___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Fri Jun 10 23:47:29 2022 Arch: x86_64 Pid: 36994 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: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} 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 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization 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 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization 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 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2898519.016369 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 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: 4e-08 eV^2 Maximum number of iterations: 1500 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: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 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: 103.37 MiB Calculator: 235.16 MiB Density: 6.67 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 226.67 MiB Arrays psit_nG: 148.36 MiB Eigensolver: 77.23 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1360 Number of bands in calculation: 422 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 422 bands from LCAO basis set HO ORu O O O Ni ONi O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191108 -0.000064 20.167518 ( 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 0.000212 0.039367 23.387927 ( 0.0000, 0.0000, 0.0000) 9 O 3.187500 0.007161 22.766191 ( 0.0000, 0.0000, 0.0000) 10 O 1.242869 1.548702 21.414169 ( 0.0000, 0.0000, 0.0000) 11 O 5.136106 1.548553 21.410969 ( 0.0000, 0.0000, 0.0000) 12 O -0.002931 0.030889 25.740609 ( 0.0000, 0.0000, 0.0000) 13 O 4.416691 1.601877 24.687693 ( 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 3.190831 3.113478 20.172870 ( 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 0.002704 3.086418 23.334318 ( 0.0000, 0.0000, 0.0000) 23 O 3.186747 3.118750 22.713143 ( 0.0000, 0.0000, 0.0000) 24 O 1.238420 4.671189 21.422520 ( 0.0000, 0.0000, 0.0000) 25 O 5.145336 4.670823 21.420865 ( 0.0000, 0.0000, 0.0000) 26 O -0.004952 3.080536 25.836360 ( 0.0000, 0.0000, 0.0000) 27 O 4.399086 4.691854 24.678490 ( 0.0000, 0.0000, 0.0000) 28 O 1.986333 4.697340 24.706934 ( 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 3.191272 6.225843 20.174859 ( 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 -0.004550 6.276236 23.401233 ( 0.0000, 0.0000, 0.0000) 38 O 3.190069 6.227005 22.568204 ( 0.0000, 0.0000, 0.0000) 39 O 1.227102 7.786068 21.427282 ( 0.0000, 0.0000, 0.0000) 40 O 5.153198 7.785716 21.424771 ( 0.0000, 0.0000, 0.0000) 41 O -0.160793 6.204399 26.002338 ( 0.0000, 0.0000, 0.0000) 42 O 4.408375 7.759533 24.706474 ( 0.0000, 0.0000, 0.0000) 43 O 1.976575 7.748496 24.726819 ( 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 -0.008138 0.006415 21.413450 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187927 1.557479 21.480982 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199828 -0.025908 24.911700 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000801 1.632168 24.693941 ( 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 -0.006804 3.117240 21.429237 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190593 4.641712 21.452005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196154 3.199177 24.980090 ( 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 -0.006693 6.217592 21.453837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190296 7.813244 21.460694 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006116 7.789789 24.662660 ( 0.0000, 0.0000, 0.0000) 69 O 3.209301 3.095470 26.662341 ( 0.0000, 0.0000, 0.0000) 70 O 3.208849 0.072267 26.604479 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.192791 6.208006 24.539287 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004485 4.627934 24.637137 ( 0.0000, 0.0000, 2.8000) 73 O 1.978855 1.602834 24.693570 ( 0.0000, 0.0000, 0.0000) 74 O 0.756328 6.267451 27.108320 ( 0.0000, 0.0000, 0.0000) 75 H 0.302391 5.675861 27.746387 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:49:41 +0.45 +inf -669.492762 3 1 +0.0605 iter: 2 23:50:46 +0.47 -1.08 -1257.839269 37 1 +0.2785 iter: 3 23:51:50 -0.04 -0.81 -630.876748 38 1 +0.8208 iter: 4 23:52:54 -0.64 -1.12 -562.390219 4 1 +1.9165 iter: 5 23:54:00 -0.19 -1.28 -667.823759 33 1 +1.4702 iter: 6 23:55:06 -0.78 -1.13 -566.866548 4 1 +0.1474 iter: 7 23:56:11 -1.27 -1.29 -552.725175 36 1 +0.2841 iter: 8 23:57:16 -1.20 -1.39 -569.155133 38 1 +0.4447 iter: 9 23:58:22 -1.30 -1.30 -539.460231 37 1 +1.5233 iter: 10 23:59:29 -1.54 -1.46 -539.739212 3 1 +1.7058 iter: 11 00:00:35 -1.78 -1.45 -535.778871 4 1 +1.6696 iter: 12 00:01:40 -1.79 -1.52 -537.513228 3 1 +1.1756 iter: 13 00:02:46 -1.99 -1.51 -533.942831 4 1 +1.4390 iter: 14 00:03:52 -2.06 -1.58 -534.091234 3 1 +2.4977 iter: 15 00:04:58 -2.41 -1.59 -532.644192 4 1 +2.3943 iter: 16 00:06:05 -2.09 -1.66 -532.156411 3 1 +2.1291 iter: 17 00:07:12 -1.94 -1.82 -537.533048 4 1 +2.3664 iter: 18 00:08:17 -2.21 -1.65 -533.085474 4 1 +1.5131 iter: 19 00:09:24 -2.39 -1.92 -533.258850 4 1 +1.2652 iter: 20 00:10:31 -2.63 -1.93 -532.368426 3 1 +1.4355 iter: 21 00:11:38 -2.81 -2.16 -532.897238 4 1 +1.1729 iter: 22 00:12:43 -2.93 -2.12 -531.944853 3 1 +1.5365 iter: 23 00:13:50 -3.13 -2.46 -531.839728 3 1 +1.7843 iter: 24 00:14:56 -3.49 -2.52 -531.851411 3 1 +1.6521 iter: 25 00:16:03 -3.61 -2.57 -531.999875 3 1 +1.4347 iter: 26 00:17:09 -3.97 -2.43 -531.896154 3 1 +1.4845 iter: 27 00:18:14 -4.19 -2.56 -531.903097 3 1 +1.5041 iter: 28 00:19:21 -4.28 -2.52 -531.841138 3 1 +1.5808 iter: 29 00:20:28 -4.47 -2.67 -531.845472 2 1 +1.5675 iter: 30 00:21:33 -4.03 -2.69 -531.818770 3 1 +1.8012 iter: 31 00:22:41 -3.95 -2.61 -531.870352 3 1 +1.5919 iter: 32 00:23:47 -3.90 -2.66 -531.823910 3 1 +1.5812 iter: 33 00:24:53 -3.74 -2.84 -531.788836 3 1 +1.6894 iter: 34 00:25:59 -4.24 -2.96 -531.797000 3 1 +1.7434 iter: 35 00:27:07 -4.42 -2.91 -531.817918 2 1 +1.6393 iter: 36 00:28:14 -4.60 -2.99 -531.801097 3 1 +1.6916 iter: 37 00:29:21 -4.86 -3.35 -531.799346 2 1 +1.7455 iter: 38 00:30:28 -5.38 -3.62 -531.804073 2 1 +1.7441 iter: 39 00:31:35 -5.48 -3.49 -531.796851 3 1 +1.7836 iter: 40 00:32:42 -5.70 -3.65 -531.798882 3 1 +1.7995 iter: 41 00:33:50 -6.07 -3.75 -531.800314 2 1 +1.8020 iter: 42 00:34:56 -6.11 -3.75 -531.799624 2 1 +1.8215 iter: 43 00:36:04 -6.16 -3.85 -531.799445 2 1 +1.8441 iter: 44 00:37:10 -6.12 -3.90 -531.804374 2 1 +1.8433 iter: 45 00:38:16 -6.02 -3.67 -531.802157 2 1 +1.8794 iter: 46 00:39:23 -5.77 -4.00 -531.802718 2 1 +1.9320 iter: 47 00:40:29 -5.85 -3.95 -531.802735 2 1 +1.9547 iter: 48 00:41:35 -5.96 -4.14 -531.804196 2 1 +1.9797 iter: 49 00:42:40 -6.03 -4.29 -531.804467 2 1 +2.0116 iter: 50 00:43:47 -6.20 -4.27 -531.805352 2 1 +2.0315 iter: 51 00:44:53 -6.32 -4.32 -531.805818 2 1 +2.0507 iter: 52 00:45:59 -6.30 -4.33 -531.807070 2 1 +2.0851 iter: 53 00:47:06 -5.82 -4.35 -531.810856 2 1 +2.1527 iter: 54 00:48:13 -5.64 -4.29 -531.812109 2 1 +2.2071 iter: 55 00:49:20 -5.68 -4.42 -531.813417 2 1 +2.2527 iter: 56 00:50:26 -5.90 -4.43 -531.813605 2 1 +2.2751 iter: 57 00:51:32 -5.92 -4.38 -531.815740 2 1 +2.3180 iter: 58 00:52:38 -5.57 -4.42 -531.819561 2 1 +2.4104 iter: 59 00:53:44 -5.42 -4.21 -531.821946 2 1 +2.4645 iter: 60 00:54:50 -5.62 -4.31 -531.822122 2 1 +2.4815 iter: 61 00:55:57 -5.95 -4.26 -531.821364 2 1 +2.4823 iter: 62 00:57:04 -6.26 -4.20 -531.819329 2 1 +2.4565 iter: 63 00:58:11 -5.55 -4.22 -531.826344 2 1 +2.5323 iter: 64 00:59:18 -5.48 -4.25 -531.829121 2 1 +2.6146 iter: 65 01:00:24 -5.60 -3.91 -531.825281 2 1 +2.6247 iter: 66 01:01:30 -5.87 -3.68 -531.828465 2 1 +2.6571 iter: 67 01:02:37 -5.88 -3.79 -531.829690 2 1 +2.6882 iter: 68 01:03:43 -6.22 -3.75 -531.828818 2 1 +2.6899 iter: 69 01:04:48 -5.51 -3.72 -531.838538 2 1 +2.7581 iter: 70 01:05:54 -5.49 -3.96 -531.841048 2 1 +2.8119 iter: 71 01:07:00 -5.38 -3.94 -531.844763 2 1 +2.9099 iter: 72 01:08:06 -5.20 -3.91 -531.835916 2 1 +2.8361 iter: 73 01:09:13 -5.76 -3.89 -531.841191 2 1 +2.8581 iter: 74 01:10:19 -4.59 -3.99 -531.856963 2 1 +3.1562 iter: 75 01:11:26 -4.73 -3.60 -531.863979 2 1 +3.2752 iter: 76 01:12:33 -4.48 -3.56 -531.841310 2 1 +3.0531 iter: 77 01:13:39 -4.67 -3.76 -531.835727 2 1 +2.9005 iter: 78 01:14:45 -5.03 -3.86 -531.843281 2 1 +2.9240 iter: 79 01:15:51 -5.35 -3.85 -531.836793 2 1 +2.8482 iter: 80 01:16:57 -5.46 -3.84 -531.844110 2 1 +2.8587 iter: 81 01:18:03 -5.38 -3.86 -531.848099 2 1 +2.9567 iter: 82 01:19:09 -4.65 -3.88 -531.862166 2 1 +3.2140 iter: 83 01:20:15 -4.44 -3.72 -531.874221 2 1 +3.4272 iter: 84 01:21:21 -4.68 -3.54 -531.875706 2 1 +3.4649 iter: 85 01:22:28 -4.99 -3.48 -531.870940 2 1 +3.4166 iter: 86 01:23:34 -5.68 -3.59 -531.870056 2 1 +3.3870 iter: 87 01:24:40 -5.06 -3.63 -531.880652 2 1 +3.5002 iter: 88 01:25:47 -4.92 -3.67 -531.886543 2 1 +3.6221 iter: 89 01:26:54 -5.00 -3.61 -531.883443 3 1 +3.6990 iter: 90 01:28:01 -4.89 -3.21 -531.880373 2 1 +3.5524 iter: 91 01:29:08 -5.46 -3.72 -531.879698 2 1 +3.5345 iter: 92 01:30:14 -3.69 -3.67 -531.774599 3 1 +2.7904 iter: 93 01:31:20 -3.18 -3.59 -531.831544 3 1 +3.7155 iter: 94 01:32:26 -3.57 -3.74 -531.887014 2 1 +4.0219 iter: 95 01:33:33 -3.78 -3.67 -531.890895 3 1 +3.8187 iter: 96 01:34:39 -4.17 -3.59 -531.879095 2 1 +3.5851 iter: 97 01:35:46 -4.26 -3.70 -531.892125 3 1 +3.8797 iter: 98 01:36:53 -4.26 -3.29 -531.880423 3 1 +3.6435 iter: 99 01:38:00 -4.82 -3.61 -531.884733 2 1 +3.5615 iter: 100 01:39:07 -5.17 -3.99 -531.887227 2 1 +3.5767 iter: 101 01:40:13 -5.56 -4.10 -531.889037 2 1 +3.5993 iter: 102 01:41:21 -5.90 -4.10 -531.889905 2 1 +3.6147 iter: 103 01:42:28 -6.47 -4.06 -531.889889 2 1 +3.6164 iter: 104 01:43:36 -6.40 -4.03 -531.893219 2 1 +3.5805 iter: 105 01:44:43 -5.90 -3.80 -531.890558 2 1 +3.6326 iter: 106 01:45:49 -5.96 -3.93 -531.892087 2 1 +3.6589 iter: 107 01:46:56 -6.06 -3.95 -531.892718 2 1 +3.6733 iter: 108 01:48:03 -6.05 -3.96 -531.893985 2 1 +3.6866 iter: 109 01:49:10 -5.95 -4.07 -531.892826 2 1 +3.6704 iter: 110 01:50:17 -5.93 -4.10 -531.896700 2 1 +3.6219 iter: 111 01:51:24 -5.75 -3.73 -531.893330 2 1 +3.6635 iter: 112 01:52:31 -6.07 -4.11 -531.894756 2 1 +3.6886 iter: 113 01:53:37 -6.09 -4.13 -531.895844 2 1 +3.7055 iter: 114 01:54:44 -6.44 -4.15 -531.895958 2 1 +3.7072 iter: 115 01:55:51 -6.34 -4.21 -531.895237 2 1 +3.6950 iter: 116 01:56:58 -5.93 -4.20 -531.903592 2 1 +3.6160 iter: 117 01:58:05 -5.76 -3.45 -531.894866 2 1 +3.6650 iter: 118 01:59:13 -6.32 -4.34 -531.894951 2 1 +3.6836 iter: 119 02:00:19 -6.66 -4.24 -531.895260 2 1 +3.6870 iter: 120 02:01:26 -7.06 -4.26 -531.895305 2 1 +3.6892 iter: 121 02:02:33 -7.34 -4.26 -531.894997 2 1 +3.6917 iter: 122 02:03:39 -7.38 -4.19 -531.894884 2 1 +3.7012 iter: 123 02:04:47 -6.88 -4.02 -531.895321 2 1 +3.6934 iter: 124 02:05:54 -6.70 -4.16 -531.895273 2 1 +3.6948 iter: 125 02:07:01 -6.37 -4.09 -531.896359 2 1 +3.6917 iter: 126 02:08:07 -6.14 -4.24 -531.897730 2 1 +3.7026 iter: 127 02:09:14 -5.61 -4.34 -531.900993 2 1 +3.7224 iter: 128 02:10:20 -5.71 -4.51 -531.901300 2 1 +3.7335 iter: 129 02:11:28 -5.84 -4.49 -531.902233 2 1 +3.7425 iter: 130 02:12:34 -6.29 -4.61 -531.902078 2 1 +3.7458 iter: 131 02:13:41 -6.70 -4.55 -531.901704 2 1 +3.7502 iter: 132 02:14:48 -6.74 -4.34 -531.903112 2 1 +3.7522 iter: 133 02:15:55 -6.46 -4.65 -531.904066 2 1 +3.7597 iter: 134 02:17:01 -6.41 -4.68 -531.904686 2 1 +3.7658 iter: 135 02:18:08 -6.72 -4.65 -531.904250 2 1 +3.7671 iter: 136 02:19:16 -7.35 -4.53 -531.904229 2 1 +3.7679 iter: 137 02:20:23 -7.28 -4.50 -531.904726 2 1 +3.7717 iter: 138 02:21:30 -6.99 -4.52 -531.903737 2 1 +3.7690 iter: 139 02:22:38 -6.51 -4.38 -531.905137 2 1 +3.7804 iter: 140 02:23:44 -6.05 -4.33 -531.907451 2 1 +3.7921 iter: 141 02:24:52 -6.08 -4.65 -531.908234 2 1 +3.7985 iter: 142 02:25:59 -6.30 -4.57 -531.907286 2 1 +3.7944 iter: 143 02:27:07 -6.98 -4.54 -531.907208 2 1 +3.7917 iter: 144 02:28:15 -7.28 -4.56 -531.907638 2 1 +3.7956 iter: 145 02:29:22 -7.00 -4.58 -531.908447 2 1 +3.7980 iter: 146 02:30:30 -6.67 -4.54 -531.909236 2 1 +3.8072 iter: 147 02:31:38 -6.31 -4.54 -531.910395 2 1 +3.8186 iter: 148 02:32:46 -6.38 -4.52 -531.910164 2 1 +3.8102 iter: 149 02:33:54 -6.32 -4.38 -531.908555 2 1 +3.7987 iter: 150 02:35:02 -6.08 -4.50 -531.907427 2 1 +3.7759 iter: 151 02:36:09 -6.23 -4.27 -531.906331 2 1 +3.7840 iter: 152 02:37:17 -6.36 -4.36 -531.905731 2 1 +3.7797 iter: 153 02:38:25 -6.40 -4.45 -531.904583 2 1 +3.7691 iter: 154 02:39:33 -6.33 -4.49 -531.904020 2 1 +3.7593 iter: 155 02:40:40 -6.60 -4.54 -531.904197 2 1 +3.7586 iter: 156 02:41:48 -6.58 -4.54 -531.904467 2 1 +3.7569 iter: 157 02:42:57 -6.87 -4.56 -531.904881 2 1 +3.7636 iter: 158 02:44:05 -6.95 -4.38 -531.904251 2 1 +3.7562 iter: 159 02:45:12 -6.79 -4.46 -531.904609 2 1 +3.7416 iter: 160 02:46:19 -5.73 -4.25 -531.906904 2 1 +3.7778 iter: 161 02:47:26 -5.70 -4.60 -531.909000 2 1 +3.8070 iter: 162 02:48:34 -5.86 -4.40 -531.909118 2 1 +3.8149 iter: 163 02:49:41 -6.19 -4.29 -531.909302 2 1 +3.8170 iter: 164 02:50:48 -6.55 -4.33 -531.909573 2 1 +3.8208 iter: 165 02:51:55 -6.93 -4.26 -531.909644 2 1 +3.8229 iter: 166 02:53:03 -6.62 -4.25 -531.910414 2 1 +3.8337 iter: 167 02:54:11 -5.85 -4.22 -531.911425 2 1 +3.8436 iter: 168 02:55:18 -5.91 -4.38 -531.910025 2 1 +3.8171 iter: 169 02:56:26 -6.19 -4.39 -531.911102 2 1 +3.8309 iter: 170 02:57:32 -6.28 -4.46 -531.911836 2 1 +3.8370 iter: 171 02:58:41 -6.54 -4.40 -531.911876 2 1 +3.8387 iter: 172 02:59:48 -6.32 -4.36 -531.912254 2 1 +3.8509 iter: 173 03:00:56 -6.34 -4.36 -531.911488 2 1 +3.8346 iter: 174 03:02:05 -6.54 -4.35 -531.910304 2 1 +3.8342 iter: 175 03:03:12 -6.63 -4.24 -531.911709 2 1 +3.8254 iter: 176 03:04:19 -6.41 -4.37 -531.910118 2 1 +3.8125 iter: 177 03:05:27 -6.47 -4.47 -531.909591 2 1 +3.8067 iter: 178 03:06:33 -6.45 -4.56 -531.908626 2 1 +3.7974 iter: 179 03:07:40 -6.51 -4.55 -531.908213 2 1 +3.7925 iter: 180 03:08:47 -6.55 -4.54 -531.909537 2 1 +3.7931 iter: 181 03:09:54 -6.95 -4.53 -531.908476 2 1 +3.7937 iter: 182 03:11:02 -6.90 -4.45 -531.909533 2 1 +3.7947 iter: 183 03:12:11 -7.21 -4.70 -531.909456 2 1 +3.7914 iter: 184 03:13:19 -7.27 -4.71 -531.909686 2 1 +3.7901 iter: 185 03:14:26 -7.18 -4.73 -531.910055 2 1 +3.7894 iter: 186 03:15:34 -6.78 -4.76 -531.910880 2 1 +3.7922 iter: 187 03:16:41 -6.46 -4.76 -531.911358 2 1 +3.7960 iter: 188 03:17:48 -6.37 -4.55 -531.912305 2 1 +3.7930 iter: 189 03:18:55 -6.56 -4.84 -531.912618 2 1 +3.7917 iter: 190 03:20:02 -6.77 -4.84 -531.913083 2 1 +3.7911 iter: 191 03:21:10 -6.30 -4.83 -531.914201 1 1 +3.7910 iter: 192 03:22:16 -6.16 -5.01 -531.915040 2 1 +3.7911 iter: 193 03:23:23 -6.29 -4.98 -531.915302 2 1 +3.7927 iter: 194 03:24:29 -6.36 -4.91 -531.915609 2 1 +3.7952 iter: 195 03:25:36 -6.72 -4.73 -531.915699 2 1 +3.7951 iter: 196 03:26:43 -7.24 -4.74 -531.915886 2 1 +3.7947 iter: 197 03:27:50 -7.53 -4.78 -531.915814 1 1 +3.7949 Converged after 197 iterations. Dipole moment: (-52.101740, -57.724632, -0.054083) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.793887) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001167) 1 O ( 0.000000, 0.000000, 0.025214) 2 O ( 0.000000, 0.000000, -0.008827) 3 O ( 0.000000, 0.000000, -0.008815) 4 O ( 0.000000, 0.000000, -0.015440) 5 O ( 0.000000, 0.000000, 0.006181) 6 O ( 0.000000, 0.000000, -0.000350) 7 O ( 0.000000, 0.000000, -0.000547) 8 O ( 0.000000, 0.000000, -0.022314) 9 O ( 0.000000, 0.000000, -0.014091) 10 O ( 0.000000, 0.000000, -0.000567) 11 O ( 0.000000, 0.000000, 0.000214) 12 O ( 0.000000, 0.000000, 0.052339) 13 O ( 0.000000, 0.000000, 0.011030) 14 O ( 0.000000, 0.000000, -0.003222) 15 O ( 0.000000, 0.000000, 0.023647) 16 O ( 0.000000, 0.000000, -0.009611) 17 O ( 0.000000, 0.000000, -0.009498) 18 O ( 0.000000, 0.000000, -0.008231) 19 O ( 0.000000, 0.000000, -0.001132) 20 O ( 0.000000, 0.000000, -0.000506) 21 O ( 0.000000, 0.000000, -0.000744) 22 O ( 0.000000, 0.000000, 0.030083) 23 O ( 0.000000, 0.000000, -0.007002) 24 O ( 0.000000, 0.000000, -0.001363) 25 O ( 0.000000, 0.000000, -0.000787) 26 O ( 0.000000, 0.000000, 0.171308) 27 O ( 0.000000, 0.000000, 0.029968) 28 O ( 0.000000, 0.000000, 0.034372) 29 O ( 0.000000, 0.000000, -0.004287) 30 O ( 0.000000, 0.000000, 0.021970) 31 O ( 0.000000, 0.000000, -0.009312) 32 O ( 0.000000, 0.000000, -0.009301) 33 O ( 0.000000, 0.000000, -0.006199) 34 O ( 0.000000, 0.000000, -0.000588) 35 O ( 0.000000, 0.000000, -0.000563) 36 O ( 0.000000, 0.000000, -0.000732) 37 O ( 0.000000, 0.000000, 0.009175) 38 O ( 0.000000, 0.000000, 0.040161) 39 O ( 0.000000, 0.000000, 0.000028) 40 O ( 0.000000, 0.000000, 0.000714) 41 O ( 0.000000, 0.000000, 0.018108) 42 O ( 0.000000, 0.000000, 0.026952) 43 O ( 0.000000, 0.000000, 0.025074) 44 O ( 0.000000, 0.000000, 0.134877) 45 O ( 0.000000, 0.000000, 0.132539) 46 O ( 0.000000, 0.000000, 0.134598) 47 Ru ( 0.000000, 0.000000, -0.126315) 48 Ru ( 0.000000, 0.000000, 0.537982) 49 Ru ( 0.000000, 0.000000, -0.054537) 50 Ru ( 0.000000, 0.000000, 0.045550) 51 Ru ( 0.000000, 0.000000, -0.012972) 52 Ru ( 0.000000, 0.000000, -0.067033) 53 Ru ( 0.000000, 0.000000, -0.005133) 54 Ru ( 0.000000, 0.000000, 0.621877) 55 Ru ( 0.000000, 0.000000, -0.141906) 56 Ru ( 0.000000, 0.000000, 0.539262) 57 Ru ( 0.000000, 0.000000, -0.062715) 58 Ru ( 0.000000, 0.000000, 0.033267) 59 Ru ( 0.000000, 0.000000, -0.167438) 60 Ru ( 0.000000, 0.000000, -0.069273) 61 Ru ( 0.000000, 0.000000, -0.007846) 62 Ru ( 0.000000, 0.000000, -0.157528) 63 Ru ( 0.000000, 0.000000, 0.550029) 64 Ru ( 0.000000, 0.000000, -0.054175) 65 Ru ( 0.000000, 0.000000, 0.014758) 66 Ru ( 0.000000, 0.000000, 0.006526) 67 Ru ( 0.000000, 0.000000, -0.170864) 68 Ru ( 0.000000, 0.000000, -0.135071) 69 O ( 0.000000, 0.000000, -0.024574) 70 O ( 0.000000, 0.000000, -0.013875) 71 Ni ( 0.000000, 0.000000, 0.911806) 72 Ni ( 0.000000, 0.000000, 0.664794) 73 O ( 0.000000, 0.000000, 0.010496) 74 O ( 0.000000, 0.000000, -0.005224) 75 H ( 0.000000, 0.000000, 0.000058) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.786156 Potential: -559.318279 External: +0.000000 XC: -395.317137 Entropy (-ST): -1.596337 Local: +24.731614 -------------------------- Free energy: -532.713983 Extrapolated: -531.915814 Dipole-layer corrected work functions: 5.650815, 5.814898 eV Spin contamination: 1.707840 electrons Fermi level: -5.73286 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93086 0.29289 -5.68634 0.12859 0 344 -5.85651 0.25832 -5.67835 0.12233 0 345 -5.78998 0.21302 -5.61114 0.07614 0 346 -5.76390 0.19233 -5.60961 0.07525 1 343 -5.91014 0.28494 -5.74089 0.17336 1 344 -5.87546 0.26876 -5.66789 0.11435 1 345 -5.82372 0.23757 -5.60973 0.07532 1 346 -5.76146 0.19034 -5.57193 0.05556 No gap Forces in eV/Ang: 0 O -0.00178 -0.02040 -0.31996 1 O 0.00230 -0.00488 0.45719 2 O -0.46739 -0.00162 -0.66787 3 O 0.46810 -0.00124 -0.66744 4 O 0.00457 0.02704 -0.02913 5 O -0.00497 0.04401 0.26974 6 O -0.01440 0.00142 -0.04544 7 O 0.01013 0.00137 -0.06071 8 O 0.00556 -0.11780 -0.10481 9 O 0.01593 0.00761 0.01246 10 O -0.00627 0.01453 -0.00934 11 O 0.01658 0.01641 -0.00133 12 O -0.00384 0.08086 -0.03286 13 O -0.08582 0.00887 -0.03427 14 O -0.00015 0.01652 -0.35212 15 O 0.00258 0.00694 0.44643 16 O -0.46384 -0.00353 -0.66826 17 O 0.46467 -0.00307 -0.66756 18 O 0.00370 -0.03198 0.00420 19 O -0.01695 -0.10242 0.48650 20 O -0.05384 0.00955 -0.03555 21 O 0.04987 0.01164 -0.05216 22 O 0.00085 -0.21274 -0.05287 23 O 0.00203 -0.01329 -0.02244 24 O 0.00769 -0.00282 -0.00960 25 O -0.00619 -0.00060 -0.00352 26 O -0.00240 -0.15991 0.10466 27 O 0.15545 -0.18318 0.02294 28 O -0.16346 -0.20375 0.00620 29 O -0.00486 0.01662 -0.35534 30 O 0.00326 -0.01428 0.42848 31 O -0.47420 0.00557 -0.66714 32 O 0.47459 0.00534 -0.66545 33 O 0.00528 0.00656 0.01291 34 O -0.01554 0.13793 0.53216 35 O -0.04689 -0.00398 -0.05315 36 O 0.04257 -0.00354 -0.06844 37 O -0.00326 0.08418 -0.00904 38 O 0.00023 0.01593 0.10780 39 O -0.00525 0.00148 0.00455 40 O -0.00213 -0.00103 -0.00544 41 O -0.01768 0.12546 -0.04150 42 O 0.09633 0.10747 0.00854 43 O -0.07050 0.10653 0.02233 44 O 0.00045 -0.00203 1.50445 45 O 0.00057 0.00007 1.50367 46 O 0.00007 0.00152 1.51005 47 Ru -0.00005 -0.00420 1.64620 48 Ru -0.00259 0.01218 -2.45683 49 Ru -0.00862 0.01974 0.34871 50 Ru 0.00873 0.05100 -0.35121 51 Ru -0.00915 -0.00210 0.00695 52 Ru -0.00421 -0.01006 0.01093 53 Ru -0.00587 -0.04264 0.03590 54 Ru -0.00254 0.12745 0.10327 55 Ru -0.00004 0.00259 1.65070 56 Ru -0.00242 0.00282 -2.44697 57 Ru -0.00945 -0.02304 0.36637 58 Ru 0.01629 0.03032 -0.33522 59 Ru 0.00059 -0.09352 -0.05735 60 Ru 0.00071 0.03159 -0.08885 61 Ru 0.01207 0.02205 0.05750 62 Ru -0.00063 0.00086 1.65451 63 Ru -0.00253 -0.01372 -2.46108 64 Ru -0.01207 0.04567 0.45085 65 Ru 0.01049 -0.11040 -0.27070 66 Ru 0.00498 0.04171 -0.00356 67 Ru -0.00202 0.00228 -0.09008 68 Ru -0.05419 -0.01097 0.00053 69 O -0.00572 0.02305 -0.05327 70 O -0.00131 0.00374 -0.03574 71 Ni 0.01479 0.10463 -0.12630 72 Ni 0.00246 0.13900 0.02219 73 O 0.06465 0.00333 -0.01993 74 O 0.07220 -0.01890 0.05174 75 H 0.01386 0.00140 -0.00583 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191173 0.000323 20.167102 ( 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 0.000291 0.037685 23.386429 ( 0.0000, 0.0000, 0.0000) 9 O 3.187727 0.007270 22.766369 ( 0.0000, 0.0000, 0.0000) 10 O 1.242780 1.548909 21.414036 ( 0.0000, 0.0000, 0.0000) 11 O 5.136343 1.548787 21.410950 ( 0.0000, 0.0000, 0.0000) 12 O -0.002986 0.032045 25.740140 ( 0.0000, 0.0000, 0.0000) 13 O 4.415465 1.602004 24.687203 ( 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 3.190884 3.113021 20.172930 ( 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 0.002716 3.083379 23.333563 ( 0.0000, 0.0000, 0.0000) 23 O 3.186776 3.118560 22.712823 ( 0.0000, 0.0000, 0.0000) 24 O 1.238530 4.671148 21.422383 ( 0.0000, 0.0000, 0.0000) 25 O 5.145248 4.670815 21.420814 ( 0.0000, 0.0000, 0.0000) 26 O -0.004986 3.078252 25.837855 ( 0.0000, 0.0000, 0.0000) 27 O 4.401307 4.689237 24.678818 ( 0.0000, 0.0000, 0.0000) 28 O 1.983998 4.694430 24.707022 ( 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 3.191347 6.225937 20.175043 ( 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 -0.004597 6.277439 23.401104 ( 0.0000, 0.0000, 0.0000) 38 O 3.190072 6.227233 22.569744 ( 0.0000, 0.0000, 0.0000) 39 O 1.227027 7.786089 21.427347 ( 0.0000, 0.0000, 0.0000) 40 O 5.153168 7.785702 21.424693 ( 0.0000, 0.0000, 0.0000) 41 O -0.161045 6.206191 26.001745 ( 0.0000, 0.0000, 0.0000) 42 O 4.409751 7.761069 24.706596 ( 0.0000, 0.0000, 0.0000) 43 O 1.975567 7.750018 24.727138 ( 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 -0.008269 0.006385 21.413549 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187867 1.557335 21.481138 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199744 -0.026517 24.912213 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000765 1.633989 24.695416 ( 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 -0.006796 3.115904 21.428418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190603 4.642163 21.450736 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196326 3.199492 24.980912 ( 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 -0.006621 6.218188 21.453787 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190267 7.813277 21.459407 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005342 7.789632 24.662668 ( 0.0000, 0.0000, 0.0000) 69 O 3.209220 3.095799 26.661580 ( 0.0000, 0.0000, 0.0000) 70 O 3.208830 0.072320 26.603968 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193002 6.209500 24.537482 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004520 4.629920 24.637454 ( 0.0000, 0.0000, 2.8000) 73 O 1.979779 1.602882 24.693285 ( 0.0000, 0.0000, 0.0000) 74 O 0.757359 6.267181 27.109060 ( 0.0000, 0.0000, 0.0000) 75 H 0.302589 5.675881 27.746304 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:30:21 -3.48 +inf -532.039922 2 1 +3.3643 iter: 2 03:31:28 -2.63 -2.65 -541.826416 3 1 +3.1732 iter: 3 03:32:35 -2.69 -1.58 -531.874001 3 1 +3.5504 iter: 4 03:33:43 -3.27 -3.18 -531.947847 3 1 +3.5222 iter: 5 03:34:50 -3.79 -2.98 -531.934325 3 1 +3.6498 iter: 6 03:35:58 -4.27 -3.35 -531.922079 3 1 +3.8054 iter: 7 03:37:05 -4.79 -3.45 -531.923458 2 1 +3.8571 iter: 8 03:38:11 -5.00 -3.41 -531.921505 2 1 +3.9236 iter: 9 03:39:18 -5.34 -3.16 -531.920835 2 1 +3.8936 iter: 10 03:40:25 -5.66 -3.44 -531.921114 2 1 +3.8754 iter: 11 03:41:34 -5.51 -3.54 -531.925613 2 