, 0.000000, 0.020916) 31 O ( 0.000000, 0.000000, 0.020956) 32 O ( 0.000000, 0.000000, 0.009332) 33 O ( 0.000000, 0.000000, -0.002592) 34 O ( 0.000000, 0.000000, -0.000044) 35 O ( 0.000000, 0.000000, -0.000184) 36 O ( 0.000000, 0.000000, 0.119165) 37 O ( 0.000000, 0.000000, 0.016437) 38 O ( 0.000000, 0.000000, -0.000125) 39 O ( 0.000000, 0.000000, 0.000241) 40 O ( 0.000000, 0.000000, 0.055154) 41 O ( 0.000000, 0.000000, 0.007598) 42 O ( 0.000000, 0.000000, 0.007444) 43 O ( 0.000000, 0.000000, -0.167736) 44 O ( 0.000000, 0.000000, -0.158016) 45 O ( 0.000000, 0.000000, -0.157369) 46 Ru ( 0.000000, 0.000000, 0.298178) 47 Ru ( 0.000000, 0.000000, -0.656685) 48 Ru ( 0.000000, 0.000000, 0.050786) 49 Ru ( 0.000000, 0.000000, -0.013500) 50 Ru ( 0.000000, 0.000000, 0.031983) 51 Ru ( 0.000000, 0.000000, 0.254205) 52 Ru ( 0.000000, 0.000000, 0.016611) 53 Ru ( 0.000000, 0.000000, 0.123741) 54 Ru ( 0.000000, 0.000000, 0.254422) 55 Ru ( 0.000000, 0.000000, -0.601144) 56 Ru ( 0.000000, 0.000000, 0.070418) 57 Ru ( 0.000000, 0.000000, -0.027320) 58 Ru ( 0.000000, 0.000000, -0.052357) 59 Ru ( 0.000000, 0.000000, 0.089350) 60 Ru ( 0.000000, 0.000000, 0.283897) 61 Ru ( 0.000000, 0.000000, -0.657541) 62 Ru ( 0.000000, 0.000000, 0.092541) 63 Ru ( 0.000000, 0.000000, -0.050977) 64 Ru ( 0.000000, 0.000000, -0.023958) 65 Ru ( 0.000000, 0.000000, 0.155039) 66 Ru ( 0.000000, 0.000000, 0.009953) 67 O ( 0.000000, 0.000000, 0.022498) 68 O ( 0.000000, 0.000000, 0.004708) 69 O ( 0.000000, 0.000000, -0.009213) 70 Ni ( 0.000000, 0.000000, 0.631140) 71 Ni ( 0.000000, 0.000000, -0.115769) 72 Ni ( 0.000000, 0.000000, -1.076675) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +379.412169 Potential: -532.953631 External: +0.000000 XC: -383.305882 Entropy (-ST): -0.340596 Local: +23.867115 -------------------------- Free energy: -513.320825 Extrapolated: -513.150527 Dipole-layer corrected work functions: 5.631875, 6.462140 eV Spin contamination: 3.236162 electrons Fermi level: -6.04701 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10453 0.25320 -6.19863 0.31801 0 338 -6.04623 0.16538 -6.11950 0.26999 0 339 -6.00672 0.10293 -6.09065 0.23511 0 340 -5.95418 0.04503 -6.01637 0.11715 1 337 -6.07985 0.21951 -6.16051 0.30212 1 338 -6.04261 0.15935 -6.12529 0.27572 1 339 -5.97030 0.05913 -6.02094 0.12417 1 340 -5.91270 0.02127 -5.99735 0.09010 No gap Forces in eV/Ang: 0 O 0.00022 0.04756 -0.37394 1 O 0.00005 -0.01171 0.36722 2 O -0.49001 0.00194 -0.68107 3 O 0.49006 0.00185 -0.68088 4 O -0.00577 -0.01010 -0.04176 5 O 0.00135 0.00745 0.61401 6 O 0.00448 -0.00823 -0.11581 7 O -0.00565 -0.01039 -0.11701 8 O -0.00346 -0.02059 -0.01394 9 O 0.00739 0.02421 -0.06429 10 O -0.06475 0.03384 0.02261 11 O 0.06490 0.01719 0.02487 12 O -0.07195 0.11562 0.03408 13 O 0.00008 -0.06394 -0.34451 14 O 0.00104 0.06222 0.34831 15 O -0.47964 0.00136 -0.68301 16 O 0.47929 0.00144 -0.68309 17 O 0.00376 0.01602 0.09414 18 O 0.00315 -0.08893 0.18265 19 O -0.06053 -0.01621 -0.02375 20 O 0.06014 -0.01791 -0.02880 21 O -0.00682 0.05777 -0.00806 22 O -0.00052 -0.04722 0.13266 23 O -0.01360 0.05118 -0.02133 24 O 0.01706 0.06461 -0.05649 25 O 0.01158 0.06048 0.01368 26 O -0.10693 0.28249 0.10515 27 O 0.04495 0.20604 0.08416 28 O 0.00037 0.01374 -0.34503 29 O 0.00228 -0.04710 0.37271 30 O -0.48515 -0.00209 -0.68263 31 O 0.48514 -0.00218 -0.68258 32 O 0.00922 -0.08447 -0.03341 33 O -0.00674 0.04400 0.30176 34 O 0.01835 0.01014 -0.09430 35 O -0.01878 0.01332 -0.09707 36 O 0.02019 -0.05504 -0.13117 37 O 0.00016 -0.03419 -0.08768 38 O -0.03384 -0.02954 0.03433 39 O 0.03226 -0.02707 0.02534 40 O -0.00918 -0.05298 0.03205 41 O -0.04065 0.06615 0.05857 42 O -0.01654 0.04972 0.06584 43 O 0.00019 0.00031 1.59619 44 O 0.00009 -0.01091 1.64110 45 O 0.00003 0.01608 1.63039 46 Ru -0.00010 