___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node491.cluster Date: Mon Jun 6 08:09:59 2022 Arch: x86_64 Pid: 30330 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: -2900561.995552 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: 83.88 MiB Calculator: 237.59 MiB Density: 6.69 MiB Arrays: 2.10 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.83 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 229.08 MiB Arrays psit_nG: 149.77 MiB Eigensolver: 78.21 MiB Projections: 0.54 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: 77 Number of atomic orbitals: 1373 Number of bands in calculation: 426 Bands to converge: occupied states only Number of valence electrons: 697 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 426 bands from LCAO basis set H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O Ou Ru O O Ru O Ru ORu OO O O O Ru Ru OO OOu O O Ru Ru 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 3.202569 -0.004062 20.168412 ( 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 0.032284 0.060113 23.318443 ( 0.0000, 0.0000, 0.0000) 9 O 3.209013 0.018700 22.705282 ( 0.0000, 0.0000, 0.0000) 10 O 1.258713 1.551751 21.384392 ( 0.0000, 0.0000, 0.0000) 11 O 5.155621 1.550593 21.398223 ( 0.0000, 0.0000, 0.0000) 12 O 0.031947 0.062426 25.779026 ( 0.0000, 0.0000, 0.0000) 13 O 4.451042 1.553725 24.668094 ( 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 3.203229 3.109966 20.167965 ( 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 0.031005 3.041996 23.318987 ( 0.0000, 0.0000, 0.0000) 23 O 3.209061 3.086215 22.706195 ( 0.0000, 0.0000, 0.0000) 24 O 1.255044 4.661244 21.417202 ( 0.0000, 0.0000, 0.0000) 25 O 5.156298 4.657421 21.420668 ( 0.0000, 0.0000, 0.0000) 26 O 0.033755 3.042637 25.780137 ( 0.0000, 0.0000, 0.0000) 27 O 4.455356 4.638046 24.537146 ( 0.0000, 0.0000, 0.0000) 28 O 1.998253 4.667805 24.585802 ( 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 3.206350 6.215722 20.178241 ( 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 0.014318 6.214919 23.368825 ( 0.0000, 0.0000, 0.0000) 38 O 3.209819 6.215144 22.681687 ( 0.0000, 0.0000, 0.0000) 39 O 1.255420 7.764682 21.417160 ( 0.0000, 0.0000, 0.0000) 40 O 5.156501 7.770003 21.420531 ( 0.0000, 0.0000, 0.0000) 41 O -0.132710 6.214342 25.835516 ( 0.0000, 0.0000, 0.0000) 42 O 4.455439 7.793283 24.540369 ( 0.0000, 0.0000, 0.0000) 43 O 1.999620 7.763995 24.586305 ( 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 0.009421 -0.010384 21.423112 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204547 1.552941 21.449514 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.235172 -0.029423 24.858421 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035892 1.552506 24.684232 ( 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 0.008945 3.112420 21.423114 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208124 4.655011 21.447436 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234861 3.136965 24.858943 ( 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 0.009485 6.213984 21.490284 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208263 7.775705 21.447081 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226575 6.216446 24.819982 ( 0.0000, 0.0000, 0.0000) 69 O 3.347201 6.200981 26.514174 ( 0.0000, 0.0000, 0.0000) 70 O 3.233903 3.155882 26.552668 ( 0.0000, 0.0000, 0.0000) 71 O 3.234313 -0.046239 26.552208 ( 0.0000, 0.0000, 0.0000) 72 O 2.013157 1.553281 24.669735 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.033290 7.824997 24.588101 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.032810 4.605369 24.589292 ( 0.0000, 0.0000, 2.8000) 75 O 0.441032 6.213449 27.126158 ( 0.0000, 0.0000, 0.0000) 76 H -0.361271 6.207541 