___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Fri Sep 9 22:48:46 2022 Arch: x86_64 Pid: 82018 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 105.18 MiB Calculator: 231.54 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.07 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 510 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ONi O O O Ru Ni O O O O Ru 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 3.198069 0.002389 20.164386 ( 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 -0.002353 0.026811 23.359849 ( 0.0000, 0.0000, 0.0000) 9 O 3.196699 0.006122 22.721800 ( 0.0000, 0.0000, 0.0000) 10 O 1.243180 1.550675 21.415961 ( 0.0000, 0.0000, 0.0000) 11 O 5.150543 1.551159 21.415779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006203 0.068025 25.802117 ( 0.0000, 0.0000, 0.0000) 13 O 4.408976 1.553287 24.665965 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197183 3.102235 20.166184 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002323 3.074894 23.355935 ( 0.0000, 0.0000, 0.0000) 23 O 3.194326 3.099235 22.716949 ( 0.0000, 0.0000, 0.0000) 24 O 1.246452 4.650609 21.409326 ( 0.0000, 0.0000, 0.0000) 25 O 5.146428 4.649818 21.408119 ( 0.0000, 0.0000, 0.0000) 26 O -0.006875 3.036522 25.798633 ( 0.0000, 0.0000, 0.0000) 27 O 4.411556 4.693776 24.570483 ( 0.0000, 0.0000, 0.0000) 28 O 1.973364 4.693175 24.567800 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197612 6.216370 20.178643 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003994 6.215502 23.307792 ( 0.0000, 0.0000, 0.0000) 38 O 3.196207 6.216583 22.634194 ( 0.0000, 0.0000, 0.0000) 39 O 1.246571 7.781532 21.411490 ( 0.0000, 0.0000, 0.0000) 40 O 5.146596 7.781765 21.409855 ( 0.0000, 0.0000, 0.0000) 41 O -0.004199 6.213874 25.710175 ( 0.0000, 0.0000, 0.0000) 42 O 4.412422 7.733162 24.577308 ( 0.0000, 0.0000, 0.0000) 43 O 1.975513 7.736166 24.575201 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001004 -0.003623 21.440412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197073 1.551494 21.456403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193766 -0.038325 24.850432 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004328 1.551081 24.734524 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000950 3.107867 21.438765 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196541 4.656311 21.444521 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192947 3.139487 24.848697 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001334 6.215787 21.450499 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196914 7.776331 21.445333 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193161 6.212502 24.932389 ( 0.0000, 0.0000, 0.0000) 69 O 3.180956 6.199896 26.607904 ( 0.0000, 0.0000, 0.0000) 70 O 3.199233 -0.045612 26.542346 ( 0.0000, 0.0000, 0.0000) 71 O 1.979615 1.552031 24.670259 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003779 7.732560 24.575929 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004429 4.695890 24.573062 ( 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 22:50:02 +0.73 +inf -654.246046 3 1 +0.2001 iter: 2 22:51:00 -0.29 -1.00 -646.625001 36 1 +0.0997 iter: 3 22:51:57 -0.60 -1.00 -674.060630 3 1 +0.1894 iter: 4 22:52:55 -0.65 -0.99 -587.248361 37 1 +0.2566 iter: 5 22:53:52 -0.53 -1.13 -582.841348 4 1 +0.0561 iter: 6 22:54:49 -1.01 -1.13 -568.671331 37 1 +0.2567 iter: 7 22:55:47 -1.04 -1.19 -536.819076 38 1 +0.1108 iter: 8 22:56:44 -1.33 -1.33 -528.127928 5 1 +0.0683 iter: 9 22:57:41 -1.47 -1.39 -524.511124 2 1 +0.0646 iter: 10 22:58:38 -2.12 -1.45 -525.029129 4 1 +0.0544 iter: 11 22:59:35 -1.80 -1.45 -521.244927 4 1 +0.0363 iter: 12 23:00:32 -2.17 -1.53 -520.798643 3 1 +0.0311 iter: 13 23:01:30 -2.15 -1.55 -520.536274 4 1 +0.0207 iter: 14 23:02:27 -2.31 -1.58 -520.342950 4 1 +0.0178 iter: 15 23:03:24 -2.39 -1.62 -520.927680 4 1 +0.0169 iter: 16 23:04:21 -2.64 -1.63 -520.748140 3 1 +0.0148 iter: 17 23:05:19 -2.52 -1.67 -520.582943 4 1 +0.0095 iter: 18 23:06:16 -2.52 -1.77 -520.797461 4 1 +0.0040 iter: 19 23:07:13 -2.44 -1.83 -522.120434 4 1 +0.0142 iter: 20 23:08:10 -2.57 -1.84 -521.078919 3 1 -0.0007 iter: 21 23:09:07 -2.83 -2.03 -521.152529 4 1 -0.0003 iter: 22 23:10:04 -2.63 -2.03 -520.984522 4 1 -0.0061 iter: 23 23:11:01 -2.73 -2.05 -521.057308 2 1 -0.0029 iter: 24 23:11:59 -3.01 -2.00 -520.916950 3 1 -0.0176 iter: 25 23:12:56 -3.06 -2.03 -520.690918 3 1 -0.0136 iter: 26 23:13:53 -2.99 -2.06 -520.594683 3 1 -0.0240 iter: 27 23:14:50 -3.25 -2.08 -520.518036 3 1 -0.0197 iter: 28 23:15:48 -3.51 -2.09 -520.468320 3 1 -0.0309 iter: 29 23:16:45 -3.51 -2.10 -520.394295 3 1 -0.0231 iter: 30 23:17:42 -3.40 -2.12 -520.331799 3 1 -0.0308 iter: 31 23:18:39 -3.50 -2.14 -520.297539 3 1 -0.0200 iter: 32 23:19:36 -3.37 -2.16 -520.240119 3 1 -0.0230 iter: 33 23:20:33 -3.57 -2.20 -520.207671 3 1 -0.0261 iter: 34 23:21:31 -3.43 -2.23 -520.194452 4 1 -0.0290 iter: 35 23:22:28 -3.27 -2.28 -520.160668 3 1 -0.0326 iter: 36 23:23:25 -3.48 -2.34 -520.191681 3 1 -0.0351 iter: 37 23:24:23 -3.46 -2.35 -520.176132 3 1 -0.0393 iter: 38 23:25:20 -3.58 -2.41 -520.190375 3 1 -0.0416 iter: 39 23:26:18 -3.68 -2.42 -520.216935 3 1 -0.0480 iter: 40 23:27:15 -3.68 -2.43 -520.229685 3 1 -0.0418 iter: 41 23:28:12 -3.94 -2.44 -520.237753 3 1 -0.0397 iter: 42 23:29:09 -4.04 -2.46 -520.248461 3 1 -0.0492 iter: 43 23:30:06 -4.06 -2.47 -520.248921 3 1 -0.0466 iter: 44 23:31:04 -4.23 -2.49 -520.250357 3 1 -0.0565 iter: 45 23:32:01 -4.19 -2.49 -520.242313 3 1 -0.0473 iter: 46 23:32:59 -4.18 -2.52 -520.231985 3 1 -0.0465 iter: 47 23:33:56 -4.16 -2.53 -520.221036 3 1 -0.0532 iter: 48 23:34:53 -4.06 -2.55 -520.205989 3 1 -0.0391 iter: 49 23:35:51 -4.18 -2.57 -520.192958 3 1 -0.0371 iter: 50 23:36:48 -4.11 -2.60 -520.177090 3 1 -0.0506 iter: 51 23:37:45 -4.04 -2.62 -520.164581 3 1 -0.0566 iter: 52 23:38:42 -4.18 -2.65 -520.155931 3 1 -0.0609 iter: 53 23:39:39 -4.20 -2.66 -520.146311 3 1 -0.0769 iter: 54 23:40:36 -4.28 -2.69 -520.140190 3 1 -0.0634 iter: 55 23:41:33 -4.32 -2.70 -520.134993 3 1 -0.0858 iter: 56 23:42:31 -4.39 -2.72 -520.132400 3 1 -0.0426 iter: 57 23:43:28 -4.52 -2.73 -520.129439 3 1 -0.0676 iter: 58 23:44:25 -4.56 -2.74 -520.128430 3 1 +0.0196 iter: 59 23:45:22 -4.56 -2.75 -520.126712 3 1 -0.0195 iter: 60 23:46:19 -4.65 -2.76 -520.127771 3 1 +0.0677 iter: 61 23:47:16 -4.69 -2.76 -520.126381 3 1 +0.0089 iter: 62 23:48:13 -4.77 -2.78 -520.127167 2 1 +0.1065 iter: 63 23:49:10 -4.74 -2.79 -520.126765 2 1 +0.0125 iter: 64 23:50:07 -4.79 -2.80 -520.127836 2 1 +0.1083 iter: 65 23:51:04 -4.83 -2.81 -520.127257 2 1 -0.0301 iter: 66 23:52:01 -4.88 -2.82 -520.127793 3 1 +0.0616 iter: 67 23:52:59 -4.81 -2.84 -520.127176 3 1 -0.1268 iter: 68 23:53:56 -4.83 -2.85 -520.127880 3 1 -0.0660 iter: 69 23:54:53 -4.84 -2.86 -520.126719 3 1 -0.2297 iter: 70 23:55:51 -4.93 -2.87 -520.126729 3 1 -0.1993 iter: 71 23:56:48 -4.88 -2.89 -520.125639 3 1 -0.3089 iter: 72 23:57:45 -4.88 -2.90 -520.125598 3 1 -0.2988 iter: 73 23:58:42 -4.96 -2.93 -520.124922 3 1 -0.3881 iter: 74 23:59:40 -4.91 -2.93 -520.124968 3 1 -0.3817 iter: 75 00:00:37 -4.97 -2.97 -520.124462 3 1 -0.4822 iter: 76 00:01:34 -4.93 -2.98 -520.125338 3 1 -0.4369 iter: 77 00:02:31 -4.95 -3.01 -520.125560 2 1 -0.5696 iter: 78 00:03:28 -4.98 -3.02 -520.126161 2 1 -0.4418 iter: 79 00:04:25 -4.96 -3.04 -520.127657 2 1 -0.5881 iter: 80 00:05:22 -4.99 -3.07 -520.126705 2 1 -0.3648 iter: 81 00:06:20 -5.00 -3.09 -520.129861 2 1 -0.5140 iter: 82 00:07:17 -4.76 -3.10 -520.126543 2 1 -0.1653 iter: 83 00:08:14 -4.88 -3.13 -520.131221 2 1 -0.3996 iter: 84 00:09:11 -4.73 -3.14 -520.128939 2 1 +0.0174 iter: 85 00:10:08 -4.71 -3.11 -520.135049 2 1 -0.3281 iter: 86 00:11:05 -4.96 -3.14 -520.134355 2 1 -0.0111 iter: 87 00:12:02 -4.47 -3.17 -520.140000 3 1 -0.4542 iter: 88 00:12:59 -4.41 -3.37 -520.147842 2 1 -0.5236 iter: 89 00:13:56 -3.93 -3.34 -520.125572 3 1 -0.1354 iter: 90 00:14:53 -3.96 -3.14 -520.119740 2 1 +0.0001 iter: 91 00:15:51 -5.09 -3.42 -520.119885 2 1 -0.0199 iter: 92 00:16:48 -5.04 -3.40 -520.117749 2 1 +0.0143 iter: 93 00:17:45 -5.54 -3.50 -520.117662 2 1 -0.0306 iter: 94 00:18:42 -5.63 -3.52 -520.117790 2 1 +0.0369 iter: 95 00:19:39 -5.48 -3.53 -520.117698 2 1 -0.0233 iter: 96 00:20:36 -5.33 -3.57 -520.117600 2 1 +0.0775 iter: 97 00:21:33 -5.22 -3.63 -520.118040 2 1 -0.0007 iter: 98 00:22:30 -5.16 -3.72 -520.119419 2 1 +0.1263 iter: 99 00:23:28 -5.37 -3.51 -520.119019 2 1 +0.1024 iter: 100 00:24:25 -4.92 -3.73 -520.119176 2 1 +0.2259 iter: 101 00:25:22 -5.22 -3.90 -520.119850 2 1 +0.2549 iter: 102 00:26:19 -5.01 -4.02 -520.120755 2 1 +0.2846 iter: 103 00:27:16 -5.30 -4.00 -520.121917 2 1 +0.3747 iter: 104 00:28:13 -4.99 -4.09 -520.122837 2 1 +0.2903 iter: 105 00:29:11 -5.30 -4.14 -520.124771 2 1 +0.4328 iter: 106 00:30:08 -4.92 -4.07 -520.125007 2 1 +0.2172 iter: 107 00:31:05 -5.06 -4.00 -520.128174 2 1 +0.4014 iter: 108 00:32:02 -4.88 -4.00 -520.128078 2 1 +0.0990 iter: 109 00:32:59 -4.89 -3.72 -520.132559 2 1 +0.3531 iter: 110 00:33:56 -4.83 -3.92 -520.132270 2 1 +0.0161 iter: 111 00:34:53 -4.67 -3.85 -520.139319 2 1 +0.3694 iter: 112 00:35:51 -4.87 -3.69 -520.141360 2 1 +0.0797 iter: 113 00:36:48 -4.57 -3.76 -520.148230 2 1 +0.5393 iter: 114 00:37:45 -4.67 -3.68 -520.157956 2 1 +0.2930 iter: 115 00:38:42 -4.52 -3.25 -520.158599 2 1 +0.7108 iter: 116 00:39:39 -4.68 -3.62 -520.168537 2 1 +0.5018 iter: 117 00:40:36 -4.36 -3.50 -520.168104 2 1 +1.0123 iter: 118 00:41:34 -4.65 -3.26 -520.176789 2 1 +1.0000 iter: 119 00:42:30 -4.74 -3.48 -520.176365 2 1 +1.1868 iter: 120 00:43:28 -4.76 -3.22 -520.187871 2 1 +1.2587 iter: 121 00:44:24 -4.43 -3.32 -520.168576 3 1 +1.2894 iter: 122 00:45:22 -4.31 -3.44 -520.193111 3 1 +1.4501 iter: 123 00:46:19 -4.12 -3.35 -520.169425 2 1 +1.4286 iter: 124 00:47:16 -3.93 -3.34 -520.206660 3 1 +1.6558 iter: 125 00:48:13 -4.44 -3.24 -520.228446 2 1 +1.8043 iter: 126 00:49:10 -4.30 -2.86 -520.223482 3 1 +1.8887 iter: 127 00:50:08 -4.59 -3.19 -520.237238 2 1 +2.0981 iter: 128 00:51:05 -3.89 -3.08 -520.222947 2 1 +1.1752 iter: 129 00:52:02 -4.28 -3.06 -520.227942 3 1 +1.3092 iter: 130 00:52:59 -4.40 -3.08 -520.229159 2 1 +1.2483 iter: 131 00:53:56 -4.38 -3.19 -520.241803 3 1 +1.1554 iter: 132 00:54:53 -4.90 -3.16 -520.243309 3 1 +1.1413 iter: 133 00:55:50 -4.99 -3.14 -520.256616 3 1 +1.1256 iter: 134 00:56:48 -4.66 -2.93 -520.249879 3 1 +1.0239 iter: 135 00:57:45 -4.54 -3.17 -520.257485 2 1 +0.8912 iter: 136 00:58:42 -4.58 -3.16 -520.259516 2 1 +0.8444 iter: 137 00:59:39 -4.35 -3.19 -520.278059 3 1 +0.5555 iter: 138 01:00:36 -5.27 -3.10 -520.276501 2 1 +0.5824 iter: 139 01:01:33 -4.41 -3.09 -520.289629 2 1 +0.3466 iter: 140 01:02:31 -4.06 -3.04 -520.312570 3 1 +0.3594 iter: 141 01:03:28 -4.61 -2.78 -520.294478 2 1 +0.2350 iter: 142 01:04:25 -4.57 -3.00 -520.301241 2 1 +0.1054 iter: 143 01:05:22 -4.44 -2.95 -520.288677 3 1 +0.3411 iter: 144 01:06:20 -4.58 -3.06 -520.289530 3 1 +0.5552 iter: 145 01:07:17 -4.83 -2.99 -520.298820 3 1 +0.3537 iter: 146 01:08:13 -4.83 -2.95 -520.283192 3 1 +0.4717 iter: 147 01:09:11 -4.81 -3.16 -520.282337 2 1 +0.4039 iter: 148 01:10:07 -4.83 -3.23 -520.280299 3 1 +0.4519 iter: 149 01:11:05 -4.90 -3.27 -520.280534 2 1 +0.4958 iter: 150 01:12:02 -5.25 -3.21 -520.283044 2 1 +0.4028 iter: 151 01:12:59 -5.57 -3.23 -520.279783 2 1 +0.4459 iter: 152 01:13:56 -5.41 -3.32 -520.280938 2 1 +0.4069 iter: 153 01:14:53 -5.16 -3.33 -520.278630 2 1 +0.4687 iter: 154 01:15:50 -4.89 -3.35 -520.282595 2 1 +0.5513 iter: 155 01:16:47 -5.02 -3.12 -520.281342 2 1 +0.4193 iter: 156 01:17:44 -5.10 -3.28 -520.277601 2 1 +0.4726 iter: 157 01:18:41 -5.28 -3.51 -520.279197 2 1 +0.4316 iter: 158 01:19:38 -5.19 -3.48 -520.276532 2 1 +0.5029 iter: 159 01:20:35 -5.10 -3.51 -520.276205 2 1 +0.5393 iter: 160 01:21:32 -5.30 -3.42 -520.276174 2 1 +0.5224 iter: 161 01:22:29 -5.80 -3.47 -520.276380 2 1 +0.5003 iter: 162 01:23:27 -5.76 -3.50 -520.277074 2 1 +0.4846 iter: 163 01:24:24 -5.50 -3.45 -520.277538 2 1 +0.4635 iter: 164 01:25:21 -4.85 -3.50 -520.277835 2 1 +0.4995 iter: 165 01:26:18 -4.85 -3.41 -520.278745 2 1 +0.5107 iter: 166 01:27:15 -4.95 -3.38 -520.279558 2 1 +0.5171 iter: 167 01:28:12 -5.13 -3.34 -520.284567 2 1 +0.5329 iter: 168 01:29:09 -5.34 -3.11 -520.281910 2 1 +0.4750 iter: 169 01:30:06 -5.18 -3.27 -520.277170 3 1 +0.5196 iter: 170 01:31:03 -4.98 -3.36 -520.275814 2 1 +0.5545 iter: 171 01:32:01 -5.51 -3.41 -520.275891 2 1 +0.5722 iter: 172 01:32:58 -5.47 -3.39 -520.280583 2 1 +0.5191 iter: 173 01:33:55 -5.34 -3.25 -520.275799 2 1 +0.5749 iter: 174 01:34:52 -5.30 -3.55 -520.276409 2 1 +0.5899 iter: 175 01:35:49 -5.20 -3.58 -520.275205 2 1 +0.5666 iter: 176 01:36:46 -4.92 -3.56 -520.276997 2 1 +0.5540 iter: 177 01:37:43 -5.34 -3.40 -520.275295 2 1 +0.5923 iter: 178 01:38:40 -5.60 -3.57 -520.274935 2 1 +0.6100 iter: 179 01:39:37 -6.07 -3.62 -520.274690 2 1 +0.5904 iter: 180 01:40:34 -5.47 -3.63 -520.276080 2 1 +0.5435 iter: 181 01:41:31 -5.22 -3.59 -520.275042 2 1 +0.6444 iter: 182 01:42:29 -5.27 -3.60 -520.275291 2 1 +0.7091 iter: 183 01:43:26 -5.10 -3.60 -520.275318 2 1 +0.8753 iter: 184 01:44:23 -5.66 -3.72 -520.275419 2 1 +0.8304 iter: 185 01:45:20 -5.57 -3.78 -520.275108 2 1 +0.9068 iter: 186 01:46:17 -5.33 -3.76 -520.274983 2 1 +0.9723 iter: 187 01:47:14 -5.66 -3.70 -520.275293 2 1 +0.9839 iter: 188 01:48:11 -6.26 -3.71 -520.275368 2 1 +0.9648 iter: 189 01:49:08 -6.42 -3.73 -520.275502 2 1 +0.9623 iter: 190 01:50:05 -6.05 -3.72 -520.275763 2 1 +0.9804 iter: 191 01:51:02 -5.95 -3.49 -520.274937 2 1 +0.9588 iter: 192 01:51:59 -6.10 -3.89 -520.275030 2 1 +0.9529 iter: 193 01:52:56 -5.75 -3.98 -520.274801 2 1 +0.9707 iter: 194 01:53:53 -5.46 -4.03 -520.275454 2 1 +0.9752 iter: 195 01:54:51 -6.18 -3.78 -520.274942 2 1 +0.9782 iter: 196 01:55:48 -6.37 -3.95 -520.275100 2 1 +0.9721 iter: 197 01:56:45 -6.41 -4.05 -520.274869 2 1 +0.9786 Converged after 197 iterations. Dipole moment: (-57.012025, -50.392053, -0.309099) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.973998) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011941) 1 O ( 0.000000, 0.000000, 0.004964) 2 O ( 0.000000, 0.000000, 0.020315) 3 O ( 0.000000, 0.000000, 0.020333) 4 O ( 0.000000, 0.000000, -0.015157) 5 O ( 0.000000, 0.000000, -0.013584) 6 O ( 0.000000, 0.000000, 0.002570) 7 O ( 0.000000, 0.000000, 0.002595) 8 O ( 0.000000, 0.000000, 0.032422) 9 O ( 0.000000, 0.000000, 0.024410) 10 O ( 0.000000, 0.000000, 0.007496) 11 O ( 0.000000, 0.000000, 0.007470) 12 O ( 0.000000, 0.000000, -0.176592) 13 O ( 0.000000, 0.000000, 0.046038) 14 O ( 0.000000, 0.000000, 0.017677) 15 O ( 0.000000, 0.000000, 0.006655) 16 O ( 0.000000, 0.000000, 0.016289) 17 O ( 0.000000, 0.000000, 0.016284) 18 O ( 0.000000, 0.000000, -0.014019) 19 O ( 0.000000, 0.000000, -0.013903) 20 O ( 0.000000, 0.000000, 0.000195) 21 O ( 0.000000, 0.000000, 0.000182) 22 O ( 0.000000, 0.000000, 0.035741) 23 O ( 0.000000, 0.000000, 0.013678) 24 O ( 0.000000, 0.000000, 0.002755) 25 O ( 0.000000, 0.000000, 0.002707) 26 O ( 0.000000, 0.000000, -0.195956) 27 O ( 0.000000, 0.000000, 0.062549) 28 O ( 0.000000, 0.000000, 0.063070) 29 O ( 0.000000, 0.000000, 0.014167) 30 O ( 0.000000, 0.000000, 0.001825) 31 O ( 0.000000, 0.000000, 0.009073) 32 O ( 0.000000, 0.000000, 0.009068) 33 O ( 0.000000, 0.000000, -0.008933) 34 O ( 0.000000, 0.000000, -0.003216) 35 O ( 0.000000, 0.000000, 0.000348) 36 O ( 0.000000, 0.000000, 0.000367) 37 O ( 0.000000, 0.000000, 0.028386) 38 O ( 0.000000, 0.000000, 0.006976) 39 O ( 0.000000, 0.000000, 0.004945) 40 O ( 0.000000, 0.000000, 0.004968) 41 O ( 0.000000, 0.000000, 0.049365) 42 O ( 0.000000, 0.000000, 0.009182) 43 O ( 0.000000, 0.000000, 0.009127) 44 O ( 0.000000, 0.000000, -0.035980) 45 O ( 0.000000, 0.000000, -0.113577) 46 O ( 0.000000, 0.000000, 0.075344) 47 Ru ( 0.000000, 0.000000, 0.204688) 48 Ru ( 0.000000, 0.000000, -0.843623) 49 Ru ( 0.000000, 0.000000, 0.027464) 50 Ru ( 0.000000, 0.000000, -0.097649) 51 Ru ( 0.000000, 0.000000, 0.291222) 52 Ru ( 0.000000, 0.000000, -0.173827) 53 Ru ( 0.000000, 0.000000, -0.193696) 54 Ru ( 0.000000, 0.000000, -0.900471) 55 Ru ( 0.000000, 0.000000, 0.443658) 56 Ru ( 0.000000, 0.000000, -0.021366) 57 Ru ( 0.000000, 0.000000, 0.060796) 58 Ru ( 0.000000, 0.000000, -0.030519) 59 Ru ( 0.000000, 0.000000, 0.169723) 60 Ru ( 0.000000, 0.000000, -0.076384) 61 Ru ( 0.000000, 0.000000, 1.193288) 62 Ru ( 0.000000, 0.000000, -0.000227) 63 Ru ( 0.000000, 0.000000, 0.586918) 64 Ru ( 0.000000, 0.000000, -0.009303) 65 Ru ( 0.000000, 0.000000, -0.044154) 66 Ru ( 0.000000, 0.000000, -0.024428) 67 Ru ( 0.000000, 0.000000, 0.032125) 68 Ru ( 0.000000, 0.000000, -0.048996) 69 O ( 0.000000, 0.000000, -0.025596) 70 O ( 0.000000, 0.000000, -0.112049) 71 O ( 0.000000, 0.000000, 0.046085) 72 Ni ( 0.000000, 0.000000, 0.195134) 73 Ni ( 0.000000, 0.000000, 0.301713) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +379.154884 Potential: -538.871383 External: +0.000000 XC: -384.356815 Entropy (-ST): -0.406725 Local: +24.001808 -------------------------- Free energy: -520.478232 Extrapolated: -520.274869 Dipole-layer corrected work functions: 5.673012, 6.610792 eV Spin contamination: 3.853922 electrons Fermi level: -6.14190 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21625 0.27188 -6.21915 0.27473 0 341 -6.20118 0.25531 -6.16504 0.20456 0 342 -6.14809 0.17697 -6.11583 0.12417 0 343 -6.11953 0.12999 -6.10567 0.10879 1 340 -6.23406 0.28778 -6.19702 0.25023 1 341 -6.18021 0.22756 -6.10529 0.10824 1 342 -6.16670 0.20716 -6.06908 0.06300 1 343 -6.08193 0.07719 -6.04606 0.04274 No gap Forces in eV/Ang: 0 O 0.00004 0.03274 -0.36051 1 O -0.00044 -0.07434 0.52184 2 O -0.54122 0.00263 -0.68576 3 O 0.54119 0.00273 -0.68574 4 O -0.00694 0.25146 -0.03340 5 O -0.00104 0.07253 0.41486 6 O 0.01476 -0.00064 -0.07396 7 O -0.01476 -0.00154 -0.07415 8 O 0.00652 -0.14997 -0.07445 9 O -0.00372 0.04748 -0.02746 10 O 0.01456 -0.01065 0.01985 11 O -0.00854 -0.01317 0.02133 12 O 0.00316 -0.02778 0.15714 13 O -0.01826 0.18279 0.73500 14 O -0.00013 -0.03098 -0.32607 15 O 0.00020 0.05936 0.48880 16 O -0.37932 -0.02211 -0.67720 17 O 0.37932 -0.02213 -0.67723 18 O -0.00273 -0.01117 0.02717 19 O -0.00071 -0.09620 0.38138 20 O -0.02291 -0.01538 -0.04682 21 O 0.02234 -0.01526 -0.04747 22 O 0.00415 0.16033 -0.01405 23 O -0.00041 0.06261 -0.09251 24 O 0.00277 0.01457 0.02503 25 O -0.00503 0.01556 0.02803 26 O 0.00249 0.14043 0.33753 27 O -0.07453 -0.00032 0.72825 28 O 0.08518 -0.01398 0.73006 29 O 0.00019 -0.01399 -0.35004 30 O 0.00020 0.01867 0.29543 31 O -0.54050 0.02335 -0.68401 32 O 0.54038 0.02319 -0.68394 33 O -0.00515 -0.21484 -0.17892 34 O -0.00175 0.00610 0.54764 35 O -0.01240 0.00991 -0.04698 36 O 0.01230 0.01037 -0.04641 37 O -0.00107 0.01436 -0.04044 38 O -0.00318 -0.05831 0.15332 39 O 0.04495 0.00297 0.01217 40 O -0.04468 0.00719 0.01834 41 O 0.00232 0.00219 0.01825 42 O -0.00845 -0.01224 0.04932 43 O 0.00644 -0.00547 0.04081 44 O -0.00025 0.07435 1.27635 45 O -0.00001 -0.21577 1.41848 46 O 0.00012 0.13577 1.47210 47 Ru 0.00003 -0.04228 1.70258 48 Ru 0.00019 -0.02790 -2.57583 49 Ru 0.00139 0.04901 0.44486 50 Ru 0.00049 0.01041 -0.32536 51 Ru 0.00123 0.00376 -0.00637 52 Ru -0.00131 -0.43724 0.49242 53 Ru 0.00235 0.02568 -0.22950 54 Ru 0.00663 -0.35105 -0.27234 55 Ru 0.00004 0.02596 1.63898 56 Ru -0.00017 -0.00894 -2.11520 57 Ru -0.00059 -0.03401 0.42760 58 Ru 0.00031 0.06481 -0.35458 59 Ru 0.00121 0.00461 -0.03143 60 Ru -0.00448 0.55683 0.40024 61 Ru 0.00191 -0.13380 -3.64302 62 Ru 0.00011 0.00661 1.69371 63 Ru 0.00014 0.02949 -2.34918 64 Ru 0.00002 -0.01074 0.43409 65 Ru -0.00006 -0.06549 -0.33220 66 Ru 0.00414 0.00149 -0.01716 67 Ru -0.00384 -0.12780 0.01885 68 Ru 0.00548 -0.20228 -0.40578 69 O -0.00031 0.02207 0.26578 70 O 0.00124 0.01079 0.21742 71 O 0.03113 0.18477 0.71530 72 Ni -0.00009 0.03218 -0.07256 73 Ni 0.00512 0.16580 -0.07433 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO 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 3.197993 0.005149 20.164020 ( 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 -0.002281 0.025166 23.359032 ( 0.0000, 0.0000, 0.0000) 9 O 3.196659 0.006643 22.721499 ( 0.0000, 0.0000, 0.0000) 10 O 1.243340 1.550558 21.416179 ( 0.0000, 0.0000, 0.0000) 11 O 5.150449 1.551014 21.416013 ( 0.0000, 0.0000, 0.0000) 12 O -0.006168 0.067720 25.803841 ( 0.0000, 0.0000, 0.0000) 13 O 4.408776 1.555292 24.674030 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197153 3.102113 20.166482 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002277 3.076654 23.355781 ( 0.0000, 0.0000, 0.0000) 23 O 3.194322 3.099922 22.715934 ( 0.0000, 0.0000, 0.0000) 24 O 1.246482 4.650769 21.409600 ( 0.0000, 0.0000, 0.0000) 25 O 5.146373 4.649989 21.408426 ( 0.0000, 0.0000, 0.0000) 26 O -0.006848 3.038063 25.802337 ( 0.0000, 0.0000, 0.0000) 27 O 4.410738 4.693772 24.578474 ( 0.0000, 0.0000, 0.0000) 28 O 1.974299 4.693022 24.575811 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197556 6.214012 20.176680 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004006 6.215659 23.307348 ( 0.0000, 0.0000, 0.0000) 38 O 3.196172 6.215943 22.635876 ( 0.0000, 0.0000, 0.0000) 39 O 1.247064 7.781565 21.411624 ( 0.0000, 0.0000, 0.0000) 40 O 5.146105 7.781844 21.410056 ( 0.0000, 0.0000, 0.0000) 41 O -0.004174 6.213898 25.710376 ( 0.0000, 0.0000, 0.0000) 42 O 4.412329 7.733027 24.577849 ( 0.0000, 0.0000, 0.0000) 43 O 1.975584 7.736106 24.575649 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000990 -0.003582 21.440343 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197058 1.546696 21.461807 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193792 -0.038044 24.847914 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004255 1.547229 24.731536 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000937 3.107917 21.438420 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196491 4.662421 21.448913 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192968 3.138018 24.808724 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001288 6.215804 21.450310 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196872 7.774929 21.445540 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193221 6.210283 24.927936 ( 0.0000, 0.0000, 0.0000) 69 O 3.180953 6.200138 26.610820 ( 0.0000, 0.0000, 0.0000) 70 O 3.199247 -0.045494 26.544731 ( 0.0000, 0.0000, 0.0000) 71 O 1.979956 1.554058 24.678108 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003780 7.732914 24.575133 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004372 4.697710 24.572246 ( 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 01:58:59 -2.11 +inf -521.120305 3 1 +0.4975 iter: 2 01:59:56 -2.35 -2.17 -529.558905 4 1 +1.3176 iter: 3 02:00:54 -2.77 -1.64 -520.763058 4 1 +1.3758 iter: 4 02:01:51 -2.87 -2.35 -520.462949 3 1 +1.1346 iter: 5 02:02:48 -3.67 -2.90 -520.456013 3 1 +1.0403 iter: 6 02:03:45 -4.12 -3.02 -520.455596 3 1 +0.9474 iter: 7 02:04:42 -4.37 -3.17 -520.460508 3 1 +0.9211 iter: 8 02:05:40 -4.62 -3.12 -520.464232 2 1 +0.7845 iter: 9 02:06:37 -4.91 -3.13 -520.457804 2 1 +0.8226 iter: 10 02:07:34 -4.84 -3.36 -520.458202 3 1 +0.7795 iter: 11 02:08:31 -4.81 -3.42 -520.460027 3 1 +0.6956 iter: 12 02:09:29 -5.22 -3.44 -520.462564 2 1 +0.6471 iter: 13 02:10:26 -5.48 -3.35 -520.460004 2 1 +0.6827 iter: 14 02:11:23 -5.24 -3.46 -520.459949 3 1 +0.6469 iter: 15 02:12:20 -5.21 -3.56 -520.461417 2 1 +0.6561 iter: 16 02:13:17 -5.20 -3.57 -520.462352 2 1 +0.6590 iter: 17 02:14:14 -5.50 -3.53 -520.463302 2 1 +0.6304 iter: 18 02:15:11 -5.78 -3.55 -520.462150 2 1 +0.6564 iter: 19 02:16:08 -5.61 -3.61 -520.460994 2 1 +0.6754 iter: 20 02:17:05 -5.69 -3.63 -520.463458 2 1 +0.6159 iter: 21 02:18:02 -5.86 -3.45 -520.461587 2 1 +0.6414 iter: 22 02:18:59 -5.59 -3.69 -520.462785 2 1 +0.6118 iter: 23 02:19:56 -4.42 -3.67 -520.459239 2 1 +0.7634 iter: 24 02:20:53 -4.80 -3.70 -520.460864 2 1 +0.7853 iter: 25 02:21:51 -5.67 -3.49 -520.460509 2 1 +0.7620 iter: 26 02:22:48 -5.37 -3.60 -520.459324 2 1 +0.7292 iter: 27 02:23:45 -5.88 -3.68 -520.458777 2 1 +0.7539 iter: 28 02:24:42 -5.66 -3.65 -520.461704 2 1 +0.7148 iter: 29 02:25:39 -5.62 -3.37 -520.458513 2 1 +0.7468 iter: 30 02:26:36 -5.81 -3.77 -520.458746 2 1 +0.7374 iter: 31 02:27:33 -5.94 -3.84 -520.458287 2 1 +0.7457 iter: 32 02:28:30 -5.34 -3.89 -520.457441 2 1 +0.7779 iter: 33 02:29:27 -5.45 -3.67 -520.457451 2 1 +0.7821 iter: 34 02:30:24 -5.61 -3.66 -520.457111 2 1 +0.7782 iter: 35 02:31:21 -5.46 -3.73 -520.456338 3 1 +0.7761 iter: 36 02:32:18 -6.02 -3.82 -520.455997 2 1 +0.7787 iter: 37 02:33:15 -5.88 -3.89 -520.456682 2 1 +0.7750 iter: 38 02:34:12 -5.80 -3.80 -520.455467 2 1 +0.7798 iter: 39 02:35:09 -5.79 -3.92 -520.455112 2 1 +0.7895 iter: 40 02:36:06 -6.00 -3.84 -520.455217 2 1 +0.7928 iter: 41 02:37:03 -6.34 -3.90 -520.455737 2 1 +0.7860 iter: 42 02:38:00 -5.37 -3.88 -520.454025 2 1 +0.8167 iter: 43 02:38:57 -5.34 -3.81 -520.454036 2 1 +0.8373 iter: 44 02:39:54 -5.43 -3.65 -520.453694 2 1 +0.8528 iter: 45 02:40:51 -5.85 -3.72 -520.454196 2 1 +0.8437 iter: 46 02:41:48 -5.49 -3.66 -520.459091 2 1 +0.8270 iter: 47 02:42:45 -5.36 -3.22 -520.453849 2 1 +0.8442 iter: 48 02:43:42 -5.53 -3.82 -520.454532 2 1 +0.8464 iter: 49 02:44:39 -5.75 -3.84 -520.453830 2 1 +0.8530 iter: 50 02:45:36 -5.66 -3.86 -520.454069 2 1 +0.8639 iter: 51 02:46:33 -6.24 -3.88 -520.454283 2 1 +0.8732 iter: 52 02:47:30 -6.05 -3.77 -520.455632 2 1 +0.8675 iter: 53 02:48:27 -6.23 -3.61 -520.454288 2 1 +0.8801 iter: 54 02:49:24 -6.51 -3.92 -520.454197 2 1 +0.8941 iter: 55 02:50:21 -6.35 -3.91 -520.454448 2 1 +0.9199 iter: 56 02:51:18 -6.02 -3.93 -520.453961 2 1 +0.8674 iter: 57 02:52:16 -6.00 -3.90 -520.455589 2 1 +0.8934 iter: 58 02:53:12 -5.89 -3.66 -520.453822 2 1 +0.8614 iter: 59 02:54:10 -5.67 -4.01 -520.453542 2 1 +0.8383 iter: 60 02:55:06 -5.32 -4.09 -520.454817 2 1 +0.9089 iter: 61 02:56:04 -6.00 -4.04 -520.455498 2 1 +0.9038 iter: 62 02:57:01 -5.65 -3.86 -520.454561 2 1 +0.9269 iter: 63 02:57:58 -5.85 -3.99 -520.454965 2 1 +0.9436 iter: 64 02:58:55 -5.80 -3.95 -520.455711 2 1 +0.9783 iter: 65 02:59:52 -5.97 -3.61 -520.455646 2 1 +0.9773 iter: 66 03:00:49 -6.31 -3.94 -520.455383 2 1 +0.9946 iter: 67 03:01:46 -6.11 -3.93 -520.455468 2 1 +1.0317 iter: 68 03:02:43 -6.48 -3.99 -520.455432 2 1 +1.0311 iter: 69 03:03:40 -6.28 -3.98 -520.456104 2 1 +1.0469 iter: 70 03:04:37 -6.28 -3.77 -520.455305 2 1 +1.0410 iter: 71 03:05:34 -6.42 -4.08 -520.455129 2 1 +1.0489 Converged after 71 iterations. Dipole moment: (-57.026292, -50.591836, -0.324844) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.026234) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012376) 1 O ( 0.000000, 0.000000, 0.006374) 2 O ( 0.000000, 0.000000, 0.018548) 3 O ( 0.000000, 0.000000, 0.018566) 4 O ( 0.000000, 0.000000, -0.013479) 5 O ( 0.000000, 0.000000, -0.013632) 6 O ( 0.000000, 0.000000, 0.002711) 7 O ( 0.000000, 0.000000, 0.002734) 8 O ( 0.000000, 0.000000, 0.033077) 9 O ( 0.000000, 0.000000, 0.023019) 10 O ( 0.000000, 0.000000, 0.007863) 11 O ( 0.000000, 0.000000, 0.007833) 12 O ( 0.000000, 0.000000, -0.178139) 13 O ( 0.000000, 0.000000, 0.044235) 14 O ( 0.000000, 0.000000, 0.016031) 15 O ( 0.000000, 0.000000, 0.007504) 16 O ( 0.000000, 0.000000, 0.013711) 17 O ( 0.000000, 0.000000, 0.013704) 18 O ( 0.000000, 0.000000, -0.012865) 19 O ( 0.000000, 0.000000, -0.013957) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, -0.000015) 22 O ( 0.000000, 0.000000, 0.035768) 23 O ( 0.000000, 0.000000, 0.014646) 24 O ( 0.000000, 0.000000, 0.003480) 25 O ( 0.000000, 0.000000, 0.003446) 26 O ( 0.000000, 0.000000, -0.196781) 27 O ( 0.000000, 0.000000, 0.060024) 28 O ( 0.000000, 0.000000, 0.060720) 29 O ( 0.000000, 0.000000, 0.014315) 30 O ( 0.000000, 0.000000, 0.002781) 31 O ( 0.000000, 0.000000, 0.009556) 32 O ( 0.000000, 0.000000, 0.009557) 33 O ( 0.000000, 0.000000, -0.007360) 34 O ( 0.000000, 0.000000, -0.002951) 35 O ( 0.000000, 0.000000, 0.000493) 36 O ( 0.000000, 0.000000, 0.000507) 37 O ( 0.000000, 0.000000, 0.027965) 38 O ( 0.000000, 0.000000, 0.007240) 39 O ( 0.000000, 0.000000, 0.004916) 40 O ( 0.000000, 0.000000, 0.004949) 41 O ( 0.000000, 0.000000, 0.051610) 42 O ( 0.000000, 0.000000, 0.009452) 43 O ( 0.000000, 0.000000, 0.009390) 44 O ( 0.000000, 0.000000, -0.042304) 45 O ( 0.000000, 0.000000, -0.096345) 46 O ( 0.000000, 0.000000, 0.085114) 47 Ru ( 0.000000, 0.000000, 0.230537) 48 Ru ( 0.000000, 0.000000, -0.832536) 49 Ru ( 0.000000, 0.000000, 0.035611) 50 Ru ( 0.000000, 0.000000, -0.091797) 51 Ru ( 0.000000, 0.000000, 0.283340) 52 Ru ( 0.000000, 0.000000, -0.171926) 53 Ru ( 0.000000, 0.000000, -0.169832) 54 Ru ( 0.000000, 0.000000, -0.889750) 55 Ru ( 0.000000, 0.000000, 0.366372) 56 Ru ( 0.000000, 0.000000, 0.124576) 57 Ru ( 0.000000, 0.000000, 0.056476) 58 Ru ( 0.000000, 0.000000, -0.025755) 59 Ru ( 0.000000, 0.000000, 0.176347) 60 Ru ( 0.000000, 0.000000, -0.062146) 61 Ru ( 0.000000, 0.000000, 1.094415) 62 Ru ( 0.000000, 0.000000, -0.007668) 63 Ru ( 0.000000, 0.000000, 0.524307) 64 Ru ( 0.000000, 0.000000, -0.011797) 65 Ru ( 0.000000, 0.000000, -0.044588) 66 Ru ( 0.000000, 0.000000, -0.031901) 67 Ru ( 0.000000, 0.000000, 0.039276) 68 Ru ( 0.000000, 0.000000, -0.047891) 69 O ( 0.000000, 0.000000, -0.024617) 70 O ( 0.000000, 0.000000, -0.100592) 71 O ( 0.000000, 0.000000, 0.044214) 72 Ni ( 0.000000, 0.000000, 0.223212) 73 Ni ( 0.000000, 0.000000, 0.295600) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +379.617391 Potential: -539.369501 External: +0.000000 XC: -384.437140 Entropy (-ST): -0.407128 Local: +23.937684 -------------------------- Free energy: -520.658693 Extrapolated: -520.455129 Dipole-layer corrected work functions: 5.676620, 6.662168 eV Spin contamination: 3.697445 electrons Fermi level: -6.16939 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.24617 0.27427 -6.23591 0.26363 0 341 -6.23602 0.26375 -6.19598 0.20996 0 342 -6.17318 0.17298 -6.14316 0.12391 0 343 -6.15038 0.13535 -6.12766 0.10089 1 340 -6.27246 0.29570 -6.22794 0.25444 1 341 -6.20804 0.22805 -6.13439 0.11060 1 342 -6.19296 0.20523 -6.09796 0.06443 1 343 -6.10933 0.07709 -6.07212 0.04168 No gap Forces in eV/Ang: 0 O 0.00002 0.03336 -0.35179 1 O -0.00039 -0.08070 0.52151 2 O -0.55884 -0.00411 -0.68966 3 O 0.55879 -0.00402 -0.68965 4 O -0.00652 0.20525 0.02959 5 O -0.00104 0.06845 0.41711 6 O 0.01160 0.00169 -0.08110 7 O -0.01163 0.00080 -0.08144 8 O 0.00621 -0.14918 -0.05503 9 O -0.00363 0.04105 0.03597 10 O 0.00907 -0.01016 0.04022 11 O -0.00406 -0.01263 0.04140 12 O 0.00216 -0.02709 0.10935 13 O 0.02957 0.14097 0.62089 14 O -0.00013 -0.02900 -0.33874 15 O 0.00022 0.06881 0.50605 16 O -0.39632 -0.01972 -0.67940 17 O 0.39632 -0.01973 -0.67941 18 O -0.00262 -0.01116 0.06314 19 O -0.00072 -0.09534 0.37780 20 O -0.02388 -0.01856 -0.05169 21 O 0.02328 -0.01847 -0.05243 22 O 0.00571 0.14348 0.01837 23 O 0.00040 0.06345 0.14887 24 O 0.01022 0.02008 0.03358 25 O -0.01214 0.02081 0.03676 26 O -0.00035 0.05950 0.19134 27 O -0.03677 0.01171 0.63991 28 O 0.04210 -0.00927 0.63639 29 O 0.00017 -0.01370 -0.34634 30 O 0.00016 0.01719 0.30289 31 O -0.50701 0.02770 -0.68315 32 O 0.50688 0.02754 -0.68308 33 O -0.00512 -0.17796 -0.12067 34 O -0.00172 0.01281 0.54995 35 O -0.01198 0.01087 -0.04366 36 O 0.01181 0.01134 -0.04322 37 O -0.00054 0.00438 -0.04219 38 O -0.00304 -0.04071 0.20871 39 O 0.05212 0.00379 0.00955 40 O -0.05258 0.00745 0.01500 41 O 0.00261 0.01695 -0.00296 42 O -0.00098 0.00159 0.04441 43 O -0.00041 0.00754 0.03628 44 O -0.00026 0.08353 1.28915 45 O 0.00001 -0.19008 1.39778 46 O 0.00013 0.09948 1.46652 47 Ru 0.00003 -0.03111 1.69578 48 Ru 0.00018 0.00448 -2.58568 49 Ru 0.00116 0.05149 0.44241 50 Ru 0.00050 0.01622 -0.32622 51 Ru 0.00112 -0.01419 -0.04379 52 Ru -0.00086 -0.29478 0.22905 53 Ru 0.00267 -0.05636 0.03897 54 Ru 0.00466 -0.16227 -0.09051 55 Ru 0.00004 0.02484 1.66473 56 Ru -0.00015 -0.03168 -2.15692 57 Ru -0.00070 -0.02548 0.48286 58 Ru 0.00027 0.05587 -0.35361 59 Ru 0.00063 0.00619 -0.06430 60 Ru -0.00352 0.37085 0.17476 61 Ru 0.00781 -0.14635 -3.42875 62 Ru 0.00013 -0.00181 1.69161 63 Ru 0.00017 0.02189 -2.32146 64 Ru 0.00006 -0.02251 0.41259 65 Ru 0.00000 -0.06381 -0.33737 66 Ru 0.00250 -0.00165 -0.03004 67 Ru -0.00305 -0.08741 -0.03300 68 Ru 0.00115 -0.09763 -0.04155 69 O 0.00204 0.02858 -0.02839 70 O -0.00018 0.00653 0.02963 71 O -0.01873 0.14535 0.58959 72 Ni 0.00055 0.01809 -0.04456 73 Ni 0.00465 0.11034 -0.03297 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO 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 3.197917 0.007564 20.164319 ( 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 -0.002209 0.023433 23.358380 ( 0.0000, 0.0000, 0.0000) 9 O 3.196616 0.007125 22.721872 ( 0.0000, 0.0000, 0.0000) 10 O 1.243449 1.550440 21.416632 ( 0.0000, 0.0000, 0.0000) 11 O 5.150399 1.550867 21.416479 ( 0.0000, 0.0000, 0.0000) 12 O -0.006142 0.067405 25.805144 ( 0.0000, 0.0000, 0.0000) 13 O 4.409086 1.556958 24.681319 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197122 3.101983 20.167190 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002212 3.078331 23.355972 ( 0.0000, 0.0000, 0.0000) 23 O 3.194326 3.100659 22.717494 ( 0.0000, 0.0000, 0.0000) 24 O 1.246596 4.650998 21.409984 ( 0.0000, 0.0000, 0.0000) 25 O 5.146237 4.650227 21.408847 ( 0.0000, 0.0000, 0.0000) 26 O -0.006850 3.038811 25.804661 ( 0.0000, 0.0000, 0.0000) 27 O 4.410285 4.693900 24.585966 ( 0.0000, 0.0000, 0.0000) 28 O 1.974817 4.692911 24.583266 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197496 6.211920 20.175238 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004013 6.215717 23.306859 ( 0.0000, 0.0000, 0.0000) 38 O 3.196137 6.215458 22.638261 ( 0.0000, 0.0000, 0.0000) 39 O 1.247664 7.781608 21.411737 ( 0.0000, 0.0000, 0.0000) 40 O 5.145500 7.781930 21.410233 ( 0.0000, 0.0000, 0.0000) 41 O -0.004144 6.214085 25.710356 ( 0.0000, 0.0000, 0.0000) 42 O 4.412313 7.733036 24.578368 ( 0.0000, 0.0000, 0.0000) 43 O 1.975584 7.736185 24.576073 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000977 -0.003734 21.439860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197048 1.543174 21.464650 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193822 -0.038641 24.848179 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004200 1.545213 24.730358 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000929 3.107988 21.437696 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196450 4.666857 21.451099 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193054 3.136328 24.768760 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001258 6.215787 21.449970 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196836 7.773886 21.445193 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193238 6.209076 24.927200 ( 0.0000, 0.0000, 0.0000) 69 O 3.180975 6.200465 26.610696 ( 0.0000, 0.0000, 0.0000) 70 O 3.199246 -0.045415 26.545207 ( 0.0000, 0.0000, 0.0000) 71 O 1.979774 1.555774 24.685042 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003774 7.733133 24.574596 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004318 4.699030 24.571834 ( 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 03:07:46 -2.19 +inf -520.751211 4 1 +1.3868 iter: 2 03:08:43 -2.86 -2.56 -521.750076 3 1 +0.5878 iter: 3 03:09:40 -3.27 -2.05 -520.633556 3 1 +1.1113 iter: 4 03:10:37 -4.10 -2.91 -520.615662 3 1 +1.0548 iter: 5 03:11:34 -4.47 -3.24 -520.615271 2 1 +1.0527 iter: 6 03:12:31 -4.77 -3.24 -520.614733 2 1 +1.0223 iter: 7 03:13:28 -5.36 -3.44 -520.613490 2 1 +1.0349 iter: 8 03:14:25 -5.07 -3.48 -520.613339 3 1 +1.0247 iter: 9 03:15:22 -5.41 -3.43 -520.613151 2 1 +1.0249 iter: 10 03:16:19 -4.92 -3.58 -520.613827 3 1 +1.0315 iter: 11 03:17:16 -5.07 -3.58 -520.614730 2 1 +1.0479 iter: 12 03:18:13 -5.22 -3.50 -520.615559 2 1 +1.0746 iter: 13 03:19:10 -5.38 -3.40 -520.614079 2 1 +1.0300 iter: 14 03:20:07 -5.30 -3.50 -520.614983 2 1 +1.1007 iter: 15 03:21:04 -5.38 -3.44 -520.613368 2 1 +1.1199 iter: 16 03:22:01 -5.67 -3.60 -520.615603 2 1 +1.1359 iter: 17 03:22:58 -5.74 -3.42 -520.613915 2 1 +1.1410 iter: 18 03:23:55 -5.51 -3.63 -520.614056 2 1 +1.1623 iter: 19 03:24:52 -5.46 -3.71 -520.614277 3 1 +1.1916 iter: 20 03:25:49 -5.61 -3.79 -520.615041 2 1 +1.2055 iter: 21 03:26:46 -6.29 -3.67 -520.614474 2 1 +1.1987 iter: 22 03:27:43 -6.00 -3.80 -520.614276 2 1 +1.1957 iter: 23 03:28:40 -5.86 -3.89 -520.613972 2 1 +1.1983 iter: 24 03:29:37 -6.11 -3.89 -520.614504 2 1 +1.2052 iter: 25 03:30:34 -6.17 -3.74 -520.613973 2 1 +1.1986 iter: 26 03:31:31 -6.25 -3.98 -520.614254 2 1 +1.1909 iter: 27 03:32:28 -6.33 -4.01 -520.614054 2 1 +1.2055 Converged after 27 iterations. Dipole moment: (-57.038305, -50.664914, -0.332649) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.199755) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012329) 1 O ( 0.000000, 0.000000, 0.008641) 2 O ( 0.000000, 0.000000, 0.019027) 3 O ( 0.000000, 0.000000, 0.019045) 4 O ( 0.000000, 0.000000, -0.011996) 5 O ( 0.000000, 0.000000, -0.013839) 6 O ( 0.000000, 0.000000, 0.002720) 7 O ( 0.000000, 0.000000, 0.002744) 8 O ( 0.000000, 0.000000, 0.033375) 9 O ( 0.000000, 0.000000, 0.021571) 10 O ( 0.000000, 0.000000, 0.008066) 11 O ( 0.000000, 0.000000, 0.008035) 12 O ( 0.000000, 0.000000, -0.180788) 13 O ( 0.000000, 0.000000, 0.041659) 14 O ( 0.000000, 0.000000, 0.016210) 15 O ( 0.000000, 0.000000, 0.009055) 16 O ( 0.000000, 0.000000, 0.012759) 17 O ( 0.000000, 0.000000, 0.012751) 18 O ( 0.000000, 0.000000, -0.012561) 19 O ( 0.000000, 0.000000, -0.013785) 20 O ( 0.000000, 0.000000, -0.000270) 21 O ( 0.000000, 0.000000, -0.000292) 22 O ( 0.000000, 0.000000, 0.035278) 23 O ( 0.000000, 0.000000, 0.017669) 24 O ( 0.000000, 0.000000, 0.003885) 25 O ( 0.000000, 0.000000, 0.003865) 26 O ( 0.000000, 0.000000, -0.196564) 27 O ( 0.000000, 0.000000, 0.056064) 28 O ( 0.000000, 0.000000, 0.056910) 29 O ( 0.000000, 0.000000, 0.013970) 30 O ( 0.000000, 0.000000, 0.005627) 31 O ( 0.000000, 0.000000, 0.008762) 32 O ( 0.000000, 0.000000, 0.008768) 33 O ( 0.000000, 0.000000, -0.006474) 34 O ( 0.000000, 0.000000, -0.002904) 35 O ( 0.000000, 0.000000, 0.000385) 36 O ( 0.000000, 0.000000, 0.000394) 37 O ( 0.000000, 0.000000, 0.029343) 38 O ( 0.000000, 0.000000, 0.006965) 39 O ( 0.000000, 0.000000, 0.004930) 40 O ( 0.000000, 0.000000, 0.004967) 41 O ( 0.000000, 0.000000, 0.049870) 42 O ( 0.000000, 0.000000, 0.009530) 43 O ( 0.000000, 0.000000, 0.009465) 44 O ( 0.000000, 0.000000, -0.036513) 45 O ( 0.000000, 0.000000, -0.075398) 46 O ( 0.000000, 0.000000, 0.102039) 47 Ru ( 0.000000, 0.000000, 0.241883) 48 Ru ( 0.000000, 0.000000, -0.800575) 49 Ru ( 0.000000, 0.000000, 0.038349) 50 Ru ( 0.000000, 0.000000, -0.089932) 51 Ru ( 0.000000, 0.000000, 0.277855) 52 Ru ( 0.000000, 0.000000, -0.166335) 53 Ru ( 0.000000, 0.000000, -0.151293) 54 Ru ( 0.000000, 0.000000, -0.885417) 55 Ru ( 0.000000, 0.000000, 0.365136) 56 Ru ( 0.000000, 0.000000, 0.265231) 57 Ru ( 0.000000, 0.000000, 0.044552) 58 Ru ( 0.000000, 0.000000, -0.023683) 59 Ru ( 0.000000, 0.000000, 0.179010) 60 Ru ( 0.000000, 0.000000, -0.045397) 61 Ru ( 0.000000, 0.000000, 0.967338) 62 Ru ( 0.000000, 0.000000, -0.039257) 63 Ru ( 0.000000, 0.000000, 0.544584) 64 Ru ( 0.000000, 0.000000, -0.023287) 65 Ru ( 0.000000, 0.000000, -0.040351) 66 Ru ( 0.000000, 0.000000, -0.037980) 67 Ru ( 0.000000, 0.000000, 0.035617) 68 Ru ( 0.000000, 0.000000, -0.043625) 69 O ( 0.000000, 0.000000, -0.022114) 70 O ( 0.000000, 0.000000, -0.090947) 71 O ( 0.000000, 0.000000, 0.041565) 72 Ni ( 0.000000, 0.000000, 0.264142) 73 Ni ( 0.000000, 0.000000, 0.295905) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +380.448846 Potential: -540.127809 External: +0.000000 XC: -384.670081 Entropy (-ST): -0.408734 Local: +23.939357 -------------------------- Free energy: -520.818422 Extrapolated: -520.614054 Dipole-layer corrected work functions: 5.676072, 6.685299 eV Spin contamination: 3.572973 electrons Fermi level: -6.18069 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26380 0.28018 -6.23060 0.24357 0 341 -6.25309 0.26990 -6.20868 0.21214 0 342 -6.18525 0.17426 -6.15682 0.12763 0 343 -6.16608 0.14250 -6.13319 0.09297 1 340 -6.28941 0.29931 -6.23982 0.25515 1 341 -6.22025 0.22936 -6.14394 0.10804 1 342 -6.20700 0.20954 -6.10971 0.06491 1 343 -6.12465 0.08196 -6.07915 0.03867 No gap Forces in eV/Ang: 0 O 0.00003 0.03074 -0.34769 1 O -0.00031 -0.03735 0.49905 2 O -0.56178 -0.00605 -0.68987 3 O 0.56171 -0.00598 -0.68985 4 O -0.00555 0.13778 0.05462 5 O -0.00108 0.06452 0.41783 6 O 0.00705 0.00404 -0.09308 7 O -0.00712 0.00314 -0.09359 8 O 0.00513 -0.13572 -0.04808 9 O -0.00314 0.01424 0.08540 10 O 0.00013 -0.00195 0.05722 11 O 0.00322 -0.00402 0.05822 12 O 0.00153 -0.02313 0.07694 13 O 0.03643 0.07402 0.45179 14 O -0.00013 -0.02494 -0.34065 15 O 0.00024 0.03700 0.48726 16 O -0.41011 -0.02046 -0.68068 17 O 0.41011 -0.02047 -0.68067 18 O -0.00237 -0.01727 0.11928 19 O -0.00078 -0.09331 0.37320 20 O -0.02074 -0.02083 -0.05653 21 O 0.02014 -0.02079 -0.05737 22 O 0.00546 0.11290 0.04121 23 O 0.00343 0.05111 0.03511 24 O 0.01651 0.01570 0.04210 25 O -0.01829 0.01635 0.04535 26 O -0.00182 0.00414 0.08126 27 O -0.00706 0.03957 0.54708 28 O 0.00330 0.02349 0.53418 29 O 0.00017 -0.01309 -0.34378 30 O 0.00010 0.00622 0.34797 31 O -0.49105 0.03042 -0.68099 32 O 0.49093 0.03026 -0.68092 33 O -0.00448 -0.11310 -0.09239 34 O -0.00170 0.02005 0.54864 35 O -0.00973 0.01096 -0.03588 36 O 0.00949 0.01145 -0.03563 37 O -0.00021 -0.00607 -0.05707 38 O -0.00229 -0.00846 0.22150 39 O 0.05108 0.00150 0.00375 40 O -0.05268 0.00400 0.00801 41 O 0.00301 0.04318 -0.01494 42 O -0.00248 0.00139 0.03869 43 O 0.00178 0.00553 0.03137 44 O -0.00023 0.10215 1.30266 45 O 0.00000 -0.18144 1.36828 46 O 0.00005 0.07174 1.44630 47 Ru 0.00001 -0.02955 1.69058 48 Ru 0.00012 0.02549 -2.56443 49 Ru 0.00096 0.04733 0.44645 50 Ru 0.00051 0.01698 -0.32886 51 Ru 0.00108 -0.01567 -0.04750 52 Ru -0.00027 -0.17027 0.08646 53 Ru 0.00185 -0.10119 0.05310 54 Ru 0.00414 -0.06462 0.00137 55 Ru 0.00005 0.02487 1.67240 56 Ru -0.00011 -0.01181 -2.19415 57 Ru -0.00080 -0.01376 0.51910 58 Ru 0.00025 0.05142 -0.35649 59 Ru 0.00020 0.00053 -0.06160 60 Ru -0.00283 0.23515 0.06245 61 Ru 0.01372 -0.17822 -3.18331 62 Ru 0.00014 -0.00450 1.69352 63 Ru 0.00021 -0.01650 -2.32111 64 Ru 0.00016 -0.03070 0.39438 65 Ru 0.00003 -0.06225 -0.34118 66 Ru 0.00118 -0.00914 -0.02546 67 Ru -0.00227 -0.07209 -0.04280 68 Ru -0.00093 -0.00358 0.00320 69 O 0.00235 0.04730 -0.05750 70 O -0.00072 -0.01039 0.01861 71 O -0.05401 0.07988 0.44643 72 Ni 0.00093 0.01141 -0.02764 73 Ni 0.00393 0.06819 -0.03043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO 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 3.197848 0.009295 20.164921 ( 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 -0.002145 0.021748 23.357752 ( 0.0000, 0.0000, 0.0000) 9 O 3.196578 0.007285 22.722885 ( 0.0000, 0.0000, 0.0000) 10 O 1.243451 1.550424 21.417331 ( 0.0000, 0.0000, 0.0000) 11 O 5.150439 1.550825 21.417191 ( 0.0000, 0.0000, 0.0000) 12 O -0.006122 0.067119 25.806155 ( 0.0000, 0.0000, 0.0000) 13 O 4.409467 1.557884 24.686986 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197093 3.101760 20.168682 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002147 3.079740 23.356456 ( 0.0000, 0.0000, 0.0000) 23 O 3.194371 3.101283 22.717393 ( 0.0000, 0.0000, 0.0000) 24 O 1.246796 4.651180 21.410505 ( 0.0000, 0.0000, 0.0000) 25 O 5.146014 4.650418 21.409409 ( 0.0000, 0.0000, 0.0000) 26 O -0.006870 3.038942 25.805810 ( 0.0000, 0.0000, 0.0000) 27 O 4.410163 4.694405 24.592864 ( 0.0000, 0.0000, 0.0000) 28 O 1.974891 4.693232 24.590001 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197441 6.210512 20.174012 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004016 6.215647 23.306132 ( 0.0000, 0.0000, 0.0000) 38 O 3.196109 6.215357 22.640951 ( 0.0000, 0.0000, 0.0000) 39 O 1.248290 7.781623 21.411782 ( 0.0000, 0.0000, 