1 +3.8020 iter: 12 03:42:40 -5.80 -3.78 -531.921940 2 1 +3.8153 iter: 13 03:43:47 -6.26 -3.99 -531.923694 2 1 +3.8020 iter: 14 03:44:55 -6.01 -4.09 -531.922711 2 1 +3.8057 iter: 15 03:46:03 -6.24 -4.22 -531.923057 2 1 +3.8051 iter: 16 03:47:10 -6.39 -4.46 -531.923116 2 1 +3.8051 iter: 17 03:48:16 -6.68 -4.59 -531.923694 2 1 +3.8006 iter: 18 03:49:22 -7.13 -4.55 -531.923111 2 1 +3.8072 iter: 19 03:50:30 -7.42 -4.49 -531.923624 2 1 +3.8040 Converged after 19 iterations. Dipole moment: (-52.048365, -57.695387, -0.053775) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.803742) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001577) 1 O ( 0.000000, 0.000000, 0.025254) 2 O ( 0.000000, 0.000000, -0.010178) 3 O ( 0.000000, 0.000000, -0.010163) 4 O ( 0.000000, 0.000000, -0.015402) 5 O ( 0.000000, 0.000000, 0.006568) 6 O ( 0.000000, 0.000000, -0.000494) 7 O ( 0.000000, 0.000000, -0.000696) 8 O ( 0.000000, 0.000000, -0.023112) 9 O ( 0.000000, 0.000000, -0.014360) 10 O ( 0.000000, 0.000000, -0.000748) 11 O ( 0.000000, 0.000000, 0.000053) 12 O ( 0.000000, 0.000000, 0.053449) 13 O ( 0.000000, 0.000000, 0.011548) 14 O ( 0.000000, 0.000000, -0.003721) 15 O ( 0.000000, 0.000000, 0.023645) 16 O ( 0.000000, 0.000000, -0.010918) 17 O ( 0.000000, 0.000000, -0.010804) 18 O ( 0.000000, 0.000000, -0.008088) 19 O ( 0.000000, 0.000000, -0.000960) 20 O ( 0.000000, 0.000000, -0.000639) 21 O ( 0.000000, 0.000000, -0.000879) 22 O ( 0.000000, 0.000000, 0.030587) 23 O ( 0.000000, 0.000000, -0.007081) 24 O ( 0.000000, 0.000000, -0.001275) 25 O ( 0.000000, 0.000000, -0.000689) 26 O ( 0.000000, 0.000000, 0.178933) 27 O ( 0.000000, 0.000000, 0.030574) 28 O ( 0.000000, 0.000000, 0.034860) 29 O ( 0.000000, 0.000000, -0.004683) 30 O ( 0.000000, 0.000000, 0.021984) 31 O ( 0.000000, 0.000000, -0.010602) 32 O ( 0.000000, 0.000000, -0.010589) 33 O ( 0.000000, 0.000000, -0.006260) 34 O ( 0.000000, 0.000000, -0.000173) 35 O ( 0.000000, 0.000000, -0.000680) 36 O ( 0.000000, 0.000000, -0.000852) 37 O ( 0.000000, 0.000000, 0.008727) 38 O ( 0.000000, 0.000000, 0.040431) 39 O ( 0.000000, 0.000000, -0.000040) 40 O ( 0.000000, 0.000000, 0.000635) 41 O ( 0.000000, 0.000000, 0.019372) 42 O ( 0.000000, 0.000000, 0.027064) 43 O ( 0.000000, 0.000000, 0.025069) 44 O ( 0.000000, 0.000000, 0.137789) 45 O ( 0.000000, 0.000000, 0.135352) 46 O ( 0.000000, 0.000000, 0.137172) 47 Ru ( 0.000000, 0.000000, -0.146501) 48 Ru ( 0.000000, 0.000000, 0.556323) 49 Ru ( 0.000000, 0.000000, -0.059524) 50 Ru ( 0.000000, 0.000000, 0.051836) 51 Ru ( 0.000000, 0.000000, -0.019256) 52 Ru ( 0.000000, 0.000000, -0.062806) 53 Ru ( 0.000000, 0.000000, -0.004338) 54 Ru ( 0.000000, 0.000000, 0.653085) 55 Ru ( 0.000000, 0.000000, -0.163088) 56 Ru ( 0.000000, 0.000000, 0.551002) 57 Ru ( 0.000000, 0.000000, -0.068474) 58 Ru ( 0.000000, 0.000000, 0.036716) 59 Ru ( 0.000000, 0.000000, -0.174592) 60 Ru ( 0.000000, 0.000000, -0.068647) 61 Ru ( 0.000000, 0.000000, -0.008243) 62 Ru ( 0.000000, 0.000000, -0.175330) 63 Ru ( 0.000000, 0.000000, 0.562625) 64 Ru ( 0.000000, 0.000000, -0.058649) 65 Ru ( 0.000000, 0.000000, 0.016336) 66 Ru ( 0.000000, 0.000000, 0.013647) 67 Ru ( 0.000000, 0.000000, -0.170006) 68 Ru ( 0.000000, 0.000000, -0.154791) 69 O ( 0.000000, 0.000000, -0.024007) 70 O ( 0.000000, 0.000000, -0.013265) 71 Ni ( 0.000000, 0.000000, 0.920038) 72 Ni ( 0.000000, 0.000000, 0.667969) 73 O ( 0.000000, 0.000000, 0.011005) 74 O ( 0.000000, 0.000000, -0.004681) 75 H ( 0.000000, 0.000000, 0.000050) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +399.302902 Potential: -559.740808 External: +0.000000 XC: -395.415751 Entropy (-ST): -1.593457 Local: +24.726762 -------------------------- Free energy: -532.720353 Extrapolated: -531.923624 Dipole-layer corrected work functions: 5.649709, 5.812858 eV Spin contamination: 1.810812 electrons Fermi level: -5.73128 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.92879 0.29272 -5.68760 0.13083 0 344 -5.85447 0.25805 -5.67548 0.12134 0 345 -5.79063 0.21472 -5.60864 0.07560 0 346 -5.76211 0.19216 -5.60709 0.07470 1 343 -5.90873 0.28500 -5.74125 0.17497 1 344 -5.87371 0.26867 -5.66694 0.11482 1 345 -5.82138 0.23705 -5.60687 0.07457 1 346 -5.76152 0.19167 -5.56558 0.05339 No gap Forces in eV/Ang: 0 O -0.00173 -0.02013 -0.31946 1 O 0.00221 -0.00564 0.45689 2 O -0.46890 -0.00168 -0.66821 3 O 0.46958 -0.00131 -0.66778 4 O 0.00554 0.02324 -0.02973 5 O -0.00532 0.04432 0.27161 6 O -0.01376 0.00180 -0.04622 7 O 0.00956 0.00178 -0.06137 8 O 0.00347 -0.09387 -0.08764 9 O 0.01315 0.00529 0.00121 10 O 0.00111 0.00389 -0.01464 11 O 0.00523 0.00686 -0.00651 12 O -0.00477 0.07756 -0.02809 13 O -0.06145 0.01031 -0.03628 14 O -0.00014 0.01772 -0.35171 15 O 0.00254 0.00750 0.44552 16 O -0.46386 -0.00368 -0.66872 17 O 0.46467 -0.00321 -0.66803 18 O 0.00250 -0.02723 0.00049 19 O -0.01691 -0.10055 0.48219 20 O -0.05387 0.00932 -0.03455 21 O 0.04987 0.01148 -0.05100 22 O -0.00025 -0.19497 -0.04028 23 O 0.00269 -0.00642 -0.03789 24 O -0.00050 -0.00467 -0.00946 25 O 0.00326 -0.00304 -0.00319 26 O -0.00054 -0.11495 0.12050 27 O 0.11692 -0.14529 0.01753 28 O -0.11667 -0.15029 0.00125 29 O -0.00502 0.01606 -0.35499 30 O 0.00321 -0.01445 0.42529 31 O -0.47467 0.00577 -0.66760 32 O 0.47505 0.00555 -0.66590 33 O 0.00450 0.00803 0.00782 34 O -0.01529 0.13927 0.53342 35 O -0.04659 -0.00430 -0.05283 36 O 0.04225 -0.00396 -0.06782 37 O -0.00227 0.07741 -0.00821 38 O -0.00045 0.01731 0.06760 39 O 0.00209 0.00294 -0.00375 40 O -0.00788 0.00018 -0.01262 41 O 0.00387 0.11262 0.00337 42 O 0.06367 0.09391 0.01332 43 O -0.05534 0.09465 0.02417 44 O 0.00043 -0.00096 1.51053 45 O 0.00055 -0.00105 1.50975 46 O 0.00007 0.00157 1.51682 47 Ru -0.00004 -0.00410 1.64649 48 Ru -0.00253 0.01247 -2.45647 49 Ru -0.00833 0.02180 0.34719 50 Ru 0.00867 0.04822 -0.35350 51 Ru -0.00568 -0.00651 0.00456 52 Ru -0.00152 -0.01248 0.01484 53 Ru -0.00752 -0.01333 -0.00479 54 Ru -0.00315 0.05356 0.06621 55 Ru -0.00002 0.00224 1.65080 56 Ru -0.00239 0.00320 -2.44347 57 Ru -0.00931 -0.02561 0.36865 58 Ru 0.01618 0.03075 -0.33559 59 Ru 0.00063 -0.05607 -0.04303 60 Ru 0.00087 0.02230 -0.04251 61 Ru 0.00486 -0.00224 -0.00028 62 Ru -0.00061 0.00115 1.65497 63 Ru -0.00250 -0.01422 -2.45815 64 Ru -0.01188 0.04684 0.45017 65 Ru 0.01054 -0.10915 -0.27112 66 Ru 0.00320 0.01590 -0.00318 67 Ru -0.00210 0.00477 -0.05228 68 Ru -0.03076 0.02777 -0.00193 69 O -0.00557 0.02207 0.01141 70 O -0.00138 0.00492 0.00477 71 Ni 0.00834 0.05121 -0.10762 72 Ni -0.00017 0.08970 0.02424 73 O 0.04657 0.00448 -0.02126 74 O 0.05678 -0.00446 0.00978 75 H 0.00456 -0.00670 -0.00038 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191511 0.001814 20.165245 ( 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 0.000528 0.031581 23.380778 ( 0.0000, 0.0000, 0.0000) 9 O 3.188577 0.007623 22.766549 ( 0.0000, 0.0000, 0.0000) 10 O 1.242780 1.549252 21.413168 ( 0.0000, 0.0000, 0.0000) 11 O 5.136776 1.549306 21.410591 ( 0.0000, 0.0000, 0.0000) 12 O -0.003276 0.036934 25.738335 ( 0.0000, 0.0000, 0.0000) 13 O 4.411388 1.602636 24.684949 ( 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 3.191052 3.111270 20.172995 ( 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 0.002710 3.070998 23.330922 ( 0.0000, 0.0000, 0.0000) 23 O 3.186938 3.118094 22.710593 ( 0.0000, 0.0000, 0.0000) 24 O 1.238575 4.670873 21.421789 ( 0.0000, 0.0000, 0.0000) 25 O 5.145364 4.670647 21.420611 ( 0.0000, 0.0000, 0.0000) 26 O -0.005037 3.070631 25.845256 ( 0.0000, 0.0000, 0.0000) 27 O 4.408991 4.679781 24.679967 ( 0.0000, 0.0000, 0.0000) 28 O 1.976252 4.684515 24.707147 ( 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 3.191637 6.226426 20.175581 ( 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 -0.004749 6.282351 23.400582 ( 0.0000, 0.0000, 0.0000) 38 O 3.190050 6.228305 22.574354 ( 0.0000, 0.0000, 0.0000) 39 O 1.227089 7.786259 21.427190 ( 0.0000, 0.0000, 0.0000) 40 O 5.152728 7.785701 21.423969 ( 0.0000, 0.0000, 0.0000) 41 O -0.161004 6.213366 26.001537 ( 0.0000, 0.0000, 0.0000) 42 O 4.414045 7.767079 24.707387 ( 0.0000, 0.0000, 0.0000) 43 O 1.971959 7.756059 24.728635 ( 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 -0.008657 0.006019 21.413857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187746 1.556576 21.482031 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199288 -0.027626 24.912292 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000573 1.638034 24.699910 ( 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 -0.006757 3.112041 21.425588 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190656 4.643646 21.447640 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196698 3.199578 24.981433 ( 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 -0.006404 6.219425 21.453584 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190136 7.813552 21.455779 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003196 7.791010 24.662570 ( 0.0000, 0.0000, 0.0000) 69 O 3.208870 3.097191 26.661691 ( 0.0000, 0.0000, 0.0000) 70 O 3.208744 0.072618 26.603889 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193585 6.213208 24.530565 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004534 4.636000 24.638953 ( 0.0000, 0.0000, 2.8000) 73 O 1.982865 1.603152 24.691966 ( 0.0000, 0.0000, 0.0000) 74 O 0.761061 6.266767 27.110064 ( 0.0000, 0.0000, 0.0000) 75 H 0.302961 5.675537 27.746229 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:53:05 -2.52 +inf -531.957568 3 1 +4.0063 iter: 2 03:54:12 -3.23 -3.06 -532.106418 3 1 +3.3583 iter: 3 03:55:20 -3.54 -2.60 -532.034654 3 1 +4.1782 iter: 4 03:56:28 -3.89 -2.52 -531.940222 3 1 +3.9485 iter: 5 03:57:36 -4.68 -3.16 -531.937101 3 1 +3.9717 iter: 6 03:58:44 -4.94 -3.27 -531.935838 2 1 +3.9223 iter: 7 03:59:51 -4.78 -3.50 -531.941399 3 1 +3.8454 iter: 8 04:00:58 -5.07 -3.44 -531.935639 3 1 +3.8812 iter: 9 04:02:05 -5.06 -3.69 -531.936847 2 1 +3.8860 iter: 10 04:03:12 -5.02 -3.83 -531.938947 2 1 +3.8559 iter: 11 04:04:19 -5.32 -3.65 -531.933944 2 1 +3.9272 iter: 12 04:05:26 -5.73 -3.59 -531.936614 2 1 +3.8970 iter: 13 04:06:33 -6.12 -4.14 -531.936998 2 1 +3.8914 iter: 14 04:07:40 -6.38 -4.17 -531.936054 2 1 +3.8972 iter: 15 04:08:47 -6.64 -4.19 -531.936938 2 1 +3.8954 iter: 16 04:09:55 -6.84 -4.30 -531.936860 2 1 +3.8965 iter: 17 04:11:03 -6.73 -4.39 -531.936102 2 1 +3.9151 iter: 18 04:12:10 -6.69 -3.96 -531.937693 2 1 +3.8948 iter: 19 04:13:18 -6.86 -4.31 -531.937411 2 1 +3.8988 iter: 20 04:14:25 -6.73 -4.55 -531.937481 2 1 +3.9002 iter: 21 04:15:32 -6.84 -4.57 -531.938097 2 1 +3.8986 iter: 22 04:16:40 -7.07 -4.61 -531.937973 2 1 +3.9000 iter: 23 04:17:47 -7.30 -4.80 -531.937965 2 1 +3.9017 iter: 24 04:18:54 -7.48 -4.75 -531.938579 2 1 +3.8944 Converged after 24 iterations. Dipole moment: (-51.915956, -57.680721, -0.056208) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.894187) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002127) 1 O ( 0.000000, 0.000000, 0.025423) 2 O ( 0.000000, 0.000000, -0.011585) 3 O ( 0.000000, 0.000000, -0.011569) 4 O ( 0.000000, 0.000000, -0.016052) 5 O ( 0.000000, 0.000000, 0.007269) 6 O ( 0.000000, 0.000000, -0.000576) 7 O ( 0.000000, 0.000000, -0.000789) 8 O ( 0.000000, 0.000000, -0.025219) 9 O ( 0.000000, 0.000000, -0.014894) 10 O ( 0.000000, 0.000000, -0.000909) 11 O ( 0.000000, 0.000000, -0.000117) 12 O ( 0.000000, 0.000000, 0.053931) 13 O ( 0.000000, 0.000000, 0.011962) 14 O ( 0.000000, 0.000000, -0.004534) 15 O ( 0.000000, 0.000000, 0.023707) 16 O ( 0.000000, 0.000000, -0.012273) 17 O ( 0.000000, 0.000000, -0.012160) 18 O ( 0.000000, 0.000000, -0.008176) 19 O ( 0.000000, 0.000000, -0.000759) 20 O ( 0.000000, 0.000000, -0.000792) 21 O ( 0.000000, 0.000000, -0.001034) 22 O ( 0.000000, 0.000000, 0.032941) 23 O ( 0.000000, 0.000000, -0.007508) 24 O ( 0.000000, 0.000000, -0.001181) 25 O ( 0.000000, 0.000000, -0.000586) 26 O ( 0.000000, 0.000000, 0.195780) 27 O ( 0.000000, 0.000000, 0.033924) 28 O ( 0.000000, 0.000000, 0.038131) 29 O ( 0.000000, 0.000000, -0.005455) 30 O ( 0.000000, 0.000000, 0.021895) 31 O ( 0.000000, 0.000000, -0.011966) 32 O ( 0.000000, 0.000000, -0.011956) 33 O ( 0.000000, 0.000000, -0.006473) 34 O ( 0.000000, 0.000000, 0.000191) 35 O ( 0.000000, 0.000000, -0.000778) 36 O ( 0.000000, 0.000000, -0.000974) 37 O ( 0.000000, 0.000000, 0.009748) 38 O ( 0.000000, 0.000000, 0.041534) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000699) 41 O ( 0.000000, 0.000000, 0.023552) 42 O ( 0.000000, 0.000000, 0.028594) 43 O ( 0.000000, 0.000000, 0.026433) 44 O ( 0.000000, 0.000000, 0.140113) 45 O ( 0.000000, 0.000000, 0.137509) 46 O ( 0.000000, 0.000000, 0.139105) 47 Ru ( 0.000000, 0.000000, -0.166698) 48 Ru ( 0.000000, 0.000000, 0.569735) 49 Ru ( 0.000000, 0.000000, -0.063329) 50 Ru ( 0.000000, 0.000000, 0.057677) 51 Ru ( 0.000000, 0.000000, -0.022972) 52 Ru ( 0.000000, 0.000000, -0.061549) 53 Ru ( 0.000000, 0.000000, -0.004766) 54 Ru ( 0.000000, 0.000000, 0.696855) 55 Ru ( 0.000000, 0.000000, -0.184365) 56 Ru ( 0.000000, 0.000000, 0.559434) 57 Ru ( 0.000000, 0.000000, -0.073682) 58 Ru ( 0.000000, 0.000000, 0.040425) 59 Ru ( 0.000000, 0.000000, -0.184287) 60 Ru ( 0.000000, 0.000000, -0.071869) 61 Ru ( 0.000000, 0.000000, -0.009825) 62 Ru ( 0.000000, 0.000000, -0.193084) 63 Ru ( 0.000000, 0.000000, 0.572203) 64 Ru ( 0.000000, 0.000000, -0.062241) 65 Ru ( 0.000000, 0.000000, 0.016309) 66 Ru ( 0.000000, 0.000000, 0.021046) 67 Ru ( 0.000000, 0.000000, -0.172657) 68 Ru ( 0.000000, 0.000000, -0.189974) 69 O ( 0.000000, 0.000000, -0.025069) 70 O ( 0.000000, 0.000000, -0.013590) 71 Ni ( 0.000000, 0.000000, 0.969553) 72 Ni ( 0.000000, 0.000000, 0.710495) 73 O ( 0.000000, 0.000000, 0.011453) 74 O ( 0.000000, 0.000000, -0.003720) 75 H ( 0.000000, 0.000000, 0.000049) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +400.574680 Potential: -560.804519 External: +0.000000 XC: -395.644777 Entropy (-ST): -1.587997 Local: +24.730035 -------------------------- Free energy: -532.732578 Extrapolated: -531.938579 Dipole-layer corrected work functions: 5.648517, 5.819047 eV Spin contamination: 1.958478 electrons Fermi level: -5.73378 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.92931 0.29201 -5.69294 0.13309 0 344 -5.85600 0.25748 -5.67543 0.11937 0 345 -5.79957 0.21960 -5.61008 0.07498 0 346 -5.76326 0.19105 -5.60780 0.07367 1 343 -5.91163 0.28517 -5.74557 0.17648 1 344 -5.87664 0.26889 -5.66956 0.11492 1 345 -5.82370 0.23693 -5.60827 0.07394 1 346 -5.77381 0.19958 -5.55301 0.04697 No gap Forces in eV/Ang: 0 O -0.00154 -0.01926 -0.31593 1 O 0.00188 -0.00729 0.45625 2 O -0.46684 -0.00166 -0.66706 3 O 0.46741 -0.00130 -0.66656 4 O 0.00988 0.00394 -0.01728 5 O -0.00679 0.04587 0.27245 6 O -0.01244 0.00310 -0.04741 7 O 0.00847 0.00311 -0.06222 8 O -0.00367 0.01099 -0.01599 9 O 0.00296 -0.00132 -0.01582 10 O 0.01208 -0.02373 -0.01622 11 O -0.02130 -0.01899 -0.01312 12 O -0.01301 0.03747 -0.00053 13 O 0.02841 0.01449 -0.03931 14 O -0.00011 0.02077 -0.35237 15 O 0.00244 0.00887 0.44392 16 O -0.46122 -0.00395 -0.66756 17 O 0.46204 -0.00347 -0.66688 18 O -0.00166 -0.00642 0.00498 19 O -0.01672 -0.09021 0.46230 20 O -0.05466 0.00859 -0.03144 21 O 0.05059 0.01084 -0.04775 22 O 0.00216 -0.06826 -0.03574 23 O 0.00295 0.00309 -0.05427 24 O -0.01144 -0.01316 -0.00884 25 O 0.01646 -0.01387 -0.00369 26 O -0.00443 -0.03225 0.14526 27 O 0.01121 -0.03816 -0.02418 28 O 0.01085 0.00529 -0.01681 29 O -0.00519 0.01527 -0.35313 30 O 0.00301 -0.01534 0.42252 31 O -0.47268 0.00598 -0.66665 32 O 0.47309 0.00581 -0.66497 33 O 0.00201 0.00881 -0.01472 34 O -0.01475 0.13901 0.53319 35 O -0.04604 -0.00487 -0.05235 36 O 0.04173 -0.00467 -0.06672 37 O 0.00241 0.04280 -0.01197 38 O 0.00329 0.01871 -0.04760 39 O 0.01335 0.00208 -0.01847 40 O -0.01220 -0.00064 -0.02004 41 O 0.01348 0.10012 0.05689 42 O -0.03567 0.03397 -0.00368 43 O -0.01815 0.02982 0.01875 44 O 0.00038 -0.00085 1.51057 45 O 0.00049 -0.00098 1.50919 46 O 0.00006 0.00134 1.51692 47 Ru -0.00003 -0.00417 1.64429 48 Ru -0.00232 0.01339 -2.45290 49 Ru -0.00687 0.02890 0.33894 50 Ru 0.00845 0.03724 -0.35938 51 Ru 0.00104 -0.02157 0.00392 52 Ru 0.00432 -0.00067 0.00944 53 Ru -0.01014 0.07466 0.01507 54 Ru -0.00370 -0.00770 0.00700 55 Ru -0.00001 0.00222 1.64914 56 Ru -0.00234 0.00213 -2.43520 57 Ru -0.00893 -0.03372 0.37324 58 Ru 0.01551 0.03373 -0.34011 59 Ru 0.00189 -0.02091 -0.00643 60 Ru 0.00193 -0.01083 0.02885 61 Ru -0.01078 -0.09744 0.02559 62 Ru -0.00052 0.00139 1.65386 63 Ru -0.00246 -0.01360 -2.45148 64 Ru -0.01076 0.05011 0.44323 65 Ru 0.01023 -0.10468 -0.27394 66 Ru -0.00232 -0.00430 -0.00410 67 Ru 0.00060 0.01519 0.02792 68 Ru 0.00772 0.07093 -0.02357 69 O -0.00254 0.01655 0.01872 70 O 0.00136 0.00771 0.00551 71 Ni -0.00345 -0.06149 -0.06419 72 Ni -0.01084 -0.06646 0.04983 73 O -0.02640 0.00871 -0.02856 74 O 0.01352 -0.00692 -0.00104 75 H 0.01853 0.01760 -0.02926 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191792 0.002365 20.164354 ( 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 0.000543 0.029787 23.378660 ( 0.0000, 0.0000, 0.0000) 9 O 3.188907 0.007718 22.766361 ( 0.0000, 0.0000, 0.0000) 10 O 1.242972 1.548968 21.412623 ( 0.0000, 0.0000, 0.0000) 11 O 5.136568 1.549159 21.410260 ( 0.0000, 0.0000, 0.0000) 12 O -0.003600 0.039153 25.737745 ( 0.0000, 0.0000, 0.0000) 13 O 4.410541 1.603092 24.683538 ( 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 3.191079 3.110590 20.173121 ( 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 3.065830 23.329399 ( 0.0000, 0.0000, 0.0000) 23 O 3.187040 3.117979 22.708970 ( 0.0000, 0.0000, 0.0000) 24 O 1.238412 4.670555 21.421443 ( 0.0000, 0.0000, 0.0000) 25 O 5.145663 4.670352 21.420480 ( 0.0000, 0.0000, 0.0000) 26 O -0.005141 3.067494 25.850148 ( 0.0000, 0.0000, 0.0000) 27 O 4.411738 4.675993 24.679905 ( 0.0000, 0.0000, 0.0000) 28 O 1.973855 4.681316 24.706898 ( 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 3.191767 6.226733 20.175500 ( 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 -0.004756 6.284688 23.400198 ( 0.0000, 0.0000, 0.0000) 38 O 3.190106 6.228974 22.575079 ( 0.0000, 0.0000, 0.0000) 39 O 1.227324 7.786345 21.426837 ( 0.0000, 0.0000, 0.0000) 40 O 5.152391 7.785685 21.423407 ( 0.0000, 0.0000, 0.0000) 41 O -0.160830 6.217477 26.002335 ( 0.0000, 0.0000, 0.0000) 42 O 4.414859 7.769622 24.707547 ( 0.0000, 0.0000, 0.0000) 43 O 1.970445 7.758529 24.729436 ( 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 -0.008773 0.005528 21.414034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187777 1.556336 21.482466 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198968 -0.026724 24.912751 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000448 1.639442 24.701582 ( 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 -0.006710 3.110311 21.424534 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190707 4.643947 21.447022 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196645 3.197923 24.982289 ( 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 -0.006372 6.219832 21.453445 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190107 7.813906 21.455010 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002577 7.792581 24.662119 ( 0.0000, 0.0000, 0.0000) 69 O 3.208714 3.097930 26.661814 ( 0.0000, 0.0000, 0.0000) 70 O 3.208743 0.072846 26.603806 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193729 6.213449 24.527168 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004351 4.636873 24.640321 ( 0.0000, 0.0000, 2.8000) 73 O 1.983415 1.603390 24.691039 ( 0.0000, 0.0000, 0.0000) 74 O 0.762520 6.266455 27.110521 ( 0.0000, 0.0000, 0.0000) 75 H 0.303451 5.675782 27.745651 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:21:26 -3.12 +inf -532.776239 3 1 +4.6064 iter: 2 04:22:35 -1.49 -2.11 -626.700944 36 1 +1.7254 iter: 3 04:23:43 -1.74 -1.22 -533.083940 36 1 +2.0036 iter: 4 04:24:50 -2.42 -2.08 -532.142715 3 1 +2.7480 iter: 5 04:25:58 -2.97 -2.50 -532.077349 3 1 +3.0840 iter: 6 04:27:07 -3.19 -2.58 -531.944228 2 1 +3.6046 iter: 7 04:28:16 -3.45 -3.23 -531.939999 3 1 +3.9984 iter: 8 04:29:25 -4.03 -3.01 -531.953305 3 1 +3.8601 iter: 9 04:30:32 -4.65 -3.37 -531.945882 3 1 +3.8780 iter: 10 04:31:39 -5.03 -3.61 -531.945128 2 1 +3.8786 iter: 11 04:32:48 -5.44 -3.63 -531.944743 2 1 +3.8756 iter: 12 04:33:55 -5.75 -3.60 -531.942999 2 1 +3.8975 iter: 13 04:35:03 -5.83 -3.86 -531.941170 2 1 +3.9113 iter: 14 04:36:09 -6.12 -3.98 -531.944154 2 1 +3.8858 iter: 15 04:37:16 -6.11 -3.74 -531.940395 2 1 +3.9197 iter: 16 04:38:23 -6.12 -4.10 -531.941078 2 1 +3.9251 iter: 17 04:39:30 -6.30 -4.21 -531.940677 2 1 +3.9296 iter: 18 04:40:38 -6.56 -4.22 -531.940726 2 1 +3.9379 iter: 19 04:41:45 -6.81 -4.05 -531.941381 2 1 +3.9323 iter: 20 04:42:53 -6.86 -4.35 -531.942054 2 1 +3.9263 iter: 21 04:43:59 -7.32 -4.57 -531.942011 2 1 +3.9255 iter: 22 04:45:07 -7.21 -4.62 -531.942138 2 1 +3.9280 iter: 23 04:46:13 -7.27 -4.65 -531.942541 2 1 +3.9257 iter: 24 04:47:22 -7.59 -4.63 -531.942300 2 1 +3.9293 Converged after 24 iterations. Dipole moment: (-51.855085, -57.789281, -0.055782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.915639) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002304) 1 O ( 0.000000, 0.000000, 0.025385) 2 O ( 0.000000, 0.000000, -0.011941) 3 O ( 0.000000, 0.000000, -0.011924) 4 O ( 0.000000, 0.000000, -0.016512) 5 O ( 0.000000, 0.000000, 0.007443) 6 O ( 0.000000, 0.000000, -0.000582) 7 O ( 0.000000, 0.000000, -0.000799) 8 O ( 0.000000, 0.000000, -0.025745) 9 O ( 0.000000, 0.000000, -0.015147) 10 O ( 0.000000, 0.000000, -0.000940) 11 O ( 0.000000, 0.000000, -0.000149) 12 O ( 0.000000, 0.000000, 0.052203) 13 O ( 0.000000, 0.000000, 0.011896) 14 O ( 0.000000, 0.000000, -0.004816) 15 O ( 0.000000, 0.000000, 0.023648) 16 O ( 0.000000, 0.000000, -0.012589) 17 O ( 0.000000, 0.000000, -0.012476) 18 O ( 0.000000, 0.000000, -0.008358) 19 O ( 0.000000, 0.000000, -0.000681) 20 O ( 0.000000, 0.000000, -0.000827) 21 O ( 0.000000, 0.000000, -0.001066) 22 O ( 0.000000, 0.000000, 0.034305) 23 O ( 0.000000, 0.000000, -0.007754) 24 O ( 0.000000, 0.000000, -0.001166) 25 O ( 0.000000, 0.000000, -0.000578) 26 O ( 0.000000, 0.000000, 0.200924) 27 O ( 0.000000, 0.000000, 0.035471) 28 O ( 0.000000, 0.000000, 0.039594) 29 O ( 0.000000, 0.000000, -0.005746) 30 O ( 0.000000, 0.000000, 0.021782) 31 O ( 0.000000, 0.000000, -0.012298) 32 O ( 0.000000, 0.000000, -0.012292) 33 O ( 0.000000, 0.000000, -0.006572) 34 O ( 0.000000, 0.000000, 0.000242) 35 O ( 0.000000, 0.000000, -0.000782) 36 O ( 0.000000, 0.000000, -0.000990) 37 O ( 0.000000, 0.000000, 0.010183) 38 O ( 0.000000, 0.000000, 0.041864) 39 O ( 0.000000, 0.000000, 0.000070) 40 O ( 0.000000, 0.000000, 0.000785) 41 O ( 0.000000, 0.000000, 0.024269) 42 O ( 0.000000, 0.000000, 0.028987) 43 O ( 0.000000, 0.000000, 0.026673) 44 O ( 0.000000, 0.000000, 0.139180) 45 O ( 0.000000, 0.000000, 0.136462) 46 O ( 0.000000, 0.000000, 0.137992) 47 Ru ( 0.000000, 0.000000, -0.172728) 48 Ru ( 0.000000, 0.000000, 0.568850) 49 Ru ( 0.000000, 0.000000, -0.063528) 50 Ru ( 0.000000, 0.000000, 0.059662) 51 Ru ( 0.000000, 0.000000, -0.022266) 52 Ru ( 0.000000, 0.000000, -0.061320) 53 Ru ( 0.000000, 0.000000, -0.004191) 54 Ru ( 0.000000, 0.000000, 0.709207) 55 Ru ( 0.000000, 0.000000, -0.190589) 56 Ru ( 0.000000, 0.000000, 0.556818) 57 Ru ( 0.000000, 0.000000, -0.074726) 58 Ru ( 0.000000, 0.000000, 0.041711) 59 Ru ( 0.000000, 0.000000, -0.189545) 60 Ru ( 0.000000, 0.000000, -0.075541) 61 Ru ( 0.000000, 0.000000, -0.011900) 62 Ru ( 0.000000, 0.000000, -0.197603) 63 Ru ( 0.000000, 0.000000, 0.570211) 64 Ru ( 0.000000, 0.000000, -0.062497) 65 Ru ( 0.000000, 0.000000, 0.014959) 66 Ru ( 0.000000, 0.000000, 0.026073) 67 Ru ( 0.000000, 0.000000, -0.176077) 68 Ru ( 0.000000, 0.000000, -0.215258) 69 O ( 0.000000, 0.000000, -0.026131) 70 O ( 0.000000, 0.000000, -0.013391) 71 Ni ( 0.000000, 0.000000, 0.993712) 72 Ni ( 0.000000, 0.000000, 0.741668) 73 O ( 0.000000, 0.000000, 0.011372) 74 O ( 0.000000, 0.000000, -0.003891) 75 H ( 0.000000, 0.000000, 0.000054) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +401.213290 Potential: -561.329137 External: +0.000000 XC: -395.761238 Entropy (-ST): -1.587150 Local: +24.728360 -------------------------- Free energy: -532.735875 Extrapolated: -531.942300 Dipole-layer corrected work functions: 5.650840, 5.820076 eV Spin contamination: 2.021091 electrons Fermi level: -5.73546 