27.693554 ( 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 08:12:07 +0.46 +inf -683.153252 3 1 +0.0462 iter: 2 08:13:08 +0.58 -1.06 -1320.726448 35 1 +0.0052 iter: 3 08:14:09 -0.05 -0.81 -637.018652 39 1 +1.6064 iter: 4 08:15:10 -0.70 -1.15 -577.186236 37 1 +0.6429 iter: 5 08:16:10 -0.18 -1.25 -689.883041 35 1 +3.2191 iter: 6 08:17:11 -0.65 -1.10 -570.108237 31 1 +0.2713 iter: 7 08:18:12 -1.19 -1.28 -560.183103 37 1 +1.0494 iter: 8 08:19:13 -1.19 -1.35 -546.877224 34 1 +2.3581 iter: 9 08:20:14 -1.37 -1.43 -543.287713 37 1 +1.6743 iter: 10 08:21:15 -1.56 -1.47 -542.292221 35 1 +1.4946 iter: 11 08:22:16 -1.59 -1.50 -560.381425 4 1 +4.9531 iter: 12 08:23:17 -1.50 -1.37 -544.872850 3 1 +1.6350 iter: 13 08:24:18 -2.06 -1.44 -538.866856 36 1 +1.6297 iter: 14 08:25:18 -2.12 -1.58 -539.232844 2 1 +1.5351 iter: 15 08:26:19 -2.05 -1.62 -543.740359 3 1 +1.4407 iter: 16 08:27:20 -2.04 -1.54 -540.803843 34 1 +1.9448 iter: 17 08:28:21 -1.79 -1.62 -543.204501 34 1 +1.9659 iter: 18 08:29:21 -2.33 -1.71 -538.836748 3 1 +1.3661 iter: 19 08:30:22 -2.62 -1.81 -538.499770 4 1 +1.4540 iter: 20 08:31:24 -2.36 -1.83 -540.091468 3 1 +1.5791 iter: 21 08:32:25 -2.67 -1.72 -536.930376 3 1 +1.7998 iter: 22 08:33:26 -2.64 -2.05 -536.709081 4 1 +1.7173 iter: 23 08:34:27 -2.71 -2.23 -536.774460 2 1 +1.6704 iter: 24 08:35:28 -2.95 -2.31 -536.738853 3 1 +1.6531 iter: 25 08:36:29 -3.38 -2.42 -536.905926 3 1 +1.6164 iter: 26 08:37:30 -4.16 -2.35 -536.827560 3 1 +1.6490 iter: 27 08:38:31 -4.30 -2.40 -536.748866 3 1 +1.6759 iter: 28 08:39:32 -3.59 -2.48 -536.704059 3 1 +1.6795 iter: 29 08:40:34 -3.59 -2.52 -536.898332 3 1 +1.6100 iter: 30 08:41:35 -3.67 -2.38 -536.722905 3 1 +1.6326 iter: 31 08:42:35 -3.85 -2.70 -536.717426 3 1 +1.6285 iter: 32 08:43:36 -3.91 -2.72 -536.669590 3 1 +1.6469 iter: 33 08:44:37 -4.23 -2.87 -536.692015 3 1 +1.6144 iter: 34 08:45:38 -4.68 -3.00 -536.671149 3 1 +1.6275 iter: 35 08:46:39 -4.81 -3.18 -536.675735 3 1 +1.6194 iter: 36 08:47:40 -4.79 -3.20 -536.683386 3 1 +1.5986 iter: 37 08:48:41 -5.04 -3.33 -536.678580 2 1 +1.6042 iter: 38 08:49:42 -5.28 -3.29 -536.681115 2 1 +1.5909 iter: 39 08:50:43 -5.53 -3.71 -536.684588 3 1 +1.5842 iter: 40 08:51:45 -5.88 -3.79 -536.683397 3 1 +1.5829 iter: 41 08:52:46 -6.03 -3.86 -536.685143 2 1 +1.5796 iter: 42 08:53:47 -6.26 -3.93 -536.685352 2 1 +1.5782 iter: 43 08:54:48 -6.23 -3.98 -536.685292 2 1 +1.5752 iter: 44 08:55:49 -6.28 -4.05 -536.687030 2 1 +1.5711 iter: 45 08:56:49 -6.24 -4.00 -536.685979 2 1 +1.5709 iter: 46 08:57:50 -6.23 -3.94 -536.687145 2 1 +1.5657 iter: 47 08:58:51 -6.31 -4.28 -536.688127 2 1 +1.5621 iter: 48 08:59:52 -6.43 -4.24 -536.687638 2 1 +1.5611 iter: 49 09:00:53 -6.46 -4.16 -536.688745 2 1 +1.5563 iter: 50 09:01:55 -6.35 -4.39 -536.689138 2 1 +1.5528 iter: 51 09:02:56 -6.32 -4.41 -536.689805 2 1 +1.5488 iter: 52 09:03:57 -6.37 -4.54 -536.690378 2 1 +1.5443 iter: 53 09:04:58 -6.48 -4.49 -536.690458 2 1 +1.5434 iter: 54 09:05:59 -6.65 -4.62 -536.690111 2 1 +1.5433 iter: 55 09:07:05 -6.78 -4.56 -536.691007 2 1 +1.5392 iter: 56 09:08:05 -6.66 -4.60 -536.691318 2 1 +1.5359 iter: 57 09:09:06 -6.60 -4.65 -536.691616 2 1 +1.5317 iter: 58 09:10:07 -6.41 -4.86 -536.692150 2 1 +1.5265 iter: 59 09:11:08 -6.53 -4.61 -536.692203 2 1 +1.5239 iter: 60 09:12:09 -6.62 -4.88 -536.692373 2 1 +1.5206 iter: 61 09:13:09 -6.84 -4.98 -536.692590 2 1 +1.5185 iter: 62 09:14:10 -6.97 -4.84 -536.692642 2 1 +1.5165 iter: 63 09:15:11 -7.18 -4.94 -536.692671 2 1 +1.5147 iter: 64 09:16:12 -7.48 -5.00 -536.692643 2 1 +1.5142 Converged after 64 iterations. Dipole moment: (-64.876545, -52.255881, -0.154881) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.528025) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000310) 