0.00492 1.67792 47 Ru -0.00029 0.00280 -2.52363 48 Ru -0.00131 -0.00469 0.30782 49 Ru -0.00125 -0.10717 -0.26972 50 Ru -0.00833 -0.01611 0.00919 51 Ru -0.01762 0.03386 0.01732 52 Ru 0.01811 -0.12627 0.16552 53 Ru 0.09117 0.04672 -0.06673 54 Ru 0.00024 -0.01751 1.66861 55 Ru -0.00046 0.00724 -2.46637 56 Ru -0.00372 -0.10423 0.37746 57 Ru -0.00145 0.06189 -0.42144 58 Ru -0.00301 -0.00565 0.10349 59 Ru 0.00215 -0.06272 0.04649 60 Ru 0.00026 0.01083 1.65585 61 Ru -0.00024 -0.01041 -2.51400 62 Ru -0.00669 0.06534 0.33000 63 Ru -0.00096 0.06203 -0.28672 64 Ru 0.00121 -0.04369 0.12708 65 Ru 0.00050 0.09763 0.09338 66 Ru 0.02970 -0.21060 -0.18537 67 O 0.00921 0.02121 0.04138 68 O 0.00521 0.02574 -0.20074 69 O -0.06724 0.08178 0.04452 70 Ni 0.01021 -0.00071 -0.02121 71 Ni 0.01358 -0.00691 -0.00506 72 Ni 0.01380 -0.03845 -0.09232 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197047 0.000172 20.153785 ( 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 -0.010036 0.038974 23.488370 ( 0.0000, 0.0000, 0.0000) 9 O 3.195157 -0.003900 22.801258 ( 0.0000, 0.0000, 0.0000) 10 O 1.232477 1.531573 21.442488 ( 0.0000, 0.0000, 0.0000) 11 O 5.161073 1.532227 21.439307 ( 0.0000, 0.0000, 0.0000) 12 O 4.435703 1.567439 24.744832 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195917 3.081536 20.169840 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007567 3.173218 23.336050 ( 0.0000, 0.0000, 0.0000) 22 O 3.195748 3.091055 22.568263 ( 0.0000, 0.0000, 0.0000) 23 O 1.246695 4.650334 21.366961 ( 0.0000, 0.0000, 0.0000) 24 O 5.143384 4.647669 21.361325 ( 0.0000, 0.0000, 0.0000) 25 O -0.012851 3.174339 25.776304 ( 0.0000, 0.0000, 0.0000) 26 O 4.396189 4.702804 24.685700 ( 0.0000, 0.0000, 0.0000) 27 O 1.983818 4.703541 24.682044 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193845 6.221615 20.170518 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.011948 6.169482 23.251739 ( 0.0000, 0.0000, 0.0000) 37 O 3.194746 6.202028 22.634835 ( 0.0000, 0.0000, 0.0000) 38 O 1.246029 7.786759 21.426201 ( 0.0000, 0.0000, 0.0000) 39 O 5.145800 7.787224 21.423288 ( 0.0000, 0.0000, 0.0000) 40 O -0.005003 6.225104 25.710897 ( 0.0000, 0.0000, 0.0000) 41 O 4.428822 7.717201 24.661792 ( 0.0000, 0.0000, 0.0000) 42 O 1.949903 7.721738 24.658332 ( 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 -0.001628 -0.010796 21.473489 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197074 1.497504 21.459133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186352 -0.011155 24.876647 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012504 1.737020 24.634743 ( 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 -0.001716 3.091745 21.400605 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195309 4.677952 21.419778 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001967 6.210211 21.411615 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196203 7.779159 21.469813 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190278 6.172782 25.048080 ( 0.0000, 0.0000, 0.0000) 67 O 3.184614 6.249618 26.714520 ( 0.0000, 0.0000, 0.0000) 68 O 3.192021 -0.095881 26.576145 ( 0.0000, 0.0000, 0.0000) 69 O 1.937676 1.566312 24.745926 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.008275 7.676310 24.562583 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.007994 4.755487 24.579622 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.188144 3.125393 24.506330 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:58:40 -2.48 +inf -513.960812 3 1 -0.5492 iter: 2 03:59:35 -2.35 -2.16 -522.297263 4 1 -1.5994 iter: 3 04:00:30 -2.50 -1.58 -513.425069 4 1 -0.7196 iter: 4 04:01:25 -3.47 -2.39 -513.177627 2 1 -1.1841 iter: 5 04:02:20 -4.04 -2.75 -513.150085 3 1 -1.3475 iter: 6 04:03:15 -3.92 -2.95 -513.181650 2 1 -1.4430 iter: 7 04:04:10 -4.26 -2.76 -513.124190 2 1 -1.4461 iter: 8 04:05:04 -3.88 -3.19 -513.093731 3 1 -1.5193 iter: 9 04:05:58 -4.30 -3.14 -513.116428 2 1 -1.6347 iter: 10 04:06:53 -4.29 -3.18 -513.136127 2 1 -1.7375 iter: 11 04:07:47 -4.32 -3.11 -513.114817 2 1 -1.4954 iter: 12 04:08:42 -4.41 -3.11 -513.123928 2 1 -1.3955 iter: 13 04:09:37 -4.55 -2.99 -513.155765 2 1 -1.2636 iter: 14 04:10:32 -4.52 -2.81 -513.114867 2 1 -1.5278 iter: 15 04:11:27 -4.79 -3.14 -513.131014 2 1 -1.4447 iter: 16 04:12:21 -4.48 -2.91 -513.117296 2 1 -1.6303 iter: 17 04:13:16 -5.07 -3.10 -513.110943 2 1 -1.6206 iter: 18 04:14:11 -4.71 -3.23 -513.105831 2 1 -1.7380 iter: 19 04:15:05 -3.74 -3.23 -513.115004 2 1 -1.2678 iter: 20 04:16:00 -3.84 -3.20 -513.150394 3 1 -1.6680 iter: 21 04:16:55 -3.17 -2.98 -513.141434 2 1 -2.3422 iter: 22 04:17:50 -3.93 -3.06 -513.161755 2 1 -2.1707 iter: 23 04:18:46 -4.08 -3.09 -513.231277 3 1 -2.1531 iter: 24 04:19:40 -4.09 -2.67 -513.161253 3 1 -2.1602 iter: 25 04:20:34 -4.09 -3.13 -513.150619 2 1 -2.1113 iter: 26 04:21:29 -4.39 -3.30 -513.149704 2 1 -2.0838 iter: 27 04:22:24 -4.66 -3.34 -513.153198 2 1 -2.0537 iter: 28 04:23:19 -4.80 -3.29 -513.150685 2 1 -2.0145 iter: 29 04:24:14 -5.54 -3.45 -513.149888 2 1 -2.0251 iter: 30 04:25:08 -5.49 -3.52 -513.149597 2 1 -2.0164 iter: 31 04:26:04 -5.24 -3.56 -513.150215 2 1 -1.9683 iter: 32 04:26:58 -5.31 -3.57 -513.151012 2 1 -1.9067 iter: 33 04:27:52 -5.45 -3.53 -513.149759 2 1 -1.9605 iter: 34 04:28:47 -5.55 -3.60 -513.149654 2 1 -1.9011 iter: 35 04:29:41 -5.70 -3.82 -513.149401 2 1 -1.9017 iter: 36 04:30:36 -5.35 -3.91 -513.149501 2 1 -1.8692 iter: 37 04:31:31 -5.64 -3.82 -513.149996 2 1 -1.8566 iter: 38 04:32:26 -5.58 -3.80 -513.150504 2 1 -1.8149 iter: 39 04:33:21 -5.89 -3.84 -513.150670 2 1 -1.7790 iter: 40 04:34:16 -6.02 -3.96 -513.150988 2 1 -1.7485 iter: 41 04:35:11 -5.91 -3.94 -513.151814 2 1 -1.6923 iter: 42 04:36:05 -5.52 -3.89 -513.150289 2 1 -1.8171 iter: 43 04:37:00 -5.04 -3.95 -513.152486 2 1 -1.6224 iter: 44 04:37:55 -4.81 -3.75 -513.154024 2 1 -1.4936 iter: 45 04:38:49 -4.83 -3.67 -513.157306 2 1 -1.3187 iter: 46 04:39:44 -5.20 -3.52 -513.155804 2 1 -1.4440 iter: 47 04:40:39 -4.70 -3.59 -513.166187 2 1 -1.1296 iter: 48 04:41:33 -4.63 -3.26 -513.159556 2 1 -1.4083 iter: 49 04:42:27 -4.41 -3.39 -513.162551 2 1 -1.0420 iter: 50 04:43:22 -5.04 -3.33 -513.160518 2 1 -1.0643 iter: 51 04:44:16 -5.41 -3.36 -513.162840 2 1 -1.0633 iter: 52 04:45:11 -5.02 -3.33 -513.157562 2 1 -1.0758 iter: 53 04:46:06 -5.11 -3.32 -513.154349 2 1 -1.0903 iter: 54 04:47:01 -5.42 -3.40 -513.154381 2 1 -1.0902 iter: 55 04:47:56 -5.42 -3.42 -513.153692 2 1 -1.1125 iter: 56 04:48:51 -5.57 -3.44 -513.154028 2 1 -1.0928 iter: 57 04:49:46 -5.14 -3.51 -513.155258 2 1 -1.0718 iter: 58 04:50:40 -5.21 -3.55 -513.153968 2 1 -1.1185 iter: 59 04:51:34 -5.16 -3.59 -513.154907 2 1 -1.1553 iter: 60 04:52:29 -5.63 -3.53 -513.154670 2 1 -1.1634 iter: 61 04:53:24 -5.79 -3.65 -513.155017 2 1 -1.1736 iter: 62 04:54:19 -5.54 -3.74 -513.155483 2 1 -1.1979 iter: 63 04:55:14 -5.27 -3.81 -513.156105 2 1 -1.2368 iter: 64 04:56:09 -5.10 -3.80 -513.156342 2 1 -1.2872 iter: 65 04:57:04 -5.72 -3.67 -513.155970 2 1 -1.2545 iter: 66 04:57:58 -6.06 -3.75 -513.156288 2 1 -1.2732 iter: 67 04:58:53 -6.13 -3.76 -513.156629 2 1 -1.2721 iter: 68 04:59:47 -6.48 -3.70 -513.156370 2 1 -1.2783 iter: 69 05:00:42 -6.12 -3.74 -513.156944 2 1 -1.2862 iter: 70 05:01:36 -6.05 -3.62 -513.156306 2 1 -1.2907 iter: 71 05:02:31 -6.39 -3.74 -513.156231 2 1 -1.2939 iter: 72 05:03:26 -5.99 -3.75 -513.155881 2 1 -1.3018 iter: 73 05:04:21 -5.96 -3.80 -513.156082 2 1 -1.2937 iter: 74 05:05:17 -6.07 -3.78 -513.155635 2 1 -1.3021 iter: 75 05:06:11 -6.32 -3.91 -513.155558 2 1 -1.3014 iter: 76 05:07:06 -6.45 -3.94 -513.155426 2 1 -1.3047 iter: 77 05:08:00 -6.39 -4.00 -513.155470 2 1 -1.3065 Converged after 77 iterations. Dipole moment: (-52.093024, -38.023443, -0.271648) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.303587) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010162) 1 O ( 0.000000, 0.000000, -0.028970) 2 O ( 0.000000, 0.000000, 0.019918) 3 O ( 0.000000, 0.000000, 0.019963) 4 O ( 0.000000, 0.000000, 0.030389) 5 O ( 0.000000, 0.000000, -0.005181) 6 O ( 0.000000, 0.000000, -0.000386) 7 O ( 0.000000, 0.000000, -0.000426) 8 O ( 0.000000, 0.000000, -0.003594) 9 O ( 0.000000, 0.000000, 0.014936) 10 O ( 0.000000, 0.000000, 0.006200) 11 O ( 0.000000, 0.000000, 0.006457) 12 O ( 0.000000, 0.000000, -0.008140) 13 O ( 0.000000, 0.000000, 0.008208) 14 O ( 0.000000, 0.000000, -0.025034) 15 O ( 0.000000, 0.000000, 0.018991) 16 O ( 0.000000, 0.000000, 0.019021) 17 O ( 0.000000, 0.000000, 0.009190) 18 O ( 0.000000, 0.000000, -0.002042) 19 O ( 0.000000, 0.000000, 0.001722) 20 O ( 0.000000, 0.000000, 0.001620) 21 O ( 0.000000, 0.000000, 0.003354) 22 O ( 0.000000, 0.000000, -0.042081) 23 O ( 0.000000, 0.000000, -0.000965) 24 O ( 0.000000, 0.000000, -0.000524) 25 O ( 0.000000, 0.000000, -0.012219) 26 O ( 0.000000, 0.000000, -0.035999) 27 O ( 0.000000, 0.000000, -0.035771) 28 O ( 0.000000, 0.000000, 0.013277) 29 O ( 0.000000, 0.000000, -0.026398) 30 O ( 0.000000, 0.000000, 0.021010) 31 O ( 0.000000, 0.000000, 0.021038) 32 O ( 0.000000, 0.000000, 0.009482) 33 O ( 0.000000, 0.000000, -0.002555) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000115) 36 O ( 0.000000, 0.000000, 0.117634) 37 O ( 0.000000, 0.000000, 0.016406) 38 O ( 0.000000, 0.000000, 0.000116) 39 O ( 0.000000, 0.000000, 0.000398) 40 O ( 0.000000, 0.000000, 0.051144) 41 O ( 0.000000, 0.000000, 0.007575) 42 O ( 0.000000, 0.000000, 0.007507) 43 O ( 0.000000, 0.000000, -0.169246) 44 O ( 0.000000, 0.000000, -0.158577) 45 O ( 0.000000, 0.000000, -0.156037) 46 Ru ( 0.000000, 0.000000, 0.292264) 47 Ru ( 0.000000, 0.000000, -0.666144) 48 Ru ( 0.000000, 0.000000, 0.051506) 49 Ru ( 0.000000, 0.000000, -0.012717) 50 Ru ( 0.000000, 0.000000, 0.040935) 51 Ru ( 0.000000, 0.000000, 0.253549) 52 Ru ( 0.000000, 0.000000, 0.013366) 53 Ru ( 0.000000, 0.000000, 0.136795) 54 Ru ( 0.000000, 0.000000, 0.256790) 55 Ru ( 0.000000, 0.000000, -0.594720) 56 Ru ( 0.000000, 0.000000, 0.071646) 57 Ru ( 0.000000, 0.000000, -0.026944) 58 Ru ( 0.000000, 0.000000, -0.057568) 59 Ru ( 0.000000, 0.000000, 0.087399) 60 Ru ( 0.000000, 0.000000, 0.296133) 61 Ru ( 0.000000, 0.000000, -0.660092) 62 Ru ( 0.000000, 0.000000, 0.094300) 63 Ru ( 0.000000, 0.000000, -0.053122) 64 Ru ( 0.000000, 0.000000, -0.023326) 65 Ru ( 0.000000, 0.000000, 0.155401) 66 Ru ( 0.000000, 0.000000, 0.011899) 67 O ( 0.000000, 0.000000, 0.023546) 68 O ( 0.000000, 0.000000, 0.002817) 69 O ( 0.000000, 0.000000, -0.008261) 70 Ni ( 0.000000, 0.000000, 0.624379) 71 Ni ( 0.000000, 0.000000, -0.113499) 72 Ni ( 0.000000, 0.000000, -1.086014) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.930390 Potential: -534.211364 External: +0.000000 XC: -383.567354 Entropy (-ST): -0.341016 Local: +23.863367 -------------------------- Free energy: -513.325978 Extrapolated: -513.155470 Dipole-layer corrected work functions: 5.634606, 6.458763 eV Spin contamination: 3.257156 electrons Fermi level: -6.04668 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10370 0.25258 -6.19765 0.31781 0 338 -6.04520 0.16420 -6.11811 0.26889 0 339 -6.00605 0.10244 -6.09125 0.23639 0 340 -5.95404 0.04518 -6.01594 0.11698 1 337 -6.07866 0.21821 -6.15959 0.30178 1 338 -6.04132 0.15774 -6.12562 0.27634 1 339 -5.97021 0.05936 -6.02121 0.12511 1 340 -5.91390 0.02188 -5.99677 0.08976 No gap Forces in eV/Ang: 0 O 0.00003 0.04905 -0.37789 1 O 0.00022 -0.02352 0.37004 2 O -0.49329 0.00214 -0.68572 3 O 