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.92984 0.29159 -5.69446 0.13297 0 344 -5.85738 0.25731 -5.67714 0.11940 0 345 -5.80457 0.22207 -5.61100 0.07455 0 346 -5.76548 0.19150 -5.60842 0.07306 1 343 -5.91328 0.28516 -5.74706 0.17633 1 344 -5.87805 0.26876 -5.67098 0.11472 1 345 -5.82575 0.23718 -5.60922 0.07352 1 346 -5.78272 0.20533 -5.55087 0.04545 No gap Forces in eV/Ang: 0 O -0.00146 -0.01883 -0.31769 1 O 0.00166 -0.00767 0.45604 2 O -0.46767 -0.00169 -0.66928 3 O 0.46819 -0.00132 -0.66875 4 O 0.01121 -0.00379 -0.00908 5 O -0.00711 0.04438 0.27074 6 O -0.01206 0.00385 -0.05054 7 O 0.00821 0.00369 -0.06505 8 O -0.00476 0.01508 -0.00265 9 O -0.00020 0.00328 -0.01756 10 O 0.01239 -0.03065 -0.02277 11 O -0.02263 -0.02593 -0.02362 12 O -0.01708 0.03535 -0.01029 13 O 0.03025 0.01454 -0.03117 14 O -0.00005 0.02139 -0.35512 15 O 0.00246 0.00919 0.44359 16 O -0.46189 -0.00402 -0.66980 17 O 0.46269 -0.00352 -0.66911 18 O -0.00227 0.00152 0.00589 19 O -0.01674 -0.08611 0.45838 20 O -0.05493 0.00825 -0.03127 21 O 0.05088 0.01060 -0.04742 22 O 0.00195 -0.08713 -0.03458 23 O 0.00243 0.00506 -0.05555 24 O -0.01319 -0.01123 -0.00318 25 O 0.01896 -0.01324 0.00217 26 O -0.00775 -0.05742 0.15346 27 O -0.01931 -0.03782 -0.03454 28 O 0.02920 0.01315 -0.02346 29 O -0.00514 0.01494 -0.35559 30 O 0.00295 -0.01569 0.42129 31 O -0.47363 0.00604 -0.66897 32 O 0.47407 0.00588 -0.66731 33 O 0.00126 0.00728 -0.00947 34 O -0.01452 0.13803 0.53179 35 O -0.04562 -0.00523 -0.05416 36 O 0.04136 -0.00497 -0.06774 37 O 0.00353 0.02866 -0.01273 38 O 0.00441 0.01086 -0.04812 39 O 0.01600 -0.00090 -0.02873 40 O -0.01153 -0.00288 -0.02737 41 O 0.01407 0.11169 0.05416 42 O -0.05201 0.04368 -0.00855 43 O -0.00554 0.02612 0.02264 44 O 0.00036 -0.00078 1.50712 45 O 0.00047 -0.00102 1.50545 46 O 0.00005 0.00127 1.51330 47 Ru -0.00004 -0.00433 1.64009 48 Ru -0.00221 0.01358 -2.45941 49 Ru -0.00604 0.03059 0.33047 50 Ru 0.00838 0.03396 -0.36594 51 Ru 0.00326 -0.01721 -0.01426 52 Ru 0.00411 -0.00608 -0.01464 53 Ru -0.00912 0.06143 -0.00536 54 Ru -0.00442 -0.01346 -0.02054 55 Ru -0.00001 0.00207 1.64499 56 Ru -0.00231 0.00209 -2.44046 57 Ru -0.00894 -0.03603 0.37097 58 Ru 0.01517 0.03420 -0.34340 59 Ru 0.00185 0.00244 0.00002 60 Ru 0.00209 -0.01133 0.03558 61 Ru -0.00920 -0.05417 -0.00157 62 Ru -0.00046 0.00169 1.64998 63 Ru -0.00245 -0.01364 -2.45738 64 Ru -0.01055 0.05204 0.43825 65 Ru 0.01020 -0.10331 -0.27805 66 Ru -0.00270 -0.01713 -0.00556 67 Ru 0.00127 0.01862 0.03125 68 Ru 0.01942 0.06123 -0.01370 69 O -0.00171 0.01549 0.04976 70 O 0.00253 0.01392 0.02865 71 Ni -0.00746 -0.07931 -0.04343 72 Ni -0.01208 -0.09515 0.05873 73 O -0.03013 0.00659 -0.02565 74 O 0.03010 0.02569 -0.01389 75 H 0.00736 0.00383 -0.01587 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O O Ru ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193778 0.005465 20.158986 ( 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 0.000540 0.018600 23.365706 ( 0.0000, 0.0000, 0.0000) 9 O 3.190861 0.008605 22.764929 ( 0.0000, 0.0000, 0.0000) 10 O 1.244312 1.546510 21.408582 ( 0.0000, 0.0000, 0.0000) 11 O 5.134969 1.547622 21.407375 ( 0.0000, 0.0000, 0.0000) 12 O -0.006062 0.053618 25.733345 ( 0.0000, 0.0000, 0.0000) 13 O 4.405452 1.606158 24.674607 ( 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 3.191198 3.106643 20.174054 ( 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 0.003038 3.030818 23.319282 ( 0.0000, 0.0000, 0.0000) 23 O 3.187687 3.117363 22.697997 ( 0.0000, 0.0000, 0.0000) 24 O 1.237179 4.668503 21.419482 ( 0.0000, 0.0000, 0.0000) 25 O 5.147866 4.668361 21.419959 ( 0.0000, 0.0000, 0.0000) 26 O -0.006070 3.045324 25.883429 ( 0.0000, 0.0000, 0.0000) 27 O 4.427698 4.651219 24.678619 ( 0.0000, 0.0000, 0.0000) 28 O 1.959587 4.661179 24.704735 ( 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 3.192575 6.228691 20.175166 ( 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 -0.004710 6.299238 23.397561 ( 0.0000, 0.0000, 0.0000) 38 O 3.190572 6.232964 22.579335 ( 0.0000, 0.0000, 0.0000) 39 O 1.229096 7.786721 21.423779 ( 0.0000, 0.0000, 0.0000) 40 O 5.150174 7.785427 21.419172 ( 0.0000, 0.0000, 0.0000) 41 O -0.159638 6.245617 26.007668 ( 0.0000, 0.0000, 0.0000) 42 O 4.418801 7.786907 24.708201 ( 0.0000, 0.0000, 0.0000) 43 O 1.961286 7.774463 24.734990 ( 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 -0.009378 0.002449 21.414091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187996 1.554480 21.483833 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196881 -0.021095 24.914791 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000431 1.648358 24.710808 ( 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 -0.006396 3.100292 21.418062 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191063 4.645760 21.443581 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196322 3.189067 24.986645 ( 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 -0.006207 6.221721 21.452417 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189967 7.816531 21.450438 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000677 7.802608 24.659601 ( 0.0000, 0.0000, 0.0000) 69 O 3.207741 3.102771 26.664405 ( 0.0000, 0.0000, 0.0000) 70 O 3.208821 0.074771 26.604569 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194391 6.213462 24.505959 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.002996 4.640166 24.650153 ( 0.0000, 0.0000, 2.8000) 73 O 1.986487 1.604872 24.684993 ( 0.0000, 0.0000, 0.0000) 74 O 0.773090 6.266337 27.112848 ( 0.0000, 0.0000, 0.0000) 75 H 0.306143 5.676736 27.742434 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:49:55 -1.70 +inf -532.154563 3 1 +4.2290 iter: 2 04:51:02 -2.44 -2.58 -532.200993 3 1 +4.2452 iter: 3 04:52:09 -3.02 -2.40 -532.613830 4 1 +2.9063 iter: 4 04:53:17 -3.05 -2.24 -532.035165 3 1 +4.2400 iter: 5 04:54:24 -3.59 -2.49 -531.952242 3 1 +4.1984 iter: 6 04:55:32 -4.17 -3.04 -531.947231 2 1 +4.2054 iter: 7 04:56:38 -4.22 -3.07 -531.943858 3 1 +4.1225 iter: 8 04:57:43 -4.24 -3.21 -531.953770 2 1 +4.0007 iter: 9 04:58:49 -4.41 -3.03 -531.960997 3 1 +4.3138 iter: 10 04:59:55 -4.34 -2.85 -531.939296 3 1 +4.2730 iter: 11 05:01:01 -4.35 -3.15 -531.946434 3 1 +4.1074 iter: 12 05:02:07 -4.60 -3.40 -531.939249 3 1 +4.1535 iter: 13 05:03:13 -5.05 -3.64 -531.939009 2 1 +4.1914 iter: 14 05:04:21 -5.44 -3.51 -531.941136 2 1 +4.1537 iter: 15 05:05:30 -5.69 -3.81 -531.940427 2 1 +4.1938 iter: 16 05:06:37 -5.80 -3.52 -531.940794 2 1 +4.1744 iter: 17 05:07:45 -5.82 -3.83 -531.942529 2 1 +4.1653 iter: 18 05:08:53 -5.85 -4.06 -531.942627 2 1 +4.1642 iter: 19 05:09:59 -5.99 -4.13 -531.942756 2 1 +4.1751 iter: 20 05:11:07 -6.09 -4.12 -531.944432 2 1 +4.1596 iter: 21 05:12:14 -6.52 -4.04 -531.943645 2 1 +4.1744 iter: 22 05:13:22 -6.69 -4.14 -531.944028 2 1 +4.1677 iter: 23 05:14:29 -6.81 -4.14 -531.944218 2 1 +4.1748 iter: 24 05:15:37 -6.70 -4.39 -531.944763 2 1 +4.1762 iter: 25 05:16:45 -6.74 -4.38 -531.944579 2 1 +4.1874 iter: 26 05:17:53 -7.00 -4.35 -531.945195 2 1 +4.1834 iter: 27 05:19:01 -6.82 -4.51 -531.945360 2 1 +4.1914 iter: 28 05:20:09 -6.72 -4.44 -531.945744 2 1 +4.1873 iter: 29 05:21:18 -6.62 -4.32 -531.945882 2 1 +4.1989 iter: 30 05:22:26 -6.73 -4.45 -531.946374 2 1 +4.1976 iter: 31 05:23:34 -6.97 -4.72 -531.946338 2 1 +4.2011 iter: 32 05:24:42 -7.09 -4.55 -531.946722 2 1 +4.1993 iter: 33 05:25:50 -7.16 -4.80 -531.946812 2 1 +4.2006 iter: 34 05:26:57 -7.21 -4.74 -531.946948 2 1 +4.1997 iter: 35 05:28:06 -7.40 -4.74 -531.946929 2 1 +4.2029 Converged after 35 iterations. Dipole moment: (-51.459545, -58.428054, -0.062621) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.197563) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002572) 1 O ( 0.000000, 0.000000, 0.025705) 2 O ( 0.000000, 0.000000, -0.012651) 3 O ( 0.000000, 0.000000, -0.012629) 4 O ( 0.000000, 0.000000, -0.019257) 5 O ( 0.000000, 0.000000, 0.007853) 6 O ( 0.000000, 0.000000, -0.000500) 7 O ( 0.000000, 0.000000, -0.000735) 8 O ( 0.000000, 0.000000, -0.028183) 9 O ( 0.000000, 0.000000, -0.016040) 10 O ( 0.000000, 0.000000, -0.000890) 11 O ( 0.000000, 0.000000, -0.000280) 12 O ( 0.000000, 0.000000, 0.048688) 13 O ( 0.000000, 0.000000, 0.011071) 14 O ( 0.000000, 0.000000, -0.005329) 15 O ( 0.000000, 0.000000, 0.023747) 16 O ( 0.000000, 0.000000, -0.013245) 17 O ( 0.000000, 0.000000, -0.013133) 18 O ( 0.000000, 0.000000, -0.009268) 19 O ( 0.000000, 0.000000, -0.000971) 20 O ( 0.000000, 0.000000, -0.000925) 21 O ( 0.000000, 0.000000, -0.001133) 22 O ( 0.000000, 0.000000, 0.041802) 23 O ( 0.000000, 0.000000, -0.009246) 24 O ( 0.000000, 0.000000, -0.000821) 25 O ( 0.000000, 0.000000, -0.000220) 26 O ( 0.000000, 0.000000, 0.233775) 27 O ( 0.000000, 0.000000, 0.046523) 28 O ( 0.000000, 0.000000, 0.050669) 29 O ( 0.000000, 0.000000, -0.006293) 30 O ( 0.000000, 0.000000, 0.021739) 31 O ( 0.000000, 0.000000, -0.013073) 32 O ( 0.000000, 0.000000, -0.013089) 33 O ( 0.000000, 0.000000, -0.007237) 34 O ( 0.000000, 0.000000, 0.000073) 35 O ( 0.000000, 0.000000, -0.000710) 36 O ( 0.000000, 0.000000, -0.000989) 37 O ( 0.000000, 0.000000, 0.014421) 38 O ( 0.000000, 0.000000, 0.043655) 39 O ( 0.000000, 0.000000, 0.000361) 40 O ( 0.000000, 0.000000, 0.001227) 41 O ( 0.000000, 0.000000, 0.034265) 42 O ( 0.000000, 0.000000, 0.033449) 43 O ( 0.000000, 0.000000, 0.030640) 44 O ( 0.000000, 0.000000, 0.141133) 45 O ( 0.000000, 0.000000, 0.137953) 46 O ( 0.000000, 0.000000, 0.139658) 47 Ru ( 0.000000, 0.000000, -0.182684) 48 Ru ( 0.000000, 0.000000, 0.576089) 49 Ru ( 0.000000, 0.000000, -0.063331) 50 Ru ( 0.000000, 0.000000, 0.061764) 51 Ru ( 0.000000, 0.000000, -0.013015) 52 Ru ( 0.000000, 0.000000, -0.066098) 53 Ru ( 0.000000, 0.000000, -0.005739) 54 Ru ( 0.000000, 0.000000, 0.748374) 55 Ru ( 0.000000, 0.000000, -0.200319) 56 Ru ( 0.000000, 0.000000, 0.562106) 57 Ru ( 0.000000, 0.000000, -0.078013) 58 Ru ( 0.000000, 0.000000, 0.045178) 59 Ru ( 0.000000, 0.000000, -0.190397) 60 Ru ( 0.000000, 0.000000, -0.090857) 61 Ru ( 0.000000, 0.000000, -0.021528) 62 Ru ( 0.000000, 0.000000, -0.207034) 63 Ru ( 0.000000, 0.000000, 0.578656) 64 Ru ( 0.000000, 0.000000, -0.064643) 65 Ru ( 0.000000, 0.000000, 0.009231) 66 Ru ( 0.000000, 0.000000, 0.040721) 67 Ru ( 0.000000, 0.000000, -0.188448) 68 Ru ( 0.000000, 0.000000, -0.283274) 69 O ( 0.000000, 0.000000, -0.032103) 70 O ( 0.000000, 0.000000, -0.014304) 71 Ni ( 0.000000, 0.000000, 1.112748) 72 Ni ( 0.000000, 0.000000, 0.888576) 73 O ( 0.000000, 0.000000, 0.010437) 74 O ( 0.000000, 0.000000, -0.002005) 75 H ( 0.000000, 0.000000, 0.000042) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +404.795112 Potential: -564.281708 External: +0.000000 XC: -396.422735 Entropy (-ST): -1.568739 Local: +24.746771 -------------------------- Free energy: -532.731299 Extrapolated: -531.946929 Dipole-layer corrected work functions: 5.650981, 5.840968 eV Spin contamination: 2.192463 electrons Fermi level: -5.74597 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93912 0.29114 -5.70499 0.13298 0 344 -5.87009 0.25859 -5.68565 0.11787 0 345 -5.84019 0.23985 -5.61863 0.07289 0 346 -5.80021 0.21079 -5.61412 0.07035 1 343 -5.92441 0.28541 -5.75585 0.17489 1 344 -5.89131 0.27017 -5.67866 0.11260 1 345 -5.85341 0.24848 -5.61677 0.07184 1 346 -5.83051 0.23320 -5.53545 0.03620 No gap Forces in eV/Ang: 0 O -0.00112 -0.01725 -0.31296 1 O 0.00018 -0.00947 0.45397 2 O -0.46743 -0.00187 -0.66867 3 O 0.46766 -0.00145 -0.66797 4 O 0.00536 -0.05014 0.05839 5 O -0.00976 0.03818 0.26418 6 O -0.00880 0.00860 -0.05956 7 O 0.00567 0.00724 -0.07210 8 O -0.00943 0.14685 0.16345 9 O -0.02233 0.00668 -0.00766 10 O 0.02446 -0.08417 -0.03721 11 O -0.03637 -0.08086 -0.05445 12 O -0.02346 0.01750 -0.00992 13 O 0.09320 -0.00205 0.00993 14 O 0.00023 0.02457 -0.35912 15 O 0.00261 0.01108 0.43958 16 O -0.46132 -0.00406 -0.66880 17 O 0.46216 -0.00357 -0.66807 18 O -0.00376 0.05930 0.01220 19 O -0.01615 -0.06023 0.41770 20 O -0.05689 0.00640 -0.02656 21 O 0.05311 0.00912 -0.04245 22 O 0.02218 0.08679 0.06922 23 O 0.01374 0.00663 -0.05070 24 O -0.02463 -0.01306 0.02330 25 O 0.02892 -0.02067 0.02466 26 O 0.00811 0.01567 0.00321 27 O -0.21964 0.17144 -0.03323 28 O 0.26601 0.13202 -0.04206 29 O -0.00470 0.01384 -0.35519 30 O 0.00256 -0.01837 0.41467 31 O -0.47429 0.00604 -0.66871 32 O 0.47506 0.00581 -0.66724 33 O -0.00463 -0.01078 -0.01469 34 O -0.01338 0.12809 0.52023 35 O -0.04220 -0.00746 -0.06047 36 O 0.03866 -0.00639 -0.07025 37 O 0.00210 -0.02097 -0.02555 38 O 0.01478 -0.02510 -0.19688 39 O 0.01818 -0.01821 -0.05726 40 O 0.01166 -0.01794 -0.02680 41 O 0.07565 0.00131 0.08109 42 O -0.16423 -0.04579 -0.03098 43 O 0.16635 -0.05938 -0.03424 44 O 0.00027 -0.00143 1.50856 45 O 0.00029 -0.00020 1.50518 46 O 0.00002 0.00064 1.51237 47 Ru -0.00013 -0.00451 1.64285 48 Ru -0.00156 0.01566 -2.46064 49 Ru -0.00002 0.04122 0.29998 50 Ru 0.00773 0.01294 -0.38758 51 Ru 0.00969 0.00012 -0.08050 52 Ru 0.00284 -0.01767 -0.09501 53 Ru -0.01036 0.00858 -0.00469 54 Ru -0.01124 0.00349 -0.10644 55 Ru -0.00008 0.00135 1.64907 56 Ru -0.00221 0.00119 -2.43605 57 Ru -0.00933 -0.05033 0.37815 58 Ru 0.01269 0.04135 -0.35261 59 Ru 0.00211 0.07156 0.01372 60 Ru 0.00383 -0.02036 0.05634 61 Ru -0.00644 0.08259 -0.01857 62 Ru -0.00015 0.00277 1.65436 63 Ru -0.00245 -0.01380 -2.45747 64 Ru -0.00877 0.06377 0.43074 65 Ru 0.00908 -0.09433 -0.28986 66 Ru -0.00499 -0.04891 -0.00776 67 Ru 0.00793 0.03307 0.07148 68 Ru 0.06368 0.05130 0.01781 69 O 0.00644 -0.01751 0.11517 70 O 0.01164 0.04801 0.07316 71 Ni -0.02618 -0.15203 0.09318 72 Ni -0.02167 -0.27576 0.10450 73 O -0.09913 -0.00028 -0.00387 74 O 0.02883 0.10760 -0.05226 75 H -0.00582 -0.00409 -0.00814 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192809 0.003471 20.162146 ( 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 0.000439 0.025992 23.373801 ( 0.0000, 0.0000, 0.0000) 9 O 3.189663 0.008111 22.765512 ( 0.0000, 0.0000, 0.0000) 10 O 1.243834 1.547136 21.410488 ( 0.0000, 0.0000, 0.0000) 11 O 5.135400 1.547803 21.408567 ( 0.0000, 0.0000, 0.0000) 12 O -0.004966 0.045935 25.735826 ( 0.0000, 0.0000, 0.0000) 13 O 4.409283 1.604593 24.679216 ( 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 3.191087 3.109136 20.173676 ( 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 0.003036 3.050482 23.324912 ( 0.0000, 0.0000, 0.0000) 23 O 3.187433 3.117776 22.703278 ( 0.0000, 0.0000, 0.0000) 24 O 1.237610 4.669415 21.420602 ( 0.0000, 0.0000, 0.0000) 25 O 5.146971 4.669187 21.420332 ( 0.0000, 0.0000, 0.0000) 26 O -0.005562 3.057600 25.866386 ( 0.0000, 0.0000, 0.0000) 27 O 4.417574 4.665790 24.678822 ( 0.0000, 0.0000, 0.0000) 28 O 1.969321 4.673464 24.705512 ( 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 3.192116 6.227631 20.175056 ( 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 -0.004691 6.291403 23.398753 ( 0.0000, 0.0000, 0.0000) 38 O 3.190439 6.230810 22.575164 ( 0.0000, 0.0000, 0.0000) 39 O 1.228350 7.786431 21.424982 ( 0.0000, 0.0000, 0.0000) 40 O 5.151354 7.785463 21.421196 ( 0.0000, 0.0000, 0.0000) 41 O -0.159783 6.230941 26.005753 ( 0.0000, 0.0000, 0.0000) 42 O 4.415171 7.777207 24.707572 ( 0.0000, 0.0000, 0.0000) 43 O 1.967167 7.765411 24.731864 ( 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 -0.008972 0.003904 21.413699 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187943 1.555465 21.482666 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197877 -0.023222 24.914019 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000040 1.643398 24.705152 ( 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 -0.006536 3.105990 21.421727 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190908 4.644458 21.446156 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196329 3.193159 24.984701 ( 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 -0.006360 6.220404 21.452904 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190102 7.815423 21.453780 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001582 7.798060 24.660783 ( 0.0000, 0.0000, 0.0000) 69 O 3.208300 3.100134 26.663537 ( 0.0000, 0.0000, 0.0000) 70 O 3.208862 0.074035 26.604427 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193835 6.211856 24.517663 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.003499 4.635874 24.645815 ( 0.0000, 0.0000, 2.8000) 73 O 1.983801 1.604148 24.688025 ( 0.0000, 0.0000, 0.0000) 74 O 0.767380 6.266802 27.111381 ( 0.0000, 0.0000, 0.0000) 75 H 0.304898 5.676493 27.743747 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:30:26 -2.21 +inf -532.344137 3 1 +3.1703 iter: 2 05:31:34 -2.01 -2.42 -561.704735 3 1 +0.8170 iter: 3 05:32:42 -2.17 -1.40 -531.801876 3 1 +3.4957 iter: 4 05:33:48 -2.73 -2.87 -531.977004 3 1 +3.6361 iter: 5 05:34:56 -3.33 -2.89 -531.970338 3 1 +3.8025 iter: 6 05:36:03 -3.87 -3.01 -531.954668 2 1 +4.0576 iter: 7 05:37:10 -4.26 -3.16 -531.953810 3 1 +4.1569 iter: 8 05:38:17 -4.45 -3.12 -531.956735 3 1 +4.0494 iter: 9 05:39:25 -4.62 -3.43 -531.958801 2 1 +3.9801 iter: 10 05:40:31 -4.86 -3.33 -531.954394 2 1 +4.0114 iter: 11 05:41:38 -4.86 -3.55 -531.953351 2 1 +4.0549 iter: 12 05:42:46 -5.18 -3.79 -531.955667 2 1 +4.0157 iter: 13 05:43:54 -5.35 -3.62 -531.952565 2 1 +4.0608 iter: 14 05:45:04 -5.86 -3.79 -531.954199 2 1 +4.0426 iter: 15 05:46:10 -6.28 -3.98 -531.953327 2 1 +4.0492 iter: 16 05:47:18 -6.40 -4.13 -531.954363 2 1 +4.0380 iter: 17 05:48:27 -6.72 -4.09 -531.953313 2 1 +4.0490 iter: 18 05:49:35 -6.59 -4.24 -531.953778 2 1 +4.0449 iter: 19 05:50:43 -6.44 -4.33 -531.953365 2 1 +4.0525 iter: 20 05:51:51 -6.82 -4.29 -531.953909 2 1 +4.0434 iter: 21 05:52:58 -7.03 -4.26 -531.953438 2 1 +4.0509 iter: 22 05:54:05 -7.43 -4.42 -531.953951 2 1 +4.0468 Converged after 22 iterations. Dipole moment: (-51.696032, -58.237042, -0.060786) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.053355) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002537) 1 O ( 0.000000, 0.000000, 0.025515) 2 O ( 0.000000, 0.000000, -0.012407) 3 O ( 0.000000, 0.000000, -0.012388) 4 O ( 0.000000, 0.000000, -0.018501) 5 O ( 0.000000, 0.000000, 0.007727) 6 O ( 0.000000, 0.000000, -0.000526) 7 O ( 0.000000, 0.000000, -0.000756) 8 O ( 0.000000, 0.000000, -0.027556) 9 O ( 0.000000, 0.000000, -0.016132) 10 O ( 0.000000, 0.000000, -0.000819) 11 O ( 0.000000, 0.000000, -0.000098) 12 O ( 0.000000, 0.000000, 0.047936) 13 O ( 0.000000, 0.000000, 0.011199) 14 O ( 0.000000, 0.000000, -0.005261) 15 O ( 0.000000, 0.000000, 0.023641) 16 O ( 0.000000, 0.000000, -0.013002) 17 O ( 0.000000, 0.000000, -0.012888) 18 O ( 0.000000, 0.000000, -0.009194) 19 O ( 0.000000, 0.000000, -0.000901) 20 O ( 0.000000, 0.000000, -0.000862) 21 O ( 0.000000, 0.000000, -0.001087) 22 O ( 0.000000, 0.000000, 0.039656) 23 O ( 0.000000, 0.000000, -0.008702) 24 O ( 0.000000, 0.000000, -0.000953) 25 O ( 0.000000, 0.000000, -0.000362) 26 O ( 0.000000, 0.000000, 0.219508) 27 O ( 0.000000, 0.000000, 0.042279) 28 O ( 0.000000, 0.000000, 0.046365) 29 O ( 0.000000, 0.000000, -0.006274) 30 O ( 0.000000, 0.000000, 0.021673) 31 O ( 0.000000, 0.000000, -0.012811) 32 O ( 0.000000, 0.000000, -0.012822) 33 O ( 0.000000, 0.000000, -0.007113) 34 O ( 0.000000, 0.000000, -0.000034) 35 O ( 0.000000, 0.000000, -0.000729) 36 O ( 0.000000, 0.000000, -0.000985) 37 O ( 0.000000, 0.000000, 0.012463) 38 O ( 0.000000, 0.000000, 0.042727) 39 O ( 0.000000, 0.000000, 0.000441) 40 O ( 0.000000, 0.000000, 0.001255) 41 O ( 0.000000, 0.000000, 0.027217) 42 O ( 0.000000, 0.000000, 0.030805) 43 O ( 0.000000, 0.000000, 0.027916) 44 O ( 0.000000, 0.000000, 0.138834) 45 O ( 0.000000, 0.000000, 0.135667) 46 O ( 0.000000, 0.000000, 0.137325) 47 Ru ( 0.000000, 0.000000, -0.179823) 48 Ru ( 0.000000, 0.000000, 0.568501) 49 Ru ( 0.000000, 0.000000, -0.062505) 50 Ru ( 0.000000, 0.000000, 0.061540) 51 Ru ( 0.000000, 0.000000, -0.011832) 52 Ru ( 0.000000, 0.000000, -0.064252) 53 Ru ( 0.000000, 0.000000, -0.002930) 54 Ru ( 0.000000, 0.000000, 0.735647) 55 Ru ( 0.000000, 0.000000, -0.197209) 56 Ru ( 0.000000, 0.000000, 0.554274) 57 Ru ( 0.000000, 0.000000, -0.076697) 58 Ru ( 0.000000, 0.000000, 0.044365) 59 Ru ( 0.000000, 0.000000, -0.194672) 60 Ru ( 0.000000, 0.000000, -0.091849) 61 Ru ( 0.000000, 0.000000, -0.021081) 62 Ru ( 0.000000, 0.000000, -0.203915) 63 Ru ( 0.000000, 0.000000, 0.570593) 64 Ru ( 0.000000, 0.000000, -0.063088) 65 Ru ( 0.000000, 0.000000, 0.008342) 66 Ru ( 0.000000, 0.000000, 0.041896) 67 Ru ( 0.000000, 0.000000, -0.190139) 68 Ru ( 0.000000, 0.000000, -0.284106) 69 O ( 0.000000, 0.000000, -0.031312) 70 O ( 0.000000, 0.000000, -0.012912) 71 Ni ( 0.000000, 0.000000, 1.069874) 72 Ni ( 0.000000, 0.000000, 0.859578) 73 O ( 0.000000, 0.000000, 0.010598) 74 O ( 0.000000, 0.000000, -0.004524) 75 H ( 0.000000, 0.000000, 0.000061) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.103237 Potential: -562.875495 External: +0.000000 XC: -396.130136 Entropy (-ST): -1.577131 Local: +24.737009 -------------------------- Free energy: -532.742516 Extrapolated: -531.953951 Dipole-layer corrected work functions: 5.650588, 5.835009 eV Spin contamination: 2.170746 electrons Fermi level: -5.74280 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93593 0.29113 -5.70209 0.13321 0 344 -5.86480 0.25736 -5.68505 0.11984 0 345 -5.82251 0.22979 -5.61810 0.07441 0 346 -5.77919 0.19667 -5.61394 0.07203 1 343 -5.92010 0.28495 -5.75435 0.17628 1 344 -5.88605 0.26910 -5.67745 0.11407 1 345 -5.83540 0.23875 -5.61652 0.07350 1 346 -5.81364 0.22335 -5.54351 0.03998 No gap Forces in eV/Ang: 0 O -0.00128 -0.01795 -0.31465 1 O 0.00095 -0.00800 0.45646 2 O -0.46665 -0.00147 -0.66844 3 O 0.46702 -0.00107 -0.66782 4 O 0.00701 -0.02280 0.02349 5 O -0.00842 0.03983 0.26890 6 O -0.01091 0.00628 -0.05406 7 O 0.00742 0.00540 -0.06755 8 O -0.00432 0.08923 0.07210 9 O -0.01101 0.00405 -0.00477 10 O 0.01212 -0.04904 -0.02468 11 O -0.02070 -0.04700 -0.03708 12 O -0.01947 0.01155 -0.01858 13 O 0.02970 0.00000 -0.00396 14 O 0.00013 0.02207 -0.35602 15 O 0.00261 0.01026 0.44169 16 O -0.46035 -0.00441 -0.66875 17 O 0.46114 -0.00388 -0.66801 18 O -0.00370 0.02577 0.00831 19 O -0.01628 -0.07219 0.43840 20 O -0.05546 0.00721 -0.02911 21 O 0.05154 0.00974 -0.04523 22 O 0.00510 -0.00629 0.04839 23 O 0.00459 0.00816 -0.02132 24 O -0.01674 -0.00942 0.01374 25 O 0.02131 -0.01425 0.01578 26 O 0.00076 -0.04081 0.03205 27 O -0.13725 0.06817 -0.05212 28 O 0.11040 0.09081 -0.03741 29 O -0.00493 0.01464 -0.35443 30 O 0.00282 -0.01730 0.41778 31 O -0.47289 0.00607 -0.66833 32 O 0.47352 0.00587 -0.66677 33 O -0.00141 -0.00403 -0.00510 34 O -0.01396 0.13093 0.52456 35 O -0.04407 -0.00625 -0.05729 36 O 0.04018 -0.00542 -0.06898 37 O -0.00132 -0.02562 -0.00448 38 O 0.00379 -0.01175 -0.07683 39 O 0.01022 -0.00881 -0.03679 40 O 0.00516 -0.01011 -0.02034 41 O 0.03755 0.07361 0.02105 42 O -0.09364 0.00668 -0.01936 43 O 0.05674 -0.04086 0.00499 44 O 0.00034 -0.00060 1.50745 45 O 0.00039 -0.00112 1.50518 46 O 0.00002 0.00103 1.51279 47 Ru -0.00011 -0.00392 1.64182 48 Ru -0.00190 0.01528 -2.45921 49 Ru -0.00319 0.03419 0.31801 50 Ru 0.00802 0.02663 -0.37412 51 Ru 0.00501 -0.00410 -0.04037 52 Ru 0.00052 -0.01468 -0.04645 53 Ru -0.00586 0.00504 0.00613 54 Ru -0.00930 0.03018 -0.01361 55 Ru -0.00004 0.00149 1.64726 56 Ru -0.00222 0.00106 -2.43743 57 Ru -0.00935 -0.04145 0.37459 58 Ru 0.01397 0.03656 -0.34545 59 Ru 0.00201 0.00509 -0.00536 60 Ru 0.00211 -0.00410 0.01660 61 Ru -0.00037 0.04500 0.00441 62 Ru -0.00027 0.00191 1.65201 63 Ru -0.00252 -0.01396 -2.45659 64 Ru -0.01005 0.05719 0.43741 65 Ru 0.00983 -0.10017 -0.28110 66 Ru -0.00144 -0.02031 -0.00066 67 Ru 0.00391 0.02048 0.02078 68 Ru 0.02251 0.01360 0.02274 69 O 0.00333 -0.00428 0.06830 70 O 0.00693 0.03055 0.04350 71 Ni -0.01102 -0.07917 0.00539 72 Ni -0.01317 -0.12144 0.07686 73 O -0.03571 0.00013 -0.01419 74 O 0.04651 0.06067 -0.02410 75 H 0.00002 -0.00342 -0.00509 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192675 0.002721 20.163161 ( 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 0.000356 0.029335 23.376757 ( 0.0000, 0.0000, 0.0000) 9 O 3.189228 0.007976 22.765579 ( 0.0000, 0.0000, 0.0000) 10 O 1.243883 1.546638 21.410695 ( 0.0000, 0.0000, 0.0000) 11 O 5.135185 1.547224 21.408437 ( 0.0000, 0.0000, 0.0000) 12 O -0.004961 0.044052 25.736311 ( 0.0000, 0.0000, 0.0000) 13 O 4.410728 1.604209 24.680192 ( 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 3.190996 3.110041 20.173706 ( 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 