0.0000) 40 O 5.144855 7.781976 21.410331 ( 0.0000, 0.0000, 0.0000) 41 O -0.004106 6.214628 25.710193 ( 0.0000, 0.0000, 0.0000) 42 O 4.412267 7.733029 24.578855 ( 0.0000, 0.0000, 0.0000) 43 O 1.975620 7.736229 24.576468 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000963 -0.003901 21.439326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197045 1.540932 21.466032 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193844 -0.039814 24.848395 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004145 1.544185 24.730161 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000926 3.107986 21.436985 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196414 4.669973 21.452148 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193222 3.134085 24.728823 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001242 6.215670 21.449679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196807 7.772931 21.444736 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193231 6.208953 24.926660 ( 0.0000, 0.0000, 0.0000) 69 O 3.181000 6.201066 26.610453 ( 0.0000, 0.0000, 0.0000) 70 O 3.199238 -0.045556 26.545752 ( 0.0000, 0.0000, 0.0000) 71 O 1.979146 1.556770 24.690689 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003763 7.733293 24.574220 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004269 4.699933 24.571385 ( 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 03:34:40 -2.17 +inf -523.883888 3 1 +2.0113 iter: 2 03:35:37 -1.82 -1.87 -563.041280 4 1 +0.7856 iter: 3 03:36:34 -1.99 -1.33 -521.497373 4 1 +1.9126 iter: 4 03:37:31 -3.06 -2.15 -520.713499 3 1 +1.2495 iter: 5 03:38:29 -3.78 -2.74 -520.709809 3 1 +1.1692 iter: 6 03:39:26 -3.60 -2.87 -520.747608 2 1 +0.8854 iter: 7 03:40:23 -3.54 -2.95 -520.786430 3 1 +0.8944 iter: 8 03:41:20 -4.14 -2.74 -520.739461 3 1 +0.8300 iter: 9 03:42:17 -4.44 -3.18 -520.737406 2 1 +0.8446 iter: 10 03:43:13 -4.57 -3.30 -520.742266 2 1 +0.8279 iter: 11 03:44:11 -4.44 -3.37 -520.748951 3 1 +0.8166 iter: 12 03:45:08 -4.10 -3.38 -520.763016 3 1 +0.8236 iter: 13 03:46:05 -4.99 -3.24 -520.764009 2 1 +0.8376 iter: 14 03:47:01 -4.82 -3.19 -520.764340 2 1 +0.8514 iter: 15 03:47:59 -4.66 -3.24 -520.761822 2 1 +0.9069 iter: 16 03:48:56 -5.15 -3.11 -520.757934 2 1 +0.9236 iter: 17 03:49:53 -5.21 -3.25 -520.757153 2 1 +0.9638 iter: 18 03:50:51 -5.28 -3.27 -520.756957 2 1 +0.9507 iter: 19 03:51:48 -5.42 -3.29 -520.755589 2 1 +0.9979 iter: 20 03:52:45 -5.19 -3.40 -520.755816 2 1 +1.0457 iter: 21 03:53:42 -5.41 -3.39 -520.754994 2 1 +1.0644 iter: 22 03:54:39 -5.27 -3.47 -520.755237 2 1 +1.1052 iter: 23 03:55:36 -5.58 -3.43 -520.754167 2 1 +1.1103 iter: 24 03:56:33 -5.66 -3.55 -520.754343 2 1 +1.1271 iter: 25 03:57:30 -5.43 -3.53 -520.753243 3 1 +1.1175 iter: 26 03:58:28 -5.48 -3.69 -520.752952 2 1 +1.1363 iter: 27 03:59:25 -5.63 -3.79 -520.752669 2 1 +1.1496 iter: 28 04:00:22 -5.96 -3.86 -520.753335 2 1 +1.1431 iter: 29 04:01:19 -6.06 -3.70 -520.752547 2 1 +1.1669 iter: 30 04:02:16 -6.26 -3.82 -520.752511 2 1 +1.1728 iter: 31 04:03:13 -5.86 -3.89 -520.752495 2 1 +1.2045 iter: 32 04:04:10 -5.36 -3.91 -520.752704 2 1 +1.1171 iter: 33 04:05:07 -5.53 -3.92 -520.753893 2 1 +1.1024 iter: 34 04:06:04 -6.07 -3.62 -520.752600 2 1 +1.1269 iter: 35 04:07:01 -6.40 -4.03 -520.752511 2 1 +1.1343 Converged after 35 iterations. Dipole moment: (-57.050100, -50.593953, -0.342255) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.120775) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011285) 1 O ( 0.000000, 0.000000, 0.008457) 2 O ( 0.000000, 0.000000, 0.017117) 3 O ( 0.000000, 0.000000, 0.017137) 4 O ( 0.000000, 0.000000, -0.010260) 5 O ( 0.000000, 0.000000, -0.013136) 6 O ( 0.000000, 0.000000, 0.002766) 7 O ( 0.000000, 0.000000, 0.002789) 8 O ( 0.000000, 0.000000, 0.033020) 9 O ( 0.000000, 0.000000, 0.021476) 10 O ( 0.000000, 0.000000, 0.007832) 11 O ( 0.000000, 0.000000, 0.007799) 12 O ( 0.000000, 0.000000, -0.185128) 13 O ( 0.000000, 0.000000, 0.039190) 14 O ( 0.000000, 0.000000, 0.014101) 15 O ( 0.000000, 0.000000, 0.008807) 16 O ( 0.000000, 0.000000, 0.010477) 17 O ( 0.000000, 0.000000, 0.010468) 18 O ( 0.000000, 0.000000, -0.011618) 19 O ( 0.000000, 0.000000, -0.013052) 20 O ( 0.000000, 0.000000, -0.000460) 21 O ( 0.000000, 0.000000, -0.000487) 22 O ( 0.000000, 0.000000, 0.034246) 23 O ( 0.000000, 0.000000, 0.018679) 24 O ( 0.000000, 0.000000, 0.003860) 25 O ( 0.000000, 0.000000, 0.003846) 26 O ( 0.000000, 0.000000, -0.194018) 27 O ( 0.000000, 0.000000, 0.052137) 28 O ( 0.000000, 0.000000, 0.053069) 29 O ( 0.000000, 0.000000, 0.013400) 30 O ( 0.000000, 0.000000, 0.006346) 31 O ( 0.000000, 0.000000, 0.007428) 32 O ( 0.000000, 0.000000, 0.007437) 33 O ( 0.000000, 0.000000, -0.005386) 34 O ( 0.000000, 0.000000, -0.001961) 35 O ( 0.000000, 0.000000, 0.000236) 36 O ( 0.000000, 0.000000, 0.000241) 37 O ( 0.000000, 0.000000, 0.028128) 38 O ( 0.000000, 0.000000, 0.007035) 39 O ( 0.000000, 0.000000, 0.004654) 40 O ( 0.000000, 0.000000, 0.004690) 41 O ( 0.000000, 0.000000, 0.049643) 42 O ( 0.000000, 0.000000, 0.010166) 43 O ( 0.000000, 0.000000, 0.010100) 44 O ( 0.000000, 0.000000, -0.033251) 45 O ( 0.000000, 0.000000, -0.071543) 46 O ( 0.000000, 0.000000, 0.109872) 47 Ru ( 0.000000, 0.000000, 0.226856) 48 Ru ( 0.000000, 0.000000, -0.823347) 49 Ru ( 0.000000, 0.000000, 0.039079) 50 Ru ( 0.000000, 0.000000, -0.084242) 51 Ru ( 0.000000, 0.000000, 0.264761) 52 Ru ( 0.000000, 0.000000, -0.159561) 53 Ru ( 0.000000, 0.000000, -0.140667) 54 Ru ( 0.000000, 0.000000, -0.883441) 55 Ru ( 0.000000, 0.000000, 0.330542) 56 Ru ( 0.000000, 0.000000, 0.303503) 57 Ru ( 0.000000, 0.000000, 0.041420) 58 Ru ( 0.000000, 0.000000, -0.023442) 59 Ru ( 0.000000, 0.000000, 0.179960) 60 Ru ( 0.000000, 0.000000, -0.042482) 61 Ru ( 0.000000, 0.000000, 0.893334) 62 Ru ( 0.000000, 0.000000, -0.065584) 63 Ru ( 0.000000, 0.000000, 0.582281) 64 Ru ( 0.000000, 0.000000, -0.027193) 65 Ru ( 0.000000, 0.000000, -0.035193) 66 Ru ( 0.000000, 0.000000, -0.048101) 67 Ru ( 0.000000, 0.000000, 0.045193) 68 Ru ( 0.000000, 0.000000, -0.042206) 69 O ( 0.000000, 0.000000, -0.020270) 70 O ( 0.000000, 0.000000, -0.085818) 71 O ( 0.000000, 0.000000, 0.039012) 72 Ni ( 0.000000, 0.000000, 0.303494) 73 Ni ( 0.000000, 0.000000, 0.269038) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +381.539989 Potential: -541.070511 External: +0.000000 XC: -384.960238 Entropy (-ST): -0.409012 Local: +23.942754 -------------------------- Free energy: -520.957017 Extrapolated: -520.752511 Dipole-layer corrected work functions: 5.673442, 6.711813 eV Spin contamination: 3.563126 electrons Fermi level: -6.19263 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27648 0.28083 -6.24206 0.24294 0 341 -6.26423 0.26908 -6.22255 0.21510 0 342 -6.19443 0.16968 -6.17274 0.13396 0 343 -6.17677 0.14046 -6.14375 0.09113 1 340 -6.30168 0.29951 -6.25379 0.25754 1 341 -6.22889 0.22458 -6.16058 0.11502 1 342 -6.21574 0.20451 -6.12425 0.06767 1 343 -6.13488 0.07987 -6.09244 0.03961 No gap Forces in eV/Ang: 0 O 0.00002 0.03145 -0.34279 1 O -0.00022 -0.02953 0.49649 2 O -0.56780 -0.00417 -0.69271 3 O 0.56773 -0.00410 -0.69271 4 O -0.00527 0.12195 0.07824 5 O -0.00108 0.06303 0.41935 6 O 0.00132 0.00604 -0.09611 7 O -0.00140 0.00513 -0.09677 8 O 0.00454 -0.14823 -0.03740 9 O -0.00327 0.02468 0.09037 10 O -0.00720 -0.00334 0.05738 11 O 0.01046 -0.00533 0.05805 12 O 0.00023 0.00407 0.05664 13 O 0.04232 0.07624 0.37228 14 O -0.00013 -0.02387 -0.34229 15 O 0.00027 0.02668 0.46511 16 O -0.42025 -0.02345 -0.68045 17 O 0.42024 -0.02348 -0.68041 18 O -0.00254 -0.01820 0.10163 19 O -0.00085 -0.09083 0.37487 20 O -0.02221 -0.02373 -0.05969 21 O 0.02161 -0.02374 -0.06063 22 O 0.00494 0.11055 0.04922 23 O 0.00448 0.03320 0.17667 24 O 0.01554 0.01793 0.03739 25 O -0.01692 0.01859 0.04086 26 O -0.00380 -0.00064 0.05758 27 O -0.00411 0.00995 0.50746 28 O 0.00560 0.00036 0.49194 29 O 0.00017 -0.01312 -0.33588 30 O 0.00007 0.00935 0.36414 31 O -0.49492 0.03195 -0.68164 32 O 0.49479 0.03179 -0.68155 33 O -0.00417 -0.10204 -0.06193 34 O -0.00174 0.02753 0.54683 35 O -0.00846 0.01140 -0.03408 36 O 0.00819 0.01192 -0.03397 37 O -0.00010 0.00321 -0.05679 38 O -0.00122 -0.01712 0.22627 39 O 0.05092 0.00116 -0.00071 40 O -0.05287 0.00348 0.00267 41 O 0.00376 0.04103 -0.02891 42 O 0.00955 0.00079 0.03761 43 O -0.01009 0.00426 0.03050 44 O -0.00018 0.10143 1.32787 45 O -0.00001 -0.18876 1.38398 46 O -0.00003 0.08195 1.48216 47 Ru 0.00001 -0.02237 1.69049 48 Ru 0.00009 0.01186 -2.56394 49 Ru 0.00071 0.05718 0.46363 50 Ru 0.00051 0.01992 -0.32939 51 Ru 0.00077 -0.01926 -0.04287 52 Ru -0.00018 -0.15827 -0.03553 53 Ru -0.00040 -0.13306 0.12929 54 Ru 0.00185 -0.02858 0.12180 55 Ru 0.00004 0.02970 1.68133 56 Ru -0.00009 -0.01218 -2.17564 57 Ru -0.00089 -0.01285 0.56290 58 Ru 0.00025 0.04494 -0.35774 59 Ru 0.00010 0.00083 -0.05809 60 Ru -0.00236 0.19584 -0.03557 61 Ru 0.00320 -0.11091 -2.81838 62 Ru 0.00016 -0.01717 1.69320 63 Ru 0.00017 -0.00248 -2.32191 64 Ru 0.00016 -0.04128 0.39510 65 Ru 0.00006 -0.06315 -0.34371 66 Ru 0.00037 -0.02322 -0.01755 67 Ru -0.00201 -0.03855 -0.03228 68 Ru -0.00249 0.04395 0.08696 69 O 0.00302 0.05134 -0.07705 70 O -0.00097 -0.01264 -0.00651 71 O -0.08010 0.08232 0.40607 72 Ni 0.00116 0.00124 -0.01777 73 Ni 0.00314 0.05721 -0.01110 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197773 0.011076 20.165894 ( 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 -0.002082 0.019646 23.357183 ( 0.0000, 0.0000, 0.0000) 9 O 3.196531 0.007637 22.724034 ( 0.0000, 0.0000, 0.0000) 10 O 1.243349 1.550382 21.418102 ( 0.0000, 0.0000, 0.0000) 11 O 5.150588 1.550755 21.417972 ( 0.0000, 0.0000, 0.0000) 12 O -0.006118 0.067204 25.807045 ( 0.0000, 0.0000, 0.0000) 13 O 4.409940 1.559023 24.692352 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197057 3.101496 20.170055 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002082 3.081323 23.357089 ( 0.0000, 0.0000, 0.0000) 23 O 3.194436 3.101722 22.719220 ( 0.0000, 0.0000, 0.0000) 24 O 1.247000 4.651416 21.411014 ( 0.0000, 0.0000, 0.0000) 25 O 5.145790 4.650664 21.409967 ( 0.0000, 0.0000, 0.0000) 26 O -0.006918 3.039109 25.806921 ( 0.0000, 0.0000, 0.0000) 27 O 4.410027 4.694510 24.600182 ( 0.0000, 0.0000, 0.0000) 28 O 1.975060 4.693234 24.597104 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197382 6.209032 20.173022 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004018 6.215720 23.305318 ( 0.0000, 0.0000, 0.0000) 38 O 3.196093 6.215086 22.644014 ( 0.0000, 0.0000, 0.0000) 39 O 1.248989 7.781635 21.411769 ( 0.0000, 0.0000, 0.0000) 40 O 5.144128 7.782021 21.410367 ( 0.0000, 0.0000, 0.0000) 41 O -0.004053 6.215190 25.709820 ( 0.0000, 0.0000, 0.0000) 42 O 4.412391 7.733000 24.579395 ( 0.0000, 0.0000, 0.0000) 43 O 1.975488 7.736249 24.576908 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000952 -0.004126 21.438828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197041 1.538409 21.466038 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193835 -0.041535 24.849535 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004116 1.543361 24.731563 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000924 3.107988 21.436263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196378 4.673118 21.452096 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193246 3.132583 24.688852 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001234 6.215329 21.449480 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196778 7.772314 21.444430 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193205 6.209409 24.926958 ( 0.0000, 0.0000, 0.0000) 69 O 3.181037 6.201797 26.610167 ( 0.0000, 0.0000, 0.0000) 70 O 3.199228 -0.045741 26.546169 ( 0.0000, 0.0000, 0.0000) 71 O 1.978096 1.557989 24.696630 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003748 7.733336 24.573913 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004224 4.700853 24.571129 ( 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 04:09:13 -2.18 +inf -521.202482 4 1 +1.7361 iter: 2 04:10:10 -2.59 -2.36 -525.472187 3 1 +0.8567 iter: 3 04:11:07 -2.86 -1.73 -520.881196 3 1 +1.2917 iter: 4 04:12:04 -3.72 -2.98 -520.875124 2 1 +1.2092 iter: 5 04:13:01 -4.19 -3.19 -520.875183 3 1 +1.1421 iter: 6 04:13:59 -4.45 -3.32 -520.880143 3 1 +1.0742 iter: 7 04:14:55 -4.78 -3.27 -520.878370 2 1 +1.0878 iter: 8 04:15:52 -5.03 -3.35 -520.877372 2 1 +1.0843 iter: 9 04:16:50 -4.92 -3.49 -520.876897 2 1 +1.0967 iter: 10 04:17:47 -5.04 -3.53 -520.877835 2 1 +1.1233 iter: 11 04:18:44 -5.62 -3.47 -520.877549 2 1 +1.1180 iter: 12 04:19:41 -5.60 -3.39 -520.876595 2 1 +1.1284 iter: 13 04:20:38 -5.41 -3.64 -520.876445 2 1 +1.1287 iter: 14 04:21:35 -5.42 -3.73 -520.876779 2 1 +1.1359 iter: 15 04:22:32 -5.53 -3.74 -520.876355 2 1 +1.1061 iter: 16 04:23:29 -5.51 -3.49 -520.875697 3 1 +1.0980 iter: 17 04:24:26 -6.22 -3.88 -520.875664 2 1 +1.1022 iter: 18 04:25:23 -5.83 -3.94 -520.876128 2 1 +1.1171 iter: 19 04:26:21 -5.61 -3.95 -520.876525 2 1 +1.1373 iter: 20 04:27:18 -5.58 -3.86 -520.876930 2 1 +1.1559 iter: 21 04:28:15 -6.08 -3.81 -520.877200 2 1 +1.1358 iter: 22 04:29:12 -5.66 -3.75 -520.878080 2 1 +1.1766 iter: 23 04:30:09 -6.16 -3.69 -520.877160 2 1 +1.1647 iter: 24 04:31:06 -6.27 -3.81 -520.876759 2 1 +1.1627 iter: 25 04:32:02 -6.20 -3.86 -520.877300 2 1 +1.1635 iter: 26 04:32:59 -6.08 -3.69 -520.876744 2 1 +1.1720 iter: 27 04:33:56 -5.82 -3.90 -520.876586 2 1 +1.1769 iter: 28 04:34:53 -6.24 -3.94 -520.876719 2 1 +1.1786 iter: 29 04:35:51 -6.33 -4.03 -520.876675 2 1 +1.1815 Converged after 29 iterations. Dipole moment: (-57.059638, -50.493491, -0.347518) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.176019) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011902) 1 O ( 0.000000, 0.000000, 0.009633) 2 O ( 0.000000, 0.000000, 0.017607) 3 O ( 0.000000, 0.000000, 0.017628) 4 O ( 0.000000, 0.000000, -0.008849) 5 O ( 0.000000, 0.000000, -0.012899) 6 O ( 0.000000, 0.000000, 0.002846) 7 O ( 0.000000, 0.000000, 0.002865) 8 O ( 0.000000, 0.000000, 0.032181) 9 O ( 0.000000, 0.000000, 0.019536) 10 O ( 0.000000, 0.000000, 0.007406) 11 O ( 0.000000, 0.000000, 0.007376) 12 O ( 0.000000, 0.000000, -0.188051) 13 O ( 0.000000, 0.000000, 0.035183) 14 O ( 0.000000, 0.000000, 0.014061) 15 O ( 0.000000, 0.000000, 0.008804) 16 O ( 0.000000, 0.000000, 0.008535) 17 O ( 0.000000, 0.000000, 0.008526) 18 O ( 0.000000, 0.000000, -0.010452) 19 O ( 0.000000, 0.000000, -0.012543) 20 O ( 0.000000, 0.000000, -0.000759) 21 O ( 0.000000, 0.000000, -0.000791) 22 O ( 0.000000, 0.000000, 0.032978) 23 O ( 0.000000, 0.000000, 0.019606) 24 O ( 0.000000, 0.000000, 0.003976) 25 O ( 0.000000, 0.000000, 0.003977) 26 O ( 0.000000, 0.000000, -0.189403) 27 O ( 0.000000, 0.000000, 0.047332) 28 O ( 0.000000, 0.000000, 0.048337) 29 O ( 0.000000, 0.000000, 0.012149) 30 O ( 0.000000, 0.000000, 0.008274) 31 O ( 0.000000, 0.000000, 0.006787) 32 O ( 0.000000, 0.000000, 0.006801) 33 O ( 0.000000, 0.000000, -0.004383) 34 O ( 0.000000, 0.000000, -0.001944) 35 O ( 0.000000, 0.000000, 0.000270) 36 O ( 0.000000, 0.000000, 0.000271) 37 O ( 0.000000, 0.000000, 0.028655) 38 O ( 0.000000, 0.000000, 0.006744) 39 O ( 0.000000, 0.000000, 0.004435) 40 O ( 0.000000, 0.000000, 0.004474) 41 O ( 0.000000, 0.000000, 0.050617) 42 O ( 0.000000, 0.000000, 0.010404) 43 O ( 0.000000, 0.000000, 0.010330) 44 O ( 0.000000, 0.000000, -0.040054) 45 O ( 0.000000, 0.000000, -0.048903) 46 O ( 0.000000, 0.000000, 0.118548) 47 Ru ( 0.000000, 0.000000, 0.263777) 48 Ru ( 0.000000, 0.000000, -0.820248) 49 Ru ( 0.000000, 0.000000, 0.043842) 50 Ru ( 0.000000, 0.000000, -0.082756) 51 Ru ( 0.000000, 0.000000, 0.247948) 52 Ru ( 0.000000, 0.000000, -0.159978) 53 Ru ( 0.000000, 0.000000, -0.116966) 54 Ru ( 0.000000, 0.000000, -0.878706) 55 Ru ( 0.000000, 0.000000, 0.306610) 56 Ru ( 0.000000, 0.000000, 0.468903) 57 Ru ( 0.000000, 0.000000, 0.036197) 58 Ru ( 0.000000, 0.000000, -0.020631) 59 Ru ( 0.000000, 0.000000, 0.178155) 60 Ru ( 0.000000, 0.000000, -0.034934) 61 Ru ( 0.000000, 0.000000, 0.804960) 62 Ru ( 0.000000, 0.000000, -0.109286) 63 Ru ( 0.000000, 0.000000, 0.510603) 64 Ru ( 0.000000, 0.000000, -0.034598) 65 Ru ( 0.000000, 0.000000, -0.028391) 66 Ru ( 0.000000, 0.000000, -0.050864) 67 Ru ( 0.000000, 0.000000, 0.047814) 68 Ru ( 0.000000, 0.000000, -0.038362) 69 O ( 0.000000, 0.000000, -0.016739) 70 O ( 0.000000, 0.000000, -0.072447) 71 O ( 0.000000, 0.000000, 0.034890) 72 Ni ( 0.000000, 0.000000, 0.342986) 73 Ni ( 0.000000, 0.000000, 0.249600) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +382.396619 Potential: -541.769930 External: +0.000000 XC: -385.242696 Entropy (-ST): -0.410918 Local: +23.944792 -------------------------- Free energy: -521.082134 Extrapolated: -520.876675 Dipole-layer corrected work functions: 5.673106, 6.727448 eV Spin contamination: 3.502486 electrons Fermi level: -6.20028 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28986 0.28571 -6.24033 0.23006 0 341 -6.27404 0.27128 -6.23035 0.21533 0 342 -6.20239 0.17019 -6.18713 0.14487 0 343 -6.18526 0.14182 -6.15208 0.09203 1 340 -6.31019 0.30003 -6.25835 0.25387 1 341 -6.23486 0.22211 -6.16890 0.11602 1 342 -6.22342 0.20456 -6.13341 0.06932 1 343 -6.14476 0.08260 -6.10043 0.03984 No gap Forces in eV/Ang: 0 O 0.00001 0.03384 -0.33981 1 O -0.00017 -0.03131 0.46666 2 O -0.57032 -0.00494 -0.69666 3 O 0.57025 -0.00489 -0.69665 4 O -0.00466 0.08413 0.08097 5 O -0.00109 0.05992 0.42131 6 O -0.00033 0.00716 -0.09687 7 O 0.00025 0.00625 -0.09768 8 O 0.00399 -0.13821 -0.02969 9 O -0.00400 0.01852 0.10510 10 O -0.01496 -0.00004 0.05655 11 O 0.01757 -0.00183 0.05669 12 O -0.00228 0.01629 0.06139 13 O 0.04501 0.05917 0.29901 14 O -0.00013 -0.02131 -0.35081 15 O 0.00029 0.00985 0.49882 16 O -0.44858 -0.02012 -0.68346 17 O 0.44854 -0.02015 -0.68338 18 O -0.00280 -0.02339 0.09131 19 O -0.00094 -0.08831 0.37376 20 O -0.01863 -0.02598 -0.05811 21 O 0.01804 -0.02603 -0.05915 22 O 0.00412 0.09512 0.05096 23 O 0.00489 0.01166 0.05738 24 O 0.01715 0.01459 0.03207 25 O -0.01819 0.01527 0.03543 26 O -0.00670 -0.00550 0.03737 27 O 0.00584 -0.02422 0.46555 28 O 0.01411 -0.03031 0.45095 29 O 0.00015 -0.01447 -0.33276 30 O 0.00006 0.02600 0.39186 31 O -0.46536 0.02899 -0.68253 32 O 0.46526 0.02883 -0.68245 33 O -0.00366 -0.05961 -0.04343 34 O -0.00182 0.03524 0.54491 35 O -0.01002 0.01241 -0.03149 36 O 0.00971 0.01296 -0.03155 37 O 0.00037 -0.02033 -0.06162 38 O 0.00095 -0.00769 0.22822 39 O 0.04949 -0.00185 -0.00838 40 O -0.05184 -0.00001 -0.00619 41 O 0.00428 0.05069 -0.02279 42 O 0.00227 0.00474 0.03118 43 O -0.00266 0.00690 0.02436 44 O -0.00016 0.11149 1.33045 45 O -0.00001 -0.14496 1.34686 46 O 0.00000 0.02848 1.44101 47 Ru -0.00000 -0.02783 1.68387 48 Ru 0.00005 0.03689 -2.54408 49 Ru 0.00051 0.05638 0.45212 50 Ru 0.00050 0.01781 -0.33387 51 Ru 0.00058 -0.01775 -0.02899 52 Ru 0.00024 -0.09950 -0.10379 53 Ru -0.00267 -0.13891 0.12455 54 Ru -0.00205 0.01856 0.18886 55 Ru 0.00003 0.02885 1.69174 56 Ru -0.00007 -0.02463 -2.25721 57 Ru -0.00098 -0.00092 0.58944 58 Ru 0.00026 0.04153 -0.36032 59 Ru 0.00002 -0.00487 -0.04320 60 Ru -0.00183 0.13914 -0.09306 61 Ru -0.00405 -0.08604 -2.41311 62 Ru 0.00017 -0.01074 1.68931 63 Ru 0.00016 -0.01167 -2.28026 64 Ru 0.00019 -0.05200 0.38133 65 Ru 0.00008 -0.06047 -0.34955 66 Ru -0.00033 -0.02868 -0.01764 67 Ru -0.00190 -0.03509 -0.01644 68 Ru -0.00273 0.08416 0.09184 69 O 0.00361 0.06147 -0.04888 70 O -0.00067 -0.01624 0.00999 71 O -0.08019 0.06739 0.33295 72 Ni 0.00106 -0.00389 -0.00939 73 Ni 0.00229 0.04325 -0.00906 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197696 0.012576 20.167047 ( 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 -0.002016 0.017370 23.356643 ( 0.0000, 0.0000, 0.0000) 9 O 3.196466 0.007961 22.725572 ( 0.0000, 0.0000, 0.0000) 10 O 1.243114 1.550381 21.418971 ( 0.0000, 0.0000, 0.0000) 11 O 5.150869 1.550725 21.418844 ( 0.0000, 0.0000, 0.0000) 12 O -0.006152 0.067488 25.808175 ( 0.0000, 0.0000, 0.0000) 13 O 4.410531 1.560108 24.697513 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197010 3.101111 20.171447 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002020 3.082928 23.357836 ( 0.0000, 0.0000, 0.0000) 23 O 3.194515 3.101898 22.719493 ( 0.0000, 0.0000, 0.0000) 24 O 1.247258 4.651639 21.411514 ( 0.0000, 0.0000, 0.0000) 25 O 5.145514 4.650898 21.410521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007020 3.039255 25.807946 ( 0.0000, 0.0000, 0.0000) 27 O 4.410013 4.694071 24.608042 ( 0.0000, 0.0000, 0.0000) 28 O 1.975414 4.692724 24.604736 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197323 6.207958 20.172153 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004014 6.215429 23.304310 ( 0.0000, 0.0000, 0.0000) 38 O 3.196108 6.214906 22.647586 ( 0.0000, 0.0000, 0.0000) 39 O 1.249778 7.781601 21.411637 ( 0.0000, 0.0000, 0.0000) 40 O 5.143303 7.782019 21.410272 ( 0.0000, 0.0000, 0.0000) 41 O -0.003983 6.215979 25.709497 ( 0.0000, 0.0000, 0.0000) 42 O 4.412415 7.733032 24.579921 ( 0.0000, 0.0000, 0.0000) 43 O 1.975456 7.736318 24.577321 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000943 -0.004364 21.438471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197044 1.536362 21.465047 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193788 -0.043591 24.850786 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004144 1.543114 24.734189 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000922 3.107903 21.435660 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196346 4.675927 21.451188 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193157 3.131247 24.648874 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001235 6.214857 21.449240 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196744 7.771641 21.444326 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193172 6.210515 24.927382 ( 0.0000, 0.0000, 0.0000) 69 O 3.181089 6.202791 26.610271 ( 0.0000, 0.0000, 0.0000) 70 O 3.199221 -0.046001 26.546904 ( 0.0000, 0.0000, 0.0000) 71 O 1.976907 1.559202 24.702426 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003732 7.733308 24.573682 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004186 4.701718 24.570864 ( 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 04:38:03 -2.14 +inf -521.682804 4 1 +1.8927 iter: 2 04:39:00 -2.32 -2.18 -532.069828 3 1 +1.0681 iter: 3 04:39:57 -2.56 -1.56 -521.004247 3 1 +1.3263 iter: 4 04:40:54 -3.50 -2.75 -520.975401 2 1 +1.1633 iter: 5 04:41:51 -4.09 -3.00 -520.968379 3 1 +1.1092 iter: 6 04:42:48 -4.46 -3.13 -520.964190 3 1 +1.0559 iter: 7 04:43:45 -4.65 -3.21 -520.967773 2 1 +1.0518 iter: 8 04:44:42 -4.50 -3.20 -520.970030 2 1 +0.9200 iter: 9 04:45:39 -4.75 -3.31 -520.970284 2 1 +0.9690 iter: 10 04:46:36 -4.54 -3.42 -520.974569 2 1 +0.9775 iter: 11 04:47:33 -4.42 -3.38 -520.980914 2 1 +0.9525 iter: 12 04:48:30 -5.15 -3.28 -520.977073 2 1 +0.9420 iter: 13 04:49:27 -4.96 -3.41 -520.982256 2 1 +0.9499 iter: 14 04:50:24 -4.59 -3.33 -520.989461 2 1 +0.9759 iter: 15 04:51:21 -4.77 -3.21 -520.988219 2 1 +0.9917 iter: 16 04:52:18 -4.89 -3.26 -520.995712 2 1 +1.0373 iter: 17 04:53:15 -5.50 -3.16 -520.988588 2 1 +1.0221 iter: 18 04:54:12 -5.65 -3.26 -520.994492 2 1 +1.0326 iter: 19 04:55:09 -5.17 -3.14 -520.982623 2 1 +1.0400 iter: 20 04:56:06 -5.14 -3.36 -520.981282 2 1 +1.0558 iter: 21 04:57:03 -5.28 -3.40 -520.980866 2 1 +1.0594 iter: 22 04:58:00 -5.32 -3.41 -520.989186 2 1 +1.0760 iter: 23 04:58:57 -5.17 -3.12 -520.980360 3 1 +1.0861 iter: 24 04:59:54 -5.34 -3.52 -520.980359 2 1 +1.1000 iter: 25 05:00:52 -5.02 -3.54 -520.980818 2 1 +1.1659 iter: 26 05:01:51 -5.21 -3.58 -520.980871 2 1 +1.1102 iter: 27 05:02:55 -5.08 -3.43 -520.982460 2 1 +1.1764 iter: 28 05:03:52 -5.31 -3.46 -520.982736 2 1 +1.1693 iter: 29 05:04:49 -5.55 -3.44 -520.981790 2 1 +1.1737 iter: 30 05:05:46 -5.43 -3.57 -520.980808 2 1 +1.1776 iter: 31 05:06:43 -5.90 -3.66 -520.981159 2 1 +1.1760 iter: 32 05:07:40 -5.89 -3.71 -520.981141 2 1 +1.1737 iter: 33 05:08:36 -5.70 -3.72 -520.981228 2 1 +1.1688 iter: 34 05:09:33 -6.35 -3.74 -520.981108 2 1 +1.1667 iter: 35 05:10:30 -6.03 -3.77 -520.982655 2 1 +1.1595 iter: 36 05:11:28 -6.06 -3.54 -520.981089 2 1 +1.1616 iter: 37 05:12:24 -6.31 -3.83 -520.981068 2 1 +1.1596 iter: 38 05:13:21 -6.35 -3.89 -520.981013 1 1 +1.1585 iter: 39 05:14:18 -6.18 -3.93 -520.981392 2 1 +1.1534 iter: 40 05:15:15 -6.63 -3.81 -520.980965 2 1 +1.1547 iter: 41 05:16:12 -6.61 -4.00 -520.981040 2 1 +1.1521 iter: 42 05:17:09 -6.36 -3.99 -520.980986 2 1 +1.1486 iter: 43 05:18:06 -6.27 -4.08 -520.981059 2 1 +1.1447 Converged after 43 iterations. Dipole moment: (-57.062537, -50.322817, -0.352836) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.149145) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012603) 1 O ( 0.000000, 0.000000, 0.009414) 2 O ( 0.000000, 0.000000, 0.017686) 3 O ( 0.000000, 0.000000, 0.017708) 4 O ( 0.000000, 0.000000, -0.006831) 5 O ( 0.000000, 0.000000, -0.012062) 6 O ( 0.000000, 0.000000, 0.002780) 7 O ( 0.000000, 0.000000, 0.002797) 8 O ( 0.000000, 0.000000, 0.031192) 9 O ( 0.000000, 0.000000, 0.018422) 10 O ( 0.000000, 0.000000, 0.006912) 11 O ( 0.000000, 0.000000, 0.006879) 12 O ( 0.000000, 0.000000, -0.193511) 13 O ( 0.000000, 0.000000, 0.030717) 14 O ( 0.000000, 0.000000, 0.013051) 15 O ( 0.000000, 0.000000, 0.008649) 16 O ( 0.000000, 0.000000, 0.004441) 17 O ( 0.000000, 0.000000, 0.004430) 18 O ( 0.000000, 0.000000, -0.009406) 19 O ( 0.000000, 0.000000, -0.011869) 20 O ( 0.000000, 0.000000, -0.001046) 21 O ( 0.000000, 0.000000, -0.001082) 22 O ( 0.000000, 0.000000, 0.032263) 23 O ( 0.000000, 0.000000, 0.020016) 24 O ( 0.000000, 0.000000, 0.004018) 25 O ( 0.000000, 0.000000, 0.004037) 26 O ( 0.000000, 0.000000, -0.183511) 27 O ( 0.000000, 0.000000, 0.041835) 28 O ( 0.000000, 0.000000, 0.042885) 29 O ( 0.000000, 0.000000, 0.009122) 30 O ( 0.000000, 0.000000, 0.009329) 31 O ( 0.000000, 0.000000, 0.004612) 32 O ( 0.000000, 0.000000, 0.004629) 33 O ( 0.000000, 0.000000, -0.003351) 34 O ( 0.000000, 0.000000, -0.001602) 35 O ( 0.000000, 0.000000, -0.000017) 36 O ( 0.000000, 0.000000, -0.000019) 37 O ( 0.000000, 0.000000, 0.028470) 38 O ( 0.000000, 0.000000, 0.006505) 39 O ( 0.000000, 0.000000, 0.004140) 40 O ( 0.000000, 0.000000, 0.004181) 41 O ( 0.000000, 0.000000, 0.048535) 42 O ( 0.000000, 0.000000, 0.011253) 43 O ( 0.000000, 0.000000, 0.011162) 44 O ( 0.000000, 0.000000, -0.035191) 45 O ( 0.000000, 0.000000, -0.039763) 46 O ( 0.000000, 0.000000, 0.127096) 47 Ru ( 0.000000, 0.000000, 0.290180) 48 Ru ( 0.000000, 0.000000, -0.815584) 49 Ru ( 0.000000, 0.000000, 0.041398) 50 Ru ( 0.000000, 0.000000, -0.080858) 51 Ru ( 0.000000, 0.000000, 0.229900) 52 Ru ( 0.000000, 0.000000, -0.151419) 53 Ru ( 0.000000, 0.000000, -0.091135) 54 Ru ( 0.000000, 0.000000, -0.881170) 55 Ru ( 0.000000, 0.000000, 0.287045) 56 Ru ( 0.000000, 0.000000, 0.521801) 57 Ru ( 0.000000, 0.000000, 0.029676) 58 Ru ( 0.000000, 0.000000, -0.016950) 59 Ru ( 0.000000, 0.000000, 0.175960) 60 Ru ( 0.000000, 0.000000, -0.026917) 61 Ru ( 0.000000, 0.000000, 0.715148) 62 Ru ( 0.000000, 0.000000, -0.199309) 63 Ru ( 0.000000, 0.000000, 0.543096) 64 Ru ( 0.000000, 0.000000, -0.044338) 65 Ru ( 0.000000, 0.000000, -0.018630) 66 Ru ( 0.000000, 0.000000, -0.058268) 67 Ru ( 0.000000, 0.000000, 0.052794) 68 Ru ( 0.000000, 0.000000, -0.031803) 69 O ( 0.000000, 0.000000, -0.012333) 70 O ( 0.000000, 0.000000, -0.060185) 71 O ( 0.000000, 0.000000, 0.030391) 72 Ni ( 0.000000, 0.000000, 0.401240) 73 Ni ( 0.000000, 0.000000, 0.223748) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.083040 Potential: -543.221508 External: +0.000000 XC: -385.576676 Entropy (-ST): -0.411741 Local: +23.939956 -------------------------- Free energy: -521.186929 Extrapolated: -520.981059 Dipole-layer corrected work functions: 5.673014, 6.743489 eV Spin contamination: 3.506189 electrons Fermi level: -6.20825 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30234 0.28927 -6.24600 0.22676 0 341 -6.28608 0.27529 -6.23932 0.21684 0 342 -6.21001 0.16960 -6.20255 0.15718 0 343 -6.19247 0.14058 -6.16142 0.09386 1 340 -6.31848 0.30022 -6.26333 0.25018 1 341 -6.23774 0.21443 -6.17904 0.11931 1 342 -6.22815 0.19940 -6.14384 0.07205 1 343 -6.15290 0.08281 -6.10944 0.04058 No gap Forces in eV/Ang: 0 O -0.00001 0.03434 -0.33877 1 O -0.00009 -0.01365 0.46261 2 O -0.57308 -0.00985 -0.69953 3 O 0.57301 -0.00982 -0.69953 4 O -0.00404 0.04864 0.06987 5 O -0.00105 0.05980 0.42350 6 O -0.00501 0.00760 -0.09948 7 O 0.00491 0.00669 -0.10040 8 O 0.00292 -0.13695 -0.01590 9 O -0.00474 0.01570 0.10086 10 O -0.02024 -0.00266 0.04703 11 O 0.02211 -0.00409 0.04676 12 O -0.00499 0.04280 0.06145 13 O 0.03919 0.05101 0.23677 14 O -0.00013 -0.02039 -0.35701 15 O 0.00031 0.00452 0.47442 16 O -0.46364 -0.01480 -0.68232 17 O 0.46357 -0.01484 -0.68223 18 O -0.00307 -0.02253 0.06839 19 O -0.00101 -0.08681 0.37614 20 O -0.01970 -0.02706 -0.06173 21 O 0.01912 -0.02716 -0.06285 22 O 0.00377 0.08502 0.05586 23 O 0.00455 -0.00905 -0.14387 24 O 0.01413 0.01355 0.02152 25 O -0.01485 0.01420 0.02448 26 O -0.00862 -0.00323 0.03410 27 O 0.01729 -0.05585 0.38969 28 O 0.02322 -0.06839 0.40834 29 O 0.00016 -0.01316 -0.32235 30 O 0.00005 0.01297 0.41686 31 O -0.45841 0.02958 -0.68578 32 O 0.45832 0.02941 -0.68569 33 O -0.00314 -0.02751 -0.03111 34 O -0.00182 0.04361 0.54195 35 O -0.00898 0.01236 -0.03045 36 O 0.00863 0.01293 -0.03060 37 O 0.00117 -0.01774 -0.06827 38 O 0.00453 -0.00456 0.21839 39 O 0.04308 -0.00415 -0.01146 40 O -0.04577 -0.00270 -0.01060 41 O 0.00492 0.04672 -0.02375 42 O 0.00618 0.00361 0.03563 43 O -0.00730 0.00378 0.02934 44 O -0.00013 0.11041 1.34213 45 O -0.00001 -0.12664 1.34785 46 O -0.00002 0.01371 1.43184 47 Ru -0.00000 -0.01902 1.67857 48 Ru 0.00001 0.02074 -2.52768 49 Ru 0.00026 0.06079 0.45435 50 Ru 0.00055 0.01901 -0.33546 51 Ru 0.00046 -0.01752 -0.01829 52 Ru 0.00041 -0.10242 -0.16035 53 Ru -0.00356 -0.13920 0.14400 54 Ru -0.00363 0.05575 0.25286 55 Ru 0.00003 0.03259 1.70271 56 Ru -0.00004 -0.01996 -2.27518 57 Ru -0.00112 0.00366 0.60459 58 Ru 0.00031 0.03573 -0.36314 59 Ru 0.00012 -0.00545 -0.03227 60 Ru -0.00128 0.13231 -0.13455 61 Ru -0.00255 -0.06966 -1.91215 62 Ru 0.00018 -0.02372 1.67868 63 Ru 0.00011 -0.00762 -2.28393 64 Ru 0.00011 -0.06048 0.37001 65 Ru 0.00013 -0.06116 -0.35261 66 Ru -0.00075 -0.04364 -0.02425 67 Ru -0.00184 -0.01776 -0.00535 68 Ru -0.00040 0.10603 0.12177 69 O 0.00514 0.06651 -0.03690 70 O -0.00074 -0.01502 0.01496 71 O -0.05221 0.06194 0.22941 72 Ni 0.00090 -0.01007 -0.00593 73 Ni 0.00246 0.02948 -0.01510 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197612 0.013824 20.168252 ( 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 -0.001954 0.014642 23.356224 ( 0.0000, 0.0000, 0.0000) 9 O 3.196374 0.008318 22.727341 ( 0.0000, 0.0000, 0.0000) 10 O 1.242751 1.550328 21.419854 ( 0.0000, 0.0000, 0.0000) 11 O 5.151275 1.550643 21.419723 ( 0.0000, 0.0000, 0.0000) 12 O -0.006239 0.068265 25.809538 ( 0.0000, 0.0000, 0.0000) 13 O 4.411159 1.561307 24.702783 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196950 3.100668 20.172724 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001949 3.084707 23.358814 ( 0.0000, 0.0000, 0.0000) 23 O 3.194603 3.101781 22.716607 ( 0.0000, 0.0000, 0.0000) 24 O 1.247517 4.651895 21.411938 ( 0.0000, 0.0000, 0.0000) 25 O 5.145238 4.651169 21.411004 ( 0.0000, 0.0000, 0.0000) 26 O -0.007174 3.039471 25.809146 ( 0.0000, 0.0000, 0.0000) 27 O 4.410182 4.693017 24.616268 ( 0.0000, 0.0000, 0.0000) 28 O 1.975995 4.691467 24.613254 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197259 6.207162 20.171308 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003995 6.215133 23.302994 ( 0.0000, 0.0000, 0.0000) 38 O 3.196186 6.214728 22.651734 ( 0.0000, 0.0000, 0.0000) 39 O 1.250622 7.781526 21.411432 ( 0.0000, 0.0000, 0.0000) 40 O 5.142409 7.781975 21.410091 ( 0.0000, 0.0000, 0.0000) 41 O -0.003889 6.216848 25.709090 ( 0.0000, 0.0000, 0.0000) 42 O 4.412515 7.733056 24.580634 ( 0.0000, 0.0000, 0.0000) 43 O 1.975333 7.736354 24.577907 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000933 -0.004652 21.438200 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197050 1.533802 21.462933 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193720 -0.046067 24.852714 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004203 1.543438 24.738394 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000918 3.107797 21.435094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196316 4.679234 21.449414 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193080 3.129901 24.608897 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001243 6.214044 21.448828 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196705 7.771122 21.444362 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193172 6.212174 24.928509 ( 0.0000, 0.0000, 0.0000) 69 O 3.181178 6.204058 26.610479 ( 0.0000, 0.0000, 0.0000) 70 O 3.199211 -0.046282 26.547796 ( 0.0000, 0.0000, 0.0000) 71 O 1.975957 1.560599 24.707726 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003716 7.733173 24.573457 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004136 4.702539 24.570453 ( 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 05:20:18 -2.08 +inf -526.396914 3 1 +1.3079 iter: 2 05:21:15 -1.59 -1.75 -586.632100 37 1 +0.2459 iter: 3 05:22:12 -1.83 -1.28 -521.460195 37 1 +1.0099 iter: 4 05:23:09 -2.88 -2.26 -521.082102 3 1 +0.8249 iter: 5 05:24:06 -3.34 -2.68 -521.044251 2 1 +0.8624 iter: 6 05:25:03 -3.67 -2.84 -521.031378 3 1 +0.7981 iter: 7 05:26:00 -3.82 -3.02 -521.029413 3 1 +0.7975 iter: 8 05:26:58 -4.20 -3.09 -521.043605 3 1 +0.7287 iter: 9 05:27:55 -4.35 -3.01 -521.023678 3 1 +0.8370 iter: 10 05:28:52 -4.53 -3.13 -521.020273 2 1 +0.9169 iter: 11 05:29:49 -4.89 -3.10 -521.018193 2 1 +0.9892 iter: 12 05:30:46 -4.96 -3.16 -521.020505 2 1 +0.7968 iter: 13 05:31:43 -4.56 -3.22 -521.021762 2 1 +1.1506 iter: 14 05:32:40 -4.87 -3.21 -521.026717 2 1 +1.1198 iter: 15 05:33:37 -4.24 -3.21 -521.052210 3 1 +1.0535 iter: 16 05:34:34 -4.12 -3.06 -521.024794 3 1 +1.1987 iter: 17 05:35:31 -4.85 -3.27 -521.031888 2 1 +1.2831 iter: 18 05:36:29 -4.63 -3.19 -521.039726 2 1 +1.4973 iter: 19 05:37:25 -4.37 -3.27 -521.024134 2 1 +1.1261 iter: 20 05:38:23 -4.53 -3.30 -521.034198 2 1 +1.3583 iter: 21 05:39:20 -4.26 -3.30 -521.070755 3 1 +1.6361 iter: 22 05:40:17 -4.16 -2.91 -521.029053 3 1 +1.2294 iter: 23 05:41:14 -4.05 -3.35 -521.022735 2 1 +0.9198 iter: 24 05:42:11 -4.97 -3.27 -521.027869 2 1 +0.9867 iter: 25 05:43:08 -4.66 -3.33 -521.044479 3 1 +1.0469 iter: 26 05:44:05 -4.20 -3.14 -521.017543 3 1 +0.9150 iter: 27 05:45:02 -3.84 -3.29 -521.004398 3 1 +0.7666 iter: 28 05:45:59 -4.57 -3.13 -521.014118 2 1 +0.8534 iter: 29 05:46:57 -4.58 -3.21 -521.021226 3 1 +0.9207 iter: 30 05:47:54 -4.51 -3.29 -521.025329 3 1 +0.9723 iter: 31 05:48:51 -4.46 -3.47 -521.012590 2 1 +0.8491 iter: 32 05:49:48 -5.26 -3.21 -521.018699 2 1 +0.8885 iter: 33 05:50:45 -4.73 -3.14 -521.025788 2 1 +1.0217 iter: 34 05:51:42 -4.78 -3.22 -521.019694 3 1 +0.9365 iter: 35 05:52:39 -4.82 -3.38 -521.023817 3 1 +1.0793 iter: 36 05:53:36 -4.05 -3.75 -521.042977 3 1 +1.4515 iter: 37 05:54:34 -4.08 -3.44 -521.028635 3 1 +1.0860 iter: 38 05:55:31 -4.55 -3.84 -521.040425 2 1 +1.2718 iter: 39 05:56:28 -3.90 -3.60 -521.067702 2 1 +1.5877 iter: 40 05:57:25 -4.11 -3.14 -521.051716 3 1 +1.3150 iter: 41 05:58:22 -4.27 -3.36 -521.078077 2 1 +1.5483 iter: 42 05:59:19 -4.21 -3.07 -521.053960 3 1 +1.2703 iter: 43 06:00:16 -4.71 -3.35 -521.055563 2 1 +1.1692 iter: 44 06:01:13 -4.61 -3.34 -521.064551 2 1 +1.6222 iter: 45 06:02:10 -4.77 -3.13 -521.065530 2 1 +1.3678 iter: 46 06:03:08 -4.89 -3.18 -521.068949 2 1 +1.4554 iter: 47 06:04:05 -4.28 -3.16 -521.136743 3 1 +1.5077 iter: 48 06:05:02 -4.36 -2.62 -521.063387 2 1 +1.4246 iter: 49 06:05:59 -4.77 -3.28 -521.063636 3 1 +1.3677 iter: 50 06:06:56 -4.87 -3.32 -521.066323 2 1 +1.3085 iter: 51 06:07:53 -4.52 -3.34 -521.076568 2 1 +1.1328 iter: 52 06:08:51 -5.08 -3.25 -521.081369 3 1 +1.1364 iter: 53 06:09:48 -4.81 -3.02 -521.083377 3 1 +1.0718 iter: 54 06:10:45 -4.95 -3.25 -521.080798 2 1 +1.0599 iter: 55 06:11:42 -4.88 -3.24 -521.078185 2 1 +1.0507 iter: 56 06:12:39 -4.65 -3.26 -521.072674 3 1 +1.0729 iter: 57 06:13:37 -4.46 -3.34 -521.076786 3 1 +1.0978 iter: 58 06:14:34 -4.78 -3.07 -521.071736 3 1 +1.1128 iter: 59 06:15:31 -5.13 -3.27 -521.068760 2 1 +1.1308 iter: 60 06:16:28 -5.05 -3.43 -521.067801 2 1 +1.1483 iter: 61 06:17:25 -5.03 -3.48 -521.066302 3 1 +1.1835 iter: 62 06:18:22 -5.67 -3.63 -521.066450 2 1 +1.1539 iter: 63 06:19:19 -5.58 -3.66 -521.067229 2 1 +1.1247 iter: 64 06:20:16 -5.58 -3.57 -521.066167 2 1 +1.1094 iter: 65 06:21:13 -6.12 -3.78 -521.066311 2 1 +1.1226 iter: 66 06:22:10 -5.78 -3.68 -521.065487 2 1 +1.1280 iter: 67 06:23:07 -6.21 -3.84 -521.065635 2 1 +1.1232 iter: 68 06:24:04 -5.62 -3.88 -521.064988 2 1 +1.1206 iter: 69 06:25:01 -5.28 -3.95 -521.065524 2 1 +1.1424 iter: 70 06:25:58 -4.97 -3.79 -521.066002 2 1 +1.1682 iter: 71 06:26:55 -5.72 -3.62 -521.066233 2 1 +1.1726 iter: 72 06:27:52 -5.57 -3.59 -521.067500 2 1 +1.2109 iter: 73 06:28:49 -5.29 -3.47 -521.065187 2 1 +1.1456 iter: 74 06:29:46 -5.64 -3.74 -521.065225 2 1 +1.1278 iter: 75 06:30:43 -5.77 -3.77 -521.066748 2 1 +1.1160 iter: 76 06:31:40 -6.02 -3.51 -521.065035 2 1 +1.1194 iter: 77 06:32:37 -5.62 -3.77 -521.064729 2 1 +1.1140 iter: 78 06:33:34 -5.64 -4.00 -521.064822 2 1 +1.1084 iter: 79 06:34:31 -6.34 -4.00 -521.064889 2 1 +1.1081 iter: 80 06:35:28 -6.76 -4.04 -521.065038 2 1 +1.1005 Converged after 80 iterations. Dipole moment: (-57.062696, -50.095261, -0.358875) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.110780) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012312) 1 O ( 0.000000, 0.000000, 0.009177) 2 O ( 0.000000, 0.000000, 0.017205) 3 O ( 0.000000, 0.000000, 0.017226) 4 O ( 0.000000, 0.000000, -0.005096) 5 O ( 0.000000, 0.000000, -0.011826) 6 O ( 0.000000, 0.000000, 0.002722) 7 O ( 0.000000, 0.000000, 0.002734) 8 O ( 0.000000, 0.000000, 0.030427) 9 O ( 0.000000, 0.000000, 0.016779) 10 O ( 0.000000, 0.000000, 0.006468) 11 O ( 0.000000, 0.000000, 0.006439) 12 O ( 0.000000, 0.000000, -0.198407) 13 O ( 0.000000, 0.000000, 0.026175) 14 O ( 0.000000, 0.000000, 0.012693) 15 O ( 0.000000, 0.000000, 0.008798) 16 O ( 0.000000, 0.000000, 0.005099) 17 O ( 0.000000, 0.000000, 0.005088) 18 O ( 0.000000, 0.000000, -0.008188) 19 O ( 0.000000, 0.000000, -0.011547) 20 O ( 0.000000, 0.000000, -0.001011) 21 O ( 0.000000, 0.000000, -0.001048) 22 O ( 0.000000, 0.000000, 0.031925) 23 O ( 0.000000, 0.000000, 0.020012) 24 O ( 0.000000, 0.000000, 0.003908) 25 O ( 0.000000, 0.000000, 0.003949) 26 O ( 0.000000, 0.000000, -0.177546) 27 O ( 0.000000, 0.000000, 0.036713) 28 O ( 0.000000, 0.000000, 0.037758) 29 O ( 0.000000, 0.000000, 0.009623) 30 O ( 0.000000, 0.000000, 0.008286) 31 O ( 0.000000, 0.000000, 0.004841) 32 O ( 0.000000, 0.000000, 0.004858) 33 O ( 0.000000, 0.000000, -0.001798) 34 O ( 0.000000, 0.000000, -0.001419) 35 O ( 0.000000, 0.000000, -0.000067) 36 O ( 0.000000, 0.000000, -0.000071) 37 O ( 0.000000, 0.000000, 0.027621) 38 O ( 0.000000, 0.000000, 0.006084) 39 O ( 0.000000, 0.000000, 0.003922) 40 O ( 0.000000, 0.000000, 0.003971) 41 O ( 0.000000, 0.000000, 0.047819) 42 O ( 0.000000, 0.000000, 0.012018) 43 O ( 0.000000, 0.000000, 0.011908) 44 O ( 0.000000, 0.000000, -0.032350) 45 O ( 0.000000, 0.000000, -0.038750) 46 O ( 0.000000, 0.000000, 0.124334) 47 Ru ( 0.000000, 0.000000, 0.274692) 48 Ru ( 0.000000, 0.000000, -0.792527) 49 Ru ( 0.000000, 0.000000, 0.042369) 50 Ru ( 0.000000, 0.000000, -0.078344) 51 Ru ( 0.000000, 0.000000, 0.216666) 52 Ru ( 0.000000, 0.000000, -0.146822) 53 Ru ( 0.000000, 0.000000, -0.062766) 54 Ru ( 0.000000, 0.000000, -0.881165) 55 Ru ( 0.000000, 0.000000, 0.285469) 56 Ru ( 0.000000, 0.000000, 0.500791) 57 Ru ( 0.000000, 0.000000, 0.033218) 58 Ru ( 0.000000, 0.000000, -0.020669) 59 Ru ( 0.000000, 0.000000, 0.177505) 60 Ru ( 0.000000, 0.000000, -0.024691) 61 Ru ( 0.000000, 0.000000, 0.642020) 62 Ru ( 0.000000, 0.000000, -0.177986) 63 Ru ( 0.000000, 0.000000, 0.535262) 64 Ru ( 0.000000, 0.000000, -0.045509) 65 Ru ( 0.000000, 0.000000, -0.014103) 66 Ru ( 0.000000, 0.000000, -0.061321) 67 Ru ( 0.000000, 0.000000, 0.057203) 68 Ru ( 0.000000, 0.000000, -0.027295) 69 O ( 0.000000, 0.000000, -0.009436) 70 O ( 0.000000, 0.000000, -0.045921) 71 O ( 0.000000, 0.000000, 0.025892) 72 Ni ( 0.000000, 0.000000, 0.442306) 73 Ni ( 0.000000, 0.000000, 0.184916) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.468656 Potential: -544.406326 External: +0.000000 XC: -385.855218 Entropy (-ST): -0.409751 Local: +23.932725 -------------------------- Free energy: -521.269914 Extrapolated: -521.065038 Dipole-layer corrected work functions: 5.669663, 6.758459 eV Spin contamination: 3.382570 electrons Fermi level: -6.21406 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31252 0.29251 -6.25748 0.23480 0 341 -6.29369 0.27700 -6.24419 0.21541 0 342 -6.21326 0.16533 -6.21544 0.16896 0 343 -6.19184 0.13023 -6.17085 0.09882 1 340 -6.32368 0.29985 -6.27164 0.25327 1 341 -6.24304 0.21366 -6.18462 0.11897 1 342 -6.23293 0.19775 -6.14865 0.07093 1 343 -6.15823 0.08221 -6.11450 0.04004 No gap Forces in eV/Ang: 0 O 0.00001 0.03334 -0.33710 1 O -0.00004 -0.02703 0.46765 2 O -0.53333 -0.00699 -0.70168 3 O 0.53328 -0.00697 -0.70171 4 O -0.00344 -0.00087 0.04423 5 O -0.00099 0.06164 0.42551 6 O -0.00600 0.00852 -0.09099 7 O 0.00584 0.00761 -0.09202 8 O 0.00154 -0.12462 -0.00503 9 O -0.00537 0.01311 0.09183 10 O -0.02561 -0.00585 0.03157 11 O 0.02659 -0.00675 0.03094 12 O -0.00898 0.05980 0.07561 13 O 0.00692 0.04797 0.14931 14 O -0.00013 -0.01928 -0.35668 15 O 0.00036 0.02628 0.46975 16 O -0.45372 -0.01645 -0.68588 17 O 0.45365 -0.01651 -0.68577 18 O -0.00297 -0.01502 0.03517 19 O -0.00104 -0.08532 0.37925 20 O -0.02082 -0.02944 -0.05882 21 O 0.02023 -0.02956 -0.06000 22 O 0.00372 0.07027 0.05328 23 O 0.00320 -0.02946 -0.41710 24 O 0.00784 0.00941 0.00909 25 O -0.00833 0.00983 0.01139 26 O -0.01018 0.00905 0.04692 27 O 0.02529 -0.08164 0.34083 28 O 0.00861 -0.09537 0.35287 29 O 0.00012 -0.01158 -0.32141 30 O 0.00006 0.00758 0.41335 31 O -0.46229 0.02839 -0.68519 32 O 0.46222 0.02822 -0.68510 33 O -0.00254 0.01412 -0.02315 34 O -0.00180 0.04840 0.53634 35 O -0.00853 0.01379 -0.02722 36 O 0.00815 0.01437 -0.02744 37 O 0.00226 -0.01950 -0.04468 38 O 0.00436 0.00086 0.17822 39 O 0.03541 -0.00527 -0.01408 40 O -0.03840 -0.00433 -0.01456 41 O 0.00483 0.03857 -0.01566 42 O 0.00154 0.00419 0.02211 43 O -0.00379 0.00210 0.01704 44 O -0.00010 0.08698 1.36595 45 O -0.00001 -0.10529 1.37376 46 O -0.00003 0.01501 1.44653 47 Ru -0.00002 -0.03190 1.67140 48 Ru -0.00003 0.02376 -2.49902 49 Ru 0.00003 0.05920 0.45239 50 Ru 0.00063 0.01788 -0.33063 51 Ru 0.00041 -0.02417 -0.00168 52 Ru 0.00027 -0.09451 -0.20002 53 Ru -0.00272 -0.12755 0.16211 54 Ru -0.00309 0.09321 0.31751 55 Ru 0.00002 0.03323 1.68860 56 Ru -0.00006 -0.05345 -2.26028 57 Ru -0.00128 0.00750 0.61716 58 Ru 0.00041 0.03327 -0.36289 59 Ru 0.00017 -0.00394 -0.01761 60 Ru -0.00046 0.11085 -0.16215 61 Ru 0.00769 -0.04909 -1.40212 62 Ru 0.00020 -0.01135 1.68035 63 Ru 0.00006 0.02572 -2.28250 64 Ru -0.00004 -0.06236 0.35498 65 Ru 0.00019 -0.06124 -0.35985 66 Ru -0.00124 -0.04669 -0.02674 67 Ru -0.00156 -0.00217 0.01568 68 Ru 0.00423 0.10522 0.14135 69 O 0.00762 0.07066 -0.00662 70 O -0.00103 -0.00793 0.02500 71 O 0.00432 0.06052 0.10762 72 Ni 0.00068 -0.02453 -0.00495 73 Ni 0.00362 0.03421 -0.01957 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197521 0.014531 20.169299 ( 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 -0.001902 0.011545 23.355905 ( 0.0000, 0.0000, 0.0000) 9 O 3.196254 0.008722 22.729328 ( 0.0000, 0.0000, 0.0000) 10 O 1.242230 1.550205 21.420662 ( 0.0000, 0.0000, 0.0000) 11 O 5.151835 1.550492 21.420523 ( 0.0000, 0.0000, 0.0000) 12 O -0.006409 