1 O ( 0.000000, 0.000000, -0.000418) 2 O ( 0.000000, 0.000000, -0.000425) 3 O ( 0.000000, 0.000000, -0.000422) 4 O ( 0.000000, 0.000000, 0.002405) 5 O ( 0.000000, 0.000000, 0.000360) 6 O ( 0.000000, 0.000000, -0.000066) 7 O ( 0.000000, 0.000000, -0.000109) 8 O ( 0.000000, 0.000000, 0.018564) 9 O ( 0.000000, 0.000000, -0.004457) 10 O ( 0.000000, 0.000000, 0.002441) 11 O ( 0.000000, 0.000000, 0.001851) 12 O ( 0.000000, 0.000000, 0.013059) 13 O ( 0.000000, 0.000000, -0.005878) 14 O ( 0.000000, 0.000000, 0.000289) 15 O ( 0.000000, 0.000000, -0.000423) 16 O ( 0.000000, 0.000000, -0.000353) 17 O ( 0.000000, 0.000000, -0.000341) 18 O ( 0.000000, 0.000000, 0.002400) 19 O ( 0.000000, 0.000000, 0.000427) 20 O ( 0.000000, 0.000000, -0.000239) 21 O ( 0.000000, 0.000000, -0.000294) 22 O ( 0.000000, 0.000000, 0.018482) 23 O ( 0.000000, 0.000000, -0.004484) 24 O ( 0.000000, 0.000000, -0.003405) 25 O ( 0.000000, 0.000000, -0.003305) 26 O ( 0.000000, 0.000000, 0.014596) 27 O ( 0.000000, 0.000000, 0.004720) 28 O ( 0.000000, 0.000000, 0.009537) 29 O ( 0.000000, 0.000000, -0.001375) 30 O ( 0.000000, 0.000000, 0.000342) 31 O ( 0.000000, 0.000000, -0.000346) 32 O ( 0.000000, 0.000000, -0.000333) 33 O ( 0.000000, 0.000000, 0.002175) 34 O ( 0.000000, 0.000000, 0.000853) 35 O ( 0.000000, 0.000000, -0.000240) 36 O ( 0.000000, 0.000000, -0.000292) 37 O ( 0.000000, 0.000000, 0.020213) 38 O ( 0.000000, 0.000000, 0.000512) 39 O ( 0.000000, 0.000000, -0.003397) 40 O ( 0.000000, 0.000000, -0.003327) 41 O ( 0.000000, 0.000000, 0.019793) 42 O ( 0.000000, 0.000000, 0.005117) 43 O ( 0.000000, 0.000000, 0.009858) 44 O ( 0.000000, 0.000000, 0.000173) 45 O ( 0.000000, 0.000000, 0.000196) 46 O ( 0.000000, 0.000000, -0.002642) 47 Ru ( 0.000000, 0.000000, -0.008660) 48 Ru ( 0.000000, 0.000000, 0.006068) 49 Ru ( 0.000000, 0.000000, -0.001357) 50 Ru ( 0.000000, 0.000000, 0.011312) 51 Ru ( 0.000000, 0.000000, -0.117627) 52 Ru ( 0.000000, 0.000000, 0.008024) 53 Ru ( 0.000000, 0.000000, 0.072033) 54 Ru ( 0.000000, 0.000000, -0.153856) 55 Ru ( 0.000000, 0.000000, -0.008825) 56 Ru ( 0.000000, 0.000000, -0.008107) 57 Ru ( 0.000000, 0.000000, -0.001411) 58 Ru ( 0.000000, 0.000000, 0.003173) 59 Ru ( 0.000000, 0.000000, -0.114690) 60 Ru ( 0.000000, 0.000000, 0.040771) 61 Ru ( 0.000000, 0.000000, 0.069999) 62 Ru ( 0.000000, 0.000000, -0.002591) 63 Ru ( 0.000000, 0.000000, -0.008216) 64 Ru ( 0.000000, 0.000000, 0.001147) 65 Ru ( 0.000000, 0.000000, 0.003383) 66 Ru ( 0.000000, 0.000000, -0.084895) 67 Ru ( 0.000000, 0.000000, 0.041737) 68 Ru ( 0.000000, 0.000000, 0.082067) 69 O ( 0.000000, 0.000000, 0.040198) 70 O ( 0.000000, 0.000000, 0.046243) 71 O ( 0.000000, 0.000000, 0.047237) 72 O ( 0.000000, 0.000000, -0.005585) 73 Ni ( 0.000000, 0.000000, 0.723558) 74 Ni ( 0.000000, 0.000000, 0.715721) 75 O ( 0.000000, 0.000000, -0.019183) 76 H ( 0.000000, 0.000000, 0.001213) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +407.914484 Potential: -569.905717 External: +0.000000 XC: -399.099188 Entropy (-ST): -1.809340 Local: +25.302447 -------------------------- Free energy: -537.597313 Extrapolated: -536.692643 Dipole-layer corrected work functions: 5.686125, 6.156020 eV Spin contamination: 0.791370 electrons Fermi level: -5.92107 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06845 0.27121 -5.97124 0.20761 0 347 -6.02526 0.24640 -5.96133 0.19977 0 348 -5.99089 0.22259 -5.90673 0.15474 0 349 -5.93166 0.17548 -5.88473 0.13671 1 346 -6.04255 0.25705 -6.00375 0.23189 1 347 -5.99946 0.22884 -5.92991 0.17403 1 348 -5.93713 0.18002 -5.89296 0.14339 1 349 -5.92870 0.17302 -5.86544 0.12147 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=349, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=348, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 