0.49334 0.00209 -0.68551 4 O -0.00043 -0.01668 -0.00117 5 O 0.00132 0.01367 0.60760 6 O 0.00380 -0.00240 -0.11021 7 O -0.00477 -0.00391 -0.11263 8 O -0.00573 0.01153 0.01582 9 O -0.00366 -0.01262 0.00831 10 O -0.01323 -0.00323 -0.01820 11 O 0.00631 -0.00805 -0.01806 12 O -0.02425 0.02477 0.00655 13 O -0.00001 -0.06269 -0.35033 14 O 0.00130 0.08111 0.34296 15 O -0.47714 0.00647 -0.68332 16 O 0.47705 0.00657 -0.68333 17 O 0.00266 0.00549 0.00507 18 O 0.00472 -0.09622 0.20565 19 O -0.06060 -0.02555 -0.03471 20 O 0.05920 -0.02748 -0.03909 21 O 0.00006 0.00850 -0.00280 22 O -0.00211 0.00578 -0.00341 23 O -0.01044 0.01030 0.00286 24 O 0.00674 0.01962 0.00345 25 O 0.00696 0.02477 0.01521 26 O -0.02981 0.02796 0.01346 27 O 0.00488 0.02200 0.02148 28 O 0.00033 0.01224 -0.34337 29 O 0.00241 -0.05376 0.36976 30 O -0.48402 -0.00716 -0.68605 31 O 0.48396 -0.00728 -0.68587 32 O 0.00625 -0.00297 -0.00775 33 O -0.00186 0.05177 0.28205 34 O 0.01464 0.00827 -0.09135 35 O -0.01576 0.01109 -0.09517 36 O -0.01307 0.00143 0.02804 37 O -0.00425 0.00620 -0.01037 38 O 0.00187 -0.00258 0.01223 39 O -0.00529 -0.00143 0.01437 40 O -0.01064 0.00604 0.03539 41 O -0.02398 0.01335 0.02913 42 O 0.00843 0.01284 0.02511 43 O 0.00014 -0.01017 1.59535 44 O 0.00015 0.00766 1.64864 45 O -0.00000 0.00808 1.65620 46 Ru -0.00002 0.01931 1.67289 47 Ru -0.00040 -0.01169 -2.53290 48 Ru -0.00088 -0.00496 0.30629 49 Ru -0.00101 -0.10524 -0.26567 50 Ru -0.00090 -0.00318 0.01981 51 Ru -0.00134 0.01209 -0.01987 52 Ru 0.00959 -0.01770 -0.05753 53 Ru 0.01001 -0.00754 -0.01639 54 Ru 0.00027 -0.03567 1.66255 55 Ru -0.00094 -0.02325 -2.46358 56 Ru -0.00389 -0.10694 0.43324 57 Ru -0.00022 0.05817 -0.42271 58 Ru 0.00164 0.02411 -0.00561 59 Ru 0.00264 -0.07793 0.03814 60 Ru 0.00016 0.01446 1.63115 61 Ru -0.00015 0.03581 -2.51787 62 Ru -0.00783 0.06584 0.33989 63 Ru 0.00004 0.06336 -0.29102 64 Ru -0.00461 -0.02879 0.00206 65 Ru 0.00006 0.06664 0.00251 66 Ru -0.00405 0.00147 -0.03452 67 O -0.00741 0.01122 0.02579 68 O 0.00524 0.00571 0.02500 69 O 0.01669 0.03598 0.00472 70 Ni -0.00548 0.01520 -0.00625 71 Ni 0.00042 -0.01737 -0.00986 72 Ni 0.00170 0.02152 -0.02678 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197056 -0.000145 20.153801 ( 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 -0.010140 0.039155 23.488772 ( 0.0000, 0.0000, 0.0000) 9 O 3.195029 -0.004131 22.801491 ( 0.0000, 0.0000, 0.0000) 10 O 1.232258 1.531400 21.441996 ( 0.0000, 0.0000, 0.0000) 11 O 5.161151 1.531976 21.438829 ( 0.0000, 0.0000, 0.0000) 12 O 4.435055 1.568151 24.744974 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195974 3.081619 20.169663 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.007487 3.173437 23.336229 ( 0.0000, 0.0000, 0.0000) 22 O 3.195702 3.091263 22.567213 ( 0.0000, 0.0000, 0.0000) 23 O 1.246533 4.650455 21.367027 ( 0.0000, 0.0000, 0.0000) 24 O 5.143457 4.647987 21.361506 ( 0.0000, 0.0000, 0.0000) 25 O -0.012683 3.174548 25.776658 ( 0.0000, 0.0000, 0.0000) 26 O 4.395594 4.703048 24.686180 ( 0.0000, 0.0000, 0.0000) 27 O 1.983762 4.703914 24.682690 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193991 6.221876 20.170602 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.012295 6.169699 23.252520 ( 0.0000, 0.0000, 0.0000) 37 O 3.194598 6.202215 22.635293 ( 0.0000, 0.0000, 0.0000) 38 O 1.246075 7.786701 21.426318 ( 0.0000, 0.0000, 0.0000) 39 O 5.145674 7.787199 21.423479 ( 0.0000, 0.0000, 0.0000) 40 O -0.005253 6.225348 25.711915 ( 0.0000, 0.0000, 0.0000) 41 O 4.428257 7.717777 24.662614 ( 0.0000, 0.0000, 0.0000) 42 O 1.950040 7.722328 24.659076 ( 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 -0.001646 -0.010844 21.473860 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197072 1.497583 21.458842 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186416 -0.011110 24.875924 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012405 1.737356 24.634266 ( 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 -0.001642 3.092077 21.400644 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195341 4.676607 21.420145 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002073 6.209584 21.411226 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196200 7.780635 21.470128 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190152 6.173086 25.048400 ( 0.0000, 0.0000, 0.0000) 67 O 3.184389 6.249775 26.714987 ( 0.0000, 0.0000, 0.0000) 68 O 3.192128 -0.096077 26.576422 ( 0.0000, 0.0000, 0.0000) 69 O 1.938372 1.567396 24.746047 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.008452 7.676639 24.562604 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.008083 4.755334 24.579437 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.188073 3.126302 24.504825 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:10:30 -3.15 +inf -515.188370 2 1 -0.2813 iter: 2 05:11:25 -2.11 -1.96 -536.787578 3 1 -0.0512 iter: 3 05:12:20 -2.23 -1.42 -513.576703 4 1 -0.2530 iter: 4 05:13:15 -3.25 -2.30 -513.137408 3 1 -0.6626 iter: 5 05:14:10 -3.84 -2.70 -513.109823 3 1 -0.9961 iter: 6 05:15:04 -3.86 -2.91 -513.137113 3 1 -1.1625 iter: 7 05:15:58 -4.29 -2.74 -513.088104 3 1 -1.1559 iter: 8 05:16:53 -3.50 -3.08 -513.046844 3 1 -1.3300 iter: 9 05:17:47 -3.83 -2.97 -513.104181 3 1 -1.5400 iter: 10 05:18:42 -4.09 -3.06 -513.116375 2 1 -1.5955 iter: 11 05:19:37 -4.05 -3.17 -513.135094 3 1 -1.8811 iter: 12 05:20:32 -4.33 -3.07 -513.119259 2 1 -1.6895 iter: 13 05:21:28 -4.05 -3.22 -513.143556 2 1 -1.9967 iter: 14 05:22:23 -3.74 -3.35 -513.156210 2 1 -2.1140 iter: 15 05:23:17 -3.72 -3.33 -513.163496 2 1 -2.1456 iter: 16 05:24:11 -4.32 -3.18 -513.170032 2 1 -2.0649 iter: 17 05:25:06 -4.36 -3.13 -513.167458 2 1 -2.0204 iter: 18 05:26:00 -4.23 -3.27 -513.167674 3 1 -1.9737 iter: 19 05:26:55 -4.04 -3.09 -513.182057 2 1 -1.9391 iter: 20 05:27:50 -4.16 -2.89 -513.160001 2 1 -1.9077 iter: 21 05:28:45 -4.99 -3.19 -513.154136 2 1 -1.8630 iter: 22 05:29:41 -5.06 -3.47 -513.152777 2 1 -1.8140 iter: 23 05:30:36 -5.01 -3.65 -513.153005 2 1 -1.7006 iter: 24 05:31:30 -5.06 -3.69 -513.155000 2 1 -1.6420 iter: 25 05:32:25 -5.50 -3.57 -513.153304 2 1 -1.6780 iter: 26 05:33:19 -6.18 -3.87 -513.153357 2 1 -1.6699 iter: 27 05:34:14 -6.15 -3.91 -513.153448 2 1 -1.6401 iter: 28 05:35:08 -6.05 -3.95 -513.153852 2 1 -1.5905 iter: 29 05:36:04 -6.15 -3.94 -513.153279 2 1 -1.6393 iter: 30 05:36:59 -6.28 -3.84 -513.153160 2 1 -1.6059 iter: 31 05:37:54 -6.07 -4.05 -513.153134 2 1 -1.5869 Converged after 31 iterations. Dipole moment: (-52.058767, -37.963775, -0.276124) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.626375) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006184) 1 O ( 0.000000, 0.000000, -0.029908) 2 O ( 0.000000, 0.000000, 0.013826) 3 O ( 0.000000, 0.000000, 0.013865) 4 O ( 0.000000, 0.000000, 0.030970) 5 O ( 0.000000, 0.000000, -0.002248) 6 O ( 0.000000, 0.000000, -0.000810) 7 O ( 0.000000, 0.000000, -0.000850) 8 O ( 0.000000, 0.000000, -0.004044) 9 O ( 0.000000, 0.000000, 0.015650) 10 O ( 0.000000, 0.000000, 0.005665) 11 O ( 0.000000, 0.000000, 0.005907) 12 O ( 0.000000, 0.000000, -0.008022) 13 O ( 0.000000, 0.000000, 0.003552) 14 O ( 0.000000, 0.000000, -0.026147) 15 O ( 0.000000, 0.000000, 0.011869) 16 O ( 0.000000, 0.000000, 0.011895) 17 O ( 0.000000, 0.000000, 0.009609) 18 O ( 0.000000, 0.000000, 0.000440) 19 O ( 0.000000, 0.000000, 0.001405) 20 O ( 0.000000, 0.000000, 0.001310) 21 O ( 0.000000, 0.000000, 0.000670) 22 O ( 0.000000, 0.000000, -0.043555) 23 O ( 0.000000, 0.000000, -0.001046) 24 O ( 0.000000, 0.000000, -0.000627) 25 O ( 0.000000, 0.000000, -0.015851) 26 O ( 