0.069473 25.811412 ( 0.0000, 0.0000, 0.0000) 13 O 4.411397 1.562732 24.707752 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196879 3.100270 20.173699 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001863 3.086625 23.359956 ( 0.0000, 0.0000, 0.0000) 23 O 3.194684 3.101321 22.708840 ( 0.0000, 0.0000, 0.0000) 24 O 1.247723 4.652144 21.412245 ( 0.0000, 0.0000, 0.0000) 25 O 5.145016 4.651430 21.411372 ( 0.0000, 0.0000, 0.0000) 26 O -0.007386 3.039922 25.810796 ( 0.0000, 0.0000, 0.0000) 27 O 4.410522 4.691325 24.625415 ( 0.0000, 0.0000, 0.0000) 28 O 1.976435 4.689499 24.622633 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197191 6.206859 20.170431 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003954 6.214756 23.301822 ( 0.0000, 0.0000, 0.0000) 38 O 3.196274 6.214591 22.656091 ( 0.0000, 0.0000, 0.0000) 39 O 1.251521 7.781420 21.411148 ( 0.0000, 0.0000, 0.0000) 40 O 5.141447 7.781900 21.409814 ( 0.0000, 0.0000, 0.0000) 41 O -0.003777 6.217746 25.708729 ( 0.0000, 0.0000, 0.0000) 42 O 4.412565 7.733103 24.581266 ( 0.0000, 0.0000, 0.0000) 43 O 1.975237 7.736381 24.578406 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000922 -0.005128 21.438120 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197054 1.530834 21.459670 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193654 -0.048882 24.855538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004263 1.544501 24.744583 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000912 3.107704 21.434623 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196293 4.682851 21.446762 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193166 3.128618 24.568917 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001260 6.213023 21.448277 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196663 7.770772 21.444720 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193249 6.214142 24.930431 ( 0.0000, 0.0000, 0.0000) 69 O 3.181329 6.205643 26.611026 ( 0.0000, 0.0000, 0.0000) 70 O 3.199193 -0.046489 26.548899 ( 0.0000, 0.0000, 0.0000) 71 O 1.975757 1.562289 24.712129 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003700 7.732762 24.573204 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.004055 4.703611 24.569910 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:37:39 -2.09 +inf -521.222297 3 1 +1.2986 iter: 2 06:38:36 -2.92 -2.63 -521.767723 3 1 +1.7022 iter: 3 06:39:33 -3.44 -2.18 -521.134999 2 1 +1.3404 iter: 4 06:40:30 -4.01 -3.16 -521.130377 3 1 +1.3542 iter: 5 06:41:27 -4.29 -3.25 -521.126708 3 1 +1.3179 iter: 6 06:42:24 -4.67 -3.34 -521.126372 2 1 +1.2835 iter: 7 06:43:21 -4.78 -3.40 -521.128082 3 1 +1.2948 iter: 8 06:44:18 -5.06 -3.30 -521.126307 2 1 +1.2538 iter: 9 06:45:15 -5.37 -3.39 -521.126155 2 1 +1.2481 iter: 10 06:46:12 -5.53 -3.55 -521.126373 2 1 +1.2196 iter: 11 06:47:09 -5.55 -3.60 -521.126950 2 1 +1.1842 iter: 12 06:48:06 -5.35 -3.64 -521.128055 2 1 +1.1152 iter: 13 06:49:04 -5.68 -3.50 -521.126985 2 1 +1.1705 iter: 14 06:50:01 -5.80 -3.69 -521.126775 2 1 +1.1805 iter: 15 06:50:58 -5.77 -3.75 -521.126909 2 1 +1.1732 iter: 16 06:51:55 -5.86 -3.76 -521.127453 2 1 +1.1641 iter: 17 06:52:52 -5.76 -3.45 -521.126794 2 1 +1.1550 iter: 18 06:53:49 -6.26 -3.97 -521.126983 2 1 +1.1352 iter: 19 06:54:46 -6.11 -4.01 -521.126024 2 1 +1.2021 Converged after 19 iterations. Dipole moment: (-57.056461, -49.788225, -0.359941) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.220031) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012641) 1 O ( 0.000000, 0.000000, 0.009244) 2 O ( 0.000000, 0.000000, 0.017096) 3 O ( 0.000000, 0.000000, 0.017116) 4 O ( 0.000000, 0.000000, -0.003375) 5 O ( 0.000000, 0.000000, -0.011333) 6 O ( 0.000000, 0.000000, 0.002712) 7 O ( 0.000000, 0.000000, 0.002720) 8 O ( 0.000000, 0.000000, 0.029515) 9 O ( 0.000000, 0.000000, 0.015606) 10 O ( 0.000000, 0.000000, 0.005993) 11 O ( 0.000000, 0.000000, 0.005963) 12 O ( 0.000000, 0.000000, -0.202830) 13 O ( 0.000000, 0.000000, 0.022442) 14 O ( 0.000000, 0.000000, 0.012459) 15 O ( 0.000000, 0.000000, 0.009046) 16 O ( 0.000000, 0.000000, 0.003949) 17 O ( 0.000000, 0.000000, 0.003939) 18 O ( 0.000000, 0.000000, -0.007230) 19 O ( 0.000000, 0.000000, -0.011133) 20 O ( 0.000000, 0.000000, -0.001091) 21 O ( 0.000000, 0.000000, -0.001127) 22 O ( 0.000000, 0.000000, 0.031322) 23 O ( 0.000000, 0.000000, 0.019432) 24 O ( 0.000000, 0.000000, 0.003927) 25 O ( 0.000000, 0.000000, 0.003981) 26 O ( 0.000000, 0.000000, -0.174482) 27 O ( 0.000000, 0.000000, 0.033136) 28 O ( 0.000000, 0.000000, 0.034134) 29 O ( 0.000000, 0.000000, 0.008328) 30 O ( 0.000000, 0.000000, 0.010809) 31 O ( 0.000000, 0.000000, 0.003919) 32 O ( 0.000000, 0.000000, 0.003936) 33 O ( 0.000000, 0.000000, -0.001176) 34 O ( 0.000000, 0.000000, -0.001376) 35 O ( 0.000000, 0.000000, -0.000301) 36 O ( 0.000000, 0.000000, -0.000306) 37 O ( 0.000000, 0.000000, 0.028061) 38 O ( 0.000000, 0.000000, 0.005961) 39 O ( 0.000000, 0.000000, 0.003649) 40 O ( 0.000000, 0.000000, 0.003703) 41 O ( 0.000000, 0.000000, 0.049098) 42 O ( 0.000000, 0.000000, 0.012688) 43 O ( 0.000000, 0.000000, 0.012574) 44 O ( 0.000000, 0.000000, -0.024197) 45 O ( 0.000000, 0.000000, -0.029927) 46 O ( 0.000000, 0.000000, 0.133250) 47 Ru ( 0.000000, 0.000000, 0.281643) 48 Ru ( 0.000000, 0.000000, -0.772860) 49 Ru ( 0.000000, 0.000000, 0.039097) 50 Ru ( 0.000000, 0.000000, -0.078201) 51 Ru ( 0.000000, 0.000000, 0.203095) 52 Ru ( 0.000000, 0.000000, -0.140720) 53 Ru ( 0.000000, 0.000000, -0.044672) 54 Ru ( 0.000000, 0.000000, -0.892787) 55 Ru ( 0.000000, 0.000000, 0.286896) 56 Ru ( 0.000000, 0.000000, 0.554026) 57 Ru ( 0.000000, 0.000000, 0.032454) 58 Ru ( 0.000000, 0.000000, -0.020412) 59 Ru ( 0.000000, 0.000000, 0.180261) 60 Ru ( 0.000000, 0.000000, -0.024026) 61 Ru ( 0.000000, 0.000000, 0.591312) 62 Ru ( 0.000000, 0.000000, -0.213456) 63 Ru ( 0.000000, 0.000000, 0.585582) 64 Ru ( 0.000000, 0.000000, -0.051245) 65 Ru ( 0.000000, 0.000000, -0.008396) 66 Ru ( 0.000000, 0.000000, -0.064090) 67 Ru ( 0.000000, 0.000000, 0.061813) 68 Ru ( 0.000000, 0.000000, -0.021758) 69 O ( 0.000000, 0.000000, -0.006378) 70 O ( 0.000000, 0.000000, -0.037129) 71 O ( 0.000000, 0.000000, 0.022250) 72 Ni ( 0.000000, 0.000000, 0.469966) 73 Ni ( 0.000000, 0.000000, 0.183259) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +387.978981 Potential: -546.566259 External: +0.000000 XC: -386.264281 Entropy (-ST): -0.410473 Local: +23.930771 -------------------------- Free energy: -521.331261 Extrapolated: -521.126024 Dipole-layer corrected work functions: 5.670191, 6.762220 eV Spin contamination: 3.354686 electrons Fermi level: -6.21621 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32258 0.29785 -6.25545 0.22890 0 341 -6.30412 0.28433 -6.24786 0.21772 0 342 -6.21726 0.16842 -6.21717 0.16828 0 343 -6.19290 0.12852 -6.17695 0.10440 1 340 -6.32615 0.30005 -6.26301 0.23944 1 341 -6.24619 0.21519 -6.18608 0.11792 1 342 -6.23546 0.19837 -6.14909 0.06904 1 343 -6.16340 0.08601 -6.11433 0.03844 No gap Forces in eV/Ang: 0 O -0.00003 0.03061 -0.33730 1 O 0.00001 0.00103 0.45925 2 O -0.57038 -0.00853 -0.70164 3 O 0.57035 -0.00853 -0.70164 4 O -0.00282 -0.02740 0.02839 5 O -0.00103 0.05991 0.42863 6 O -0.00886 0.00944 -0.09645 7 O 0.00866 0.00855 -0.09778 8 O 0.00138 -0.11357 0.01255 9 O -0.00529 0.02119 0.09541 10 O -0.03342 -0.00761 0.02935 11 O 0.03344 -0.00835 0.02839 12 O -0.01474 0.04955 0.09873 13 O -0.02534 0.04860 0.03619 14 O -0.00015 -0.01531 -0.35820 15 O 0.00038 -0.00386 0.44476 16 O -0.46246 -0.01406 -0.68496 17 O 0.46239 -0.01411 -0.68485 18 O -0.00263 -0.01997 0.01826 19 O -0.00125 -0.08289 0.38354 20 O -0.01976 -0.03050 -0.05832 21 O 0.01920 -0.03062 -0.05977 22 O 0.00262 0.07513 0.05637 23 O 0.00260 -0.05490 -0.66477 24 O 0.00477 0.01198 -0.00280 25 O -0.00518 0.01190 -0.00134 26 O -0.01251 0.00866 0.05393 27 O 0.02444 -0.12237 0.26872 28 O -0.00180 -0.12435 0.27090 29 O 0.00012 -0.01190 -0.31828 30 O 0.00010 0.00854 0.46041 31 O -0.46420 0.02748 -0.68489 32 O 0.46413 0.02730 -0.68481 33 O -0.00212 0.04353 -0.01769 34 O -0.00197 0.05003 0.53599 35 O -0.00985 0.01332 -0.02227 36 O 0.00946 0.01391 -0.02275 37 O 0.00422 -0.06346 -0.03868 38 O 0.00142 0.00070 0.16570 39 O 0.03098 -0.01204 -0.02322 40 O -0.03463 -0.01129 -0.02489 41 O 0.00554 0.05840 -0.03361 42 O 0.00102 0.00069 0.02486 43 O -0.00454 -0.00280 0.02138 44 O -0.00011 0.07690 1.34614 45 O -0.00000 -0.09786 1.35914 46 O 0.00001 0.01911 1.40434 47 Ru -0.00002 -0.02705 1.67767 48 Ru -0.00008 0.01562 -2.48046 49 Ru -0.00009 0.04762 0.44886 50 Ru 0.00062 0.01679 -0.32983 51 Ru -0.00014 -0.02223 0.03079 52 Ru 0.00027 -0.05859 -0.21456 53 Ru -0.00195 -0.07920 0.08824 54 Ru 0.00056 0.11692 0.26015 55 Ru 0.00002 0.03131 1.70016 56 Ru -0.00009 0.00243 -2.29118 57 Ru -0.00135 0.01443 0.61848 58 Ru 0.00044 0.03000 -0.36459 59 Ru -0.00013 -0.01125 0.01713 60 Ru 0.00026 0.07336 -0.18361 61 Ru 0.01899 -0.03785 -0.60516 62 Ru 0.00018 -0.01455 1.67674 63 Ru 0.00004 -0.02481 -2.31921 64 Ru -0.00010 -0.05663 0.34179 65 Ru 0.00018 -0.05858 -0.35993 66 Ru -0.00150 -0.01762 -0.01503 67 Ru -0.00112 -0.00913 0.02931 68 Ru 0.00646 0.05923 0.10209 69 O 0.01166 0.10095 0.05545 70 O -0.00209 -0.01482 0.07946 71 O 0.04227 0.06084 -0.00075 72 Ni 0.00067 -0.02232 -0.00861 73 Ni 0.00525 0.03537 -0.01345 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197400 0.014891 20.170570 ( 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 -0.001829 0.007213 23.355890 ( 0.0000, 0.0000, 0.0000) 9 O 3.196077 0.009523 22.732439 ( 0.0000, 0.0000, 0.0000) 10 O 1.241269 1.549969 21.421826 ( 0.0000, 0.0000, 0.0000) 11 O 5.152828 1.550220 21.421665 ( 0.0000, 0.0000, 0.0000) 12 O -0.006801 0.071022 25.814666 ( 0.0000, 0.0000, 0.0000) 13 O 4.411056 1.564829 24.712305 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196783 3.099577 20.174757 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001757 3.089569 23.361771 ( 0.0000, 0.0000, 0.0000) 23 O 3.194788 3.100049 22.691951 ( 0.0000, 0.0000, 0.0000) 24 O 1.247961 4.652588 21.412424 ( 0.0000, 0.0000, 0.0000) 25 O 5.144758 4.651880 21.411620 ( 0.0000, 0.0000, 0.0000) 26 O -0.007758 3.040461 25.813197 ( 0.0000, 0.0000, 0.0000) 27 O 4.411063 4.687862 24.637129 ( 0.0000, 0.0000, 0.0000) 28 O 1.976756 4.685881 24.634447 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197100 6.207138 20.169358 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003846 6.213159 23.300262 ( 0.0000, 0.0000, 0.0000) 38 O 3.196333 6.214393 22.662326 ( 0.0000, 0.0000, 0.0000) 39 O 1.252758 7.781108 21.410514 ( 0.0000, 0.0000, 0.0000) 40 O 5.140099 7.781629 21.409161 ( 0.0000, 0.0000, 0.0000) 41 O -0.003595 6.219543 25.707734 ( 0.0000, 0.0000, 0.0000) 42 O 4.412646 7.733120 24.582255 ( 0.0000, 0.0000, 0.0000) 43 O 1.975058 7.736331 24.579236 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000919 -0.005832 21.438692 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197060 1.527464 21.454044 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193579 -0.052037 24.858577 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004266 1.546976 24.752719 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000911 3.107407 21.434673 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196278 4.687045 21.441940 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193585 3.126975 24.528953 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001295 6.212200 21.447702 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196611 7.770175 21.445469 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193411 6.216089 24.933139 ( 0.0000, 0.0000, 0.0000) 69 O 3.181655 6.208704 26.612675 ( 0.0000, 0.0000, 0.0000) 70 O 3.199139 -0.046945 26.551409 ( 0.0000, 0.0000, 0.0000) 71 O 1.976327 1.564777 24.715875 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003675 7.732172 24.572787 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003896 4.705153 24.569335 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:56:55 -2.01 +inf -521.777641 3 1 +1.3804 iter: 2 06:57:52 -2.32 -2.21 -530.053525 4 1 +0.7772 iter: 3 06:58:49 -2.59 -1.61 -521.218021 3 1 +0.9229 iter: 4 06:59:46 -3.45 -2.74 -521.186518 3 1 +0.7898 iter: 5 07:00:43 -3.93 -2.90 -521.167951 3 1 +0.7077 iter: 6 07:01:40 -4.30 -3.16 -521.171568 2 1 +0.7314 iter: 7 07:02:37 -4.44 -3.08 -521.168022 3 1 +0.6594 iter: 8 07:03:34 -4.81 -3.12 -521.162609 2 1 +0.7066 iter: 9 07:04:31 -4.75 -3.35 -521.164188 2 1 +0.7370 iter: 10 07:05:28 -4.23 -3.43 -521.174012 3 1 +0.8688 iter: 11 07:06:25 -4.08 -3.35 -521.176372 2 1 +1.0107 iter: 12 07:07:22 -4.60 -3.24 -521.179206 2 1 +1.0815 iter: 13 07:08:19 -5.26 -3.22 -521.179359 2 1 +1.0657 iter: 14 07:09:16 -4.77 -3.24 -521.187626 2 1 +1.2742 iter: 15 07:10:13 -4.80 -3.10 -521.180633 2 1 +1.0519 iter: 16 07:11:10 -5.02 -3.22 -521.186486 2 1 +1.2565 iter: 17 07:12:07 -5.28 -3.13 -521.179475 2 1 +1.0891 iter: 18 07:13:04 -4.70 -3.22 -521.174247 3 1 +0.7905 iter: 19 07:14:01 -4.62 -3.46 -521.173550 3 1 +0.6882 iter: 20 07:14:59 -5.14 -3.51 -521.174092 2 1 +0.6970 iter: 21 07:15:56 -5.94 -3.52 -521.173743 2 1 +0.7292 iter: 22 07:16:53 -5.72 -3.58 -521.173572 2 1 +0.8143 iter: 23 07:17:50 -5.28 -3.63 -521.173247 2 1 +0.9430 iter: 24 07:18:47 -5.70 -3.58 -521.173333 2 1 +0.9622 iter: 25 07:19:44 -5.88 -3.60 -521.173681 2 1 +0.9952 iter: 26 07:20:41 -6.07 -3.57 -521.174155 2 1 +0.9213 iter: 27 07:21:38 -6.38 -3.57 -521.173703 2 1 +0.9412 iter: 28 07:22:35 -6.25 -3.64 -521.173683 2 1 +0.9661 iter: 29 07:23:32 -5.67 -3.65 -521.173538 2 1 +1.0068 iter: 30 07:24:29 -6.02 -3.73 -521.174662 2 1 +0.9818 iter: 31 07:25:26 -5.97 -3.59 -521.173870 2 1 +0.9901 iter: 32 07:26:23 -6.31 -3.80 -521.173960 2 1 +0.9849 iter: 33 07:27:20 -6.07 -3.85 -521.173932 2 1 +0.9804 iter: 34 07:28:17 -6.30 -3.97 -521.174021 2 1 +0.9851 iter: 35 07:29:14 -6.50 -3.98 -521.173770 2 1 +0.9907 iter: 36 07:30:11 -6.71 -3.96 -521.173889 2 1 +0.9883 iter: 37 07:31:08 -6.49 -4.12 -521.173812 2 1 +0.9900 Converged after 37 iterations. Dipole moment: (-57.046379, -49.348857, -0.362769) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.985180) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.011918) 1 O ( 0.000000, 0.000000, 0.007823) 2 O ( 0.000000, 0.000000, 0.015786) 3 O ( 0.000000, 0.000000, 0.015804) 4 O ( 0.000000, 0.000000, -0.001825) 5 O ( 0.000000, 0.000000, -0.010254) 6 O ( 0.000000, 0.000000, 0.002634) 7 O ( 0.000000, 0.000000, 0.002634) 8 O ( 0.000000, 0.000000, 0.028239) 9 O ( 0.000000, 0.000000, 0.013424) 10 O ( 0.000000, 0.000000, 0.005079) 11 O ( 0.000000, 0.000000, 0.005057) 12 O ( 0.000000, 0.000000, -0.207376) 13 O ( 0.000000, 0.000000, 0.017503) 14 O ( 0.000000, 0.000000, 0.011339) 15 O ( 0.000000, 0.000000, 0.007975) 16 O ( 0.000000, 0.000000, 0.001889) 17 O ( 0.000000, 0.000000, 0.001882) 18 O ( 0.000000, 0.000000, -0.005804) 19 O ( 0.000000, 0.000000, -0.009994) 20 O ( 0.000000, 0.000000, -0.001209) 21 O ( 0.000000, 0.000000, -0.001246) 22 O ( 0.000000, 0.000000, 0.030533) 23 O ( 0.000000, 0.000000, 0.017977) 24 O ( 0.000000, 0.000000, 0.003422) 25 O ( 0.000000, 0.000000, 0.003495) 26 O ( 0.000000, 0.000000, -0.165805) 27 O ( 0.000000, 0.000000, 0.028043) 28 O ( 0.000000, 0.000000, 0.028926) 29 O ( 0.000000, 0.000000, 0.006427) 30 O ( 0.000000, 0.000000, 0.008170) 31 O ( 0.000000, 0.000000, 0.002374) 32 O ( 0.000000, 0.000000, 0.002389) 33 O ( 0.000000, 0.000000, 0.000835) 34 O ( 0.000000, 0.000000, -0.000729) 35 O ( 0.000000, 0.000000, -0.000595) 36 O ( 0.000000, 0.000000, -0.000603) 37 O ( 0.000000, 0.000000, 0.025501) 38 O ( 0.000000, 0.000000, 0.005694) 39 O ( 0.000000, 0.000000, 0.002957) 40 O ( 0.000000, 0.000000, 0.003018) 41 O ( 0.000000, 0.000000, 0.046983) 42 O ( 0.000000, 0.000000, 0.013115) 43 O ( 0.000000, 0.000000, 0.012991) 44 O ( 0.000000, 0.000000, -0.029978) 45 O ( 0.000000, 0.000000, -0.036332) 46 O ( 0.000000, 0.000000, 0.131386) 47 Ru ( 0.000000, 0.000000, 0.268031) 48 Ru ( 0.000000, 0.000000, -0.814335) 49 Ru ( 0.000000, 0.000000, 0.035929) 50 Ru ( 0.000000, 0.000000, -0.071752) 51 Ru ( 0.000000, 0.000000, 0.179830) 52 Ru ( 0.000000, 0.000000, -0.123560) 53 Ru ( 0.000000, 0.000000, -0.008190) 54 Ru ( 0.000000, 0.000000, -0.887669) 55 Ru ( 0.000000, 0.000000, 0.265253) 56 Ru ( 0.000000, 0.000000, 0.533426) 57 Ru ( 0.000000, 0.000000, 0.036397) 58 Ru ( 0.000000, 0.000000, -0.021384) 59 Ru ( 0.000000, 0.000000, 0.172027) 60 Ru ( 0.000000, 0.000000, -0.012666) 61 Ru ( 0.000000, 0.000000, 0.523691) 62 Ru ( 0.000000, 0.000000, -0.246850) 63 Ru ( 0.000000, 0.000000, 0.566276) 64 Ru ( 0.000000, 0.000000, -0.049737) 65 Ru ( 0.000000, 0.000000, -0.002382) 66 Ru ( 0.000000, 0.000000, -0.067367) 67 Ru ( 0.000000, 0.000000, 0.063082) 68 Ru ( 0.000000, 0.000000, -0.017486) 69 O ( 0.000000, 0.000000, -0.004626) 70 O ( 0.000000, 0.000000, -0.016900) 71 O ( 0.000000, 0.000000, 0.017291) 72 Ni ( 0.000000, 0.000000, 0.504758) 73 Ni ( 0.000000, 0.000000, 0.128411) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.535627 Potential: -547.918025 External: +0.000000 XC: -386.508319 Entropy (-ST): -0.404888 Local: +23.919349 -------------------------- Free energy: -521.376256 Extrapolated: -521.173812 Dipole-layer corrected work functions: 5.669113, 6.769724 eV Spin contamination: 3.350250 electrons Fermi level: -6.21942 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.33125 0.30116 -6.26909 0.24325 0 341 -6.30654 0.28367 -6.25463 0.22304 0 342 -6.21762 0.16367 -6.23149 0.18669 0 343 -6.18307 0.10862 -6.18617 0.11320 1 340 -6.32438 0.29694 -6.27452 0.25021 1 341 -6.24279 0.20493 -6.19448 0.12594 1 342 -6.23404 0.19086 -6.15167 0.06835 1 343 -6.16246 0.08083 -6.11962 0.03988 No gap Forces in eV/Ang: 0 O -0.00005 0.03176 -0.34096 1 O 0.00009 0.01304 0.46852 2 O -0.57716 -0.01061 -0.70224 3 O 0.57714 -0.01063 -0.70225 4 O -0.00188 -0.11435 -0.03591 5 O -0.00097 0.06195 0.43834 6 O -0.01033 0.00949 -0.09314 7 O 0.01004 0.00862 -0.09466 8 O 0.00041 -0.04210 0.04792 9 O -0.00337 0.02919 0.05711 10 O -0.02922 -0.01279 0.01039 11 O 0.02740 -0.01268 0.00856 12 O -0.02129 0.06701 0.10351 13 O -0.06213 0.02319 -0.07950 14 O -0.00017 -0.01588 -0.36361 15 O 0.00045 -0.00850 0.44229 16 O -0.45477 -0.00934 -0.68640 17 O 0.45472 -0.00938 -0.68625 18 O -0.00166 0.00127 -0.04218 19 O -0.00131 -0.08200 0.39180 20 O -0.02083 -0.03272 -0.05506 21 O 0.02027 -0.03283 -0.05667 22 O -0.00010 0.04053 0.04884 23 O 0.01843 -0.03690 -0.93727 24 O -0.00489 0.00173 -0.01950 25 O 0.00422 0.00113 -0.01906 26 O -0.01368 0.04350 0.09347 27 O -0.02789 -0.12535 0.15155 28 O 0.02463 -0.13263 0.15342 29 O 0.00010 -0.01086 -0.30726 30 O 0.00013 0.00237 0.43794 31 O -0.45458 0.02530 -0.68520 32 O 0.45452 0.02513 -0.68513 33 O -0.00103 0.11012 -0.02705 34 O -0.00208 0.05342 0.53110 35 O -0.00742 0.01488 -0.02249 36 O 0.00696 0.01548 -0.02314 37 O 0.00495 -0.03855 -0.02338 38 O -0.00356 -0.01170 0.05874 39 O 0.00949 -0.01575 -0.01838 40 O -0.01326 -0.01625 -0.02120 41 O 0.00301 0.03499 -0.02571 42 O 0.01452 -0.00571 0.02170 43 O -0.01599 -0.01078 0.02149 44 O -0.00005 0.11018 1.34867 45 O 0.00000 -0.12801 1.35909 46 O 0.00001 0.01656 1.43736 47 Ru -0.00003 -0.02701 1.68169 48 Ru -0.00015 0.02031 -2.49491 49 Ru -0.00031 0.05460 0.44646 50 Ru 0.00069 0.01532 -0.32901 51 Ru -0.00012 -0.03025 0.05403 52 Ru -0.00046 -0.06681 -0.20384 53 Ru -0.00089 -0.04477 0.08693 54 Ru 0.00499 0.10452 0.22665 55 Ru 0.00002 0.03079 1.70910 56 Ru -0.00013 -0.02768 -2.25938 57 Ru -0.00155 0.00427 0.61680 58 Ru 0.00059 0.02763 -0.36601 59 Ru 0.00019 -0.00371 0.04713 60 Ru 0.00027 0.05719 -0.16757 61 Ru 0.00942 0.04059 -0.06209 62 Ru 0.00017 -0.01430 1.66886 63 Ru -0.00001 -0.00019 -2.29289 64 Ru -0.00031 -0.05268 0.32305 65 Ru 0.00031 -0.05765 -0.36505 66 Ru -0.00176 -0.02078 -0.02666 67 Ru -0.00143 0.00985 0.05999 68 Ru 0.00735 0.01728 0.08717 69 O 0.02093 0.11397 0.09584 70 O -0.00292 -0.00739 0.06069 71 O 0.07512 0.03581 -0.08880 72 Ni 0.00044 -0.02879 -0.01172 73 Ni 0.00621 0.04317 -0.02285 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197261 0.013447 20.170981 ( 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 -0.001752 0.002956 23.356681 ( 0.0000, 0.0000, 0.0000) 9 O 3.195881 0.010782 22.735867 ( 0.0000, 0.0000, 0.0000) 10 O 1.240058 1.549535 21.423000 ( 0.0000, 0.0000, 0.0000) 11 O 5.154040 1.549756 21.422790 ( 0.0000, 0.0000, 0.0000) 12 O -0.007474 0.073432 25.819074 ( 0.0000, 0.0000, 0.0000) 13 O 4.409842 1.567061 24.715599 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196676 3.099100 20.174891 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001672 3.092763 23.364084 ( 0.0000, 0.0000, 0.0000) 23 O 3.195257 3.098694 22.663779 ( 0.0000, 0.0000, 0.0000) 24 O 1.248077 4.652983 21.412298 ( 0.0000, 0.0000, 0.0000) 25 O 5.144609 4.652271 21.411563 ( 0.0000, 0.0000, 0.0000) 26 O -0.008287 3.041794 25.817039 ( 0.0000, 0.0000, 0.0000) 27 O 4.410734 4.683118 24.650023 ( 0.0000, 0.0000, 0.0000) 28 O 1.977650 4.680826 24.647435 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197003 6.208989 20.167836 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003681 6.211465 23.298533 ( 0.0000, 0.0000, 0.0000) 38 O 3.196299 6.213878 22.668447 ( 0.0000, 0.0000, 0.0000) 39 O 1.253959 7.780605 21.409753 ( 0.0000, 0.0000, 0.0000) 40 O 5.138745 7.781154 21.408349 ( 0.0000, 0.0000, 0.0000) 41 O -0.003404 6.221491 25.706501 ( 0.0000, 0.0000, 0.0000) 42 O 4.413055 7.733025 24.583504 ( 0.0000, 0.0000, 0.0000) 43 O 1.974558 7.736112 24.580345 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000916 -0.006972 21.439938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197053 1.523047 21.446337 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193505 -0.055546 24.862969 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004172 1.550350 24.763031 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000905 3.107165 21.435372 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196261 4.691959 21.435455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193978 3.126458 24.488959 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001349 6.211096 21.446690 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196538 7.769839 21.447046 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193645 6.217837 24.937033 ( 0.0000, 0.0000, 0.0000) 69 O 3.182296 6.213113 26.615295 ( 0.0000, 0.0000, 0.0000) 70 O 3.199044 -0.047406 26.554107 ( 0.0000, 0.0000, 0.0000) 71 O 1.977790 1.567539 24.718647 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003646 7.731228 24.572198 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003660 4.707301 24.568463 ( 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 07:33:20 -1.92 +inf -521.367591 3 1 +1.0151 iter: 2 07:34:17 -2.64 -2.51 -522.982800 3 1 +1.4927 iter: 3 07:35:14 -3.21 -1.97 -521.264777 3 1 +1.1165 iter: 4 07:36:11 -3.55 -2.67 -521.212950 3 1 +1.0315 iter: 5 07:37:08 -4.19 -3.15 -521.211200 3 1 +1.0102 iter: 6 07:38:05 -4.40 -3.20 -521.208484 3 1 +0.9855 iter: 7 07:39:02 -5.00 -3.37 -521.208654 2 1 +1.0082 iter: 8 07:39:59 -4.96 -3.27 -521.210488 3 1 +0.9893 iter: 9 07:40:56 -5.21 -3.28 -521.208589 2 1 +0.9919 iter: 10 07:41:53 -5.35 -3.44 -521.208815 2 1 +0.9831 iter: 11 07:42:50 -5.38 -3.48 -521.208739 2 1 +0.9724 iter: 12 07:43:47 -5.85 -3.59 -521.209150 2 1 +0.9665 iter: 13 07:44:43 -5.75 -3.55 -521.208319 2 1 +0.9726 iter: 14 07:45:41 -5.70 -3.63 -521.208147 2 1 +0.9719 iter: 15 07:46:37 -5.85 -3.75 -521.207935 2 1 +0.9771 iter: 16 07:47:34 -6.04 -3.73 -521.208092 2 1 +0.9747 iter: 17 07:48:31 -6.10 -3.84 -521.207863 2 1 +0.9805 iter: 18 07:49:29 -5.96 -3.79 -521.207941 2 1 +0.9784 iter: 19 07:50:26 -6.08 -3.93 -521.208061 2 1 +0.9774 iter: 20 07:51:23 -6.23 -3.93 -521.208303 2 1 +0.9739 iter: 21 07:52:20 -6.75 -4.09 -521.208247 2 1 +0.9736 Converged after 21 iterations. Dipole moment: (-57.017139, -48.796426, -0.363503) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.976119) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012033) 1 O ( 0.000000, 0.000000, 0.007780) 2 O ( 0.000000, 0.000000, 0.015533) 3 O ( 0.000000, 0.000000, 0.015548) 4 O ( 0.000000, 0.000000, -0.000887) 5 O ( 0.000000, 0.000000, -0.010019) 6 O ( 0.000000, 0.000000, 0.002532) 7 O ( 0.000000, 0.000000, 0.002528) 8 O ( 0.000000, 0.000000, 0.028107) 9 O ( 0.000000, 0.000000, 0.013517) 10 O ( 0.000000, 0.000000, 0.004515) 11 O ( 0.000000, 0.000000, 0.004478) 12 O ( 0.000000, 0.000000, -0.211072) 13 O ( 0.000000, 0.000000, 0.014952) 14 O ( 0.000000, 0.000000, 0.011384) 15 O ( 0.000000, 0.000000, 0.008019) 16 O ( 0.000000, 0.000000, 0.000981) 17 O ( 0.000000, 0.000000, 0.000976) 18 O ( 0.000000, 0.000000, -0.005270) 19 O ( 0.000000, 0.000000, -0.009584) 20 O ( 0.000000, 0.000000, -0.001313) 21 O ( 0.000000, 0.000000, -0.001347) 22 O ( 0.000000, 0.000000, 0.030465) 23 O ( 0.000000, 0.000000, 0.015934) 24 O ( 0.000000, 0.000000, 0.003442) 25 O ( 0.000000, 0.000000, 0.003518) 26 O ( 0.000000, 0.000000, -0.160781) 27 O ( 0.000000, 0.000000, 0.025086) 28 O ( 0.000000, 0.000000, 0.025896) 29 O ( 0.000000, 0.000000, 0.005323) 30 O ( 0.000000, 0.000000, 0.007911) 31 O ( 0.000000, 0.000000, 0.001753) 32 O ( 0.000000, 0.000000, 0.001767) 33 O ( 0.000000, 0.000000, 0.001560) 34 O ( 0.000000, 0.000000, -0.000777) 35 O ( 0.000000, 0.000000, -0.000891) 36 O ( 0.000000, 0.000000, -0.000901) 37 O ( 0.000000, 0.000000, 0.026154) 38 O ( 0.000000, 0.000000, 0.006105) 39 O ( 0.000000, 0.000000, 0.002530) 40 O ( 0.000000, 0.000000, 0.002589) 41 O ( 0.000000, 0.000000, 0.052188) 42 O ( 0.000000, 0.000000, 0.014006) 43 O ( 0.000000, 0.000000, 0.013881) 44 O ( 0.000000, 0.000000, -0.030440) 45 O ( 0.000000, 0.000000, -0.032148) 46 O ( 0.000000, 0.000000, 0.132668) 47 Ru ( 0.000000, 0.000000, 0.267804) 48 Ru ( 0.000000, 0.000000, -0.802134) 49 Ru ( 0.000000, 0.000000, 0.030868) 50 Ru ( 0.000000, 0.000000, -0.068426) 51 Ru ( 0.000000, 0.000000, 0.160353) 52 Ru ( 0.000000, 0.000000, -0.112166) 53 Ru ( 0.000000, 0.000000, 0.002941) 54 Ru ( 0.000000, 0.000000, -0.892303) 55 Ru ( 0.000000, 0.000000, 0.256537) 56 Ru ( 0.000000, 0.000000, 0.552491) 57 Ru ( 0.000000, 0.000000, 0.037383) 58 Ru ( 0.000000, 0.000000, -0.022980) 59 Ru ( 0.000000, 0.000000, 0.173383) 60 Ru ( 0.000000, 0.000000, -0.005108) 61 Ru ( 0.000000, 0.000000, 0.489299) 62 Ru ( 0.000000, 0.000000, -0.261842) 63 Ru ( 0.000000, 0.000000, 0.555244) 64 Ru ( 0.000000, 0.000000, -0.056284) 65 Ru ( 0.000000, 0.000000, 0.003524) 66 Ru ( 0.000000, 0.000000, -0.067302) 67 Ru ( 0.000000, 0.000000, 0.067963) 68 Ru ( 0.000000, 0.000000, -0.013059) 69 O ( 0.000000, 0.000000, -0.003367) 70 O ( 0.000000, 0.000000, -0.012825) 71 O ( 0.000000, 0.000000, 0.014777) 72 Ni ( 0.000000, 0.000000, 0.535469) 73 Ni ( 0.000000, 0.000000, 0.112504) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.336527 Potential: -549.517326 External: +0.000000 XC: -386.742061 Entropy (-ST): -0.402869 Local: +23.916047 -------------------------- Free energy: -521.409682 Extrapolated: -521.208247 Dipole-layer corrected work functions: 5.668728, 6.771566 eV Spin contamination: 3.330823 electrons Fermi level: -6.22015 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34044 0.30576 -6.27246 0.24668 0 341 -6.31028 0.28616 -6.25688 0.22528 0 342 -6.21974 0.16598 -6.23500 0.19124 0 343 -6.17664 0.09842 -6.19237 0.12152 1 340 -6.32270 0.29535 -6.27367 0.24823 1 341 -6.24254 0.20338 -6.19638 0.12779 1 342 -6.23260 0.18731 -6.14906 0.06480 1 343 -6.16422 0.08209 -6.12011 0.03971 No gap Forces in eV/Ang: 0 O -0.00010 0.03334 -0.33964 1 O 0.00017 0.01100 0.46902 2 O -0.57614 -0.00942 -0.69846 3 O 0.57615 -0.00946 -0.69845 4 O -0.00131 -0.17607 -0.08938 5 O -0.00093 0.06026 0.45138 6 O -0.01166 0.00903 -0.08677 7 O 0.01131 0.00821 -0.08859 8 O -0.00040 0.02866 0.06839 9 O -0.00104 0.03491 0.02703 10 O -0.02506 -0.02396 -0.00415 11 O 0.02231 -0.02399 -0.00687 12 O -0.02312 0.07132 0.12608 13 O -0.06100 0.00978 -0.17589 14 O -0.00020 -0.01522 -0.36513 15 O 0.00049 -0.00739 0.43348 16 O -0.46155 -0.00753 -0.68648 17 O 0.46152 -0.00756 -0.68634 18 O -0.00086 0.00764 -0.13329 19 O -0.00139 -0.08123 0.40246 20 O -0.02084 -0.03317 -0.05088 21 O 0.02032 -0.03325 -0.05278 22 O -0.00246 0.01018 0.03548 23 O 0.00511 -0.00431 -0.82760 24 O -0.01212 0.00360 -0.03908 25 O 0.01151 0.00335 -0.04010 26 O -0.01405 0.05235 0.13279 27 O -0.06390 -0.13415 0.07635 28 O 0.02720 -0.12423 0.05948 29 O 0.00009 -0.01212 -0.30714 30 O 0.00018 0.00081 0.44357 31 O -0.45436 0.02241 -0.68645 32 O 0.45430 0.02225 -0.68638 33 O -0.00057 0.16051 -0.03920 34 O -0.00229 0.05339 0.52819 35 O -0.00552 0.01509 -0.02284 36 O 0.00500 0.01566 -0.02378 37 O 0.00592 -0.04767 0.00111 38 O -0.00772 -0.03285 0.01200 39 O -0.00400 -0.02049 -0.01445 40 O 0.00020 -0.02227 -0.01790 41 O -0.00014 0.03091 -0.01811 42 O -0.00892 -0.01259 0.02018 43 O 0.00851 -0.01732 0.02440 44 O -0.00000 0.11010 1.34174 45 O -0.00003 -0.11746 1.35351 46 O 0.00005 0.00916 1.42345 47 Ru -0.00003 -0.01635 1.68434 48 Ru -0.00023 0.01498 -2.49088 49 Ru -0.00047 0.03917 0.42959 50 Ru 0.00072 0.01431 -0.32399 51 Ru -0.00113 -0.02913 0.07730 52 Ru -0.00031 -0.07461 -0.18754 53 Ru 0.00022 0.02614 -0.00697 54 Ru 0.00661 0.09166 0.13279 55 Ru 0.00002 0.02231 1.71448 56 Ru -0.00018 -0.02537 -2.27005 57 Ru -0.00177 0.00913 0.60330 58 Ru 0.00076 0.02505 -0.36540 59 Ru -0.00014 -0.00596 0.07148 60 Ru 0.00077 0.04162 -0.16224 61 Ru 0.00333 0.05409 0.34061 62 Ru 0.00015 -0.01690 1.66544 63 Ru -0.00010 0.00133 -2.29097 64 Ru -0.00043 -0.04087 0.29945 65 Ru 0.00044 -0.05454 -0.36223 66 Ru -0.00201 0.00527 -0.02680 67 Ru -0.00185 0.01015 0.07274 68 Ru 0.00422 -0.05663 0.03955 69 O 0.03288 0.14054 0.15855 70 O -0.00543 -0.00362 0.09622 71 O 0.07355 0.01994 -0.16775 72 Ni 0.00031 -0.02155 -0.00652 73 Ni 0.00440 0.04319 -0.00765 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.197104 0.009095 20.169765 ( 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 -0.001683 -0.000266 23.358599 ( 0.0000, 0.0000, 0.0000) 9 O 3.195697 0.012629 22.739483 ( 0.0000, 0.0000, 0.0000) 10 O 1.238552 1.548629 21.424045 ( 0.0000, 0.0000, 0.0000) 11 O 5.155505 1.548814 21.423739 ( 0.0000, 0.0000, 0.0000) 12 O -0.008473 0.076815 25.825472 ( 0.0000, 0.0000, 0.0000) 13 O 4.408002 1.569370 24.715805 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196564 3.098761 20.172253 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001639 3.095882 23.366801 ( 0.0000, 0.0000, 0.0000) 23 O 3.195602 3.097741 22.627195 ( 0.0000, 0.0000, 0.0000) 24 O 1.247973 4.653505 21.411464 ( 0.0000, 0.0000, 0.0000) 25 O 5.144672 4.652790 21.410772 ( 0.0000, 0.0000, 0.0000) 26 O -0.009015 3.043801 25.823035 ( 0.0000, 0.0000, 0.0000) 27 O 4.409168 4.676468 24.663612 ( 0.0000, 0.0000, 0.0000) 28 O 1.978874 4.674210 24.660621 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196897 6.213429 20.165647 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003425 6.208961 23.297063 ( 0.0000, 0.0000, 0.0000) 38 O 3.196109 6.212632 22.674613 ( 0.0000, 0.0000, 0.0000) 39 O 1.255032 7.779773 21.408843 ( 0.0000, 0.0000, 0.0000) 40 O 5.137466 7.780314 21.407338 ( 0.0000, 0.0000, 0.0000) 41 O -0.003248 6.223888 25.705037 ( 0.0000, 0.0000, 0.0000) 42 O 4.413051 7.732703 24.585056 ( 0.0000, 0.0000, 0.0000) 43 O 1.974476 7.735615 24.581860 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000940 -0.008527 21.442385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197045 1.517496 21.435957 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193448 -0.058057 24.866632 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003971 1.554995 24.774236 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000907 3.106811 21.437187 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196259 4.697265 21.426510 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194356 3.126629 24.455132 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001434 6.210405 21.445295 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196434 7.769624 21.449596 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193883 6.218021 24.941559 ( 0.0000, 0.0000, 0.0000) 69 O 3.183531 6.219800 26.620210 ( 0.0000, 0.0000, 0.0000) 70 O 3.198841 -0.047886 26.558253 ( 0.0000, 0.0000, 0.0000) 71 O 1.980009 1.570488 24.718662 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003612 7.730091 24.571605 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003386 4.710028 24.567773 ( 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 07:54:32 -1.88 +inf -522.225209 3 1 +0.9702 iter: 2 07:55:29 -2.15 -2.10 -534.136599 4 1 +0.5968 iter: 3 07:56:26 -2.58 -1.57 -521.566284 4 1 +1.2180 iter: 4 07:57:23 -2.86 -2.33 -521.238277 3 1 +1.1506 iter: 5 07:58:20 -3.50 -3.00 -521.230315 3 1 +1.0895 iter: 6 07:59:17 -4.04 -3.20 -521.230779 3 1 +1.0612 iter: 7 08:00:13 -4.75 -3.24 -521.230274 2 1 +1.0948 iter: 8 08:01:11 -4.81 -3.18 -521.229560 3 1 +1.0430 iter: 9 08:02:08 -5.17 -3.31 -521.227840 2 1 +1.0531 iter: 10 08:03:05 -4.92 -3.42 -521.228738 3 1 +1.0274 iter: 11 08:04:02 -5.02 -3.53 -521.228711 2 1 +1.0276 iter: 12 08:04:59 -5.27 -3.55 -521.232313 2 1 +0.9931 iter: 13 08:05:56 -5.20 -3.47 -521.227513 2 1 +1.0361 iter: 14 08:06:53 -4.90 -3.54 -521.225764 2 1 +1.0526 iter: 15 08:07:49 -5.39 -3.39 -521.225371 2 1 +1.0270 iter: 16 08:08:46 -5.62 -3.44 -521.225791 2 1 +1.0500 iter: 17 08:09:43 -4.50 -3.55 -521.223214 3 1 +0.9299 iter: 18 08:10:40 -4.81 -3.27 -521.223066 3 1 +0.8960 iter: 19 08:11:37 -4.97 -3.30 -521.226879 2 1 +0.9910 iter: 20 08:12:34 -4.91 -3.19 -521.229129 2 1 +0.9134 iter: 21 08:13:31 -5.16 -3.19 -521.222414 2 1 +0.9472 iter: 22 08:14:28 -5.63 -3.39 -521.221647 2 1 +0.9084 iter: 23 08:15:25 -5.45 -3.49 -521.222752 2 1 +0.9554 iter: 24 08:16:22 -4.63 -3.54 -521.223655 2 1 +0.7727 iter: 25 08:17:19 -4.22 -3.36 -521.225277 2 1 +0.5860 iter: 26 08:18:16 -4.58 -3.32 -521.226371 2 1 +0.7425 iter: 27 08:19:13 -4.82 -3.42 -521.231185 2 1 +0.7128 iter: 28 08:20:10 -4.72 -3.37 -521.220168 3 1 +0.7533 iter: 29 08:21:07 -4.34 -3.35 -521.211879 3 1 +0.7762 iter: 30 08:22:09 -4.35 -3.26 -521.226272 3 1 +0.7298 iter: 31 08:23:12 -4.14 -3.45 -521.237527 3 1 +0.6907 iter: 32 08:24:08 -4.20 -3.28 -521.216703 3 1 +0.7842 iter: 33 08:25:06 -4.22 -3.27 -521.214100 2 1 +0.8398 iter: 34 08:26:03 -5.10 -3.19 -521.216734 2 1 +0.8721 iter: 35 08:26:59 -4.95 -3.21 -521.220185 2 1 +0.9625 iter: 36 08:27:56 -4.53 -3.31 -521.208308 3 1 +0.7236 iter: 37 08:28:53 -4.35 -3.29 -521.218507 2 1 +0.9826 iter: 38 08:29:50 -4.31 -3.28 -521.252577 2 1 +0.9718 iter: 39 08:30:48 -4.68 -2.86 -521.216619 3 1 +0.9602 iter: 40 08:31:45 -5.05 -3.44 -521.215001 2 1 +0.9004 iter: 41 08:32:41 -4.93 -3.42 -521.219449 2 1 +0.9995 iter: 42 08:33:38 -4.66 -3.52 -521.224531 3 1 +1.0152 iter: 43 08:34:35 -4.65 -3.53 -521.215590 3 1 +0.9857 iter: 44 08:35:32 -4.26 -3.32 -521.205982 2 1 +0.9423 iter: 45 08:36:29 -4.29 -3.30 -521.220220 3 1 +0.9882 iter: 46 08:37:26 -5.19 -3.55 -521.218679 2 1 +0.9487 iter: 47 08:38:23 -4.75 -3.79 -521.224468 2 1 +1.0279 iter: 48 08:39:20 -4.50 -3.69 -521.233214 3 1 +1.0564 iter: 49 08:40:17 -4.31 -3.45 -521.215471 3 1 +0.9891 iter: 50 08:41:14 -4.96 -3.74 -521.221291 2 1 +0.9917 iter: 51 08:42:11 -5.16 -3.80 -521.225828 2 1 +0.9676 iter: 52 08:43:08 -4.39 -3.67 -521.210403 3 1 +1.1341 iter: 53 08:44:05 -4.83 -3.48 -521.215546 2 1 +1.1093 iter: 54 08:45:02 -4.98 -3.66 -521.219079 2 1 +1.1165 iter: 55 08:45:59 -5.80 -3.70 -521.218417 2 1 +1.1209 iter: 56 08:46:56 -5.60 -3.75 -521.221377 2 1 +1.1101 iter: 57 08:47:53 -5.75 -3.51 -521.218643 2 1 +1.1055 iter: 58 08:48:51 -5.57 -3.84 -521.219867 2 1 +1.0448 iter: 59 08:49:48 -5.00 -3.88 -521.219666 2 1 +1.2102 iter: 60 08:50:45 -5.18 -3.83 -521.222173 2 1 +1.2042 iter: 61 08:51:42 -5.33 -3.80 -521.217974 2 1 +1.2537 iter: 62 08:52:39 -5.46 -3.79 -521.221097 2 1 +1.2694 iter: 63 08:53:36 -5.15 -3.68 -521.215910 2 1 +1.2745 iter: 64 08:54:33 -5.54 -3.76 -521.216885 2 1 +1.3304 iter: 65 08:55:30 -5.38 -3.59 -521.219131 2 1 +1.4028 iter: 66 08:56:27 -5.31 -3.74 -521.216201 2 1 +1.2936 iter: 67 08:57:24 -4.83 -3.83 -521.223153 2 1 +1.4847 iter: 68 08:58:21 -4.69 -3.60 -521.216637 3 1 +1.2794 iter: 69 08:59:18 -4.86 -3.71 -521.218039 2 1 +1.1658 iter: 70 09:00:15 -5.22 -3.58 -521.219010 2 1 +1.3556 iter: 71 09:01:12 -4.73 -3.80 -521.224507 2 1 +1.5173 iter: 72 09:02:09 -4.55 -3.57 -521.217481 3 1 +1.1851 iter: 73 09:03:07 -4.86 -4.00 -521.221667 2 1 +1.3122 iter: 74 09:04:03 -5.18 -3.77 -521.224245 2 1 +1.2893 iter: 75 09:05:00 -4.62 -3.67 -521.215144 3 1 +1.4992 iter: 76 09:05:58 -4.79 -3.74 -521.220569 3 1 +1.4181 iter: 77 09:06:54 -5.48 -3.67 -521.220575 2 1 +1.4892 iter: 78 09:07:51 -5.45 -3.70 -521.221869 2 1 +1.4944 iter: 79 09:08:48 -5.14 -3.63 -521.224701 2 1 +1.5346 iter: 80 09:09:45 -5.29 -3.24 -521.224162 2 1 +1.5162 iter: 81 09:10:42 -5.55 -3.65 -521.226168 2 1 +1.5046 iter: 82 09:11:39 -5.69 -3.53 -521.222066 2 1 +1.5471 iter: 83 09:12:36 -5.43 -3.75 -521.220608 2 1 +1.6205 iter: 84 09:13:33 -5.61 -3.74 -521.221573 2 1 +1.6795 iter: 85 09:14:30 -5.21 -3.74 -521.222450 2 1 +1.4881 iter: 86 09:15:27 -4.73 -3.54 -521.227764 2 1 +1.8629 iter: 87 09:16:24 -4.81 -3.56 -521.221480 2 1 +1.5514 iter: 88 09:17:21 -5.55 -3.62 -521.222557 2 1 +1.5766 iter: 89 09:18:18 -5.73 -3.74 -521.224057 2 1 +1.5364 iter: 90 09:19:15 -5.81 -3.57 -521.223347 2 1 +1.5727 iter: 91 09:20:12 -5.42 -3.75 -521.224309 2 1 +1.6008 iter: 92 09:21:09 -5.08 -3.60 -521.226502 2 1 +1.5754 iter: 93 09:22:06 -5.49 -3.40 -521.224885 2 1 +1.5847 iter: 94 09:23:03 -5.35 -3.41 -521.226369 2 1 +1.5592 iter: 95 09:24:00 -5.53 -3.49 -521.227265 2 1 +1.5375 iter: 96 09:24:57 -5.61 -3.58 -521.228294 2 1 +1.4972 iter: 97 09:25:54 -5.37 -3.54 -521.231117 3 1 +1.5866 iter: 98 09:26:51 -5.27 -3.09 -521.227391 2 1 +1.4746 iter: 99 09:27:48 -5.60 -3.61 -521.226186 2 1 +1.4717 iter: 100 09:28:45 -5.40 -3.72 -521.226415 2 1 +1.4034 iter: 101 09:29:42 -5.23 -3.76 -521.227321 2 1 +1.3570 iter: 102 09:30:39 -5.36 -3.79 -521.227824 2 1 +1.3291 iter: 103 09:31:36 -5.33 -3.81 -521.231089 2 1 +1.2462 iter: 104 09:32:33 -5.23 -3.52 -521.225968 2 1 +1.4035 iter: 105 09:33:30 -5.18 -3.82 -521.224577 2 1 +1.4707 iter: 106 09:34:27 -5.48 -3.72 -521.224163 2 1 +1.4985 iter: 107 09:35:24 -5.78 -3.63 -521.225471 2 1 +1.5128 iter: 108 09:36:21 -5.99 -3.62 -521.225435 2 1 +1.4736 iter: 109 09:37:18 -5.56 -3.59 -521.225261 2 1 +1.4894 iter: 110 09:38:15 -5.48 -3.60 -521.226098 3 1 +1.4904 iter: 111 09:39:12 -5.51 -3.30 -521.225483 2 1 +1.4461 iter: 112 09:40:09 -6.07 -3.67 -521.225394 2 1 +1.4168 iter: 113 09:41:06 -5.95 -3.75 -521.225838 2 1 +1.4033 iter: 114 09:42:03 -5.69 -3.77 -521.225935 2 1 +1.3607 iter: 115 09:43:01 -6.11 -3.73 -521.226663 2 1 +1.3462 iter: 116 09:43:58 -5.93 -3.84 -521.227952 2 1 +1.2874 iter: 117 09:44:55 -4.97 -3.83 -521.224326 2 1 +1.5871 iter: 118 09:45:52 -5.91 -3.76 -521.224667 2 1 +1.5619 iter: 119 09:46:49 -5.66 -3.76 -521.225026 2 1 +1.5525 iter: 120 09:47:45 -5.99 -3.60 -521.224192 2 1 +1.5762 iter: 121 09:48:42 -5.48 -3.63 -521.224096 2 1 +1.5231 iter: 122 09:49:39 -6.05 -3.78 -521.223373 2 1 +1.5283 iter: 123 09:50:36 -6.07 -3.79 -521.224840 2 1 +1.4654 iter: 124 09:51:33 -6.07 -3.75 -521.223731 2 1 +1.5171 iter: 125 09:52:30 -6.39 -3.97 -521.223354 2 1 +1.5083 iter: 126 09:53:27 -6.47 -3.90 -521.224235 2 1 +1.4737 iter: 127 09:54:24 -5.91 -3.97 -521.222814 2 1 +1.5211 iter: 128 09:55:21 -5.79 -3.98 -521.222259 2 1 +1.5254 iter: 129 09:56:18 -5.57 -3.87 -521.221551 2 1 +1.5155 iter: 130 09:57:15 -5.71 -3.83 -521.222362 2 1 +1.4929 iter: 131 09:58:12 -6.48 -3.92 -521.222141 2 1 +1.4829 iter: 132 09:59:09 -6.15 -3.85 -521.221822 2 1 +1.4529 iter: 133 10:00:06 -5.82 -3.78 -521.221221 2 1 +1.4162 iter: 134 10:01:03 -6.18 -3.67 -521.222084 2 1 +1.4122 iter: 135 10:02:00 -5.99 -3.80 -521.221248 2 1 +1.3924 iter: 136 10:02:57 -6.19 -3.90 -521.222122 2 1 +1.3889 iter: 137 10:03:54 -5.33 -3.98 -521.219668 2 1 +1.4013 iter: 138 10:04:51 -6.16 -3.71 -521.219985 2 1 +1.4018 iter: 139 10:05:48 -6.15 -3.72 -521.220598 2 1 +1.3898 iter: 140 10:06:45 -6.03 -3.91 -521.219706 2 1 +1.3993 iter: 141 10:07:42 -5.78 -3.86 -521.220604 2 1 +1.3844 iter: 142 10:08:39 -6.02 -3.79 -521.222692 2 1 +1.3571 iter: 143 10:09:36 -6.06 -3.58 -521.221166 2 1 +1.3635 iter: 144 10:10:33 -6.02 -3.97 -521.221951 2 1 +1.3284 iter: 145 10:11:30 -5.60 -4.01 -521.220659 2 1 +1.4294 iter: 146 10:12:27 -6.15 -3.89 -521.220746 2 1 +1.4471 iter: 147 10:13:24 -6.31 -3.67 -521.220941 2 1 +1.4451 iter: 148 10:14:22 -6.43 -3.92 -521.220701 2 1 +1.4381 iter: 149 10:15:18 -6.36 -3.93 -521.221533 2 1 +1.4193 iter: 150 10:16:16 -6.43 -3.83 -521.220534 2 1 +1.4415 iter: 151 10:17:12 -6.00 -3.96 -521.219952 2 1 +1.4614 iter: 152 10:18:09 -5.76 -3.95 -521.221295 2 1 +1.4018 iter: 153 10:19:06 -5.72 -3.97 -521.220395 2 1 +1.4536 iter: 154 10:20:03 -6.07 -3.99 -521.220432 2 1 +1.4390 iter: 155 10:21:00 -6.22 -3.94 -521.221181 2 1 +1.4118 iter: 156 10:21:57 -6.18 -4.06 -521.220247 2 1 +1.4656 Converged after 156 iterations. Dipole moment: (-56.962558, -48.197213, -0.367791) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.474814) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009783) 1 O ( 0.000000, 0.000000, 0.016054) 2 O ( 0.000000, 0.000000, 0.009289) 3 O ( 0.000000, 0.000000, 0.009304) 4 O ( 0.000000, 0.000000, 0.000469) 5 O ( 0.000000, 0.000000, -0.008569) 6 O ( 0.000000, 0.000000, 0.001692) 7 O ( 0.000000, 0.000000, 0.001684) 8 O ( 0.000000, 0.000000, 0.027559) 9 O ( 0.000000, 0.000000, 0.012795) 10 O ( 0.000000, 0.000000, 0.004025) 11 O ( 0.000000, 0.000000, 0.003951) 12 O ( 0.000000, 0.000000, -0.214540) 13 O ( 0.000000, 0.000000, 0.012879) 14 O ( 0.000000, 0.000000, 0.009283) 15 O ( 0.000000, 0.000000, 0.016329) 16 O ( 0.000000, 0.000000, -0.005815) 17 O ( 0.000000, 0.000000, -0.005818) 18 O ( 0.000000, 0.000000, -0.004627) 19 O ( 0.000000, 0.000000, -0.007922) 20 O ( 0.000000, 0.000000, -0.001321) 21 O ( 0.000000, 0.000000, -0.001340) 22 O ( 0.000000, 0.000000, 0.029890) 23 O ( 0.000000, 0.000000, 0.013119) 24 O ( 0.000000, 0.000000, 0.003278) 25 O ( 0.000000, 0.000000, 0.003351) 26 O ( 0.000000, 0.000000, -0.153484) 27 O ( 0.000000, 0.000000, 0.022300) 28 O ( 0.000000, 0.000000, 0.023076) 29 O ( 0.000000, 0.000000, 0.000567) 30 O ( 0.000000, 0.000000, 0.020513) 31 O ( 0.000000, 0.000000, -0.005053) 32 O ( 0.000000, 0.000000, -0.005037) 33 O ( 0.000000, 0.000000, 0.001610) 34 O ( 0.000000, 0.000000, -0.000182) 35 O ( 0.000000, 0.000000, -0.001441) 36 O ( 0.000000, 0.000000, -0.001453) 37 O ( 0.000000, 0.000000, 0.025752) 38 O ( 0.000000, 0.000000, 0.007919) 39 O ( 0.000000, 0.000000, 0.002089) 40 O ( 0.000000, 0.000000, 0.002139) 41 O ( 0.000000, 0.000000, 0.058527) 42 O ( 0.000000, 0.000000, 0.014797) 43 O ( 0.000000, 0.000000, 0.014680) 44 O ( 0.000000, 0.000000, 0.040009) 45 O ( 0.000000, 0.000000, 0.037676) 46 O ( 0.000000, 0.000000, 0.149369) 47 Ru ( 0.000000, 0.000000, 0.170222) 48 Ru ( 0.000000, 0.000000, -0.385737) 49 Ru ( 0.000000, 0.000000, -0.008106) 50 Ru ( 0.000000, 0.000000, -0.048241) 51 Ru ( 0.000000, 0.000000, 0.138308) 52 Ru ( 0.000000, 0.000000, -0.092558) 53 Ru ( 0.000000, 0.000000, 0.015399) 54 Ru ( 0.000000, 0.000000, -0.884186) 55 Ru ( 0.000000, 0.000000, 0.154177) 56 Ru ( 0.000000, 0.000000, 0.651247) 57 Ru ( 0.000000, 0.000000, 0.007624) 58 Ru ( 0.000000, 0.000000, -0.007609) 59 Ru ( 0.000000, 0.000000, 0.172485) 60 Ru ( 0.000000, 0.000000, 0.005319) 61 Ru ( 0.000000, 0.000000, 0.462113) 62 Ru ( 0.000000, 0.000000, -0.328361) 63 Ru ( 0.000000, 0.000000, 0.645682) 64 Ru ( 0.000000, 0.000000, -0.087687) 65 Ru ( 0.000000, 0.000000, 0.027470) 66 Ru ( 0.000000, 0.000000, -0.067793) 67 Ru ( 0.000000, 0.000000, 0.080396) 68 Ru ( 0.000000, 0.000000, -0.012399) 69 O ( 0.000000, 0.000000, -0.003607) 70 O ( 0.000000, 0.000000, -0.006652) 71 O ( 0.000000, 0.000000, 0.012677) 72 Ni ( 0.000000, 0.000000, 0.560330) 73 Ni ( 0.000000, 