0.02727 -0.35515 1 O -0.00013 -0.00695 0.45984 2 O -0.45951 -0.00002 -0.66270 3 O 0.45909 -0.00002 -0.66361 4 O 0.01130 -0.00260 0.00318 5 O 0.00501 0.03548 0.27279 6 O -0.01490 -0.00146 -0.04917 7 O 0.01540 -0.00095 -0.04533 8 O 0.00011 0.07606 -0.00286 9 O -0.00656 -0.00360 -0.01906 10 O -0.04008 -0.00124 -0.02523 11 O 0.03942 0.00068 -0.01802 12 O 0.00058 0.12430 -0.03106 13 O -0.02520 0.00234 -0.02170 14 O 0.00011 -0.03063 -0.35527 15 O -0.00063 0.00717 0.46012 16 O -0.45844 -0.00194 -0.66433 17 O 0.45796 -0.00292 -0.66483 18 O 0.00822 -0.00036 0.00654 19 O 0.00339 -0.05663 0.27078 20 O -0.02370 -0.00905 -0.05492 21 O 0.02715 -0.00288 -0.03857 22 O -0.00020 -0.07725 -0.00046 23 O -0.00720 -0.00473 -0.03254 24 O -0.00695 -0.02602 0.01210 25 O 0.00928 -0.02605 0.01687 26 O -0.00885 -0.11556 -0.03744 27 O -0.12403 -0.00802 0.00655 28 O 0.09966 -0.00673 -0.00211 29 O -0.00254 -0.00190 -0.36336 30 O -0.00581 0.00048 0.48218 31 O -0.45848 0.00184 -0.66431 32 O 0.45809 0.00284 -0.66481 33 O 0.00020 0.00156 -0.01381 34 O 0.00919 -0.01234 0.65465 35 O -0.02473 0.00713 -0.05388 36 O 0.02777 0.00051 -0.03840 37 O -0.01846 0.00035 -0.11195 38 O -0.01513 0.00181 -0.01914 39 O -0.00858 0.02648 0.01360 40 O 0.01064 0.02217 0.01299 41 O 0.05038 -0.00974 -0.00593 42 O -0.13300 0.00305 0.01634 43 O 0.09677 -0.00495 0.02056 44 O 0.00007 0.00030 1.40750 45 O 0.00007 0.00030 1.40749 46 O -0.00181 0.00039 1.40557 47 Ru -0.00021 0.00064 1.65643 48 Ru 0.00017 -0.00005 -2.37716 49 Ru 0.00191 -0.01227 0.34332 50 Ru 0.00275 0.00236 -0.38822 51 Ru 0.00482 0.09564 -0.06536 52 Ru 0.00788 -0.00479 0.00591 53 Ru -0.00485 -0.09147 0.05222 54 Ru -0.00312 0.00094 0.08404 55 Ru -0.00022 -0.00078 1.65655 56 Ru 0.00420 0.00011 -2.36150 57 Ru 0.00365 0.00773 0.34045 58 Ru -0.00331 0.16327 -0.29823 59 Ru 0.00564 -0.09544 -0.06321 60 Ru -0.00036 0.00804 -0.00377 61 Ru -0.00765 0.08905 0.04455 62 Ru -0.00050 -0.00016 1.66289 63 Ru 0.00398 -0.00024 -2.36086 64 Ru 0.01659 -0.00289 0.39544 65 Ru -0.00285 -0.15863 -0.29756 66 Ru -0.00500 -0.00145 0.00675 67 Ru -0.00074 -0.00619 0.00045 68 Ru -0.00312 0.00061 0.09765 69 O 0.00502 0.00502 -0.07383 70 O -0.01273 -0.01311 -0.03162 71 O -0.01556 0.00894 -0.02225 72 O 0.01555 0.00509 -0.02915 73 Ni -0.01009 -0.12257 0.04682 74 Ni -0.01044 0.11642 0.03640 75 O -0.05917 -0.01319 0.02257 76 H -0.00484 -0.00045 -0.00228 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O Ou Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.202730 -0.004100 20.168458 ( 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 0.032286 0.061200 23.318403 ( 0.0000, 0.0000, 0.0000) 9 O 3.208919 0.018649 22.705009 ( 0.0000, 0.0000, 0.0000) 10 O 1.258140 1.551733 21.384032 ( 0.0000, 0.0000, 0.0000) 11 O 5.156184 1.550602 21.397966 ( 0.0000, 0.0000, 0.0000) 12 O 0.031955 0.064201 25.778582 ( 0.0000, 0.0000, 0.0000) 13 O 4.450682 1.553759 24.667785 ( 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 3.203347 3.109961 20.168059 ( 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 0.031002 3.040892 23.318980 ( 0.0000, 0.0000, 0.0000) 23 O 3.208958 3.086147 22.705730 ( 0.0000, 0.0000, 0.0000) 24 O 1.254945 4.660872 21.417375 ( 0.0000, 0.0000, 0.0000) 25 O 5.156430 4.657048 21.420909 ( 0.0000, 0.0000, 0.0000) 26 O 0.033628 3.040986 25.779602 ( 0.0000, 0.0000, 0.0000) 27 O 4.453584 4.637931 24.537240 ( 0.0000, 0.0000, 0.0000) 28 O 1.999677 4.667709 24.585772 ( 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 3.206353 6.215745 20.178044 ( 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 0.014054 6.214924 23.367226 ( 0.0000, 0.0000, 0.0000) 38 O 3.209603 6.215170 22.681413 ( 0.0000, 0.0000, 0.0000) 39 O 1.255298 