0.003071 3.055635 23.327044 ( 0.0000, 0.0000, 0.0000) 23 O 3.187417 3.118015 22.704370 ( 0.0000, 0.0000, 0.0000) 24 O 1.237476 4.669468 21.421017 ( 0.0000, 0.0000, 0.0000) 25 O 5.147057 4.669158 21.420586 ( 0.0000, 0.0000, 0.0000) 26 O -0.005420 3.060351 25.862595 ( 0.0000, 0.0000, 0.0000) 27 O 4.413145 4.670514 24.677983 ( 0.0000, 0.0000, 0.0000) 28 O 1.973162 4.678202 24.705157 ( 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 3.191989 6.227335 20.174866 ( 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 -0.004719 6.289040 23.399053 ( 0.0000, 0.0000, 0.0000) 38 O 3.190429 6.230202 22.572999 ( 0.0000, 0.0000, 0.0000) 39 O 1.228290 7.786275 21.424849 ( 0.0000, 0.0000, 0.0000) 40 O 5.151704 7.785357 21.421477 ( 0.0000, 0.0000, 0.0000) 41 O -0.159348 6.228454 26.005529 ( 0.0000, 0.0000, 0.0000) 42 O 4.412920 7.774752 24.707141 ( 0.0000, 0.0000, 0.0000) 43 O 1.969167 7.762380 24.731213 ( 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 -0.008813 0.004114 21.413282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187946 1.555585 21.482026 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198037 -0.023347 24.914274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000075 1.642675 24.703969 ( 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 -0.006537 3.107114 21.422530 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190898 4.644038 21.447020 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196293 3.194103 24.984775 ( 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 -0.006420 6.219948 21.453054 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190186 7.815414 21.454941 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002338 7.797170 24.661302 ( 0.0000, 0.0000, 0.0000) 69 O 3.208485 3.099431 26.663868 ( 0.0000, 0.0000, 0.0000) 70 O 3.208963 0.074217 26.604697 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193585 6.210363 24.520329 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.003432 4.633281 24.645814 ( 0.0000, 0.0000, 2.8000) 73 O 1.982614 1.603999 24.688490 ( 0.0000, 0.0000, 0.0000) 74 O 0.766440 6.267362 27.110868 ( 0.0000, 0.0000, 0.0000) 75 H 0.304767 5.676601 27.743783 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:56:25 -3.23 +inf -532.022335 3 1 +4.3596 iter: 2 05:57:33 -2.55 -2.61 -540.675852 3 1 +2.1701 iter: 3 05:58:40 -2.53 -1.66 -531.843677 3 1 +3.2786 iter: 4 05:59:47 -3.25 -3.08 -531.934380 3 1 +3.7178 iter: 5 06:00:54 -3.63 -3.29 -531.950546 3 1 +3.9143 iter: 6 06:02:01 -3.99 -3.42 -531.952573 3 1 +3.9713 iter: 7 06:03:09 -4.52 -3.73 -531.954484 2 1 +3.9667 iter: 8 06:04:16 -4.95 -3.74 -531.952080 2 1 +4.0094 iter: 9 06:05:22 -5.46 -3.77 -531.956167 2 1 +3.9806 iter: 10 06:06:29 -5.56 -3.70 -531.952250 2 1 +4.0168 iter: 11 06:07:36 -5.55 -3.87 -531.952739 2 1 +4.0207 iter: 12 06:08:43 -5.81 -4.08 -531.953220 2 1 +4.0157 iter: 13 06:09:53 -6.11 -4.26 -531.954433 2 1 +3.9994 iter: 14 06:11:00 -6.71 -4.26 -531.953605 2 1 +4.0036 iter: 15 06:12:07 -7.18 -4.51 -531.953229 2 1 +4.0147 iter: 16 06:13:14 -7.16 -4.23 -531.953893 2 1 +4.0060 iter: 17 06:14:20 -7.59 -4.53 -531.953809 2 1 +4.0042 Converged after 17 iterations. Dipole moment: (-51.755308, -58.301038, -0.059542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.012502) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002486) 1 O ( 0.000000, 0.000000, 0.025633) 2 O ( 0.000000, 0.000000, -0.012376) 3 O ( 0.000000, 0.000000, -0.012358) 4 O ( 0.000000, 0.000000, -0.018085) 5 O ( 0.000000, 0.000000, 0.007658) 6 O ( 0.000000, 0.000000, -0.000559) 7 O ( 0.000000, 0.000000, -0.000787) 8 O ( 0.000000, 0.000000, -0.027331) 9 O ( 0.000000, 0.000000, -0.016182) 10 O ( 0.000000, 0.000000, -0.000796) 11 O ( 0.000000, 0.000000, -0.000032) 12 O ( 0.000000, 0.000000, 0.048157) 13 O ( 0.000000, 0.000000, 0.011354) 14 O ( 0.000000, 0.000000, -0.005169) 15 O ( 0.000000, 0.000000, 0.023784) 16 O ( 0.000000, 0.000000, -0.012992) 17 O ( 0.000000, 0.000000, -0.012877) 18 O ( 0.000000, 0.000000, -0.008998) 19 O ( 0.000000, 0.000000, -0.000888) 20 O ( 0.000000, 0.000000, -0.000855) 21 O ( 0.000000, 0.000000, -0.001084) 22 O ( 0.000000, 0.000000, 0.039260) 23 O ( 0.000000, 0.000000, -0.008455) 24 O ( 0.000000, 0.000000, -0.000958) 25 O ( 0.000000, 0.000000, -0.000350) 26 O ( 0.000000, 0.000000, 0.214948) 27 O ( 0.000000, 0.000000, 0.040342) 28 O ( 0.000000, 0.000000, 0.044485) 29 O ( 0.000000, 0.000000, -0.006191) 30 O ( 0.000000, 0.000000, 0.021850) 31 O ( 0.000000, 0.000000, -0.012778) 32 O ( 0.000000, 0.000000, -0.012785) 33 O ( 0.000000, 0.000000, -0.006936) 34 O ( 0.000000, 0.000000, 0.000035) 35 O ( 0.000000, 0.000000, -0.000754) 36 O ( 0.000000, 0.000000, -0.000998) 37 O ( 0.000000, 0.000000, 0.011673) 38 O ( 0.000000, 0.000000, 0.042305) 39 O ( 0.000000, 0.000000, 0.000433) 40 O ( 0.000000, 0.000000, 0.001236) 41 O ( 0.000000, 0.000000, 0.025056) 42 O ( 0.000000, 0.000000, 0.029618) 43 O ( 0.000000, 0.000000, 0.026723) 44 O ( 0.000000, 0.000000, 0.139420) 45 O ( 0.000000, 0.000000, 0.136323) 46 O ( 0.000000, 0.000000, 0.137948) 47 Ru ( 0.000000, 0.000000, -0.179727) 48 Ru ( 0.000000, 0.000000, 0.570964) 49 Ru ( 0.000000, 0.000000, -0.062614) 50 Ru ( 0.000000, 0.000000, 0.061730) 51 Ru ( 0.000000, 0.000000, -0.013434) 52 Ru ( 0.000000, 0.000000, -0.062126) 53 Ru ( 0.000000, 0.000000, -0.000996) 54 Ru ( 0.000000, 0.000000, 0.733955) 55 Ru ( 0.000000, 0.000000, -0.197409) 56 Ru ( 0.000000, 0.000000, 0.556710) 57 Ru ( 0.000000, 0.000000, -0.076247) 58 Ru ( 0.000000, 0.000000, 0.043799) 59 Ru ( 0.000000, 0.000000, -0.197052) 60 Ru ( 0.000000, 0.000000, -0.089613) 61 Ru ( 0.000000, 0.000000, -0.019055) 62 Ru ( 0.000000, 0.000000, -0.204058) 63 Ru ( 0.000000, 0.000000, 0.572527) 64 Ru ( 0.000000, 0.000000, -0.062410) 65 Ru ( 0.000000, 0.000000, 0.008778) 66 Ru ( 0.000000, 0.000000, 0.042115) 67 Ru ( 0.000000, 0.000000, -0.189646) 68 Ru ( 0.000000, 0.000000, -0.280313) 69 O ( 0.000000, 0.000000, -0.030503) 70 O ( 0.000000, 0.000000, -0.012133) 71 Ni ( 0.000000, 0.000000, 1.046665) 72 Ni ( 0.000000, 0.000000, 0.844614) 73 O ( 0.000000, 0.000000, 0.010739) 74 O ( 0.000000, 0.000000, -0.005112) 75 H ( 0.000000, 0.000000, 0.000073) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +402.641386 Potential: -562.490508 External: +0.000000 XC: -396.051307 Entropy (-ST): -1.578979 Local: +24.736110 -------------------------- Free energy: -532.743299 Extrapolated: -531.953809 Dipole-layer corrected work functions: 5.649740, 5.830387 eV Spin contamination: 2.159246 electrons Fermi level: -5.74006 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93370 0.29132 -5.69950 0.13332 0 344 -5.86186 0.25723 -5.68308 0.12042 0 345 -5.81593 0.22702 -5.61515 0.07428 0 346 -5.77367 0.19441 -5.61185 0.07239 1 343 -5.91712 0.28484 -5.75196 0.17657 1 344 -5.88277 0.26881 -5.67509 0.11435 1 345 -5.83093 0.23757 -5.61352 0.07335 1 346 -5.80434 0.21846 -5.54472 0.04139 No gap Forces in eV/Ang: 0 O -0.00135 -0.01849 -0.31412 1 O 0.00107 -0.00795 0.45604 2 O -0.46744 -0.00181 -0.66723 3 O 0.46784 -0.00140 -0.66665 4 O 0.00697 -0.01152 -0.00419 5 O -0.00810 0.03892 0.26217 6 O -0.01260 0.00517 -0.05039 7 O 0.00897 0.00435 -0.06401 8 O -0.00343 0.01899 0.00111 9 O -0.00508 0.00728 -0.00066 10 O 0.00581 -0.02565 -0.01957 11 O -0.00971 -0.02443 -0.02759 12 O -0.01752 0.02186 -0.01125 13 O -0.01868 0.01389 -0.00522 14 O 0.00013 0.02096 -0.35442 15 O 0.00263 0.01022 0.44215 16 O -0.46108 -0.00399 -0.66755 17 O 0.46185 -0.00346 -0.66681 18 O -0.00242 0.00869 0.00532 19 O -0.01621 -0.07740 0.44688 20 O -0.05526 0.00784 -0.03013 21 O 0.05135 0.01023 -0.04647 22 O 0.00304 -0.08051 -0.00544 23 O 0.00290 -0.00466 -0.02823 24 O -0.00547 -0.00889 0.00555 25 O 0.01000 -0.01252 0.00788 26 O 0.00067 -0.07084 0.08982 27 O -0.02154 -0.03227 -0.02820 28 O 0.00397 -0.00640 -0.00982 29 O -0.00502 0.01501 -0.35364 30 O 0.00291 -0.01675 0.41843 31 O -0.47359 0.00599 -0.66702 32 O 0.47419 0.00577 -0.66546 33 O 0.00084 0.00024 -0.00514 34 O -0.01458 0.13024 0.52450 35 O -0.04488 -0.00575 -0.05603 36 O 0.04102 -0.00484 -0.06848 37 O -0.00112 0.00927 -0.00113 38 O 0.00169 0.00191 -0.00998 39 O 0.00197 -0.00460 -0.02369 40 O 0.00619 -0.00572 -0.01221 41 O 0.01104 0.09891 -0.00533 42 O -0.04037 0.02939 -0.01358 43 O 0.00756 0.00397 0.00993 44 O 0.00036 -0.00054 1.50913 45 O 0.00040 -0.00152 1.50709 46 O 0.00002 0.00142 1.51513 47 Ru -0.00010 -0.00465 1.64520 48 Ru -0.00199 0.01429 -2.45735 49 Ru -0.00351 0.03124 0.32618 50 Ru 0.00801 0.02888 -0.37215 51 Ru 0.00241 -0.00543 -0.00815 52 Ru -0.00100 -0.00355 -0.02635 53 Ru -0.00878 -0.00982 -0.01075 54 Ru -0.00607 0.00919 0.00003 55 Ru -0.00002 0.00166 1.64998 56 Ru -0.00222 0.00205 -2.43615 57 Ru -0.00954 -0.03922 0.37508 58 Ru 0.01415 0.03738 -0.34425 59 Ru 0.00094 -0.02000 0.00255 60 Ru 0.00166 -0.00890 -0.01139 61 Ru -0.00243 0.03011 -0.00700 62 Ru -0.00031 0.00237 1.65482 63 Ru -0.00251 -0.01419 -2.45527 64 Ru -0.01022 0.05647 0.43930 65 Ru 0.00975 -0.10183 -0.28109 66 Ru 0.00079 -0.00730 0.00200 67 Ru 0.00456 0.01403 -0.00058 68 Ru 0.00486 0.00183 0.00274 69 O 0.00190 0.00221 0.05535 70 O 0.00613 0.02814 0.04061 71 Ni -0.00727 -0.01786 -0.02243 72 Ni -0.01088 -0.04364 0.05547 73 O 0.00736 0.00916 -0.00991 74 O 0.05455 0.05014 0.01098 75 H 0.00827 0.00319 -0.00850 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193075 0.002748 20.162682 ( 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 0.000259 0.029436 23.376093 ( 0.0000, 0.0000, 0.0000) 9 O 3.189300 0.008137 22.765332 ( 0.0000, 0.0000, 0.0000) 10 O 1.244304 1.545434 21.409745 ( 0.0000, 0.0000, 0.0000) 11 O 5.134565 1.546183 21.407444 ( 0.0000, 0.0000, 0.0000) 12 O -0.005665 0.046272 25.735635 ( 0.0000, 0.0000, 0.0000) 13 O 4.410519 1.604760 24.678820 ( 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 3.190943 3.109923 20.173998 ( 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 0.003258 3.050950 23.326264 ( 0.0000, 0.0000, 0.0000) 23 O 3.187619 3.117954 22.702318 ( 0.0000, 0.0000, 0.0000) 24 O 1.237055 4.668933 21.420917 ( 0.0000, 0.0000, 0.0000) 25 O 5.147697 4.668545 21.420715 ( 0.0000, 0.0000, 0.0000) 26 O -0.005464 3.056878 25.868105 ( 0.0000, 0.0000, 0.0000) 27 O 4.413470 4.668193 24.677017 ( 0.0000, 0.0000, 0.0000) 28 O 1.972973 4.676839 24.704385 ( 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 3.192086 6.227552 20.174549 ( 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 -0.004741 6.290908 23.398591 ( 0.0000, 0.0000, 0.0000) 38 O 3.190573 6.230699 22.572030 ( 0.0000, 0.0000, 0.0000) 39 O 1.228654 7.786190 21.423854 ( 0.0000, 0.0000, 0.0000) 40 O 5.151550 7.785153 21.420652 ( 0.0000, 0.0000, 0.0000) 41 O -0.158558 6.233692 26.006655 ( 0.0000, 0.0000, 0.0000) 42 O 4.411794 7.776989 24.706847 ( 0.0000, 0.0000, 0.0000) 43 O 1.968863 7.763891 24.731923 ( 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 -0.008822 0.003515 21.412922 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187988 1.555245 21.481619 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197569 -0.022275 24.914944 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000359 1.644332 24.705165 ( 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 -0.006458 3.105441 21.421650 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190991 4.644034 21.446714 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196155 3.193004 24.985900 ( 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 -0.006419 6.220018 21.452937 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190270 7.816148 21.454779 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002191 7.798943 24.661051 ( 0.0000, 0.0000, 0.0000) 69 O 3.208420 3.100007 26.665106 ( 0.0000, 0.0000, 0.0000) 70 O 3.209121 0.075083 26.605362 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193474 6.209171 24.517330 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.002959 4.631590 24.648596 ( 0.0000, 0.0000, 2.8000) 73 O 1.982425 1.604335 24.687387 ( 0.0000, 0.0000, 0.0000) 74 O 0.768570 6.268154 27.111205 ( 0.0000, 0.0000, 0.0000) 75 H 0.305433 5.677024 27.742897 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:16:40 -3.31 +inf -532.016911 3 1 +4.4049 iter: 2 06:17:45 -2.61 -2.67 -539.567195 3 1 +2.1883 iter: 3 06:18:54 -2.57 -1.69 -531.859730 3 1 +3.2494 iter: 4 06:20:01 -3.27 -3.07 -531.934730 3 1 +3.7445 iter: 5 06:21:09 -3.62 -3.47 -531.951061 2 1 +3.9640 iter: 6 06:22:17 -3.97 -3.54 -531.954929 3 1 +4.0199 iter: 7 06:23:24 -4.51 -3.68 -531.956967 2 1 +4.0136 iter: 8 06:24:32 -5.06 -3.94 -531.958005 2 1 +4.0006 iter: 9 06:25:38 -5.51 -3.91 -531.956145 2 1 +4.0212 iter: 10 06:26:46 -5.90 -4.02 -531.957491 2 1 +4.0119 iter: 11 06:27:53 -6.08 -4.04 -531.956283 2 1 +4.0307 iter: 12 06:29:00 -6.38 -3.97 -531.956741 2 1 +4.0208 iter: 13 06:30:08 -6.53 -4.24 -531.956423 2 1 +4.0283 iter: 14 06:31:17 -6.50 -4.21 -531.956680 2 1 +4.0254 iter: 15 06:32:25 -6.75 -4.39 -531.956265 2 1 +4.0310 iter: 16 06:33:36 -7.13 -4.27 -531.956867 2 1 +4.0242 iter: 17 06:34:44 -7.49 -4.58 -531.956475 2 1 +4.0293 Converged after 17 iterations. Dipole moment: (-51.709835, -58.527864, -0.059021) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.020074) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002472) 1 O ( 0.000000, 0.000000, 0.025602) 2 O ( 0.000000, 0.000000, -0.012425) 3 O ( 0.000000, 0.000000, -0.012407) 4 O ( 0.000000, 0.000000, -0.018038) 5 O ( 0.000000, 0.000000, 0.007630) 6 O ( 0.000000, 0.000000, -0.000575) 7 O ( 0.000000, 0.000000, -0.000804) 8 O ( 0.000000, 0.000000, -0.027286) 9 O ( 0.000000, 0.000000, -0.016218) 10 O ( 0.000000, 0.000000, -0.000812) 11 O ( 0.000000, 0.000000, -0.000059) 12 O ( 0.000000, 0.000000, 0.047722) 13 O ( 0.000000, 0.000000, 0.011288) 14 O ( 0.000000, 0.000000, -0.005130) 15 O ( 0.000000, 0.000000, 0.023746) 16 O ( 0.000000, 0.000000, -0.013049) 17 O ( 0.000000, 0.000000, -0.012935) 18 O ( 0.000000, 0.000000, -0.008854) 19 O ( 0.000000, 0.000000, -0.000894) 20 O ( 0.000000, 0.000000, -0.000858) 21 O ( 0.000000, 0.000000, -0.001083) 22 O ( 0.000000, 0.000000, 0.040105) 23 O ( 0.000000, 0.000000, -0.008475) 24 O ( 0.000000, 0.000000, -0.000931) 25 O ( 0.000000, 0.000000, -0.000308) 26 O ( 0.000000, 0.000000, 0.215891) 27 O ( 0.000000, 0.000000, 0.040305) 28 O ( 0.000000, 0.000000, 0.044438) 29 O ( 0.000000, 0.000000, -0.006152) 30 O ( 0.000000, 0.000000, 0.021834) 31 O ( 0.000000, 0.000000, -0.012831) 32 O ( 0.000000, 0.000000, -0.012838) 33 O ( 0.000000, 0.000000, -0.006798) 34 O ( 0.000000, 0.000000, 0.000105) 35 O ( 0.000000, 0.000000, -0.000749) 36 O ( 0.000000, 0.000000, -0.000994) 37 O ( 0.000000, 0.000000, 0.011892) 38 O ( 0.000000, 0.000000, 0.041696) 39 O ( 0.000000, 0.000000, 0.000383) 40 O ( 0.000000, 0.000000, 0.001198) 41 O ( 0.000000, 0.000000, 0.025878) 42 O ( 0.000000, 0.000000, 0.029547) 43 O ( 0.000000, 0.000000, 0.026631) 44 O ( 0.000000, 0.000000, 0.139879) 45 O ( 0.000000, 0.000000, 0.136793) 46 O ( 0.000000, 0.000000, 0.138440) 47 Ru ( 0.000000, 0.000000, -0.180165) 48 Ru ( 0.000000, 0.000000, 0.572301) 49 Ru ( 0.000000, 0.000000, -0.062880) 50 Ru ( 0.000000, 0.000000, 0.061986) 51 Ru ( 0.000000, 0.000000, -0.014677) 52 Ru ( 0.000000, 0.000000, -0.060352) 53 Ru ( 0.000000, 0.000000, 0.000153) 54 Ru ( 0.000000, 0.000000, 0.731237) 55 Ru ( 0.000000, 0.000000, -0.198010) 56 Ru ( 0.000000, 0.000000, 0.558225) 57 Ru ( 0.000000, 0.000000, -0.076344) 58 Ru ( 0.000000, 0.000000, 0.043731) 59 Ru ( 0.000000, 0.000000, -0.196704) 60 Ru ( 0.000000, 0.000000, -0.088513) 61 Ru ( 0.000000, 0.000000, -0.017960) 62 Ru ( 0.000000, 0.000000, -0.204715) 63 Ru ( 0.000000, 0.000000, 0.573948) 64 Ru ( 0.000000, 0.000000, -0.062467) 65 Ru ( 0.000000, 0.000000, 0.009245) 66 Ru ( 0.000000, 0.000000, 0.042593) 67 Ru ( 0.000000, 0.000000, -0.189176) 68 Ru ( 0.000000, 0.000000, -0.279296) 69 O ( 0.000000, 0.000000, -0.029865) 70 O ( 0.000000, 0.000000, -0.011527) 71 Ni ( 0.000000, 0.000000, 1.039375) 72 Ni ( 0.000000, 0.000000, 0.845122) 73 O ( 0.000000, 0.000000, 0.010629) 74 O ( 0.000000, 0.000000, -0.004703) 75 H ( 0.000000, 0.000000, 0.000068) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +402.816876 Potential: -562.650009 External: +0.000000 XC: -396.070987 Entropy (-ST): -1.578602 Local: +24.736946 -------------------------- Free energy: -532.745776 Extrapolated: -531.956475 Dipole-layer corrected work functions: 5.650969, 5.830032 eV Spin contamination: 2.154826 electrons Fermi level: -5.74050 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93407 0.29129 -5.69947 0.13295 0 344 -5.86222 0.25719 -5.68386 0.12069 0 345 -5.81825 0.22838 -5.61384 0.07328 0 346 -5.77581 0.19579 -5.61150 0.07195 1 343 -5.91796 0.28501 -5.75167 0.17596 1 344 -5.88318 0.26880 -5.67493 0.11390 1 345 -5.83198 0.23799 -5.61212 0.07230 1 346 -5.80992 0.22230 -5.54459 0.04119 No gap Forces in eV/Ang: 0 O -0.00130 -0.01838 -0.31407 1 O 0.00080 -0.00766 0.45635 2 O -0.46843 -0.00171 -0.66774 3 O 0.46880 -0.00127 -0.66715 4 O 0.00403 -0.01191 -0.00335 5 O -0.00802 0.03640 0.25651 6 O -0.01295 0.00636 -0.05251 7 O 0.00946 0.00502 -0.06552 8 O -0.00297 0.02430 0.00621 9 O -0.00758 0.00820 0.00183 10 O 0.00743 -0.02701 -0.02278 11 O -0.00498 -0.02650 -0.02966 12 O -0.01729 0.01746 -0.01718 13 O -0.02641 0.01186 0.00745 14 O 0.00018 0.02059 -0.35507 15 O 0.00270 0.01034 0.44145 16 O -0.46207 -0.00398 -0.66793 17 O 0.46284 -0.00343 -0.66718 18 O -0.00213 0.01114 -0.00266 19 O -0.01618 -0.07720 0.44066 20 O -0.05622 0.00728 -0.03049 21 O 0.05239 0.00980 -0.04686 22 O 0.00371 -0.04671 0.00379 23 O 0.00410 -0.00483 -0.02102 24 O -0.00518 -0.00941 0.01036 25 O 0.00888 -0.01305 0.01070 26 O -0.00122 -0.04377 0.07567 27 O -0.02701 -0.01634 -0.02035 28 O 0.00062 -0.00616 -0.00054 29 O -0.00497 0.01470 -0.35431 30 O 0.00292 -0.01721 0.41738 31 O -0.47454 0.00582 -0.66752 32 O 0.47517 0.00558 -0.66599 33 O 0.00065 -0.00332 -0.00269 34 O -0.01460 0.12803 0.52133 35 O -0.04482 -0.00629 -0.05886 36 O 0.04118 -0.00500 -0.07040 37 O -0.00360 0.00175 0.00697 38 O 0.00117 -0.00220 -0.02840 39 O 0.00085 -0.00652 -0.02492 40 O 0.00866 -0.00708 -0.01043 41 O 0.01976 0.05905 0.00528 42 O -0.02599 0.01154 -0.01031 43 O 0.00884 -0.00478 0.00462 44 O 0.00035 -0.00037 1.50892 45 O 0.00038 -0.00143 1.50648 46 O 0.00003 0.00113 1.51454 47 Ru -0.00011 -0.00463 1.64651 48 Ru -0.00189 0.01481 -2.46220 49 Ru -0.00287 0.03037 0.31503 50 Ru 0.00794 0.02846 -0.37850 51 Ru 0.00288 0.00391 -0.01877 52 Ru -0.00366 -0.01624 -0.03581 53 Ru -0.00820 -0.02477 -0.01255 54 Ru -0.00505 -0.02816 -0.03039 55 Ru -0.00003 0.00184 1.65140 56 Ru -0.00220 0.00214 -2.44113 57 Ru -0.00980 -0.03873 0.37337 58 Ru 0.01378 0.03847 -0.34818 59 Ru 0.00133 0.00602 0.00691 60 Ru 0.00137 0.00806 -0.02015 61 Ru -0.00381 0.05859 -0.00567 62 Ru -0.00028 0.00210 1.65614 63 Ru -0.00246 -0.01479 -2.46040 64 Ru -0.01034 0.05762 0.43632 65 Ru 0.00966 -0.10183 -0.28558 66 Ru 0.00319 -0.02219 0.00169 67 Ru 0.00410 0.00425 -0.00964 68 Ru 0.00658 0.00106 0.01232 69 O 0.00310 -0.00076 0.04720 70 O 0.00885 0.03697 0.03875 71 Ni -0.00792 -0.00582 0.00728 72 Ni -0.00747 -0.03419 0.04292 73 O 0.01175 0.00939 0.00142 74 O 0.05455 0.04778 0.01150 75 H 0.01497 0.00763 -0.01147 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193897 0.002499 20.161747 ( 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 0.000002 0.030821 23.375365 ( 0.0000, 0.0000, 0.0000) 9 O 3.189206 0.008581 22.764926 ( 0.0000, 0.0000, 0.0000) 10 O 1.245366 1.542333 21.407358 ( 0.0000, 0.0000, 0.0000) 11 O 5.133232 1.543406 21.404833 ( 0.0000, 0.0000, 0.0000) 12 O -0.007429 0.050835 25.733961 ( 0.0000, 0.0000, 0.0000) 13 O 4.409703 1.606028 24.676437 ( 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 3.190787 3.110035 20.174404 ( 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 0.003745 3.042080 23.325258 ( 0.0000, 0.0000, 0.0000) 23 O 3.188147 3.117757 22.697972 ( 0.0000, 0.0000, 0.0000) 24 O 1.236072 4.667611 21.421024 ( 0.0000, 0.0000, 0.0000) 25 O 5.149180 4.666985 21.421237 ( 0.0000, 0.0000, 0.0000) 26 O -0.005565 3.050046 25.880045 ( 0.0000, 0.0000, 0.0000) 27 O 4.412977 4.664220 24.674689 ( 0.0000, 0.0000, 0.0000) 28 O 1.973087 4.674692 24.702932 ( 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 3.192282 6.227832 20.173793 ( 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 -0.004920 6.294400 23.397973 ( 0.0000, 0.0000, 0.0000) 38 O 3.190879 6.231579 22.568668 ( 0.0000, 0.0000, 0.0000) 39 O 1.229375 7.785845 21.421338 ( 0.0000, 0.0000, 0.0000) 40 O 5.151501 7.784564 21.418879 ( 0.0000, 0.0000, 0.0000) 41 O -0.156286 6.244443 26.009311 ( 0.0000, 0.0000, 0.0000) 42 O 4.408942 7.780988 24.706056 ( 0.0000, 0.0000, 0.0000) 43 O 1.968678 7.766257 24.733231 ( 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 -0.008767 0.002514 21.411688 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187957 1.554048 21.479997 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196462 -0.020672 24.916360 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001031 1.646485 24.706528 ( 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 -0.006258 3.102542 21.420112 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191205 4.644440 21.445611 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195743 3.192122 24.988507 ( 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 -0.006319 6.219492 21.452756 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190524 7.817544 21.454264 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002072 7.802590 24.660944 ( 0.0000, 0.0000, 0.0000) 69 O 3.208393 3.101022 26.668155 ( 0.0000, 0.0000, 0.0000) 70 O 3.209685 0.077753 26.607255 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193069 6.206674 24.512073 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.001889 4.627330 24.654926 ( 0.0000, 0.0000, 2.8000) 73 O 1.982131 1.605215 24.685381 ( 0.0000, 0.0000, 0.0000) 74 O 0.773735 6.270460 27.112191 ( 0.0000, 0.0000, 0.0000) 75 H 0.307341 5.678309 27.740626 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:37:04 -2.69 +inf -532.815760 3 1 +2.7284 iter: 2 06:38:11 -1.70 -2.16 -601.675522 4 1 +0.3503 iter: 3 06:39:19 -1.86 -1.29 -531.876962 3 1 +3.2774 iter: 4 06:40:27 -2.65 -2.59 -531.959065 4 1 +4.0102 iter: 5 06:41:34 -3.09 -2.84 -531.966356 3 1 +4.0650 iter: 6 06:42:40 -3.53 -3.19 -531.964351 3 1 +4.0645 iter: 7 06:43:47 -3.92 -3.40 -531.962543 2 1 +4.0286 iter: 8 06:44:54 -4.53 -3.61 -531.961377 2 1 +4.0607 iter: 9 06:46:03 -4.69 -3.58 -531.969271 2 1 +3.9610 iter: 10 06:47:11 -5.37 -3.35 -531.960688 2 1 +4.0183 iter: 11 06:48:19 -5.55 -3.75 -531.963215 3 1 +4.0133 iter: 12 06:49:28 -5.57 -3.75 -531.961399 2 1 +4.0285 iter: 13 06:50:36 -5.65 -3.93 -531.960800 2 1 +4.0430 iter: 14 06:51:43 -5.99 -4.12 -531.960559 2 1 +4.0583 iter: 15 06:52:51 -6.33 -4.00 -531.963025 2 1 +4.0209 iter: 16 06:53:59 -6.09 -3.79 -531.960435 2 1 +4.0545 iter: 17 06:55:06 -6.30 -4.11 -531.961769 2 1 +4.0524 iter: 18 06:56:14 -6.69 -4.17 -531.961065 2 1 +4.0612 iter: 19 06:57:23 -7.08 -4.18 -531.961219 2 1 +4.0636 iter: 20 06:58:31 -6.99 -4.19 -531.961605 2 1 +4.0619 iter: 21 06:59:39 -6.76 -4.38 -531.961907 2 1 +4.0622 iter: 22 07:00:47 -6.87 -4.57 -531.962348 2 1 +4.0574 iter: 23 07:01:54 -7.67 -4.78 -531.962171 2 1 +4.0589 Converged after 23 iterations. Dipole moment: (-51.625758, -59.076258, -0.061725) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.046700) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002459) 1 O ( 0.000000, 0.000000, 0.025510) 2 O ( 0.000000, 0.000000, -0.012419) 3 O ( 0.000000, 0.000000, -0.012402) 4 O ( 0.000000, 0.000000, -0.018411) 5 O ( 0.000000, 0.000000, 0.007638) 6 O ( 0.000000, 0.000000, -0.000574) 7 O ( 0.000000, 0.000000, -0.000810) 8 O ( 0.000000, 0.000000, -0.027728) 9 O ( 0.000000, 0.000000, -0.016508) 10 O ( 0.000000, 0.000000, -0.000777) 11 O ( 0.000000, 0.000000, -0.000078) 12 O ( 0.000000, 0.000000, 0.045294) 13 O ( 0.000000, 0.000000, 0.010831) 14 O ( 0.000000, 0.000000, -0.005116) 15 O ( 0.000000, 0.000000, 0.023622) 16 O ( 0.000000, 0.000000, -0.013036) 17 O ( 0.000000, 0.000000, -0.012923) 18 O ( 0.000000, 0.000000, -0.008716) 19 O ( 0.000000, 0.000000, -0.000966) 20 O ( 0.000000, 0.000000, -0.000860) 21 O ( 0.000000, 0.000000, -0.001072) 22 O ( 0.000000, 0.000000, 0.042437) 23 O ( 0.000000, 0.000000, -0.008863) 24 O ( 0.000000, 0.000000, -0.000855) 25 O ( 0.000000, 0.000000, -0.000212) 26 O ( 