0.000000, 0.056091) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.397732 Potential: -549.654440 External: +0.000000 XC: -386.662513 Entropy (-ST): -0.414135 Local: +23.906042 -------------------------- Free energy: -521.427314 Extrapolated: -521.220247 Dipole-layer corrected work functions: 5.665143, 6.780991 eV Spin contamination: 2.823892 electrons Fermi level: -6.22307 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35179 0.30973 -6.27562 0.24699 0 341 -6.34041 0.30423 -6.24458 0.20197 0 342 -6.23505 0.18655 -6.19827 0.12617 0 343 -6.17297 0.08952 -6.19550 0.12185 1 340 -6.32254 0.29323 -6.22553 0.17078 1 341 -6.25374 0.21625 -6.20379 0.13493 1 342 -6.23884 0.19274 -6.14978 0.06253 1 343 -6.19356 0.11887 -6.12218 0.03912 No gap Forces in eV/Ang: 0 O -0.00015 0.02816 -0.34746 1 O 0.00021 0.05114 0.41209 2 O -0.49510 -0.00989 -0.69951 3 O 0.49518 -0.00993 -0.69940 4 O -0.00126 -0.18049 -0.10619 5 O -0.00078 0.05695 0.46372 6 O -0.02475 0.00637 -0.09313 7 O 0.02435 0.00566 -0.09515 8 O -0.00188 0.03773 0.05696 9 O 0.00159 0.02464 -0.01955 10 O -0.01324 -0.02782 -0.01919 11 O 0.00945 -0.02742 -0.02234 12 O -0.01387 0.13130 0.14086 13 O -0.03274 0.01338 -0.19411 14 O -0.00023 -0.00899 -0.37310 15 O 0.00058 -0.04576 0.35298 16 O -0.49315 0.00864 -0.69261 17 O 0.49317 0.00862 -0.69247 18 O 0.00041 -0.01191 -0.19621 19 O -0.00125 -0.08440 0.41027 20 O -0.01875 -0.02809 -0.04741 21 O 0.01826 -0.02821 -0.04945 22 O -0.00521 0.00559 0.03203 23 O -0.00109 0.01506 -0.51497 24 O -0.02474 0.00483 -0.06005 25 O 0.02258 0.00437 -0.06172 26 O -0.00326 0.02932 0.16304 27 O -0.05734 -0.15266 0.02938 28 O 0.07847 -0.13754 0.05511 29 O 0.00005 -0.01340 -0.30075 30 O 0.00030 -0.00481 0.62103 31 O -0.48611 0.00562 -0.69216 32 O 0.48609 0.00551 -0.69208 33 O -0.00042 0.17707 -0.06683 34 O -0.00236 0.05365 0.51021 35 O 0.00188 0.01179 -0.02997 36 O -0.00245 0.01231 -0.03110 37 O 0.00597 -0.03738 -0.00184 38 O -0.00605 -0.03169 -0.01909 39 O -0.01578 -0.01806 0.00210 40 O 0.01286 -0.02052 -0.00098 41 O -0.00334 0.01340 -0.01166 42 O -0.02106 -0.01769 0.02236 43 O 0.02288 -0.02224 0.02931 44 O 0.00006 -0.05599 1.43068 45 O -0.00001 0.04816 1.45602 46 O 0.00008 0.01184 1.33388 47 Ru -0.00003 0.00299 1.69156 48 Ru -0.00029 0.01047 -2.26938 49 Ru -0.00074 -0.00998 0.35528 50 Ru 0.00077 0.01479 -0.31692 51 Ru -0.00138 -0.01906 0.09413 52 Ru -0.00044 -0.03321 -0.13524 53 Ru 0.00451 0.07146 -0.01183 54 Ru 0.00220 0.05433 0.10697 55 Ru -0.00001 0.00660 1.72236 56 Ru -0.00035 0.03180 -2.41775 57 Ru -0.00213 0.03558 0.52819 58 Ru 0.00102 0.00643 -0.37272 59 Ru -0.00058 -0.00816 0.08003 60 Ru 0.00032 -0.01602 -0.13846 61 Ru -0.00317 0.01712 0.57538 62 Ru 0.00007 -0.01843 1.68381 63 Ru -0.00021 -0.05029 -2.44198 64 Ru -0.00078 -0.01583 0.26769 65 Ru 0.00068 -0.03536 -0.36537 66 Ru -0.00104 0.00394 -0.02958 67 Ru -0.00286 0.00671 0.07319 68 Ru -0.00212 -0.08308 0.08928 69 O 0.03108 0.13180 0.13198 70 O -0.00574 0.01722 0.04438 71 O 0.04181 0.01324 -0.18572 72 Ni 0.00013 -0.01156 -0.00479 73 Ni -0.00125 0.02749 0.01636 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.196963 0.002874 20.167035 ( 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 -0.001671 -0.002013 23.360903 ( 0.0000, 0.0000, 0.0000) 9 O 3.195605 0.014375 22.741589 ( 0.0000, 0.0000, 0.0000) 10 O 1.237297 1.547451 21.424439 ( 0.0000, 0.0000, 0.0000) 11 O 5.156660 1.547616 21.424007 ( 0.0000, 0.0000, 0.0000) 12 O -0.009384 0.081907 25.832709 ( 0.0000, 0.0000, 0.0000) 13 O 4.406348 1.571375 24.712722 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196496 3.098162 20.166602 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001718 3.098329 23.369373 ( 0.0000, 0.0000, 0.0000) 23 O 3.195791 3.097476 22.594140 ( 0.0000, 0.0000, 0.0000) 24 O 1.247403 4.654008 21.409708 ( 0.0000, 0.0000, 0.0000) 25 O 5.145164 4.653283 21.409016 ( 0.0000, 0.0000, 0.0000) 26 O -0.009536 3.045551 25.830391 ( 0.0000, 0.0000, 0.0000) 27 O 4.407088 4.668857 24.674061 ( 0.0000, 0.0000, 0.0000) 28 O 1.981420 4.666915 24.671465 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196809 6.219748 20.162697 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003132 6.206505 23.295912 ( 0.0000, 0.0000, 0.0000) 38 O 3.195870 6.211161 22.678816 ( 0.0000, 0.0000, 0.0000) 39 O 1.255513 7.778868 21.408321 ( 0.0000, 0.0000, 0.0000) 40 O 5.136788 7.779358 21.406696 ( 0.0000, 0.0000, 0.0000) 41 O -0.003211 6.225809 25.703750 ( 0.0000, 0.0000, 0.0000) 42 O 4.412613 7.732141 24.586625 ( 0.0000, 0.0000, 0.0000) 43 O 1.974897 7.734851 24.583537 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000984 -0.009955 21.445852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197030 1.513121 21.426224 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193517 -0.058452 24.869356 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003810 1.559192 24.784150 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000921 3.106396 21.439885 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196259 4.700497 21.417574 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194556 3.126681 24.440140 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001508 6.209997 21.443729 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196300 7.769537 21.452631 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193972 6.216538 24.947132 ( 0.0000, 0.0000, 0.0000) 69 O 3.184967 6.226962 26.625546 ( 0.0000, 0.0000, 0.0000) 70 O 3.198587 -0.047812 26.561535 ( 0.0000, 0.0000, 0.0000) 71 O 1.982063 1.572893 24.715591 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003584 7.729134 24.571099 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003241 4.712405 24.567760 ( 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 10:24:10 -2.12 +inf -522.795992 3 1 +1.0377 iter: 2 10:25:07 -2.03 -2.01 -541.207191 3 1 +0.6679 iter: 3 10:26:04 -2.37 -1.48 -521.668546 4 1 +1.2968 iter: 4 10:27:01 -2.73 -2.28 -521.260457 3 1 +1.2191 iter: 5 10:27:59 -3.28 -2.91 -521.246136 3 1 +1.0630 iter: 6 10:28:56 -3.92 -3.13 -521.242885 2 1 +1.0607 iter: 7 10:29:53 -4.30 -3.23 -521.249315 2 1 +0.9543 iter: 8 10:30:50 -4.32 -3.25 -521.258793 2 1 +0.8053 iter: 9 10:31:47 -5.13 -3.18 -521.261733 2 1 +0.8065 iter: 10 10:32:44 -4.81 -3.08 -521.266753 2 1 +0.7416 iter: 11 10:33:41 -4.70 -3.19 -521.272476 3 1 +0.6921 iter: 12 10:34:38 -4.74 -3.10 -521.276021 2 1 +0.6450 iter: 13 10:35:35 -4.47 -3.08 -521.295414 2 1 +0.5379 iter: 14 10:36:31 -4.76 -3.08 -521.297873 3 1 +0.5766 iter: 15 10:37:29 -4.33 -2.85 -521.265873 2 1 +0.6044 iter: 16 10:38:26 -4.43 -3.16 -521.261821 3 1 +0.6840 iter: 17 10:39:23 -4.80 -3.20 -521.259980 2 1 +0.6414 iter: 18 10:40:20 -4.79 -3.18 -521.260708 3 1 +0.7609 iter: 19 10:41:17 -4.85 -3.21 -521.255845 2 1 +0.7329 iter: 20 10:42:15 -4.87 -3.32 -521.252851 2 1 +0.7658 iter: 21 10:43:12 -5.17 -3.34 -521.252835 2 1 +0.8057 iter: 22 10:44:09 -4.96 -3.39 -521.254353 2 1 +0.7672 iter: 23 10:45:06 -5.23 -3.36 -521.253451 3 1 +0.7801 iter: 24 10:46:03 -5.49 -3.46 -521.253005 2 1 +0.7935 iter: 25 10:47:00 -5.45 -3.49 -521.251793 2 1 +0.8529 iter: 26 10:47:57 -5.05 -3.49 -521.254089 3 1 +0.7310 iter: 27 10:48:54 -4.96 -3.47 -521.251838 3 1 +0.8883 iter: 28 10:49:51 -5.03 -3.52 -521.250196 2 1 +0.9887 iter: 29 10:50:48 -4.99 -3.51 -521.253940 2 1 +0.7057 iter: 30 10:51:45 -4.36 -3.48 -521.259003 3 1 +0.3885 iter: 31 10:52:42 -4.31 -3.32 -521.252491 3 1 +0.8302 iter: 32 10:53:39 -4.76 -3.57 -521.252309 2 1 +0.8922 iter: 33 10:54:36 -4.81 -3.61 -521.254101 3 1 +1.0055 iter: 34 10:55:33 -5.06 -3.24 -521.253245 3 1 +0.8274 iter: 35 10:56:31 -5.17 -3.71 -521.253886 2 1 +0.7729 iter: 36 10:57:28 -5.53 -3.59 -521.255406 2 1 +0.7601 iter: 37 10:58:25 -5.74 -3.54 -521.255479 2 1 +0.7430 iter: 38 10:59:22 -5.35 -3.62 -521.252591 2 1 +0.8128 iter: 39 11:00:19 -5.33 -3.52 -521.254213 2 1 +0.7629 iter: 40 11:01:16 -4.94 -3.59 -521.258992 2 1 +0.7010 iter: 41 11:02:13 -5.50 -3.33 -521.256909 2 1 +0.7308 iter: 42 11:03:10 -5.51 -3.49 -521.255975 2 1 +0.7458 iter: 43 11:04:07 -5.42 -3.51 -521.254249 2 1 +0.7650 iter: 44 11:05:04 -5.48 -3.61 -521.253706 2 1 +0.7913 iter: 45 11:06:00 -5.57 -3.55 -521.254086 2 1 +0.7940 iter: 46 11:06:57 -5.90 -3.61 -521.253470 2 1 +0.8004 iter: 47 11:07:54 -5.76 -3.72 -521.253509 2 1 +0.8028 iter: 48 11:08:51 -5.76 -3.78 -521.253276 2 1 +0.8083 iter: 49 11:09:48 -6.09 -3.77 -521.253973 2 1 +0.8077 iter: 50 11:10:45 -6.02 -3.75 -521.253159 2 1 +0.8193 iter: 51 11:11:42 -6.13 -3.87 -521.253058 2 1 +0.8332 iter: 52 11:12:39 -6.42 -3.92 -521.252986 2 1 +0.8313 iter: 53 11:13:36 -6.21 -4.01 -521.253119 2 1 +0.8469 Converged after 53 iterations. Dipole moment: (-56.901994, -47.860103, -0.366088) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.824978) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012301) 1 O ( 0.000000, 0.000000, 0.006729) 2 O ( 0.000000, 0.000000, 0.015981) 3 O ( 0.000000, 0.000000, 0.015985) 4 O ( 0.000000, 0.000000, -0.000481) 5 O ( 0.000000, 0.000000, -0.009690) 6 O ( 0.000000, 0.000000, 0.002317) 7 O ( 0.000000, 0.000000, 0.002313) 8 O ( 0.000000, 0.000000, 0.029090) 9 O ( 0.000000, 0.000000, 0.016098) 10 O ( 0.000000, 0.000000, 0.003560) 11 O ( 0.000000, 0.000000, 0.003456) 12 O ( 0.000000, 0.000000, -0.218001) 13 O ( 0.000000, 0.000000, 0.013601) 14 O ( 0.000000, 0.000000, 0.011603) 15 O ( 0.000000, 0.000000, 0.006972) 16 O ( 0.000000, 0.000000, -0.001053) 17 O ( 0.000000, 0.000000, -0.001055) 18 O ( 0.000000, 0.000000, -0.004660) 19 O ( 0.000000, 0.000000, -0.008792) 20 O ( 0.000000, 0.000000, -0.001448) 21 O ( 0.000000, 0.000000, -0.001475) 22 O ( 0.000000, 0.000000, 0.031190) 23 O ( 0.000000, 0.000000, 0.011185) 24 O ( 0.000000, 0.000000, 0.003117) 25 O ( 0.000000, 0.000000, 0.003166) 26 O ( 0.000000, 0.000000, -0.154851) 27 O ( 0.000000, 0.000000, 0.022332) 28 O ( 0.000000, 0.000000, 0.023014) 29 O ( 0.000000, 0.000000, 0.002284) 30 O ( 0.000000, 0.000000, 0.006198) 31 O ( 0.000000, 0.000000, 0.000372) 32 O ( 0.000000, 0.000000, 0.000384) 33 O ( 0.000000, 0.000000, 0.001900) 34 O ( 0.000000, 0.000000, -0.000746) 35 O ( 0.000000, 0.000000, -0.001365) 36 O ( 0.000000, 0.000000, -0.001375) 37 O ( 0.000000, 0.000000, 0.028509) 38 O ( 0.000000, 0.000000, 0.007446) 39 O ( 0.000000, 0.000000, 0.001770) 40 O ( 0.000000, 0.000000, 0.001807) 41 O ( 0.000000, 0.000000, 0.056528) 42 O ( 0.000000, 0.000000, 0.015215) 43 O ( 0.000000, 0.000000, 0.015100) 44 O ( 0.000000, 0.000000, -0.043619) 45 O ( 0.000000, 0.000000, -0.028411) 46 O ( 0.000000, 0.000000, 0.132688) 47 Ru ( 0.000000, 0.000000, 0.291459) 48 Ru ( 0.000000, 0.000000, -0.829044) 49 Ru ( 0.000000, 0.000000, 0.018782) 50 Ru ( 0.000000, 0.000000, -0.067142) 51 Ru ( 0.000000, 0.000000, 0.134828) 52 Ru ( 0.000000, 0.000000, -0.088820) 53 Ru ( 0.000000, 0.000000, -0.001109) 54 Ru ( 0.000000, 0.000000, -0.894755) 55 Ru ( 0.000000, 0.000000, 0.248294) 56 Ru ( 0.000000, 0.000000, 0.604463) 57 Ru ( 0.000000, 0.000000, 0.038430) 58 Ru ( 0.000000, 0.000000, -0.024940) 59 Ru ( 0.000000, 0.000000, 0.171398) 60 Ru ( 0.000000, 0.000000, 0.007954) 61 Ru ( 0.000000, 0.000000, 0.458487) 62 Ru ( 0.000000, 0.000000, -0.317961) 63 Ru ( 0.000000, 0.000000, 0.486077) 64 Ru ( 0.000000, 0.000000, -0.056826) 65 Ru ( 0.000000, 0.000000, 0.011283) 66 Ru ( 0.000000, 0.000000, -0.067364) 67 Ru ( 0.000000, 0.000000, 0.072955) 68 Ru ( 0.000000, 0.000000, -0.011768) 69 O ( 0.000000, 0.000000, -0.004973) 70 O ( 0.000000, 0.000000, -0.017871) 71 O ( 0.000000, 0.000000, 0.013436) 72 Ni ( 0.000000, 0.000000, 0.573621) 73 Ni ( 0.000000, 0.000000, 0.083257) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.746538 Potential: -550.011832 External: +0.000000 XC: -386.696780 Entropy (-ST): -0.398231 Local: +23.908070 -------------------------- Free energy: -521.452235 Extrapolated: -521.253119 Dipole-layer corrected work functions: 5.671132, 6.781811 eV Spin contamination: 3.437497 electrons Fermi level: -6.22647 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35829 0.31105 -6.28241 0.25126 0 341 -6.31056 0.28104 -6.26996 0.23489 0 342 -6.23108 0.17433 -6.24730 0.20089 0 343 -6.17105 0.08272 -6.20697 0.13457 1 340 -6.32504 0.29259 -6.28062 0.24902 1 341 -6.24387 0.19537 -6.20490 0.13126 1 342 -6.23247 0.17665 -6.15154 0.06087 1 343 -6.17110 0.08278 -6.12900 0.04154 No gap Forces in eV/Ang: 0 O -0.00021 0.03886 -0.34382 1 O 0.00033 -0.00661 0.45699 2 O -0.58297 -0.00963 -0.70014 3 O 0.58307 -0.00969 -0.70008 4 O -0.00112 -0.20227 -0.12874 5 O -0.00078 0.05013 0.48046 6 O -0.01215 0.00085 -0.08617 7 O 0.01167 0.00026 -0.08842 8 O -0.00382 0.05292 0.05773 9 O 0.00352 0.00884 -0.04289 10 O 0.00280 -0.03556 -0.02862 11 O -0.00725 -0.03467 -0.03248 12 O -0.00157 0.12557 0.10977 13 O 0.01573 -0.00128 -0.18266 14 O -0.00026 -0.01566 -0.37318 15 O 0.00061 -0.00482 0.43276 16 O -0.47394 -0.00346 -0.68588 17 O 0.47397 -0.00344 -0.68574 18 O 0.00415 0.01577 -0.25369 19 O -0.00115 -0.08700 0.42197 20 O -0.02003 -0.02738 -0.05069 21 O 0.01951 -0.02749 -0.05298 22 O -0.00652 -0.00255 0.03962 23 O 0.01320 0.02742 0.03288 24 O -0.01672 0.00461 -0.07248 25 O 0.01243 0.00420 -0.07486 26 O 0.00746 0.00996 0.16138 27 O -0.02533 -0.08066 -0.03247 28 O 0.05175 -0.06856 -0.03077 29 O 0.00004 -0.01612 -0.29924 30 O 0.00030 0.00880 0.42114 31 O -0.44620 0.01925 -0.68745 32 O 0.44617 0.01913 -0.68734 33 O 0.00136 0.14154 -0.01548 34 O -0.00248 0.05668 0.51038 35 O 0.00526 0.01550 -0.05322 36 O -0.00586 0.01598 -0.05461 37 O 0.00534 -0.02396 -0.00871 38 O -0.00089 -0.04769 -0.06031 39 O -0.01963 -0.01670 0.01916 40 O 0.01810 -0.01849 0.01801 41 O -0.00469 0.00452 -0.00936 42 O -0.02550 -0.01861 0.03396 43 O 0.03099 -0.02463 0.04480 44 O 0.00010 0.12690 1.33361 45 O -0.00004 -0.10691 1.33510 46 O 0.00010 -0.01365 1.42682 47 Ru -0.00002 -0.01142 1.68249 48 Ru -0.00042 0.02500 -2.51675 49 Ru -0.00100 -0.00359 0.35715 50 Ru 0.00089 0.01239 -0.31557 51 Ru -0.00222 -0.00239 0.07710 52 Ru -0.00134 -0.01111 -0.11192 53 Ru 0.00622 0.07393 -0.05134 54 Ru -0.00075 0.02695 -0.01227 55 Ru 0.00001 0.02027 1.72208 56 Ru -0.00034 -0.03042 -2.31079 57 Ru -0.00228 0.01114 0.51708 58 Ru 0.00123 0.00897 -0.37081 59 Ru -0.00142 -0.01122 0.06711 60 Ru -0.00097 -0.04551 -0.10764 61 Ru 0.00020 -0.02984 0.30498 62 Ru 0.00007 -0.02084 1.65251 63 Ru -0.00025 -0.00176 -2.26641 64 Ru -0.00082 0.00251 0.23401 65 Ru 0.00086 -0.03454 -0.35657 66 Ru -0.00117 0.00459 -0.01588 67 Ru -0.00242 0.01467 0.04256 68 Ru 0.00064 -0.09536 0.03895 69 O 0.00208 0.13332 0.14076 70 O -0.00584 0.03251 0.01239 71 O -0.01555 -0.00945 -0.18427 72 Ni -0.00041 0.01236 0.01230 73 Ni -0.00217 -0.00934 0.04249 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru 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 3.196905 -0.003067 20.163610 ( 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 -0.001743 -0.001258 23.362792 ( 0.0000, 0.0000, 0.0000) 9 O 3.195653 0.015071 22.741310 ( 0.0000, 0.0000, 0.0000) 10 O 1.236999 1.546399 21.423958 ( 0.0000, 0.0000, 0.0000) 11 O 5.156839 1.546578 21.423413 ( 0.0000, 0.0000, 0.0000) 12 O -0.009694 0.085744 25.836917 ( 0.0000, 0.0000, 0.0000) 13 O 4.406112 1.571844 24.707851 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196561 3.098354 20.159888 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001872 3.098880 23.370860 ( 0.0000, 0.0000, 0.0000) 23 O 3.196104 3.097978 22.584959 ( 0.0000, 0.0000, 0.0000) 24 O 1.246900 4.654237 21.407754 ( 0.0000, 0.0000, 0.0000) 25 O 5.145561 4.653499 21.407010 ( 0.0000, 0.0000, 0.0000) 26 O -0.009549 3.046259 25.835625 ( 0.0000, 0.0000, 0.0000) 27 O 4.405909 4.665119 24.675985 ( 0.0000, 0.0000, 0.0000) 28 O 1.983096 4.663519 24.673460 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196813 6.224471 20.161589 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002941 6.205302 23.295499 ( 0.0000, 0.0000, 0.0000) 38 O 3.195766 6.209778 22.678636 ( 0.0000, 0.0000, 0.0000) 39 O 1.255223 7.778269 21.408543 ( 0.0000, 0.0000, 0.0000) 40 O 5.136991 7.778706 21.406858 ( 0.0000, 0.0000, 0.0000) 41 O -0.003297 6.226435 25.703193 ( 0.0000, 0.0000, 0.0000) 42 O 4.411985 7.731613 24.587719 ( 0.0000, 0.0000, 0.0000) 43 O 1.975629 7.734145 24.584885 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001041 -0.010430 21.448389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196999 1.511743 21.421188 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193662 -0.056969 24.869086 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003762 1.561028 24.786501 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000954 3.106065 21.442032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196243 4.700364 21.412856 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194631 3.126230 24.444062 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001553 6.210055 21.442965 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196217 7.769835 21.454337 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194012 6.214073 24.949555 ( 0.0000, 0.0000, 0.0000) 69 O 3.185446 6.231666 26.629781 ( 0.0000, 0.0000, 0.0000) 70 O 3.198395 -0.047157 26.562670 ( 0.0000, 0.0000, 0.0000) 71 O 1.982445 1.573319 24.710706 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003585 7.729099 24.571208 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003238 4.712884 24.568615 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:15:44 -2.79 +inf -522.381594 3 1 +1.3928 iter: 2 11:16:39 -2.24 -2.06 -537.927262 3 1 +1.0247 iter: 3 11:17:37 -2.41 -1.48 -521.266284 3 1 +1.0673 iter: 4 11:18:34 -3.28 -2.77 -521.243740 3 1 +0.9166 iter: 5 11:19:31 -3.95 -2.95 -521.233083 3 1 +0.7877 iter: 6 11:20:29 -4.35 -3.12 -521.224748 3 1 +0.8116 iter: 7 11:21:27 -4.50 -3.16 -521.221799 2 1 +0.7661 iter: 8 11:22:25 -4.26 -3.18 -521.226434 2 1 +0.6209 iter: 9 11:23:23 -4.39 -3.19 -521.236701 2 1 +0.5949 iter: 10 11:24:21 -3.77 -3.18 -521.275346 2 1 +0.5585 iter: 11 11:25:18 -4.22 -2.97 -521.273050 2 1 +0.5719 iter: 12 11:26:15 -4.56 -3.08 -521.282931 2 1 +0.5628 iter: 13 11:27:12 -4.63 -2.97 -521.264449 3 1 +0.6121 iter: 14 11:28:10 -4.47 -3.17 -521.259823 3 1 +0.6106 iter: 15 11:29:08 -4.69 -3.35 -521.260627 2 1 +0.6225 iter: 16 11:30:06 -4.80 -3.37 -521.264959 3 1 +0.6051 iter: 17 11:31:04 -5.11 -3.30 -521.261162 2 1 +0.6424 iter: 18 11:32:02 -5.21 -3.39 -521.260714 2 1 +0.6625 iter: 19 11:32:59 -5.10 -3.46 -521.261019 2 1 +0.7056 iter: 20 11:33:57 -4.96 -3.50 -521.265466 3 1 +0.7261 iter: 21 11:34:54 -5.38 -3.32 -521.260603 3 1 +0.7242 iter: 22 11:35:52 -5.59 -3.62 -521.260746 2 1 +0.7336 iter: 23 11:36:50 -5.58 -3.73 -521.260767 2 1 +0.7233 iter: 24 11:37:48 -5.57 -3.74 -521.260890 2 1 +0.7708 iter: 25 11:38:46 -5.52 -3.83 -521.260331 2 1 +0.7087 iter: 26 11:39:43 -5.62 -3.74 -521.260996 2 1 +0.6822 iter: 27 11:40:40 -6.13 -3.74 -521.260724 2 1 +0.7158 iter: 28 11:41:37 -6.13 -3.87 -521.260822 2 1 +0.6925 iter: 29 11:42:35 -5.53 -3.83 -521.261495 2 1 +0.6629 iter: 30 11:43:32 -5.34 -3.74 -521.262288 2 1 +0.6682 iter: 31 11:44:30 -6.17 -3.65 -521.262652 2 1 +0.6755 iter: 32 11:45:27 -5.88 -3.65 -521.261777 2 1 +0.6843 iter: 33 11:46:25 -5.71 -3.66 -521.260589 2 1 +0.6991 iter: 34 11:47:22 -5.93 -3.65 -521.262397 2 1 +0.6929 iter: 35 11:48:20 -5.90 -3.53 -521.260935 2 1 +0.7177 iter: 36 11:49:17 -6.32 -3.74 -521.260925 2 1 +0.7213 iter: 37 11:50:15 -5.85 -3.74 -521.261327 2 1 +0.7595 iter: 38 11:51:13 -4.74 -3.69 -521.259622 3 1 +0.5739 iter: 39 11:52:10 -5.19 -3.72 -521.260372 2 1 +0.6535 iter: 40 11:53:08 -6.00 -3.81 -521.260116 2 1 +0.6225 iter: 41 11:54:06 -5.93 -3.84 -521.260319 2 1 +0.6518 iter: 42 11:55:04 -5.74 -3.68 -521.261162 2 1 +0.6498 iter: 43 11:56:01 -6.05 -3.77 -521.261003 2 1 +0.6642 iter: 44 11:56:59 -6.20 -3.81 -521.261320 2 1 +0.6713 iter: 45 11:57:57 -5.46 -3.79 -521.262575 2 1 +0.7276 iter: 46 11:58:54 -5.45 -3.59 -521.261278 2 1 +0.6917 iter: 47 11:59:52 -4.93 -3.55 -521.258548 2 1 +0.6212 iter: 48 12:00:50 -5.40 -3.89 -521.259929 2 1 +0.6514 iter: 49 12:01:48 -5.40 -3.91 -521.258049 2 1 +0.6059 iter: 50 12:02:45 -5.67 -3.94 -521.258006 2 1 +0.5975 iter: 51 12:03:42 -6.07 -3.99 -521.258613 2 1 +0.6030 iter: 52 12:04:40 -5.98 -4.04 -521.259158 2 1 +0.6202 iter: 53 12:05:38 -5.93 -4.03 -521.259941 2 1 +0.6336 iter: 54 12:06:35 -5.20 -3.93 -521.257487 2 1 +0.5633 iter: 55 12:07:33 -5.93 -3.95 -521.258203 2 1 +0.5838 iter: 56 12:08:31 -5.68 -4.01 -521.259156 2 1 +0.6218 iter: 57 12:09:29 -6.03 -3.91 -521.259546 2 1 +0.6210 iter: 58 12:10:26 -6.81 -3.97 -521.259281 2 1 +0.6270 iter: 59 12:11:24 -6.49 -4.03 -521.259264 2 1 +0.6460 Converged after 59 iterations. Dipole moment: (-56.872106, -47.761808, -0.365479) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.646106) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010387) 1 O ( 0.000000, 0.000000, 0.003895) 2 O ( 0.000000, 0.000000, 0.012110) 3 O ( 0.000000, 0.000000, 0.012112) 4 O ( 0.000000, 0.000000, -0.000100) 5 O ( 0.000000, 0.000000, -0.009797) 6 O ( 0.000000, 0.000000, 0.002220) 7 O ( 0.000000, 0.000000, 0.002221) 8 O ( 0.000000, 0.000000, 0.030577) 9 O ( 0.000000, 0.000000, 0.015114) 10 O ( 0.000000, 0.000000, 0.003826) 11 O ( 0.000000, 0.000000, 0.003727) 12 O ( 0.000000, 0.000000, -0.218636) 13 O ( 0.000000, 0.000000, 0.014799) 14 O ( 0.000000, 0.000000, 0.010935) 15 O ( 0.000000, 0.000000, 0.007338) 16 O ( 0.000000, 0.000000, 0.003297) 17 O ( 0.000000, 0.000000, 0.003293) 18 O ( 0.000000, 0.000000, -0.004273) 19 O ( 0.000000, 0.000000, -0.009173) 20 O ( 0.000000, 0.000000, -0.000448) 21 O ( 0.000000, 0.000000, -0.000468) 22 O ( 0.000000, 0.000000, 0.032225) 23 O ( 0.000000, 0.000000, 0.011915) 24 O ( 0.000000, 0.000000, 0.002630) 25 O ( 0.000000, 0.000000, 0.002671) 26 O ( 0.000000, 0.000000, -0.153206) 27 O ( 0.000000, 0.000000, 0.022645) 28 O ( 0.000000, 0.000000, 0.023308) 29 O ( 0.000000, 0.000000, 0.006358) 30 O ( 0.000000, 0.000000, 0.001669) 31 O ( 0.000000, 0.000000, 0.001739) 32 O ( 0.000000, 0.000000, 0.001749) 33 O ( 0.000000, 0.000000, 0.002474) 34 O ( 0.000000, 0.000000, -0.000570) 35 O ( 0.000000, 0.000000, -0.001383) 36 O ( 0.000000, 0.000000, -0.001388) 37 O ( 0.000000, 0.000000, 0.027375) 38 O ( 0.000000, 0.000000, 0.007311) 39 O ( 0.000000, 0.000000, 0.002030) 40 O ( 0.000000, 0.000000, 0.002061) 41 O ( 0.000000, 0.000000, 0.060709) 42 O ( 0.000000, 0.000000, 0.015170) 43 O ( 0.000000, 0.000000, 0.015057) 44 O ( 0.000000, 0.000000, -0.012878) 45 O ( 0.000000, 0.000000, -0.077891) 46 O ( 0.000000, 0.000000, 0.103393) 47 Ru ( 0.000000, 0.000000, 0.159551) 48 Ru ( 0.000000, 0.000000, -0.749500) 49 Ru ( 0.000000, 0.000000, 0.013380) 50 Ru ( 0.000000, 0.000000, -0.062001) 51 Ru ( 0.000000, 0.000000, 0.144620) 52 Ru ( 0.000000, 0.000000, -0.088402) 53 Ru ( 0.000000, 0.000000, 0.004575) 54 Ru ( 0.000000, 0.000000, -0.884612) 55 Ru ( 0.000000, 0.000000, 0.271771) 56 Ru ( 0.000000, 0.000000, 0.170478) 57 Ru ( 0.000000, 0.000000, 0.060247) 58 Ru ( 0.000000, 0.000000, -0.030034) 59 Ru ( 0.000000, 0.000000, 0.172172) 60 Ru ( 0.000000, 0.000000, -0.009782) 61 Ru ( 0.000000, 0.000000, 0.482854) 62 Ru ( 0.000000, 0.000000, -0.174793) 63 Ru ( 0.000000, 0.000000, 0.649736) 64 Ru ( 0.000000, 0.000000, -0.034725) 65 Ru ( 0.000000, 0.000000, 0.005479) 66 Ru ( 0.000000, 0.000000, -0.062936) 67 Ru ( 0.000000, 0.000000, 0.073531) 68 Ru ( 0.000000, 0.000000, -0.014513) 69 O ( 0.000000, 0.000000, -0.005258) 70 O ( 0.000000, 0.000000, -0.013521) 71 O ( 0.000000, 0.000000, 0.014606) 72 Ni ( 0.000000, 0.000000, 0.577446) 73 Ni ( 0.000000, 0.000000, 0.037795) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.016607 Potential: -548.611982 External: +0.000000 XC: -386.386416 Entropy (-ST): -0.394902 Local: +23.919979 -------------------------- Free energy: -521.456715 Extrapolated: -521.259264 Dipole-layer corrected work functions: 5.677007, 6.785838 eV Spin contamination: 3.185351 electrons Fermi level: -6.23142 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35073 0.30526 -6.29823 0.26396 0 341 -6.30135 0.26732 -6.27010 0.22809 0 342 -6.23111 0.16615 -6.26053 0.21386 0 343 -6.17225 0.07814 -6.21220 0.13502 1 340 -6.32708 0.29046 -6.30170 0.26769 1 341 -6.24740 0.19307 -6.21010 0.13165 1 342 -6.23810 0.17777 -6.15591 0.06030 1 343 -6.16800 0.07317 -6.13485 0.04220 No gap Forces in eV/Ang: 0 O -0.00025 0.03232 -0.35059 1 O 0.00032 0.01337 0.55014 2 O -0.55635 -0.01633 -0.69448 3 O 0.55646 -0.01632 -0.69444 4 O 0.00024 -0.12854 -0.08674 5 O -0.00085 0.04915 0.48462 6 O -0.00206 -0.00293 -0.07776 7 O 0.00160 -0.00337 -0.07995 8 O -0.00528 0.03219 0.05864 9 O 0.00258 0.00457 -0.04655 10 O 0.01287 -0.03235 -0.02477 11 O -0.01637 -0.03223 -0.02877 12 O 0.00414 0.14399 0.07523 13 O 0.04206 -0.00824 -0.13375 14 O -0.00028 -0.01788 -0.35319 15 O 0.00054 0.04589 0.33918 16 O -0.40496 0.00029 -0.68523 17 O 0.40501 0.00032 -0.68510 18 O 0.00626 0.03982 -0.15924 19 O -0.00093 -0.09172 0.42936 20 O -0.02753 -0.02277 -0.05355 21 O 0.02702 -0.02295 -0.05573 22 O -0.00567 -0.00271 0.05268 23 O 0.00730 0.03640 0.25447 24 O -0.01120 -0.00219 -0.07081 25 O 0.00630 -0.00161 -0.07373 26 O 0.01441 0.00102 0.11246 27 O 0.00230 -0.01752 -0.01466 28 O 0.01176 -0.00692 -0.01870 29 O 0.00000 -0.01168 -0.31991 30 O 0.00029 -0.04537 0.40654 31 O -0.51183 0.02230 -0.68900 32 O 0.51180 0.02214 -0.68889 33 O 0.00153 0.06896 0.03019 34 O -0.00246 0.05753 0.50283 35 O 0.01289 0.01367 -0.05822 36 O -0.01347 0.01407 -0.05968 37 O 0.00415 -0.03452 -0.00297 38 O 0.00005 -0.05185 -0.09415 39 O -0.02355 -0.00971 0.03823 40 O 0.02026 -0.01059 0.03621 41 O -0.00499 0.00291 -0.01074 42 O -0.01703 -0.01556 0.03281 43 O 0.02595 -0.02326 0.04455 44 O 0.00007 0.04461 1.29079 45 O 0.00000 -0.16050 1.37786 46 O 0.00013 0.11596 1.44166 47 Ru -0.00002 0.00087 1.70655 48 Ru -0.00043 -0.03008 -2.49934 49 Ru -0.00106 -0.02122 0.32906 50 Ru 0.00093 0.01781 -0.30695 51 Ru -0.00229 0.00021 0.04465 52 Ru -0.00129 -0.01720 -0.07158 53 Ru 0.00539 0.02108 -0.01520 54 Ru -0.00264 0.01132 -0.00353 55 Ru 0.00002 0.01936 1.71913 56 Ru -0.00031 -0.02159 -2.15181 57 Ru -0.00207 -0.01416 0.41159 58 Ru 0.00130 0.00686 -0.37365 59 Ru -0.00196 -0.00546 0.03011 60 Ru -0.00112 -0.04630 -0.06664 61 Ru 0.00202 -0.06172 0.02434 62 Ru 0.00005 -0.03149 1.68508 63 Ru -0.00034 0.03657 -2.41514 64 Ru -0.00070 0.03649 0.21262 65 Ru 0.00098 -0.03699 -0.35718 66 Ru -0.00159 -0.00787 -0.00705 67 Ru -0.00145 0.01729 0.00978 68 Ru 0.00378 -0.03718 0.10793 69 O -0.01136 0.11910 0.04715 70 O -0.00596 0.04936 -0.04380 71 O -0.05308 -0.02130 -0.13340 72 Ni 0.00007 0.00809 0.02601 73 Ni -0.00107 -0.02454 0.04115 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196885 -0.009877 20.159233 ( 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 -0.001922 0.000286 23.365446 ( 0.0000, 0.0000, 0.0000) 9 O 3.195751 0.015610 22.739783 ( 0.0000, 0.0000, 0.0000) 10 O 1.237156 1.544979 21.422963 ( 0.0000, 0.0000, 0.0000) 11 O 5.156519 1.545169 21.422252 ( 0.0000, 0.0000, 0.0000) 12 O -0.009799 0.091604 25.841314 ( 0.0000, 0.0000, 0.0000) 13 O 4.406811 1.571840 24.701148 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196756 3.099477 20.151900 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002112 3.098976 23.372933 ( 0.0000, 0.0000, 0.0000) 23 O 3.196427 3.099217 22.584430 ( 0.0000, 0.0000, 0.0000) 24 O 1.246268 4.654277 21.404779 ( 0.0000, 0.0000, 0.0000) 25 O 5.146014 4.653547 21.403926 ( 0.0000, 0.0000, 0.0000) 26 O -0.009201 3.046830 25.841608 ( 0.0000, 0.0000, 0.0000) 27 O 4.405101 4.662414 24.676170 ( 0.0000, 0.0000, 0.0000) 28 O 1.984432 4.661316 24.673625 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196857 6.229159 20.161594 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002723 6.203702 23.295327 ( 0.0000, 0.0000, 0.0000) 38 O 3.195681 6.207675 22.675734 ( 0.0000, 0.0000, 0.0000) 39 O 1.254362 7.777669 21.409635 ( 0.0000, 0.0000, 0.0000) 40 O 5.137718 7.778048 21.407856 ( 0.0000, 0.0000, 0.0000) 41 O -0.003483 6.226806 25.702655 ( 0.0000, 0.0000, 0.0000) 42 O 4.411173 7.730889 24.589113 ( 0.0000, 0.0000, 0.0000) 43 O 1.976723 7.733123 24.586731 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001132 -0.010705 21.451121 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196950 1.510517 21.416869 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193886 -0.055235 24.868132 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003782 1.562239 24.787424 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001020 3.105751 21.444184 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196210 4.699076 21.408754 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194714 3.124644 24.451220 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001618 6.209975 21.442339 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196132 7.770425 21.455711 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194131 6.211425 24.953360 ( 0.0000, 0.0000, 0.0000) 69 O 3.185512 6.237360 26.633719 ( 0.0000, 0.0000, 0.0000) 70 O 3.198131 -0.045519 26.562411 ( 0.0000, 0.0000, 0.0000) 71 O 1.981612 1.572958 24.704034 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003584 7.729252 24.571886 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003263 4.712612 24.570073 ( 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 12:13:36 -2.80 +inf -521.292004 3 1 +0.6643 iter: 2 12:14:34 -3.55 -2.87 -521.414662 3 1 +0.5751 iter: 3 12:15:31 -3.94 -2.52 -521.271600 3 1 +0.6948 iter: 4 12:16:29 -4.79 -3.20 -521.268446 3 1 +0.6701 iter: 5 12:17:27 -4.95 -3.47 -521.267495 2 1 +0.6718 iter: 6 12:18:24 -5.20 -3.58 -521.267389 2 1 +0.6728 iter: 7 12:19:22 -5.31 -3.62 -521.268107 2 1 +0.7005 iter: 8 12:20:20 -5.78 -3.40 -521.267377 2 1 +0.6892 iter: 9 12:21:18 -6.05 -3.68 -521.267571 2 1 +0.6981 iter: 10 12:22:15 -6.03 -3.68 -521.267191 2 1 +0.6840 iter: 11 12:23:13 -5.46 -3.73 -521.267803 2 1 +0.6654 iter: 12 12:24:11 -5.85 -3.63 -521.267305 2 1 +0.6835 iter: 13 12:25:08 -6.58 -3.64 -521.267375 2 1 +0.6889 iter: 14 12:26:06 -6.48 -3.68 -521.267168 2 1 +0.6980 iter: 15 12:27:04 -6.73 -3.66 -521.267145 2 1 +0.6884 iter: 16 12:28:01 -6.47 -3.73 -521.267120 2 1 +0.6991 iter: 17 12:28:59 -6.14 -3.74 -521.266837 2 1 +0.6864 iter: 18 12:29:57 -5.93 -3.73 -521.267357 2 1 +0.6728 iter: 19 12:30:54 -6.50 -3.67 -521.266968 2 1 +0.6847 iter: 20 12:31:52 -6.90 -3.74 -521.267116 2 1 +0.6836 iter: 21 12:32:49 -6.61 -3.75 -521.266900 2 1 +0.6899 iter: 22 12:33:47 -6.24 -3.78 -521.266904 2 1 +0.6800 iter: 23 12:34:45 -5.85 -3.80 -521.266785 2 1 +0.6761 iter: 24 12:35:42 -5.44 -3.83 -521.266634 2 1 +0.6905 iter: 25 12:36:39 -5.10 -3.82 -521.266710 2 1 +0.6819 iter: 26 12:37:37 -5.61 -3.82 -521.267083 2 1 +0.6855 iter: 27 12:38:34 -6.15 -3.86 -521.266965 2 1 +0.6927 iter: 28 12:39:32 -6.61 -3.94 -521.266822 2 1 +0.6912 iter: 29 12:40:30 -6.22 -3.96 -521.267094 2 1 +0.6950 iter: 30 12:41:27 -6.58 -3.95 -521.267299 2 1 +0.6924 iter: 31 12:42:25 -5.65 -3.90 -521.267302 2 1 +0.7006 iter: 32 12:43:22 -6.01 -3.85 -521.267300 2 1 +0.7071 iter: 33 12:44:19 -6.25 -3.94 -521.267318 2 1 +0.7091 iter: 34 12:45:17 -6.08 -3.88 -521.267856 2 1 +0.7105 iter: 35 12:46:14 -6.23 -3.79 -521.267535 2 1 +0.7225 iter: 36 12:47:11 -6.47 -3.85 -521.267605 2 1 +0.7125 iter: 37 12:48:09 -6.10 -3.88 -521.267552 2 1 +0.7351 iter: 38 12:49:07 -5.64 -3.81 -521.266931 2 1 +0.7069 iter: 39 12:50:04 -4.96 -3.89 -521.268412 2 1 +0.7625 iter: 40 12:51:02 -5.66 -3.78 -521.267925 2 1 +0.7526 iter: 41 12:52:00 -5.68 -3.87 -521.269098 2 1 +0.7556 iter: 42 12:52:58 -5.85 -3.66 -521.268362 2 1 +0.7552 iter: 43 12:53:56 -5.56 -3.82 -521.268096 2 1 +0.7643 iter: 44 12:54:53 -5.88 -3.98 -521.267831 2 1 +0.7730 iter: 45 12:55:51 -6.17 -3.90 -521.268034 2 1 +0.7753 iter: 46 12:56:48 -6.29 -4.03 -521.267998 2 1 +0.7800 Converged after 46 iterations. Dipole moment: (-56.852847, -47.839659, -0.366443) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.769767) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012738) 1 O ( 0.000000, 0.000000, 0.004393) 2 O ( 0.000000, 0.000000, 0.019277) 3 O ( 0.000000, 0.000000, 0.019276) 4 O ( 0.000000, 0.000000, -0.000634) 5 O ( 0.000000, 0.000000, -0.011136) 6 O ( 0.000000, 0.000000, 0.002276) 7 O ( 0.000000, 0.000000, 0.002277) 8 O ( 0.000000, 0.000000, 0.031818) 9 O ( 0.000000, 0.000000, 0.016380) 10 O ( 0.000000, 0.000000, 0.003730) 11 O ( 0.000000, 0.000000, 0.003630) 12 O ( 0.000000, 0.000000, -0.221111) 13 O ( 0.000000, 0.000000, 0.016378) 14 O ( 0.000000, 0.000000, 0.015654) 15 O ( 0.000000, 0.000000, 0.007139) 16 O ( 0.000000, 0.000000, 0.007284) 17 O ( 0.000000, 0.000000, 0.007284) 18 O ( 0.000000, 0.000000, -0.004232) 19 O ( 0.000000, 0.000000, -0.010206) 20 O ( 0.000000, 0.000000, -0.000462) 21 O ( 0.000000, 0.000000, -0.000483) 22 O ( 0.000000, 0.000000, 0.032905) 23 O ( 0.000000, 0.000000, 0.012356) 24 O ( 0.000000, 0.000000, 0.002393) 25 O ( 0.000000, 0.000000, 0.002418) 26 O ( 0.000000, 0.000000, -0.159096) 27 O ( 0.000000, 0.000000, 0.024058) 28 O ( 0.000000, 0.000000, 0.024683) 29 O ( 0.000000, 0.000000, 0.006385) 30 O ( 0.000000, 0.000000, 0.002795) 31 O ( 0.000000, 0.000000, 0.003209) 32 O ( 0.000000, 0.000000, 0.003220) 33 O ( 0.000000, 0.000000, 0.001541) 34 O ( 0.000000, 0.000000, -0.001952) 35 O ( 0.000000, 0.000000, -0.001406) 36 O ( 0.000000, 0.000000, -0.001414) 37 O ( 0.000000, 0.000000, 0.032174) 38 O ( 0.000000, 0.000000, 0.007503) 39 O ( 0.000000, 0.000000, 0.002024) 40 O ( 0.000000, 0.000000, 0.002043) 41 O ( 0.000000, 0.000000, 0.059332) 42 O ( 0.000000, 0.000000, 0.015279) 43 O ( 0.000000, 0.000000, 0.015173) 44 O ( 0.000000, 0.000000, -0.021169) 45 O ( 0.000000, 0.000000, -0.083363) 46 O ( 0.000000, 0.000000, 0.105429) 47 Ru ( 0.000000, 0.000000, 0.225220) 48 Ru ( 0.000000, 0.000000, -0.826831) 49 Ru ( 0.000000, 0.000000, 0.017598) 50 Ru ( 0.000000, 0.000000, -0.079401) 51 Ru ( 0.000000, 0.000000, 0.154973) 52 Ru ( 0.000000, 0.000000, -0.084881) 53 Ru ( 0.000000, 0.000000, -0.008351) 54 Ru ( 0.000000, 0.000000, -0.900784) 55 Ru ( 0.000000, 0.000000, 0.411362) 56 Ru ( 0.000000, 0.000000, 0.186881) 57 Ru ( 0.000000, 0.000000, 0.062115) 58 Ru ( 0.000000, 0.000000, -0.032761) 59 Ru ( 0.000000, 0.000000, 0.168845) 60 Ru ( 0.000000, 0.000000, -0.010707) 61 Ru ( 0.000000, 0.000000, 0.489275) 62 Ru ( 0.000000, 0.000000, -0.210215) 63 Ru ( 0.000000, 0.000000, 0.647684) 64 Ru ( 0.000000, 0.000000, -0.026402) 65 Ru ( 0.000000, 0.000000, 0.002765) 66 Ru ( 0.000000, 0.000000, -0.058606) 67 Ru ( 0.000000, 0.000000, 0.059888) 68 Ru ( 0.000000, 0.000000, -0.018111) 69 O ( 0.000000, 0.000000, -0.007676) 70 O ( 0.000000, 0.000000, -0.020883) 71 O ( 0.000000, 0.000000, 0.016147) 72 Ni ( 0.000000, 0.000000, 0.581307) 73 Ni ( 0.000000, 0.000000, 0.072204) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.003373 Potential: -548.601942 External: +0.000000 XC: -386.407812 Entropy (-ST): -0.393216 Local: +23.934991 -------------------------- Free energy: -521.464606 Extrapolated: -521.267998 Dipole-layer corrected work functions: 5.674947, 6.786705 eV Spin contamination: 3.378863 electrons Fermi level: -6.23083 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35079 0.30559 -6.29701 0.26326 0 341 -6.29752 0.26382 -6.27232 0.23211 0 342 -6.23089 0.16677 -6.25941 0.21306 0 343 -6.17602 0.08349 -6.20721 0.12803 1 340 -6.32896 0.29228 -6.30087 0.26745 1 341 -6.25358 0.20395 -6.19871 0.11490 1 342 -6.23972 0.18145 -6.15265 0.05772 1 343 -6.17492 0.08212 -6.12980 0.03902 No gap Forces in eV/Ang: 0 O -0.00028 0.03613 -0.35116 1 O 0.00028 -0.00585 0.53275 2 O -0.55199 -0.00945 -0.69298 3 O 0.55211 -0.00945 -0.69295 4 O 0.00249 -0.00009 0.02912 5 O -0.00094 0.04417 0.50440 6 O 0.00177 -0.00650 -0.07923 7 O -0.00215 -0.00680 -0.08119 8 O -0.00848 -0.00235 0.03039 9 O 0.00076 0.00303 -0.03573 10 O 0.01761 -0.00785 -0.01312 11 O -0.01880 -0.00851 -0.01519 12 O 0.00965 0.08399 0.05460 13 O 0.03448 -0.02229 -0.04139 14 O -0.00029 -0.02122 -0.33349 15 O 0.00042 0.03934 0.35797 16 O -0.38687 -0.01116 -0.68425 17 O 0.38691 -0.01110 -0.68414 18 O 0.00432 -0.00496 0.02075 19 O -0.00082 -0.09600 0.44201 20 O -0.02452 -0.01684 -0.05196 21 O 0.02409 -0.01714 -0.05394 22 O -0.00293 0.00634 0.02458 23 O 0.00201 0.00124 0.32861 24 O 0.00621 -0.01077 -0.05089 25 O -0.00991 -0.00984 -0.05361 26 O 0.02034 -0.01625 0.06028 27 O 0.01749 0.05532 0.01562 28 O -0.02094 0.05485 0.01010 29 O -0.00003 -0.01251 -0.31941 30 O 0.00024 -0.01667 0.37675 31 O -0.51699 0.02748 -0.68378 32 O 0.51698 0.02735 -0.68369 33 O 0.00061 -0.01192 0.04033 34 O -0.00253 0.06174 0.49438 35 O 0.01702 0.01018 -0.07240 36 O -0.01760 0.01057 -0.07387 37 O 0.00131 -0.00443 -0.03376 38 O -0.00007 -0.04265 -0.07005 39 O -0.01497 -0.00089 0.04655 40 O 0.00924 -0.00014 0.04280 41 O -0.00468 -0.00202 0.00385 42 O 0.00811 -0.00453 0.02544 43 O 0.00295 -0.01147 0.03481 44 O 0.00002 0.05150 1.29314 45 O -0.00003 -0.18830 1.39545 46 O 0.00010 0.13553 1.46068 47 Ru -0.00002 -0.02048 1.69696 48 Ru -0.00037 0.01009 -2.52255 49 Ru -0.00101 -0.04287 0.31522 50 Ru 0.00087 0.01660 -0.30497 51 Ru -0.00249 0.00676 0.02125 52 Ru -0.00081 0.00243 -0.05431 53 Ru 0.00205 -0.02624 -0.01243 54 Ru -0.00351 0.05445 0.02231 55 Ru 0.00002 0.02441 1.68559 56 Ru -0.00027 -0.03424 -2.13781 57 Ru -0.00149 -0.01426 0.36666 58 Ru 0.00126 0.00608 -0.36770 59 Ru -0.00315 -0.01293 0.00080 60 Ru -0.00117 -0.02630 -0.04666 61 Ru 0.00018 -0.05057 -0.16643 62 Ru 0.00006 -0.01549 1.67430 63 Ru -0.00032 0.01336 -2.40466 64 Ru -0.00048 0.05706 0.22415 65 Ru 0.00112 -0.03354 -0.34898 66 Ru -0.00228 -0.02416 -0.00010 67 Ru -0.00126 -0.00785 -0.01155 68 Ru 0.00590 0.00772 0.08892 69 O -0.00461 0.07667 0.00828 70 O -0.00489 0.05838 -0.07548 71 O -0.05108 -0.03404 -0.02837 72 Ni 0.00123 0.01134 0.03407 73 Ni 0.00074 -0.04858 0.04685 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196941 -0.011550 20.158433 ( 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 -0.002129 0.001175 23.366562 ( 0.0000, 0.0000, 0.0000) 9 O 3.195813 0.015640 22.738254 ( 0.0000, 0.0000, 0.0000) 10 O 1.237651 1.544532 21.422284 ( 0.0000, 0.0000, 0.0000) 11 O 5.155960 1.544720 21.421499 ( 0.0000, 0.0000, 0.0000) 12 O -0.009579 0.094306 25.842975 ( 0.0000, 0.0000, 0.0000) 13 O 4.407614 1.571196 24.698278 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196894 3.099712 20.150066 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002241 3.098735 23.373575 ( 0.0000, 0.0000, 0.0000) 23 O 3.196534 3.099643 22.592412 ( 0.0000, 0.0000, 0.0000) 24 O 1.246188 4.654031 21.403097 ( 0.0000, 0.0000, 0.0000) 25 O 5.145985 4.653317 21.402159 ( 0.0000, 0.0000, 0.0000) 26 O -0.008685 3.046641 25.843981 ( 0.0000, 0.0000, 0.0000) 27 O 4.405206 4.663194 24.674875 ( 0.0000, 0.0000, 0.0000) 28 O 1.984400 4.662231 24.672263 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196892 6.230011 20.162405 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002662 6.203462 23.294862 ( 0.0000, 0.0000, 0.0000) 38 O 3.195667 6.206451 22.672887 ( 0.0000, 0.0000, 0.0000) 39 O 1.253711 7.777549 21.410820 ( 0.0000, 0.0000, 0.0000) 40 O 5.138254 7.777924 21.408956 ( 0.0000, 0.0000, 0.0000) 41 O -0.003636 6.226597 25.702773 ( 0.0000, 0.0000, 0.0000) 42 O 4.411073 7.730618 24.589777 ( 0.0000, 0.0000, 0.0000) 43 O 1.977100 7.732664 24.587694 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001199 -0.010495 21.452153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196922 1.510692 21.415969 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193991 -0.054688 24.866805 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003857 1.562962 24.786636 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001093 3.105459 21.444774 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196182 4.697847 21.407877 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194698 3.123472 24.455764 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001667 6.209641 21.442296 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196095 7.770439 21.455790 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194251 6.210518 24.954906 ( 0.0000, 0.0000, 0.0000) 69 O 3.185365 6.239653 26.635070 ( 0.0000, 0.0000, 0.0000) 70 O 3.197992 -0.044002 26.560933 ( 0.0000, 0.0000, 0.0000) 71 O 1.980497 1.571954 24.701410 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003567 7.729622 24.572689 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003282 4.711474 24.571317 ( 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 12:58:59 -3.32 +inf -521.275445 3 1 +0.7867 iter: 2 12:59:57 -4.19 -3.35 -521.279240 2 1 +0.7637 iter: 3 13:00:55 -4.75 -3.22 -521.273631 3 1 +0.7975 iter: 4 13:01:52 -5.10 -3.42 -521.272275 2 1 +0.7893 iter: 5 13:02:50 -5.62 -3.74 -521.272072 2 1 +0.7918 iter: 6 13:03:47 -5.64 -3.80 -521.272168 2 1 +0.7974 iter: 7 13:04:45 -5.71 -3.80 -521.272142 2 1 +0.7893 iter: 8 13:05:42 -5.43 -3.84 -521.272202 2 1 +0.7977 iter: 9 13:06:39 -5.91 -3.63 -521.272020 2 1 +0.7955 iter: 10 13:07:37 -6.30 -3.87 -521.271739 2 1 +0.8011 iter: 11 13:08:34 -6.54 -3.86 -521.271931 2 1 +0.7987 iter: 12 13:09:32 -6.58 -3.91 -521.271769 2 1 +0.8037 iter: 13 13:10:30 -6.31 -3.95 -521.271978 2 1 +0.7988 iter: 14 13:11:27 -5.98 -3.97 -521.272373 2 1 +0.8037 iter: 15 13:12:25 -5.70 -3.85 -521.271579 2 1 +0.7960 iter: 16 13:13:22 -5.55 -3.83 -521.271877 2 1 +0.8185 iter: 17 13:14:19 -5.07 -4.12 -521.270771 2 1 +0.7599 iter: 18 13:15:17 -5.48 -3.82 -521.271447 2 1 +0.7922 iter: 19 13:16:14 -5.94 -3.99 -521.271166 2 1 +0.7711 iter: 20 13:17:12 -5.73 -3.88 -521.272398 2 1 +0.7998 iter: 21 13:18:09 -5.02 -3.79 -521.270072 3 1 +0.7197 iter: 22 13:19:07 -4.65 -3.67 -521.269158 2 1 +0.6627 iter: 23 13:20:04 -4.52 -3.41 -521.271818 3 1 +0.8021 iter: 24 13:21:02 -5.05 -3.77 -521.271072 2 1 +0.7547 iter: 25 13:21:59 -5.23 -3.75 -521.272666 2 1 +0.7903 iter: 26 13:22:56 -4.91 -3.66 -521.270100 3 1 +0.7081 iter: 27 13:23:53 -3.96 -3.56 -521.274331 3 1 +1.0132 iter: 28 13:24:51 -3.96 -3.42 -521.272206 3 1 +0.7969 iter: 29 13:25:48 -4.56 -3.58 -521.272667 2 1 +0.7970 iter: 30 13:26:46 -5.03 -3.57 -521.271837 2 1 +0.7888 iter: 31 13:27:44 -4.85 -3.86 -521.271972 2 1 +0.7971 iter: 32 13:28:41 -5.15 -4.03 -521.272235 2 1 +0.8037 iter: 33 13:29:38 -5.37 -3.93 -521.272361 2 1 +0.8218 iter: 34 13:30:35 -5.83 -3.87 -521.271910 2 1 +0.8177 iter: 35 13:31:33 -6.20 -4.00 -521.272581 2 1 +0.8201 iter: 36 13:32:30 -5.94 -3.83 -521.273149 2 1 +0.8189 iter: 37 13:33:27 -6.07 -3.69 -521.272117 2 1 +0.8181 iter: 38 13:34:25 -5.77 -3.77 -521.271552 2 1 +0.8168 iter: 39 13:35:22 -5.67 -3.77 -521.271059 2 1 +0.8299 iter: 40 13:36:20 -5.84 -3.53 -521.270797 2 1 +0.8162 iter: 41 13:37:17 -5.97 -3.89 -521.270813 2 1 +0.8173 iter: 42 13:38:15 -5.35 -3.93 -521.270858 2 1 +0.8070 iter: 43 13:39:11 -5.44 -3.85 -521.271201 2 1 +0.7877 iter: 44 13:40:08 -5.60 -3.78 -521.271088 2 1 +0.7705 iter: 45 13:41:06 -5.88 -3.71 -521.270579 2 1 +0.7925 iter: 46 13:42:04 -5.79 -3.84 -521.270675 2 1 +0.7642 iter: 47 13:43:01 -6.11 -3.77 -521.270586 2 1 +0.7644 iter: 48 13:43:59 -6.05 -3.77 -521.271055 2 1 +0.7489 iter: 49 13:44:57 -5.98 -3.81 -521.271249 2 1 +0.7257 iter: 50 13:45:54 -6.08 -3.76 -521.270450 2 1 +0.7141 iter: 51 13:46:51 -6.63 -3.92 -521.270492 2 1 +0.7125 iter: 52 13:47:48 -6.35 -3.94 -521.270383 2 1 +0.7016 iter: 53 13:48:46 -6.10 -3.91 -521.270494 2 1 +0.7118 iter: 54 13:49:43 -6.24 -3.97 -521.270621 2 1 +0.7049 iter: 55 13:50:41 -6.42 -3.94 -521.270384 2 1 +0.6977 iter: 56 13:51:38 -6.65 -4.14 -521.270295 2 1 +0.7033 Converged after 56 iterations. Dipole moment: (-56.858384, -48.048224, -0.365586) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.712168) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.013006) 1 O ( 0.000000, 0.000000, 0.003652) 2 O ( 0.000000, 0.000000, 0.018278) 3 O ( 0.000000, 0.000000, 0.018277) 4 O ( 0.000000, 0.000000, -0.000614) 5 O ( 0.000000, 0.000000, -0.010758) 6 O ( 0.000000, 0.000000, 0.002225) 7 O ( 0.000000, 0.000000, 0.002228) 8 O ( 0.000000, 0.000000, 0.031624) 9 O ( 0.000000, 