7.765061 21.417354 ( 0.0000, 0.0000, 0.0000) 40 O 5.156653 7.770319 21.420717 ( 0.0000, 0.0000, 0.0000) 41 O -0.131990 6.214203 25.835431 ( 0.0000, 0.0000, 0.0000) 42 O 4.453539 7.793326 24.540603 ( 0.0000, 0.0000, 0.0000) 43 O 2.001003 7.763925 24.586599 ( 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 0.009489 -0.009017 21.422178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204660 1.552873 21.449598 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.235103 -0.030730 24.859167 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035848 1.552520 24.685433 ( 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 0.009025 3.111056 21.422211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208119 4.655125 21.447382 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234752 3.138237 24.859579 ( 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 0.009413 6.213963 21.490381 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208252 7.775617 21.447087 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226530 6.216455 24.821377 ( 0.0000, 0.0000, 0.0000) 69 O 3.347273 6.201052 26.513119 ( 0.0000, 0.0000, 0.0000) 70 O 3.233721 3.155695 26.552217 ( 0.0000, 0.0000, 0.0000) 71 O 3.234091 -0.046112 26.551890 ( 0.0000, 0.0000, 0.0000) 72 O 2.013379 1.553354 24.669318 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.033145 7.823246 24.588770 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.032661 4.607032 24.589812 ( 0.0000, 0.0000, 2.8000) 75 O 0.440187 6.213261 27.126480 ( 0.0000, 0.0000, 0.0000) 76 H -0.361340 6.207534 27.693522 ( 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 09:18:36 -3.68 +inf -536.816584 3 1 +1.4112 iter: 2 09:19:38 -2.60 -2.64 -549.111523 3 1 +1.6681 iter: 3 09:20:39 -2.69 -1.53 -536.736935 3 1 +1.4594 iter: 4 09:21:40 -3.54 -2.88 -536.726028 2 1 +1.4220 iter: 5 09:22:41 -4.07 -3.11 -536.700242 3 1 +1.4528 iter: 6 09:23:43 -4.58 -3.30 -536.697772 3 1 +1.4751 iter: 7 09:24:44 -5.08 -3.37 -536.697186 2 1 +1.4840 iter: 8 09:25:45 -5.07 -3.30 -536.693004 2 1 +1.4936 iter: 9 09:26:46 -5.44 -3.59 -536.697118 3 1 +1.4784 iter: 10 09:27:48 -5.82 -3.90 -536.698478 2 1 +1.4707 iter: 11 09:28:49 -6.29 -3.97 -536.696555 2 1 +1.4759 iter: 12 09:29:50 -6.15 -3.84 -536.698030 2 1 +1.4658 iter: 13 09:30:51 -6.36 -4.14 -536.698393 2 1 +1.4613 iter: 14 09:31:52 -6.36 -4.27 -536.698570 2 1 +1.4542 iter: 15 09:32:54 -6.34 -4.22 -536.697935 2 1 +1.4516 iter: 16 09:33:55 -6.48 -4.18 -536.699025 2 1 +1.4427 iter: 17 09:34:56 -6.55 -4.50 -536.699504 2 1 +1.4350 iter: 18 09:35:57 -6.60 -4.35 -536.699425 2 1 +1.4291 iter: 19 09:36:58 -6.70 -4.77 -536.699618 2 1 +1.4236 iter: 20 09:37:59 -6.89 -4.82 -536.699663 2 1 +1.4202 iter: 21 09:39:00 -7.09 -4.82 -536.699769 2 1 +1.4169 iter: 22 09:40:01 -7.29 -4.73 -536.699971 2 1 +1.4137 iter: 23 09:41:02 -7.61 -4.67 -536.699859 2 1 +1.4129 Converged after 23 iterations. Dipole moment: (-64.898122, -52.423049, -0.152734) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.430455) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000564) 1 O ( 0.000000, 0.000000, -0.000864) 2 O ( 0.000000, 0.000000, -0.000546) 3 O ( 0.000000, 0.000000, -0.000539) 4 O ( 0.000000, 0.000000, 0.003172) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000055) 7 O ( 0.000000, 0.000000, -0.000096) 8 O ( 0.000000, 0.000000, 0.019636) 9 O ( 0.000000, 0.000000, -0.005408) 10 O ( 0.000000, 0.000000, 0.002612) 11 O ( 0.000000, 0.000000, 0.001985) 12 O ( 0.000000, 0.000000, -0.007654) 13 O ( 0.000000, 0.000000, -0.007426) 14 O ( 0.000000, 0.000000, 0.000540) 15 O ( 0.000000, 0.000000, -0.000871) 16 O ( 0.000000, 0.000000, -0.000313) 17 O ( 0.000000, 0.000000, -0.000303) 18 O ( 0.000000, 0.000000, 0.003168) 