0.000000, 0.000000, 0.220203) 27 O ( 0.000000, 0.000000, 0.041330) 28 O ( 0.000000, 0.000000, 0.045441) 29 O ( 0.000000, 0.000000, -0.006138) 30 O ( 0.000000, 0.000000, 0.021733) 31 O ( 0.000000, 0.000000, -0.012839) 32 O ( 0.000000, 0.000000, -0.012850) 33 O ( 0.000000, 0.000000, -0.006652) 34 O ( 0.000000, 0.000000, 0.000132) 35 O ( 0.000000, 0.000000, -0.000714) 36 O ( 0.000000, 0.000000, -0.000973) 37 O ( 0.000000, 0.000000, 0.012590) 38 O ( 0.000000, 0.000000, 0.041024) 39 O ( 0.000000, 0.000000, 0.000353) 40 O ( 0.000000, 0.000000, 0.001210) 41 O ( 0.000000, 0.000000, 0.027652) 42 O ( 0.000000, 0.000000, 0.029833) 43 O ( 0.000000, 0.000000, 0.026765) 44 O ( 0.000000, 0.000000, 0.139988) 45 O ( 0.000000, 0.000000, 0.136829) 46 O ( 0.000000, 0.000000, 0.138537) 47 Ru ( 0.000000, 0.000000, -0.179516) 48 Ru ( 0.000000, 0.000000, 0.571404) 49 Ru ( 0.000000, 0.000000, -0.062685) 50 Ru ( 0.000000, 0.000000, 0.061834) 51 Ru ( 0.000000, 0.000000, -0.014957) 52 Ru ( 0.000000, 0.000000, -0.058612) 53 Ru ( 0.000000, 0.000000, 0.001519) 54 Ru ( 0.000000, 0.000000, 0.722774) 55 Ru ( 0.000000, 0.000000, -0.197320) 56 Ru ( 0.000000, 0.000000, 0.557585) 57 Ru ( 0.000000, 0.000000, -0.076426) 58 Ru ( 0.000000, 0.000000, 0.043931) 59 Ru ( 0.000000, 0.000000, -0.192974) 60 Ru ( 0.000000, 0.000000, -0.090640) 61 Ru ( 0.000000, 0.000000, -0.017889) 62 Ru ( 0.000000, 0.000000, -0.204263) 63 Ru ( 0.000000, 0.000000, 0.573723) 64 Ru ( 0.000000, 0.000000, -0.062794) 65 Ru ( 0.000000, 0.000000, 0.009236) 66 Ru ( 0.000000, 0.000000, 0.044359) 67 Ru ( 0.000000, 0.000000, -0.190461) 68 Ru ( 0.000000, 0.000000, -0.286340) 69 O ( 0.000000, 0.000000, -0.029700) 70 O ( 0.000000, 0.000000, -0.010701) 71 Ni ( 0.000000, 0.000000, 1.044039) 72 Ni ( 0.000000, 0.000000, 0.870008) 73 O ( 0.000000, 0.000000, 0.010080) 74 O ( 0.000000, 0.000000, -0.004262) 75 H ( 0.000000, 0.000000, 0.000060) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.405197 Potential: -563.170701 External: +0.000000 XC: -396.151974 Entropy (-ST): -1.573081 Local: +24.741847 -------------------------- Free energy: -532.748711 Extrapolated: -531.962171 Dipole-layer corrected work functions: 5.650688, 5.837957 eV Spin contamination: 2.159555 electrons Fermi level: -5.74432 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93819 0.29140 -5.70376 0.13332 0 344 -5.86523 0.25671 -5.68818 0.12108 0 345 -5.82498 0.23046 -5.61842 0.07371 0 346 -5.78297 0.19848 -5.61520 0.07188 1 343 -5.92163 0.28495 -5.75562 0.17607 1 344 -5.88770 0.26917 -5.67815 0.11345 1 345 -5.83781 0.23935 -5.61673 0.07275 1 346 -5.82177 0.22816 -5.54395 0.03961 No gap Forces in eV/Ang: 0 O -0.00129 -0.01816 -0.31320 1 O 0.00025 -0.00713 0.45784 2 O -0.46707 -0.00180 -0.66877 3 O 0.46735 -0.00130 -0.66817 4 O -0.00005 -0.01328 -0.01076 5 O -0.00906 0.03053 0.24516 6 O -0.01240 0.00727 -0.05169 7 O 0.00913 0.00543 -0.06406 8 O -0.00450 0.00392 -0.00916 9 O -0.00779 0.00497 0.00610 10 O 0.01029 -0.00421 -0.02473 11 O 0.00828 -0.00658 -0.02040 12 O -0.01493 -0.00588 -0.00607 13 O -0.03880 0.01622 0.01326 14 O 0.00032 0.01889 -0.35631 15 O 0.00288 0.01078 0.44178 16 O -0.46052 -0.00396 -0.66881 17 O 0.46126 -0.00341 -0.66803 18 O -0.00056 0.00798 -0.00887 19 O -0.01581 -0.07434 0.43679 20 O -0.05573 0.00677 -0.02944 21 O 0.05197 0.00955 -0.04587 22 O 0.00927 0.01661 0.00977 23 O 0.00999 -0.01124 -0.03532 24 O 0.00534 -0.00851 0.00996 25 O -0.00439 -0.01113 0.00636 26 O -0.00203 -0.03333 0.02154 27 O 0.00080 -0.00157 -0.00883 28 O -0.02741 -0.01703 0.00770 29 O -0.00472 0.01460 -0.35424 30 O 0.00287 -0.01804 0.41725 31 O -0.47320 0.00577 -0.66867 32 O 0.47394 0.00546 -0.66722 33 O 0.00118 -0.00401 -0.00807 34 O -0.01445 0.12000 0.51907 35 O -0.04292 -0.00668 -0.05919 36 O 0.03969 -0.00513 -0.06986 37 O -0.00106 0.01192 0.00532 38 O 0.00148 -0.00749 0.01835 39 O -0.00938 -0.00774 -0.01854 40 O 0.01773 -0.00665 -0.00058 41 O 0.03386 0.01878 0.00951 42 O 0.01813 -0.01972 -0.01141 43 O 0.00049 -0.00708 -0.01124 44 O 0.00034 -0.00028 1.50875 45 O 0.00032 -0.00158 1.50578 46 O 0.00003 0.00113 1.51370 47 Ru -0.00015 -0.00446 1.64240 48 Ru -0.00173 0.01561 -2.45952 49 Ru -0.00023 0.02778 0.30555 50 Ru 0.00734 0.02668 -0.38158 51 Ru 0.00317 0.00480 -0.00812 52 Ru -0.00101 -0.00476 -0.01655 53 Ru -0.00074 -0.04402 0.01969 54 Ru -0.00914 -0.00584 -0.00831 55 Ru -0.00002 0.00156 1.64719 56 Ru -0.00215 0.00195 -2.43794 57 Ru -0.01040 -0.03928 0.37188 58 Ru 0.01294 0.04233 -0.34610 59 Ru -0.00045 -0.00505 0.01674 60 Ru 0.00182 -0.00948 -0.02610 61 Ru -0.00068 0.05873 0.01617 62 Ru -0.00019 0.00212 1.65150 63 Ru -0.00245 -0.01548 -2.45882 64 Ru -0.01038 0.06152 0.43479 65 Ru 0.00907 -0.10197 -0.28448 66 Ru 0.00540 -0.01177 0.01343 67 Ru 0.00569 0.00061 -0.02222 68 Ru 0.00252 -0.01764 0.02110 69 O 0.00302 0.00091 0.01500 70 O 0.01506 0.03809 0.00574 71 Ni -0.01086 0.03861 0.01946 72 Ni -0.00313 0.00075 0.01956 73 O 0.02394 0.01180 0.01201 74 O 0.04147 0.07297 0.01191 75 H 0.02467 0.01191 -0.00483 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194342 0.002192 20.160969 ( 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 -0.000213 0.031391 23.374592 ( 0.0000, 0.0000, 0.0000) 9 O 3.189058 0.008890 22.764813 ( 0.0000, 0.0000, 0.0000) 10 O 1.246136 1.540671 21.405618 ( 0.0000, 0.0000, 0.0000) 11 O 5.132689 1.541878 21.403111 ( 0.0000, 0.0000, 0.0000) 12 O -0.008632 0.053300 25.732959 ( 0.0000, 0.0000, 0.0000) 13 O 4.408502 1.607022 24.675266 ( 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 3.190704 3.110152 20.174464 ( 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 0.004188 3.037415 23.324826 ( 0.0000, 0.0000, 0.0000) 23 O 3.188632 3.117433 22.694854 ( 0.0000, 0.0000, 0.0000) 24 O 1.235657 4.666740 21.421211 ( 0.0000, 0.0000, 0.0000) 25 O 5.149877 4.665950 21.421591 ( 0.0000, 0.0000, 0.0000) 26 O -0.005649 3.045621 25.886925 ( 0.0000, 0.0000, 0.0000) 27 O 4.413059 4.661843 24.673355 ( 0.0000, 0.0000, 0.0000) 28 O 1.972411 4.672944 24.702280 ( 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 3.192420 6.227939 20.173225 ( 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 -0.005025 6.296729 23.397680 ( 0.0000, 0.0000, 0.0000) 38 O 3.191073 6.231962 22.567430 ( 0.0000, 0.0000, 0.0000) 39 O 1.229585 7.785537 21.419685 ( 0.0000, 0.0000, 0.0000) 40 O 5.151776 7.784139 21.417914 ( 0.0000, 0.0000, 0.0000) 41 O -0.154403 6.250689 26.010991 ( 0.0000, 0.0000, 0.0000) 42 O 4.407964 7.782899 24.705464 ( 0.0000, 0.0000, 0.0000) 43 O 1.968456 7.767618 24.733740 ( 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 -0.008697 0.002012 21.410954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187940 1.553359 21.478996 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195861 -0.020551 24.917610 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001575 1.647807 24.707418 ( 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 -0.006162 3.100683 21.419484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191356 4.644449 21.444520 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195526 3.192474 24.990306 ( 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 -0.006166 6.219108 21.452920 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190758 7.818326 21.453503 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001973 7.804331 24.661242 ( 0.0000, 0.0000, 0.0000) 69 O 3.208413 3.101649 26.669954 ( 0.0000, 0.0000, 0.0000) 70 O 3.210259 0.079828 26.608235 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.192675 6.206177 24.509303 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.001266 4.625297 24.658670 ( 0.0000, 0.0000, 2.8000) 73 O 1.982465 1.605906 24.684459 ( 0.0000, 0.0000, 0.0000) 74 O 0.777250 6.272980 27.112915 ( 0.0000, 0.0000, 0.0000) 75 H 0.308835 5.679216 27.739323 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:04:13 -3.20 +inf -531.978245 3 1 +4.0672 iter: 2 07:05:23 -3.64 -3.03 -532.185883 3 1 +4.6028 iter: 3 07:06:30 -3.68 -2.41 -532.073012 2 1 +3.7413 iter: 4 07:07:37 -3.96 -2.70 -531.962890 3 1 +4.0207 iter: 5 07:08:44 -4.84 -3.57 -531.964987 3 1 +4.0708 iter: 6 07:09:51 -5.29 -3.84 -531.964405 2 1 +4.0928 iter: 7 07:10:59 -5.56 -3.86 -531.966127 2 1 +4.0667 iter: 8 07:12:06 -5.88 -3.86 -531.965366 2 1 +4.0755 iter: 9 07:13:13 -5.99 -4.04 -531.963927 3 1 +4.0948 iter: 10 07:14:21 -6.07 -4.02 -531.964791 2 1 +4.0932 iter: 11 07:15:27 -6.21 -4.19 -531.964769 2 1 +4.0908 iter: 12 07:16:34 -6.41 -4.36 -531.964225 2 1 +4.1047 iter: 13 07:17:42 -6.72 -4.02 -531.965640 2 1 +4.0834 iter: 14 07:18:50 -6.78 -4.25 -531.964792 2 1 +4.0934 iter: 15 07:19:58 -7.15 -4.33 -531.964866 2 1 +4.0955 iter: 16 07:21:05 -7.30 -4.42 -531.965082 2 1 +4.0961 iter: 17 07:22:13 -7.64 -4.38 -531.965115 2 1 +4.0951 Converged after 17 iterations. Dipole moment: (-51.587640, -59.331012, -0.062815) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.086593) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002496) 1 O ( 0.000000, 0.000000, 0.025603) 2 O ( 0.000000, 0.000000, -0.012621) 3 O ( 0.000000, 0.000000, -0.012603) 4 O ( 0.000000, 0.000000, -0.018832) 5 O ( 0.000000, 0.000000, 0.007712) 6 O ( 0.000000, 0.000000, -0.000584) 7 O ( 0.000000, 0.000000, -0.000825) 8 O ( 0.000000, 0.000000, -0.028254) 9 O ( 0.000000, 0.000000, -0.016900) 10 O ( 0.000000, 0.000000, -0.000750) 11 O ( 0.000000, 0.000000, -0.000085) 12 O ( 0.000000, 0.000000, 0.043561) 13 O ( 0.000000, 0.000000, 0.010555) 14 O ( 0.000000, 0.000000, -0.005184) 15 O ( 0.000000, 0.000000, 0.023668) 16 O ( 0.000000, 0.000000, -0.013251) 17 O ( 0.000000, 0.000000, -0.013139) 18 O ( 0.000000, 0.000000, -0.008716) 19 O ( 0.000000, 0.000000, -0.000971) 20 O ( 0.000000, 0.000000, -0.000882) 21 O ( 0.000000, 0.000000, -0.001086) 22 O ( 0.000000, 0.000000, 0.044080) 23 O ( 0.000000, 0.000000, -0.009200) 24 O ( 0.000000, 0.000000, -0.000790) 25 O ( 0.000000, 0.000000, -0.000137) 26 O ( 0.000000, 0.000000, 0.224067) 27 O ( 0.000000, 0.000000, 0.042620) 28 O ( 0.000000, 0.000000, 0.046744) 29 O ( 0.000000, 0.000000, -0.006212) 30 O ( 0.000000, 0.000000, 0.021778) 31 O ( 0.000000, 0.000000, -0.013062) 32 O ( 0.000000, 0.000000, -0.013077) 33 O ( 0.000000, 0.000000, -0.006650) 34 O ( 0.000000, 0.000000, 0.000146) 35 O ( 0.000000, 0.000000, -0.000710) 36 O ( 0.000000, 0.000000, -0.000980) 37 O ( 0.000000, 0.000000, 0.013177) 38 O ( 0.000000, 0.000000, 0.040989) 39 O ( 0.000000, 0.000000, 0.000383) 40 O ( 0.000000, 0.000000, 0.001270) 41 O ( 0.000000, 0.000000, 0.028274) 42 O ( 0.000000, 0.000000, 0.030266) 43 O ( 0.000000, 0.000000, 0.027060) 44 O ( 0.000000, 0.000000, 0.140988) 45 O ( 0.000000, 0.000000, 0.137744) 46 O ( 0.000000, 0.000000, 0.139491) 47 Ru ( 0.000000, 0.000000, -0.182000) 48 Ru ( 0.000000, 0.000000, 0.575370) 49 Ru ( 0.000000, 0.000000, -0.062953) 50 Ru ( 0.000000, 0.000000, 0.062082) 51 Ru ( 0.000000, 0.000000, -0.014857) 52 Ru ( 0.000000, 0.000000, -0.058701) 53 Ru ( 0.000000, 0.000000, 0.002498) 54 Ru ( 0.000000, 0.000000, 0.722307) 55 Ru ( 0.000000, 0.000000, -0.200011) 56 Ru ( 0.000000, 0.000000, 0.561455) 57 Ru ( 0.000000, 0.000000, -0.077094) 58 Ru ( 0.000000, 0.000000, 0.044408) 59 Ru ( 0.000000, 0.000000, -0.191192) 60 Ru ( 0.000000, 0.000000, -0.092827) 61 Ru ( 0.000000, 0.000000, -0.018967) 62 Ru ( 0.000000, 0.000000, -0.207446) 63 Ru ( 0.000000, 0.000000, 0.578086) 64 Ru ( 0.000000, 0.000000, -0.063604) 65 Ru ( 0.000000, 0.000000, 0.009154) 66 Ru ( 0.000000, 0.000000, 0.047434) 67 Ru ( 0.000000, 0.000000, -0.192985) 68 Ru ( 0.000000, 0.000000, -0.297868) 69 O ( 0.000000, 0.000000, -0.030446) 70 O ( 0.000000, 0.000000, -0.010317) 71 Ni ( 0.000000, 0.000000, 1.055579) 72 Ni ( 0.000000, 0.000000, 0.897161) 73 O ( 0.000000, 0.000000, 0.009750) 74 O ( 0.000000, 0.000000, -0.004228) 75 H ( 0.000000, 0.000000, 0.000063) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.814467 Potential: -563.520583 External: +0.000000 XC: -396.219746 Entropy (-ST): -1.569151 Local: +24.745323 -------------------------- Free energy: -532.749691 Extrapolated: -531.965115 Dipole-layer corrected work functions: 5.650663, 5.841240 eV Spin contamination: 2.188698 electrons Fermi level: -5.74595 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93992 0.29144 -5.70552 0.13342 0 344 -5.86707 0.25684 -5.69009 0.12129 0 345 -5.83019 0.23299 -5.61856 0.07286 0 346 -5.78984 0.20266 -5.61620 0.07153 1 343 -5.92340 0.28500 -5.75696 0.17583 1 344 -5.88970 0.26935 -5.67905 0.11290 1 345 -5.84571 0.24353 -5.61679 0.07186 1 346 -5.82651 0.23039 -5.54271 0.03861 No gap Forces in eV/Ang: 0 O -0.00118 -0.01851 -0.31218 1 O -0.00003 -0.00705 0.45761 2 O -0.46782 -0.00194 -0.66829 3 O 0.46803 -0.00142 -0.66769 4 O -0.00322 -0.00828 -0.01136 5 O -0.00931 0.02729 0.23294 6 O -0.01285 0.00834 -0.05145 7 O 0.00971 0.00585 -0.06321 8 O -0.00283 -0.00646 -0.00779 9 O -0.00779 0.00197 0.00634 10 O 0.00840 0.01294 -0.02247 11 O 0.01760 0.00979 -0.00921 12 O -0.00644 -0.02396 0.00218 13 O -0.02458 0.01338 0.02033 14 O 0.00041 0.01846 -0.35635 15 O 0.00298 0.01127 0.44024 16 O -0.46111 -0.00387 -0.66817 17 O 0.46183 -0.00330 -0.66735 18 O 0.00074 0.00131 -0.01897 19 O -0.01557 -0.07212 0.43078 20 O -0.05584 0.00627 -0.02914 21 O 0.05213 0.00930 -0.04562 22 O 0.01266 0.07014 0.00372 23 O 0.01076 -0.01598 -0.03215 24 O 0.00881 -0.00688 0.01201 25 O -0.00881 -0.00738 0.00487 26 O 0.00382 -0.00208 -0.01441 27 O 0.01301 0.03785 0.01031 28 O -0.03428 -0.00111 0.01527 29 O -0.00467 0.01432 -0.35408 30 O 0.00284 -0.01857 0.41584 31 O -0.47396 0.00573 -0.66823 32 O 0.47478 0.00540 -0.66682 33 O 0.00156 -0.00576 -0.00453 34 O -0.01425 0.11306 0.51827 35 O -0.04227 -0.00724 -0.06094 36 O 0.03927 -0.00535 -0.07104 37 O 0.00310 -0.00939 0.01789 38 O 0.00194 -0.01013 0.01614 39 O -0.01006 -0.00962 -0.01036 40 O 0.01649 -0.00638 0.00529 41 O 0.02742 -0.00653 -0.00015 42 O 0.03521 -0.04948 -0.00660 43 O 0.00413 -0.01627 -0.01397 44 O 0.00034 -0.00031 1.50890 45 O 0.00030 -0.00162 1.50548 46 O 0.00001 0.00117 1.51338 47 Ru -0.00018 -0.00464 1.64418 48 Ru -0.00161 0.01606 -2.46021 49 Ru 0.00063 0.02668 0.29543 50 Ru 0.00723 0.02635 -0.38619 51 Ru 0.00555 0.00070 -0.00458 52 Ru 0.00208 -0.01165 -0.01308 53 Ru -0.00003 -0.02655 0.01609 54 Ru -0.00750 0.00681 -0.00135 55 Ru -0.00002 0.00133 1.64898 56 Ru -0.00210 0.00190 -2.43780 57 Ru -0.01073 -0.04020 0.36960 58 Ru 0.01230 0.04405 -0.34670 59 Ru 0.00229 -0.00286 0.01572 60 Ru 0.00112 0.00293 -0.02598 61 Ru -0.00653 0.03264 0.02928 62 Ru -0.00012 0.00246 1.65316 63 Ru -0.00245 -0.01587 -2.45967 64 Ru -0.01040 0.06391 0.42976 65 Ru 0.00881 -0.10138 -0.28771 66 Ru 0.00550 -0.01143 0.01216 67 Ru 0.00521 -0.00940 -0.01891 68 Ru -0.00140 -0.01982 0.01152 69 O 0.00056 0.00408 -0.00338 70 O 0.01164 0.03251 0.00157 71 Ni -0.00913 0.04198 0.03192 72 Ni -0.00093 0.01272 0.00994 73 O 0.01421 0.00872 0.02298 74 O 0.01650 0.05046 0.03766 75 H 0.04767 0.03108 -0.01692 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194288 0.001957 20.160804 ( 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 -0.000280 0.031493 23.374574 ( 0.0000, 0.0000, 0.0000) 9 O 3.188882 0.008943 22.764948 ( 0.0000, 0.0000, 0.0000) 10 O 1.246296 1.540805 21.405205 ( 0.0000, 0.0000, 0.0000) 11 O 5.132967 1.541948 21.402865 ( 0.0000, 0.0000, 0.0000) 12 O -0.008799 0.052823 25.732994 ( 0.0000, 0.0000, 0.0000) 13 O 4.407958 1.607278 24.675699 ( 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 3.190704 3.110269 20.174165 ( 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 0.004402 3.038657 23.325066 ( 0.0000, 0.0000, 0.0000) 23 O 3.188824 3.117160 22.694325 ( 0.0000, 0.0000, 0.0000) 24 O 1.235806 4.666611 21.421454 ( 0.0000, 0.0000, 0.0000) 25 O 5.149731 4.665793 21.421708 ( 0.0000, 0.0000, 0.0000) 26 O -0.005586 3.045553 25.886607 ( 0.0000, 0.0000, 0.0000) 27 O 4.413016 4.662559 24.673405 ( 0.0000, 0.0000, 0.0000) 28 O 1.971959 4.673070 24.702534 ( 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 3.192439 6.227821 20.173113 ( 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 -0.004996 6.296515 23.397982 ( 0.0000, 0.0000, 0.0000) 38 O 3.191098 6.231751 22.567712 ( 0.0000, 0.0000, 0.0000) 39 O 1.229378 7.785360 21.419448 ( 0.0000, 0.0000, 0.0000) 40 O 5.152131 7.784015 21.418017 ( 0.0000, 0.0000, 0.0000) 41 O -0.153843 6.250577 26.010947 ( 0.0000, 0.0000, 0.0000) 42 O 4.408404 7.781997 24.705290 ( 0.0000, 0.0000, 0.0000) 43 O 1.968624 7.767178 24.733452 ( 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 -0.008596 0.002070 21.410865 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187957 1.553205 21.478699 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195862 -0.021241 24.917849 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001726 1.647757 24.707294 ( 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 -0.006137 3.100666 21.419861 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191379 4.644387 21.444054 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195437 3.193378 24.990663 ( 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 -0.006064 6.218865 21.453178 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190868 7.818202 21.453185 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002007 7.803852 24.661545 ( 0.0000, 0.0000, 0.0000) 69 O 3.208452 3.101650 26.670118 ( 0.0000, 0.0000, 0.0000) 70 O 3.210503 0.080490 26.608390 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.192476 6.206928 24.510007 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.001232 4.625403 24.658891 ( 0.0000, 0.0000, 2.8000) 73 O 1.982794 1.606089 24.684876 ( 0.0000, 0.0000, 0.0000) 74 O 0.777674 6.274139 27.113452 ( 0.0000, 0.0000, 0.0000) 75 H 0.309570 5.679676 27.739107 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:24:32 -3.81 +inf -532.378930 3 1 +3.1149 iter: 2 07:25:40 -2.05 -2.34 -570.105311 3 1 +0.3186 iter: 3 07:26:48 -2.18 -1.37 -531.783927 3 1 +3.3184 iter: 4 07:27:54 -2.89 -3.04 -531.950844 3 1 +3.7400 iter: 5 07:29:02 -3.39 -3.19 -531.963966 3 1 +3.9940 iter: 6 07:30:08 -3.79 -3.39 -531.964703 3 1 +4.1006 iter: 7 07:31:15 -4.26 -3.45 -531.965213 3 1 +4.1112 iter: 8 07:32:21 -4.70 -3.55 -531.964379 2 1 +4.1114 iter: 9 07:33:29 -5.12 -3.70 -531.964590 2 1 +4.1042 iter: 10 07:34:36 -5.17 -3.81 -531.970032 2 1 +4.0187 iter: 11 07:35:43 -5.60 -3.51 -531.964555 2 1 +4.0652 iter: 12 07:36:50 -6.30 -4.13 -531.964545 2 1 +4.0779 iter: 13 07:37:58 -6.66 -4.14 -531.965323 2 1 +4.0747 iter: 14 07:39:05 -6.81 -4.30 -531.965422 2 1 +4.0686 iter: 15 07:40:12 -6.96 -4.35 -531.965046 2 1 +4.0739 iter: 16 07:41:17 -7.07 -4.53 -531.965365 2 1 +4.0728 iter: 17 07:42:24 -7.16 -4.52 -531.965170 2 1 +4.0795 iter: 18 07:43:31 -7.43 -4.77 -531.965175 2 1 +4.0820 Converged after 18 iterations. Dipole moment: (-51.613742, -59.288061, -0.063131) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.068351) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002457) 1 O ( 0.000000, 0.000000, 0.025440) 2 O ( 0.000000, 0.000000, -0.012431) 3 O ( 0.000000, 0.000000, -0.012414) 4 O ( 0.000000, 0.000000, -0.018804) 5 O ( 0.000000, 0.000000, 0.007638) 6 O ( 0.000000, 0.000000, -0.000576) 7 O ( 0.000000, 0.000000, -0.000813) 8 O ( 0.000000, 0.000000, -0.028011) 9 O ( 0.000000, 0.000000, -0.016888) 10 O ( 0.000000, 0.000000, -0.000746) 11 O ( 0.000000, 0.000000, -0.000103) 12 O ( 0.000000, 0.000000, 0.042468) 13 O ( 0.000000, 0.000000, 0.010329) 14 O ( 0.000000, 0.000000, -0.005143) 15 O ( 0.000000, 0.000000, 0.023513) 16 O ( 0.000000, 0.000000, -0.013057) 17 O ( 0.000000, 0.000000, -0.012947) 18 O ( 0.000000, 0.000000, -0.008644) 19 O ( 0.000000, 0.000000, -0.000981) 20 O ( 0.000000, 0.000000, -0.000878) 21 O ( 0.000000, 0.000000, -0.001079) 22 O ( 0.000000, 0.000000, 0.044258) 23 O ( 0.000000, 0.000000, -0.009196) 24 O ( 0.000000, 0.000000, -0.000788) 25 O ( 0.000000, 0.000000, -0.000150) 26 O ( 0.000000, 0.000000, 0.221702) 27 O ( 0.000000, 0.000000, 0.042531) 28 O ( 0.000000, 0.000000, 0.046630) 29 O ( 0.000000, 0.000000, -0.006170) 30 O ( 0.000000, 0.000000, 0.021629) 31 O ( 0.000000, 0.000000, -0.012876) 32 O ( 0.000000, 0.000000, -0.012892) 33 O ( 0.000000, 0.000000, -0.006637) 34 O ( 0.000000, 0.000000, 0.000089) 35 O ( 0.000000, 0.000000, -0.000702) 36 O ( 0.000000, 0.000000, -0.000971) 37 O ( 0.000000, 0.000000, 0.013472) 38 O ( 0.000000, 0.000000, 0.040903) 39 O ( 0.000000, 0.000000, 0.000402) 40 O ( 0.000000, 0.000000, 0.001280) 41 O ( 0.000000, 0.000000, 0.027950) 42 O ( 0.000000, 0.000000, 0.030061) 43 O ( 0.000000, 0.000000, 0.026819) 44 O ( 0.000000, 0.000000, 0.139124) 45 O ( 0.000000, 0.000000, 0.135853) 46 O ( 0.000000, 0.000000, 0.137643) 47 Ru ( 0.000000, 0.000000, -0.179865) 48 Ru ( 0.000000, 0.000000, 0.569202) 49 Ru ( 0.000000, 0.000000, -0.062258) 50 Ru ( 0.000000, 0.000000, 0.061537) 51 Ru ( 0.000000, 0.000000, -0.014208) 52 Ru ( 0.000000, 0.000000, -0.058415) 53 Ru ( 0.000000, 0.000000, 0.003047) 54 Ru ( 0.000000, 0.000000, 0.712034) 55 Ru ( 0.000000, 0.000000, -0.197723) 56 Ru ( 0.000000, 0.000000, 0.555534) 57 Ru ( 0.000000, 0.000000, -0.076627) 58 Ru ( 0.000000, 0.000000, 0.044185) 59 Ru ( 0.000000, 0.000000, -0.188727) 60 Ru ( 0.000000, 0.000000, -0.093651) 61 Ru ( 0.000000, 0.000000, -0.019480) 62 Ru ( 0.000000, 0.000000, -0.205396) 63 Ru ( 0.000000, 0.000000, 0.572296) 64 Ru ( 0.000000, 0.000000, -0.063308) 65 Ru ( 0.000000, 0.000000, 0.008799) 66 Ru ( 0.000000, 0.000000, 0.048219) 67 Ru ( 0.000000, 0.000000, -0.193102) 68 Ru ( 0.000000, 0.000000, -0.298886) 69 O ( 0.000000, 0.000000, -0.030252) 70 O ( 0.000000, 0.000000, -0.009810) 71 Ni ( 0.000000, 0.000000, 1.054764) 72 Ni ( 0.000000, 0.000000, 0.904401) 73 O ( 0.000000, 0.000000, 0.009524) 74 O ( 0.000000, 0.000000, -0.004402) 75 H ( 0.000000, 0.000000, 0.000062) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.698366 Potential: -563.425795 External: +0.000000 XC: -396.196717 Entropy (-ST): -1.570242 Local: +24.744092 -------------------------- Free energy: -532.750296 Extrapolated: -531.965175 Dipole-layer corrected work functions: 5.650234, 5.841768 eV Spin contamination: 2.176583 electrons Fermi level: -5.74600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.93979 0.29137 -5.70532 0.13323 0 344 -5.86693 0.25672 -5.69023 0.12136 0 345 -5.82927 0.23231 -5.62046 0.07392 0 346 -5.78911 0.20205 -5.61673 0.07180 1 343 -5.92301 0.28482 -5.75716 0.17596 1 344 -5.88964 0.26930 -5.67914 0.11294 1 345 -5.84590 0.24362 -5.61884 0.07300 1 346 -5.82646 0.23032 -5.54331 0.03880 No gap Forces in eV/Ang: 0 O -0.00120 -0.01862 -0.31198 1 O 0.00005 -0.00675 0.45440 2 O -0.46766 -0.00192 -0.66792 3 O 0.46786 -0.00141 -0.66733 4 O -0.00027 -0.00763 -0.00891 5 O -0.00957 0.02714 0.23324 6 O -0.01295 0.00799 -0.05170 7 O 0.00977 0.00567 -0.06366 8 O -0.00316 -0.00818 -0.00460 9 O -0.00525 0.00194 0.00083 10 O 0.00653 0.00728 -0.02281 11 O 0.01262 0.00571 -0.00949 12 O -0.00851 -0.01763 -0.00476 13 O -0.01287 0.01880 0.01561 14 O 0.00048 0.01811 -0.35619 15 O 0.00299 0.01111 0.43723 16 O -0.46095 -0.00394 -0.66780 17 O 0.46166 -0.00338 -0.66697 18 O 0.00112 0.00039 -0.01447 19 O -0.01557 -0.07154 0.43406 20 O -0.05569 0.00644 -0.02991 21 O 0.05197 0.00947 -0.04617 22 O 0.01051 0.03040 0.00925 23 O 0.01228 -0.01439 -0.05033 24 O 0.00675 -0.00629 0.00978 25 O -0.00446 -0.00770 0.00353 26 O 0.00209 -0.01386 0.00090 27 O 0.00875 0.02091 0.00815 28 O -0.02437 -0.00269 0.01114 29 O -0.00466 0.01429 -0.35336 30 O 0.00287 -0.01865 0.41296 31 O -0.47380 0.00578 -0.66785 32 O 0.47462 0.00546 -0.66643 33 O 0.00204 -0.00515 -0.00545 34 O -0.01409 0.11104 0.51844 35 O -0.04221 -0.00728 -0.06128 36 O 0.03917 -0.00557 -0.07156 37 O 0.00371 0.00633 0.00360 38 O 0.00110 -0.00830 0.01688 39 O -0.00553 -0.00874 -0.01324 40 O 0.01251 -0.00596 0.00214 41 O 0.02501 0.01458 0.00443 42 O 0.01944 -0.02545 -0.00216 43 O 0.00233 -0.00245 -0.00690 44 O 0.00035 -0.00031 1.51306 45 O 0.00030 -0.00167 1.50972 46 O -0.00000 0.00126 1.51751 47 Ru -0.00019 -0.00447 1.64588 48 Ru -0.00163 0.01617 -2.45872 49 Ru 0.00077 0.02607 0.29552 50 Ru 0.00711 0.02704 -0.38432 51 Ru 0.00618 0.00013 -0.00308 52 Ru 0.00568 -0.00806 -0.00392 53 Ru 0.00596 -0.01330 0.01006 54 Ru -0.00639 0.00337 0.00008 55 Ru -0.00000 0.00117 1.65074 56 Ru -0.00207 0.00160 -2.43622 57 Ru -0.01083 -0.04021 0.36650 58 Ru 0.01216 0.04381 -0.34414 59 Ru 0.00328 -0.00041 0.00938 60 Ru 0.00139 -0.00359 -0.00840 61 Ru -0.00425 0.01362 0.02093 62 Ru -0.00013 0.00245 