0.000000, 0.016015) 10 O ( 0.000000, 0.000000, 0.003801) 11 O ( 0.000000, 0.000000, 0.003713) 12 O ( 0.000000, 0.000000, -0.222611) 13 O ( 0.000000, 0.000000, 0.016559) 14 O ( 0.000000, 0.000000, 0.014469) 15 O ( 0.000000, 0.000000, 0.006880) 16 O ( 0.000000, 0.000000, 0.005755) 17 O ( 0.000000, 0.000000, 0.005754) 18 O ( 0.000000, 0.000000, -0.004859) 19 O ( 0.000000, 0.000000, -0.010301) 20 O ( 0.000000, 0.000000, -0.000390) 21 O ( 0.000000, 0.000000, -0.000409) 22 O ( 0.000000, 0.000000, 0.032603) 23 O ( 0.000000, 0.000000, 0.013073) 24 O ( 0.000000, 0.000000, 0.002307) 25 O ( 0.000000, 0.000000, 0.002326) 26 O ( 0.000000, 0.000000, -0.160630) 27 O ( 0.000000, 0.000000, 0.024185) 28 O ( 0.000000, 0.000000, 0.024804) 29 O ( 0.000000, 0.000000, 0.006368) 30 O ( 0.000000, 0.000000, 0.002806) 31 O ( 0.000000, 0.000000, 0.003057) 32 O ( 0.000000, 0.000000, 0.003069) 33 O ( 0.000000, 0.000000, 0.001037) 34 O ( 0.000000, 0.000000, -0.001882) 35 O ( 0.000000, 0.000000, -0.001543) 36 O ( 0.000000, 0.000000, -0.001550) 37 O ( 0.000000, 0.000000, 0.032477) 38 O ( 0.000000, 0.000000, 0.007302) 39 O ( 0.000000, 0.000000, 0.002001) 40 O ( 0.000000, 0.000000, 0.002014) 41 O ( 0.000000, 0.000000, 0.056413) 42 O ( 0.000000, 0.000000, 0.015148) 43 O ( 0.000000, 0.000000, 0.015042) 44 O ( 0.000000, 0.000000, -0.009842) 45 O ( 0.000000, 0.000000, -0.091009) 46 O ( 0.000000, 0.000000, 0.101861) 47 Ru ( 0.000000, 0.000000, 0.224403) 48 Ru ( 0.000000, 0.000000, -0.802877) 49 Ru ( 0.000000, 0.000000, 0.015594) 50 Ru ( 0.000000, 0.000000, -0.080145) 51 Ru ( 0.000000, 0.000000, 0.158234) 52 Ru ( 0.000000, 0.000000, -0.084659) 53 Ru ( 0.000000, 0.000000, -0.010218) 54 Ru ( 0.000000, 0.000000, -0.904944) 55 Ru ( 0.000000, 0.000000, 0.384577) 56 Ru ( 0.000000, 0.000000, 0.099632) 57 Ru ( 0.000000, 0.000000, 0.058061) 58 Ru ( 0.000000, 0.000000, -0.031520) 59 Ru ( 0.000000, 0.000000, 0.169497) 60 Ru ( 0.000000, 0.000000, -0.014090) 61 Ru ( 0.000000, 0.000000, 0.486132) 62 Ru ( 0.000000, 0.000000, -0.215419) 63 Ru ( 0.000000, 0.000000, 0.732848) 64 Ru ( 0.000000, 0.000000, -0.027886) 65 Ru ( 0.000000, 0.000000, 0.001885) 66 Ru ( 0.000000, 0.000000, -0.059573) 67 Ru ( 0.000000, 0.000000, 0.054429) 68 Ru ( 0.000000, 0.000000, -0.019413) 69 O ( 0.000000, 0.000000, -0.008455) 70 O ( 0.000000, 0.000000, -0.021718) 71 O ( 0.000000, 0.000000, 0.016291) 72 Ni ( 0.000000, 0.000000, 0.580553) 73 Ni ( 0.000000, 0.000000, 0.074848) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.071616 Potential: -548.667953 External: +0.000000 XC: -386.415069 Entropy (-ST): -0.392467 Local: +23.937346 -------------------------- Free energy: -521.466528 Extrapolated: -521.270295 Dipole-layer corrected work functions: 5.675789, 6.784946 eV Spin contamination: 3.378957 electrons Fermi level: -6.23037 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34756 0.30415 -6.30169 0.26878 0 341 -6.29173 0.25778 -6.27135 0.23139 0 342 -6.22849 0.16353 -6.25637 0.20906 0 343 -6.17666 0.08487 -6.20639 0.12745 1 340 -6.32440 0.28923 -6.30344 0.27058 1 341 -6.25106 0.20067 -6.20032 0.11804 1 342 -6.23883 0.18074 -6.15341 0.05888 1 343 -6.17233 0.07951 -6.12893 0.03874 No gap Forces in eV/Ang: 0 O -0.00027 0.03592 -0.35287 1 O 0.00024 0.00758 0.55270 2 O -0.55271 -0.00490 -0.69508 3 O 0.55284 -0.00488 -0.69506 4 O 0.00154 0.00284 0.01496 5 O -0.00091 0.04189 0.50008 6 O 0.00197 -0.00826 -0.08208 7 O -0.00233 -0.00850 -0.08377 8 O -0.01067 0.00056 0.02903 9 O -0.00106 -0.00560 -0.02920 10 O 0.01673 -0.00631 -0.00784 11 O -0.01788 -0.00751 -0.00952 12 O 0.01070 0.09995 0.07691 13 O 0.02156 -0.01693 -0.04094 14 O -0.00027 -0.02136 -0.33820 15 O 0.00026 0.04192 0.31455 16 O -0.38039 -0.01327 -0.68328 17 O 0.38041 -0.01321 -0.68318 18 O 0.00251 -0.00612 0.02787 19 O -0.00078 -0.10010 0.43935 20 O -0.02722 -0.01496 -0.05769 21 O 0.02675 -0.01536 -0.05946 22 O -0.00275 0.00591 0.02191 23 O 0.00439 -0.00658 0.16103 24 O 0.01041 -0.01844 -0.05031 25 O -0.01429 -0.01663 -0.05209 26 O 0.02094 -0.00105 0.06799 27 O 0.01730 0.03717 0.03528 28 O -0.01554 0.03979 0.03178 29 O -0.00003 -0.01367 -0.32218 30 O 0.00020 -0.03136 0.39003 31 O -0.54072 0.02740 -0.69052 32 O 0.54073 0.02725 -0.69044 33 O -0.00029 -0.01255 0.02605 34 O -0.00246 0.06491 0.49326 35 O 0.01924 0.00896 -0.06923 36 O -0.01982 0.00941 -0.07057 37 O 0.00129 -0.01660 -0.01619 38 O -0.00210 -0.02934 -0.08648 39 O -0.02083 -0.00340 0.04960 40 O 0.01523 -0.00260 0.04561 41 O -0.00487 -0.00176 0.00424 42 O 0.01616 -0.00482 0.02365 43 O -0.00265 -0.01372 0.03194 44 O -0.00002 0.02780 1.26685 45 O -0.00005 -0.18474 1.39717 46 O 0.00011 0.15976 1.44510 47 Ru -0.00003 -0.01708 1.70529 48 Ru -0.00029 -0.04221 -2.50217 49 Ru -0.00085 -0.04430 0.32097 50 Ru 0.00093 0.01818 -0.30217 51 Ru -0.00184 0.00498 0.00534 52 Ru -0.00016 0.02190 0.00002 53 Ru -0.00104 -0.05920 -0.02686 54 Ru -0.00250 0.03361 0.03307 55 Ru 0.00001 0.03105 1.67801 56 Ru -0.00021 0.02503 -2.11359 57 Ru -0.00104 -0.01926 0.35574 58 Ru 0.00133 0.00078 -0.36769 59 Ru -0.00238 -0.00719 -0.02351 60 Ru -0.00090 -0.02660 -0.00079 61 Ru -0.00175 -0.00779 -0.16803 62 Ru 0.00006 -0.02933 1.68111 63 Ru -0.00032 -0.00412 -2.44842 64 Ru -0.00030 0.05959 0.23334 65 Ru 0.00121 -0.02959 -0.34301 66 Ru -0.00215 -0.02021 0.00245 67 Ru -0.00130 -0.01725 -0.03567 68 Ru 0.00315 0.03886 0.06499 69 O 0.00177 0.08455 0.01659 70 O -0.00529 0.06259 -0.06475 71 O -0.03732 -0.02685 -0.02634 72 Ni 0.00190 -0.00208 0.03272 73 Ni 0.00104 -0.02591 0.03461 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197058 -0.020238 20.154257 ( 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 -0.003048 0.003160 23.371918 ( 0.0000, 0.0000, 0.0000) 9 O 3.195919 0.016278 22.733863 ( 0.0000, 0.0000, 0.0000) 10 O 1.238990 1.542309 21.420188 ( 0.0000, 0.0000, 0.0000) 11 O 5.154332 1.542450 21.419068 ( 0.0000, 0.0000, 0.0000) 12 O -0.009040 0.108000 25.853851 ( 0.0000, 0.0000, 0.0000) 13 O 4.409860 1.569906 24.686862 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197349 3.100272 20.141468 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002753 3.099361 23.377502 ( 0.0000, 0.0000, 0.0000) 23 O 3.197214 3.100671 22.604174 ( 0.0000, 0.0000, 0.0000) 24 O 1.245962 4.653004 21.395697 ( 0.0000, 0.0000, 0.0000) 25 O 5.145723 4.652390 21.394464 ( 0.0000, 0.0000, 0.0000) 26 O -0.006808 3.047130 25.857016 ( 0.0000, 0.0000, 0.0000) 27 O 4.405061 4.662538 24.677104 ( 0.0000, 0.0000, 0.0000) 28 O 1.985249 4.662257 24.674301 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196951 6.235532 20.164098 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002290 6.200885 23.292696 ( 0.0000, 0.0000, 0.0000) 38 O 3.195463 6.201289 22.663707 ( 0.0000, 0.0000, 0.0000) 39 O 1.251346 7.776584 21.415499 ( 0.0000, 0.0000, 0.0000) 40 O 5.140046 7.776938 21.413231 ( 0.0000, 0.0000, 0.0000) 41 O -0.004211 6.226876 25.702561 ( 0.0000, 0.0000, 0.0000) 42 O 4.410946 7.729336 24.593276 ( 0.0000, 0.0000, 0.0000) 43 O 1.978443 7.730445 24.592379 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001468 -0.010392 21.457000 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196826 1.509729 21.409123 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194299 -0.054967 24.862913 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004070 1.567491 24.789485 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001372 3.104251 21.447096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196067 4.695029 21.401427 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194718 3.119930 24.456121 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001903 6.207982 21.441524 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195884 7.769990 21.456327 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194730 6.208157 24.963249 ( 0.0000, 0.0000, 0.0000) 69 O 3.185559 6.252660 26.642880 ( 0.0000, 0.0000, 0.0000) 70 O 3.197301 -0.037677 26.556728 ( 0.0000, 0.0000, 0.0000) 71 O 1.977113 1.569500 24.690981 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003455 7.730174 24.575725 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003244 4.708760 24.575886 ( 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 13:53:51 -2.33 +inf -521.511112 3 1 +0.7392 iter: 2 13:54:48 -2.70 -2.41 -523.968016 3 1 +0.2442 iter: 3 13:55:46 -3.12 -1.86 -521.289869 3 1 +0.5320 iter: 4 13:56:44 -3.79 -3.02 -521.283216 3 1 +0.5032 iter: 5 13:57:41 -4.24 -3.11 -521.278812 2 1 +0.4805 iter: 6 13:58:39 -4.45 -3.23 -521.276808 2 1 +0.5063 iter: 7 13:59:36 -5.00 -3.30 -521.278320 2 1 +0.5092 iter: 8 14:00:34 -5.31 -3.24 -521.276254 2 1 +0.5395 iter: 9 14:01:31 -5.34 -3.34 -521.275534 2 1 +0.5644 iter: 10 14:02:28 -5.17 -3.40 -521.275201 2 1 +0.6055 iter: 11 14:03:26 -5.42 -3.43 -521.276136 2 1 +0.6240 iter: 12 14:04:23 -5.66 -3.41 -521.274846 2 1 +0.6176 iter: 13 14:05:21 -5.26 -3.49 -521.274509 2 1 +0.6197 iter: 14 14:06:18 -5.12 -3.60 -521.274498 2 1 +0.6342 iter: 15 14:07:16 -5.25 -3.66 -521.278188 3 1 +0.6478 iter: 16 14:08:13 -5.45 -3.37 -521.274320 2 1 +0.6425 iter: 17 14:09:11 -5.67 -3.78 -521.274167 2 1 +0.6474 iter: 18 14:10:08 -5.82 -3.90 -521.274683 2 1 +0.6556 iter: 19 14:11:05 -6.27 -3.91 -521.274538 2 1 +0.6698 iter: 20 14:12:03 -5.50 -3.93 -521.274226 2 1 +0.7436 iter: 21 14:13:00 -5.29 -3.84 -521.275004 2 1 +0.6591 iter: 22 14:13:59 -5.97 -3.89 -521.275051 2 1 +0.6925 iter: 23 14:14:56 -5.68 -3.90 -521.275256 2 1 +0.7529 iter: 24 14:15:53 -6.36 -3.71 -521.275283 2 1 +0.7447 iter: 25 14:16:51 -6.09 -3.86 -521.275554 2 1 +0.7735 iter: 26 14:17:48 -5.46 -3.82 -521.275001 2 1 +0.6864 iter: 27 14:18:46 -5.51 -3.94 -521.274931 2 1 +0.6804 iter: 28 14:19:43 -5.79 -3.87 -521.275071 2 1 +0.6951 iter: 29 14:20:41 -5.96 -3.88 -521.275495 2 1 +0.7274 iter: 30 14:21:39 -6.25 -3.83 -521.276013 2 1 +0.7124 iter: 31 14:22:36 -6.08 -3.64 -521.275064 2 1 +0.7449 iter: 32 14:23:33 -5.75 -3.87 -521.274351 2 1 +0.7590 iter: 33 14:24:30 -6.48 -3.84 -521.274469 2 1 +0.7519 iter: 34 14:25:28 -6.46 -3.97 -521.274421 2 1 +0.7585 iter: 35 14:26:26 -6.38 -3.98 -521.274708 2 1 +0.7464 iter: 36 14:27:24 -6.25 -4.05 -521.275117 2 1 +0.7423 Converged after 36 iterations. Dipole moment: (-56.862009, -48.530279, -0.362187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.734014) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.012658) 1 O ( 0.000000, 0.000000, 0.004680) 2 O ( 0.000000, 0.000000, 0.017899) 3 O ( 0.000000, 0.000000, 0.017895) 4 O ( 0.000000, 0.000000, -0.001125) 5 O ( 0.000000, 0.000000, -0.010983) 6 O ( 0.000000, 0.000000, 0.002229) 7 O ( 0.000000, 0.000000, 0.002234) 8 O ( 0.000000, 0.000000, 0.031945) 9 O ( 0.000000, 0.000000, 0.015138) 10 O ( 0.000000, 0.000000, 0.003663) 11 O ( 0.000000, 0.000000, 0.003614) 12 O ( 0.000000, 0.000000, -0.225499) 13 O ( 0.000000, 0.000000, 0.016629) 14 O ( 0.000000, 0.000000, 0.013833) 15 O ( 0.000000, 0.000000, 0.007011) 16 O ( 0.000000, 0.000000, 0.006149) 17 O ( 0.000000, 0.000000, 0.006149) 18 O ( 0.000000, 0.000000, -0.004656) 19 O ( 0.000000, 0.000000, -0.010516) 20 O ( 0.000000, 0.000000, -0.000451) 21 O ( 0.000000, 0.000000, -0.000467) 22 O ( 0.000000, 0.000000, 0.033402) 23 O ( 0.000000, 0.000000, 0.013988) 24 O ( 0.000000, 0.000000, 0.002194) 25 O ( 0.000000, 0.000000, 0.002181) 26 O ( 0.000000, 0.000000, -0.163235) 27 O ( 0.000000, 0.000000, 0.023329) 28 O ( 0.000000, 0.000000, 0.023866) 29 O ( 0.000000, 0.000000, 0.006963) 30 O ( 0.000000, 0.000000, 0.003674) 31 O ( 0.000000, 0.000000, 0.003946) 32 O ( 0.000000, 0.000000, 0.003958) 33 O ( 0.000000, 0.000000, 0.001243) 34 O ( 0.000000, 0.000000, -0.001397) 35 O ( 0.000000, 0.000000, -0.001398) 36 O ( 0.000000, 0.000000, -0.001408) 37 O ( 0.000000, 0.000000, 0.032956) 38 O ( 0.000000, 0.000000, 0.006259) 39 O ( 0.000000, 0.000000, 0.001911) 40 O ( 0.000000, 0.000000, 0.001901) 41 O ( 0.000000, 0.000000, 0.059453) 42 O ( 0.000000, 0.000000, 0.014734) 43 O ( 0.000000, 0.000000, 0.014633) 44 O ( 0.000000, 0.000000, -0.024355) 45 O ( 0.000000, 0.000000, -0.078659) 46 O ( 0.000000, 0.000000, 0.106630) 47 Ru ( 0.000000, 0.000000, 0.235770) 48 Ru ( 0.000000, 0.000000, -0.827030) 49 Ru ( 0.000000, 0.000000, 0.015356) 50 Ru ( 0.000000, 0.000000, -0.077040) 51 Ru ( 0.000000, 0.000000, 0.155436) 52 Ru ( 0.000000, 0.000000, -0.089441) 53 Ru ( 0.000000, 0.000000, -0.009884) 54 Ru ( 0.000000, 0.000000, -0.912256) 55 Ru ( 0.000000, 0.000000, 0.357578) 56 Ru ( 0.000000, 0.000000, 0.222337) 57 Ru ( 0.000000, 0.000000, 0.056513) 58 Ru ( 0.000000, 0.000000, -0.032424) 59 Ru ( 0.000000, 0.000000, 0.167836) 60 Ru ( 0.000000, 0.000000, -0.014276) 61 Ru ( 0.000000, 0.000000, 0.470805) 62 Ru ( 0.000000, 0.000000, -0.196273) 63 Ru ( 0.000000, 0.000000, 0.653476) 64 Ru ( 0.000000, 0.000000, -0.024004) 65 Ru ( 0.000000, 0.000000, 0.003175) 66 Ru ( 0.000000, 0.000000, -0.069799) 67 Ru ( 0.000000, 0.000000, 0.047230) 68 Ru ( 0.000000, 0.000000, -0.017745) 69 O ( 0.000000, 0.000000, -0.007781) 70 O ( 0.000000, 0.000000, -0.020012) 71 O ( 0.000000, 0.000000, 0.016216) 72 Ni ( 0.000000, 0.000000, 0.595349) 73 Ni ( 0.000000, 0.000000, 0.096839) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.003776 Potential: -548.648099 External: +0.000000 XC: -386.387757 Entropy (-ST): -0.393944 Local: +23.953935 -------------------------- Free energy: -521.472088 Extrapolated: -521.275117 Dipole-layer corrected work functions: 5.678316, 6.777161 eV Spin contamination: 3.386806 electrons Fermi level: -6.22774 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34763 0.30556 -6.29768 0.26733 0 341 -6.28747 0.25586 -6.26923 0.23210 0 342 -6.22465 0.16153 -6.25428 0.20989 0 343 -6.17975 0.09231 -6.20357 0.12714 1 340 -6.32571 0.29216 -6.30347 0.27325 1 341 -6.24659 0.19772 -6.19591 0.11534 1 342 -6.23561 0.17977 -6.15311 0.06118 1 343 -6.16826 0.07777 -6.12666 0.03898 No gap Forces in eV/Ang: 0 O -0.00036 0.03825 -0.35294 1 O 0.00005 -0.00632 0.52436 2 O -0.55836 -0.00500 -0.69513 3 O 0.55852 -0.00501 -0.69520 4 O -0.00309 0.09117 0.06842 5 O -0.00081 0.03089 0.53019 6 O 0.00358 -0.01412 -0.08820 7 O -0.00372 -0.01404 -0.08900 8 O -0.01084 -0.02938 0.03125 9 O -0.00654 -0.03398 0.00802 10 O -0.00214 0.02746 0.01766 11 O 0.00416 0.02520 0.02046 12 O -0.01243 0.02288 0.03332 13 O -0.02820 -0.03134 -0.00826 14 O -0.00024 -0.02284 -0.34737 15 O -0.00013 0.02544 0.34670 16 O -0.39501 -0.01411 -0.68818 17 O 0.39498 -0.01402 -0.68811 18 O -0.00669 -0.05430 0.14277 19 O -0.00075 -0.11781 0.44670 20 O -0.02527 -0.00518 -0.05731 21 O 0.02493 -0.00600 -0.05840 22 O 0.00411 0.02781 -0.02111 23 O -0.00925 -0.05500 -0.23228 24 O 0.02119 -0.03083 -0.01160 25 O -0.02413 -0.02297 -0.00940 26 O 0.00706 0.00077 -0.01798 27 O -0.01032 0.02232 0.06186 28 O 0.00085 0.01859 0.05764 29 O -0.00013 -0.01522 -0.32721 30 O 0.00008 -0.00256 0.36718 31 O -0.51547 0.02631 -0.69032 32 O 0.51557 0.02617 -0.69028 33 O -0.00277 -0.08131 -0.03877 34 O -0.00265 0.07811 0.47853 35 O 0.02338 0.00280 -0.08652 36 O -0.02396 0.00341 -0.08763 37 O -0.00094 -0.03620 0.01052 38 O 0.00517 0.02156 -0.00047 39 O -0.01295 -0.00009 0.02820 40 O 0.02045 -0.00213 0.03587 41 O -0.00407 -0.01132 0.01844 42 O 0.03050 -0.00674 0.01008 43 O -0.02738 -0.01134 0.00679 44 O -0.00007 0.06348 1.26229 45 O -0.00013 -0.20248 1.37695 46 O 0.00006 0.14225 1.43094 47 Ru -0.00005 -0.01832 1.70083 48 Ru -0.00009 -0.01347 -2.55165 49 Ru -0.00034 -0.06789 0.27111 50 Ru 0.00095 0.01875 -0.29931 51 Ru -0.00105 0.00331 -0.03018 52 Ru -0.00019 0.06954 0.08883 53 Ru -0.00645 -0.08725 -0.07170 54 Ru -0.00562 0.04280 0.04762 55 Ru -0.00003 0.02647 1.68903 56 Ru 0.00002 0.00587 -2.14563 57 Ru 0.00001 -0.01049 0.26866 58 Ru 0.00154 -0.00188 -0.37101 59 Ru -0.00044 -0.00789 -0.06740 60 Ru -0.00196 -0.02662 0.07364 61 Ru -0.01225 0.07833 -0.03060 62 Ru 0.00006 -0.02070 1.68281 63 Ru -0.00030 -0.00722 -2.41825 64 Ru 0.00013 0.06941 0.23538 65 Ru 0.00158 -0.02335 -0.33545 66 Ru -0.00301 -0.02268 0.00955 67 Ru -0.00246 -0.04216 -0.05684 68 Ru 0.00392 0.05030 0.00959 69 O 0.00688 0.02760 0.02603 70 O -0.00148 0.05816 -0.03194 71 O 0.02033 -0.00532 0.01316 72 Ni 0.00447 -0.00562 0.02633 73 Ni 0.00351 0.00956 0.01370 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196998 -0.017817 20.155910 ( 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 -0.002997 0.002043 23.371395 ( 0.0000, 0.0000, 0.0000) 9 O 3.195819 0.015988 22.735007 ( 0.0000, 0.0000, 0.0000) 10 O 1.238638 1.542936 21.420838 ( 0.0000, 0.0000, 0.0000) 11 O 5.154757 1.543058 21.419798 ( 0.0000, 0.0000, 0.0000) 12 O -0.009318 0.106089 25.852770 ( 0.0000, 0.0000, 0.0000) 13 O 4.409147 1.570005 24.689188 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197197 3.099499 20.144557 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002614 3.099892 23.376835 ( 0.0000, 0.0000, 0.0000) 23 O 3.197018 3.099809 22.598075 ( 0.0000, 0.0000, 0.0000) 24 O 1.246240 4.652919 21.396806 ( 0.0000, 0.0000, 0.0000) 25 O 5.145493 4.652368 21.395649 ( 0.0000, 0.0000, 0.0000) 26 O -0.007091 3.047111 25.855009 ( 0.0000, 0.0000, 0.0000) 27 O 4.404948 4.662553 24.678751 ( 0.0000, 0.0000, 0.0000) 28 O 1.985151 4.662078 24.675923 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196904 6.233842 20.163305 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002348 6.200844 23.292888 ( 0.0000, 0.0000, 0.0000) 38 O 3.195552 6.202253 22.665977 ( 0.0000, 0.0000, 0.0000) 39 O 1.251763 7.776712 21.414948 ( 0.0000, 0.0000, 0.0000) 40 O 5.139781 7.777053 21.412820 ( 0.0000, 0.0000, 0.0000) 41 O -0.004140 6.226906 25.702683 ( 0.0000, 0.0000, 0.0000) 42 O 4.411308 7.729483 24.592933 ( 0.0000, 0.0000, 0.0000) 43 O 1.977898 7.730696 24.591794 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001438 -0.010475 21.456033 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196838 1.510072 21.410230 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194179 -0.056115 24.863287 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004090 1.567641 24.790526 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001335 3.104311 21.446118 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196063 4.695785 21.402454 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194622 3.121119 24.450927 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001902 6.207887 21.441647 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195885 7.769579 21.455852 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194721 6.209163 24.962439 ( 0.0000, 0.0000, 0.0000) 69 O 3.185661 6.251179 26.642039 ( 0.0000, 0.0000, 0.0000) 70 O 3.197391 -0.038164 26.557293 ( 0.0000, 0.0000, 0.0000) 71 O 1.977938 1.570107 24.693344 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003424 7.729989 24.575458 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003191 4.709420 24.575260 ( 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 14:29:36 -2.49 +inf -532.427094 3 1 +0.5633 iter: 2 14:30:33 -1.37 -1.60 -626.481966 37 1 -0.1347 iter: 3 14:31:31 -1.64 -1.20 -521.341593 35 1 +0.1771 iter: 4 14:32:29 -2.59 -2.53 -521.265378 3 1 +0.1828 iter: 5 14:33:26 -2.85 -2.66 -521.226135 2 1 +0.2054 iter: 6 14:34:24 -3.59 -2.75 -521.195409 2 1 +0.1873 iter: 7 14:35:22 -3.85 -2.90 -521.182264 3 1 +0.1935 iter: 8 14:36:19 -4.12 -2.99 -521.171623 2 1 +0.1820 iter: 9 14:37:16 -4.31 -3.04 -521.181269 3 1 +0.2092 iter: 10 14:38:14 -4.32 -3.08 -521.169564 2 1 +0.1510 iter: 11 14:39:11 -4.47 -3.02 -521.163542 3 1 +0.1310 iter: 12 14:40:09 -4.83 -3.13 -521.162552 2 1 +0.0606 iter: 13 14:41:07 -4.94 -3.16 -521.164744 3 1 +0.0816 iter: 14 14:42:04 -4.52 -3.18 -521.160736 3 1 -0.0422 iter: 15 14:43:02 -4.79 -3.16 -521.160084 2 1 -0.1367 iter: 16 14:43:59 -4.63 -3.25 -521.155263 2 1 +0.1616 iter: 17 14:44:57 -5.04 -3.27 -521.155507 2 1 +0.1536 iter: 18 14:45:54 -4.88 -3.37 -521.150362 2 1 +0.1606 iter: 19 14:46:52 -4.66 -3.43 -521.147619 2 1 +0.1483 iter: 20 14:47:49 -4.69 -3.46 -521.145935 2 1 +0.1323 iter: 21 14:48:47 -4.93 -3.68 -521.146347 2 1 +0.1290 iter: 22 14:49:45 -5.64 -3.57 -521.145627 2 1 +0.1309 iter: 23 14:50:42 -5.90 -3.71 -521.145951 2 1 +0.1320 iter: 24 14:51:40 -5.71 -3.71 -521.145185 2 1 +0.1286 iter: 25 14:52:37 -5.72 -3.85 -521.145305 2 1 +0.1275 iter: 26 14:53:35 -5.89 -3.95 -521.145361 2 1 +0.1289 iter: 27 14:54:32 -5.93 -3.96 -521.145729 2 1 +0.1319 iter: 28 14:55:30 -5.49 -4.08 -521.145341 2 1 +0.1157 iter: 29 14:56:27 -5.92 -4.18 -521.145727 2 1 +0.1137 iter: 30 14:57:24 -5.68 -4.11 -521.145117 2 1 +0.1066 iter: 31 14:58:22 -5.97 -4.16 -521.145342 2 1 +0.0918 iter: 32 14:59:20 -6.30 -4.28 -521.145031 2 1 +0.1162 Converged after 32 iterations. Dipole moment: (-56.855100, -48.477619, -0.349846) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.130708) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000792) 1 O ( 0.000000, 0.000000, 0.000305) 2 O ( 0.000000, 0.000000, 0.003163) 3 O ( 0.000000, 0.000000, 0.003163) 4 O ( 0.000000, 0.000000, 0.000260) 5 O ( 0.000000, 0.000000, -0.000916) 6 O ( 0.000000, 0.000000, 0.000264) 7 O ( 0.000000, 0.000000, 0.000262) 8 O ( 0.000000, 0.000000, 0.001820) 9 O ( 0.000000, 0.000000, 0.001753) 10 O ( 0.000000, 0.000000, 0.000112) 11 O ( 0.000000, 0.000000, 0.000114) 12 O ( 0.000000, 0.000000, -0.000927) 13 O ( 0.000000, 0.000000, 0.002407) 14 O ( 0.000000, 0.000000, 0.001803) 15 O ( 0.000000, 0.000000, 0.000618) 16 O ( 0.000000, 0.000000, 0.001183) 17 O ( 0.000000, 0.000000, 0.001184) 18 O ( 0.000000, 0.000000, 0.000167) 19 O ( 0.000000, 0.000000, -0.000363) 20 O ( 0.000000, 0.000000, 0.000117) 21 O ( 0.000000, 0.000000, 0.000113) 22 O ( 0.000000, 0.000000, -0.000032) 23 O ( 0.000000, 0.000000, 0.002062) 24 O ( 0.000000, 0.000000, 0.000221) 25 O ( 0.000000, 0.000000, 0.000218) 26 O ( 0.000000, 0.000000, -0.006741) 27 O ( 0.000000, 0.000000, 0.002976) 28 O ( 0.000000, 0.000000, 0.003044) 29 O ( 0.000000, 0.000000, -0.000282) 30 O ( 0.000000, 0.000000, 0.000509) 31 O ( 0.000000, 0.000000, -0.000165) 32 O ( 0.000000, 0.000000, -0.000163) 33 O ( 0.000000, 0.000000, -0.000110) 34 O ( 0.000000, 0.000000, -0.000471) 35 O ( 0.000000, 0.000000, -0.000021) 36 O ( 0.000000, 0.000000, -0.000019) 37 O ( 0.000000, 0.000000, 0.001129) 38 O ( 0.000000, 0.000000, 0.000294) 39 O ( 0.000000, 0.000000, 0.000291) 40 O ( 0.000000, 0.000000, 0.000293) 41 O ( 0.000000, 0.000000, 0.005858) 42 O ( 0.000000, 0.000000, 0.001746) 43 O ( 0.000000, 0.000000, 0.001738) 44 O ( 0.000000, 0.000000, 0.000554) 45 O ( 0.000000, 0.000000, -0.004550) 46 O ( 0.000000, 0.000000, 0.002148) 47 Ru ( 0.000000, 0.000000, 0.022107) 48 Ru ( 0.000000, 0.000000, -0.018969) 49 Ru ( 0.000000, 0.000000, 0.005794) 50 Ru ( 0.000000, 0.000000, -0.014504) 51 Ru ( 0.000000, 0.000000, 0.005372) 52 Ru ( 0.000000, 0.000000, -0.010180) 53 Ru ( 0.000000, 0.000000, -0.003702) 54 Ru ( 0.000000, 0.000000, -0.014979) 55 Ru ( 0.000000, 0.000000, 0.061675) 56 Ru ( 0.000000, 0.000000, -0.015998) 57 Ru ( 0.000000, 0.000000, 0.019225) 58 Ru ( 0.000000, 0.000000, -0.002198) 59 Ru ( 0.000000, 0.000000, 0.004689) 60 Ru ( 0.000000, 0.000000, -0.008914) 61 Ru ( 0.000000, 0.000000, 0.064984) 62 Ru ( 0.000000, 0.000000, -0.028403) 63 Ru ( 0.000000, 0.000000, 0.024192) 64 Ru ( 0.000000, 0.000000, -0.006666) 65 Ru ( 0.000000, 0.000000, 0.004796) 66 Ru ( 0.000000, 0.000000, 0.002468) 67 Ru ( 0.000000, 0.000000, 0.010714) 68 Ru ( 0.000000, 0.000000, -0.008011) 69 O ( 0.000000, 0.000000, -0.003858) 70 O ( 0.000000, 0.000000, -0.003292) 71 O ( 0.000000, 0.000000, 0.002382) 72 Ni ( 0.000000, 0.000000, 0.031541) 73 Ni ( 0.000000, 0.000000, -0.026317) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.282218 Potential: -545.194119 External: +0.000000 XC: -384.958109 Entropy (-ST): -0.441052 Local: +23.945505 -------------------------- Free energy: -521.365557 Extrapolated: -521.145031 Dipole-layer corrected work functions: 5.700514, 6.761918 eV Spin contamination: 0.215428 electrons Fermi level: -6.23122 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32215 0.28681 -6.31475 0.28055 0 341 -6.28074 0.24306 -6.27561 0.23616 0 342 -6.24483 0.18921 -6.24645 0.19187 0 343 -6.15903 0.06365 -6.16123 0.06595 1 340 -6.29807 0.26401 -6.29694 0.26275 1 341 -6.23074 0.16587 -6.22220 0.15169 1 342 -6.21142 0.13410 -6.20285 0.12062 1 343 -6.17544 0.08228 -6.17153 0.07753 No gap Forces in eV/Ang: 0 O -0.00038 0.03722 -0.34026 1 O -0.00001 -0.02348 0.48721 2 O -0.46566 -0.01537 -0.69161 3 O 0.46588 -0.01538 -0.69161 4 O -0.00103 0.03715 0.05726 5 O -0.00083 0.02233 0.53645 6 O 0.02021 -0.00961 -0.06188 7 O -0.02054 -0.00962 -0.06322 8 O -0.01255 0.08875 0.07525 9 O -0.00542 -0.01794 0.04917 10 O -0.03104 0.01051 0.02288 11 O 0.03069 0.00923 0.02464 12 O -0.01011 -0.00245 -0.11018 13 O 0.11412 0.02495 0.00855 14 O -0.00026 -0.02089 -0.35841 15 O -0.00015 0.03832 0.42978 16 O -0.46691 0.00738 -0.69598 17 O 0.46689 0.00753 -0.69595 18 O -0.00403 -0.02462 0.10832 19 O -0.00090 -0.10858 0.42187 20 O -0.02156 -0.00929 -0.03939 21 O 0.02115 -0.00989 -0.04088 22 O 0.00083 -0.14457 0.15076 23 O -0.00436 -0.03573 -0.10696 24 O 0.03209 -0.01982 -0.00983 25 O -0.03624 -0.01517 -0.00839 26 O 0.00785 -0.05711 -0.09417 27 O -0.02549 -0.00101 0.03992 28 O 0.01805 -0.00138 0.03672 29 O -0.00015 -0.02905 -0.33633 30 O 0.00007 0.00087 0.50001 31 O -0.46232 0.00867 -0.69593 32 O 0.46238 0.00847 -0.69593 33 O -0.00204 -0.04961 0.02648 34 O -0.00277 0.02317 0.46505 35 O 0.02431 0.00478 -0.07172 36 O -0.02494 0.00528 -0.07309 37 O -0.00054 -0.01414 0.06470 38 O 0.00301 0.02334 -0.03688 39 O -0.01089 -0.00326 0.01404 40 O 0.01499 -0.00395 0.01943 41 O -0.00309 -0.00543 0.01905 42 O 0.13502 0.00150 -0.00457 43 O -0.13111 -0.00492 -0.00606 44 O -0.00009 -0.01635 1.36236 45 O -0.00023 0.00076 1.36347 46 O 0.00014 0.02024 1.37926 47 Ru -0.00002 0.01517 1.70059 48 Ru -0.00002 0.04756 -2.34946 49 Ru -0.00024 -0.04511 0.15588 50 Ru 0.00075 0.01785 -0.31340 51 Ru -0.00148 0.02904 0.00607 52 Ru 0.00042 0.00170 0.08039 53 Ru -0.00560 -0.04022 -0.18181 54 Ru -0.00091 -0.01109 -0.01712 55 Ru -0.00005 0.00319 1.72881 56 Ru 0.00004 -0.03702 -2.32268 57 Ru 0.00007 -0.02589 0.20197 58 Ru 0.00168 -0.00406 -0.38808 59 Ru -0.00151 -0.03653 -0.08446 60 Ru -0.00131 -0.02595 0.03626 61 Ru -0.00483 0.06155 -0.00174 62 Ru 0.00005 -0.02235 1.71131 63 Ru -0.00031 -0.02298 -2.36040 64 Ru -0.00006 0.05786 0.15561 65 Ru 0.00167 -0.00023 -0.34034 66 Ru -0.00170 0.14099 0.05420 67 Ru -0.00101 -0.01775 -0.05467 68 Ru -0.00050 -0.08421 0.01194 69 O 0.00937 0.05247 0.04923 70 O -0.00315 0.05464 0.01283 71 O -0.12859 0.03840 0.03022 72 Ni 0.00272 0.04967 0.00127 73 Ni 0.00073 0.03521 0.03428 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO 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 3.196733 -0.003570 20.165775 ( 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 -0.002823 -0.000516 23.369086 ( 0.0000, 0.0000, 0.0000) 9 O 3.195268 0.014041 22.741970 ( 0.0000, 0.0000, 0.0000) 10 O 1.236211 1.546515 21.424616 ( 0.0000, 0.0000, 0.0000) 11 O 5.157567 1.546548 21.424058 ( 0.0000, 0.0000, 0.0000) 12 O -0.010642 0.093439 25.841204 ( 0.0000, 0.0000, 0.0000) 13 O 4.408909 1.571301 24.702970 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196369 3.095754 20.163229 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001880 3.097647 23.376583 ( 0.0000, 0.0000, 0.0000) 23 O 3.195907 3.095247 22.572580 ( 0.0000, 0.0000, 0.0000) 24 O 1.248323 4.652374 21.403581 ( 0.0000, 0.0000, 0.0000) 25 O 5.143673 4.652136 21.402848 ( 0.0000, 0.0000, 0.0000) 26 O -0.008515 3.045132 25.839448 ( 0.0000, 0.0000, 0.0000) 27 O 4.404309 4.663863 24.684303 ( 0.0000, 0.0000, 0.0000) 28 O 1.984528 4.662349 24.681365 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196657 6.223316 20.160889 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002754 6.201622 23.296085 ( 0.0000, 0.0000, 0.0000) 38 O 3.196044 6.208486 22.676329 ( 0.0000, 0.0000, 0.0000) 39 O 1.253855 7.777578 21.411712 ( 0.0000, 0.0000, 0.0000) 40 O 5.138558 7.777879 21.410374 ( 0.0000, 0.0000, 0.0000) 41 O -0.003748 6.226579 25.703859 ( 0.0000, 0.0000, 0.0000) 42 O 4.416384 7.730651 24.590089 ( 0.0000, 0.0000, 0.0000) 43 O 1.971846 7.732436 24.587571 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001260 -0.009907 21.450314 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196936 1.512282 21.419911 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193454 -0.061712 24.861435 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004129 1.565968 24.792291 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001137 3.104070 21.438945 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196058 4.698644 21.410487 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194111 3.128444 24.431177 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001850 6.211764 21.443977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195959 7.767707 21.451954 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194486 6.212182 24.956442 ( 0.0000, 0.0000, 0.0000) 69 O 3.186094 6.241496 26.636330 ( 0.0000, 0.0000, 0.0000) 70 O 3.197917 -0.040789 26.560586 ( 0.0000, 0.0000, 0.0000) 71 O 1.978545 1.573970 24.707498 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003281 7.730435 24.573502 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003003 4.713442 24.572195 ( 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 15:01:33 -1.99 +inf -521.661081 4 1 +0.1504 iter: 2 15:02:33 -2.32 -2.24 -530.141923 4 1 +0.0796 iter: 3 15:03:30 -2.62 -1.60 -521.200005 3 1 +0.1134 iter: 4 15:04:28 -3.49 -2.69 -521.162247 2 1 +0.0994 iter: 5 15:05:25 -3.89 -2.88 -521.142973 3 1 +0.0982 iter: 6 15:06:23 -4.33 -3.07 -521.141923 2 1 +0.0763 iter: 7 15:07:21 -4.82 -3.07 -521.139235 2 1 +0.1163 iter: 8 15:08:18 -4.81 -3.17 -521.136451 3 1 +0.1201 iter: 9 15:09:15 -4.89 -3.24 -521.135804 2 1 +0.1170 iter: 10 15:10:13 -4.93 -3.29 -521.134881 2 1 +0.1139 iter: 11 15:11:11 -4.82 -3.36 -521.139520 3 1 +0.1362 iter: 12 15:12:09 -5.17 -3.13 -521.134119 2 1 +0.1413 iter: 13 15:13:07 -5.19 -3.45 -521.133617 2 1 +0.1250 iter: 14 15:14:04 -4.95 -3.56 -521.133717 2 1 +0.1253 iter: 15 15:15:01 -5.05 -3.61 -521.133199 2 1 +0.1185 iter: 16 15:15:59 -5.25 -3.67 -521.134341 2 1 +0.0966 iter: 17 15:16:56 -5.34 -3.41 -521.132856 2 1 +0.0695 iter: 18 15:17:54 -5.85 -3.78 -521.132768 2 1 +0.0393 iter: 19 15:18:52 -6.08 -3.91 -521.132777 2 1 +0.0508 iter: 20 15:19:50 -6.29 -3.98 -521.132826 2 1 +0.0319 iter: 21 15:20:47 -6.54 -4.03 -521.132760 2 1 +0.0752 Converged after 21 iterations. Dipole moment: (-56.776396, -48.343388, -0.354803) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.092534) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000533) 1 O ( 0.000000, 0.000000, 0.000385) 2 O ( 0.000000, 0.000000, 0.002357) 3 O ( 0.000000, 0.000000, 0.002356) 4 O ( 0.000000, 0.000000, 0.000259) 5 O ( 0.000000, 0.000000, -0.000739) 6 O ( 0.000000, 0.000000, 0.000168) 7 O ( 0.000000, 0.000000, 0.000167) 8 O ( 0.000000, 0.000000, 0.001183) 9 O ( 0.000000, 0.000000, 0.001575) 10 O ( 0.000000, 0.000000, 0.000113) 11 O ( 0.000000, 0.000000, 0.000114) 12 O ( 0.000000, 0.000000, 0.003709) 13 O ( 0.000000, 0.000000, 0.002415) 14 O ( 0.000000, 0.000000, 0.001646) 15 O ( 0.000000, 0.000000, 0.000160) 16 O ( 0.000000, 0.000000, 0.000881) 17 O ( 0.000000, 0.000000, 0.000883) 18 O ( 0.000000, 0.000000, 0.000149) 19 O ( 0.000000, 0.000000, -0.000043) 20 O ( 0.000000, 0.000000, 0.000061) 21 O ( 0.000000, 0.000000, 0.000059) 22 O ( 0.000000, 0.000000, -0.001016) 23 O ( 0.000000, 0.000000, 0.001680) 24 O ( 0.000000, 0.000000, 0.000092) 25 O ( 0.000000, 0.000000, 0.000090) 26 O ( 0.000000, 0.000000, -0.005335) 27 O ( 0.000000, 0.000000, 0.002956) 28 O ( 0.000000, 0.000000, 0.003078) 29 O ( 0.000000, 0.000000, -0.000423) 30 O ( 0.000000, 0.000000, 0.000440) 31 O ( 0.000000, 0.000000, -0.000225) 32 O ( 0.000000, 0.000000, -0.000225) 33 O ( 0.000000, 0.000000, 0.000052) 34 O ( 0.000000, 0.000000, -0.000491) 35 O ( 0.000000, 0.000000, -0.000012) 36 O ( 0.000000, 0.000000, -0.000011) 37 O ( 0.000000, 0.000000, -0.000236) 38 O ( 0.000000, 0.000000, 0.000528) 39 O ( 0.000000, 0.000000, 0.000245) 40 O ( 0.000000, 0.000000, 0.000245) 41 O ( 0.000000, 0.000000, 0.002512) 42 O ( 0.000000, 0.000000, 0.001026) 43 O ( 0.000000, 0.000000, 0.001027) 44 O ( 0.000000, 0.000000, -0.001077) 45 O ( 0.000000, 0.000000, -0.000889) 46 O ( 0.000000, 0.000000, -0.000961) 47 Ru ( 0.000000, 0.000000, 0.016826) 48 Ru ( 0.000000, 0.000000, -0.008980) 49 Ru ( 0.000000, 0.000000, 0.003534) 50 Ru ( 0.000000, 0.000000, -0.009033) 51 Ru ( 0.000000, 0.000000, 0.003295) 52 Ru ( 0.000000, 0.000000, -0.005708) 53 Ru ( 0.000000, 0.000000, -0.003633) 54 Ru ( 0.000000, 0.000000, -0.001936) 55 Ru ( 0.000000, 0.000000, 0.046089) 56 Ru ( 0.000000, 0.000000, -0.001994) 57 Ru ( 0.000000, 0.000000, 0.011527) 58 Ru ( 0.000000, 0.000000, -0.000860) 59 Ru ( 0.000000, 0.000000, 0.000895) 60 Ru ( 0.000000, 0.000000, -0.009057) 61 Ru ( 0.000000, 0.000000, 0.068842) 62 Ru ( 0.000000, 0.000000, -0.022843) 63 Ru ( 0.000000, 0.000000, -0.001463) 64 Ru ( 0.000000, 0.000000, -0.002915) 65 Ru ( 0.000000, 0.000000, 0.002095) 66 Ru ( 0.000000, 0.000000, 0.003918) 67 Ru ( 0.000000, 0.000000, 0.011897) 68 Ru ( 0.000000, 0.000000, -0.008921) 69 O ( 0.000000, 0.000000, -0.003893) 70 O ( 0.000000, 0.000000, -0.002709) 71 O ( 0.000000, 0.000000, 0.002389) 72 Ni ( 0.000000, 0.000000, 0.005951) 73 Ni ( 0.000000, 0.000000, -0.030116) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.523253 Potential: -545.328642 External: +0.000000 XC: -385.040008 Entropy (-ST): -0.440672 Local: +23.932974 -------------------------- Free energy: -521.353096 Extrapolated: -521.132760 Dipole-layer corrected work functions: 5.697935, 6.774377 eV Spin contamination: 0.158854 electrons Fermi level: -6.23616 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32160 0.28223 -6.32018 0.28099 0 341 -6.28508 0.24227 -6.28399 0.24082 0 342 -6.25041 0.19026 -6.25126 0.19164 0 343 -6.16527 0.06501 -6.16610 0.06588 1 340 -6.30371 0.26477 -6.30311 0.26412 1 341 -6.23611 0.16659 -6.23016 0.15669 1 342 -6.21448 0.13109 -6.20891 0.12235 1 343 -6.17915 0.08077 -6.17494 0.07573 No gap Forces in eV/Ang: 0 O -0.00043 0.03704 -0.33640 1 O 0.00032 -0.01453 0.50239 2 O -0.46638 -0.01600 -0.68749 3 O 0.46666 -0.01603 -0.68738 4 O 0.00157 -0.15281 -0.11882 5 O -0.00133 0.03492 0.52094 6 O 0.01353 0.00105 -0.04882 7 O -0.01420 0.00050 -0.05232 8 O -0.00953 0.13240 0.00229 9 O 0.00257 0.03575 0.03576 10 O -0.01842 -0.05403 -0.00205 11 O 0.00775 -0.05016 -0.00663 12 O 0.00906 0.04876 -0.04411 13 O 0.06076 0.07941 -0.09765 14 O -0.00023 -0.01708 -0.35639 15 O 0.00048 0.03026 0.44669 16 O -0.46846 0.00839 -0.69334 17 O 0.46849 0.00851 -0.69326 18 O 0.00732 0.04782 -0.23340 19 O -0.00248 -0.09076 0.40247 20 O -0.02386 -0.03127 -0.02531 21 O 0.02332 -0.03128 -0.02868 22 O -0.00476 -0.11346 0.07565 23 O 0.00224 0.06754 0.48307 24 O -0.03196 0.02446 -0.02922 25 O 0.02904 0.01804 -0.03227 26 O 0.01261 0.01254 0.08510 27 O -0.03478 -0.02476 -0.09293 28 O 0.03827 -0.00927 -0.08503 29 O -0.00008 -0.02853 -0.33215 30 O 0.00031 -0.00629 0.52827 31 O -0.46017 0.00897 -0.69286 32 O 0.46014 0.00876 -0.69277 33 O 0.00309 0.08965 0.06148 34 O -0.00344 0.01718 0.49487 35 O 0.00960 0.01684 -0.03568 36 O -0.01015 0.01731 -0.03806 37 O -0.00092 0.01130 0.04794 38 O -0.00213 -0.05228 -0.04777 39 O -0.01057 -0.00107 0.00467 40 O -0.00172 0.00232 -0.00128 41 O -0.00144 0.00580 0.00845 42 O 0.00583 -0.04375 0.01022 43 O -0.01633 -0.03931 0.01567 44 O 0.00010 -0.00857 1.36717 45 O -0.00012 -0.00517 1.37468 46 O 0.00030 0.01893 1.37696 47 Ru 0.00002 0.01431 1.69679 48 Ru -0.00065 0.03596 -2.32623 49 Ru -0.00076 -0.02659 0.23533 50 Ru 0.00059 0.00933 -0.32425 51 Ru 0.00120 0.01395 0.13484 52 Ru 0.00013 -0.19714 -0.07291 53 Ru 0.00482 0.13332 0.07621 54 Ru -0.00041 -0.10145 -0.10305 55 Ru -0.00001 0.00333 1.72841 56 Ru -0.00039 -0.02492 -2.30979 57 Ru -0.00147 -0.02447 0.37424 58 Ru 0.00157 0.01115 -0.38465 59 Ru -0.00417 0.04676 0.13029 60 Ru -0.00123 0.03501 -0.10317 61 Ru 0.01800 -0.19267 0.13542 62 Ru 0.00004 -0.02191 1.71027 63 Ru -0.00053 -0.02165 -2.34600 64 Ru -0.00065 0.04330 0.13328 65 Ru 0.00147 -0.01207 -0.35071 66 Ru 0.00569 0.01840 0.03604 67 Ru 0.00368 0.02890 0.04078 68 Ru -0.00689 -0.08246 0.07103 69 O 0.00280 0.11742 0.05499 70 O -0.00904 0.02803 -0.19706 71 O -0.05694 0.04341 -0.10894 72 Ni -0.00330 0.04009 -0.00184 73 Ni -0.00796 -0.00735 0.02687 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196906 -0.014276 20.158792 ( 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 -0.003276 0.002140 23.372127 ( 0.0000, 0.0000, 0.0000) 9 O 3.195593 0.015202 22.736846 ( 0.0000, 0.0000, 0.0000) 10 O 1.237893 1.543816 21.421922 ( 0.0000, 0.0000, 0.0000) 11 O 5.155554 1.543892 21.420998 ( 0.0000, 0.0000, 0.0000) 12 O -0.009779 0.104633 25.850512 ( 0.0000, 0.0000, 0.0000) 13 O 4.409833 1.570244 24.691190 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196959 3.097967 20.149926 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002439 3.098573 23.377979 ( 0.0000, 0.0000, 0.0000) 23 O 3.196665 3.098145 22.591775 ( 0.0000, 0.0000, 0.0000) 24 O 1.247052 4.652309 21.397495 ( 0.0000, 0.0000, 0.0000) 25 O 5.144630 4.651944 21.396438 ( 0.0000, 0.0000, 0.0000) 26 O -0.007092 3.046361 25.851914 ( 0.0000, 0.0000, 0.0000) 27 O 4.404388 4.663060 24.681029 ( 0.0000, 0.0000, 0.0000) 28 O 1.985305 4.662384 24.678105 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196815 6.230743 20.162794 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002433 6.200341 23.294072 ( 0.0000, 0.0000, 0.0000) 38 O 3.195738 6.203477 22.667435 ( 0.0000, 0.0000, 0.0000) 39 O 1.251831 7.776824 21.415023 ( 0.0000, 0.0000, 0.0000) 40 O 5.139946 7.777137 21.413160 ( 0.0000, 0.0000, 0.0000) 41 O -0.004168 6.226707 25.703319 ( 0.0000, 0.0000, 0.0000) 42 O 4.413675 7.729411 24.592710 ( 0.0000, 0.0000, 0.0000) 43 O 1.975414 7.730610 24.591311 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001437 -0.010073 21.455261 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196851 1.510595 21.413040 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193941 -0.058308 24.861003 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004204 1.567854 24.791411 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001344 3.104005 21.443794 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196012 4.695913 21.404385 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194389 3.123058 24.445639 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001938 6.209197 21.442695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195861 7.768577 21.454128 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194738 6.209519 24.962342 ( 0.0000, 0.0000, 0.0000) 69 O 3.185915 6.251055 26.642075 ( 0.0000, 0.0000, 0.0000) 70 O 3.197388 -0.037093 26.556545 ( 0.0000, 0.0000, 0.0000) 71 O 1.977069 1.571141 24.695870 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003321 7.730538 24.575602 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003122 4.710377 24.575434 ( 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 15:22:59 -2.13 +inf -525.514310 3 1 +0.0528 iter: 2 15:23:57 -1.50 -1.74 -594.263086 37 1 -0.0139 iter: 3 15:24:55 -1.79 -1.27 -523.102441 36 1 +0.0579 iter: 4 15:25:52 -2.31 -2.02 -521.364914 4 1 +0.0486 iter: 5 15:26:49 -2.63 -2.50 -521.202587 3 1 +0.0275 iter: 6 15:27:47 -3.62 -2.74 -521.170568 2 1 +0.0253 iter: 7 15:28:44 -3.96 -2.98 -521.157749 2 1 +0.0123 iter: 8 15:29:42 -4.24 -3.17 -521.155451 2 1 +0.0231 iter: 9 15:30:40 -5.12 -3.17 -521.155727 3 1 +0.0228 iter: 10 15:31:37 -5.07 -3.18 -521.152784 2 1 +0.0093 iter: 11 15:32:35 -5.12 -3.28 -521.151297 2 1 +0.0308 iter: 12 15:33:32 -5.31 -3.38 -521.150777 2 1 +0.0448 iter: 13 15:34:30 -5.46 -3.42 -521.150869 2 1 +0.0595 iter: 14 15:35:27 -5.82 -3.37 -521.150450 2 1 +0.0610 iter: 15 15:36:25 -5.36 -3.44 -521.149862 2 1 +0.0584 iter: 16 15:37:22 -5.34 -3.49 -521.149530 2 1 +0.0551 iter: 17 15:38:20 -5.25 -3.56 -521.149170 2 1 +0.0561 iter: 18 15:39:18 -5.00 -3.67 -521.152335 2 1 +0.0497 iter: 19 15:40:15 -5.60 -3.28 -521.148813 2 1 +0.0498 iter: 20 15:41:12 -6.11 -3.90 -521.148814 2 1 +0.0494 iter: 21 15:42:10 -5.95 -3.90 -521.148782 2 1 +0.0481 iter: 22 15:43:07 -6.30 -3.91 -521.148803 2 1 +0.0445 iter: 23 15:44:05 -5.97 -3.92 -521.150146 2 1 +0.0250 iter: 24 15:45:03 -5.98 -3.49 -521.148755 2 1 +0.0259 iter: 25 15:46:00 -6.42 -4.21 -521.148783 2 1 +0.0197 Converged after 25 iterations. Dipole moment: (-56.815086, -48.669249, -0.351771) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.027153) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000205) 1 O ( 0.000000, 0.000000, 0.000087) 2 O ( 0.000000, 0.000000, 0.000997) 3 O ( 0.000000, 0.000000, 0.000997) 4 O ( 0.000000, 0.000000, 0.000149) 5 O ( 0.000000, 0.000000, -0.000357) 6 O ( 0.000000, 0.000000, 0.000051) 7 O ( 0.000000, 0.000000, 0.000050) 8 O ( 0.000000, 0.000000, 0.000812) 9 O ( 0.000000, 0.000000, 0.000935) 10 O ( 0.000000, 0.000000, 0.000112) 11 O ( 0.000000, 0.000000, 0.000114) 12 O ( 0.000000, 0.000000, 0.001265) 13 O ( 0.000000, 0.000000, 0.001173) 14 O ( 0.000000, 0.000000, 0.000587) 15 O ( 0.000000, 0.000000, -0.000025) 16 O ( 0.000000, 0.000000, 0.000494) 17 O ( 0.000000, 0.000000, 0.000494) 18 O ( 0.000000, 0.000000, 0.000090) 19 O ( 0.000000, 0.000000, 0.000013) 20 O ( 0.000000, 0.000000, 0.000015) 21 O ( 0.000000, 0.000000, 0.000014) 22 O ( 0.000000, 0.000000, -0.000309) 23 O ( 0.000000, 0.000000, 0.001051) 24 O ( 0.000000, 0.000000, 0.000025) 25 O ( 0.000000, 0.000000, 0.000025) 26 O ( 0.000000, 0.000000, -0.003012) 27 O ( 0.000000, 0.000000, 0.001296) 28 O ( 0.000000, 0.000000, 0.001341) 29 O ( 0.000000, 0.000000, -0.000091) 30 O ( 0.000000, 0.000000, 0.000049) 31 O ( 0.000000, 0.000000, 0.000081) 32 O ( 0.000000, 0.000000, 0.000081) 33 O ( 0.000000, 0.000000, 0.000130) 34 O ( 0.000000, 0.000000, -0.000231) 35 O ( 0.000000, 0.000000, 0.000012) 36 O ( 0.000000, 0.000000, 0.000012) 37 O ( 0.000000, 0.000000, -0.000898) 38 O ( 0.000000, 0.000000, 0.000395) 39 O ( 0.000000, 0.000000, 0.000163) 40 O ( 0.000000, 0.000000, 0.000166) 41 O ( 0.000000, 0.000000, -0.000361) 42 O ( 0.000000, 0.000000, 0.000453) 43 O ( 0.000000, 0.000000, 0.000452) 44 O ( 0.000000, 0.000000, -0.000813) 45 O ( 0.000000, 0.000000, -0.000329) 46 O ( 0.000000, 0.000000, -0.000838) 47 Ru ( 0.000000, 0.000000, 0.008131) 48 Ru ( 0.000000, 0.000000, -0.005005) 49 Ru ( 0.000000, 0.000000, 0.001416) 50 Ru ( 0.000000, 0.000000, -0.003786) 51 Ru ( 0.000000, 0.000000, 0.004246) 52 Ru ( 0.000000, 0.000000, -0.001973) 53 Ru ( 0.000000, 0.000000, -0.000796) 54 Ru ( 0.000000, 0.000000, -0.000529) 55 Ru ( 0.000000, 0.000000, 0.019396) 56 Ru ( 0.000000, 0.000000, -0.001094) 57 Ru ( 0.000000, 0.000000, 0.003090) 58 Ru ( 0.000000, 0.000000, -0.000584) 59 Ru ( 0.000000, 0.000000, 0.001874) 60 Ru ( 0.000000, 0.000000, -0.004279) 61 Ru ( 0.000000, 0.000000, 0.034372) 62 Ru ( 0.000000, 0.000000, -0.007133) 63 Ru ( 0.000000, 0.000000, -0.002189) 64 Ru ( 0.000000, 0.000000, -0.000045) 65 Ru ( 0.000000, 0.000000, 0.000104) 66 Ru ( 0.000000, 0.000000, 0.002878) 67 Ru ( 0.000000, 0.000000, 0.006495) 68 Ru ( 0.000000, 0.000000, -0.005131) 69 O ( 0.000000, 0.000000, -0.002351) 70 O ( 0.000000, 0.000000, -0.000688) 71 O ( 0.000000, 0.000000, 0.001150) 72 Ni ( 0.000000, 0.000000, -0.001231) 73 Ni ( 0.000000, 0.000000, -0.029821) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.084377 Potential: -545.013432 External: +0.000000 XC: -384.948011 Entropy (-ST): -0.440947 Local: +23.948757 -------------------------- Free energy: -521.369256 Extrapolated: -521.148783 Dipole-layer corrected work functions: 5.699005, 6.766248 eV Spin contamination: 0.093251 electrons Fermi level: -6.23263 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31869 0.28276 -6.31980 0.28371 0 341 -6.27951 0.23954 -6.28068 0.24111 0 342 -6.24653 0.18969 -6.24723 0.19083 0 343 -6.16102 0.06426 -6.16182 0.06509 1 340 -6.29888 0.26335 -6.29953 0.26406 1 341 -6.22952 0.16148 -6.22666 0.15673 1 342 -6.20997 0.12954 -6.20744 0.12556 1 343 -6.17500 0.08001 -6.17371 0.07846 No gap Forces in eV/Ang: 0 O -0.00044 0.03811 -0.34078 1 O 0.00009 -0.02249 0.49227 2 O -0.46572 -0.01614 -0.68853 3 O 0.46598 -0.01617 -0.68850 4 O 0.00060 0.00265 0.01529 5 O -0.00083 0.02310 0.53932 6 O 0.01630 -0.00851 -0.06177 7 O -0.01664 -0.00857 -0.06335 8 O -0.00970 0.08518 0.05534 9 O -0.00371 -0.00749 0.03113 10 O -0.02474 -0.00201 0.01278 11 O 0.02087 -0.00199 0.01159 12 O -0.00316 -0.00001 -0.07186 13 O 0.07837 0.04416 0.00397 14 O -0.00027 -0.02083 -0.36046 15 O 0.00002 0.03759 0.43707 16 O -0.46872 0.00786 -0.69349 17 O 0.46871 0.00800 -0.69344 18 O 0.00013 -0.00578 0.04408 19 O -0.00117 -0.10862 0.41571 20 O -0.02207 -0.01204 -0.03738 21 O 0.02169 -0.01257 -0.03901 22 O 0.00135 -0.11763 0.11045 23 O -0.00011 0.01052 -0.02884 24 O 0.01097 -0.01389 -0.01024 25 O -0.01592 -0.01272 -0.00959 26 O 0.00860 -0.03385 -0.04158 27 O -0.03020 -0.01252 0.01891 28 O 0.02652 -0.00852 0.01684 29 O -0.00018 -0.02885 -0.33439 30 O 0.00013 -0.00114 0.50533 31 O -0.46041 0.00924 -0.69257 32 O 0.46047 0.00904 -0.69255 33 O -0.00113 -0.01962 0.02341 34 O -0.00300 0.02702 0.47113 35 O 0.02217 0.00618 -0.06739 36 O -0.02274 0.00668 -0.06878 37 O -0.00155 -0.01332 0.06607 38 O 0.00090 0.00932 -0.03652 39 O -0.00833 0.00057 0.01004 40 O 0.00898 0.00026 0.01356 41 O -0.00348 -0.00694 0.02340 42 O 0.08194 -0.01169 0.00327 43 O -0.08231 -0.01478 0.00302 44 O -0.00005 -0.01343 1.35999 45 O -0.00020 -0.00252 1.35933 46 O 0.00016 0.02095 1.37577 47 Ru -0.00002 0.01558 1.70402 48 Ru -0.00017 0.04215 -2.34283 49 Ru -0.00060 -0.02870 0.15448 50 Ru 0.00087 0.01377 -0.31783 51 Ru -0.00009 0.02287 0.02159 52 Ru -0.00218 0.00974 0.02967 53 Ru 0.00045 -0.00362 -0.11202 54 Ru -0.00427 -0.00940 -0.02847 55 Ru -0.00004 0.00181 1.73563 56 Ru -0.00007 -0.03532 -2.31914 57 Ru -0.00086 -0.03178 0.20927 58 Ru 0.00184 0.00586 -0.39286 59 Ru 0.00048 -0.02830 -0.02947 60 Ru -0.00298 -0.06500 -0.00362 61 Ru -0.00599 0.00559 0.09670 62 Ru 0.00004 -0.02168 1.71660 63 Ru -0.00037 -0.01839 -2.35577 64 Ru -0.00043 0.04622 0.14927 65 Ru 0.00179 -0.00726 -0.34334 66 Ru -0.00076 0.09993 0.04717 67 Ru -0.00094 0.01093 -0.01476 68 Ru 0.00183 -0.09550 0.02096 69 O 0.00937 0.05525 0.04716 70 O -0.00298 0.04987 -0.03185 71 O -0.09191 0.04312 0.02021 72 Ni 0.00108 0.04922 0.00347 73 Ni -0.00094 0.01904 0.03297 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196902 -0.014376 20.158968 ( 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 -0.003548 0.002931 23.373329 ( 0.0000, 0.0000, 0.0000) 9 O 3.195519 0.014912 22.736672 ( 0.0000, 0.0000, 0.0000) 10 O 1.237814 1.543777 21.421947 ( 0.0000, 0.0000, 0.0000) 11 O 5.155566 1.543837 21.420993 ( 0.0000, 0.0000, 0.0000) 12 O -0.009839 0.106080 25.851208 ( 0.0000, 0.0000, 0.0000) 13 O 4.410363 1.570301 24.689924 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196965 3.097561 20.150460 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002432 3.097871 23.378906 ( 0.0000, 0.0000, 0.0000) 23 O 3.196639 3.098103 22.592057 ( 0.0000, 0.0000, 0.0000) 24 O 1.247202 4.651832 21.396590 ( 0.0000, 0.0000, 0.0000) 25 O 5.144355 4.651545 21.395526 ( 0.0000, 0.0000, 0.0000) 26 O -0.006751 3.046178 25.852762 ( 0.0000, 0.0000, 0.0000) 27 O 4.403951 4.663180 24.681546 ( 0.0000, 0.0000, 0.0000) 28 O 1.985668 4.662596 24.678538 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196793 6.230391 20.162858 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002433 6.199675 23.294630 ( 0.0000, 0.0000, 0.0000) 38 O 3.195777 6.203180 22.666173 ( 0.0000, 0.0000, 0.0000) 39 O 1.251403 7.776776 21.415822 ( 0.0000, 0.0000, 0.0000) 40 O 5.140385 7.777067 21.414024 ( 0.0000, 0.0000, 0.0000) 41 O -0.004300 6.226505 25.703748 ( 0.0000, 0.0000, 0.0000) 42 O 4.414408 7.729014 24.593195 ( 0.0000, 0.0000, 0.0000) 43 O 1.974782 7.730081 24.591880 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001466 -0.009824 21.455764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196806 1.511252 21.413288 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193950 -0.058849 24.859349 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004344 1.568545 24.791550 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001364 3.103643 21.443460 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195944 4.694503 21.404246 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194213 3.123073 24.447582 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001987 6.209501 21.443153 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195812 7.768408 21.453698 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194847 6.208761 24.963552 ( 0.0000, 0.0000, 0.0000) 69 O 3.186053 6.253018 26.643370 ( 0.0000, 0.0000, 0.0000) 70 O 3.197280 -0.035464 26.555011 ( 0.0000, 0.0000, 0.0000) 71 O 1.976235 1.571243 24.695029 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003267 7.731046 24.576216 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003111 4.710214 24.576356 ( 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 15:48:12 -3.82 +inf -521.153801 3 1 +0.0102 iter: 2 15:49:10 -4.45 -3.38 -521.180908 3 1 -0.0048 iter: 3 15:50:07 -4.81 -2.83 -521.151219 3 1 +0.0050 iter: 4 15:51:05 -5.50 -3.84 -521.150686 2 1 -0.0009 iter: 5 15:52:02 -5.84 -3.92 -521.150537 2 1 +0.0247 iter: 6 15:53:00 -6.05 -4.03 -521.150430 2 1 +0.0291 Converged after 6 iterations. Dipole moment: (-56.799757, -48.868996, -0.350314) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.030958) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000189) 1 O ( 0.000000, 0.000000, 0.000213) 2 O ( 0.000000, 0.000000, 0.001079) 3 O ( 0.000000, 0.000000, 0.001079) 4 O ( 0.000000, 0.000000, 0.000127) 5 O ( 0.000000, 0.000000, -0.000332) 6 O ( 0.000000, 0.000000, 0.000049) 7 O ( 0.000000, 0.000000, 0.000048) 8 O ( 0.000000, 0.000000, 0.000778) 9 O ( 0.000000, 0.000000, 0.000889) 10 O ( 0.000000, 0.000000, 0.000086) 11 O ( 0.000000, 0.000000, 0.000089) 12 O ( 0.000000, 0.000000, 0.001870) 13 O ( 0.000000, 0.000000, 0.001109) 14 O ( 0.000000, 0.000000, 0.000593) 15 O ( 0.000000, 0.000000, 0.000107) 16 O ( 0.000000, 0.000000, 0.000556) 17 O ( 0.000000, 0.000000, 0.000556) 18 O ( 0.000000, 0.000000, 0.000107) 19 O ( 0.000000, 0.000000, 0.000027) 20 O ( 0.000000, 0.000000, 0.000017) 21 O ( 0.000000, 0.000000, 0.000016) 22 O ( 0.000000, 0.000000, -0.000325) 23 O ( 0.000000, 0.000000, 0.000969) 24 O ( 0.000000, 0.000000, 0.000007) 25 O ( 0.000000, 0.000000, 0.000007) 26 O ( 0.000000, 0.000000, -0.002643) 27 O ( 0.000000, 0.000000, 0.001180) 28 O ( 0.000000, 0.000000, 0.001219) 29 O ( 0.000000, 0.000000, -0.000125) 30 O ( 0.000000, 0.000000, 0.000202) 31 O ( 0.000000, 0.000000, 0.000118) 32 O ( 0.000000, 0.000000, 0.000118) 33 O ( 0.000000, 0.000000, 0.000121) 34 O ( 0.000000, 0.000000, -0.000256) 35 O ( 0.000000, 0.000000, 0.000014) 36 O ( 0.000000, 0.000000, 0.000014) 37 O ( 0.000000, 0.000000, -0.001137) 38 O ( 0.000000, 0.000000, 0.000374) 39 O ( 0.000000, 0.000000, 0.000166) 40 O ( 0.000000, 0.000000, 0.000169) 41 O ( 0.000000, 0.000000, -0.000460) 42 O ( 0.000000, 0.000000, 0.000391) 43 O ( 0.000000, 0.000000, 0.000391) 44 O ( 0.000000, 0.000000, -0.000253) 45 O ( 0.000000, 0.000000, 0.000239) 46 O ( 0.000000, 0.000000, -0.000583) 47 Ru ( 0.000000, 0.000000, 0.008797) 48 Ru ( 0.000000, 0.000000, -0.002000) 49 Ru ( 0.000000, 0.000000, 0.001163) 50 Ru ( 0.000000, 0.000000, -0.003770) 51 Ru ( 0.000000, 0.000000, 0.004490) 52 Ru ( 0.000000, 0.000000, -0.001639) 53 Ru ( 0.000000, 0.000000, -0.001188) 54 Ru ( 0.000000, 0.000000, 0.002382) 55 Ru ( 0.000000, 0.000000, 0.021216) 56 Ru ( 0.000000, 0.000000, 0.000375) 57 Ru ( 0.000000, 0.000000, 0.002611) 58 Ru ( 0.000000, 0.000000, -0.000390) 59 Ru ( 0.000000, 0.000000, 0.001285) 60 Ru ( 0.000000, 0.000000, -0.004070) 61 Ru ( 0.000000, 0.000000, 0.031578) 62 Ru ( 0.000000, 0.000000, -0.007783) 63 Ru ( 0.000000, 0.000000, -0.000811) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000080) 66 Ru ( 0.000000, 0.000000, 0.003378) 67 Ru ( 0.000000, 0.000000, 0.005470) 68 Ru ( 0.000000, 0.000000, -0.006020) 69 O ( 0.000000, 0.000000, -0.002820) 70 O ( 0.000000, 0.000000, -0.000856) 71 O ( 0.000000, 0.000000, 0.001088) 72 Ni ( 0.000000, 0.000000, -0.003852) 73 Ni ( 0.000000, 0.000000, -0.031754) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.373812 Potential: -545.293226 External: +0.000000 XC: -384.965635 Entropy (-ST): -0.440451 Local: +23.954845 -------------------------- Free energy: -521.370656 Extrapolated: -521.150430 Dipole-layer corrected work functions: 5.700718, 6.763540 eV Spin contamination: 0.091984 electrons Fermi level: -6.23213 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31776 0.28239 -6.31886 0.28333 0 341 -6.27986 0.24068 -6.27993 0.24077 0 342 -6.24573 0.18920 -6.24631 0.19014 0 343 -6.16061 0.06434 -6.16093 0.06468 1 340 -6.29945 0.26451 -6.29879 0.26379 1 341 -6.22976 0.16272 -6.22647 0.15724 1 342 -6.20968 0.12987 -6.20705 0.12573 1 343 -6.17441 0.07989 -6.17253 0.07764 No gap Forces in eV/Ang: 0 O -0.00044 0.03803 -0.33992 1 O 0.00003 -0.02266 0.49475 2 O -0.46210 -0.01596 -0.69417 3 O 0.46236 -0.01598 -0.69416 4 O 0.00114 -0.03308 -0.00302 5 O -0.00107 0.02403 0.53111 6 O 0.01875 -0.00674 -0.05721 7 O -0.01923 -0.00693 -0.05932 8 O -0.01279 0.11892 0.07989 9 O -0.00620 -0.00724 0.07627 10 O -0.03100 -0.00970 0.01835 11 O 0.02480 -0.01058 0.01665 12 O -0.00316 0.05949 -0.03542 13 O 0.10436 0.05825 -0.06587 14 O -0.00028 -0.01967 -0.36013 15 O -0.00003 0.03743 0.44075 16 O -0.46505 0.00765 -0.69914 17 O 0.46503 0.00780 -0.69908 18 O 0.00148 -0.00371 0.04544 19 O -0.00186 -0.10791 0.43037 20 O -0.01979 -0.01655 -0.03191 21 O 0.01929 -0.01696 -0.03410 22 O 0.00079 -0.16529 0.14807 23 O 0.00074 0.02138 0.02151 24 O 0.02366 -0.02985 -0.03300 25 O -0.03299 -0.02496 -0.03235 26 O 0.01377 -0.01349 0.00253 27 O -0.05977 0.00597 0.02130 28 O 0.05305 0.01018 0.01956 29 O -0.00013 -0.02982 -0.33573 30 O 0.00009 -0.00096 0.50976 31 O -0.45715 0.00933 -0.69824 32 O 0.45722 0.00913 -0.69821 33 O -0.00148 0.01123 0.02198 34 O -0.00297 0.02723 0.47036 35 O 0.02050 0.00825 -0.05837 36 O -0.02114 0.00879 -0.06014 37 O -0.00197 -0.05287 0.04398 38 O 0.00192 0.00437 -0.10898 39 O -0.02639 -0.01643 0.03093 40 O 0.03126 -0.01774 0.03721 41 O -0.00351 -0.02194 0.03717 42 O 0.10604 -0.00199 0.00213 43 O -0.10397 -0.01228 0.00503 44 O -0.00004 -0.01445 1.36357 45 O -0.00020 -0.00193 1.36427 46 O 0.00017 0.02143 1.37854 47 Ru -0.00003 0.01516 1.68662 48 Ru -0.00016 0.04343 -2.34093 49 Ru -0.00024 -0.03939 0.17385 50 Ru 0.00071 0.01140 -0.31188 51 Ru -0.00102 0.01123 0.02989 52 Ru 0.00132 -0.06471 0.03764 53 Ru -0.00254 0.00797 -0.06588 54 Ru 0.00267 -0.06786 -0.07517 55 Ru -0.00005 0.00192 1.71797 56 Ru -0.00005 -0.03754 -2.31830 57 Ru -0.00003 -0.02961 0.24040 58 Ru 0.00172 0.00299 -0.37939 59 Ru -0.00105 -0.00834 -0.03091 60 Ru 0.00039 0.04623 0.00272 61 Ru 0.00281 -0.00252 -0.02265 62 Ru 0.00003 -0.02129 1.69913 63 Ru -0.00037 -0.01733 -2.35526 64 Ru -0.00016 0.05462 0.14955 65 Ru 0.00179 -0.00193 -0.33801 66 Ru 0.00077 0.08494 0.04121 67 Ru 0.00140 -0.02355 -0.00847 68 Ru -0.00694 -0.06753 -0.01461 69 O 0.00633 0.12313 0.08574 70 O -0.00747 0.07528 -0.06835 71 O -0.13086 0.05995 -0.03683 72 Ni -0.00042 0.03446 0.00281 73 Ni -0.00134 0.02686 0.02068 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196824 -0.009560 20.164207 ( 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 -0.007256 0.014339 23.387831 ( 0.0000, 0.0000, 0.0000) 9 O 3.194421 0.009735 22.734442 ( 0.0000, 0.0000, 0.0000) 10 O 1.236460 1.544603 21.423073 ( 0.0000, 0.0000, 0.0000) 11 O 5.156077 1.544476 21.421843 ( 0.0000, 0.0000, 0.0000) 12 O -0.010686 0.119195 25.854161 ( 0.0000, 0.0000, 0.0000) 13 O 4.416967 1.571217 24.678021 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196831 3.091319 20.163681 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002057 3.086983 23.389481 ( 0.0000, 0.0000, 0.0000) 23 O 3.195839 3.097113 22.597851 ( 0.0000, 0.0000, 0.0000) 24 O 1.249316 4.645219 21.387229 ( 0.0000, 0.0000, 0.0000) 25 O 5.140674 4.645974 21.386192 ( 0.0000, 0.0000, 0.0000) 26 O -0.002348 3.042549 25.856934 ( 0.0000, 0.0000, 0.0000) 27 O 4.398384 4.666692 24.685002 ( 0.0000, 0.0000, 0.0000) 28 O 1.989724 4.667216 24.680785 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196454 6.220274 20.163753 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002685 6.192238 23.305491 ( 0.0000, 0.0000, 0.0000) 38 O 3.196452 6.201624 22.651175 ( 0.0000, 0.0000, 0.0000) 39 O 1.246111 7.777152 21.425526 ( 0.0000, 0.0000, 0.0000) 40 O 5.146021 7.777155 21.424865 ( 0.0000, 0.0000, 0.0000) 41 O -0.006079 6.223048 25.710543 ( 0.0000, 0.0000, 0.0000) 42 O 4.425154 7.723305 24.598491 ( 0.0000, 0.0000, 0.0000) 43 O 1.964948 7.723040 24.597822 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001735 -0.005422 21.460201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196080 1.524598 21.423458 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193978 -0.066967 24.834326 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006588 1.576589 24.790352 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001493 3.098588 21.436797 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194874 4.670579 21.407902 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191242 3.125181 24.487415 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002625 6.215377 21.451197 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195168 7.766928 21.445816 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196407 6.198146 24.977337 ( 0.0000, 0.0000, 0.0000) 69 O 3.187931 6.273579 26.657156 ( 0.0000, 0.0000, 0.0000) 70 O 3.196097 -0.014056 26.532816 ( 0.0000, 0.0000, 0.0000) 71 O 1.965726 1.573073 24.688918 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.002477 7.739055 24.584301 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003015 4.708388 24.588458 ( 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 15:55:13 -1.49 +inf -521.443205 3 1 -0.0035 iter: 2 15:56:10 -2.27 -2.34 -524.081702 4 1 +0.0185 iter: 3 15:57:07 -2.84 -1.88 -521.214672 4 1 +0.0031 iter: 4 15:58:04 -3.20 -2.58 -521.177454 2 1 +0.0007 iter: 5 15:59:02 -3.99 -2.69 -521.148032 3 1 +0.0031 iter: 6 15:59:59 -4.05 -2.83 -521.131241 3 1 +0.0048 iter: 7 16:00:56 -4.52 -3.01 -521.129006 2 1 +0.0041 iter: 8 16:01:54 -4.54 -3.08 -521.128035 2 1 -0.0010 iter: 9 16:02:51 -4.54 -3.04 -521.125889 3 1 +0.0018 iter: 10 16:03:49 -4.95 -3.11 -521.124193 2 1 -0.0017 iter: 11 16:04:46 -4.97 -3.22 -521.123679 2 1 +0.0002 iter: 12 16:05:43 -4.75 -3.23 -521.122994 2 1 +0.0028 iter: 13 16:06:41 -4.88 -3.36 -521.123869 2 1 +0.0038 iter: 14 16:07:38 -5.05 -3.28 -521.123118 2 1 +0.0012 iter: 15 16:08:37 -5.05 -3.43 -521.123030 2 1 +0.0022 iter: 16 16:09:34 -5.06 -3.50 -521.122993 2 1 -0.0006 iter: 17 16:10:32 -5.19 -3.61 -521.123289 2 1 +0.0137 iter: 18 16:11:29 -5.55 -3.51 -521.123025 2 1 +0.0142 iter: 19 16:12:27 -5.80 -3.63 -521.122988 2 1 +0.0130 iter: 20 16:13:24 -5.76 -3.64 -521.122899 2 1 +0.0123 iter: 21 16:14:22 -6.00 -3.71 -521.122885 2 1 +0.0103 iter: 22 16:15:19 -6.23 -3.68 -521.122838 2 1 +0.0089 iter: 23 16:16:17 -6.35 -3.69 -521.122718 2 1 +0.0122 iter: 24 16:17:15 -6.23 -3.77 -521.122632 2 1 +0.0130 iter: 25 16:18:12 -6.13 -3.77 -521.122514 2 1 +0.0123 iter: 26 16:19:10 -6.17 -3.84 -521.122462 2 1 +0.0120 iter: 27 16:20:07 -6.19 -3.78 -521.122320 2 1 +0.0131 iter: 28 16:21:05 -6.03 -3.91 -521.122209 2 1 +0.0136 iter: 29 16:22:02 -5.90 -3.91 -521.122096 2 1 +0.0148 iter: 30 16:23:00 -5.96 -4.02 -521.122065 2 1 +0.0162 iter: 31 16:23:58 -6.10 -3.91 -521.121978 2 1 +0.0139 iter: 32 16:24:55 -6.25 -4.04 -521.121946 2 1 +0.0140 Converged after 32 iterations. Dipole moment: (-56.579886, -51.717103, -0.347748) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013685) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000303) 1 O ( 0.000000, 0.000000, 0.000212) 2 O ( 0.000000, 0.000000, 0.000742) 3 O ( 0.000000, 0.000000, 0.000742) 4 O ( 0.000000, 0.000000, 0.000060) 5 O ( 0.000000, 0.000000, -0.000393) 6 O ( 0.000000, 0.000000, 0.000043) 7 O ( 0.000000, 0.000000, 0.000044) 8 O ( 0.000000, 0.000000, 0.001042) 9 O ( 0.000000, 0.000000, 0.001014) 10 O ( 0.000000, 0.000000, 0.000070) 11 O ( 0.000000, 0.000000, 0.000071) 12 O ( 0.000000, 0.000000, -0.000367) 13 O ( 0.000000, 0.000000, 0.001030) 14 O ( 0.000000, 0.000000, 0.000458) 15 O ( 0.000000, 0.000000, 0.000158) 16 O ( 0.000000, 0.000000, 0.000535) 17 O ( 0.000000, 0.000000, 0.000535) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000109) 20 O ( 0.000000, 0.000000, 0.000023) 21 O ( 0.000000, 0.000000, 0.000024) 22 O ( 0.000000, 0.000000, 0.000179) 23 O ( 0.000000, 0.000000, 0.000654) 24 O ( 0.000000, 0.000000, 0.000031) 25 O ( 0.000000, 0.000000, 0.000029) 26 O ( 0.000000, 0.000000, -0.002706) 27 O ( 0.000000, 0.000000, 0.000802) 28 O ( 0.000000, 0.000000, 0.000867) 29 O ( 0.000000, 0.000000, 0.000223) 30 O ( 0.000000, 0.000000, 0.000166) 31 O ( 0.000000, 0.000000, 0.000337) 32 O ( 0.000000, 0.000000, 0.000338) 33 O ( 0.000000, 0.000000, 0.000087) 34 O ( 0.000000, 0.000000, -0.000281) 35 O ( 0.000000, 0.000000, 0.000035) 36 O ( 0.000000, 0.000000, 0.000034) 37 O ( 0.000000, 0.000000, -0.001190) 38 O ( 0.000000, 0.000000, 0.000412) 39 O ( 0.000000, 0.000000, 0.000146) 40 O ( 0.000000, 0.000000, 0.000148) 41 O ( 0.000000, 0.000000, 0.000627) 42 O ( 0.000000, 0.000000, 0.000239) 43 O ( 0.000000, 0.000000, 0.000237) 44 O ( 0.000000, 0.000000, -0.000177) 45 O ( 0.000000, 0.000000, 0.000075) 46 O ( 0.000000, 0.000000, -0.000169) 47 Ru ( 0.000000, 0.000000, 0.007514) 48 Ru ( 0.000000, 0.000000, -0.001253) 49 Ru ( 0.000000, 0.000000, 0.001160) 50 Ru ( 0.000000, 0.000000, -0.002877) 51 Ru ( 0.000000, 0.000000, 0.005718) 52 Ru ( 0.000000, 0.000000, -0.000648) 53 Ru ( 0.000000, 0.000000, -0.002997) 54 Ru ( 0.000000, 0.000000, 0.000452) 55 Ru ( 0.000000, 0.000000, 0.012640) 56 Ru ( 0.000000, 0.000000, 0.000438) 57 Ru ( 0.000000, 0.000000, 0.001336) 58 Ru ( 0.000000, 0.000000, -0.000726) 59 Ru ( 0.000000, 0.000000, 0.002103) 60 Ru ( 0.000000, 0.000000, -0.001837) 61 Ru ( 0.000000, 0.000000, 0.026733) 62 Ru ( 0.000000, 0.000000, 0.001045) 63 Ru ( 0.000000, 0.000000, -0.000614) 64 Ru ( 0.000000, 0.000000, 0.000412) 65 Ru ( 0.000000, 0.000000, -0.000574) 66 Ru ( 0.000000, 0.000000, 0.004222) 67 Ru ( 0.000000, 0.000000, 0.003002) 68 Ru ( 0.000000, 0.000000, -0.005292) 69 O ( 0.000000, 0.000000, -0.002428) 70 O ( 0.000000, 0.000000, -0.001991) 71 O ( 0.000000, 0.000000, 0.001023) 72 Ni ( 0.000000, 0.000000, -0.009996) 73 Ni ( 0.000000, 0.000000, -0.034202) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +383.494710 Potential: -543.683369 External: +0.000000 XC: -384.722222 Entropy (-ST): -0.437209 Local: +24.007540 -------------------------- Free energy: -521.340550 Extrapolated: -521.121946 Dipole-layer corrected work functions: 5.700354, 6.755392 eV Spin contamination: 0.088993 electrons Fermi level: -6.22787 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30673 0.27627 -6.30929 0.27865 0 341 -6.27430 0.23893 -6.27530 0.24027 0 342 -6.23960 0.18612 -6.24013 0.18699 0 343 -6.15504 0.06299 -6.15592 0.06390 1 340 -6.29660 0.26603 -6.29579 0.26516 1 341 -6.22538 0.16251 -6.22293 0.15844 1 342 -6.21029 0.13766 -6.20799 0.13396 1 343 -6.16559 0.07448 -6.16418 0.07286 No gap Forces in eV/Ang: 0 O -0.00052 0.03844 -0.34282 1 O -0.00004 -0.03336 0.49080 2 O -0.46342 -0.01520 -0.68786 3 O 0.46388 -0.01524 -0.68792 4 O -0.00248 0.04663 -0.06896 5 O 0.00031 0.02111 0.57979 6 O 0.01776 -0.00490 -0.06748 7 O -0.01872 -0.00526 -0.06898 8 O 0.06003 -0.01745 -0.23409 9 O 0.00094 0.08738 0.05840 10 O 0.02501 0.00088 0.02229 11 O -0.02818 0.00588 0.02306 12 O 0.00371 -0.05911 -0.01357 13 O -0.01182 0.03195 0.06985 14 O 0.00003 -0.01758 -0.36520 15 O -0.00013 0.03975 0.46892 16 O -0.46578 0.00648 -0.69337 17 O 0.46570 0.00666 -0.69322 18 O -0.00355 -0.00641 -0.26684 19 O -0.00135 -0.13143 0.39383 20 O -0.02749 -0.02480 -0.03442 21 O 0.02665 -0.02562 -0.03618 22 O -0.00116 0.06724 -0.21617 23 O -0.00455 0.01002 0.59151 24 O -0.07131 0.07089 0.10532 25 O 0.08836 0.05934 0.11425 26 O -0.01325 0.20033 0.09286 27 O 0.09050 -0.02807 0.09503 28 O -0.07586 -0.00166 0.12602 29 O -0.00015 -0.02893 -0.33403 30 O 0.00017 0.00463 0.49612 31 O -0.45887 0.01044 -0.69416 32 O 0.45921 0.01014 -0.69408 33 O -0.00123 -0.03418 0.01981 34 O -0.00456 0.05880 0.52753 35 O 0.00880 0.00663 -0.06024 36 O -0.00962 0.00779 -0.06192 37 O -0.00873 0.07382 -0.07833 38 O -0.00303 -0.07675 0.09433 39 O 0.07738 0.03363 -0.07094 40 O -0.09429 0.03816 -0.07425 41 O 0.01366 0.07410 0.02664 42 O -0.14974 -0.01584 -0.01018 43 O 0.14972 0.00046 -0.01535 44 O -0.00012 -0.01117 1.35738 45 O -0.00028 -0.00277 1.35371 46 O 0.00021 0.02101 1.37659 47 Ru -0.00013 0.01350 1.69828 48 Ru -0.00019 0.05053 -2.34286 49 Ru -0.00039 -0.00741 0.20966 50 Ru 0.00094 -0.00782 -0.31163 51 Ru -0.00831 -0.05002 0.09605 52 Ru 0.00743 -0.40083 -0.05832 53 Ru -0.01184 -0.02867 -0.00953 54 Ru 0.01765 -0.26254 -0.10251 55 Ru -0.00008 0.00062 1.73132 56 Ru -0.00010 -0.04048 -2.31737 57 Ru 0.00030 -0.04308 0.24052 58 Ru 0.00213 0.04045 -0.37467 59 Ru -0.01225 0.10989 0.07927 60 Ru 0.00831 0.57452 -0.09321 61 Ru 0.01118 -0.20765 -0.63327 62 Ru 0.00002 -0.01944 1.71030 63 Ru -0.00065 -0.01943 -2.34338 64 Ru -0.00065 0.02257 0.17998 65 Ru 0.00271 -0.02573 -0.32213 66 Ru 0.00220 -0.14692 0.02325 67 Ru 0.01267 -0.17256 0.05127 68 Ru -0.03356 0.16425 -0.01073 69 O 0.00739 -0.05155 -0.00067 70 O 0.00118 -0.03970 -0.11128 71 O 0.03163 0.02315 0.04395 72 Ni -0.01365 -0.09945 -0.00077 73 Ni -0.00730 -0.01150 -0.05046 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196866 -0.011882 20.160919 ( 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 -0.004551 0.007013 23.377142 ( 0.0000, 0.0000, 0.0000) 9 O 3.195095 0.013386 22.737278 ( 0.0000, 0.0000, 0.0000) 10 O 1.237167 1.544226 21.422777 ( 0.0000, 0.0000, 0.0000) 11 O 5.155910 1.544235 21.421758 ( 0.0000, 0.0000, 0.0000) 12 O -0.010144 0.109503 25.851248 ( 0.0000, 0.0000, 0.0000) 13 O 4.412822 1.571175 24.686853 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196873 3.095345 20.155306 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002254 3.093537 23.382019 ( 0.0000, 0.0000, 0.0000) 23 O 3.196314 3.097796 22.595081 ( 0.0000, 0.0000, 0.0000) 24 O 1.247882 4.649733 21.394362 ( 0.0000, 0.0000, 0.0000) 25 O 5.143198 4.649784 21.393376 ( 0.0000, 0.0000, 0.0000) 26 O -0.005413 3.045762 25.853444 ( 0.0000, 0.0000, 0.0000) 27 O 4.402110 4.664555 24.683173 ( 0.0000, 0.0000, 0.0000) 28 O 1.986967 4.664370 24.679902 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196657 6.226462 20.163155 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002603 6.197258 23.298143 ( 0.0000, 0.0000, 0.0000) 38 O 3.196022 6.202936 22.661579 ( 0.0000, 0.0000, 0.0000) 39 O 1.249953 7.776955 21.418617 ( 0.0000, 0.0000, 0.0000) 40 O 5.141979 7.777162 21.417260 ( 0.0000, 0.0000, 0.0000) 41 O -0.004796 6.225436 25.706386 ( 0.0000, 0.0000, 0.0000) 42 O 4.418049 7.727253 24.594575 ( 0.0000, 0.0000, 0.0000) 43 O 1.971361 7.727935 24.593364 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001567 -0.008593 21.457182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196631 1.513671 21.417370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193842 -0.061818 24.851569 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004952 1.569212 24.790145 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001438 3.102605 21.441064 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195653 4.689882 21.405870 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193335 3.123308 24.456284 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002155 6.211197 21.446124 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195688 7.766947 21.451117 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195108 6.206342 24.966959 ( 0.0000, 0.0000, 0.0000) 69 O 3.186706 6.259307 26.647673 ( 0.0000, 0.0000, 0.0000) 70 O 3.196900 -0.028622 26.547010 ( 0.0000, 0.0000, 0.0000) 71 O 1.972446 1.572521 24.693898 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003075 7.733268 24.578637 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003113 4.709979 24.579697 ( 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 16:27:08 -1.75 +inf -522.212616 3 1 +0.0004 iter: 2 16:28:06 -2.01 -2.07 -540.050166 3 1 -0.0112 iter: 3 16:29:03 -2.35 -1.46 -521.244134 4 1 +0.0026 iter: 4 16:30:01 -3.33 -2.64 -521.188085 3 1 +0.0035 iter: 5 16:30:59 -3.81 -2.88 -521.173453 3 1 +0.0022 iter: 6 16:31:56 -4.07 -2.95 -521.162217 2 1 -0.0030 iter: 7 16:32:53 -4.33 -3.13 -521.162871 2 1 -0.0080 iter: 8 16:33:51 -4.74 -3.06 -521.161738 2 1 -0.0108 iter: 9 16:34:48 -4.84 -3.07 -521.157036 2 1 -0.0119 iter: 10 16:35:46 -4.95 -3.27 -521.156110 2 1 -0.0201 iter: 11 16:36:44 -5.10 -3.31 -521.155711 2 1 +0.0047 iter: 12 16:37:41 -5.49 -3.32 -521.155761 2 1 +0.0086 iter: 13 16:38:38 -5.42 -3.30 -521.154927 2 1 +0.0053 iter: 14 16:39:36 -5.10 -3.42 -521.154598 2 1 +0.0033 iter: 15 16:40:33 -5.11 -3.53 -521.154538 2 1 +0.0075 iter: 16 16:41:31 -5.31 -3.56 -521.155623 2 1 +0.0091 iter: 17 16:42:29 -5.51 -3.39 -521.154348 2 1 +0.0057 iter: 18 16:43:27 -5.51 -3.70 -521.154320 2 1 +0.0031 iter: 19 16:44:24 -5.44 -3.72 -521.154259 2 1 +0.0093 iter: 20 16:45:21 -5.85 -3.81 -521.154369 2 1 +0.0103 iter: 21 16:46:19 -6.08 -3.69 -521.154272 2 1 +0.0072 iter: 22 16:47:17 -6.20 -3.80 -521.154190 2 1 +0.0053 iter: 23 16:48:15 -6.25 -3.87 -521.154183 2 1 +0.0079 iter: 24 16:49:13 -6.54 -3.86 -521.154146 2 1 +0.0080 iter: 25 16:50:10 -6.83 -3.90 -521.154121 2 1 +0.0070 iter: 26 16:51:07 -6.62 -3.95 -521.154100 2 1 +0.0065 iter: 27 16:52:05 -6.33 -4.01 -521.154102 2 1 +0.0055 Converged after 27 iterations. Dipole moment: (-56.739458, -49.886849, -0.351326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.006329) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000243) 1 O ( 0.000000, 0.000000, 0.000155) 2 O ( 0.000000, 0.000000, 0.000482) 3 O ( 0.000000, 0.000000, 0.000482) 4 O ( 0.000000, 0.000000, 0.000079) 5 O ( 0.000000, 0.000000, -0.000323) 6 O ( 0.000000, 0.000000, 0.000043) 7 O ( 0.000000, 0.000000, 0.000043) 8 O ( 0.000000, 0.000000, 0.000953) 9 O ( 0.000000, 0.000000, 0.000785) 10 O ( 0.000000, 0.000000, 0.000072) 11 O ( 0.000000, 0.000000, 0.000073) 12 O ( 0.000000, 0.000000, -0.000378) 13 O ( 0.000000, 0.000000, 0.000791) 14 O ( 0.000000, 0.000000, 0.000298) 15 O ( 0.000000, 0.000000, 0.000124) 16 O ( 0.000000, 0.000000, 0.000422) 17 O ( 0.000000, 0.000000, 0.000422) 18 O ( 0.000000, 0.000000, 0.000022) 19 O ( 0.000000, 0.000000, -0.000121) 20 O ( 0.000000, 0.000000, 0.000023) 21 O ( 0.000000, 0.000000, 0.000023) 22 O ( 0.000000, 0.000000, 0.000349) 23 O ( 0.000000, 0.000000, 0.000678) 24 O ( 0.000000, 0.000000, 0.000048) 25 O ( 0.000000, 0.000000, 0.000049) 26 O ( 0.000000, 0.000000, -0.003179) 27 O ( 0.000000, 0.000000, 0.000610) 28 O ( 0.000000, 0.000000, 0.000642) 29 O ( 0.000000, 0.000000, 0.000263) 30 O ( 0.000000, 0.000000, 0.000109) 31 O ( 0.000000, 0.000000, 0.000324) 32 O ( 0.000000, 0.000000, 0.000325) 33 O ( 0.000000, 0.000000, 0.000087) 34 O ( 0.000000, 0.000000, -0.000227) 35 O ( 0.000000, 0.000000, 0.000039) 36 O ( 0.000000, 0.000000, 0.000038) 37 O ( 0.000000, 0.000000, -0.001219) 38 O ( 0.000000, 0.000000, 0.000308) 39 O ( 0.000000, 0.000000, 0.000131) 40 O ( 0.000000, 0.000000, 0.000133) 41 O ( 0.000000, 0.000000, 0.000320) 42 O ( 0.000000, 0.000000, -0.000035) 43 O ( 0.000000, 0.000000, -0.000034) 44 O ( 0.000000, 0.000000, -0.000150) 45 O ( 0.000000, 0.000000, -0.000041) 46 O ( 0.000000, 0.000000, -0.000114) 47 Ru ( 0.000000, 0.000000, 0.005503) 48 Ru ( 0.000000, 0.000000, -0.001031) 49 Ru ( 0.000000, 0.000000, 0.001119) 50 Ru ( 0.000000, 0.000000, -0.002333) 51 Ru ( 0.000000, 0.000000, 0.004905) 52 Ru ( 0.000000, 0.000000, -0.000756) 53 Ru ( 0.000000, 0.000000, -0.002419) 54 Ru ( 0.000000, 0.000000, -0.000926) 55 Ru ( 0.000000, 0.000000, 0.007735) 56 Ru ( 0.000000, 0.000000, 0.000100) 57 Ru ( 0.000000, 0.000000, 0.001274) 58 Ru ( 0.000000, 0.000000, -0.000619) 59 Ru ( 0.000000, 0.000000, 0.003038) 60 Ru ( 0.000000, 0.000000, -0.001796) 61 Ru ( 0.000000, 0.000000, 0.021425) 62 Ru ( 0.000000, 0.000000, 0.003105) 63 Ru ( 0.000000, 0.000000, -0.000573) 64 Ru ( 0.000000, 0.000000, 0.000297) 65 Ru ( 0.000000, 0.000000, -0.000735) 66 Ru ( 0.000000, 0.000000, 0.003983) 67 Ru ( 0.000000, 0.000000, 0.002846) 68 Ru ( 0.000000, 0.000000, -0.003650) 69 O ( 0.000000, 0.000000, -0.001352) 70 O ( 0.000000, 0.000000, -0.001336) 71 O ( 0.000000, 0.000000, 0.000779) 72 Ni ( 0.000000, 0.000000, -0.014058) 73 Ni ( 0.000000, 0.000000, -0.025232) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.691336 Potential: -544.689797 External: +0.000000 XC: -384.902024 Entropy (-ST): -0.439417 Local: +23.966092 -------------------------- Free energy: -521.373811 Extrapolated: -521.154102 Dipole-layer corrected work functions: 5.699129, 6.765022 eV Spin contamination: 0.076788 electrons Fermi level: -6.23208 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31456 0.27961 -6.31809 0.28272 0 341 -6.27896 0.23954 -6.28006 0.24102 0 342 -6.24469 0.18758 -6.24524 0.18849 0 343 -6.15979 0.06356 -6.16080 0.06460 1 340 -6.29969 0.26483 -6.29948 0.26461 1 341 -6.22924 0.16195 -6.22728 0.15869 1 342 -6.21109 0.13220 -6.20907 0.12898 1 343 -6.17248 0.07764 -6.17144 0.07641 No gap Forces in eV/Ang: 0 O -0.00052 0.04195 -0.34040 1 O 0.00002 -0.02531 0.49115 2 O -0.46452 -0.01619 -0.68970 3 O 0.46486 -0.01621 -0.68972 4 O 0.00029 -0.05295 -0.02253 5 O -0.00110 0.02313 0.54398 6 O 0.01646 -0.00726 -0.06335 7 O -0.01704 -0.00746 -0.06547 8 O 0.00305 0.07245 0.04671 9 O -0.00532 -0.01010 0.11378 10 O -0.02139 0.00287 0.02077 11 O 0.01781 0.00222 0.01898 12 O -0.00140 -0.02018 -0.02687 13 O 0.07483 0.05324 -0.06237 14 O -0.00026 -0.02023 -0.36365 15 O -0.00003 0.03786 0.45810 16 O -0.46708 0.00774 -0.69471 17 O 0.46702 0.00789 -0.69464 18 O 0.00011 0.01087 0.09492 19 O -0.00219 -0.11244 0.43329 20 O -0.02180 -0.01690 -0.03280 21 O 0.02118 -0.01738 -0.03498 22 O 0.00368 -0.14035 0.08859 23 O -0.00123 0.02535 -0.07279 24 O 0.01881 -0.02900 -0.00635 25 O -0.02392 -0.02519 -0.00447 26 O 0.00819 -0.01006 -0.02389 27 O -0.06195 -0.00051 0.03756 28 O 0.05281 -0.00413 0.04000 29 O -0.00012 -0.03196 -0.33284 30 O 0.00012 0.00057 0.50165 31 O -0.45883 0.00966 -0.69441 32 O 0.45896 0.00944 -0.69437 33 O -0.00181 0.03655 -0.02311 34 O -0.00331 0.03610 0.47542 35 O 0.01828 0.00705 -0.05623 36 O -0.01897 0.00768 -0.05800 37 O -0.00361 -0.04173 0.03404 38 O 0.00253 0.01591 -0.04086 39 O -0.01224 -0.01621 0.01950 40 O 0.02003 -0.01742 0.02581 41 O -0.00064 -0.02228 0.04742 42 O 0.08380 0.01262 -0.00307 43 O -0.08841 0.00809 -0.00478 44 O 0.00001 -0.01164 1.36630 45 O -0.00018 -0.00286 1.36696 46 O 0.00014 0.02002 1.38266 47 Ru -0.00006 0.01522 1.69850 48 Ru -0.00024 0.04259 -2.33699 49 Ru -0.00038 -0.02782 0.17983 50 Ru 0.00087 0.00002 -0.31593 51 Ru -0.00266 -0.00057 0.02797 52 Ru 0.00129 -0.06045 -0.02217 53 Ru -0.00069 0.02325 -0.07486 54 Ru 0.00799 -0.03311 -0.06303 55 Ru -0.00003 0.00142 1.73159 56 Ru -0.00007 -0.03412 -2.31334 57 Ru -0.00017 -0.03476 0.22556 58 Ru 0.00199 0.02298 -0.37664 59 Ru -0.00058 0.00115 -0.01021 60 Ru 0.00279 0.05567 -0.04457 61 Ru 0.00261 -0.02447 -0.07798 62 Ru 0.00003 -0.02110 1.71091 63 Ru -0.00049 -0.01932 -2.34805 64 Ru -0.00058 0.04391 0.15443 65 Ru 0.00214 -0.01150 -0.33445 66 Ru 0.00030 0.03207 0.01637 67 Ru 0.00156 -0.02798 0.03694 68 Ru -0.00768 -0.04534 0.02992 69 O -0.00566 0.09468 0.03890 70 O -0.00347 0.04392 -0.03893 71 O -0.08398 0.05854 -0.03834 72 Ni -0.00424 0.00920 0.01134 73 Ni -0.00187 0.00079 0.00883 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196812 -0.010815 20.161783 ( 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 -0.004679 0.008020 23.378112 ( 0.0000, 0.0000, 0.0000) 9 O 3.194892 0.012930 22.739194 ( 0.0000, 0.0000, 0.0000) 10 O 1.236543 1.544636 21.423567 ( 0.0000, 0.0000, 0.0000) 11 O 5.156450 1.544632 21.422543 ( 0.0000, 0.0000, 0.0000) 12 O -0.010430 0.108822 25.850373 ( 0.0000, 0.0000, 0.0000) 13 O 4.413650 1.572219 24.686994 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196761 3.094524 20.158410 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002093 3.091594 23.383186 ( 0.0000, 0.0000, 0.0000) 23 O 3.196115 3.097556 22.590589 ( 0.0000, 0.0000, 0.0000) 24 O 1.248154 4.649080 21.394464 ( 0.0000, 0.0000, 0.0000) 25 O 5.142815 4.649242 21.393563 ( 0.0000, 0.0000, 0.0000) 26 O -0.005194 3.045618 25.852503 ( 0.0000, 0.0000, 0.0000) 27 O 4.401014 4.664234 24.685491 ( 0.0000, 0.0000, 0.0000) 28 O 1.987772 4.664055 24.682212 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196578 6.225139 20.162453 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002709 6.196430 23.299716 ( 0.0000, 0.0000, 0.0000) 38 O 3.196142 6.203383 22.662168 ( 0.0000, 0.0000, 0.0000) 39 O 1.249918 7.777019 21.418995 ( 0.0000, 0.0000, 0.0000) 40 O 5.142145 7.777199 21.417862 ( 0.0000, 0.0000, 0.0000) 41 O -0.004882 6.225233 25.707532 ( 0.0000, 0.0000, 0.0000) 42 O 4.419763 7.726800 24.594847 ( 0.0000, 0.0000, 0.0000) 43 O 1.969498 7.727471 24.593489 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001607 -0.008315 21.457794 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196575 1.513588 21.417876 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193779 -0.062848 24.848694 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005077 1.569571 24.790385 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001445 3.102331 21.440293 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195578 4.689337 21.405440 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193049 3.123245 24.454486 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002204 6.211910 21.447179 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195659 7.766279 21.450904 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195147 6.205341 24.968582 ( 0.0000, 0.0000, 0.0000) 69 O 3.186958 6.261180 26.648845 ( 0.0000, 0.0000, 0.0000) 70 O 3.196827 -0.026816 26.544901 ( 0.0000, 0.0000, 0.0000) 71 O 1.971412 1.573944 24.694665 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003060 7.733932 24.579253 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003113 4.710288 24.580463 ( 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 16:54:18 -3.40 +inf -521.432301 3 1 -0.0166 iter: 2 16:55:15 -2.80 -2.35 -525.830122 3 1 +0.0162 iter: 3 16:56:12 -3.17 -1.78 -521.399921 4 1 -0.0160 iter: 4 16:57:10 -3.27 -2.41 -521.158730 3 1 -0.0119 iter: 5 16:58:07 -4.12 -3.37 -521.156574 2 1 -0.0119 iter: 6 16:59:05 -4.62 -3.49 -521.155079 3 1 -0.0132 iter: 7 17:00:02 -5.05 -3.75 -521.154439 2 1 -0.0134 iter: 8 17:01:00 -5.92 -3.76 -521.154807 2 1 -0.0137 iter: 9 17:01:57 -5.80 -3.65 -521.154242 2 1 -0.0160 iter: 10 17:02:54 -5.94 -3.84 -521.154062 2 1 -0.0081 iter: 11 17:03:52 -6.17 -4.03 -521.154063 2 1 -0.0020 Converged after 11 iterations. Dipole moment: (-56.717676, -50.116752, -0.351967) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003497) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000225) 1 O ( 0.000000, 0.000000, 0.000133) 2 O ( 0.000000, 0.000000, 0.000441) 3 O ( 0.000000, 0.000000, 0.000441) 4 O ( 0.000000, 0.000000, 0.000060) 5 O ( 0.000000, 0.000000, -0.000283) 6 O ( 0.000000, 0.000000, 0.000045) 7 O ( 0.000000, 0.000000, 0.000045) 8 O ( 0.000000, 0.000000, 0.000799) 9 O ( 0.000000, 0.000000, 0.000739) 10 O ( 0.000000, 0.000000, 0.000065) 11 O ( 0.000000, 0.000000, 0.000066) 12 O ( 0.000000, 0.000000, -0.000804) 13 O ( 0.000000, 0.000000, 0.000720) 14 O ( 0.000000, 0.000000, 0.000267) 15 O ( 0.000000, 0.000000, 0.000104) 16 O ( 0.000000, 0.000000, 0.000392) 17 O ( 0.000000, 0.000000, 0.000392) 18 O ( 0.000000, 0.000000, 0.000039) 19 O ( 0.000000, 0.000000, -0.000105) 20 O ( 0.000000, 0.000000, 0.000031) 21 O ( 0.000000, 0.000000, 0.000031) 22 O ( 0.000000, 0.000000, 0.000230) 23 O ( 0.000000, 0.000000, 0.000567) 24 O ( 0.000000, 0.000000, 0.000025) 25 O ( 0.000000, 0.000000, 0.000026) 26 O ( 0.000000, 0.000000, -0.002735) 27 O ( 0.000000, 0.000000, 0.000536) 28 O ( 0.000000, 0.000000, 0.000564) 29 O ( 0.000000, 0.000000, 0.000240) 30 O ( 0.000000, 0.000000, 0.000102) 31 O ( 0.000000, 0.000000, 0.000294) 32 O ( 0.000000, 0.000000, 0.000295) 33 O ( 0.000000, 0.000000, 0.000069) 34 O ( 0.000000, 0.000000, -0.000220) 35 O ( 0.000000, 0.000000, 0.000040) 36 O ( 0.000000, 0.000000, 0.000040) 37 O ( 0.000000, 0.000000, -0.001427) 38 O ( 0.000000, 0.000000, 0.000273) 39 O ( 0.000000, 0.000000, 0.000138) 40 O ( 0.000000, 0.000000, 0.000139) 41 O ( 0.000000, 0.000000, 0.000087) 42 O ( 0.000000, 0.000000, 0.000035) 43 O ( 0.000000, 0.000000, 0.000035) 44 O ( 0.000000, 0.000000, -0.000169) 45 O ( 0.000000, 0.000000, -0.000023) 46 O ( 0.000000, 0.000000, -0.000093) 47 Ru ( 0.000000, 0.000000, 0.005078) 48 Ru ( 0.000000, 0.000000, -0.001078) 49 Ru ( 0.000000, 0.000000, 0.001029) 50 Ru ( 0.000000, 0.000000, -0.002202) 51 Ru ( 0.000000, 0.000000, 0.005509) 52 Ru ( 0.000000, 0.000000, -0.001142) 53 Ru ( 0.000000, 0.000000, -0.002565) 54 Ru ( 0.000000, 0.000000, -0.001696) 55 Ru ( 0.000000, 0.000000, 0.007170) 56 Ru ( 0.000000, 0.000000, 0.000299) 57 Ru ( 0.000000, 0.000000, 0.001312) 58 Ru ( 0.000000, 0.000000, -0.000620) 59 Ru ( 0.000000, 0.000000, 0.002686) 60 Ru ( 0.000000, 0.000000, -0.002058) 61 Ru ( 0.000000, 0.000000, 0.020297) 62 Ru ( 0.000000, 0.000000, 0.002873) 63 Ru ( 0.000000, 0.000000, -0.000872) 64 Ru ( 0.000000, 0.000000, 0.000392) 65 Ru ( 0.000000, 0.000000, -0.000761) 66 Ru ( 0.000000, 0.000000, 0.004101) 67 Ru ( 0.000000, 0.000000, 0.002171) 68 Ru ( 0.000000, 0.000000, -0.004068) 69 O ( 0.000000, 0.000000, -0.001719) 70 O ( 0.000000, 0.000000, -0.001501) 71 O ( 0.000000, 0.000000, 0.000713) 72 Ni ( 0.000000, 0.000000, -0.013628) 73 Ni ( 0.000000, 0.000000, -0.028474) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.772494 Potential: -544.773871 External: +0.000000 XC: -384.900513 Entropy (-ST): -0.438714 Local: +23.967184 -------------------------- Free energy: -521.373420 Extrapolated: -521.154063 Dipole-layer corrected work functions: 5.700307, 6.768146 eV Spin contamination: 0.077851 electrons Fermi level: -6.23423 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31606 0.27903 -6.31979 0.28233 0 341 -6.28078 0.23910 -6.28235 0.24121 0 342 -6.24692 0.18771 -6.24762 0.18886 0 343 -6.16176 0.06337 -6.16281 0.06446 1 340 -6.30193 0.26493 -6.30191 0.26490 1 341 -6.23160 0.16229 -6.23001 0.15965 1 342 -6.21322 0.13216 -6.21163 0.12964 1 343 -6.17396 0.07685 -6.17321 0.07595 No gap Forces in eV/Ang: 0 O -0.00062 0.03956 -0.34413 1 O 0.00012 -0.02332 0.49366 2 O -0.46495 -0.01608 -0.69293 3 O 0.46531 -0.01612 -0.69295 4 O 0.00003 0.02342 -0.00784 5 O -0.00120 0.02083 0.54906 6 O 0.01322 -0.00512 -0.05575 7 O -0.01380 -0.00529 -0.05787 8 O 0.01966 0.05466 -0.04501 9 O -0.00567 0.04102 0.16331 10 O -0.01913 -0.01593 0.02959 11 O 0.01335 -0.01320 0.02617 12 O -0.00607 -0.07700 -0.05582 13 O 0.04327 0.09194 0.00745 14 O -0.00013 -0.01770 -0.36206 15 O 0.00006 0.03760 0.45551 16 O -0.46757 0.00763 -0.69749 17 O 0.46753 0.00774 -0.69741 18 O -0.00130 -0.01240 -0.03847 19 O -0.00238 -0.11571 0.40808 20 O -0.02574 -0.02199 -0.03268 21 O 0.02529 -0.02257 -0.03488 22 O 0.00268 -0.09179 -0.01648 23 O -0.00222 0.01713 0.12699 24 O -0.02329 0.01472 0.05104 25 O 0.02109 0.01039 0.05490 26 O -0.00459 0.02851 -0.02190 27 O -0.01533 -0.01533 0.05685 28 O 0.01188 -0.00596 0.06552 29 O -0.00020 -0.03094 -0.33823 30 O 0.00023 -0.00223 0.50343 31 O -0.45890 0.00979 -0.69705 32 O 0.45907 0.00959 -0.69702 33 O -0.00160 -0.01960 -0.00577 34 O -0.00394 0.04108 0.49089 35 O 0.01718 0.00852 -0.05509 36 O -0.01770 0.00923 -0.05724 37 O -0.00439 -0.04086 0.07339 38 O 0.00109 0.01319 0.02912 39 O 0.02616 0.00464 -0.01546 40 O -0.02387 0.00698 -0.01213 41 O -0.00109 0.00647 0.03901 42 O 0.01161 -0.02014 0.00408 43 O -0.01898 -0.01249 -0.00336 44 O 0.00003 -0.00995 1.37019 45 O -0.00017 -0.00350 1.36880 46 O 0.00025 0.01934 1.38727 47 Ru -0.00005 0.01416 1.68687 48 Ru -0.00039 0.04277 -2.34075 49 Ru -0.00054 -0.01611 0.19242 50 Ru 0.00090 0.00376 -0.31296 51 Ru 0.00144 -0.00870 0.03958 52 Ru 0.00018 -0.14425 -0.02663 53 Ru -0.00354 0.01818 -0.03314 54 Ru 0.00144 -0.03998 -0.01011 55 Ru -0.00004 0.00217 1.71877 56 Ru -0.00013 -0.03332 -2.31722 57 Ru -0.00066 -0.03955 0.26651 58 Ru 0.00193 0.01985 -0.38235 59 Ru -0.00557 0.03669 0.08340 60 Ru 0.00159 0.11524 -0.02864 61 Ru 0.01142 -0.06899 -0.08309 62 Ru 0.00002 -0.02087 1.69974 63 Ru -0.00060 -0.02000 -2.35276 64 Ru -0.00078 0.03738 0.15019 65 Ru 0.00208 -0.01164 -0.32878 66 Ru 0.00387 -0.04821 0.01579 67 Ru 0.00276 -0.00053 0.01484 68 Ru -0.01117 0.02491 0.02233 69 O -0.00651 0.05568 0.02994 70 O 0.00047 0.01996 -0.03947 71 O -0.03987 0.08197 0.01554 72 Ni -0.00443 -0.02281 0.01862 73 Ni -0.00610 -0.00471 0.01346 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO 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 3.196658 -0.006784 20.164135 ( 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 -0.004263 0.010249 23.377979 ( 0.0000, 0.0000, 0.0000) 9 O 3.194287 0.012947 22.748785 ( 0.0000, 0.0000, 0.0000) 10 O 1.234367 1.545518 21.426529 ( 0.0000, 0.0000, 0.0000) 11 O 5.158386 1.545551 21.425485 ( 0.0000, 0.0000, 0.0000) 12 O -0.011354 0.103112 25.846048 ( 0.0000, 0.0000, 0.0000) 13 O 4.415506 1.577050 24.689851 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196387 3.092392 20.166018 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001574 3.085755 23.384529 ( 0.0000, 0.0000, 0.0000) 23 O 3.195551 3.097097 22.577168 ( 0.0000, 0.0000, 0.0000) 24 O 1.248334 4.648255 21.397385 ( 0.0000, 0.0000, 0.0000) 25 O 5.142450 4.648547 21.396820 ( 0.0000, 0.0000, 0.0000) 26 O -0.005345 3.046205 25.848043 ( 0.0000, 0.0000, 0.0000) 27 O 4.398137 4.662839 24.692827 ( 0.0000, 0.0000, 0.0000) 28 O 1.989847 4.662656 24.689804 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196352 6.221521 20.159973 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003088 6.193875 23.304538 ( 0.0000, 0.0000, 0.0000) 38 O 3.196453 6.205738 22.666744 ( 0.0000, 0.0000, 0.0000) 39 O 1.251029 7.777239 21.418378 ( 0.0000, 0.0000, 0.0000) 40 O 5.141505 7.777419 21.417866 ( 0.0000, 0.0000, 0.0000) 41 O -0.004918 6.225052 25.710723 ( 0.0000, 0.0000, 0.0000) 42 O 4.423593 7.725834 24.594837 ( 0.0000, 0.0000, 0.0000) 43 O 1.964894 7.726818 24.592728 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001598 -0.008292 21.459058 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196519 1.509256 21.418584 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193472 -0.064714 24.844199 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005158 1.568672 24.791296 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001532 3.103096 21.440397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195523 4.692984 21.404389 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192866 3.122179 24.442159 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002153 6.211982 21.449448 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195714 7.764717 21.451135 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194822 6.205135 24.970765 ( 0.0000, 0.0000, 0.0000) 69 O 3.187326 6.264352 26.650672 ( 0.0000, 0.0000, 0.0000) 70 O 3.196810 -0.024209 26.540973 ( 0.0000, 0.0000, 0.0000) 71 O 1.969504 1.579687 24.698762 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003172 7.734222 24.580167 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003232 