19 O ( 0.000000, 0.000000, 0.000071) 20 O ( 0.000000, 0.000000, -0.000274) 21 O ( 0.000000, 0.000000, -0.000336) 22 O ( 0.000000, 0.000000, 0.019539) 23 O ( 0.000000, 0.000000, -0.005369) 24 O ( 0.000000, 0.000000, -0.003518) 25 O ( 0.000000, 0.000000, -0.003404) 26 O ( 0.000000, 0.000000, -0.006053) 27 O ( 0.000000, 0.000000, 0.003501) 28 O ( 0.000000, 0.000000, 0.008260) 29 O ( 0.000000, 0.000000, -0.001105) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000305) 32 O ( 0.000000, 0.000000, -0.000295) 33 O ( 0.000000, 0.000000, 0.003001) 34 O ( 0.000000, 0.000000, 0.001358) 35 O ( 0.000000, 0.000000, -0.000275) 36 O ( 0.000000, 0.000000, -0.000333) 37 O ( 0.000000, 0.000000, 0.018614) 38 O ( 0.000000, 0.000000, -0.000713) 39 O ( 0.000000, 0.000000, -0.003509) 40 O ( 0.000000, 0.000000, -0.003428) 41 O ( 0.000000, 0.000000, 0.020087) 42 O ( 0.000000, 0.000000, 0.003881) 43 O ( 0.000000, 0.000000, 0.008588) 44 O ( 0.000000, 0.000000, -0.000778) 45 O ( 0.000000, 0.000000, -0.000758) 46 O ( 0.000000, 0.000000, -0.004909) 47 Ru ( 0.000000, 0.000000, -0.010048) 48 Ru ( 0.000000, 0.000000, 0.007836) 49 Ru ( 0.000000, 0.000000, -0.001829) 50 Ru ( 0.000000, 0.000000, 0.010422) 51 Ru ( 0.000000, 0.000000, -0.116882) 52 Ru ( 0.000000, 0.000000, 0.008363) 53 Ru ( 0.000000, 0.000000, 0.088786) 54 Ru ( 0.000000, 0.000000, -0.247150) 55 Ru ( 0.000000, 0.000000, -0.010246) 56 Ru ( 0.000000, 0.000000, -0.017202) 57 Ru ( 0.000000, 0.000000, -0.001907) 58 Ru ( 0.000000, 0.000000, 0.003195) 59 Ru ( 0.000000, 0.000000, -0.113406) 60 Ru ( 0.000000, 0.000000, 0.051148) 61 Ru ( 0.000000, 0.000000, 0.085637) 62 Ru ( 0.000000, 0.000000, 0.000978) 63 Ru ( 0.000000, 0.000000, -0.017341) 64 Ru ( 0.000000, 0.000000, -0.000041) 65 Ru ( 0.000000, 0.000000, 0.003491) 66 Ru ( 0.000000, 0.000000, -0.095675) 67 Ru ( 0.000000, 0.000000, 0.052340) 68 Ru ( 0.000000, 0.000000, 0.101353) 69 O ( 0.000000, 0.000000, 0.052465) 70 O ( 0.000000, 0.000000, 0.055740) 71 O ( 0.000000, 0.000000, 0.057404) 72 O ( 0.000000, 0.000000, -0.007167) 73 Ni ( 0.000000, 0.000000, 0.725799) 74 Ni ( 0.000000, 0.000000, 0.716030) 75 O ( 0.000000, 0.000000, -0.018876) 76 H ( 0.000000, 0.000000, 0.001223) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +408.722938 Potential: -570.548613 External: +0.000000 XC: -399.279269 Entropy (-ST): -1.805093 Local: +25.307632 -------------------------- Free energy: -537.602405 Extrapolated: -536.699859 Dipole-layer corrected work functions: 5.685772, 6.149153 eV Spin contamination: 0.973278 electrons Fermi level: -5.91746 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06442 0.27100 -5.97134 0.21051 0 347 -6.01912 0.24477 -5.96432 0.20502 0 348 -5.98418 0.22029 -5.90196 0.15377 0 349 -5.93023 0.17729 -5.87896 0.13497 1 346 -6.03416 0.25420 -6.00340 0.23418 1 347 -5.99252 0.22643 -5.92667 0.17434 1 348 -5.93297 0.17957 -5.89098 0.14472 1 349 -5.92264 0.17098 -5.86317 0.12251 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=349, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=348, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 0.02684 -0.35536 1 O -0.00021 -0.00705 0.45877 2 O -0.45946 -0.00003 -0.66210 3 O 0.45905 -0.00003 -0.66303 4 O 0.01084 -0.00200 0.00309 5 O 0.00510 0.03703 0.26786 6 O -0.01501 -0.00144 -0.04846 7 O 0.01562 -0.00097 -0.04421 8 O -0.00115 0.05878 -0.00272 9 O -0.00731 -0.00203 -0.02362 10 O -0.02145 -0.00060 -0.03021 11 O 0.02150 0.00106 -0.02195 12 O 0.00221 0.09017 0.00021 13 O -0.02559 0.00136 -0.01703 14 O 0.00011 -0.03022 -0.35548 15 O -0.00068 0.00731 0.45903 16 O -0.45852 -0.00192 -0.66362 17 O 0.45801 -0.00289 -0.66414 18 O 0.00811 -0.00076 0.00638 19 O 0.00349 -0.05819 0.26609 20 O -0.02373 -0.00899 -0.05465 21 O 