1.65485 63 Ru -0.00247 -0.01572 -2.45826 64 Ru -0.01038 0.06399 0.42953 65 Ru 0.00871 -0.10191 -0.28563 66 Ru 0.00317 -0.00473 0.01385 67 Ru 0.00400 -0.00802 -0.00664 68 Ru 0.00272 -0.01543 0.00928 69 O 0.00058 0.00812 0.00587 70 O 0.01283 0.02883 0.00296 71 Ni -0.00893 0.02657 0.02234 72 Ni -0.00109 0.01181 0.00939 73 O 0.00476 0.00996 0.01864 74 O 0.01655 0.06123 0.03111 75 H 0.04552 0.02653 -0.00864 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194599 -0.000640 20.157998 ( 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 -0.001258 0.033002 23.373244 ( 0.0000, 0.0000, 0.0000) 9 O 3.187075 0.009904 22.765764 ( 0.0000, 0.0000, 0.0000) 10 O 1.248999 1.539440 21.398295 ( 0.0000, 0.0000, 0.0000) 11 O 5.134707 1.540260 21.397842 ( 0.0000, 0.0000, 0.0000) 12 O -0.012333 0.052314 25.731452 ( 0.0000, 0.0000, 0.0000) 13 O 4.401689 1.611628 24.677795 ( 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 3.190619 3.111354 20.171348 ( 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 0.007196 3.041973 23.326655 ( 0.0000, 0.0000, 0.0000) 23 O 3.191592 3.113940 22.683054 ( 0.0000, 0.0000, 0.0000) 24 O 1.236517 4.663964 21.424043 ( 0.0000, 0.0000, 0.0000) 25 O 5.149619 4.662607 21.423325 ( 0.0000, 0.0000, 0.0000) 26 O -0.005085 3.037513 25.895225 ( 0.0000, 0.0000, 0.0000) 27 O 4.412905 4.665489 24.672018 ( 0.0000, 0.0000, 0.0000) 28 O 1.966743 4.671565 24.703849 ( 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 3.192898 6.226855 20.171138 ( 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 -0.004750 6.298683 23.399987 ( 0.0000, 0.0000, 0.0000) 38 O 3.191643 6.230398 22.568284 ( 0.0000, 0.0000, 0.0000) 39 O 1.227977 7.783127 21.414411 ( 0.0000, 0.0000, 0.0000) 40 O 5.155750 7.782124 21.417324 ( 0.0000, 0.0000, 0.0000) 41 O -0.145574 6.260575 26.013423 ( 0.0000, 0.0000, 0.0000) 42 O 4.410671 7.777069 24.702965 ( 0.0000, 0.0000, 0.0000) 43 O 1.969817 7.765797 24.731866 ( 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 -0.007412 0.001628 21.408870 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188356 1.550522 21.474661 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195179 -0.026481 24.921887 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004002 1.649704 24.707803 ( 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 -0.005613 3.097582 21.422054 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191853 4.643844 21.438620 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194169 3.200994 24.997110 ( 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 -0.004937 6.216199 21.455967 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192248 7.818142 21.449526 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002274 7.802432 24.664593 ( 0.0000, 0.0000, 0.0000) 69 O 3.208793 3.103041 26.674692 ( 0.0000, 0.0000, 0.0000) 70 O 3.213789 0.090047 26.611471 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.189951 6.212562 24.511891 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.000103 4.623184 24.667107 ( 0.0000, 0.0000, 2.8000) 73 O 1.985751 1.608991 24.687377 ( 0.0000, 0.0000, 0.0000) 74 O 0.787084 6.289507 27.120201 ( 0.0000, 0.0000, 0.0000) 75 H 0.319682 5.685910 27.734903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:45:47 -2.33 +inf -531.997272 3 1 +4.3686 iter: 2 07:46:54 -2.64 -2.74 -535.301441 4 1 +2.1451 iter: 3 07:48:00 -2.69 -1.87 -531.914422 3 1 +3.7250 iter: 4 07:49:07 -3.32 -2.78 -531.959443 3 1 +3.9767 iter: 5 07:50:14 -3.87 -3.14 -531.965539 3 1 +4.0908 iter: 6 07:51:19 -4.22 -3.35 -531.965731 2 1 +4.1148 iter: 7 07:52:27 -4.63 -3.43 -531.971137 3 1 +4.0469 iter: 8 07:53:33 -4.96 -3.35 -531.963624 3 1 +4.1603 iter: 9 07:54:39 -5.07 -3.33 -531.968205 3 1 +4.0990 iter: 10 07:55:45 -5.26 -3.63 -531.967317 3 1 +4.0791 iter: 11 07:56:52 -5.31 -3.53 -531.965536 3 1 +4.1164 iter: 12 07:57:59 -5.41 -3.74 -531.964920 2 1 +4.1426 iter: 13 07:59:05 -5.73 -3.71 -531.966582 2 1 +4.1153 iter: 14 08:00:11 -6.08 -4.07 -531.965398 2 1 +4.1296 iter: 15 08:01:18 -6.22 -3.98 -531.966665 2 1 +4.1205 iter: 16 08:02:25 -6.48 -4.20 -531.966235 2 1 +4.1169 iter: 17 08:03:32 -6.66 -4.17 -531.966173 2 1 +4.1241 iter: 18 08:04:39 -6.91 -4.23 -531.966063 2 1 +4.1286 iter: 19 08:05:44 -7.13 -4.21 -531.966781 2 1 +4.1189 iter: 20 08:06:51 -7.29 -4.39 -531.966431 2 1 +4.1232 iter: 21 08:07:57 -7.01 -4.46 -531.966864 2 1 +4.1228 iter: 22 08:09:04 -7.08 -4.64 -531.966912 2 1 +4.1197 iter: 23 08:10:12 -7.24 -4.49 -531.966935 2 1 +4.1222 iter: 24 08:11:19 -7.44 -4.75 -531.966827 2 1 +4.1250 Converged after 24 iterations. Dipole moment: (-51.835077, -59.295325, -0.063915) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.118604) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002478) 1 O ( 0.000000, 0.000000, 0.025695) 2 O ( 0.000000, 0.000000, -0.012513) 3 O ( 0.000000, 0.000000, -0.012500) 4 O ( 0.000000, 0.000000, -0.019325) 5 O ( 0.000000, 0.000000, 0.007859) 6 O ( 0.000000, 0.000000, -0.000563) 7 O ( 0.000000, 0.000000, -0.000775) 8 O ( 0.000000, 0.000000, -0.028951) 9 O ( 0.000000, 0.000000, -0.017894) 10 O ( 0.000000, 0.000000, -0.000738) 11 O ( 0.000000, 0.000000, -0.000245) 12 O ( 0.000000, 0.000000, 0.040509) 13 O ( 0.000000, 0.000000, 0.010118) 14 O ( 0.000000, 0.000000, -0.005162) 15 O ( 0.000000, 0.000000, 0.023671) 16 O ( 0.000000, 0.000000, -0.013158) 17 O ( 0.000000, 0.000000, -0.013057) 18 O ( 0.000000, 0.000000, -0.008063) 19 O ( 0.000000, 0.000000, -0.000806) 20 O ( 0.000000, 0.000000, -0.000890) 21 O ( 0.000000, 0.000000, -0.001079) 22 O ( 0.000000, 0.000000, 0.046320) 23 O ( 0.000000, 0.000000, -0.010092) 24 O ( 0.000000, 0.000000, -0.000685) 25 O ( 0.000000, 0.000000, -0.000059) 26 O ( 0.000000, 0.000000, 0.225491) 27 O ( 0.000000, 0.000000, 0.042861) 28 O ( 0.000000, 0.000000, 0.046878) 29 O ( 0.000000, 0.000000, -0.006137) 30 O ( 0.000000, 0.000000, 0.021751) 31 O ( 0.000000, 0.000000, -0.013002) 32 O ( 0.000000, 0.000000, -0.013016) 33 O ( 0.000000, 0.000000, -0.006498) 34 O ( 0.000000, 0.000000, 0.000232) 35 O ( 0.000000, 0.000000, -0.000701) 36 O ( 0.000000, 0.000000, -0.000968) 37 O ( 0.000000, 0.000000, 0.014240) 38 O ( 0.000000, 0.000000, 0.042311) 39 O ( 0.000000, 0.000000, 0.000525) 40 O ( 0.000000, 0.000000, 0.001380) 41 O ( 0.000000, 0.000000, 0.028750) 42 O ( 0.000000, 0.000000, 0.030942) 43 O ( 0.000000, 0.000000, 0.027525) 44 O ( 0.000000, 0.000000, 0.140725) 45 O ( 0.000000, 0.000000, 0.137289) 46 O ( 0.000000, 0.000000, 0.139176) 47 Ru ( 0.000000, 0.000000, -0.180866) 48 Ru ( 0.000000, 0.000000, 0.574243) 49 Ru ( 0.000000, 0.000000, -0.061218) 50 Ru ( 0.000000, 0.000000, 0.061358) 51 Ru ( 0.000000, 0.000000, -0.014327) 52 Ru ( 0.000000, 0.000000, -0.061441) 53 Ru ( 0.000000, 0.000000, 0.004303) 54 Ru ( 0.000000, 0.000000, 0.713178) 55 Ru ( 0.000000, 0.000000, -0.198808) 56 Ru ( 0.000000, 0.000000, 0.560141) 57 Ru ( 0.000000, 0.000000, -0.076621) 58 Ru ( 0.000000, 0.000000, 0.044243) 59 Ru ( 0.000000, 0.000000, -0.186175) 60 Ru ( 0.000000, 0.000000, -0.091321) 61 Ru ( 0.000000, 0.000000, -0.020428) 62 Ru ( 0.000000, 0.000000, -0.207105) 63 Ru ( 0.000000, 0.000000, 0.577512) 64 Ru ( 0.000000, 0.000000, -0.063406) 65 Ru ( 0.000000, 0.000000, 0.009087) 66 Ru ( 0.000000, 0.000000, 0.050837) 67 Ru ( 0.000000, 0.000000, -0.196696) 68 Ru ( 0.000000, 0.000000, -0.304757) 69 O ( 0.000000, 0.000000, -0.030342) 70 O ( 0.000000, 0.000000, -0.009345) 71 Ni ( 0.000000, 0.000000, 1.064684) 72 Ni ( 0.000000, 0.000000, 0.932110) 73 O ( 0.000000, 0.000000, 0.009133) 74 O ( 0.000000, 0.000000, -0.003707) 75 H ( 0.000000, 0.000000, 0.000058) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.899321 Potential: -563.629922 External: +0.000000 XC: -396.200810 Entropy (-ST): -1.566086 Local: +24.747628 -------------------------- Free energy: -532.749870 Extrapolated: -531.966827 Dipole-layer corrected work functions: 5.650440, 5.844351 eV Spin contamination: 2.192222 electrons Fermi level: -5.74740 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94225 0.29176 -5.70686 0.13334 0 344 -5.86856 0.25686 -5.69206 0.12169 0 345 -5.83345 0.23426 -5.62021 0.07298 0 346 -5.79615 0.20651 -5.61818 0.07183 1 343 -5.92505 0.28509 -5.75823 0.17568 1 344 -5.89226 0.26993 -5.67887 0.11170 1 345 -5.85922 0.25122 -5.61853 0.07203 1 346 -5.82798 0.23041 -5.54258 0.03808 No gap Forces in eV/Ang: 0 O -0.00105 -0.02110 -0.31205 1 O 0.00015 -0.00531 0.45249 2 O -0.46707 -0.00215 -0.66811 3 O 0.46710 -0.00163 -0.66759 4 O 0.00727 0.01408 -0.00107 5 O -0.00908 0.02029 0.20769 6 O -0.01145 0.00823 -0.05047 7 O 0.00851 0.00494 -0.06171 8 O 0.00038 -0.03559 -0.00198 9 O 0.01656 -0.01773 -0.01491 10 O -0.01897 0.00710 0.01568 11 O -0.01348 0.01309 0.02975 12 O 0.00969 -0.00815 0.00508 13 O 0.10318 0.00270 -0.00502 14 O 0.00072 0.01719 -0.35677 15 O 0.00318 0.01228 0.43271 16 O -0.46048 -0.00380 -0.66781 17 O 0.46101 -0.00319 -0.66688 18 O 0.01112 -0.03327 0.00153 19 O -0.01566 -0.07066 0.44170 20 O -0.05386 0.00601 -0.03242 21 O 0.05024 0.01001 -0.04765 22 O -0.01599 -0.06138 0.02193 23 O -0.02198 0.00977 0.00176 24 O 0.00039 -0.00667 -0.00311 25 O 0.01567 -0.00458 -0.01016 26 O -0.01467 0.04094 0.00314 27 O -0.01520 0.01810 0.04145 28 O 0.05760 0.05928 -0.00486 29 O -0.00448 0.01230 -0.35269 30 O 0.00281 -0.02048 0.40936 31 O -0.47318 0.00569 -0.66840 32 O 0.47411 0.00534 -0.66697 33 O 0.00526 0.00613 -0.00110 34 O -0.01256 0.08993 0.53236 35 O -0.03936 -0.00922 -0.06361 36 O 0.03645 -0.00771 -0.07348 37 O 0.01508 -0.02414 -0.01925 38 O -0.00635 0.01161 -0.03553 39 O 0.04189 -0.00439 0.01104 40 O -0.04069 0.00444 -0.00353 41 O 0.00337 -0.00137 0.03658 42 O -0.06533 0.05464 0.04814 43 O -0.00641 0.03695 0.03897 44 O 0.00037 -0.00092 1.51080 45 O 0.00030 -0.00114 1.50643 46 O -0.00009 0.00166 1.51458 47 Ru -0.00026 -0.00477 1.64337 48 Ru -0.00150 0.01814 -2.45972 49 Ru 0.00019 0.01636 0.26674 50 Ru 0.00643 0.03717 -0.38314 51 Ru 0.01537 -0.02810 0.01358 52 Ru 0.03236 -0.01438 0.02662 53 Ru 0.03502 0.14397 -0.03859 54 Ru 0.00889 -0.03330 0.02237 55 Ru 0.00016 0.00121 1.64832 56 Ru -0.00167 0.00007 -2.43505 57 Ru -0.01171 -0.04047 0.33898 58 Ru 0.01009 0.04532 -0.33496 59 Ru 0.01857 0.03998 -0.03005 60 Ru 0.00292 0.00519 0.06530 61 Ru -0.01555 -0.18651 -0.02228 62 Ru 0.00004 0.00241 1.65214 63 Ru -0.00246 -0.01635 -2.45900 64 Ru -0.01051 0.07009 0.40885 65 Ru 0.00813 -0.10498 -0.28151 66 Ru -0.00853 0.01977 -0.00829 67 Ru -0.00575 -0.03189 0.06807 68 Ru 0.00564 0.04033 -0.05953 69 O -0.01180 0.03539 0.02282 70 O -0.02857 -0.03081 -0.01732 71 Ni 0.01109 -0.08691 -0.00864 72 Ni -0.00041 0.02747 -0.03034 73 O -0.08497 -0.00497 0.00229 74 O -0.06372 0.05519 -0.06860 75 H 0.03299 -0.01702 0.06584 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194451 0.000759 20.159494 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000751 0.032028 23.374037 ( 0.0000, 0.0000, 0.0000) 9 O 3.188089 0.009286 22.765258 ( 0.0000, 0.0000, 0.0000) 10 O 1.247460 1.540316 21.402004 ( 0.0000, 0.0000, 0.0000) 11 O 5.133800 1.541323 21.400699 ( 0.0000, 0.0000, 0.0000) 12 O -0.010400 0.052240 25.732345 ( 0.0000, 0.0000, 0.0000) 13 O 4.405651 1.609392 24.676833 ( 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 3.190736 3.110615 20.172765 ( 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 0.005667 3.040458 23.326037 ( 0.0000, 0.0000, 0.0000) 23 O 3.190044 3.115639 22.688928 ( 0.0000, 0.0000, 0.0000) 24 O 1.236203 4.665333 21.422713 ( 0.0000, 0.0000, 0.0000) 25 O 5.149706 4.664271 21.422420 ( 0.0000, 0.0000, 0.0000) 26 O -0.005424 3.042210 25.890265 ( 0.0000, 0.0000, 0.0000) 27 O 4.412796 4.664416 24.673065 ( 0.0000, 0.0000, 0.0000) 28 O 1.969844 4.672925 24.703209 ( 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 3.192686 6.227359 20.172163 ( 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 -0.004763 6.297237 23.398859 ( 0.0000, 0.0000, 0.0000) 38 O 3.191318 6.231096 22.567863 ( 0.0000, 0.0000, 0.0000) 39 O 1.228917 7.784242 21.417140 ( 0.0000, 0.0000, 0.0000) 40 O 5.153669 7.783133 21.417736 ( 0.0000, 0.0000, 0.0000) 41 O -0.149888 6.254986 26.012255 ( 0.0000, 0.0000, 0.0000) 42 O 4.409182 7.779665 24.704462 ( 0.0000, 0.0000, 0.0000) 43 O 1.969225 7.766561 24.732846 ( 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 -0.007912 0.001726 21.410008 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188365 1.551858 21.476944 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195810 -0.022942 24.919566 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002757 1.648436 24.707566 ( 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 -0.005769 3.099567 21.420846 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191620 4.644117 21.441901 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194732 3.195954 24.993653 ( 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 -0.005574 6.217705 21.454516 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191500 7.817908 21.451895 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002212 7.803208 24.662678 ( 0.0000, 0.0000, 0.0000) 69 O 3.208552 3.102507 26.672310 ( 0.0000, 0.0000, 0.0000) 70 O 3.211933 0.084880 26.609686 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.191310 6.209201 24.511199 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000621 4.624564 24.662460 ( 0.0000, 0.0000, 2.8000) 73 O 1.983654 1.607446 24.686232 ( 0.0000, 0.0000, 0.0000) 74 O 0.781624 6.281932 27.116389 ( 0.0000, 0.0000, 0.0000) 75 H 0.314715 5.682637 27.737508 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:13:38 -2.79 +inf -532.194350 3 1 +3.4078 iter: 2 08:14:45 -2.28 -2.51 -550.856708 4 1 +2.1870 iter: 3 08:15:52 -2.34 -1.47 -531.858177 3 1 +3.6306 iter: 4 08:16:59 -2.93 -2.93 -531.983353 3 1 +3.7784 iter: 5 08:18:05 -3.49 -3.01 -531.979714 3 1 +3.9051 iter: 6 08:19:12 -4.00 -3.17 -531.968960 2 1 +4.1364 iter: 7 08:20:20 -4.45 -3.21 -531.968849 3 1 +4.1897 iter: 8 08:21:27 -4.68 -3.25 -531.967983 2 1 +4.1288 iter: 9 08:22:34 -5.19 -3.64 -531.966748 2 1 +4.1307 iter: 10 08:23:42 -5.44 -3.65 -531.968373 2 1 +4.1025 iter: 11 08:24:48 -5.82 -3.89 -531.968266 2 1 +4.1012 iter: 12 08:25:59 -5.80 -3.90 -531.968869 3 1 +4.0808 iter: 13 08:27:05 -5.81 -3.70 -531.966944 2 1 +4.1177 iter: 14 08:28:12 -5.98 -3.89 -531.969196 2 1 +4.0902 iter: 15 08:29:17 -6.49 -3.97 -531.968648 2 1 +4.0903 iter: 16 08:30:24 -6.65 -4.15 -531.968195 1 1 +4.0989 iter: 17 08:31:30 -6.85 -4.39 -531.968535 2 1 +4.0992 iter: 18 08:32:38 -7.42 -4.45 -531.968434 2 1 +4.0981 Converged after 18 iterations. Dipole moment: (-51.736228, -59.293826, -0.064502) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.099474) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002461) 1 O ( 0.000000, 0.000000, 0.025603) 2 O ( 0.000000, 0.000000, -0.012484) 3 O ( 0.000000, 0.000000, -0.012469) 4 O ( 0.000000, 0.000000, -0.019175) 5 O ( 0.000000, 0.000000, 0.007713) 6 O ( 0.000000, 0.000000, -0.000560) 7 O ( 0.000000, 0.000000, -0.000779) 8 O ( 0.000000, 0.000000, -0.028451) 9 O ( 0.000000, 0.000000, -0.017560) 10 O ( 0.000000, 0.000000, -0.000722) 11 O ( 0.000000, 0.000000, -0.000172) 12 O ( 0.000000, 0.000000, 0.040979) 13 O ( 0.000000, 0.000000, 0.010103) 14 O ( 0.000000, 0.000000, -0.005142) 15 O ( 0.000000, 0.000000, 0.023603) 16 O ( 0.000000, 0.000000, -0.013128) 17 O ( 0.000000, 0.000000, -0.013022) 18 O ( 0.000000, 0.000000, -0.008294) 19 O ( 0.000000, 0.000000, -0.000949) 20 O ( 0.000000, 0.000000, -0.000884) 21 O ( 0.000000, 0.000000, -0.001077) 22 O ( 0.000000, 0.000000, 0.045947) 23 O ( 0.000000, 0.000000, -0.009770) 24 O ( 0.000000, 0.000000, -0.000678) 25 O ( 0.000000, 0.000000, -0.000057) 26 O ( 0.000000, 0.000000, 0.223815) 27 O ( 0.000000, 0.000000, 0.042926) 28 O ( 0.000000, 0.000000, 0.046960) 29 O ( 0.000000, 0.000000, -0.006128) 30 O ( 0.000000, 0.000000, 0.021714) 31 O ( 0.000000, 0.000000, -0.012963) 32 O ( 0.000000, 0.000000, -0.012978) 33 O ( 0.000000, 0.000000, -0.006580) 34 O ( 0.000000, 0.000000, 0.000125) 35 O ( 0.000000, 0.000000, -0.000692) 36 O ( 0.000000, 0.000000, -0.000959) 37 O ( 0.000000, 0.000000, 0.014263) 38 O ( 0.000000, 0.000000, 0.041865) 39 O ( 0.000000, 0.000000, 0.000494) 40 O ( 0.000000, 0.000000, 0.001354) 41 O ( 0.000000, 0.000000, 0.028233) 42 O ( 0.000000, 0.000000, 0.030522) 43 O ( 0.000000, 0.000000, 0.027148) 44 O ( 0.000000, 0.000000, 0.140123) 45 O ( 0.000000, 0.000000, 0.136708) 46 O ( 0.000000, 0.000000, 0.138566) 47 Ru ( 0.000000, 0.000000, -0.181094) 48 Ru ( 0.000000, 0.000000, 0.573390) 49 Ru ( 0.000000, 0.000000, -0.061225) 50 Ru ( 0.000000, 0.000000, 0.061076) 51 Ru ( 0.000000, 0.000000, -0.013722) 52 Ru ( 0.000000, 0.000000, -0.061536) 53 Ru ( 0.000000, 0.000000, 0.004194) 54 Ru ( 0.000000, 0.000000, 0.709010) 55 Ru ( 0.000000, 0.000000, -0.198991) 56 Ru ( 0.000000, 0.000000, 0.559391) 57 Ru ( 0.000000, 0.000000, -0.076781) 58 Ru ( 0.000000, 0.000000, 0.044090) 59 Ru ( 0.000000, 0.000000, -0.185311) 60 Ru ( 0.000000, 0.000000, -0.091428) 61 Ru ( 0.000000, 0.000000, -0.020381) 62 Ru ( 0.000000, 0.000000, -0.207422) 63 Ru ( 0.000000, 0.000000, 0.576708) 64 Ru ( 0.000000, 0.000000, -0.063599) 65 Ru ( 0.000000, 0.000000, 0.009009) 66 Ru ( 0.000000, 0.000000, 0.050702) 67 Ru ( 0.000000, 0.000000, -0.196480) 68 Ru ( 0.000000, 0.000000, -0.303200) 69 O ( 0.000000, 0.000000, -0.030279) 70 O ( 0.000000, 0.000000, -0.009260) 71 Ni ( 0.000000, 0.000000, 1.060683) 72 Ni ( 0.000000, 0.000000, 0.928995) 73 O ( 0.000000, 0.000000, 0.009204) 74 O ( 0.000000, 0.000000, -0.004245) 75 H ( 0.000000, 0.000000, 0.000057) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.785401 Potential: -563.499640 External: +0.000000 XC: -396.210026 Entropy (-ST): -1.567434 Local: +24.739548 -------------------------- Free energy: -532.752151 Extrapolated: -531.968434 Dipole-layer corrected work functions: 5.648788, 5.844480 eV Spin contamination: 2.190337 electrons Fermi level: -5.74663 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94081 0.29152 -5.70659 0.13373 0 344 -5.86766 0.25678 -5.69094 0.12142 0 345 -5.83072 0.23288 -5.62113 0.07395 0 346 -5.79214 0.20395 -5.61754 0.07190 1 343 -5.92368 0.28484 -5.75811 0.17622 1 344 -5.89099 0.26967 -5.67923 0.11253 1 345 -5.85171 0.24697 -5.61948 0.07300 1 346 -5.82720 0.23040 -5.54231 0.03824 No gap Forces in eV/Ang: 0 O -0.00121 -0.01949 -0.31159 1 O 0.00014 -0.00591 0.45253 2 O -0.46748 -0.00219 -0.66686 3 O 0.46762 -0.00167 -0.66631 4 O 0.00306 -0.00320 -0.00103 5 O -0.00925 0.02372 0.22685 6 O -0.01170 0.00790 -0.05118 7 O 0.00872 0.00529 -0.06243 8 O -0.00170 -0.01634 -0.00721 9 O 0.00411 -0.00167 0.00026 10 O -0.00205 0.00550 -0.00761 11 O 0.00701 0.00783 0.00861 12 O -0.00419 -0.01369 -0.00108 13 O 0.02461 0.01310 0.00424 14 O 0.00063 0.01738 -0.35484 15 O 0.00307 0.01143 0.43416 16 O -0.46063 -0.00388 -0.66669 17 O 0.46125 -0.00328 -0.66581 18 O 0.00465 -0.00666 -0.00278 19 O -0.01536 -0.07099 0.43624 20 O -0.05469 0.00620 -0.03021 21 O 0.05117 0.00949 -0.04584 22 O 0.00079 -0.00667 0.01561 23 O 0.00565 -0.01070 -0.05015 24 O 0.00429 -0.00319 0.00679 25 O 0.00166 -0.00528 0.00070 26 O 0.00071 -0.00003 -0.00050 27 O 0.00068 -0.00406 0.01987 28 O 0.00272 -0.00107 0.00278 29 O -0.00452 0.01365 -0.35150 30 O 0.00284 -0.01930 0.41084 31 O -0.47356 0.00591 -0.66694 32 O 0.47442 0.00555 -0.66552 33 O 0.00327 -0.00198 -0.00069 34 O -0.01326 0.10281 0.52323 35 O -0.04071 -0.00810 -0.06195 36 O 0.03790 -0.00639 -0.07165 37 O 0.00644 0.00335 -0.01068 38 O -0.00126 -0.00053 0.00746 39 O 0.00760 -0.00615 -0.00645 40 O -0.00440 -0.00222 0.00209 41 O -0.01582 0.02126 -0.02779 42 O -0.02018 0.00337 0.01618 43 O 0.01219 0.00951 0.00756 44 O 0.00037 -0.00058 1.51535 45 O 0.00027 -0.00165 1.51178 46 O -0.00005 0.00168 1.51961 47 Ru -0.00023 -0.00455 1.64632 48 Ru -0.00157 0.01685 -2.45485 49 Ru 0.00023 0.02040 0.29020 50 Ru 0.00668 0.03210 -0.37997 51 Ru 0.00570 -0.00836 -0.00371 52 Ru 0.00658 -0.00088 0.01037 53 Ru 0.00911 0.03777 -0.01091 54 Ru 0.00084 0.00465 0.02315 55 Ru 0.00007 0.00075 1.65105 56 Ru -0.00184 0.00087 -2.43128 57 Ru -0.01131 -0.03913 0.36119 58 Ru 0.01103 0.04455 -0.33835 59 Ru 0.00683 0.00724 -0.00205 60 Ru 0.00408 -0.01497 0.01332 61 Ru -0.00790 -0.04157 0.00780 62 Ru -0.00005 0.00285 1.65497 63 Ru -0.00245 -0.01582 -2.45451 64 Ru -0.01030 0.06644 0.42650 65 Ru 0.00846 -0.10423 -0.28051 66 Ru -0.00051 0.01271 0.00702 67 Ru 0.00004 -0.00726 0.01009 68 Ru -0.00572 -0.01627 -0.00280 69 O -0.00416 0.00999 0.01288 70 O -0.00024 0.01072 -0.00228 71 Ni 0.00285 -0.00656 0.00430 72 Ni 0.00338 0.01969 -0.01340 73 O -0.02028 0.00095 0.00910 74 O 0.00317 0.04483 0.02681 75 H 0.04139 0.01118 0.02004 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194508 0.000554 20.159296 ( 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 -0.000837 0.031889 23.373862 ( 0.0000, 0.0000, 0.0000) 9 O 3.188033 0.009305 22.765317 ( 0.0000, 0.0000, 0.0000) 10 O 1.247593 1.540327 21.401473 ( 0.0000, 0.0000, 0.0000) 11 O 5.134009 1.541345 21.400522 ( 0.0000, 0.0000, 0.0000) 12 O -0.010666 0.051971 25.732264 ( 0.0000, 0.0000, 0.0000) 13 O 4.405673 1.609827 24.677053 ( 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 3.190805 3.110567 20.172526 ( 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 0.005847 3.040710 23.326357 ( 0.0000, 0.0000, 0.0000) 23 O 3.190262 3.115297 22.687617 ( 0.0000, 0.0000, 0.0000) 24 O 1.236314 4.665108 21.422984 ( 0.0000, 0.0000, 0.0000) 25 O 5.149725 4.663989 21.422532 ( 0.0000, 0.0000, 0.0000) 26 O -0.005400 3.041804 25.890750 ( 0.0000, 0.0000, 0.0000) 27 O 4.412754 4.664673 24.673294 ( 0.0000, 0.0000, 0.0000) 28 O 1.969608 4.672928 24.703340 ( 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 3.192763 6.227273 20.172031 ( 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 -0.004643 6.297297 23.398887 ( 0.0000, 0.0000, 0.0000) 38 O 3.191334 6.231000 22.567924 ( 0.0000, 0.0000, 0.0000) 39 O 1.228966 7.784002 21.416746 ( 0.0000, 0.0000, 0.0000) 40 O 5.153809 7.782983 21.417723 ( 0.0000, 0.0000, 0.0000) 41 O -0.149546 6.255799 26.012082 ( 0.0000, 0.0000, 0.0000) 42 O 4.409024 7.779343 24.704567 ( 0.0000, 0.0000, 0.0000) 43 O 1.969480 7.766567 24.732863 ( 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 -0.007739 0.001558 21.409819 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188505 1.551630 21.476790 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195909 -0.022649 24.919651 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002885 1.648564 24.707882 ( 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 -0.005624 3.099546 21.420964 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191708 4.643919 21.441746 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194512 3.195764 24.994173 ( 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 -0.005509 6.217679 21.454770 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191588 7.817757 21.451838 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002157 7.802926 24.662778 ( 0.0000, 0.0000, 0.0000) 69 O 3.208505 3.102755 26.672776 ( 0.0000, 0.0000, 0.0000) 70 O 3.212102 0.085625 26.609833 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.191194 6.209409 24.511453 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000580 4.624683 24.662774 ( 0.0000, 0.0000, 2.8000) 73 O 1.983490 1.607633 24.686546 ( 0.0000, 0.0000, 0.0000) 74 O 0.782195 6.283575 27.117110 ( 0.0000, 0.0000, 0.0000) 75 H 0.315972 5.683181 27.737562 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:34:56 -3.69 +inf -532.572911 3 1 +4.7895 iter: 2 08:36:03 -1.65 -2.17 -599.148363 35 1 +3.6126 iter: 3 08:37:09 -1.92 -1.28 -532.930831 35 1 +2.3496 iter: 4 08:38:17 -2.48 -2.10 -532.054795 3 1 +3.1014 iter: 5 08:39:23 -3.08 -2.63 -532.020486 3 1 +3.4988 iter: 6 08:40:30 -3.32 -2.75 -531.968083 2 1 +3.8753 iter: 7 08:41:38 -3.61 -3.38 -531.964129 3 1 +4.1315 iter: 8 08:42:46 -4.18 -3.27 -531.979655 3 1 +4.0123 iter: 9 08:43:53 -4.80 -3.32 -531.972513 3 1 +4.0371 iter: 10 08:45:00 -5.19 -3.61 -531.970627 2 1 +4.0580 iter: 11 08:46:08 -5.59 -3.76 -531.970171 2 1 +4.0694 iter: 12 08:47:17 -5.90 -3.88 -531.969197 2 1 +4.0790 iter: 13 08:48:25 -6.03 -4.03 -531.967373 2 1 +4.1131 iter: 14 08:49:31 -6.23 -3.94 -531.969122 2 1 +4.0945 iter: 15 08:50:38 -6.69 -4.18 -531.968131 2 1 +4.1008 iter: 16 08:51:46 -6.87 -4.44 -531.968489 2 1 +4.0996 iter: 17 08:52:52 -7.08 -4.50 -531.968126 2 1 +4.1033 iter: 18 08:53:59 -7.49 -4.68 -531.968233 2 1 +4.1039 Converged