0.000000, 0.000000, -0.036048) 27 O ( 0.000000, 0.000000, -0.035819) 28 O ( 0.000000, 0.000000, 0.007707) 29 O ( 0.000000, 0.000000, -0.028106) 30 O ( 0.000000, 0.000000, 0.014261) 31 O ( 0.000000, 0.000000, 0.014285) 32 O ( 0.000000, 0.000000, 0.009816) 33 O ( 0.000000, 0.000000, -0.000327) 34 O ( 0.000000, 0.000000, -0.000548) 35 O ( 0.000000, 0.000000, -0.000652) 36 O ( 0.000000, 0.000000, 0.112471) 37 O ( 0.000000, 0.000000, 0.015844) 38 O ( 0.000000, 0.000000, 0.000157) 39 O ( 0.000000, 0.000000, 0.000410) 40 O ( 0.000000, 0.000000, 0.051006) 41 O ( 0.000000, 0.000000, 0.007598) 42 O ( 0.000000, 0.000000, 0.007535) 43 O ( 0.000000, 0.000000, -0.165132) 44 O ( 0.000000, 0.000000, -0.154919) 45 O ( 0.000000, 0.000000, -0.154061) 46 Ru ( 0.000000, 0.000000, 0.214951) 47 Ru ( 0.000000, 0.000000, -0.635956) 48 Ru ( 0.000000, 0.000000, 0.036962) 49 Ru ( 0.000000, 0.000000, -0.002510) 50 Ru ( 0.000000, 0.000000, 0.033499) 51 Ru ( 0.000000, 0.000000, 0.260234) 52 Ru ( 0.000000, 0.000000, 0.010061) 53 Ru ( 0.000000, 0.000000, 0.122543) 54 Ru ( 0.000000, 0.000000, 0.167539) 55 Ru ( 0.000000, 0.000000, -0.581861) 56 Ru ( 0.000000, 0.000000, 0.061944) 57 Ru ( 0.000000, 0.000000, -0.014948) 58 Ru ( 0.000000, 0.000000, -0.063014) 59 Ru ( 0.000000, 0.000000, 0.078232) 60 Ru ( 0.000000, 0.000000, 0.188748) 61 Ru ( 0.000000, 0.000000, -0.640514) 62 Ru ( 0.000000, 0.000000, 0.086706) 63 Ru ( 0.000000, 0.000000, -0.038967) 64 Ru ( 0.000000, 0.000000, -0.044166) 65 Ru ( 0.000000, 0.000000, 0.170527) 66 Ru ( 0.000000, 0.000000, 0.011989) 67 O ( 0.000000, 0.000000, 0.023733) 68 O ( 0.000000, 0.000000, 0.000064) 69 O ( 0.000000, 0.000000, -0.008093) 70 Ni ( 0.000000, 0.000000, 0.627652) 71 Ni ( 0.000000, 0.000000, -0.105186) 72 Ni ( 0.000000, 0.000000, -1.088185) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.634888 Potential: -533.988635 External: +0.000000 XC: -383.489159 Entropy (-ST): -0.344660 Local: +23.862101 -------------------------- Free energy: -513.325464 Extrapolated: -513.153134 Dipole-layer corrected work functions: 5.628439, 6.466177 eV Spin contamination: 2.838264 electrons Fermi level: -6.04731 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10303 0.25099 -6.20470 0.31961 0 338 -6.04114 0.15641 -6.12670 0.27677 0 339 -5.99458 0.08612 -6.09333 0.23837 0 340 -5.95544 0.04579 -6.01887 0.12050 1 337 -6.06833 0.20119 -6.16432 0.30405 1 338 -6.03354 0.14387 -6.13014 0.27993 1 339 -5.96418 0.05314 -6.03962 0.15388 1 340 -5.91138 0.02063 -6.00772 0.10392 No gap Forces in eV/Ang: 0 O 0.00005 0.04968 -0.37084 1 O 0.00025 -0.01076 0.36027 2 O -0.49607 0.00288 -0.68306 3 O 0.49609 0.00283 -0.68285 4 O -0.00069 -0.01169 -0.01124 5 O 0.00127 0.01297 0.60558 6 O 0.00395 -0.00257 -0.10769 7 O -0.00485 -0.00406 -0.10991 8 O -0.00592 0.02124 0.00559 9 O -0.00395 -0.00995 0.00932 10 O -0.01283 -0.00409 -0.01384 11 O 0.00678 -0.00858 -0.01200 12 O -0.00679 0.02233 -0.00578 13 O 0.00005 -0.06290 -0.34257 14 O 0.00125 0.05812 0.33639 15 O -0.48050 0.00126 -0.68624 16 O 0.48038 0.00131 -0.68624 17 O 0.00294 -0.00126 -0.00008 18 O 0.00433 -0.09553 0.20299 19 O -0.06073 -0.02462 -0.02744 20 O 0.05940 -0.02641 -0.03155 21 O -0.00055 -0.01437 -0.01282 22 O -0.00112 0.00248 0.01667 23 O -0.01422 0.01113 0.00537 24 O 0.01083 0.01849 0.00669 25 O 0.00692 0.02362 0.00116 26 O -0.01045 0.03103 0.01009 27 O -0.01808 0.02898 0.01781 28 O 0.00043 0.01161 -0.34042 29 O 0.00237 -0.04448 0.36862 30 O -0.49007 -0.00281 -0.68514 31 O 0.48996 -0.00294 -0.68500 32 O 0.00603 0.00082 -0.00336 33 O -0.00215 0.04877 0.28512 34 O 0.01476 0.00770 -0.08654 35 O -0.01578 0.01031 -0.09007 36 O -0.01318 0.01300 0.03005 37 O -0.00531 0.00837 -0.01686 38 O -0.00704 -0.00099 0.01639 39 O 0.00312 0.00094 0.01895 40 O -0.01235 0.00671 0.01568 41 O -0.01214 