4.711686 24.580963 ( 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 17:06:04 -2.53 +inf -521.229807 3 1 -0.0050 iter: 2 17:07:02 -3.16 -2.65 -521.899093 3 1 -0.0173 iter: 3 17:07:59 -3.54 -2.16 -521.160177 2 1 -0.0042 iter: 4 17:08:56 -4.39 -3.08 -521.152876 3 1 -0.0049 iter: 5 17:09:54 -4.68 -3.31 -521.150251 2 1 -0.0061 iter: 6 17:10:52 -4.98 -3.41 -521.148961 2 1 -0.0035 iter: 7 17:11:49 -5.40 -3.51 -521.149184 2 1 +0.0000 iter: 8 17:12:47 -5.81 -3.43 -521.148541 2 1 +0.0021 iter: 9 17:13:45 -5.73 -3.57 -521.148270 2 1 +0.0039 iter: 10 17:14:42 -5.66 -3.64 -521.148166 2 1 +0.0007 iter: 11 17:15:39 -5.72 -3.67 -521.148872 2 1 -0.0015 iter: 12 17:16:37 -5.83 -3.49 -521.148083 2 1 +0.0022 iter: 13 17:17:35 -5.75 -3.78 -521.148106 2 1 +0.0019 iter: 14 17:18:33 -5.51 -3.88 -521.148144 2 1 +0.0052 iter: 15 17:19:30 -5.77 -3.99 -521.148262 2 1 +0.0073 iter: 16 17:20:28 -6.14 -3.86 -521.148239 2 1 +0.0033 iter: 17 17:21:25 -6.36 -3.95 -521.148192 2 1 +0.0008 iter: 18 17:22:23 -6.37 -4.08 -521.148207 2 1 +0.0035 Converged after 18 iterations. Dipole moment: (-56.678286, -50.594304, -0.353410) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002214) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000256) 1 O ( 0.000000, 0.000000, 0.000173) 2 O ( 0.000000, 0.000000, 0.000475) 3 O ( 0.000000, 0.000000, 0.000474) 4 O ( 0.000000, 0.000000, 0.000081) 5 O ( 0.000000, 0.000000, -0.000334) 6 O ( 0.000000, 0.000000, 0.000049) 7 O ( 0.000000, 0.000000, 0.000049) 8 O ( 0.000000, 0.000000, 0.000984) 9 O ( 0.000000, 0.000000, 0.000836) 10 O ( 0.000000, 0.000000, 0.000065) 11 O ( 0.000000, 0.000000, 0.000066) 12 O ( 0.000000, 0.000000, -0.000913) 13 O ( 0.000000, 0.000000, 0.000750) 14 O ( 0.000000, 0.000000, 0.000288) 15 O ( 0.000000, 0.000000, 0.000155) 16 O ( 0.000000, 0.000000, 0.000439) 17 O ( 0.000000, 0.000000, 0.000438) 18 O ( 0.000000, 0.000000, 0.000032) 19 O ( 0.000000, 0.000000, -0.000126) 20 O ( 0.000000, 0.000000, 0.000030) 21 O ( 0.000000, 0.000000, 0.000031) 22 O ( 0.000000, 0.000000, 0.000412) 23 O ( 0.000000, 0.000000, 0.000593) 24 O ( 0.000000, 0.000000, 0.000057) 25 O ( 0.000000, 0.000000, 0.000058) 26 O ( 0.000000, 0.000000, -0.003046) 27 O ( 0.000000, 0.000000, 0.000560) 28 O ( 0.000000, 0.000000, 0.000586) 29 O ( 0.000000, 0.000000, 0.000294) 30 O ( 0.000000, 0.000000, 0.000131) 31 O ( 0.000000, 0.000000, 0.000353) 32 O ( 0.000000, 0.000000, 0.000353) 33 O ( 0.000000, 0.000000, 0.000092) 34 O ( 0.000000, 0.000000, -0.000231) 35 O ( 0.000000, 0.000000, 0.000043) 36 O ( 0.000000, 0.000000, 0.000043) 37 O ( 0.000000, 0.000000, -0.001359) 38 O ( 0.000000, 0.000000, 0.000315) 39 O ( 0.000000, 0.000000, 0.000128) 40 O ( 0.000000, 0.000000, 0.000130) 41 O ( 0.000000, 0.000000, 0.000483) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, 0.000074) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, 0.005522) 48 Ru ( 0.000000, 0.000000, -0.000387) 49 Ru ( 0.000000, 0.000000, 0.001046) 50 Ru ( 0.000000, 0.000000, -0.002250) 51 Ru ( 0.000000, 0.000000, 0.005303) 52 Ru ( 0.000000, 0.000000, -0.000605) 53 Ru ( 0.000000, 0.000000, -0.002744) 54 Ru ( 0.000000, 0.000000, -0.001721) 55 Ru ( 0.000000, 0.000000, 0.007429) 56 Ru ( 0.000000, 0.000000, 0.000367) 57 Ru ( 0.000000, 0.000000, 0.001335) 58 Ru ( 0.000000, 0.000000, -0.000670) 59 Ru ( 0.000000, 0.000000, 0.003199) 60 Ru ( 0.000000, 0.000000, -0.001603) 61 Ru ( 0.000000, 0.000000, 0.020751) 62 Ru ( 0.000000, 0.000000, 0.003752) 63 Ru ( 0.000000, 0.000000, -0.000120) 64 Ru ( 0.000000, 0.000000, 0.000343) 65 Ru ( 0.000000, 0.000000, -0.000751) 66 Ru ( 0.000000, 0.000000, 0.004226) 67 Ru ( 0.000000, 0.000000, 0.002327) 68 Ru ( 0.000000, 0.000000, -0.004064) 69 O ( 0.000000, 0.000000, -0.001712) 70 O ( 0.000000, 0.000000, -0.001648) 71 O ( 0.000000, 0.000000, 0.000740) 72 Ni ( 0.000000, 0.000000, -0.014973) 73 Ni ( 0.000000, 0.000000, -0.028067) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.706399 Potential: -544.701386 External: +0.000000 XC: -384.900337 Entropy (-ST): -0.438048 Local: +23.966142 -------------------------- Free energy: -521.367231 Extrapolated: -521.148207 Dipole-layer corrected work functions: 5.699265, 6.771479 eV Spin contamination: 0.082114 electrons Fermi level: -6.23537 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31646 0.27834 -6.31975 0.28130 0 341 -6.28094 0.23777 -6.28242 0.23976 0 342 -6.24895 0.18916 -6.24950 0.19007 0 343 -6.16303 0.06349 -6.16404 0.06454 1 340 -6.30311 0.26497 -6.30286 0.26470 1 341 -6.23400 0.16438 -6.23201 0.16106 1 342 -6.21445 0.13230 -6.21259 0.12934 1 343 -6.17429 0.07588 -6.17320 0.07461 No gap Forces in eV/Ang: 0 O -0.00069 0.03856 -0.34160 1 O 0.00029 -0.01723 0.49792 2 O -0.46332 -0.01632 -0.69068 3 O 0.46374 -0.01635 -0.69064 4 O 0.00248 -0.16353 -0.11147 5 O -0.00222 0.02465 0.57324 6 O 0.01523 0.00159 -0.05204 7 O -0.01597 0.00111 -0.05533 8 O 0.01515 -0.00885 -0.03907 9 O 0.01771 0.02030 -0.04271 10 O 0.05062 -0.05741 -0.01379 11 O -0.05812 -0.05463 -0.01914 12 O 0.00369 0.04022 0.03181 13 O -0.04539 -0.01365 -0.05658 14 O -0.00003 -0.01567 -0.36072 15 O 0.00035 0.03613 0.44104 16 O -0.46543 0.00793 -0.69629 17 O 0.46538 0.00803 -0.69619 18 O 0.00562 0.01966 -0.36624 19 O -0.00376 -0.10510 0.40563 20 O -0.02551 -0.03668 -0.02433 21 O 0.02504 -0.03692 -0.02783 22 O -0.00670 0.08964 -0.06600 23 O 0.00113 0.03834 0.52371 24 O -0.04684 0.07154 0.01259 25 O 0.04892 0.05722 0.00811 26 O -0.00102 0.03705 0.09573 27 O 0.08518 -0.04791 -0.07557 28 O -0.05882 -0.03158 -0.06460 29 O -0.00017 -0.02992 -0.33721 30 O 0.00040 -0.00718 0.52158 31 O -0.45646 0.00991 -0.69596 32 O 0.45661 0.00971 -0.69585 33 O 0.00724 0.12289 0.06756 34 O -0.00467 0.03299 0.52563 35 O 0.01160 0.01443 -0.03949 36 O -0.01206 0.01514 -0.04274 37 O -0.00630 0.04167 -0.07317 38 O -0.00683 -0.06927 -0.04726 39 O 0.00112 0.00324 0.00278 40 O -0.01655 0.00890 -0.00446 41 O 0.00138 0.02268 -0.01823 42 O -0.16299 -0.05052 0.00710 43 O 0.16063 -0.04319 0.01031 44 O 0.00026 -0.00669 1.36403 45 O -0.00013 -0.00526 1.37061 46 O 0.00025 0.01834 1.37549 47 Ru -0.00005 0.01460 1.68984 48 Ru -0.00078 0.03763 -2.33295 49 Ru -0.00046 -0.02894 0.20782 50 Ru 0.00073 0.00005 -0.30036 51 Ru 0.00104 -0.02752 0.01492 52 Ru -0.00113 -0.13499 0.00607 53 Ru -0.00319 0.01415 -0.00972 54 Ru 0.00348 -0.07705 0.00117 55 Ru -0.00003 0.00260 1.72375 56 Ru -0.00026 -0.02414 -2.31023 57 Ru -0.00064 -0.03948 0.36205 58 Ru 0.00153 0.02077 -0.36958 59 Ru -0.00648 0.01777 0.09342 60 Ru -0.00052 0.07190 0.01598 61 Ru 0.01301 -0.01425 -0.06121 62 Ru 0.00001 -0.02185 1.70416 63 Ru -0.00078 -0.02459 -2.34758 64 Ru -0.00081 0.05081 0.10468 65 Ru 0.00161 -0.01231 -0.31808 66 Ru 0.00595 -0.02571 0.04505 67 Ru 0.00711 0.04388 0.02206 68 Ru -0.01565 0.07679 0.01543 69 O -0.01238 0.06558 0.03077 70 O -0.00338 -0.01881 -0.06357 71 O 0.07206 -0.07347 -0.08722 72 Ni -0.00610 -0.03292 0.00018 73 Ni -0.00792 -0.05981 0.00917 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196770 -0.010387 20.161739 ( 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 -0.004314 0.009472 23.377913 ( 0.0000, 0.0000, 0.0000) 9 O 3.194692 0.013113 22.743814 ( 0.0000, 0.0000, 0.0000) 10 O 1.235847 1.544651 21.424790 ( 0.0000, 0.0000, 0.0000) 11 O 5.156961 1.544689 21.423688 ( 0.0000, 0.0000, 0.0000) 12 O -0.010763 0.106285 25.848748 ( 0.0000, 0.0000, 0.0000) 13 O 4.414525 1.574696 24.687280 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196650 3.093869 20.159855 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001885 3.088737 23.383440 ( 0.0000, 0.0000, 0.0000) 23 O 3.195908 3.097963 22.587813 ( 0.0000, 0.0000, 0.0000) 24 O 1.247872 4.648956 21.395782 ( 0.0000, 0.0000, 0.0000) 25 O 5.142995 4.649088 21.395016 ( 0.0000, 0.0000, 0.0000) 26 O -0.005181 3.046135 25.851218 ( 0.0000, 0.0000, 0.0000) 27 O 4.399904 4.663303 24.688266 ( 0.0000, 0.0000, 0.0000) 28 O 1.988651 4.663255 24.685197 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196507 6.224515 20.161504 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.195225 23.301994 ( 0.0000, 0.0000, 0.0000) 38 O 3.196236 6.204069 22.663530 ( 0.0000, 0.0000, 0.0000) 39 O 1.250385 7.777111 21.418886 ( 0.0000, 0.0000, 0.0000) 40 O 5.141826 7.777320 21.418000 ( 0.0000, 0.0000, 0.0000) 41 O -0.004927 6.225148 25.709225 ( 0.0000, 0.0000, 0.0000) 42 O 4.420741 7.726055 24.594996 ( 0.0000, 0.0000, 0.0000) 43 O 1.968152 7.726909 24.593329 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001610 -0.008447 21.458762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196523 1.510936 21.417782 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193669 -0.063246 24.845857 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005087 1.568905 24.790377 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001526 3.102795 21.441294 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195555 4.690970 21.404588 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193022 3.122201 24.450963 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002153 6.211543 21.448411 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195715 7.765919 21.451517 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194910 6.205272 24.970166 ( 0.0000, 0.0000, 0.0000) 69 O 3.186975 6.263567 26.650091 ( 0.0000, 0.0000, 0.0000) 70 O 3.196797 -0.025406 26.542558 ( 0.0000, 0.0000, 0.0000) 71 O 1.970641 1.576412 24.695474 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003179 7.733856 24.579949 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003241 4.710307 24.581000 ( 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 17:24:35 -2.78 +inf -522.738514 3 1 -0.0160 iter: 2 17:25:33 -2.01 -1.97 -547.672929 4 1 -0.0260 iter: 3 17:26:30 -2.33 -1.43 -521.922139 4 1 -0.0226 iter: 4 17:27:27 -2.74 -2.19 -521.195300 3 1 -0.0178 iter: 5 17:28:25 -3.24 -2.86 -521.161632 3 1 -0.0137 iter: 6 17:29:23 -3.98 -3.32 -521.158916 3 1 -0.0136 iter: 7 17:30:21 -4.35 -3.44 -521.157475 2 1 -0.0124 iter: 8 17:31:18 -5.11 -3.43 -521.156447 2 1 -0.0127 iter: 9 17:32:15 -5.44 -3.63 -521.156194 2 1 -0.0120 iter: 10 17:33:13 -5.73 -3.65 -521.155874 2 1 -0.0065 iter: 11 17:34:10 -6.17 -3.69 -521.155739 2 1 -0.0003 iter: 12 17:35:08 -6.14 -3.74 -521.155738 2 1 +0.0077 iter: 13 17:36:05 -6.00 -3.67 -521.155423 2 1 +0.0064 iter: 14 17:37:03 -6.02 -3.81 -521.155322 2 1 +0.0122 iter: 15 17:38:01 -5.86 -3.82 -521.155081 2 1 +0.0135 iter: 16 17:38:59 -6.26 -4.06 -521.155049 2 1 +0.0128 Converged after 16 iterations. Dipole moment: (-56.710436, -50.307197, -0.353492) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.009122) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000296) 1 O ( 0.000000, 0.000000, 0.000245) 2 O ( 0.000000, 0.000000, 0.000447) 3 O ( 0.000000, 0.000000, 0.000448) 4 O ( 0.000000, 0.000000, 0.000078) 5 O ( 0.000000, 0.000000, -0.000345) 6 O ( 0.000000, 0.000000, 0.000047) 7 O ( 0.000000, 0.000000, 0.000047) 8 O ( 0.000000, 0.000000, 0.001114) 9 O ( 0.000000, 0.000000, 0.000875) 10 O ( 0.000000, 0.000000, 0.000068) 11 O ( 0.000000, 0.000000, 0.000069) 12 O ( 0.000000, 0.000000, -0.001630) 13 O ( 0.000000, 0.000000, 0.000706) 14 O ( 0.000000, 0.000000, 0.000295) 15 O ( 0.000000, 0.000000, 0.000239) 16 O ( 0.000000, 0.000000, 0.000431) 17 O ( 0.000000, 0.000000, 0.000431) 18 O ( 0.000000, 0.000000, 0.000055) 19 O ( 0.000000, 0.000000, -0.000153) 20 O ( 0.000000, 0.000000, 0.000035) 21 O ( 0.000000, 0.000000, 0.000035) 22 O ( 0.000000, 0.000000, 0.000621) 23 O ( 0.000000, 0.000000, 0.000630) 24 O ( 0.000000, 0.000000, 0.000065) 25 O ( 0.000000, 0.000000, 0.000066) 26 O ( 0.000000, 0.000000, -0.002674) 27 O ( 0.000000, 0.000000, 0.000490) 28 O ( 0.000000, 0.000000, 0.000515) 29 O ( 0.000000, 0.000000, 0.000324) 30 O ( 0.000000, 0.000000, 0.000209) 31 O ( 0.000000, 0.000000, 0.000361) 32 O ( 0.000000, 0.000000, 0.000362) 33 O ( 0.000000, 0.000000, 0.000089) 34 O ( 0.000000, 0.000000, -0.000243) 35 O ( 0.000000, 0.000000, 0.000046) 36 O ( 0.000000, 0.000000, 0.000046) 37 O ( 0.000000, 0.000000, -0.001143) 38 O ( 0.000000, 0.000000, 0.000333) 39 O ( 0.000000, 0.000000, 0.000179) 40 O ( 0.000000, 0.000000, 0.000181) 41 O ( 0.000000, 0.000000, 0.000487) 42 O ( 0.000000, 0.000000, 0.000101) 43 O ( 0.000000, 0.000000, 0.000103) 44 O ( 0.000000, 0.000000, 0.000444) 45 O ( 0.000000, 0.000000, 0.000340) 46 O ( 0.000000, 0.000000, 0.000270) 47 Ru ( 0.000000, 0.000000, 0.005358) 48 Ru ( 0.000000, 0.000000, 0.001298) 49 Ru ( 0.000000, 0.000000, 0.000896) 50 Ru ( 0.000000, 0.000000, -0.002314) 51 Ru ( 0.000000, 0.000000, 0.006386) 52 Ru ( 0.000000, 0.000000, -0.000496) 53 Ru ( 0.000000, 0.000000, -0.002677) 54 Ru ( 0.000000, 0.000000, -0.001758) 55 Ru ( 0.000000, 0.000000, 0.006939) 56 Ru ( 0.000000, 0.000000, 0.000894) 57 Ru ( 0.000000, 0.000000, 0.001265) 58 Ru ( 0.000000, 0.000000, -0.000850) 59 Ru ( 0.000000, 0.000000, 0.003656) 60 Ru ( 0.000000, 0.000000, -0.001249) 61 Ru ( 0.000000, 0.000000, 0.019757) 62 Ru ( 0.000000, 0.000000, 0.004152) 63 Ru ( 0.000000, 0.000000, 0.001416) 64 Ru ( 0.000000, 0.000000, 0.000224) 65 Ru ( 0.000000, 0.000000, -0.000615) 66 Ru ( 0.000000, 0.000000, 0.004861) 67 Ru ( 0.000000, 0.000000, 0.001859) 68 Ru ( 0.000000, 0.000000, -0.004118) 69 O ( 0.000000, 0.000000, -0.001810) 70 O ( 0.000000, 0.000000, -0.001756) 71 O ( 0.000000, 0.000000, 0.000698) 72 Ni ( 0.000000, 0.000000, -0.011711) 73 Ni ( 0.000000, 0.000000, -0.030914) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.983773 Potential: -544.996193 External: +0.000000 XC: -384.887732 Entropy (-ST): -0.438610 Local: +23.964408 -------------------------- Free energy: -521.374354 Extrapolated: -521.155049 Dipole-layer corrected work functions: 5.699202, 6.771666 eV Spin contamination: 0.081788 electrons Fermi level: -6.23543 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31756 0.27929 -6.31997 0.28144 0 341 -6.28179 0.23883 -6.28218 0.23936 0 342 -6.24884 0.18887 -6.24919 0.18946 0 343 -6.16307 0.06347 -6.16407 0.06450 1 340 -6.30368 0.26552 -6.30239 0.26411 1 341 -6.23333 0.16316 -6.23128 0.15975 1 342 -6.21489 0.13290 -6.21260 0.12926 1 343 -6.17510 0.07676 -6.17366 0.07508 No gap Forces in eV/Ang: 0 O -0.00054 0.03734 -0.34410 1 O 0.00017 -0.02212 0.49562 2 O -0.46589 -0.01613 -0.68638 3 O 0.46626 -0.01617 -0.68637 4 O 0.00148 -0.08448 -0.07028 5 O -0.00123 0.02188 0.55923 6 O 0.01374 -0.00501 -0.06248 7 O -0.01446 -0.00523 -0.06445 8 O 0.01394 0.01237 -0.02935 9 O 0.00853 0.01593 -0.04374 10 O 0.02675 -0.02436 -0.00355 11 O -0.03020 -0.02239 -0.00778 12 O 0.00198 0.01286 0.00529 13 O -0.00955 -0.00302 -0.03114 14 O -0.00009 -0.01709 -0.36399 15 O 0.00016 0.03829 0.44226 16 O -0.46820 0.00762 -0.69148 17 O 0.46814 0.00774 -0.69138 18 O 0.00283 0.01816 -0.19236 19 O -0.00212 -0.11275 0.40176 20 O -0.02605 -0.02362 -0.03440 21 O 0.02547 -0.02410 -0.03637 22 O -0.00034 0.02964 -0.04827 23 O 0.00411 0.03221 0.28302 24 O -0.02967 0.03498 0.00732 25 O 0.02951 0.02633 0.00613 26 O 0.00071 0.03416 0.03713 27 O 0.04688 -0.02908 -0.02086 28 O -0.03192 -0.01724 -0.01461 29 O -0.00016 -0.02886 -0.33950 30 O 0.00029 -0.00371 0.51107 31 O -0.45955 0.00987 -0.69125 32 O 0.45971 0.00966 -0.69115 33 O 0.00277 0.06099 0.03973 34 O -0.00378 0.03805 0.50927 35 O 0.01932 0.00889 -0.06071 36 O -0.01993 0.00957 -0.06258 37 O -0.00503 0.03434 -0.01921 38 O -0.00305 -0.03756 -0.04707 39 O -0.00308 0.00705 -0.00267 40 O -0.00650 0.01011 -0.00603 41 O -0.00044 0.01396 -0.01023 42 O -0.07575 -0.03457 0.00594 43 O 0.08437 -0.03353 0.00584 44 O 0.00009 -0.01034 1.36707 45 O -0.00016 -0.00323 1.36949 46 O 0.00019 0.01984 1.38238 47 Ru -0.00006 0.01462 1.68982 48 Ru -0.00045 0.04219 -2.33776 49 Ru -0.00084 -0.01488 0.17756 50 Ru 0.00117 0.00244 -0.30614 51 Ru 0.00114 0.00399 0.02254 52 Ru -0.00145 -0.07211 -0.01840 53 Ru -0.00225 -0.01043 -0.03903 54 Ru 0.00339 -0.04394 -0.02270 55 Ru -0.00003 0.00182 1.72291 56 Ru -0.00012 -0.03256 -2.31382 57 Ru -0.00096 -0.04183 0.28268 58 Ru 0.00205 0.01921 -0.37710 59 Ru -0.00288 -0.00589 0.03863 60 Ru 0.00020 0.05954 -0.01925 61 Ru 0.00527 -0.01970 -0.07275 62 Ru 0.00002 -0.02112 1.70246 63 Ru -0.00061 -0.02048 -2.35030 64 Ru -0.00110 0.03797 0.12901 65 Ru 0.00213 -0.01276 -0.32497 66 Ru 0.00235 -0.00323 0.01729 67 Ru 0.00315 -0.01326 0.00294 68 Ru -0.00747 0.01200 0.02871 69 O -0.01114 0.02500 0.02960 70 O -0.00025 -0.01400 -0.05870 71 O 0.02147 -0.04387 -0.04435 72 Ni -0.00424 -0.02186 0.01245 73 Ni -0.00411 -0.02140 0.02112 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196878 -0.013988 20.159006 ( 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 -0.004214 0.009399 23.377853 ( 0.0000, 0.0000, 0.0000) 9 O 3.195042 0.013378 22.738707 ( 0.0000, 0.0000, 0.0000) 10 O 1.237287 1.543895 21.423316 ( 0.0000, 0.0000, 0.0000) 11 O 5.155535 1.543958 21.422089 ( 0.0000, 0.0000, 0.0000) 12 O -0.010242 0.109330 25.851289 ( 0.0000, 0.0000, 0.0000) 13 O 4.413999 1.572773 24.684423 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196895 3.095299 20.153695 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002081 3.090991 23.382052 ( 0.0000, 0.0000, 0.0000) 23 O 3.196325 3.099174 22.598288 ( 0.0000, 0.0000, 0.0000) 24 O 1.247183 4.649519 21.394136 ( 0.0000, 0.0000, 0.0000) 25 O 5.143690 4.649457 21.393216 ( 0.0000, 0.0000, 0.0000) 26 O -0.004876 3.046544 25.854292 ( 0.0000, 0.0000, 0.0000) 27 O 4.401608 4.663401 24.684950 ( 0.0000, 0.0000, 0.0000) 28 O 1.987541 4.663645 24.681869 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196622 6.227250 20.163036 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002853 6.196628 23.300420 ( 0.0000, 0.0000, 0.0000) 38 O 3.196050 6.202275 22.659717 ( 0.0000, 0.0000, 0.0000) 39 O 1.249628 7.777177 21.419503 ( 0.0000, 0.0000, 0.0000) 40 O 5.142212 7.777423 21.418297 ( 0.0000, 0.0000, 0.0000) 41 O -0.005019 6.225317 25.708045 ( 0.0000, 0.0000, 0.0000) 42 O 4.418232 7.725710 24.595459 ( 0.0000, 0.0000, 0.0000) 43 O 1.971311 7.726367 24.594164 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001614 -0.008064 21.459196 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196469 1.512465 21.416352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193840 -0.062636 24.845509 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005044 1.569353 24.789216 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001529 3.102005 21.442075 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195560 4.689138 21.403789 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193053 3.121734 24.458504 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002185 6.211292 21.447570 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195691 7.766125 21.451634 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195037 6.204503 24.970962 ( 0.0000, 0.0000, 0.0000) 69 O 3.186559 6.263526 26.650512 ( 0.0000, 0.0000, 0.0000) 70 O 3.196790 -0.026003 26.542607 ( 0.0000, 0.0000, 0.0000) 71 O 1.971250 1.573265 24.692132 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003213 7.733480 24.580415 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003268 4.709058 24.581913 ( 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 17:41:11 -2.88 +inf -521.974000 3 1 -0.0184 iter: 2 17:42:08 -2.30 -2.11 -535.262751 4 1 -0.0003 iter: 3 17:43:06 -2.64 -1.57 -521.636806 4 1 -0.0147 iter: 4 17:44:03 -2.88 -2.28 -521.169811 2 1 -0.0041 iter: 5 17:45:00 -3.60 -3.11 -521.162909 3 1 -0.0003 iter: 6 17:45:58 -4.15 -3.27 -521.160039 2 1 +0.0042 iter: 7 17:46:55 -4.87 -3.43 -521.163472 3 1 +0.0059 iter: 8 17:47:53 -4.84 -3.19 -521.158601 2 1 +0.0138 iter: 9 17:48:51 -5.39 -3.40 -521.157171 2 1 +0.0059 iter: 10 17:49:49 -5.59 -3.67 -521.156912 2 1 -0.0090 iter: 11 17:50:46 -5.93 -3.73 -521.156795 2 1 -0.0114 iter: 12 17:51:43 -5.93 -3.80 -521.156642 2 1 -0.0134 iter: 13 17:52:40 -5.94 -3.81 -521.156652 2 1 -0.0121 iter: 14 17:53:38 -6.09 -3.76 -521.156435 2 1 -0.0175 iter: 15 17:54:35 -6.09 -3.93 -521.156260 2 1 -0.0099 iter: 16 17:55:33 -6.13 -4.07 -521.156189 2 1 -0.0048 Converged after 16 iterations. Dipole moment: (-56.748669, -50.107414, -0.351537) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.006135) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000219) 1 O ( 0.000000, 0.000000, 0.000136) 2 O ( 0.000000, 0.000000, 0.000333) 3 O ( 0.000000, 0.000000, 0.000333) 4 O ( 0.000000, 0.000000, 0.000062) 5 O ( 0.000000, 0.000000, -0.000275) 6 O ( 0.000000, 0.000000, 0.000044) 7 O ( 0.000000, 0.000000, 0.000043) 8 O ( 0.000000, 0.000000, 0.000822) 9 O ( 0.000000, 0.000000, 0.000780) 10 O ( 0.000000, 0.000000, 0.000044) 11 O ( 0.000000, 0.000000, 0.000046) 12 O ( 0.000000, 0.000000, -0.000674) 13 O ( 0.000000, 0.000000, 0.000697) 14 O ( 0.000000, 0.000000, 0.000193) 15 O ( 0.000000, 0.000000, 0.000129) 16 O ( 0.000000, 0.000000, 0.000334) 17 O ( 0.000000, 0.000000, 0.000334) 18 O ( 0.000000, 0.000000, 0.000028) 19 O ( 0.000000, 0.000000, -0.000118) 20 O ( 0.000000, 0.000000, 0.000025) 21 O ( 0.000000, 0.000000, 0.000025) 22 O ( 0.000000, 0.000000, 0.000427) 23 O ( 0.000000, 0.000000, 0.000610) 24 O ( 0.000000, 0.000000, 0.000047) 25 O ( 0.000000, 0.000000, 0.000049) 26 O ( 0.000000, 0.000000, -0.002375) 27 O ( 0.000000, 0.000000, 0.000408) 28 O ( 0.000000, 0.000000, 0.000432) 29 O ( 0.000000, 0.000000, 0.000266) 30 O ( 0.000000, 0.000000, 0.000101) 31 O ( 0.000000, 0.000000, 0.000283) 32 O ( 0.000000, 0.000000, 0.000283) 33 O ( 0.000000, 0.000000, 0.000077) 34 O ( 0.000000, 0.000000, -0.000234) 35 O ( 0.000000, 0.000000, 0.000043) 36 O ( 0.000000, 0.000000, 0.000042) 37 O ( 0.000000, 0.000000, -0.001518) 38 O ( 0.000000, 0.000000, 0.000281) 39 O ( 0.000000, 0.000000, 0.000120) 40 O ( 0.000000, 0.000000, 0.000122) 41 O ( 0.000000, 0.000000, 0.000706) 42 O ( 0.000000, 0.000000, -0.000154) 43 O ( 0.000000, 0.000000, -0.000152) 44 O ( 0.000000, 0.000000, 0.000053) 45 O ( 0.000000, 0.000000, -0.000014) 46 O ( 0.000000, 0.000000, 0.000039) 47 Ru ( 0.000000, 0.000000, 0.004162) 48 Ru ( 0.000000, 0.000000, -0.000359) 49 Ru ( 0.000000, 0.000000, 0.000809) 50 Ru ( 0.000000, 0.000000, -0.001942) 51 Ru ( 0.000000, 0.000000, 0.004471) 52 Ru ( 0.000000, 0.000000, -0.000602) 53 Ru ( 0.000000, 0.000000, -0.003217) 54 Ru ( 0.000000, 0.000000, 0.001153) 55 Ru ( 0.000000, 0.000000, 0.005145) 56 Ru ( 0.000000, 0.000000, -0.000098) 57 Ru ( 0.000000, 0.000000, 0.001140) 58 Ru ( 0.000000, 0.000000, -0.000768) 59 Ru ( 0.000000, 0.000000, 0.003570) 60 Ru ( 0.000000, 0.000000, -0.001731) 61 Ru ( 0.000000, 0.000000, 0.018192) 62 Ru ( 0.000000, 0.000000, 0.003564) 63 Ru ( 0.000000, 0.000000, 0.000449) 64 Ru ( 0.000000, 0.000000, 0.000266) 65 Ru ( 0.000000, 0.000000, -0.000648) 66 Ru ( 0.000000, 0.000000, 0.004840) 67 Ru ( 0.000000, 0.000000, 0.002435) 68 Ru ( 0.000000, 0.000000, -0.003668) 69 O ( 0.000000, 0.000000, -0.001339) 70 O ( 0.000000, 0.000000, -0.001807) 71 O ( 0.000000, 0.000000, 0.000689) 72 Ni ( 0.000000, 0.000000, -0.019415) 73 Ni ( 0.000000, 0.000000, -0.027738) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.945715 Potential: -544.967476 External: +0.000000 XC: -384.884343 Entropy (-ST): -0.438720 Local: +23.969274 -------------------------- Free energy: -521.375549 Extrapolated: -521.156189 Dipole-layer corrected work functions: 5.699868, 6.766402 eV Spin contamination: 0.076776 electrons Fermi level: -6.23314 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31477 0.27885 -6.31950 0.28303 0 341 -6.27888 0.23800 -6.28040 0.24005 0 342 -6.24609 0.18814 -6.24664 0.18903 0 343 -6.16050 0.06320 -6.16139 0.06412 1 340 -6.30054 0.26460 -6.30038 0.26443 1 341 -6.22995 0.16137 -6.22860 0.15912 1 342 -6.21217 0.13222 -6.21059 0.12972 1 343 -6.17294 0.07693 -6.17215 0.07600 No gap Forces in eV/Ang: 0 O -0.00049 0.03676 -0.34210 1 O 0.00001 -0.02546 0.49024 2 O -0.46521 -0.01582 -0.69006 3 O 0.46554 -0.01585 -0.69009 4 O 0.00054 -0.03269 -0.02213 5 O -0.00106 0.02209 0.55651 6 O 0.01640 -0.00690 -0.06618 7 O -0.01709 -0.00709 -0.06767 8 O 0.01282 0.01893 -0.01975 9 O 0.00168 0.01610 -0.02286 10 O 0.01683 -0.01026 0.00098 11 O -0.01680 -0.00944 -0.00049 12 O -0.00117 0.01213 -0.01128 13 O 0.01219 0.00309 -0.02311 14 O -0.00009 -0.01757 -0.36101 15 O -0.00008 0.03959 0.43915 16 O -0.46807 0.00701 -0.69487 17 O 0.46799 0.00713 -0.69481 18 O 0.00018 0.01236 -0.09354 19 O -0.00166 -0.11976 0.40408 20 O -0.02430 -0.01842 -0.03731 21 O 0.02369 -0.01902 -0.03897 22 O 0.00168 0.00559 -0.02266 23 O -0.00166 -0.00453 0.15495 24 O -0.01658 0.02126 0.01437 25 O 0.01426 0.01631 0.01552 26 O -0.00019 0.02611 0.00141 27 O 0.02750 -0.01498 0.01374 28 O -0.02453 -0.00587 0.02113 29 O -0.00015 -0.02897 -0.33653 30 O 0.00016 -0.00061 0.50437 31 O -0.45987 0.01003 -0.69457 32 O 0.46004 0.00981 -0.69453 33 O 0.00032 0.02053 0.02160 34 O -0.00369 0.04033 0.50216 35 O 0.02127 0.00588 -0.06626 36 O -0.02196 0.00660 -0.06795 37 O -0.00369 0.02124 -0.00619 38 O -0.00070 -0.02303 -0.03434 39 O 0.00250 0.00593 -0.00438 40 O -0.00716 0.00866 -0.00484 41 O -0.00107 0.01411 0.00546 42 O -0.02474 -0.02854 -0.00364 43 O 0.03875 -0.03278 -0.00354 44 O 0.00000 -0.01385 1.36381 45 O -0.00021 -0.00132 1.36272 46 O 0.00015 0.02110 1.38055 47 Ru -0.00007 0.01462 1.69319 48 Ru -0.00018 0.04610 -2.34415 49 Ru -0.00049 -0.02162 0.16854 50 Ru 0.00122 0.00569 -0.30987 51 Ru -0.00106 -0.01266 0.00603 52 Ru 0.00213 -0.08850 0.00827 53 Ru -0.00268 -0.01739 -0.01872 54 Ru 0.00399 -0.05394 -0.00615 55 Ru -0.00005 0.00142 1.72579 56 Ru 0.00003 -0.03933 -2.31918 57 Ru -0.00026 -0.03933 0.24207 58 Ru 0.00208 0.01415 -0.37771 59 Ru -0.00359 0.03196 0.00284 60 Ru 0.00184 0.10025 0.00957 61 Ru 0.00757 -0.01755 -0.14164 62 Ru 0.00004 -0.02070 1.70556 63 Ru -0.00049 -0.01773 -2.35504 64 Ru -0.00071 0.04208 0.14302 65 Ru 0.00217 -0.00925 -0.32506 66 Ru 0.00097 0.00271 0.02574 67 Ru 0.00283 -0.01287 -0.02274 68 Ru -0.00468 0.02651 -0.00819 69 O -0.01031 0.02056 0.03816 70 O 0.00103 -0.00687 -0.07335 71 O -0.01640 -0.01494 -0.02680 72 Ni -0.00175 -0.01043 -0.00450 73 Ni -0.00192 -0.00249 -0.01005 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196925 -0.015868 20.157754 ( 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 -0.003926 0.009141 23.377394 ( 0.0000, 0.0000, 0.0000) 9 O 3.195229 0.013578 22.736029 ( 0.0000, 0.0000, 0.0000) 10 O 1.238167 1.543634 21.422714 ( 0.0000, 0.0000, 0.0000) 11 O 5.154723 1.543711 21.421442 ( 0.0000, 0.0000, 0.0000) 12 O -0.010033 0.110028 25.851806 ( 0.0000, 0.0000, 0.0000) 13 O 4.413747 1.571805 24.683571 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196977 3.096249 20.150649 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002108 3.092322 23.381072 ( 0.0000, 0.0000, 0.0000) 23 O 3.196451 3.099412 22.602656 ( 0.0000, 0.0000, 0.0000) 24 O 1.246756 4.650102 21.393967 ( 0.0000, 0.0000, 0.0000) 25 O 5.144128 4.649880 21.393006 ( 0.0000, 0.0000, 0.0000) 26 O -0.004859 3.046842 25.854802 ( 0.0000, 0.0000, 0.0000) 27 O 4.402795 4.663118 24.683880 ( 0.0000, 0.0000, 0.0000) 28 O 1.986627 4.663502 24.680923 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196674 6.228754 20.163759 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002879 6.197934 23.299471 ( 0.0000, 0.0000, 0.0000) 38 O 3.195962 6.201429 22.658386 ( 0.0000, 0.0000, 0.0000) 39 O 1.249476 7.777314 21.419438 ( 0.0000, 0.0000, 0.0000) 40 O 5.142157 7.777618 21.418084 ( 0.0000, 0.0000, 0.0000) 41 O -0.005027 6.225637 25.707532 ( 0.0000, 0.0000, 0.0000) 42 O 4.416893 7.725343 24.595372 ( 0.0000, 0.0000, 0.0000) 43 O 1.973107 7.725873 24.594189 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001638 -0.008162 21.459075 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196489 1.512269 21.415826 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193888 -0.062660 24.845256 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004926 1.568943 24.788935 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001550 3.102148 21.442022 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195605 4.689621 21.403638 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193163 3.121602 24.458434 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002194 6.211518 21.447541 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195721 7.766174 21.451464 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195059 6.204563 24.970930 ( 0.0000, 0.0000, 0.0000) 69 O 3.186185 6.262950 26.650674 ( 0.0000, 0.0000, 0.0000) 70 O 3.196860 -0.026958 26.542163 ( 0.0000, 0.0000, 0.0000) 71 O 1.971568 1.571618 24.690903 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003257 7.733217 24.580256 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003283 4.708587 24.581743 ( 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 17:57:44 -3.81 +inf -521.184402 2 1 -0.0074 iter: 2 17:58:42 -3.74 -2.85 -521.608317 3 1 -0.0336 iter: 3 17:59:40 -3.96 -2.25 -521.157409 3 1 -0.0065 iter: 4 18:00:37 -4.71 -3.57 -521.157030 2 1 -0.0054 iter: 5 18:01:35 -5.24 -3.57 -521.156554 2 1 -0.0087 iter: 6 18:02:33 -5.25 -3.72 -521.156015 2 1 -0.0097 iter: 7 18:03:30 -5.57 -3.94 -521.155891 2 1 -0.0103 iter: 8 18:04:28 -5.79 -4.01 -521.155938 2 1 -0.0108 iter: 9 18:05:26 -6.18 -3.80 -521.155639 2 1 -0.0104 iter: 10 18:06:23 -6.65 -4.19 -521.155604 2 1 -0.0101 Converged after 10 iterations. Dipole moment: (-56.775144, -49.869393, -0.350674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.009929) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000280) 1 O ( 0.000000, 0.000000, 0.000100) 2 O ( 0.000000, 0.000000, 0.000359) 3 O ( 0.000000, 0.000000, 0.000359) 4 O ( 0.000000, 0.000000, 0.000054) 5 O ( 0.000000, 0.000000, -0.000320) 6 O ( 0.000000, 0.000000, 0.000046) 7 O ( 0.000000, 0.000000, 0.000046) 8 O ( 0.000000, 0.000000, 0.001006) 9 O ( 0.000000, 0.000000, 0.000927) 10 O ( 0.000000, 0.000000, 0.000054) 11 O ( 0.000000, 0.000000, 0.000056) 12 O ( 0.000000, 0.000000, -0.002053) 13 O ( 0.000000, 0.000000, 0.000738) 14 O ( 0.000000, 0.000000, 0.000236) 15 O ( 0.000000, 0.000000, 0.000087) 16 O ( 0.000000, 0.000000, 0.000364) 17 O ( 0.000000, 0.000000, 0.000364) 18 O ( 0.000000, 0.000000, 0.000016) 19 O ( 0.000000, 0.000000, -0.000165) 20 O ( 0.000000, 0.000000, 0.000029) 21 O ( 0.000000, 0.000000, 0.000029) 22 O ( 0.000000, 0.000000, 0.000672) 23 O ( 0.000000, 0.000000, 0.000654) 24 O ( 0.000000, 0.000000, 0.000055) 25 O ( 0.000000, 0.000000, 0.000057) 26 O ( 0.000000, 0.000000, -0.003038) 27 O ( 0.000000, 0.000000, 0.000469) 28 O ( 0.000000, 0.000000, 0.000494) 29 O ( 0.000000, 0.000000, 0.000316) 30 O ( 0.000000, 0.000000, 0.000044) 31 O ( 0.000000, 0.000000, 0.000320) 32 O ( 0.000000, 0.000000, 0.000321) 33 O ( 0.000000, 0.000000, 0.000062) 34 O ( 0.000000, 0.000000, -0.000232) 35 O ( 0.000000, 0.000000, 0.000045) 36 O ( 0.000000, 0.000000, 0.000044) 37 O ( 0.000000, 0.000000, -0.001340) 38 O ( 0.000000, 0.000000, 0.000341) 39 O ( 0.000000, 0.000000, 0.000120) 40 O ( 0.000000, 0.000000, 0.000122) 41 O ( 0.000000, 0.000000, 0.001037) 42 O ( 0.000000, 0.000000, -0.000051) 43 O ( 0.000000, 0.000000, -0.000051) 44 O ( 0.000000, 0.000000, -0.000300) 45 O ( 0.000000, 0.000000, -0.000245) 46 O ( 0.000000, 0.000000, -0.000105) 47 Ru ( 0.000000, 0.000000, 0.004721) 48 Ru ( 0.000000, 0.000000, -0.001880) 49 Ru ( 0.000000, 0.000000, 0.000900) 50 Ru ( 0.000000, 0.000000, -0.002158) 51 Ru ( 0.000000, 0.000000, 0.005163) 52 Ru ( 0.000000, 0.000000, -0.000594) 53 Ru ( 0.000000, 0.000000, -0.003735) 54 Ru ( 0.000000, 0.000000, -0.002969) 55 Ru ( 0.000000, 0.000000, 0.005484) 56 Ru ( 0.000000, 0.000000, -0.000271) 57 Ru ( 0.000000, 0.000000, 0.001253) 58 Ru ( 0.000000, 0.000000, -0.000905) 59 Ru ( 0.000000, 0.000000, 0.004361) 60 Ru ( 0.000000, 0.000000, -0.001624) 61 Ru ( 0.000000, 0.000000, 0.019519) 62 Ru ( 0.000000, 0.000000, 0.004047) 63 Ru ( 0.000000, 0.000000, -0.000609) 64 Ru ( 0.000000, 0.000000, 0.000320) 65 Ru ( 0.000000, 0.000000, -0.000581) 66 Ru ( 0.000000, 0.000000, 0.004574) 67 Ru ( 0.000000, 0.000000, 0.002406) 68 Ru ( 0.000000, 0.000000, -0.003795) 69 O ( 0.000000, 0.000000, -0.001450) 70 O ( 0.000000, 0.000000, -0.002199) 71 O ( 0.000000, 0.000000, 0.000729) 72 Ni ( 0.000000, 0.000000, -0.016085) 73 Ni ( 0.000000, 0.000000, -0.028740) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.757214 Potential: -544.754582 External: +0.000000 XC: -384.909621 Entropy (-ST): -0.438865 Local: +23.970818 -------------------------- Free energy: -521.375036 Extrapolated: -521.155604 Dipole-layer corrected work functions: 5.700445, 6.764358 eV Spin contamination: 0.080044 electrons Fermi level: -6.23240 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31464 0.27940 -6.31943 0.28358 0 341 -6.27794 0.23772 -6.27992 0.24040 0 342 -6.24515 0.18780 -6.24586 0.18897 0 343 -6.15931 0.06273 -6.16081 0.06427 1 340 -6.29923 0.26397 -6.29965 0.26443 1 341 -6.22889 0.16081 -6.22755 0.15858 1 342 -6.21118 0.13181 -6.20970 0.12947 1 343 -6.17233 0.07708 -6.17183 0.07649 No gap Forces in eV/Ang: 0 O -0.00054 0.03772 -0.34124 1 O -0.00001 -0.02714 0.48814 2 O -0.46423 -0.01562 -0.69059 3 O 0.46454 -0.01564 -0.69061 4 O 0.00027 -0.01793 0.01323 5 O -0.00134 0.02092 0.56459 6 O 0.01972 -0.00691 -0.06207 7 O -0.02025 -0.00714 -0.06373 8 O 0.01429 0.01477 -0.01931 9 O -0.00108 0.03016 -0.02475 10 O 0.01867 -0.01478 0.00513 11 O -0.01703 -0.01379 0.00605 12 O -0.00243 -0.00160 -0.03101 13 O 0.01904 0.00017 -0.01565 14 O -0.00013 -0.01920 -0.35961 15 O -0.00014 0.04042 0.43448 16 O -0.46734 0.00665 -0.69525 17 O 0.46725 0.00676 -0.69521 18 O -0.00086 0.00960 -0.09262 19 O -0.00192 -0.11823 0.41069 20 O -0.02255 -0.01761 -0.03404 21 O 0.02203 -0.01812 -0.03591 22 O 0.00152 0.02052 -0.01650 23 O -0.00611 -0.03025 0.15311 24 O -0.01953 0.02850 0.02815 25 O 0.01559 0.02146 0.03027 26 O -0.00263 0.01138 -0.02653 27 O 0.03391 -0.02439 0.01790 28 O -0.03488 -0.01275 0.02619 29 O -0.00022 -0.02850 -0.33515 30 O 0.00015 0.00054 0.50349 31 O -0.45937 0.01008 -0.69478 32 O 0.45955 0.00985 -0.69476 33 O 0.00006 0.00035 0.03349 34 O -0.00398 0.04023 0.49516 35 O 0.02048 0.00525 -0.06305 36 O -0.02111 0.00589 -0.06492 37 O -0.00368 0.03221 -0.00342 38 O 0.00035 -0.04173 -0.01075 39 O 0.01027 0.00832 -0.01172 40 O -0.01496 0.01334 -0.01095 41 O -0.00129 0.02488 0.01632 42 O -0.01934 -0.03919 -0.01096 43 O 0.03541 -0.04395 -0.01050 44 O -0.00004 -0.01428 1.36058 45 O -0.00025 -0.00101 1.35678 46 O 0.00015 0.02098 1.37822 47 Ru -0.00006 0.01476 1.69574 48 Ru -0.00014 0.04555 -2.34719 49 Ru -0.00025 -0.03052 0.17514 50 Ru 0.00111 0.00774 -0.30764 51 Ru -0.00003 -0.00071 0.00537 52 Ru 0.00204 -0.08963 0.01910 53 Ru -0.00346 -0.01693 -0.00466 54 Ru 0.00315 -0.02677 0.00124 55 Ru -0.00005 0.00131 1.72826 56 Ru 0.00006 -0.03916 -2.32065 57 Ru 0.00017 -0.03599 0.24391 58 Ru 0.00195 0.01408 -0.37420 59 Ru -0.00396 0.03724 0.00683 60 Ru 0.00121 0.09410 0.01747 61 Ru 0.00906 -0.02681 -0.10566 62 Ru 0.00007 -0.02066 1.70836 63 Ru -0.00048 -0.01739 -2.35427 64 Ru -0.00053 0.04798 0.15207 65 Ru 0.00206 -0.00946 -0.32196 66 Ru 0.00113 -0.00843 0.01716 67 Ru 0.00162 -0.01126 -0.04112 68 Ru -0.00344 0.03102 0.00665 69 O -0.01303 0.00975 0.03317 70 O 0.00201 -0.01800 -0.07870 71 O -0.02987 -0.01262 -0.01761 72 Ni 0.00022 -0.00776 -0.00670 73 Ni -0.00140 0.00126 -0.01423 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197317 -0.031075 20.149639 ( 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 -0.001466 0.007485 23.374167 ( 0.0000, 0.0000, 0.0000) 9 O 3.196571 0.015969 22.712844 ( 0.0000, 0.0000, 0.0000) 10 O 1.246022 1.541094 21.417971 ( 0.0000, 0.0000, 0.0000) 11 O 5.147530 1.541274 21.416478 ( 0.0000, 0.0000, 0.0000) 12 O -0.008315 0.116364 25.855342 ( 0.0000, 0.0000, 0.0000) 13 O 4.412571 1.563117 24.675282 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197611 3.104051 20.125233 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002311 3.104037 23.373523 ( 0.0000, 0.0000, 0.0000) 23 O 3.197136 3.099486 22.642650 ( 0.0000, 0.0000, 0.0000) 24 O 1.243169 4.655165 21.392991 ( 0.0000, 0.0000, 0.0000) 25 O 5.147549 4.653497 21.391758 ( 0.0000, 0.0000, 0.0000) 26 O -0.004607 3.048673 25.857560 ( 0.0000, 0.0000, 0.0000) 27 O 4.413157 4.660799 24.674807 ( 0.0000, 0.0000, 0.0000) 28 O 1.978199 4.662628 24.672981 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197082 6.240040 20.170995 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003174 6.209441 23.291314 ( 0.0000, 0.0000, 0.0000) 38 O 3.195338 6.192583 22.646391 ( 0.0000, 0.0000, 0.0000) 39 O 1.248150 7.778481 21.419114 ( 0.0000, 0.0000, 0.0000) 40 O 5.141776 7.779448 21.416678 ( 0.0000, 0.0000, 0.0000) 41 O -0.005187 6.228758 25.704514 ( 0.0000, 0.0000, 0.0000) 42 O 4.406334 7.721187 24.594084 ( 0.0000, 0.0000, 0.0000) 43 O 1.987968 7.720365 24.593953 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001806 -0.008168 21.457856 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196706 1.509807 21.413704 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194148 -0.063401 24.843611 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003904 1.566178 24.785749 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001791 3.104138 21.441052 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195971 4.694805 21.404193 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194247 3.120061 24.459185 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002255 6.212555 21.447085 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195925 7.765767 21.447943 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195227 6.206094 24.971014 ( 0.0000, 0.0000, 0.0000) 69 O 3.182645 6.258633 26.652831 ( 0.0000, 0.0000, 0.0000) 70 O 3.197448 -0.034885 26.535797 ( 0.0000, 0.0000, 0.0000) 71 O 1.972409 1.557458 24.679928 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003484 7.731077 24.579001 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003375 4.704781 24.579984 ( 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 18:08:36 -2.01 +inf -521.591380 3 1 -0.0189 iter: 2 18:09:33 -2.45 -2.24 -527.897826 2 1 -0.0293 iter: 3 18:10:30 -2.81 -1.65 -521.163926 3 1 -0.0191 iter: 4 18:11:29 -3.53 -2.74 -521.145972 3 1 -0.0226 iter: 5 18:12:26 -4.09 -2.77 -521.124392 2 1 -0.0269 iter: 6 18:13:24 -4.12 -2.93 -521.112093 3 1 -0.0216 iter: 7 18:14:21 -4.37 -3.06 -521.109679 2 1 -0.0241 iter: 8 18:15:19 -4.84 -3.06 -521.113545 3 1 -0.0198 iter: 9 18:16:16 -4.45 -2.97 -521.101883 2 1 -0.0173 iter: 10 18:17:14 -4.45 -3.23 -521.099939 2 1 -0.0237 iter: 11 18:18:12 -4.47 -3.29 -521.099348 2 1 -0.0250 iter: 12 18:19:10 -4.81 -3.22 -521.098644 2 1 -0.0233 iter: 13 18:20:07 -4.88 -3.28 -521.096762 2 1 -0.0275 iter: 14 18:21:05 -4.60 -3.46 -521.096164 2 1 -0.0185 iter: 15 18:22:07 -4.62 -3.55 -521.096668 2 1 -0.0195 iter: 16 18:23:08 -5.24 -3.43 -521.096839 2 1 -0.0249 iter: 17 18:24:06 -5.20 -3.46 -521.096193 2 1 -0.0283 iter: 18 18:25:04 -5.15 -3.58 -521.096164 2 1 -0.0240 iter: 19 18:26:02 -5.49 -3.62 -521.096184 2 1 -0.0078 iter: 20 18:27:00 -5.75 -3.59 -521.096959 2 1 -0.0075 iter: 21 18:27:57 -6.01 -3.49 -521.096002 2 1 -0.0086 iter: 22 18:28:54 -6.06 -3.74 -521.095944 2 1 -0.0084 iter: 23 18:29:52 -6.06 -3.78 -521.095783 2 1 -0.0106 iter: 24 18:30:50 -5.89 -3.82 -521.096017 2 1 -0.0130 iter: 25 18:31:47 -6.43 -3.65 -521.095691 2 1 -0.0118 iter: 26 18:32:45 -5.98 -3.80 -521.095551 2 1 -0.0149 iter: 27 18:33:43 -5.69 -3.92 -521.095484 2 1 -0.0057 iter: 28 18:34:40 -5.57 -3.96 -521.095659 2 1 -0.0065 iter: 29 18:35:37 -5.96 -3.82 -521.095595 2 1 -0.0052 iter: 30 18:36:35 -5.78 -3.77 -521.095399 2 1 -0.0039 iter: 31 18:37:33 -5.88 -4.11 -521.095406 2 1 -0.0033 iter: 32 18:38:30 -6.06 -4.10 -521.095418 2 1 -0.0041 Converged after 32 iterations. Dipole moment: (-56.999250, -48.024613, -0.346725) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004204) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000282) 1 O ( 0.000000, 0.000000, 0.000180) 2 O ( 0.000000, 0.000000, 0.000366) 3 O ( 0.000000, 0.000000, 0.000366) 4 O ( 0.000000, 0.000000, 0.000086) 5 O ( 0.000000, 0.000000, -0.000314) 6 O ( 0.000000, 0.000000, 0.000050) 7 O ( 0.000000, 0.000000, 0.000050) 8 O ( 0.000000, 0.000000, 0.001139) 9 O ( 0.000000, 0.000000, 0.000848) 10 O ( 0.000000, 0.000000, 0.000047) 11 O ( 0.000000, 0.000000, 0.000050) 12 O ( 0.000000, 0.000000, -0.001695) 13 O ( 0.000000, 0.000000, 0.000703) 14 O ( 0.000000, 0.000000, 0.000214) 15 O ( 0.000000, 0.000000, 0.000158) 16 O ( 0.000000, 0.000000, 0.000390) 17 O ( 0.000000, 0.000000, 0.000390) 18 O ( 0.000000, 0.000000, 0.000044) 19 O ( 0.000000, 0.000000, -0.000176) 20 O ( 0.000000, 0.000000, 0.000023) 21 O ( 0.000000, 0.000000, 0.000022) 22 O ( 0.000000, 0.000000, 0.000800) 23 O ( 0.000000, 0.000000, 0.000984) 24 O ( 0.000000, 0.000000, 0.000030) 25 O ( 0.000000, 0.000000, 0.000038) 26 O ( 0.000000, 0.000000, -0.004360) 27 O ( 0.000000, 0.000000, 0.000598) 28 O ( 0.000000, 0.000000, 0.000605) 29 O ( 0.000000, 0.000000, 0.000309) 30 O ( 0.000000, 0.000000, 0.000134) 31 O ( 0.000000, 0.000000, 0.000355) 32 O ( 0.000000, 0.000000, 0.000356) 33 O ( 0.000000, 0.000000, 0.000081) 34 O ( 0.000000, 0.000000, -0.000252) 35 O ( 0.000000, 0.000000, 0.000051) 36 O ( 0.000000, 0.000000, 0.000050) 37 O ( 0.000000, 0.000000, -0.001307) 38 O ( 0.000000, 0.000000, 0.000390) 39 O ( 0.000000, 0.000000, 0.000168) 40 O ( 0.000000, 0.000000, 0.000171) 41 O ( 0.000000, 0.000000, 0.001123) 42 O ( 0.000000, 0.000000, -0.000222) 43 O ( 0.000000, 0.000000, -0.000217) 44 O ( 0.000000, 0.000000, 0.000018) 45 O ( 0.000000, 0.000000, 0.000043) 46 O ( 0.000000, 0.000000, -0.000055) 47 Ru ( 0.000000, 0.000000, 0.004958) 48 Ru ( 0.000000, 0.000000, 0.000258) 49 Ru ( 0.000000, 0.000000, 0.001027) 50 Ru ( 0.000000, 0.000000, -0.002456) 51 Ru ( 0.000000, 0.000000, 0.005732) 52 Ru ( 0.000000, 0.000000, -0.000580) 53 Ru ( 0.000000, 0.000000, -0.003629) 54 Ru ( 0.000000, 0.000000, -0.003924) 55 Ru ( 0.000000, 0.000000, 0.005288) 56 Ru ( 0.000000, 0.000000, 0.000124) 57 Ru ( 0.000000, 0.000000, 0.001264) 58 Ru ( 0.000000, 0.000000, -0.000908) 59 Ru ( 0.000000, 0.000000, 0.004663) 60 Ru ( 0.000000, 0.000000, -0.002263) 61 Ru ( 0.000000, 0.000000, 0.020405) 62 Ru ( 0.000000, 0.000000, 0.004600) 63 Ru ( 0.000000, 0.000000, -0.000227) 64 Ru ( 0.000000, 0.000000, 0.000324) 65 Ru ( 0.000000, 0.000000, -0.000773) 66 Ru ( 0.000000, 0.000000, 0.005122) 67 Ru ( 0.000000, 0.000000, 0.003181) 68 Ru ( 0.000000, 0.000000, -0.004306) 69 O ( 0.000000, 0.000000, -0.001435) 70 O ( 0.000000, 0.000000, -0.001875) 71 O ( 0.000000, 0.000000, 0.000670) 72 Ni ( 0.000000, 0.000000, -0.019553) 73 Ni ( 0.000000, 0.000000, -0.025281) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +387.760051 Potential: -547.225939 External: +0.000000 XC: -385.380257 Entropy (-ST): -0.441507 Local: +23.971481 -------------------------- Free energy: -521.316171 Extrapolated: -521.095418 Dipole-layer corrected work functions: 5.698969, 6.750903 eV Spin contamination: 0.088116 electrons Fermi level: -6.22494 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31020 0.28208 -6.31580 0.28675 0 341 -6.27179 0.23950 -6.27252 0.24048 0 342 -6.23590 0.18486 -6.23657 0.18598 0 343 -6.15527 0.06630 -6.15485 0.06585 1 340 -6.29099 0.26312 -6.29065 0.26275 1 341 -6.22028 0.15892 -6.21867 0.15624 1 342 -6.20243 0.12978 -6.20036 0.12651 1 343 -6.16701 0.07965 -6.16614 0.07859 No gap Forces in eV/Ang: 0 O -0.00059 0.03651 -0.34408 1 O -0.00037 -0.04298 0.47873 2 O -0.46032 -0.01422 -0.69365 3 O 0.46046 -0.01415 -0.69374 4 O -0.00568 0.27103 0.19878 5 O -0.00339 0.01620 0.54989 6 O 0.03286 -0.01557 -0.06274 7 O -0.03263 -0.01578 -0.06397 8 O -0.01253 0.01852 0.04579 9 O -0.01598 -0.07609 0.31077 10 O -0.17361 0.02896 0.06907 11 O 0.16688 0.02464 0.07755 12 O -0.00648 -0.09727 -0.05038 13 O 0.05424 0.11353 0.02129 14 O -0.00040 -0.02249 -0.36006 15 O -0.00069 0.04649 0.42965 16 O -0.46570 0.00462 -0.69618 17 O 0.46552 0.00474 -0.69625 18 O -0.00912 -0.05498 0.52956 19 O -0.00289 -0.12143 0.39843 20 O -0.01356 0.00215 -0.04092 21 O 0.01322 0.00180 -0.04252 22 O -0.00956 -0.22906 0.16412 23 O -0.01055 -0.05965 -1.11167 24 O 0.07594 -0.01371 0.03407 25 O -0.06275 0.00717 0.03533 26 O -0.00327 -0.14851 -0.14880 27 O -0.20377 0.03849 0.08674 28 O 0.17397 0.00748 0.08477 29 O -0.00019 -0.02707 -0.33691 30 O -0.00005 0.01310 0.48026 31 O -0.45828 0.00990 -0.69371 32 O 0.45846 0.00960 -0.69389 33 O -0.00530 -0.19695 -0.15036 34 O -0.00416 0.03839 0.47897 35 O 0.02373 -0.00360 -0.07279 36 O -0.02438 -0.00338 -0.07462 37 O 0.01317 -0.15600 0.15850 38 O 0.00477 0.14128 0.17015 39 O 0.04810 -0.00663 -0.01997 40 O -0.00598 -0.01100 -0.00424 41 O -0.00342 -0.03666 0.03176 42 O 0.30124 0.03918 -0.07700 43 O -0.39216 0.07321 -0.09518 44 O -0.00027 -0.02676 1.37277 45 O -0.00039 0.00532 1.35651 46 O 0.00011 0.02574 1.39524 47 Ru -0.00008 0.01556 1.69938 48 Ru 0.00046 0.05339 -2.34768 49 Ru 0.00115 -0.05620 0.13835 50 Ru 0.00093 0.01617 -0.32513 51 Ru 0.00506 0.05933 -0.02210 52 Ru 0.00474 0.04649 -0.05442 53 Ru 0.01232 -0.01612 -0.12636 54 Ru -0.00730 0.13871 0.01508 55 Ru -0.00015 0.00010 1.72869 56 Ru 0.00040 -0.05783 -2.31723 57 Ru 0.00224 -0.02018 0.11148 58 Ru 0.00173 0.00413 -0.37696 59 Ru 0.00414 0.01966 -0.04060 60 Ru -0.00455 -0.11497 -0.01560 61 Ru -0.00588 -0.04086 0.41862 62 Ru 0.00016 -0.01938 1.71014 63 Ru -0.00030 -0.00650 -2.34466 64 Ru 0.00052 0.05621 0.19738 65 Ru 0.00176 -0.00474 -0.32104 66 Ru -0.00520 0.03858 -0.04826 67 Ru -0.01127 0.00862 -0.06113 68 Ru 0.02032 -0.12695 0.13550 69 O 0.01166 0.02969 -0.08813 70 O -0.00129 0.06708 0.13548 71 O 0.00099 0.20074 -0.01946 72 Ni 0.01977 0.03018 -0.01780 73 Ni 0.01007 0.11159 -0.04733 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196955 -0.017694 20.156901 ( 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 -0.003305 0.008960 23.376516 ( 0.0000, 0.0000, 0.0000) 9 O 3.195410 0.013941 22.733412 ( 0.0000, 0.0000, 0.0000) 10 O 1.239129 1.543332 21.422450 ( 0.0000, 0.0000, 0.0000) 11 O 5.153846 1.543440 21.421147 ( 0.0000, 0.0000, 0.0000) 12 O -0.009922 0.109487 25.851131 ( 0.0000, 0.0000, 0.0000) 13 O 4.413664 1.571102 24.683169 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196999 3.097302 20.147230 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002061 3.093701 23.379781 ( 0.0000, 0.0000, 0.0000) 23 O 3.196416 3.099113 22.606124 ( 0.0000, 0.0000, 0.0000) 24 O 1.246025 4.651267 21.394743 ( 0.0000, 0.0000, 0.0000) 25 O 5.144861 4.650759 21.393794 ( 0.0000, 0.0000, 0.0000) 26 O -0.004932 3.046997 25.853879 ( 0.0000, 0.0000, 0.0000) 27 O 4.404356 4.662055 24.683704 ( 0.0000, 0.0000, 0.0000) 28 O 1.985298 4.662696 24.681058 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196718 6.229976 20.164563 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003009 6.199953 23.299023 ( 0.0000, 0.0000, 0.0000) 38 O 3.195888 6.200312 22.657953 ( 0.0000, 0.0000, 0.0000) 39 O 1.249725 7.777731 21.418951 ( 0.0000, 0.0000, 0.0000) 40 O 5.141668 7.778181 21.417504 ( 0.0000, 0.0000, 0.0000) 41 O -0.005052 6.226388 25.707455 ( 0.0000, 0.0000, 0.0000) 42 O 4.415559 7.724189 24.594934 ( 0.0000, 0.0000, 0.0000) 43 O 1.974952 7.724644 24.593745 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001663 -0.008154 21.458946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196513 1.510998 21.415511 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193907 -0.063313 24.843453 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004784 1.568495 24.789020 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001612 3.102746 21.441816 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195636 4.690808 21.403569 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193299 3.121150 24.456593 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002204 6.212120 21.448156 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195763 7.766201 21.450683 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195088 6.204577 24.971745 ( 0.0000, 0.0000, 0.0000) 69 O 3.185602 6.262294 26.651105 ( 0.0000, 0.0000, 0.0000) 70 O 3.197006 -0.028246 26.540449 ( 0.0000, 0.0000, 0.0000) 71 O 1.971839 1.570059 24.689943 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003292 7.733018 24.579988 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003317 4.708226 24.581334 ( 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 18:40:42 -2.06 +inf -524.371051 3 1 -0.0195 iter: 2 18:41:40 -1.64 -1.81 -573.313409 37 1 -0.0798 iter: 3 18:42:38 -2.00 -1.31 -522.835960 35 1 -0.0361 iter: 4 18:43:35 -2.49 -2.04 -521.348118 4 1 -0.0426 iter: 5 18:44:33 -2.79 -2.47 -521.209718 3 1 -0.0309 iter: 6 18:45:30 -3.85 -2.72 -521.185964 3 1 -0.0313 iter: 7 18:46:28 -4.04 -2.85 -521.170826 2 1 -0.0286 iter: 8 18:47:25 -4.32 -3.06 -521.167264 3 1 -0.0274 iter: 9 18:48:22 -4.76 -3.06 -521.178850 3 1 -0.0399 iter: 10 18:49:20 -4.49 -2.89 -521.161669 3 1 -0.0340 iter: 11 18:50:17 -4.36 -3.13 -521.158037 2 1 -0.0411 iter: 12 18:51:15 -4.51 -3.28 -521.156777 2 1 -0.0143 iter: 13 18:52:12 -4.74 -3.35 -521.156953 2 1 -0.0193 iter: 14 18:53:10 -5.12 -3.29 -521.156247 2 1 -0.0145 iter: 15 18:54:08 -4.93 -3.37 -521.155820 2 1 -0.0318 iter: 16 18:55:05 -4.68 -3.44 -521.155425 2 1 +0.0004 iter: 17 18:56:02 -4.81 -3.51 -521.155827 2 1 -0.0005 iter: 18 18:57:00 -5.04 -3.46 -521.156789 2 1 +0.0018 iter: 19 18:57:57 -5.34 -3.38 -521.155179 2 1 +0.0069 iter: 20 18:58:54 -5.47 -3.65 -521.155151 2 1 +0.0089 iter: 21 18:59:52 -5.74 -3.69 -521.155085 2 1 +0.0064 iter: 22 19:00:50 -5.98 -3.71 -521.155271 2 1 +0.0001 iter: 23 19:01:47 -6.18 -3.60 -521.154987 2 1 -0.0142 iter: 24 19:02:44 -6.23 -3.73 -521.154867 2 1 -0.0145 iter: 25 19:03:42 -6.04 -3.81 -521.154789 2 1 -0.0194 iter: 26 19:04:39 -5.84 -3.85 -521.154986 2 1 -0.0186 iter: 27 19:05:37 -6.11 -3.66 -521.154755 2 1 -0.0268 iter: 28 19:06:35 -5.98 -3.85 -521.154627 2 1 -0.0285 iter: 29 19:07:32 -5.65 -3.96 -521.154552 2 1 -0.0350 iter: 30 19:08:30 -5.64 -4.00 -521.154615 2 1 -0.0415 iter: 31 19:09:27 -5.86 -3.87 -521.154896 2 1 -0.0422 iter: 32 19:10:24 -5.73 -3.76 -521.154503 2 1 -0.0571 iter: 33 19:11:22 -5.75 -4.12 -521.154507 2 1 -0.0399 iter: 34 19:12:19 -6.13 -4.13 -521.154531 2 1 -0.0652 Converged after 34 iterations. Dipole moment: (-56.806005, -49.558314, -0.349968) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.042483) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000404) 1 O ( 0.000000, 0.000000, -0.000457) 2 O ( 0.000000, 0.000000, 0.000470) 3 O ( 0.000000, 0.000000, 0.000470) 4 O ( 0.000000, 0.000000, -0.000005) 5 O ( 0.000000, 0.000000, -0.000422) 6 O ( 0.000000, 0.000000, 0.000039) 7 O ( 0.000000, 0.000000, 0.000039) 8 O ( 0.000000, 0.000000, 0.001382) 9 O ( 0.000000, 0.000000, 0.000967) 10 O ( 0.000000, 0.000000, 0.000083) 11 O ( 0.000000, 0.000000, 0.000085) 12 O ( 0.000000, 0.000000, -0.004424) 13 O ( 0.000000, 0.000000, 0.000642) 14 O ( 0.000000, 0.000000, 0.000307) 15 O ( 0.000000, 0.000000, -0.000434) 16 O ( 0.000000, 0.000000, 0.000498) 17 O ( 0.000000, 0.000000, 0.000497) 18 O ( 0.000000, 0.000000, -0.000018) 19 O ( 0.000000, 0.000000, -0.000277) 20 O ( 0.000000, 0.000000, 0.000014) 21 O ( 0.000000, 0.000000, 0.000014) 22 O ( 0.000000, 0.000000, 0.001050) 23 O ( 0.000000, 0.000000, 0.000722) 24 O ( 0.000000, 0.000000, 0.000034) 25 O ( 0.000000, 0.000000, 0.000036) 26 O ( 0.000000, 0.000000, -0.003852) 27 O ( 0.000000, 0.000000, 0.000479) 28 O ( 0.000000, 0.000000, 0.000502) 29 O ( 0.000000, 0.000000, 0.000481) 30 O ( 0.000000, 0.000000, -0.000717) 31 O ( 0.000000, 0.000000, 0.000486) 32 O ( 0.000000, 0.000000, 0.000487) 33 O ( 0.000000, 0.000000, 0.000056) 34 O ( 0.000000, 0.000000, -0.000251) 35 O ( 0.000000, 0.000000, 0.000024) 36 O ( 0.000000, 0.000000, 0.000024) 37 O ( 0.000000, 0.000000, -0.000746) 38 O ( 0.000000, 0.000000, 0.000408) 39 O ( 0.000000, 0.000000, 0.000174) 40 O ( 0.000000, 0.000000, 0.000176) 41 O ( 0.000000, 0.000000, 0.001309) 42 O ( 0.000000, 0.000000, 0.000157) 43 O ( 0.000000, 0.000000, 0.000155) 44 O ( 0.000000, 0.000000, -0.003163) 45 O ( 0.000000, 0.000000, -0.003827) 46 O ( 0.000000, 0.000000, -0.001098) 47 Ru ( 0.000000, 0.000000, 0.007281) 48 Ru ( 0.000000, 0.000000, -0.022461) 49 Ru ( 0.000000, 0.000000, 0.001445) 50 Ru ( 0.000000, 0.000000, -0.003100) 51 Ru ( 0.000000, 0.000000, 0.007882) 52 Ru ( 0.000000, 0.000000, -0.000443) 53 Ru ( 0.000000, 0.000000, -0.002404) 54 Ru ( 0.000000, 0.000000, -0.010039) 55 Ru ( 0.000000, 0.000000, 0.007564) 56 Ru ( 0.000000, 0.000000, -0.007329) 57 Ru ( 0.000000, 0.000000, 0.002123) 58 Ru ( 0.000000, 0.000000, -0.001434) 59 Ru ( 0.000000, 0.000000, 0.004673) 60 Ru ( 0.000000, 0.000000, -0.001193) 61 Ru ( 0.000000, 0.000000, 0.019432) 62 Ru ( 0.000000, 0.000000, 0.006047) 63 Ru ( 0.000000, 0.000000, -0.002385) 64 Ru ( 0.000000, 0.000000, 0.000411) 65 Ru ( 0.000000, 0.000000, -0.001054) 66 Ru ( 0.000000, 0.000000, 0.004689) 67 Ru ( 0.000000, 0.000000, 0.001993) 68 Ru ( 0.000000, 0.000000, -0.003563) 69 O ( 0.000000, 0.000000, -0.001506) 70 O ( 0.000000, 0.000000, -0.001619) 71 O ( 0.000000, 0.000000, 0.000628) 72 Ni ( 0.000000, 0.000000, -0.007161) 73 Ni ( 0.000000, 0.000000, -0.029606) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.985220 Potential: -544.925821 External: +0.000000 XC: -384.966951 Entropy (-ST): -0.439116 Local: +23.972580 -------------------------- Free energy: -521.374089 Extrapolated: -521.154531 Dipole-layer corrected work functions: 5.702419, 6.764191 eV Spin contamination: 0.092726 electrons Fermi level: -6.23331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31574 0.27957 -6.32184 0.28485 0 341 -6.27559 0.23322 -6.28392 0.24450 0 342 -6.24539 0.18671 -6.24746 0.19010 0 343 -6.15914 0.06165 -6.16256 0.06515 1 340 -6.29597 0.25929 -6.30391 0.26803 1 341 -6.22939 0.16015 -6.22822 0.15820 1 342 -6.21070 0.12961 -6.21157 0.13100 1 343 -6.17171 0.07528 -6.17432 0.07837 No gap Forces in eV/Ang: 0 O -0.00035 0.03802 -0.34134 1 O -0.00002 -0.02730 0.49430 2 O -0.46166 -0.01538 -0.69650 3 O 0.46193 -0.01539 -0.69650 4 O -0.00203 0.02347 0.03058 5 O -0.00081 0.02700 0.55985 6 O 0.01704 -0.01129 -0.07086 7 O -0.01775 -0.01152 -0.07170 8 O 0.00216 0.01847 0.00904 9 O -0.00408 -0.02045 0.06113 10 O -0.02682 0.02124 -0.00064 11 O 0.02860 0.01861 0.00437 12 O -0.00475 -0.02696 -0.02311 13 O 0.02267 0.01535 0.00013 14 O -0.00018 -0.01932 -0.36154 15 O -0.00014 0.03998 0.44557 16 O -0.46437 0.00655 -0.70095 17 O 0.46425 0.00669 -0.70091 18 O -0.00407 -0.01962 0.09947 19 O -0.00082 -0.12209 0.41669 20 O -0.02172 -0.00880 -0.04358 21 O 0.02106 -0.00953 -0.04477 22 O 0.00421 -0.04271 0.03255 23 O -0.01149 -0.03198 -0.15275 24 O 0.01579 -0.01025 0.00367 25 O -0.01938 -0.00780 0.00488 26 O 0.00229 -0.01202 -0.03285 27 O -0.04846 -0.00074 0.05692 28 O 0.03801 -0.00571 0.05693 29 O -0.00020 -0.02883 -0.33449 30 O 0.00016 0.00120 0.50204 31 O -0.45703 0.00981 -0.70070 32 O 0.45719 0.00958 -0.70066 33 O -0.00101 -0.03259 -0.01823 34 O -0.00417 0.04082 0.49842 35 O 0.02722 0.00114 -0.07662 36 O -0.02803 0.00194 -0.07769 37 O -0.00321 0.00451 0.04527 38 O 0.00357 0.01151 0.02214 39 O 0.00591 0.00109 -0.00402 40 O -0.00044 0.00212 0.00077 41 O -0.00396 0.00380 0.02270 42 O 0.06598 -0.01005 -0.02693 43 O -0.06595 -0.01112 -0.02660 44 O -0.00007 -0.01604 1.35259 45 O -0.00022 -0.00088 1.34945 46 O 0.00013 0.02260 1.37321 47 Ru -0.00011 0.01453 1.69173 48 Ru -0.00003 0.04754 -2.35324 49 Ru -0.00078 -0.02008 0.15155 50 Ru 0.00182 0.00526 -0.31255 51 Ru 0.00139 0.02474 -0.00222 52 Ru 0.00053 0.04388 -0.03629 53 Ru 0.00633 0.00562 -0.00480 54 Ru 0.00248 0.00214 -0.02864 55 Ru -0.00008 0.00129 1.72410 56 Ru 0.00013 -0.04203 -2.32723 57 Ru -0.00037 -0.03899 0.19431 58 Ru 0.00235 0.01894 -0.38252 59 Ru 0.00239 -0.00909 -0.00825 60 Ru -0.00086 -0.03631 -0.00718 61 Ru -0.00127 -0.01421 0.06913 62 Ru 0.00005 -0.02031 1.70333 63 Ru -0.00042 -0.01646 -2.36240 64 Ru -0.00062 0.04024 0.15087 65 Ru 0.00241 -0.01245 -0.33084 66 Ru -0.00169 0.01575 -0.01327 67 Ru -0.00178 -0.01825 -0.00906 68 Ru 0.00537 -0.05680 0.00104 69 O -0.00354 -0.01387 0.04468 70 O 0.00369 0.01274 -0.06088 71 O -0.03530 0.03985 0.00579 72 Ni 0.00193 -0.00311 -0.00615 73 Ni 0.00155 0.01961 -0.00066 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196861 -0.015003 20.158350 ( 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 -0.003638 0.010000 23.377182 ( 0.0000, 0.0000, 0.0000) 9 O 3.195121 0.013203 22.737863 ( 0.0000, 0.0000, 0.0000) 10 O 1.237780 1.544117 21.423260 ( 0.0000, 0.0000, 0.0000) 11 O 5.155073 1.544183 21.422025 ( 0.0000, 0.0000, 0.0000) 12 O -0.010335 0.107970 25.849929 ( 0.0000, 0.0000, 0.0000) 13 O 4.414254 1.572860 24.684474 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196819 3.095490 20.152145 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001876 3.091071 23.381023 ( 0.0000, 0.0000, 0.0000) 23 O 3.196069 3.098759 22.600333 ( 0.0000, 0.0000, 0.0000) 24 O 1.246574 4.650199 21.394979 ( 0.0000, 0.0000, 0.0000) 25 O 5.144208 4.649916 21.394119 ( 0.0000, 0.0000, 0.0000) 26 O -0.004778 3.046956 25.853021 ( 0.0000, 0.0000, 0.0000) 27 O 4.402293 4.662300 24.686425 ( 0.0000, 0.0000, 0.0000) 28 O 1.986897 4.662789 24.683626 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196629 6.227406 20.163369 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003115 6.198345 23.301578 ( 0.0000, 0.0000, 0.0000) 38 O 3.196065 6.201708 22.659733 ( 0.0000, 0.0000, 0.0000) 39 O 1.249917 7.777749 21.419212 ( 0.0000, 0.0000, 0.0000) 40 O 5.141735 7.778121 21.418045 ( 0.0000, 0.0000, 0.0000) 41 O -0.005155 6.225982 25.708723 ( 0.0000, 0.0000, 0.0000) 42 O 4.417825 7.724139 24.595092 ( 0.0000, 0.0000, 0.0000) 43 O 1.972187 7.724746 24.593726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001639 -0.007805 21.459388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196430 1.512144 21.415924 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193923 -0.063648 24.842166 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005001 1.568658 24.789078 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001569 3.102179 21.441858 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195519 4.688925 21.403586 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192965 3.121162 24.457568 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002227 6.212261 21.448846 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195724 7.765920 21.450970 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195126 6.203471 24.972167 ( 0.0000, 0.0000, 0.0000) 69 O 3.186157 6.263448 26.652256 ( 0.0000, 0.0000, 0.0000) 70 O 3.196955 -0.025981 26.538745 ( 0.0000, 0.0000, 0.0000) 71 O 1.970934 1.572836 24.692068 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003272 7.733482 24.580560 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003331 4.708717 24.582257 ( 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 19:14:30 -3.13 +inf -522.474212 3 1 -0.0322 iter: 2 19:15:28 -2.21 -2.04 -543.749804 4 1 -0.0167 iter: 3 19:16:25 -2.35 -1.43 -521.219466 4 1 -0.0504 iter: 4 19:17:22 -3.39 -2.76 -521.172200 3 1 -0.0628 iter: 5 19:18:20 -3.95 -3.12 -521.164732 3 1 -0.0540 iter: 6 19:19:18 -4.46 -3.31 -521.161361 2 1 -0.0539 iter: 7 19:20:15 -4.66 -3.32 -521.160399 2 1 -0.0729 iter: 8 19:21:12 -5.11 -3.46 -521.158572 2 1 -0.0392 iter: 9 19:22:10 -5.23 -3.54 -521.157901 2 1 -0.0221 iter: 10 19:23:07 -5.60 -3.67 -521.157660 2 1 -0.0327 iter: 11 19:24:04 -5.72 -3.73 -521.157630 2 1 +0.0013 iter: 12 19:25:01 -6.37 -3.71 -521.157449 2 1 +0.0035 iter: 13 19:25:59 -6.16 -3.85 -521.157461 2 1 +0.0020 iter: 14 19:26:57 -5.83 -3.82 -521.157411 2 1 +0.0163 iter: 15 19:27:55 -5.87 -3.88 -521.157386 2 1 +0.0132 iter: 16 19:28:52 -5.95 -3.96 -521.157911 2 1 +0.0233 iter: 17 19:29:50 -6.14 -3.62 -521.157293 2 1 +0.0212 iter: 18 19:30:47 -6.44 -4.17 -521.157198 2 1 +0.0333 Converged after 18 iterations. Dipole moment: (-56.764426, -49.970834, -0.351008) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.021917) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000681) 1 O ( 0.000000, 0.000000, 0.000563) 2 O ( 0.000000, 0.000000, 0.000774) 3 O ( 0.000000, 0.000000, 0.000774) 4 O ( 0.000000, 0.000000, 0.000199) 5 O ( 0.000000, 0.000000, -0.000648) 6 O ( 0.000000, 0.000000, 0.000104) 7 O ( 0.000000, 0.000000, 0.000104) 8 O ( 0.000000, 0.000000, 0.002264) 9 O ( 0.000000, 0.000000, 0.001537) 10 O ( 0.000000, 0.000000, 0.000238) 11 O ( 0.000000, 0.000000, 0.000240) 12 O ( 0.000000, 0.000000, -0.008576) 13 O ( 0.000000, 0.000000, 0.001484) 14 O ( 0.000000, 0.000000, 0.000556) 15 O ( 0.000000, 0.000000, 0.000583) 16 O ( 0.000000, 0.000000, 0.000741) 17 O ( 0.000000, 0.000000, 0.000740) 18 O ( 0.000000, 0.000000, 0.000013) 19 O ( 0.000000, 0.000000, -0.000413) 20 O ( 0.000000, 0.000000, 0.000062) 21 O ( 0.000000, 0.000000, 0.000062) 22 O ( 0.000000, 0.000000, 0.001720) 23 O ( 0.000000, 0.000000, 0.001410) 24 O ( 0.000000, 0.000000, 0.000164) 25 O ( 0.000000, 0.000000, 0.000168) 26 O ( 0.000000, 0.000000, -0.008503) 27 O ( 0.000000, 0.000000, 0.001310) 28 O ( 0.000000, 0.000000, 0.001373) 29 O ( 0.000000, 0.000000, 0.000671) 30 O ( 0.000000, 0.000000, 0.000583) 31 O ( 0.000000, 0.000000, 0.000711) 32 O ( 0.000000, 0.000000, 0.000712) 33 O ( 0.000000, 0.000000, 0.000174) 34 O ( 0.000000, 0.000000, -0.000408) 35 O ( 0.000000, 0.000000, 0.000086) 36 O ( 0.000000, 0.000000, 0.000086) 37 O ( 0.000000, 0.000000, -0.001086) 38 O ( 0.000000, 0.000000, 0.000813) 39 O ( 0.000000, 0.000000, 0.000293) 40 O ( 0.000000, 0.000000, 0.000295) 41 O ( 0.000000, 0.000000, 0.001883) 42 O ( 0.000000, 0.000000, 0.000219) 43 O ( 0.000000, 0.000000, 0.000217) 44 O ( 0.000000, 0.000000, 0.001120) 45 O ( 0.000000, 0.000000, 0.000401) 46 O ( 0.000000, 0.000000, 0.000295) 47 Ru ( 0.000000, 0.000000, 0.010224) 48 Ru ( 0.000000, 0.000000, 0.006118) 49 Ru ( 0.000000, 0.000000, 0.001932) 50 Ru ( 0.000000, 0.000000, -0.004349) 51 Ru ( 0.000000, 0.000000, 0.012533) 52 Ru ( 0.000000, 0.000000, -0.002099) 53 Ru ( 0.000000, 0.000000, -0.004320) 54 Ru ( 0.000000, 0.000000, -0.025868) 55 Ru ( 0.000000, 0.000000, 0.010604) 56 Ru ( 0.000000, 0.000000, -0.000188) 57 Ru ( 0.000000, 0.000000, 0.002404) 58 Ru ( 0.000000, 0.000000, -0.001754) 59 Ru ( 0.000000, 0.000000, 0.010734) 60 Ru ( 0.000000, 0.000000, -0.002959) 61 Ru ( 0.000000, 0.000000, 0.044232) 62 Ru ( 0.000000, 0.000000, 0.008136) 63 Ru ( 0.000000, 0.000000, 0.003650) 64 Ru ( 0.000000, 0.000000, 0.000439) 65 Ru ( 0.000000, 0.000000, -0.001072) 66 Ru ( 0.000000, 0.000000, 0.007770) 67 Ru ( 0.000000, 0.000000, 0.004498) 68 Ru ( 0.000000, 0.000000, -0.006841) 69 O ( 0.000000, 0.000000, -0.002566) 70 O ( 0.000000, 0.000000, -0.002660) 71 O ( 0.000000, 0.000000, 0.001456) 72 Ni ( 0.000000, 0.000000, -0.013090) 73 Ni ( 0.000000, 0.000000, -0.046354) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.978515 Potential: -544.965247 External: +0.000000 XC: -384.921502 Entropy (-ST): -0.438547 Local: +23.970309 -------------------------- Free energy: -521.376471 Extrapolated: -521.157198 Dipole-layer corrected work functions: 5.699896, 6.764823 eV Spin contamination: 0.157315 electrons Fermi level: -6.23236 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31486 0.27963 -6.31841 0.28276 0 341 -6.27902 0.23925 -6.27783 0.23762 0 342 -6.24521 0.18797 -6.24584 0.18900 0 343 -6.15813 0.06158 -6.16215 0.06571 1 340 -6.30125 0.26621 -6.29791 0.26256 1 341 -6.23033 0.16328 -6.22656 0.15702 1 342 -6.21370 0.13592 -6.20745 0.12600 1 343 -6.17311 0.07806 -6.17023 0.07467 No gap Forces in eV/Ang: 0 O -0.00054 0.03799 -0.34096 1 O 0.00004 -0.02558 0.48955 2 O -0.46554 -0.01580 -0.69014 3 O 0.46587 -0.01581 -0.69016 4 O 0.00052 0.03611 0.04731 5 O -0.00188 0.02244 0.56166 6 O 0.01881 -0.00640 -0.05988 7 O -0.01942 -0.00674 -0.06201 8 O 0.00763 0.01150 -0.00264 9 O -0.00459 0.02716 0.10245 10 O -0.01656 -0.01253 0.01785 11 O 0.01366 -0.01215 0.01921 12 O -0.00352 -0.03615 -0.03141 13 O 0.02879 0.04126 -0.01260 14 O -0.00010 -0.01782 -0.35982 15 O -0.00007 0.03958 0.44724 16 O -0.46868 0.00687 -0.69461 17 O 0.46858 0.00698 -0.69457 18 O -0.00129 -0.02381 0.03037 19 O -0.00263 -0.11556 0.41028 20 O -0.02374 -0.01970 -0.03194 21 O 0.02318 -0.02010 -0.03426 22 O -0.00084 -0.04317 0.02485 23 O -0.00475 -0.02472 -0.01868 24 O -0.00365 0.01278 0.03255 25 O -0.00020 0.01229 0.03427 26 O -0.00379 -0.01100 -0.01410 27 O -0.02531 0.00157 0.02534 28 O 0.01524 0.00144 0.02687 29 O -0.00015 -0.02941 -0.33493 30 O 0.00017 -0.00035 0.49925 31 O -0.46051 0.01013 -0.69435 32 O 0.46069 0.00991 -0.69432 33 O -0.00061 -0.02997 -0.00577 34 O -0.00417 0.03831 0.50593 35 O 0.01847 0.00578 -0.05997 36 O -0.01912 0.00637 -0.06223 37 O -0.00352 -0.03894 0.02502 38 O 0.00104 0.00459 0.02696 39 O 0.01373 0.00017 -0.00195 40 O -0.00689 0.00201 0.00001 41 O -0.00190 -0.00297 0.01691 42 O 0.02957 -0.01376 -0.00334 43 O -0.03951 -0.01042 -0.00285 44 O 0.00000 -0.01268 1.36366 45 O -0.00022 -0.00171 1.36025 46 O 0.00019 0.02040 1.38147 47 Ru -0.00007 0.01431 1.69561 48 Ru -0.00029 0.04457 -2.34541 49 Ru -0.00030 -0.03044 0.17579 50 Ru 0.00111 0.00474 -0.30814 51 Ru 0.00034 -0.00424 -0.00202 52 Ru 0.00304 -0.11408 0.01173 53 Ru -0.00374 -0.02082 -0.00989 54 Ru 0.00539 -0.02247 -0.01070 55 Ru -0.00005 0.00182 1.72813 56 Ru -0.00001 -0.03681 -2.31995 57 Ru 0.00006 -0.03684 0.24573 58 Ru 0.00185 0.01711 -0.37071 59 Ru -0.00456 0.04718 0.02419 60 Ru 0.00267 0.13398 0.02201 61 Ru 0.01265 -0.02904 -0.09348 62 Ru 0.00006 -0.02074 1.70890 63 Ru -0.00056 -0.01876 -2.35465 64 Ru -0.00053 0.04793 0.15113 65 Ru 0.00199 -0.01045 -0.31878 66 Ru 0.00144 -0.01634 0.01287 67 Ru 0.00098 -0.02122 -0.01447 68 Ru -0.00752 0.04812 0.01928 69 O -0.00256 0.03876 0.00993 70 O -0.00063 0.00511 -0.04891 71 O -0.03130 0.04932 -0.00899 72 Ni 0.00172 -0.00825 -0.00617 73 Ni -0.00123 0.00130 -0.01552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196685 -0.009601 20.161627 ( 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 -0.003738 0.011199 23.377482 ( 0.0000, 0.0000, 0.0000) 9 O 3.194596 0.012315 22.748976 ( 0.0000, 0.0000, 0.0000) 10 O 1.235044 1.545529 21.425660 ( 0.0000, 0.0000, 0.0000) 11 O 5.157547 1.545559 21.424548 ( 0.0000, 0.0000, 0.0000) 12 O -0.011279 0.101331 25.845320 ( 0.0000, 0.0000, 0.0000) 13 O 4.415266 1.577358 24.688844 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196402 3.091991 20.162399 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001429 3.085567 23.383147 ( 0.0000, 0.0000, 0.0000) 23 O 3.195310 3.097900 22.584969 ( 0.0000, 0.0000, 0.0000) 24 O 1.247334 4.648965 21.397629 ( 0.0000, 0.0000, 0.0000) 25 O 5.143319 4.648986 21.397014 ( 0.0000, 0.0000, 0.0000) 26 O -0.004958 3.046607 25.849069 ( 0.0000, 0.0000, 0.0000) 27 O 4.398376 4.661820 24.692679 ( 0.0000, 0.0000, 0.0000) 28 O 1.989819 4.661847 24.689776 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196461 6.222728 20.160421 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003512 6.195374 23.306599 ( 0.0000, 0.0000, 0.0000) 38 O 3.196391 6.205181 22.666137 ( 0.0000, 0.0000, 0.0000) 39 O 1.251068 7.777926 21.418773 ( 0.0000, 0.0000, 0.0000) 40 O 5.141204 7.778205 21.418170 ( 0.0000, 0.0000, 0.0000) 41 O -0.005211 6.225260 25.711328 ( 0.0000, 0.0000, 0.0000) 42 O 4.421904 7.723943 24.595035 ( 0.0000, 0.0000, 0.0000) 43 O 1.966683 7.725113 24.593073 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001602 -0.007748 21.459624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196332 1.510890 21.417066 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193784 -0.065025 24.838754 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005155 1.567903 24.789686 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001558 3.102244 21.442101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195402 4.689446 21.403850 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192608 3.121249 24.450983 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002196 6.212987 21.451148 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195753 7.765234 21.452138 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194882 6.202961 24.973224 ( 0.0000, 0.0000, 0.0000) 69 O 3.187079 6.265037 26.653167 ( 0.0000, 0.0000, 0.0000) 70 O 3.196951 -0.023148 26.535678 ( 0.0000, 0.0000, 0.0000) 71 O 1.969932 1.579156 24.697688 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003321 7.734133 24.580970 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003423 4.709678 24.582860 ( 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 19:32:59 -2.63 +inf -521.359703 3 1 +0.0301 iter: 2 19:33:57 -2.84 -2.44 -524.442737 3 1 -0.0345 iter: 3 19:34:54 -3.07 -1.80 -521.177789 3 1 +0.0401 iter: 4 19:35:51 -3.95 -2.91 -521.165284 3 1 +0.0509 iter: 5 19:36:49 -4.41 -3.07 -521.156976 3 1 +0.0305 iter: 6 19:37:47 -4.87 -3.39 -521.157224 2 1 +0.0429 iter: 7 19:38:44 -5.14 -3.34 -521.156427 2 1 +0.0467 iter: 8 19:39:42 -5.21 -3.34 -521.155135 2 1 +0.0382 iter: 9 19:40:40 -5.23 -3.54 -521.154540 2 1 +0.0253 iter: 10 19:41:38 -5.16 -3.58 -521.154209 2 1 +0.0385 iter: 11 19:42:35 -5.49 -3.68 -521.154229 2 1 +0.0373 iter: 12 19:43:32 -5.67 -3.63 -521.154156 2 1 +0.0635 iter: 13 19:44:30 -5.59 -3.70 -521.154053 2 1 +0.0249 iter: 14 19:45:27 -5.47 -3.81 -521.154295 2 1 +0.0426 iter: 15 19:46:25 -5.57 -3.73 -521.153995 2 1 -0.0190 iter: 16 19:47:23 -5.85 -3.95 -521.154128 2 1 -0.0170 iter: 17 19:48:20 -5.90 -3.83 -521.154055 2 1 -0.0224 iter: 18 19:49:17 -6.06 -3.91 -521.154034 2 1 -0.0393 iter: 19 19:50:15 -6.22 -3.89 -521.154077 2 1 -0.0496 iter: 20 19:51:12 -6.52 -3.93 -521.153978 2 1 -0.0196 iter: 21 19:52:10 -6.77 -4.01 -521.153984 2 1 -0.0123 Converged after 21 iterations. Dipole moment: (-56.689525, -50.419032, -0.353120) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.013005) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000524) 1 O ( 0.000000, 0.000000, 0.000215) 2 O ( 0.000000, 0.000000, 0.000213) 3 O ( 0.000000, 0.000000, 0.000213) 4 O ( 0.000000, 0.000000, 0.000142) 5 O ( 0.000000, 0.000000, -0.000613) 6 O ( 0.000000, 0.000000, 0.000103) 7 O ( 0.000000, 0.000000, 0.000103) 8 O ( 0.000000, 0.000000, 0.001970) 9 O ( 0.000000, 0.000000, 0.001512) 10 O ( 0.000000, 0.000000, 0.000254) 11 O ( 0.000000, 0.000000, 0.000256) 12 O ( 0.000000, 0.000000, -0.006795) 13 O ( 0.000000, 0.000000, 0.001770) 14 O ( 0.000000, 0.000000, 0.000455) 15 O ( 0.000000, 0.000000, 0.000278) 16 O ( 0.000000, 0.000000, 0.000239) 17 O ( 0.000000, 0.000000, 0.000238) 18 O ( 0.000000, 0.000000, -0.000201) 19 O ( 0.000000, 0.000000, -0.000344) 20 O ( 0.000000, 0.000000, 0.000043) 21 O ( 0.000000, 0.000000, 0.000043) 22 O ( 0.000000, 0.000000, 0.001237) 23 O ( 0.000000, 0.000000, 0.001281) 24 O ( 0.000000, 0.000000, 0.000285) 25 O ( 0.000000, 0.000000, 0.000286) 26 O ( 0.000000, 0.000000, -0.011285) 27 O ( 0.000000, 0.000000, 0.001544) 28 O ( 0.000000, 0.000000, 0.001627) 29 O ( 0.000000, 0.000000, 0.000565) 30 O ( 0.000000, 0.000000, 0.000202) 31 O ( 0.000000, 0.000000, 0.000219) 32 O ( 0.000000, 0.000000, 0.000220) 33 O ( 0.000000, 0.000000, 0.000166) 34 O ( 0.000000, 0.000000, -0.000240) 35 O ( 0.000000, 0.000000, 0.000074) 36 O ( 0.000000, 0.000000, 0.000073) 37 O ( 0.000000, 0.000000, -0.001742) 38 O ( 0.000000, 0.000000, 0.000812) 39 O ( 0.000000, 0.000000, 0.000137) 40 O ( 0.000000, 0.000000, 0.000137) 41 O ( 0.000000, 0.000000, 0.003201) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, 0.000563) 45 O ( 0.000000, 0.000000, -0.000170) 46 O ( 0.000000, 0.000000, -0.000408) 47 Ru ( 0.000000, 0.000000, 0.003506) 48 Ru ( 0.000000, 0.000000, 0.002615) 49 Ru ( 0.000000, 0.000000, 0.001180) 50 Ru ( 0.000000, 0.000000, -0.002707) 51 Ru ( 0.000000, 0.000000, 0.008123) 52 Ru ( 0.000000, 0.000000, -0.003862) 53 Ru ( 0.000000, 0.000000, -0.004067) 54 Ru ( 0.000000, 0.000000, -0.030452) 55 Ru ( 0.000000, 0.000000, 0.004052) 56 Ru ( 0.000000, 0.000000, -0.003343) 57 Ru ( 0.000000, 0.000000, 0.001733) 58 Ru ( 0.000000, 0.000000, -0.001031) 59 Ru ( 0.000000, 0.000000, 0.012232) 60 Ru ( 0.000000, 0.000000, -0.003123) 61 Ru ( 0.000000, 0.000000, 0.049074) 62 Ru ( 0.000000, 0.000000, 0.003616) 63 Ru ( 0.000000, 0.000000, 0.001181) 64 Ru ( 0.000000, 0.000000, 0.000365) 65 Ru ( 0.000000, 0.000000, -0.000462) 66 Ru ( 0.000000, 0.000000, 0.003557) 67 Ru ( 0.000000, 0.000000, 0.007276) 68 Ru ( 0.000000, 0.000000, -0.005901) 69 O ( 0.000000, 0.000000, -0.001629) 70 O ( 0.000000, 0.000000, -0.002325) 71 O ( 0.000000, 0.000000, 0.001753) 72 Ni ( 0.000000, 0.000000, -0.018214) 73 Ni ( 0.000000, 0.000000, -0.035843) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.399638 Potential: -544.452091 External: +0.000000 XC: -384.851784 Entropy (-ST): -0.437829 Local: +23.969168 -------------------------- Free energy: -521.372898 Extrapolated: -521.153984 Dipole-layer corrected work functions: 5.699199, 6.770534 eV Spin contamination: 0.140652 electrons Fermi level: -6.23487 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31445 0.27695 -6.32069 0.28255 0 341 -6.27882 0.23554 -6.28155 0.23927 0 342 -6.24816 0.18869 -6.24940 0.19071 0 343 -6.16077 0.06172 -6.16460 0.06566 1 340 -6.30218 0.26450 -6.30301 0.26541 1 341 -6.23244 0.16263 -6.23146 0.16100 1 342 -6.21596 0.13552 -6.21104 0.12770 1 343 -6.17380 0.07590 -6.17267 0.07458 No gap Forces in eV/Ang: 0 O -0.00067 0.03766 -0.34084 1 O 0.00024 -0.01985 0.49169 2 O -0.46449 -0.01631 -0.68896 3 O 0.46489 -0.01633 -0.68892 4 O 0.00390 -0.11423 -0.04895 5 O -0.00244 0.02361 0.56887 6 O 0.01809 -0.00009 -0.05462 7 O -0.01886 -0.00067 -0.05790 8 O 0.01253 -0.00351 -0.03384 9 O 0.01549 0.06971 -0.09371 10 O 0.06033 -0.07076 -0.00353 11 O -0.06434 -0.06574 -0.00769 12 O 0.00551 0.07438 0.03716 13 O -0.00684 -0.02620 -0.06371 14 O 0.00000 -0.01545 -0.36014 15 O 0.00025 0.03727 0.44006 16 O -0.46707 0.00753 -0.69426 17 O 0.46700 0.00759 -0.69419 18 O 0.00611 0.03866 -0.33893 19 O -0.00382 -0.10510 0.41231 20 O -0.02552 -0.03565 -0.02391 21 O 0.02493 -0.03565 -0.02723 22 O -0.00872 0.08877 -0.04185 23 O 0.00955 0.02304 0.51045 24 O -0.04638 0.06594 0.01620 25 O 0.04498 0.05113 0.01280 26 O -0.00261 0.01877 0.08122 27 O 0.11053 -0.03436 -0.05684 28 O -0.08938 -0.01146 -0.04440 29 O -0.00013 -0.02918 -0.33700 30 O 0.00030 -0.00539 0.51572 31 O -0.45846 0.01032 -0.69433 32 O 0.45864 0.01012 -0.69424 33 O 0.00499 0.08830 0.10312 34 O -0.00452 0.03558 0.53506 35 O 0.01347 0.01272 -0.04652 36 O -0.01403 0.01320 -0.04957 37 O -0.00737 0.03326 -0.10304 38 O -0.00710 -0.10651 -0.10544 39 O -0.00545 0.00187 0.00826 40 O -0.00697 0.00833 0.00119 41 O 0.00198 0.01797 -0.01091 42 O -0.13646 -0.04444 0.01668 43 O 0.15533 -0.05141 0.02272 44 O 0.00019 -0.00749 1.36356 45 O -0.00015 -0.00385 1.36507 46 O 0.00023 0.01847 1.37558 47 Ru -0.00006 0.01423 1.69508 48 Ru -0.00068 0.03974 -2.33867 49 Ru -0.00041 -0.03568 0.20346 50 Ru 0.00090 0.00222 -0.30281 51 Ru 0.00090 -0.02518 0.00074 52 Ru 0.00208 -0.22778 0.06230 53 Ru -0.01225 -0.01807 0.03003 54 Ru 0.00763 -0.08296 0.01126 55 Ru -0.00004 0.00239 1.72890 56 Ru -0.00019 -0.02705 -2.31480 57 Ru -0.00026 -0.03846 0.34536 58 Ru 0.00158 0.01937 -0.36208 59 Ru -0.00966 0.07080 0.05747 60 Ru 0.00297 0.23149 0.04786 61 Ru 0.02438 -0.02502 -0.21604 62 Ru 0.00003 -0.02150 1.70992 63 Ru -0.00073 -0.02380 -2.35014 64 Ru -0.00073 0.05434 0.11721 65 Ru 0.00175 -0.01318 -0.31391 66 Ru 0.00609 -0.05120 0.02791 67 Ru 0.00584 -0.01019 -0.02896 68 Ru -0.02191 0.13385 0.00360 69 O -0.01088 0.06176 0.01251 70 O -0.00422 -0.02600 -0.05059 71 O 0.02522 -0.09180 -0.08911 72 Ni -0.00343 -0.03948 -0.00188 73 Ni -0.00548 -0.03442 -0.00600 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196820 -0.014184 20.159110 ( 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 -0.003395 0.010413 23.377023 ( 0.0000, 0.0000, 0.0000) 9 O 3.195032 0.013134 22.741352 ( 0.0000, 0.0000, 0.0000) 10 O 1.237136 1.544340 21.424069 ( 0.0000, 0.0000, 0.0000) 11 O 5.155629 1.544406 21.422868 ( 0.0000, 0.0000, 0.0000) 12 O -0.010624 0.105484 25.848212 ( 0.0000, 0.0000, 0.0000) 13 O 4.414698 1.574337 24.685420 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196690 3.094671 20.154271 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001718 3.089417 23.381539 ( 0.0000, 0.0000, 0.0000) 23 O 3.195793 3.098408 22.596215 ( 0.0000, 0.0000, 0.0000) 24 O 1.246581 4.650291 21.396271 ( 0.0000, 0.0000, 0.0000) 25 O 5.144131 4.650000 21.395493 ( 0.0000, 0.0000, 0.0000) 26 O -0.004879 3.046856 25.851532 ( 0.0000, 0.0000, 0.0000) 27 O 4.401340 4.661686 24.688637 ( 0.0000, 0.0000, 0.0000) 28 O 1.987582 4.662097 24.685945 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196598 6.226577 20.162661 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003349 6.197829 23.302962 ( 0.0000, 0.0000, 0.0000) 38 O 3.196143 6.202403 22.661570 ( 0.0000, 0.0000, 0.0000) 39 O 1.250379 7.777876 21.418953 ( 0.0000, 0.0000, 0.0000) 40 O 5.141447 7.778279 21.417957 ( 0.0000, 0.0000, 0.0000) 41 O -0.005184 6.225913 25.709690 ( 0.0000, 0.0000, 0.0000) 42 O 4.418785 7.723614 24.594848 ( 0.0000, 0.0000, 0.0000) 43 O 1.970871 7.724376 24.593291 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001631 -0.007854 21.459360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196431 1.510295 21.416145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193857 -0.064392 24.840479 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004911 1.567802 24.789075 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001612 3.102730 21.442047 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195521 4.690764 21.403719 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193014 3.120899 24.453426 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002200 6.212606 21.449878 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195771 7.765431 21.451198 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194947 6.203681 24.972848 ( 0.0000, 0.0000, 0.0000) 69 O 3.186217 6.264195 26.652889 ( 0.0000, 0.0000, 0.0000) 70 O 3.196991 -0.025474 26.536711 ( 0.0000, 0.0000, 0.0000) 71 O 1.970618 1.574577 24.693210 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003315 7.733415 24.580528 ( 0.0000, 0.0000, 1.1000) 73 Ni -0.003388 4.708896 24.582163 ( 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 19:54:22 -2.97 +inf -521.240519 3 1 -0.0348 iter: 2 19:55:20 -3.21 -2.62 -522.458016 3 1 -0.0087 iter: 3 19:56:18 -3.50 -2.04 -521.165426 3 1 -0.0161 iter: 4 19:57:15 -4.07 -3.19 -521.162916 2 1 -0.0152 iter: 5 19:58:13 -4.80 -3.29 -521.160881 2 1 -0.0146 iter: 6 19:59:10 -5.01 -3.50 -521.159932 2 1 -0.0122 iter: 7 20:00:07 -5.32 -3.64 -521.159592 2 1 -0.0199 iter: 8 20:01:05 -5.86 -3.60 -521.159561 2 1 -0.0227 iter: 9 20:02:02 -5.82 -3.62 -521.159087 2 1 -0.0343 iter: 10 20:03:00 -5.85 -3.75 -521.158880 2 1 -0.0369 iter: 11 20:03:58 -5.80 -3.75 -521.158608 2 1 -0.0265 iter: 12 20:04:56 -5.69 -3.86 -521.158657 2 1 -0.0273 iter: 13 20:05:53 -5.85 -3.73 -521.158401 2 1 -0.0300 iter: 14 20:06:51 -5.87 -3.91 -521.158461 2 1 -0.0326 iter: 15 20:07:48 -5.66 -3.87 -521.158305 2 1 -0.0281 iter: 16 20:08:46 -6.12 -4.07 -521.158381 2 1 -0.0322 Converged after 16 iterations. Dipole moment: (-56.751536, -49.995004, -0.353554) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.026967) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000249) 1 O ( 0.000000, 0.000000, 0.000145) 2 O ( 0.000000, 0.000000, 0.000101) 3 O ( 0.000000, 0.000000, 0.000101) 4 O ( 0.000000, 0.000000, 0.000159) 5 O ( 0.000000, 0.000000, -0.000507) 6 O ( 0.000000, 0.000000, 0.000101) 7 O ( 0.000000, 0.000000, 0.000101) 8 O ( 0.000000, 0.000000, 0.002018) 9 O ( 0.000000, 0.000000, 0.001292) 10 O ( 0.000000, 0.000000, 0.000194) 11 O ( 0.000000, 0.000000, 0.000198) 12 O ( 0.000000, 0.000000, -0.006073) 13 O ( 0.000000, 0.000000, 0.001570) 14 O ( 0.000000, 0.000000, 0.000171) 15 O ( 0.000000, 0.000000, 0.000054) 16 O ( 0.000000, 0.000000, 0.000180) 17 O ( 0.000000, 0.000000, 0.000179) 18 O ( 0.000000, 0.000000, -0.000054) 19 O ( 0.000000, 0.000000, -0.000251) 20 O ( 0.000000, 0.000000, 0.000028) 21 O ( 0.000000, 0.000000, 0.000028) 22 O ( 0.000000, 0.000000, 0.001492) 23 O ( 0.000000, 0.000000, 0.001282) 24 O ( 0.000000, 0.000000, 0.000187) 25 O ( 0.000000, 0.000000, 0.000192) 26 O ( 0.000000, 0.000000, -0.009635) 27 O ( 0.000000, 0.000000, 0.001652) 28 O ( 0.000000, 0.000000, 0.001713) 29 O ( 0.000000, 0.000000, 0.000350) 30 O ( 0.000000, 0.000000, -0.000078) 31 O ( 0.000000, 0.000000, 0.000117) 32 O ( 0.000000, 0.000000, 0.000118) 33 O ( 0.000000, 0.000000, 0.000253) 34 O ( 0.000000, 0.000000, -0.000192) 35 O ( 0.000000, 0.000000, 0.000080) 36 O ( 0.000000, 0.000000, 0.000079) 37 O ( 0.000000, 0.000000, -0.002165) 38 O ( 0.000000, 0.000000, 0.000813) 39 O ( 0.000000, 0.000000, 0.000249) 40 O ( 0.000000, 0.000000, 0.000252) 41 O ( 0.000000, 0.000000, 0.002053) 42 O ( 0.000000, 0.000000, -0.000120) 43 O ( 0.000000, 0.000000, -0.000118) 44 O ( 0.000000, 0.000000, -0.001135) 45 O ( 0.000000, 0.000000, -0.000409) 46 O ( 0.000000, 0.000000, 0.000271) 47 Ru ( 0.000000, 0.000000, 0.002384) 48 Ru ( 0.000000, 0.000000, -0.007020) 49 Ru ( 0.000000, 0.000000, 0.001503) 50 Ru ( 0.000000, 0.000000, -0.003694) 51 Ru ( 0.000000, 0.000000, 0.009485) 52 Ru ( 0.000000, 0.000000, -0.003215) 53 Ru ( 0.000000, 0.000000, -0.003652) 54 Ru ( 0.000000, 0.000000, -0.023181) 55 Ru ( 0.000000, 0.000000, 0.002632) 56 Ru ( 0.000000, 0.000000, 0.004590) 57 Ru ( 0.000000, 0.000000, 0.001972) 58 Ru ( 0.000000, 0.000000, -0.001009) 59 Ru ( 0.000000, 0.000000, 0.010969) 60 Ru ( 0.000000, 0.000000, -0.004421) 61 Ru ( 0.000000, 0.000000, 0.045780) 62 Ru ( 0.000000, 0.000000, 0.001948) 63 Ru ( 0.000000, 0.000000, -0.001868) 64 Ru ( 0.000000, 0.000000, 0.000352) 65 Ru ( 0.000000, 0.000000, -0.000752) 66 Ru ( 0.000000, 0.000000, 0.004976) 67 Ru ( 0.000000, 0.000000, 0.008127) 68 Ru ( 0.000000, 0.000000, -0.007044) 69 O ( 0.000000, 0.000000, -0.002504) 70 O ( 0.000000, 0.000000, -0.001696) 71 O ( 0.000000, 0.000000, 0.001543) 72 Ni ( 0.000000, 0.000000, -0.024151) 73 Ni ( 0.000000, 0.000000, -0.035692) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.144122 Potential: -545.121966 External: +0.000000 XC: -384.930877 Entropy (-ST): -0.438632 Local: +23.969655 -------------------------- Free energy: -521.377698 Extrapolated: -521.158381 Dipole-layer corrected work functions: 5.697876, 6.770527 eV Spin contamination: 0.134332 electrons Fermi level: -6.23420 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31391 0.27706 -6.32132 0.28367 0 341 -6.27801 0.23534 -6.28263 0.24161 0 342 -6.24654 0.18712 -6.24833 0.19006 0 343 -6.16026 0.06187 -6.16431 0.06605 1 340 -6.30090 0.26383 -6.30322 0.26635 1 341 -6.23127 0.16177 -6.23112 0.16153 1 342 -6.21422 0.13380 -6.21077 0.12831 1 343 -6.17340 0.07621 -6.17283 0.07554 No gap Forces in eV/Ang: 0 O -0.00052 0.03805 -0.34014 1 O 0.00012 -0.02540 0.49171 2 O -0.46243 -0.01589 -0.68982 3 O 0.46276 -0.01590 -0.68980 4 O 0.00070 -0.00836 0.00604 5 O -0.00165 0.02284 0.55939 6 O 0.01661 -0.00899 -0.06355 7 O -0.01724 -0.00933 -0.06537 8 O 0.00635 0.00655 -0.01017 9 O 0.00344 0.02119 0.01479 10 O -0.00031 -0.00904 0.00088 11 O -0.00060 -0.00895 0.00123 12 O -0.00054 -0.01608 -0.00952 13 O 0.01645 0.01129 -0.02352 14 O -0.00017 -0.01808 -0.35978 15 O 0.00007 0.03987 0.44353 16 O -0.46504 0.00697 -0.69440 17 O 0.46495 0.00707 -0.69436 18 O 0.00063 0.00399 -0.01896 19 O -0.00218 -0.11369 0.41239 20 O -0.02357 -0.01649 -0.03468 21 O 0.02297 -0.01682 -0.03657 22 O -0.00022 -0.01385 -0.00350 23 O 0.00270 -0.00943 0.01110 24 O -0.00661 0.01304 0.01272 25 O 0.00410 0.01036 0.01264 26 O 0.00050 -0.01011 -0.00407 27 O -0.00527 -0.00576 0.01153 28 O 0.00450 -0.00488 0.01165 29 O -0.00017 -0.02859 -0.33463 30 O 0.00024 -0.00135 0.50371 31 O -0.45700 0.01014 -0.69420 32 O 0.45717 0.00992 -0.69415 33 O 0.00073 0.00692 0.01086 34 O -0.00431 0.04064 0.51306 35 O 0.02262 0.00482 -0.06309 36 O -0.02325 0.00536 -0.06484 37 O -0.00524 -0.00740 0.01827 38 O -0.00034 -0.01156 -0.01323 39 O 0.00145 0.00204 -0.00024 40 O -0.00050 0.00391 -0.00043 41 O -0.00245 -0.00259 0.00580 42 O 0.00259 -0.00861 -0.01315 43 O 0.00153 -0.00856 -0.00988 44 O 0.00002 -0.01312 1.37148 45 O -0.00019 -0.00133 1.37057 46 O 0.00016 0.02102 1.38779 47 Ru -0.00008 0.01436 1.69300 48 Ru -0.00032 0.04414 -2.33158 49 Ru -0.00098 -0.01746 0.16438 50 Ru 0.00163 0.00426 -0.30667 51 Ru 0.00209 0.01067 0.00252 52 Ru -0.00120 0.01837 -0.03004 53 Ru 0.00421 -0.00716 -0.02412 54 Ru 0.00316 0.01240 -0.00179 55 Ru -0.00005 0.00184 1.72625 56 Ru -0.00005 -0.03739 -2.30803 57 Ru -0.00094 -0.04425 0.23252 58 Ru 0.00229 0.02070 -0.37351 59 Ru 0.00089 -0.00765 0.01908 60 Ru -0.00108 -0.02527 -0.00047 61 Ru 0.00067 -0.00238 0.02693 62 Ru 0.00005 -0.02079 1.70576 63 Ru -0.00057 -0.01781 -2.34320 64 Ru -0.00112 0.04001 0.14717 65 Ru 0.00230 -0.01500 -0.31985 66 Ru -0.00011 -0.00070 -0.00358 67 Ru -0.00105 -0.00758 -0.00049 68 Ru 0.00250 -0.02779 0.03270 69 O -0.00268 0.01649 -0.00030 70 O 0.00043 0.00065 -0.03437 71 O -0.01105 0.00070 -0.02716 72 Ni 0.00051 -0.01217 0.00812 73 Ni -0.00033 0.00342 0.01437 Writing to Ni-AC4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.777 3.776 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 429.992 429.992 0.6% | Hamiltonian: 18.298 0.016 0.0% | Atomic: 0.015 0.015 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.019 0.019 0.0% | Communicate: 8.565 8.565 0.0% | Hartree integrate/restrict: 0.154 0.154 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.611 1.673 0.0% | Communicate bwd 0: 0.701 0.701 0.0% | Communicate bwd 1: 0.663 0.663 0.0% | Communicate fwd 0: 0.503 0.503 0.0% | Communicate fwd 1: 0.581 0.581 0.0% | fft: 0.232 0.232 0.0% | fft2: 0.258 0.258 0.0% | XC 3D grid: 4.897 4.897 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 8.862 0.968 0.0% | LCAO eigensolver: 2.448 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.568 1.568 0.0% | Orbital Layouts: 0.868 0.868 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.008 0.008 0.0% | LCAO to grid: 4.373 4.373 0.0% | Set positions (LCAO WFS): 1.073 0.764 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.113 0.113 0.0% | mktci: 0.192 0.192 0.0% | Redistribute: 0.038 0.038 0.0% | SCF-cycle: 74649.975 2.361 0.0% | Davidson: 73561.334 13430.010 17.5% |------| Apply hamiltonian: 2165.198 2165.198 2.8% || Subspace diag: 10778.178 0.656 0.0% | calc_h_matrix: 3888.700 2573.070 3.3% || Apply hamiltonian: 1315.631 1315.631 1.7% || diagonalize: 814.287 814.287 1.1% | rotate_psi: 6074.535 6074.535 7.9% |--| calc. matrices: 28760.022 20144.877 26.2% |---------| Apply hamiltonian: 8615.145 8615.145 11.2% |---| diagonalize: 6362.449 6362.449 8.3% |--| rotate_psi: 12065.477 12065.477 15.7% |-----| Density: 161.258 0.040 0.0% | Atomic density matrices: 22.801 22.801 0.0% | Mix: 9.009 9.009 0.0% | Multipole moments: 0.866 0.866 0.0% | Pseudo density: 128.543 128.502 0.2% | Symmetrize density: 0.041 0.041 0.0% | Hamiltonian: 730.193 0.591 0.0% | Atomic: 0.618 0.608 0.0% | XC Correction: 0.010 0.010 0.0% | Calculate atomic Hamiltonians: 0.726 0.726 0.0% | Communicate: 341.377 341.377 0.4% | Hartree integrate/restrict: 5.876 5.876 0.0% | Poisson: 184.055 66.839 0.1% | Communicate bwd 0: 28.338 28.338 0.0% | Communicate bwd 1: 26.594 26.594 0.0% | Communicate fwd 0: 20.063 20.063 0.0% | Communicate fwd 1: 23.309 23.309 0.0% | fft: 9.074 9.074 0.0% | fft2: 9.839 9.839 0.0% | XC 3D grid: 196.210 196.210 0.3% | vbar: 0.741 0.741 0.0% | Orthonormalize: 194.829 0.025 0.0% | calc_s_matrix: 32.100 32.100 0.0% | inverse-cholesky: 84.157 84.157 0.1% | projections: 0.005 0.005 0.0% | rotate_psi_s: 78.541 78.541 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1703.642 1703.642 2.2% || ------------------------------------------------------------------- Total: 76814.584 100.0% Memory usage: 488.43 MiB Date: Sat Sep 10 20:09:01 2022