after 18 iterations. Dipole moment: (-51.748955, -59.295479, -0.063880) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.096968) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002459) 1 O ( 0.000000, 0.000000, 0.025599) 2 O ( 0.000000, 0.000000, -0.012336) 3 O ( 0.000000, 0.000000, -0.012322) 4 O ( 0.000000, 0.000000, -0.019165) 5 O ( 0.000000, 0.000000, 0.007691) 6 O ( 0.000000, 0.000000, -0.000551) 7 O ( 0.000000, 0.000000, -0.000770) 8 O ( 0.000000, 0.000000, -0.028399) 9 O ( 0.000000, 0.000000, -0.017413) 10 O ( 0.000000, 0.000000, -0.000702) 11 O ( 0.000000, 0.000000, -0.000132) 12 O ( 0.000000, 0.000000, 0.040357) 13 O ( 0.000000, 0.000000, 0.010110) 14 O ( 0.000000, 0.000000, -0.005134) 15 O ( 0.000000, 0.000000, 0.023616) 16 O ( 0.000000, 0.000000, -0.012983) 17 O ( 0.000000, 0.000000, -0.012878) 18 O ( 0.000000, 0.000000, -0.008348) 19 O ( 0.000000, 0.000000, -0.000882) 20 O ( 0.000000, 0.000000, -0.000873) 21 O ( 0.000000, 0.000000, -0.001069) 22 O ( 0.000000, 0.000000, 0.045666) 23 O ( 0.000000, 0.000000, -0.009729) 24 O ( 0.000000, 0.000000, -0.000697) 25 O ( 0.000000, 0.000000, -0.000080) 26 O ( 0.000000, 0.000000, 0.223172) 27 O ( 0.000000, 0.000000, 0.042519) 28 O ( 0.000000, 0.000000, 0.046473) 29 O ( 0.000000, 0.000000, -0.006160) 30 O ( 0.000000, 0.000000, 0.021727) 31 O ( 0.000000, 0.000000, -0.012821) 32 O ( 0.000000, 0.000000, -0.012839) 33 O ( 0.000000, 0.000000, -0.006569) 34 O ( 0.000000, 0.000000, 0.000074) 35 O ( 0.000000, 0.000000, -0.000678) 36 O ( 0.000000, 0.000000, -0.000947) 37 O ( 0.000000, 0.000000, 0.014086) 38 O ( 0.000000, 0.000000, 0.041586) 39 O ( 0.000000, 0.000000, 0.000503) 40 O ( 0.000000, 0.000000, 0.001363) 41 O ( 0.000000, 0.000000, 0.027613) 42 O ( 0.000000, 0.000000, 0.030271) 43 O ( 0.000000, 0.000000, 0.026883) 44 O ( 0.000000, 0.000000, 0.139107) 45 O ( 0.000000, 0.000000, 0.135693) 46 O ( 0.000000, 0.000000, 0.137567) 47 Ru ( 0.000000, 0.000000, -0.179088) 48 Ru ( 0.000000, 0.000000, 0.569532) 49 Ru ( 0.000000, 0.000000, -0.060553) 50 Ru ( 0.000000, 0.000000, 0.060552) 51 Ru ( 0.000000, 0.000000, -0.013066) 52 Ru ( 0.000000, 0.000000, -0.061592) 53 Ru ( 0.000000, 0.000000, 0.004398) 54 Ru ( 0.000000, 0.000000, 0.709299) 55 Ru ( 0.000000, 0.000000, -0.196674) 56 Ru ( 0.000000, 0.000000, 0.555816) 57 Ru ( 0.000000, 0.000000, -0.076034) 58 Ru ( 0.000000, 0.000000, 0.043710) 59 Ru ( 0.000000, 0.000000, -0.186147) 60 Ru ( 0.000000, 0.000000, -0.091691) 61 Ru ( 0.000000, 0.000000, -0.020452) 62 Ru ( 0.000000, 0.000000, -0.205302) 63 Ru ( 0.000000, 0.000000, 0.573063) 64 Ru ( 0.000000, 0.000000, -0.062980) 65 Ru ( 0.000000, 0.000000, 0.008634) 66 Ru ( 0.000000, 0.000000, 0.050998) 67 Ru ( 0.000000, 0.000000, -0.196706) 68 Ru ( 0.000000, 0.000000, -0.306704) 69 O ( 0.000000, 0.000000, -0.030566) 70 O ( 0.000000, 0.000000, -0.009370) 71 Ni ( 0.000000, 0.000000, 1.060677) 72 Ni ( 0.000000, 0.000000, 0.928975) 73 O ( 0.000000, 0.000000, 0.009224) 74 O ( 0.000000, 0.000000, -0.004314) 75 H ( 0.000000, 0.000000, 0.000062) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.800056 Potential: -563.536766 External: +0.000000 XC: -396.192370 Entropy (-ST): -1.568386 Local: +24.745040 -------------------------- Free energy: -532.752425 Extrapolated: -531.968233 Dipole-layer corrected work functions: 5.650184, 5.843990 eV Spin contamination: 2.183273 electrons Fermi level: -5.74709 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94122 0.29150 -5.70617 0.13303 0 344 -5.86828 0.25688 -5.69199 0.12188 0 345 -5.83169 0.23325 -5.62066 0.07341 0 346 -5.79342 0.20460 -5.61778 0.07178 1 343 -5.92454 0.28501 -5.75792 0.17568 1 344 -5.89166 0.26978 -5.67948 0.11238 1 345 -5.85361 0.24790 -5.61908 0.07251 1 346 -5.82823 0.23080 -5.54360 0.03853 No gap Forces in eV/Ang: 0 O -0.00114 -0.01959 -0.31218 1 O 0.00014 -0.00579 0.45138 2 O -0.46802 -0.00218 -0.66534 3 O 0.46814 -0.00167 -0.66479 4 O 0.00505 -0.00113 -0.00111 5 O -0.00925 0.02264 0.21963 6 O -0.01257 0.00775 -0.05144 7 O 0.00963 0.00504 -0.06303 8 O -0.00015 -0.01501 -0.00534 9 O 0.00555 -0.00223 -0.00154 10 O -0.00459 0.00210 -0.00522 11 O 0.00732 0.00395 0.00969 12 O -0.00248 -0.01247 -0.00933 13 O 0.02315 0.01191 0.00381 14 O 0.00068 0.01754 -0.35667 15 O 0.00306 0.01163 0.43288 16 O -0.46132 -0.00381 -0.66507 17 O 0.46191 -0.00320 -0.66420 18 O 0.00547 -0.00988 -0.00724 19 O -0.01502 -0.06860 0.43435 20 O -0.05479 0.00642 -0.03126 21 O 0.05125 0.00976 -0.04654 22 O -0.00099 -0.01290 0.01410 23 O 0.00302 -0.00958 -0.04248 24 O 0.00235 -0.00240 0.00534 25 O 0.00629 -0.00362 -0.00065 26 O -0.00194 0.00718 0.00878 27 O -0.00803 -0.00276 0.02490 28 O 0.01070 0.00538 0.00680 29 O -0.00445 0.01331 -0.35334 30 O 0.00283 -0.01958 0.40976 31 O -0.47404 0.00583 -0.66541 32 O 0.47490 0.00548 -0.66400 33 O 0.00382 -0.00259 0.00003 34 O -0.01359 0.09907 0.52252 35 O -0.04083 -0.00830 -0.06290 36 O 0.03804 -0.00661 -0.07283 37 O 0.00781 -0.00282 -0.00904 38 O -0.00202 -0.00314 0.00181 39 O 0.01346 -0.00609 -0.00447 40 O -0.00866 -0.00215 0.00195 41 O 0.01423 0.02213 0.01888 42 O -0.01726 0.01282 0.01888 43 O 0.00109 0.01744 0.01246 44 O 0.00036 -0.00061 1.51071 45 O 0.00029 -0.00152 1.50662 46 O -0.00006 0.00164 1.51453 47 Ru -0.00022 -0.00456 1.64791 48 Ru -0.00155 0.01707 -2.45966 49 Ru 0.00040 0.02067 0.28079 50 Ru 0.00637 0.03141 -0.38631 51 Ru 0.00536 -0.00464 0.00310 52 Ru 0.01268 -0.01386 -0.00207 53 Ru 0.00891 0.02805 -0.01213 54 Ru 0.00301 -0.01088 0.00577 55 Ru 0.00008 0.00098 1.65290 56 Ru -0.00178 0.00085 -2.43630 57 Ru -0.01123 -0.04078 0.35136 58 Ru 0.01077 0.04468 -0.34162 59 Ru 0.00747 0.00820 -0.00600 60 Ru 0.00251 0.00584 0.01110 61 Ru -0.00265 -0.02644 -0.00405 62 Ru -0.00002 0.00259 1.65682 63 Ru -0.00243 -0.01602 -2.45939 64 Ru -0.01027 0.06735 0.41843 65 Ru 0.00812 -0.10376 -0.28677 66 Ru -0.00130 0.00187 -0.00442 67 Ru 0.00001 -0.00991 0.01428 68 Ru 0.00450 0.00985 -0.01369 69 O -0.00515 0.01710 0.01659 70 O -0.00304 0.00743 -0.00520 71 Ni 0.00050 -0.02188 0.00836 72 Ni 0.00126 0.02000 -0.00686 73 O -0.01922 -0.00006 0.00926 74 O -0.01615 0.05372 -0.00180 75 H 0.04533 0.01272 0.01823 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195620 -0.002537 20.156108 ( 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 0.030331 23.371296 ( 0.0000, 0.0000, 0.0000) 9 O 3.187195 0.009617 22.766123 ( 0.0000, 0.0000, 0.0000) 10 O 1.249628 1.539862 21.393170 ( 0.0000, 0.0000, 0.0000) 11 O 5.137113 1.541019 21.397496 ( 0.0000, 0.0000, 0.0000) 12 O -0.014879 0.048366 25.730309 ( 0.0000, 0.0000, 0.0000) 13 O 4.405584 1.616546 24.680123 ( 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 3.191880 3.109683 20.168537 ( 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 0.008604 3.043737 23.330986 ( 0.0000, 0.0000, 0.0000) 23 O 3.193503 3.110052 22.667657 ( 0.0000, 0.0000, 0.0000) 24 O 1.237781 4.661514 21.427066 ( 0.0000, 0.0000, 0.0000) 25 O 5.150480 4.659554 21.424230 ( 0.0000, 0.0000, 0.0000) 26 O -0.005203 3.035306 25.900220 ( 0.0000, 0.0000, 0.0000) 27 O 4.411316 4.668584 24.676760 ( 0.0000, 0.0000, 0.0000) 28 O 1.966551 4.673394 24.705494 ( 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 3.194003 6.225918 20.169882 ( 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 -0.002738 6.298055 23.399512 ( 0.0000, 0.0000, 0.0000) 38 O 3.191573 6.229404 22.567994 ( 0.0000, 0.0000, 0.0000) 39 O 1.230140 7.780265 21.410531 ( 0.0000, 0.0000, 0.0000) 40 O 5.155772 7.780583 21.417363 ( 0.0000, 0.0000, 0.0000) 41 O -0.141581 6.269670 26.013284 ( 0.0000, 0.0000, 0.0000) 42 O 4.406587 7.775199 24.706079 ( 0.0000, 0.0000, 0.0000) 43 O 1.972560 7.767241 24.733496 ( 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 -0.005120 -0.000877 21.407372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191064 1.547036 21.473167 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197163 -0.018979 24.921458 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004832 1.649986 24.711741 ( 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 -0.003347 3.098574 21.422399 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192962 4.642495 21.438745 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191492 3.194143 25.002034 ( 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 -0.004526 6.216392 21.457786 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193015 7.815492 21.451045 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002037 7.800963 24.663512 ( 0.0000, 0.0000, 0.0000) 69 O 3.207721 3.107168 26.680309 ( 0.0000, 0.0000, 0.0000) 70 O 3.214599 0.097272 26.611963 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.189133 6.211361 24.515016 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.000391 4.625801 24.669119 ( 0.0000, 0.0000, 2.8000) 73 O 1.981174 1.610564 24.691123 ( 0.0000, 0.0000, 0.0000) 74 O 0.790165 6.309647 27.126375 ( 0.0000, 0.0000, 0.0000) 75 H 0.335911 5.692028 27.737643 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:56:17 -2.23 +inf -532.040462 3 1 +4.3366 iter: 2 08:57:25 -2.52 -2.63 -535.584679 4 1 +2.2813 iter: 3 08:58:32 -2.53 -1.86 -532.370518 3 1 +4.1949 iter: 4 08:59:39 -3.06 -2.23 -531.972853 3 1 +4.0857 iter: 5 09:00:46 -3.78 -2.98 -531.976182 3 1 +4.0487 iter: 6 09:01:54 -4.15 -3.19 -531.967219 3 1 +4.1190 iter: 7 09:03:01 -4.51 -3.36 -531.968072 2 1 +4.1133 iter: 8 09:04:08 -4.65 -3.46 -531.971323 3 1 +4.0656 iter: 9 09:05:15 -4.98 -3.41 -531.964868 2 1 +4.1608 iter: 10 09:06:23 -5.05 -3.39 -531.968984 3 1 +4.0938 iter: 11 09:07:30 -5.15 -3.34 -531.968923 3 1 +4.0944 iter: 12 09:08:35 -5.19 -3.62 -531.964979 3 1 +4.1505 iter: 13 09:09:43 -5.28 -3.60 -531.965878 2 1 +4.1443 iter: 14 09:10:49 -5.78 -3.94 -531.966100 2 1 +4.1424 iter: 15 09:11:55 -6.10 -3.96 -531.965597 2 1 +4.1532 iter: 16 09:13:00 -6.00 -3.87 -531.967099 2 1 +4.1248 iter: 17 09:14:07 -6.16 -3.92 -531.967994 3 1 +4.1199 iter: 18 09:15:13 -6.40 -4.03 -531.966100 2 1 +4.1409 iter: 19 09:16:19 -6.79 -4.07 -531.966762 2 1 +4.1363 iter: 20 09:17:25 -6.97 -4.36 -531.966765 2 1 +4.1377 iter: 21 09:18:31 -6.95 -4.37 -531.966823 2 1 +4.1393 iter: 22 09:19:37 -6.90 -4.48 -531.967255 2 1 +4.1336 iter: 23 09:20:43 -7.01 -4.47 -531.967604 2 1 +4.1330 iter: 24 09:21:49 -7.15 -4.47 -531.966682 2 1 +4.1434 iter: 25 09:22:56 -7.13 -4.34 -531.967414 2 1 +4.1362 iter: 26 09:24:02 -7.33 -4.64 -531.967312 2 1 +4.1372 iter: 27 09:25:09 -7.62 -4.92 -531.967358 2 1 +4.1374 Converged after 27 iterations. Dipole moment: (-52.098848, -59.304763, -0.066272) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.134788) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002494) 1 O ( 0.000000, 0.000000, 0.025729) 2 O ( 0.000000, 0.000000, -0.012495) 3 O ( 0.000000, 0.000000, -0.012482) 4 O ( 0.000000, 0.000000, -0.020036) 5 O ( 0.000000, 0.000000, 0.007829) 6 O ( 0.000000, 0.000000, -0.000538) 7 O ( 0.000000, 0.000000, -0.000694) 8 O ( 0.000000, 0.000000, -0.029118) 9 O ( 0.000000, 0.000000, -0.017612) 10 O ( 0.000000, 0.000000, -0.000740) 11 O ( 0.000000, 0.000000, -0.000244) 12 O ( 0.000000, 0.000000, 0.038566) 13 O ( 0.000000, 0.000000, 0.009915) 14 O ( 0.000000, 0.000000, -0.005157) 15 O ( 0.000000, 0.000000, 0.023658) 16 O ( 0.000000, 0.000000, -0.013137) 17 O ( 0.000000, 0.000000, -0.013043) 18 O ( 0.000000, 0.000000, -0.007647) 19 O ( 0.000000, 0.000000, -0.000937) 20 O ( 0.000000, 0.000000, -0.000851) 21 O ( 0.000000, 0.000000, -0.001037) 22 O ( 0.000000, 0.000000, 0.048174) 23 O ( 0.000000, 0.000000, -0.011019) 24 O ( 0.000000, 0.000000, -0.000754) 25 O ( 0.000000, 0.000000, -0.000118) 26 O ( 0.000000, 0.000000, 0.230844) 27 O ( 0.000000, 0.000000, 0.042499) 28 O ( 0.000000, 0.000000, 0.045829) 29 O ( 0.000000, 0.000000, -0.006091) 30 O ( 0.000000, 0.000000, 0.021819) 31 O ( 0.000000, 0.000000, -0.013037) 32 O ( 0.000000, 0.000000, -0.013056) 33 O ( 0.000000, 0.000000, -0.006443) 34 O ( 0.000000, 0.000000, 0.000189) 35 O ( 0.000000, 0.000000, -0.000660) 36 O ( 0.000000, 0.000000, -0.000919) 37 O ( 0.000000, 0.000000, 0.014789) 38 O ( 0.000000, 0.000000, 0.042878) 39 O ( 0.000000, 0.000000, 0.000566) 40 O ( 0.000000, 0.000000, 0.001439) 41 O ( 0.000000, 0.000000, 0.027286) 42 O ( 0.000000, 0.000000, 0.030432) 43 O ( 0.000000, 0.000000, 0.026700) 44 O ( 0.000000, 0.000000, 0.141049) 45 O ( 0.000000, 0.000000, 0.137461) 46 O ( 0.000000, 0.000000, 0.139659) 47 Ru ( 0.000000, 0.000000, -0.180862) 48 Ru ( 0.000000, 0.000000, 0.574493) 49 Ru ( 0.000000, 0.000000, -0.060282) 50 Ru ( 0.000000, 0.000000, 0.060211) 51 Ru ( 0.000000, 0.000000, -0.011431) 52 Ru ( 0.000000, 0.000000, -0.064892) 53 Ru ( 0.000000, 0.000000, 0.005052) 54 Ru ( 0.000000, 0.000000, 0.715733) 55 Ru ( 0.000000, 0.000000, -0.197860) 56 Ru ( 0.000000, 0.000000, 0.561435) 57 Ru ( 0.000000, 0.000000, -0.076667) 58 Ru ( 0.000000, 0.000000, 0.043843) 59 Ru ( 0.000000, 0.000000, -0.184065) 60 Ru ( 0.000000, 0.000000, -0.088064) 61 Ru ( 0.000000, 0.000000, -0.021807) 62 Ru ( 0.000000, 0.000000, -0.207346) 63 Ru ( 0.000000, 0.000000, 0.579202) 64 Ru ( 0.000000, 0.000000, -0.063527) 65 Ru ( 0.000000, 0.000000, 0.008785) 66 Ru ( 0.000000, 0.000000, 0.051051) 67 Ru ( 0.000000, 0.000000, -0.196074) 68 Ru ( 0.000000, 0.000000, -0.312023) 69 O ( 0.000000, 0.000000, -0.030950) 70 O ( 0.000000, 0.000000, -0.009045) 71 Ni ( 0.000000, 0.000000, 1.055825) 72 Ni ( 0.000000, 0.000000, 0.951159) 73 O ( 0.000000, 0.000000, 0.008847) 74 O ( 0.000000, 0.000000, -0.003949) 75 H ( 0.000000, 0.000000, 0.000062) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.803585 Potential: -563.586675 External: +0.000000 XC: -396.144906 Entropy (-ST): -1.565415 Local: +24.743345 -------------------------- Free energy: -532.750066 Extrapolated: -531.967358 Dipole-layer corrected work functions: 5.650367, 5.851430 eV Spin contamination: 2.197581 electrons Fermi level: -5.75090 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94570 0.29174 -5.71049 0.13344 0 344 -5.87175 0.25668 -5.69638 0.12233 0 345 -5.83899 0.23567 -5.62340 0.07280 0 346 -5.80308 0.20919 -5.62041 0.07111 1 343 -5.92940 0.28544 -5.76191 0.17584 1 344 -5.89756 0.27085 -5.68249 0.11178 1 345 -5.86941 0.25529 -5.62166 0.07182 1 346 -5.83256 0.23117 -5.54680 0.03832 No gap Forces in eV/Ang: 0 O -0.00105 -0.01939 -0.31265 1 O 0.00004 -0.00265 0.45100 2 O -0.46709 -0.00270 -0.66830 3 O 0.46709 -0.00222 -0.66790 4 O 0.00716 -0.00477 0.02127 5 O -0.00742 0.01149 0.19874 6 O -0.01049 0.00613 -0.05384 7 O 0.00849 0.00286 -0.06364 8 O 0.00832 0.00542 -0.00214 9 O 0.02167 -0.00166 0.02445 10 O -0.01178 -0.00788 0.05218 11 O 0.00840 -0.01672 0.02564 12 O 0.01911 0.01884 0.01452 13 O -0.01795 -0.05054 -0.02308 14 O 0.00094 0.01697 -0.35726 15 O 0.00275 0.01246 0.42906 16 O -0.46061 -0.00351 -0.66771 17 O 0.46083 -0.00276 -0.66689 18 O 0.01680 -0.00902 0.04720 19 O -0.01156 -0.05981 0.44128 20 O -0.05216 0.00629 -0.03623 21 O 0.04961 0.00969 -0.04817 22 O -0.02829 -0.09023 -0.02298 23 O -0.04821 0.03974 0.15512 24 O -0.01649 0.01407 -0.01400 25 O 0.02291 0.01665 -0.00607 26 O -0.02180 0.04816 -0.00496 27 O -0.03944 -0.08720 0.02774 28 O 0.06287 -0.03035 -0.00416 29 O -0.00382 0.01019 -0.35324 30 O 0.00240 -0.02172 0.41044 31 O -0.47310 0.00592 -0.66863 32 O 0.47391 0.00549 -0.66740 33 O 0.00488 -0.00414 0.02264 34 O -0.01366 0.08130 0.53894 35 O -0.03554 -0.01121 -0.06943 36 O 0.03393 -0.00889 -0.07683 37 O 0.00621 -0.00392 -0.01187 38 O -0.00366 -0.00982 0.00839 39 O 0.03365 0.01280 0.04339 40 O -0.03216 0.01699 0.00150 41 O 0.02083 -0.05060 0.12290 42 O -0.00415 0.08014 0.02993 43 O -0.04271 0.05888 0.01208 44 O 0.00037 -0.00135 1.51228 45 O 0.00020 -0.00115 1.50700 46 O -0.00021 0.00276 1.51482 47 Ru -0.00027 -0.00435 1.64233 48 Ru -0.00120 0.01991 -2.46018 49 Ru 0.00040 0.00760 0.26243 50 Ru 0.00352 0.03831 -0.38096 51 Ru -0.01092 0.01379 0.01591 52 Ru 0.01215 -0.03778 -0.05480 53 Ru -0.01859 -0.06799 -0.00500 54 Ru 0.01624 -0.02798 -0.02112 55 Ru 0.00033 0.00059 1.64752 56 Ru -0.00089 -0.00186 -2.43635 57 Ru -0.01044 -0.04601 0.32642 58 Ru 0.00663 0.04786 -0.33020 59 Ru -0.00017 -0.01662 -0.00250 60 Ru 0.00576 0.01680 -0.02838 61 Ru 0.03122 0.09566 0.00660 62 Ru 0.00027 0.00256 1.65083 63 Ru -0.00205 -0.01660 -2.46152 64 Ru -0.00853 0.07728 0.40728 65 Ru 0.00625 -0.10862 -0.28192 66 Ru 0.00206 -0.02459 -0.05771 67 Ru 0.00042 0.01544 0.00488 68 Ru 0.01902 0.06187 -0.02857 69 O -0.03463 -0.00846 -0.01772 70 O -0.03587 0.00076 -0.03790 71 Ni 0.00946 -0.06233 -0.00437 72 Ni 0.00314 0.01511 -0.02816 73 O 0.03236 -0.01728 -0.00885 74 O -0.05702 0.06165 -0.12840 75 H 0.01304 -0.00683 0.03905 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195007 -0.000598 20.158203 ( 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 -0.001263 0.030791 23.372627 ( 0.0000, 0.0000, 0.0000) 9 O 3.187971 0.009356 22.765759 ( 0.0000, 0.0000, 0.0000) 10 O 1.248186 1.540337 21.398625 ( 0.0000, 0.0000, 0.0000) 11 O 5.135388 1.541412 21.399855 ( 0.0000, 0.0000, 0.0000) 12 O -0.012129 0.050444 25.731614 ( 0.0000, 0.0000, 0.0000) 13 O 4.406115 1.612246 24.678135 ( 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 3.191404 3.109972 20.171222 ( 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 0.006697 3.041259 23.328170 ( 0.0000, 0.0000, 0.0000) 23 O 3.191281 3.113353 22.680170 ( 0.0000, 0.0000, 0.0000) 24 O 1.236878 4.663828 21.424529 ( 0.0000, 0.0000, 0.0000) 25 O 5.150135 4.662387 21.423109 ( 0.0000, 0.0000, 0.0000) 26 O -0.005434 3.039829 25.894060 ( 0.0000, 0.0000, 0.0000) 27 O 4.412232 4.665485 24.675297 ( 0.0000, 0.0000, 0.0000) 28 O 1.968749 4.672784 24.704219 ( 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 3.193318 6.226725 20.171399 ( 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 -0.003759 6.297555 23.398863 ( 0.0000, 0.0000, 0.0000) 38 O 3.191367 6.230370 22.568222 ( 0.0000, 0.0000, 0.0000) 39 O 1.229764 7.782583 21.414653 ( 0.0000, 0.0000, 0.0000) 40 O 5.154197 7.782168 21.417675 ( 0.0000, 0.0000, 0.0000) 41 O -0.146941 6.260866 26.012568 ( 0.0000, 0.0000, 0.0000) 42 O 4.407835 7.778332 24.705708 ( 0.0000, 0.0000, 0.0000) 43 O 1.970561 7.767415 24.733353 ( 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 -0.006726 0.000557 21.408959 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189654 1.549689 21.475425 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196466 -0.020767 24.919999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003455 1.649025 24.709708 ( 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 -0.004636 3.099302 21.421382 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192280 4.643286 21.440746 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193396 3.194671 24.997212 ( 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 -0.005152 6.217366 21.455652 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192094 7.816794 21.451745 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002037 7.802234 24.662753 ( 0.0000, 0.0000, 0.0000) 69 O 3.207924 3.104576 26.675571 ( 0.0000, 0.0000, 0.0000) 70 O 3.212755 0.090003 26.610257 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.190601 6.209694 24.512814 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000349 4.625828 24.664491 ( 0.0000, 0.0000, 2.8000) 73 O 1.982374 1.608583 24.688386 ( 0.0000, 0.0000, 0.0000) 74 O 0.784702 6.294186 27.120376 ( 0.0000, 0.0000, 0.0000) 75 H 0.324230 5.686598 27.738278 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:27:27 -2.64 +inf -532.128686 3 1 +3.6058 iter: 2 09:28:34 -2.47 -2.61 -541.589213 4 1 +3.4948 iter: 3 09:29:42 -2.52 -1.59 -531.965565 3 1 +3.7304 iter: 4 09:30:49 -3.11 -2.69 -531.990125 3 1 +3.9092 iter: 5 09:31:56 -3.67 -3.05 -531.994581 3 1 +3.9169 iter: 6 09:33:04 -4.10 -3.05 -531.972666 3 1 +4.1793 iter: 7 09:34:11 -4.58 -3.15 -531.972233 2 1 +4.2343 iter: 8 09:35:19 -4.71 -3.18 -531.970771 2 1 +4.1493 iter: 9 09:36:27 -5.07 -3.61 -531.970444 2 1 +4.1193 iter: 10 09:37:35 -5.28 -3.72 -531.971551 2 1 +4.1020 iter: 11 09:38:43 -5.52 -3.73 -531.971619 3 1 +4.0841 iter: 12 09:39:49 -5.54 -3.58 -531.970392 2 1 +4.1099 iter: 13 09:40:56 -5.65 -4.00 -531.968873 2 1 +4.1405 iter: 14 09:42:03 -5.94 -3.88 -531.971588 2 1 +4.1057 iter: 15 09:43:11 -6.23 -3.87 -531.970892 2 1 +4.1019 iter: 16 09:44:18 -6.30 -4.01 -531.970078 2 1 +4.1167 iter: 17 09:45:25 -6.80 -4.40 -531.970365 2 1 +4.1144 iter: 18 09:46:32 -7.00 -4.28 -531.970253 2 1 +4.1197 iter: 19 09:47:39 -7.07 -4.40 -531.969753 2 1 +4.1261 iter: 20 09:48:46 -7.28 -4.38 -531.970363 2 1 +4.1199 iter: 21 09:49:54 -7.25 -4.53 -531.970178 2 1 +4.1213 iter: 22 09:51:02 -7.18 -4.83 -531.969974 2 1 +4.1261 iter: 23 09:52:10 -7.54 -4.60 -531.970264 2 1 +4.1225 Converged after 23 iterations. Dipole moment: (-51.876923, -59.284749, -0.064767) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.123113) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002528) 1 O ( 0.000000, 0.000000, 0.025714) 2 O ( 0.000000, 0.000000, -0.012560) 3 O ( 0.000000, 0.000000, -0.012547) 4 O ( 0.000000, 0.000000, -0.019604) 5 O ( 0.000000, 0.000000, 0.007795) 6 O ( 0.000000, 0.000000, -0.000552) 7 O ( 0.000000, 0.000000, -0.000740) 8 O ( 0.000000, 0.000000, -0.028866) 9 O ( 0.000000, 0.000000, -0.017574) 10 O ( 0.000000, 0.000000, -0.000696) 11 O ( 0.000000, 0.000000, -0.000150) 12 O ( 0.000000, 0.000000, 0.039522) 13 O ( 0.000000, 0.000000, 0.010072) 14 O ( 0.000000, 0.000000, -0.005210) 15 O ( 0.000000, 0.000000, 0.023664) 16 O ( 0.000000, 0.000000, -0.013208) 17 O ( 0.000000, 0.000000, -0.013107) 18 O ( 0.000000, 0.000000, -0.008019) 19 O ( 0.000000, 0.000000, -0.000965) 20 O ( 0.000000, 0.000000, -0.000874) 21 O ( 0.000000, 0.000000, -0.001066) 22 O ( 0.000000, 0.000000, 0.047118) 23 O ( 0.000000, 0.000000, -0.010301) 24 O ( 0.000000, 0.000000, -0.000694) 25 O ( 0.000000, 0.000000, -0.000077) 26 O ( 0.000000, 0.000000, 0.228284) 27 O ( 0.000000, 0.000000, 0.042775) 28 O ( 0.000000, 0.000000, 0.046430) 29 O ( 0.000000, 0.000000, -0.006176) 30 O ( 0.000000, 0.000000, 0.021813) 31 O ( 0.000000, 0.000000, -0.013090) 32 O ( 0.000000, 0.000000, -0.013110) 33 O ( 0.000000, 0.000000, -0.006535) 34 O ( 0.000000, 0.000000, 0.000118) 35 O ( 0.000000, 0.000000, -0.000673) 36 O ( 0.000000, 0.000000, -0.000939) 37 O ( 0.000000, 0.000000, 0.014468) 38 O ( 0.000000, 0.000000, 0.042181) 39 O ( 0.000000, 0.000000, 0.000572) 40 O ( 0.000000, 0.000000, 0.001446) 41 O ( 0.000000, 0.000000, 0.027285) 42 O ( 0.000000, 0.000000, 0.030228) 43 O ( 0.000000, 0.000000, 0.026638) 44 O ( 0.000000, 0.000000, 0.140868) 45 O ( 0.000000, 0.000000, 0.137323) 46 O ( 0.000000, 0.000000, 0.139416) 47 Ru ( 0.000000, 0.000000, -0.182010) 48 Ru ( 0.000000, 0.000000, 0.574722) 49 Ru ( 0.000000, 0.000000, -0.060731) 50 Ru ( 0.000000, 0.000000, 0.060324) 51 Ru ( 0.000000, 0.000000, -0.010636) 52 Ru ( 0.000000, 0.000000, -0.064602) 53 Ru ( 0.000000, 0.000000, 0.005099) 54 Ru ( 0.000000, 0.000000, 0.715662) 55 Ru ( 0.000000, 0.000000, -0.198814) 56 Ru ( 0.000000, 0.000000, 0.561686) 57 Ru ( 0.000000, 0.000000, -0.076994) 58 Ru ( 0.000000, 0.000000, 0.044033) 59 Ru ( 0.000000, 0.000000, -0.184517) 60 Ru ( 0.000000, 0.000000, -0.088661) 61 Ru ( 0.000000, 0.000000, -0.021221) 62 Ru ( 0.000000, 0.000000, -0.208528) 63 Ru ( 0.000000, 0.000000, 0.579473) 64 Ru ( 0.000000, 0.000000, -0.064075) 65 Ru ( 0.000000, 0.000000, 0.008741) 66 Ru ( 0.000000, 0.000000, 0.050659) 67 Ru ( 0.000000, 0.000000, -0.196136) 68 Ru ( 0.000000, 0.000000, -0.313321) 69 O ( 0.000000, 0.000000, -0.030789) 70 O ( 0.000000, 0.000000, -0.008967) 71 Ni ( 0.000000, 0.000000, 1.055680) 72 Ni ( 0.000000, 0.000000, 0.944660) 73 O ( 0.000000, 0.000000, 0.009119) 74 O ( 0.000000, 0.000000, -0.004423) 75 H ( 0.000000, 0.000000, 0.000066) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.853568 Potential: -563.586638 External: +0.000000 XC: -396.196912 Entropy (-ST): -1.566185 Local: +24.742811 -------------------------- Free energy: -532.753357 Extrapolated: -531.970264 Dipole-layer corrected work functions: 5.650182, 5.846679 eV Spin contamination: 2.201276 electrons Fermi level: -5.74843 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94274 0.29156 -5.70805 0.13347 0 344 -5.86963 0.25689 -5.69325 0.12182 0 345 -5.83481 0.23448 -5.62127 0.07299 0 346 -5.79778 0.20698 -5.61839 0.07136 1 343 -5.92627 0.28516 -5.75958 0.17594 1 344 -5.89387 0.27022 -5.68065 0.11225 1 345 -5.86007 0.25111 -5.61955 0.07202 1 346 -5.82992 0.23105 -5.54385 0.03816 No gap