0.00627 0.02406 42 O -0.00514 0.00546 0.01942 43 O 0.00019 0.00225 1.60352 44 O 0.00017 -0.01349 1.64633 45 O 0.00006 0.01668 1.63527 46 Ru 0.00000 0.00491 1.71357 47 Ru -0.00036 0.00554 -2.52284 48 Ru -0.00098 -0.00465 0.31685 49 Ru -0.00118 -0.10766 -0.26145 50 Ru -0.00210 -0.00611 0.01448 51 Ru -0.00287 0.00367 -0.01066 52 Ru 0.00642 -0.00834 0.03062 53 Ru 0.01319 0.01639 0.00496 54 Ru 0.00026 -0.02112 1.69934 55 Ru -0.00087 0.00459 -2.46530 56 Ru -0.00383 -0.10847 0.43793 57 Ru -0.00028 0.05963 -0.42565 58 Ru -0.00289 0.00437 0.01061 59 Ru 0.00085 -0.00063 0.02213 60 Ru 0.00017 0.01419 1.68598 61 Ru -0.00015 -0.00958 -2.51580 62 Ru -0.00768 0.06792 0.35341 63 Ru 0.00009 0.06410 -0.29032 64 Ru -0.00084 0.00621 0.04667 65 Ru -0.00099 0.00263 0.01608 66 Ru -0.00444 -0.00625 -0.03326 67 O -0.00736 0.01209 0.02276 68 O 0.00564 0.01338 -0.01838 69 O 0.00462 0.03406 -0.00618 70 Ni -0.00436 -0.01196 0.00288 71 Ni -0.00083 0.00897 0.01101 72 Ni 0.00124 0.00917 -0.01765 Writing to Ni-ACD45-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 99.807 99.806 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 602.845 602.845 0.8% | Hamiltonian: 25.622 0.015 0.0% | Atomic: 2.750 0.022 0.0% | XC Correction: 2.728 2.728 0.0% | Calculate atomic Hamiltonians: 0.332 0.332 0.0% | Communicate: 9.591 9.591 0.0% | Hartree integrate/restrict: 0.228 0.228 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.245 2.372 0.0% | Communicate bwd 0: 0.524 0.524 0.0% | Communicate bwd 1: 0.507 0.507 0.0% | Communicate fwd 0: 0.422 0.422 0.0% | Communicate fwd 1: 0.570 0.570 0.0% | fft: 0.384 0.384 0.0% | fft2: 0.466 0.466 0.0% | XC 3D grid: 7.436 7.436 0.0% | vbar: 0.026 0.026 0.0% | LCAO initialization: 11.473 0.637 0.0% | LCAO eigensolver: 2.453 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.786 1.786 0.0% | Orbital Layouts: 0.657 0.657 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 7.315 7.315 0.0% | Set positions (LCAO WFS): 1.068 0.861 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: 0.093 0.093 0.0% | mktci: 0.111 0.111 0.0% | Redistribute: 0.032 0.032 0.0% | SCF-cycle: 75878.845 2704.542 3.4% || Davidson: 71806.202 14264.400 18.0% |------| Apply hamiltonian: 1772.507 1772.507 2.2% || Subspace diag: 10268.313 0.567 0.0% | calc_h_matrix: 4220.844 2699.309 3.4% || Apply hamiltonian: 1521.535 1521.535 1.9% || diagonalize: 461.640 461.640 0.6% | rotate_psi: 5585.262 5585.262 7.1% |--| calc. matrices: 29678.589 19107.827 24.2% |---------| Apply hamiltonian: 10570.762 10570.762 13.4% |----| diagonalize: 4650.305 4650.305 5.9% |-| rotate_psi: 11172.087 11172.087 14.1% |-----| Density: 197.641 0.032 0.0% | Atomic density matrices: 29.308 29.308 0.0% | Mix: 11.504 11.504 0.0% | Multipole moments: 0.842 0.842 0.0% | Pseudo density: 155.955 155.925 0.2% | Symmetrize density: 0.030 0.030 0.0% | Hamiltonian: 955.006 0.539 0.0% | Atomic: 101.534 0.836 0.0% | XC Correction: 100.698 100.698 0.1% | Calculate atomic Hamiltonians: 12.177 12.177 0.0% | Communicate: 359.387 359.387 0.5% | Hartree integrate/restrict: 8.398 8.398 0.0% | Poisson: 194.953 88.415 0.1% | Communicate bwd 0: 19.423 19.423 0.0% | Communicate bwd 1: 18.816 18.816 0.0% | Communicate fwd 0: 15.624 15.624 0.0% | Communicate fwd 1: 21.096 21.096 0.0% | fft: 14.339 14.339 0.0% | fft2: 17.241 17.241 0.0% | XC 3D grid: 277.028 277.028 0.4% | vbar: 0.991 0.991 0.0% | Orthonormalize: 215.454 0.025 0.0% | calc_s_matrix: 34.800 34.800 0.0% | inverse-cholesky: 105.649 105.649 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 74.976 74.976 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 2432.327 2432.327 3.1% || ------------------------------------------------------------------- Total: 79050.950 100.0% Memory usage: 716.75 MiB Date: Sat Oct 8 05:38:13 2022