0.02723 -0.00297 -0.03817 22 O -0.00087 -0.05741 -0.00288 23 O -0.00831 -0.00597 -0.03623 24 O -0.00845 -0.03069 0.00793 25 O 0.00975 -0.02966 0.01364 26 O -0.00813 -0.08115 -0.00227 27 O -0.09474 0.00528 -0.00076 28 O 0.06615 0.00469 -0.00670 29 O -0.00243 -0.00191 -0.36260 30 O -0.00579 0.00045 0.48145 31 O -0.45856 0.00182 -0.66360 32 O 0.45814 0.00282 -0.66412 33 O 0.00075 0.00125 -0.01294 34 O 0.00913 -0.01238 0.65603 35 O -0.02468 0.00703 -0.05377 36 O 0.02778 0.00061 -0.03808 37 O -0.01992 -0.00032 -0.07262 38 O -0.01238 0.00204 -0.02507 39 O -0.01010 0.02942 0.00894 40 O 0.01024 0.02645 0.00932 41 O 0.03268 -0.00937 -0.01458 42 O -0.10192 -0.00735 0.00999 43 O 0.06454 -0.01580 0.01375 44 O 0.00007 0.00004 1.40982 45 O 0.00006 0.00056 1.40978 46 O -0.00180 0.00039 1.40780 47 Ru -0.00020 0.00046 1.65650 48 Ru 0.00021 -0.00003 -2.37476 49 Ru 0.00213 -0.01284 0.34455 50 Ru 0.00254 0.00244 -0.39346 51 Ru 0.00354 0.04706 -0.03750 52 Ru 0.00564 -0.00465 0.00689 53 Ru -0.00835 -0.04124 0.00994 54 Ru -0.00379 0.00031 0.02820 55 Ru -0.00021 -0.00060 1.65663 56 Ru 0.00423 0.00020 -2.36010 57 Ru 0.00377 0.00808 0.34202 58 Ru -0.00341 0.16496 -0.29967 59 Ru 0.00410 -0.04657 -0.03617 60 Ru -0.00041 0.00509 -0.00131 61 Ru -0.00906 0.03916 0.00289 62 Ru -0.00051 -0.00016 1.66270 63 Ru 0.00401 -0.00035 -2.35955 64 Ru 0.01655 -0.00275 0.39499 65 Ru -0.00299 -0.16041 -0.29906 66 Ru -0.00325 -0.00112 -0.01286 67 Ru -0.00068 -0.00356 0.00228 68 Ru -0.01067 0.00015 0.01072 69 O 0.01090 0.00257 0.02497 70 O -0.01334 -0.01728 0.01259 71 O -0.01608 0.01386 0.02121 72 O 0.01639 0.00410 -0.02501 73 Ni -0.00837 -0.08170 0.02441 74 Ni -0.00795 0.07579 0.01487 75 O -0.01620 -0.01306 0.01693 76 H -0.03856 -0.00095 0.01444 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.203180 -0.004186 20.168586 ( 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 0.032247 0.063738 23.318290 ( 0.0000, 0.0000, 0.0000) 9 O 3.208623 0.018554 22.704069 ( 0.0000, 0.0000, 0.0000) 10 O 1.257129 1.551704 21.382823 ( 0.0000, 0.0000, 0.0000) 11 O 5.157192 1.550643 21.397090 ( 0.0000, 0.0000, 0.0000) 12 O 0.032035 0.068147 25.778375 ( 0.0000, 0.0000, 0.0000) 13 O 4.449632 1.553821 24.667052 ( 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 3.203681 3.109933 20.168323 ( 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 0.030971 3.038393 23.318878 ( 0.0000, 0.0000, 0.0000) 23 O 3.208624 3.085910 22.704265 ( 0.0000, 0.0000, 0.0000) 24 O 1.254608 4.659641 21.417731 ( 0.0000, 0.0000, 0.0000) 25 O 5.156828 4.655853 21.421493 ( 0.0000, 0.0000, 0.0000) 26 O 0.033289 3.037409 25.779267 ( 0.0000, 0.0000, 0.0000) 27 O 4.449483 4.638057 24.537259 ( 0.0000, 0.0000, 0.0000) 28 O 2.002630 4.667823 24.585528 ( 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 3.206380 6.215798 20.177505 ( 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 0.013245 6.214916 23.363966 ( 0.0000, 0.0000, 0.0000) 38 O 3.209075 6.215253 22.680422 ( 0.0000, 0.0000, 0.0000) 39 O 1.254893 7.766251 21.417754 ( 0.0000, 0.0000, 0.0000) 40 O 5.157077 7.771378 21.421126 ( 0.0000, 0.0000, 0.0000) 41 O -0.130523 6.213815 25.834891 ( 0.0000, 0.0000, 0.0000) 42 O 4.449131 7.793095 24.541058 ( 0.0000, 0.0000, 0.0000) 43 O 2.003881 7.763349 24.587211 ( 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 0.009644 -0.006746 21.420443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204907 1.552681 21.449875 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234783 -0.032773 24.859868 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035696 1.552537 24.686979 ( 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 0.009205 3.108803 21.420537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208102 4.655355 21.447311 