Forces in eV/Ang: 0 O -0.00113 -0.01916 -0.31196 1 O 0.00008 -0.00449 0.45373 2 O -0.46723 -0.00245 -0.66810 3 O 0.46730 -0.00196 -0.66762 4 O 0.00642 -0.00081 0.00795 5 O -0.00893 0.01817 0.21477 6 O -0.01165 0.00684 -0.05392 7 O 0.00919 0.00423 -0.06473 8 O 0.00383 -0.00169 -0.00124 9 O 0.00891 0.00145 0.00747 10 O -0.00491 -0.00959 0.01122 11 O 0.00472 -0.00974 0.01158 12 O 0.00296 0.00004 -0.00384 13 O -0.00199 -0.00718 -0.00801 14 O 0.00082 0.01735 -0.35676 15 O 0.00286 0.01190 0.43371 16 O -0.46066 -0.00371 -0.66776 17 O 0.46110 -0.00303 -0.66692 18 O 0.00702 -0.00500 0.00274 19 O -0.01299 -0.06298 0.43681 20 O -0.05372 0.00651 -0.03359 21 O 0.05056 0.00966 -0.04708 22 O -0.00854 -0.03182 0.00505 23 O -0.02294 0.00276 0.04712 24 O -0.00412 0.00427 -0.00076 25 O 0.01189 0.00472 -0.00264 26 O -0.00584 0.01883 0.01109 27 O -0.01839 -0.02541 0.01632 28 O 0.02368 -0.00449 0.00089 29 O -0.00417 0.01216 -0.35326 30 O 0.00263 -0.02040 0.41252 31 O -0.47330 0.00596 -0.66829 32 O 0.47412 0.00557 -0.66697 33 O 0.00369 -0.00425 0.00736 34 O -0.01368 0.09173 0.52851 35 O -0.03858 -0.00935 -0.06658 36 O 0.03643 -0.00751 -0.07553 37 O 0.00586 -0.00031 -0.01002 38 O -0.00189 -0.00764 -0.00080 39 O 0.01722 0.00177 0.00371 40 O -0.01256 0.00391 0.00151 41 O 0.01432 0.00972 0.05351 42 O -0.00425 0.02813 0.01567 43 O -0.01669 0.02396 0.00799 44 O 0.00036 -0.00098 1.51018 45 O 0.00024 -0.00134 1.50582 46 O -0.00012 0.00217 1.51344 47 Ru -0.00023 -0.00435 1.64315 48 Ru -0.00139 0.01804 -2.45865 49 Ru 0.00077 0.01580 0.27586 50 Ru 0.00507 0.03293 -0.38351 51 Ru -0.00139 0.00448 0.00766 52 Ru 0.00911 -0.01884 -0.01408 53 Ru -0.00586 -0.01677 -0.00871 54 Ru 0.00595 -0.01013 -0.00884 55 Ru 0.00017 0.00059 1.64824 56 Ru -0.00141 -0.00028 -2.43526 57 Ru -0.01070 -0.04299 0.34575 58 Ru 0.00914 0.04539 -0.33542 59 Ru 0.00292 -0.00400 -0.00070 60 Ru 0.00269 0.01104 0.00069 61 Ru 0.01165 0.02409 -0.00377 62 Ru 0.00009 0.00271 1.65184 63 Ru -0.00226 -0.01604 -2.45941 64 Ru -0.00934 0.07084 0.41724 65 Ru 0.00722 -0.10483 -0.28448 66 Ru 0.00126 -0.00808 -0.02152 67 Ru 0.00106 0.00152 0.01010 68 Ru 0.01051 0.02484 -0.00942 69 O -0.01477 0.00820 0.01280 70 O -0.01901 0.00029 -0.01261 71 Ni 0.00168 -0.02871 0.00707 72 Ni 0.00367 0.00830 -0.00911 73 O 0.00683 -0.00429 -0.00205 74 O -0.05610 0.00817 -0.01462 75 H 0.03451 0.01311 0.01137 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194991 -0.000229 20.158682 ( 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 -0.001071 0.030657 23.372749 ( 0.0000, 0.0000, 0.0000) 9 O 3.188261 0.009323 22.765780 ( 0.0000, 0.0000, 0.0000) 10 O 1.247845 1.540350 21.399713 ( 0.0000, 0.0000, 0.0000) 11 O 5.135157 1.541453 21.400533 ( 0.0000, 0.0000, 0.0000) 12 O -0.011610 0.050760 25.731820 ( 0.0000, 0.0000, 0.0000) 13 O 4.406423 1.611468 24.677650 ( 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 3.191424 3.109910 20.171697 ( 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 0.006251 3.040379 23.327804 ( 0.0000, 0.0000, 0.0000) 23 O 3.190602 3.113879 22.682720 ( 0.0000, 0.0000, 0.0000) 24 O 1.236705 4.664294 21.424098 ( 0.0000, 0.0000, 0.0000) 25 O 5.150206 4.662942 21.422867 ( 0.0000, 0.0000, 0.0000) 26 O -0.005512 3.040869 25.893074 ( 0.0000, 0.0000, 0.0000) 27 O 4.412318 4.664535 24.675360 ( 0.0000, 0.0000, 0.0000) 28 O 1.969371 4.672534 24.703978 ( 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 3.193257 6.226822 20.171777 ( 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 -0.003834 6.297515 23.398527 ( 0.0000, 0.0000, 0.0000) 38 O 3.191302 6.230486 22.568294 ( 0.0000, 0.0000, 0.0000) 39 O 1.229942 7.782999 21.415381 ( 0.0000, 0.0000, 0.0000) 40 O 5.153712 7.782495 21.417763 ( 0.0000, 0.0000, 0.0000) 41 O -0.148140 6.259588 26.012564 ( 0.0000, 0.0000, 0.0000) 42 O 4.407883 7.779243 24.705948 ( 0.0000, 0.0000, 0.0000) 43 O 1.970115 7.767786 24.733480 ( 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 -0.007006 0.000781 21.409280 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189503 1.550026 21.475887 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196311 -0.020854 24.919508 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003120 1.648908 24.709517 ( 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 -0.004792 3.099442 21.421153 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192220 4.643400 21.441286 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193795 3.194520 24.996345 ( 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 -0.005255 6.217633 21.455083 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191924 7.817009 21.452054 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002034 7.802543 24.662527 ( 0.0000, 0.0000, 0.0000) 69 O 3.207756 3.104266 26.674929 ( 0.0000, 0.0000, 0.0000) 70 O 3.212135 0.088649 26.609772 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.190954 6.209051 24.512440 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000590 4.626089 24.663362 ( 0.0000, 0.0000, 2.8000) 73 O 1.982494 1.608153 24.687869 ( 0.0000, 0.0000, 0.0000) 74 O 0.782941 6.291296 27.119621 ( 0.0000, 0.0000, 0.0000) 75 H 0.322762 5.685834 27.738651 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:54:33 -4.02 +inf -531.981605 3 1 +4.0719 iter: 2 09:55:40 -4.16 -3.35 -531.998543 3 1 +4.3895 iter: 3 09:56:47 -4.11 -2.78 -532.026543 3 1 +3.8806 iter: 4 09:57:55 -4.38 -2.79 -531.971331 3 1 +4.0393 iter: 5 09:59:02 -5.12 -3.73 -531.969410 2 1 +4.1143 iter: 6 10:00:08 -5.58 -4.03 -531.969598 2 1 +4.1326 iter: 7 10:01:15 -5.98 -3.97 -531.970088 2 1 +4.1272 iter: 8 10:02:23 -6.39 -4.26 -531.970306 2 1 +4.1269 iter: 9 10:03:30 -6.65 -4.34 -531.970476 2 1 +4.1243 iter: 10 10:04:37 -6.79 -4.51 -531.970822 2 1 +4.1159 iter: 11 10:05:44 -6.84 -4.35 -531.970352 2 1 +4.1234 iter: 12 10:06:51 -7.10 -4.57 -531.970879 2 1 +4.1179 iter: 13 10:08:00 -7.64 -4.69 -531.970600 2 1 +4.1198 Converged after 13 iterations. Dipole moment: (-51.841563, -59.272387, -0.064505) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.118925) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002562) 1 O ( 0.000000, 0.000000, 0.025731) 2 O ( 0.000000, 0.000000, -0.012673) 3 O ( 0.000000, 0.000000, -0.012658) 4 O ( 0.000000, 0.000000, -0.019566) 5 O ( 0.000000, 0.000000, 0.007829) 6 O ( 0.000000, 0.000000, -0.000564) 7 O ( 0.000000, 0.000000, -0.000760) 8 O ( 0.000000, 0.000000, -0.028956) 9 O ( 0.000000, 0.000000, -0.017642) 10 O ( 0.000000, 0.000000, -0.000705) 11 O ( 0.000000, 0.000000, -0.000132) 12 O ( 0.000000, 0.000000, 0.040138) 13 O ( 0.000000, 0.000000, 0.010149) 14 O ( 0.000000, 0.000000, -0.005259) 15 O ( 0.000000, 0.000000, 0.023682) 16 O ( 0.000000, 0.000000, -0.013328) 17 O ( 0.000000, 0.000000, -0.013225) 18 O ( 0.000000, 0.000000, -0.008133) 19 O ( 0.000000, 0.000000, -0.000953) 20 O ( 0.000000, 0.000000, -0.000884) 21 O ( 0.000000, 0.000000, -0.001080) 22 O ( 0.000000, 0.000000, 0.046784) 23 O ( 0.000000, 0.000000, -0.010190) 24 O ( 0.000000, 0.000000, -0.000694) 25 O ( 0.000000, 0.000000, -0.000069) 26 O ( 0.000000, 0.000000, 0.228759) 27 O ( 0.000000, 0.000000, 0.043029) 28 O ( 0.000000, 0.000000, 0.046778) 29 O ( 0.000000, 0.000000, -0.006248) 30 O ( 0.000000, 0.000000, 0.021816) 31 O ( 0.000000, 0.000000, -0.013205) 32 O ( 0.000000, 0.000000, -0.013224) 33 O ( 0.000000, 0.000000, -0.006566) 34 O ( 0.000000, 0.000000, 0.000125) 35 O ( 0.000000, 0.000000, -0.000686) 36 O ( 0.000000, 0.000000, -0.000954) 37 O ( 0.000000, 0.000000, 0.014205) 38 O ( 0.000000, 0.000000, 0.042006) 39 O ( 0.000000, 0.000000, 0.000563) 40 O ( 0.000000, 0.000000, 0.001445) 41 O ( 0.000000, 0.000000, 0.027296) 42 O ( 0.000000, 0.000000, 0.030239) 43 O ( 0.000000, 0.000000, 0.026660) 44 O ( 0.000000, 0.000000, 0.141320) 45 O ( 0.000000, 0.000000, 0.137795) 46 O ( 0.000000, 0.000000, 0.139847) 47 Ru ( 0.000000, 0.000000, -0.183177) 48 Ru ( 0.000000, 0.000000, 0.576050) 49 Ru ( 0.000000, 0.000000, -0.061122) 50 Ru ( 0.000000, 0.000000, 0.060761) 51 Ru ( 0.000000, 0.000000, -0.010792) 52 Ru ( 0.000000, 0.000000, -0.064606) 53 Ru ( 0.000000, 0.000000, 0.005216) 54 Ru ( 0.000000, 0.000000, 0.720079) 55 Ru ( 0.000000, 0.000000, -0.200051) 56 Ru ( 0.000000, 0.000000, 0.562897) 57 Ru ( 0.000000, 0.000000, -0.077277) 58 Ru ( 0.000000, 0.000000, 0.044228) 59 Ru ( 0.000000, 0.000000, -0.186141) 60 Ru ( 0.000000, 0.000000, -0.089587) 61 Ru ( 0.000000, 0.000000, -0.021177) 62 Ru ( 0.000000, 0.000000, -0.209871) 63 Ru ( 0.000000, 0.000000, 0.580629) 64 Ru ( 0.000000, 0.000000, -0.064374) 65 Ru ( 0.000000, 0.000000, 0.008667) 66 Ru ( 0.000000, 0.000000, 0.051048) 67 Ru ( 0.000000, 0.000000, -0.196856) 68 Ru ( 0.000000, 0.000000, -0.315432) 69 O ( 0.000000, 0.000000, -0.031085) 70 O ( 0.000000, 0.000000, -0.008937) 71 Ni ( 0.000000, 0.000000, 1.058485) 72 Ni ( 0.000000, 0.000000, 0.942113) 73 O ( 0.000000, 0.000000, 0.009220) 74 O ( 0.000000, 0.000000, -0.004508) 75 H ( 0.000000, 0.000000, 0.000067) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.957666 Potential: -563.660631 External: +0.000000 XC: -396.228400 Entropy (-ST): -1.565919 Local: +24.743723 -------------------------- Free energy: -532.753560 Extrapolated: -531.970600 Dipole-layer corrected work functions: 5.650110, 5.845814 eV Spin contamination: 2.213939 electrons Fermi level: -5.74796 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94213 0.29151 -5.70778 0.13363 0 344 -5.86916 0.25688 -5.69271 0.12176 0 345 -5.83444 0.23456 -5.62070 0.07294 0 346 -5.79703 0.20676 -5.61795 0.07138 1 343 -5.92577 0.28515 -5.75923 0.17604 1 344 -5.89323 0.27014 -5.68039 0.11241 1 345 -5.85835 0.25033 -5.61897 0.07196 1 346 -5.82935 0.23098 -5.54302 0.03804 No gap Forces in eV/Ang: 0 O -0.00110 -0.01893 -0.31290 1 O 0.00002 -0.00483 0.45347 2 O -0.46741 -0.00244 -0.66799 3 O 0.46749 -0.00195 -0.66750 4 O 0.00369 -0.00170 0.00388 5 O -0.00867 0.01986 0.21863 6 O -0.01155 0.00695 -0.05276 7 O 0.00902 0.00435 -0.06331 8 O 0.00269 -0.00227 0.00109 9 O 0.00518 -0.00134 0.00507 10 O -0.00109 -0.00462 0.00530 11 O 0.00135 -0.00443 0.00706 12 O 0.00125 0.00244 -0.00073 13 O -0.00416 -0.00369 -0.00131 14 O 0.00072 0.01772 -0.35713 15 O 0.00281 0.01176 0.43362 16 O -0.46077 -0.00370 -0.66771 17 O 0.46125 -0.00303 -0.66689 18 O 0.00503 -0.00586 0.00908 19 O -0.01334 -0.06530 0.43743 20 O -0.05400 0.00635 -0.03264 21 O 0.05086 0.00943 -0.04651 22 O -0.00405 -0.01515 0.00376 23 O -0.01159 -0.00155 0.02766 24 O -0.00102 0.00212 0.00023 25 O 0.00677 0.00149 -0.00078 26 O -0.00207 0.00968 0.00434 27 O -0.00951 -0.01063 0.00992 28 O 0.01425 0.00167 -0.00136 29 O -0.00423 0.01238 -0.35363 30 O 0.00263 -0.02001 0.41209 31 O -0.47353 0.00595 -0.66815 32 O 0.47435 0.00557 -0.66682 33 O 0.00239 -0.00239 0.00470 34 O -0.01357 0.09700 0.52714 35 O -0.03911 -0.00914 -0.06493 36 O 0.03685 -0.00721 -0.07354 37 O 0.00385 -0.00074 -0.00290 38 O -0.00088 -0.00655 0.00501 39 O 0.00976 0.00171 -0.00022 40 O -0.00491 0.00265 0.00064 41 O 0.00985 0.00347 0.03601 42 O 0.00028 0.01612 0.01089 43 O -0.01227 0.01611 0.00270 44 O 0.00035 -0.00095 1.51066 45 O 0.00025 -0.00143 1.50645 46 O -0.00010 0.00219 1.51413 47 Ru -0.00024 -0.00446 1.64327 48 Ru -0.00138 0.01758 -2.45876 49 Ru 0.00066 0.01690 0.28029 50 Ru 0.00542 0.03219 -0.38322 51 Ru 0.00177 -0.00131 0.00267 52 Ru 0.00658 -0.00792 -0.01112 53 Ru -0.00219 -0.01118 -0.00052 54 Ru 0.00249 -0.00639 -0.00377 55 Ru 0.00015 0.00057 1.64822 56 Ru -0.00148 -0.00000 -2.43533 57 Ru -0.01043 -0.04289 0.34962 58 Ru 0.00943 0.04499 -0.33809 59 Ru 0.00248 -0.00432 0.00187 60 Ru 0.00189 0.00223 -0.00061 61 Ru 0.00595 0.01140 0.00687 62 Ru 0.00006 0.00288 1.65185 63 Ru -0.00224 -0.01585 -2.45939 64 Ru -0.00943 0.07030 0.42068 65 Ru 0.00760 -0.10434 -0.28476 66 Ru 0.00209 -0.00460 -0.01424 67 Ru 0.00192 -0.00400 0.00665 68 Ru 0.00552 0.01265 -0.00535 69 O -0.01170 0.00156 0.00675 70 O -0.01398 0.00445 -0.01017 71 Ni 0.00010 -0.01458 0.00822 72 Ni 0.00123 0.00532 -0.00425 73 O 0.00560 -0.00346 0.00044 74 O -0.02045 0.05297 -0.03766 75 H 0.01197 -0.01029 0.02883 System changes: positions Initializing position-dependent things. Density initialized from wave functions HO ORu O O O ONi O NiO O ORu Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195085 -0.000196 20.158883 ( 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 -0.000975 0.030317 23.372628 ( 0.0000, 0.0000, 0.0000) 9 O 3.188512 0.009280 22.765966 ( 0.0000, 0.0000, 0.0000) 10 O 1.247712 1.540361 21.400072 ( 0.0000, 0.0000, 0.0000) 11 O 5.135253 1.541494 21.401007 ( 0.0000, 0.0000, 0.0000) 12 O -0.011469 0.050733 25.731934 ( 0.0000, 0.0000, 0.0000) 13 O 4.406609 1.611271 24.677513 ( 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 3.191604 3.109694 20.171995 ( 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 0.006044 3.039820 23.327917 ( 0.0000, 0.0000, 0.0000) 23 O 3.190158 3.113876 22.683664 ( 0.0000, 0.0000, 0.0000) 24 O 1.236696 4.664439 21.424067 ( 0.0000, 0.0000, 0.0000) 25 O 5.150360 4.663080 21.422791 ( 0.0000, 0.0000, 0.0000) 26 O -0.005566 3.041414 25.892798 ( 0.0000, 0.0000, 0.0000) 27 O 4.412283 4.663908 24.675862 ( 0.0000, 0.0000, 0.0000) 28 O 1.969747 4.672318 24.703924 ( 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 3.193334 6.226767 20.172003 ( 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 -0.003700 6.297544 23.398273 ( 0.0000, 0.0000, 0.0000) 38 O 3.191254 6.230375 22.568570 ( 0.0000, 0.0000, 0.0000) 39 O 1.230267 7.783088 21.415543 ( 0.0000, 0.0000, 0.0000) 40 O 5.153426 7.782632 21.417848 ( 0.0000, 0.0000, 0.0000) 41 O -0.148638 6.259449 26.012789 ( 0.0000, 0.0000, 0.0000) 42 O 4.407796 7.779800 24.706442 ( 0.0000, 0.0000, 0.0000) 43 O 1.969865 7.768332 24.733613 ( 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 -0.006999 0.000723 21.409361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189631 1.549951 21.475933 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196271 -0.020749 24.919257 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002964 1.648917 24.709768 ( 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 -0.004709 3.099420 21.421143 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192307 4.643244 21.441471 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193934 3.194300 24.996476 ( 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 -0.005222 6.217789 21.454717 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191922 7.816925 21.452291 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001994 7.802580 24.662382 ( 0.0000, 0.0000, 0.0000) 69 O 3.207375 3.104288 26.674945 ( 0.0000, 0.0000, 0.0000) 70 O 3.211621 0.088516 26.609343 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.191120 6.208653 24.512544 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000760 4.626608 24.662701 ( 0.0000, 0.0000, 2.8000) 73 O 1.982512 1.607963 24.687845 ( 0.0000, 0.0000, 0.0000) 74 O 0.781997 6.291854 27.119213 ( 0.0000, 0.0000, 0.0000) 75 H 0.323189 5.685634 27.739535 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:10:18 -4.64 +inf -531.973616 3 1 +4.1323 iter: 2 10:11:25 -4.92 -3.61 -531.987437 3 1 +3.9894 iter: 3 10:12:32 -4.85 -3.08 -531.968440 2 1 +4.2111 iter: 4 10:13:38 -5.10 -3.19 -531.971456 3 1 +4.1364 iter: 5 10:14:45 -6.01 -4.34 -531.970819 2 1 +4.1291 iter: 6 10:15:52 -6.49 -4.35 -531.970657 2 1 +4.1270 iter: 7 10:16:57 -6.68 -4.44 -531.971034 2 1 +4.1205 iter: 8 10:18:03 -6.90 -4.62 -531.971041 2 1 +4.1199 iter: 9 10:19:10 -7.34 -4.72 -531.970892 2 1 +4.1197 iter: 10 10:20:16 -7.33 -4.66 -531.970989 2 1 +4.1198 iter: 11 10:21:23 -7.50 -4.98 -531.970799 2 1 +4.1232 Converged after 11 iterations. Dipole moment: (-51.844081, -59.243863, -0.063541) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.120485) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002580) 1 O ( 0.000000, 0.000000, 0.025725) 2 O ( 0.000000, 0.000000, -0.012752) 3 O ( 0.000000, 0.000000, -0.012737) 4 O ( 0.000000, 0.000000, -0.019538) 5 O ( 0.000000, 0.000000, 0.007844) 6 O ( 0.000000, 0.000000, -0.000573) 7 O ( 0.000000, 0.000000, -0.000771) 8 O ( 0.000000, 0.000000, -0.029002) 9 O ( 0.000000, 0.000000, -0.017668) 10 O ( 0.000000, 0.000000, -0.000714) 11 O ( 0.000000, 0.000000, -0.000125) 12 O ( 0.000000, 0.000000, 0.040513) 13 O ( 0.000000, 0.000000, 0.010215) 14 O ( 0.000000, 0.000000, -0.005287) 15 O ( 0.000000, 0.000000, 0.023680) 16 O ( 0.000000, 0.000000, -0.013413) 17 O ( 0.000000, 0.000000, -0.013309) 18 O ( 0.000000, 0.000000, -0.008188) 19 O ( 0.000000, 0.000000, -0.000959) 20 O ( 0.000000, 0.000000, -0.000892) 21 O ( 0.000000, 0.000000, -0.001088) 22 O ( 0.000000, 0.000000, 0.046646) 23 O ( 0.000000, 0.000000, -0.010145) 24 O ( 0.000000, 0.000000, -0.000693) 25 O ( 0.000000, 0.000000, -0.000063) 26 O ( 0.000000, 0.000000, 0.229209) 27 O ( 0.000000, 0.000000, 0.043189) 28 O ( 0.000000, 0.000000, 0.046987) 29 O ( 0.000000, 0.000000, -0.006287) 30 O ( 0.000000, 0.000000, 0.021805) 31 O ( 0.000000, 0.000000, -0.013287) 32 O ( 0.000000, 0.000000, -0.013307) 33 O ( 0.000000, 0.000000, -0.006593) 34 O ( 0.000000, 0.000000, 0.000137) 35 O ( 0.000000, 0.000000, -0.000695) 36 O ( 0.000000, 0.000000, -0.000963) 37 O ( 0.000000, 0.000000, 0.014077) 38 O ( 0.000000, 0.000000, 0.041964) 39 O ( 0.000000, 0.000000, 0.000558) 40 O ( 0.000000, 0.000000, 0.001444) 41 O ( 0.000000, 0.000000, 0.027522) 42 O ( 0.000000, 0.000000, 0.030226) 43 O ( 0.000000, 0.000000, 0.026638) 44 O ( 0.000000, 0.000000, 0.141632) 45 O ( 0.000000, 0.000000, 0.138121) 46 O ( 0.000000, 0.000000, 0.140144) 47 Ru ( 0.000000, 0.000000, -0.184344) 48 Ru ( 0.000000, 0.000000, 0.577339) 49 Ru ( 0.000000, 0.000000, -0.061474) 50 Ru ( 0.000000, 0.000000, 0.061151) 51 Ru ( 0.000000, 0.000000, -0.010892) 52 Ru ( 0.000000, 0.000000, -0.064499) 53 Ru ( 0.000000, 0.000000, 0.005255) 54 Ru ( 0.000000, 0.000000, 0.723171) 55 Ru ( 0.000000, 0.000000, -0.201296) 56 Ru ( 0.000000, 0.000000, 0.564039) 57 Ru ( 0.000000, 0.000000, -0.077530) 58 Ru ( 0.000000, 0.000000, 0.044424) 59 Ru ( 0.000000, 0.000000, -0.187215) 60 Ru ( 0.000000, 0.000000, -0.090202) 61 Ru ( 0.000000, 0.000000, -0.021074) 62 Ru ( 0.000000, 0.000000, -0.211185) 63 Ru ( 0.000000, 0.000000, 0.581764) 64 Ru ( 0.000000, 0.000000, -0.064594) 65 Ru ( 0.000000, 0.000000, 0.008612) 66 Ru ( 0.000000, 0.000000, 0.051491) 67 Ru ( 0.000000, 0.000000, -0.197045) 68 Ru ( 0.000000, 0.000000, -0.316902) 69 O ( 0.000000, 0.000000, -0.031163) 70 O ( 0.000000, 0.000000, -0.008907) 71 Ni ( 0.000000, 0.000000, 1.060201) 72 Ni ( 0.000000, 0.000000, 0.940626) 73 O ( 0.000000, 0.000000, 0.009309) 74 O ( 0.000000, 0.000000, -0.004424) 75 H ( 0.000000, 0.000000, 0.000066) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +403.983236 Potential: -563.678527 External: +0.000000 XC: -396.236186 Entropy (-ST): -1.565848 Local: +24.743602 -------------------------- Free energy: -532.753723 Extrapolated: -531.970799 Dipole-layer corrected work functions: 5.650555, 5.843332 eV Spin contamination: 2.222201 electrons Fermi level: -5.74694 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.94102 0.29148 -5.70671 0.13358 0 344 -5.86827 0.25696 -5.69162 0.12170 0 345 -5.83397 0.23493 -5.61912 0.07262 0 346 -5.79644 0.20709 -5.61671 0.07126 1 343 -5.92489 0.28521 -5.75812 0.17597 1 344 -5.89212 0.27009 -5.67940 0.11243 1 345 -5.85749 0.25043 -5.61736 0.07162 1 346 -5.82851 0.23110 -5.54190 0.03800 No gap Forces in eV/Ang: 0 O -0.00105 -0.01882 -0.31259 1 O -0.00002 -0.00491 0.45429 2 O -0.46776 -0.00222 -0.66824 3 O 0.46784 -0.00174 -0.66775 4 O 0.00336 -0.00139 0.00104 5 O -0.00866 0.01985 0.21994 6 O -0.01171 0.00698 -0.05324 7 O 0.00922 0.00450 -0.06350 8 O 0.00287 -0.00064 0.00295 9 O 0.00256 -0.00070 0.00287 10 O 0.00216 -0.00523 0.00144 11 O 0.00098 -0.00534 0.00322 12 O -0.00076 0.00353 -0.00144 13 O -0.00640 0.00045 0.00311 14 O 0.00073 0.01807 -0.35720 15 O 0.00274 0.01208 0.43438 16 O -0.46117 -0.00370 -0.66793 17 O 0.46164 -0.00304 -0.66714 18 O 0.00382 -0.00482 0.00364 19 O -0.01289 -0.06487 0.43772 20 O -0.05432 0.00629 -0.03277 21 O 0.05118 0.00923 -0.04616 22 O -0.00115 -0.00692 0.00307 23 O -0.00420 -0.00249 0.00820 24 O 0.00008 -0.00012 0.00028 25 O 0.00492 -0.00057 0.00045 26 O -0.00052 0.00585 0.00762 27 O -0.00566 -0.00089 0.00653 28 O 0.00741 0.00432 0.00083 29 O -0.00416 0.01220 -0.35386 30 O 0.00262 -0.02017 0.41277 31 O -0.47385 0.00575 -0.66840 32 O 0.47465 0.00536 -0.66709 33 O 0.00242 -0.00308 0.00332 34 O -0.01353 0.09760 0.52629 35 O -0.03940 -0.00926 -0.06515 36 O 0.03720 -0.00732 -0.07351 37 O 0.00243 0.00111 0.00052 38 O 0.00016 -0.00729 0.00434 39 O 0.00653 0.00025 -0.00323 40 O -0.00017 0.00010 0.00019 41 O 0.00492 0.00648 0.03707 42 O 0.00548 0.00680 0.00711 43 O -0.00950 0.01043 0.00026 44 O 0.00035 -0.00086 1.51048 45 O 0.00025 -0.00117 1.50636 46 O -0.00011 0.00190 1.51411 47 Ru -0.00023 -0.00446 1.64318 48 Ru -0.00134 0.01789 -2.45989 49 Ru 0.00072 0.01690 0.28038 50 Ru 0.00533 0.03184 -0.38364 51 Ru 0.00151 -0.00011 0.00392 52 Ru 0.00316 -0.00630 -0.00475 53 Ru -0.00303 -0.01290 -0.00534 54 Ru 0.00171 -0.00956 -0.01208 55 Ru 0.00014 0.00095 1.64824 56 Ru -0.00145 0.00007 -2.43670 57 Ru -0.01022 -0.04293 0.35029 58 Ru 0.00937 0.04430 -0.33867 59 Ru 0.00128 -0.00336 0.00374 60 Ru 0.00039 0.00798 0.00373 61 Ru 0.00501 0.01229 -0.00612 62 Ru 0.00006 0.00251 1.65191 63 Ru -0.00218 -0.01624 -2.46046 64 Ru -0.00938 0.06977 0.42150 65 Ru 0.00751 -0.10387 -0.28604 66 Ru 0.00216 -0.00662 -0.01196 67 Ru 0.00264 -0.00455 0.00538 68 Ru 0.00355 0.01999 -0.00733 69 O -0.01149 0.00186 0.01727 70 O -0.01183 0.01072 0.00039 71 Ni -0.00144 -0.00737 0.00873 72 Ni 0.00031 -0.00301 0.00399 73 O 0.00480 0.00023 0.00227 74 O -0.01638 0.03947 -0.00518 75 H 0.02455 0.00756 0.00842 Writing to Ni-BC2-OOH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.596 7.596 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 238.800 238.800 0.6% | Hamiltonian: 11.774 0.009 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.012 0.012 0.0% | Communicate: 4.909 4.909 0.0% | Hartree integrate/restrict: 0.093 0.093 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.336 1.150 0.0% | Communicate bwd 0: 0.398 0.398 0.0% | Communicate bwd 1: 0.478 0.478 0.0% | Communicate fwd 0: 0.347 0.347 0.0% | Communicate fwd 1: 0.567 0.567 0.0% | fft: 0.183 0.183 0.0% | fft2: 0.213 0.213 0.0% | XC 3D grid: 3.392 3.392 0.0% | vbar: 0.012 0.012 0.0% | LCAO initialization: 49.676 5.670 0.0% | LCAO eigensolver: 26.870 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.866 7.866 0.0% | Orbital Layouts: 18.925 18.925 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 15.047 15.047 0.0% | Set positions (LCAO WFS): 2.089 1.445 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.352 0.352 0.0% | mktci: 0.287 0.287 0.0% | Redistribute: 0.026 0.026 0.0% | SCF-cycle: 36810.251 1.490 0.0% | Davidson: 36259.445 6761.903 17.8% |------| Apply hamiltonian: 975.132 975.132 2.6% || Subspace diag: 5275.868 0.357 0.0% | calc_h_matrix: 1896.792 1276.301 3.4% || Apply hamiltonian: 620.491 620.491 1.6% || diagonalize: 524.199 524.199 1.4% || rotate_psi: 2854.520 2854.520 7.5% |--| calc. matrices: 14195.441 10164.427 26.7% |----------| Apply hamiltonian: 4031.014 4031.014 10.6% |---| diagonalize: 3326.683 3326.683 8.7% |--| rotate_psi: 5724.418 5724.418 15.0% |-----| Density: 80.478 0.021 0.0% | Atomic density matrices: 8.646 8.646 0.0% | Mix: 5.528 5.528 0.0% | Multipole moments: 0.526 0.526 0.0% | Pseudo density: 65.757 65.734 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 343.671 0.280 0.0% | Atomic: 0.307 0.302 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.355 0.355 0.0% | Communicate: 143.765 143.765 0.4% | Hartree integrate/restrict: 2.578 2.578 0.0% | Poisson: 95.980 34.041 0.1% | Communicate bwd 0: 11.856 11.856 0.0% | Communicate bwd 1: 13.976 13.976 0.0% | Communicate fwd 0: 10.139 10.139 0.0% | Communicate fwd 1: 14.780 14.780 0.0% | fft: 5.344 5.344 0.0% | fft2: 5.844 5.844 0.0% | XC 3D grid: 100.048 100.048 0.3% | vbar: 0.358 0.358 0.0% | Orthonormalize: 125.167 0.014 0.0% | calc_s_matrix: 20.770 20.770 0.1% | inverse-cholesky: 57.213 57.213 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 47.166 47.166 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 930.025 930.025 2.4% || ------------------------------------------------------------------- Total: 38048.150 100.0% Memory usage: 533.43 MiB Date: Sat Jun 11 10:21:37 2022