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234389 3.140193 24.859985 ( 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 0.009267 6.213914 21.489987 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208224 7.775452 21.447169 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226143 6.216464 24.822418 ( 0.0000, 0.0000, 0.0000) 69 O 3.347681 6.201175 26.513466 ( 0.0000, 0.0000, 0.0000) 70 O 3.233177 3.155013 26.552430 ( 0.0000, 0.0000, 0.0000) 71 O 3.233433 -0.045575 26.552463 ( 0.0000, 0.0000, 0.0000) 72 O 2.014048 1.553529 24.668261 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.032789 7.819603 24.589929 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.032316 4.610431 24.590572 ( 0.0000, 0.0000, 2.8000) 75 O 0.439224 6.212723 27.127215 ( 0.0000, 0.0000, 0.0000) 76 H -0.362695 6.207499 27.694001 ( 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 09:43:27 -3.23 +inf -536.711253 2 1 +1.4381 iter: 2 09:44:28 -3.91 -3.31 -536.840928 3 1 +1.2859 iter: 3 09:45:30 -4.35 -2.58 -536.702626 2 1 +1.3698 iter: 4 09:46:31 -4.88 -3.40 -536.709701 3 1 +1.3609 iter: 5 09:47:32 -5.11 -3.51 -536.700214 3 1 +1.3853 iter: 6 09:48:32 -5.19 -3.48 -536.703524 3 1 +1.3723 iter: 7 09:49:34 -5.46 -3.70 -536.707656 2 1 +1.3511 iter: 8 09:50:35 -5.99 -3.69 -536.705686 2 1 +1.3511 iter: 9 09:51:36 -5.86 -3.91 -536.704148 3 1 +1.3483 iter: 10 09:52:37 -5.74 -3.88 -536.705468 2 1 +1.3355 iter: 11 09:53:38 -5.83 -4.04 -536.707391 2 1 +1.3155 iter: 12 09:54:39 -6.06 -4.31 -536.706773 2 1 +1.3067 iter: 13 09:55:40 -6.32 -4.44 -536.706843 2 1 +1.2995 iter: 14 09:56:41 -6.43 -4.14 -536.707878 2 1 +1.2883 iter: 15 09:57:42 -6.66 -4.39 -536.707826 2 1 +1.2812 iter: 16 09:58:44 -6.79 -4.50 -536.708272 2 1 +1.2737 iter: 17 09:59:45 -6.56 -4.52 -536.708608 2 1 +1.2603 iter: 18 10:00:46 -6.21 -4.65 -536.709578 2 1 +1.2403 iter: 19 10:01:48 -6.09 -4.77 -536.710233 2 1 +1.2200 iter: 20 10:02:49 -6.13 -4.82 -536.710699 1 1 +1.2044 iter: 21 10:03:50 -6.31 -4.72 -536.710846 2 1 +1.1946 iter: 22 10:04:51 -6.66 -4.74 -536.710484 2 1 +1.1924 iter: 23 10:05:52 -6.92 -4.68 -536.710212 2 1 +1.1972 iter: 24 10:06:54 -7.15 -4.68 -536.710826 2 1 +1.1915 iter: 25 10:07:55 -6.79 -4.62 -536.710883 2 1 +1.1830 iter: 26 10:08:56 -6.35 -4.24 -536.712239 2 1 +1.1609 iter: 27 10:09:58 -6.19 -4.81 -536.712694 2 1 +1.1455 iter: 28 10:10:59 -6.46 -4.77 -536.712076 2 1 +1.1485 iter: 29 10:12:00 -7.28 -4.69 -536.712190 2 1 +1.1486 iter: 30 10:13:01 -7.86 -4.63 -536.712093 2 1 +1.1488 Converged after 30 iterations. Dipole moment: (-64.913007, -52.823071, -0.152043) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.187235) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001227) 1 O ( 0.000000, 0.000000, -0.001928) 2 O ( 0.000000, 0.000000, -0.000457) 3 O ( 0.000000, 0.000000, -0.000440) 4 O ( 0.000000, 0.000000, 0.003475) 5 O ( 0.000000, 0.000000, -0.001100) 6 O ( 0.000000, 0.000000, 0.000018) 7 O ( 0.000000, 0.000000, -0.000030) 8 O ( 0.000000, 0.000000, 0.023850) 9 O ( 0.000000, 0.000000, -0.004762) 10 O ( 0.000000, 0.000000, 0.003257) 11 O ( 0.000000, 0.000000, 0.002570) 12 O ( 0.000000, 0.000000, -0.048521) 13 O ( 0.000000, 0.000000, -0.009310) 14 O ( 0.000000, 0.000000, 0.001200) 15 O ( 0.000000, 0.000000, -0.001937) 16 O ( 0.000000, 0.000000, 0.000134) 17 O ( 0.000000, 0.000000, 0.000137) 18 O ( 0.000000, 0.000000, 0.003477) 19 O ( 0.000000, 0.000000, -0.001028) 20 O ( 0.000000, 0.000000, -0.000269) 21 O ( 0.000000, 0.000000, -0.000338) 22 O ( 0.000000, 0.000000, 0.023690) 23 O ( 0.000000, 0.000000, -0.004646) 24 O ( 0.000000, 0.000000, -0.003314) 25 O ( 0.000000, 0.000000, -0.003222) 26 O ( 0.000000, 0.000000, -0.047131) 27 O ( 0.000000, 0.000000, 0.002808) 28 O ( 0.000000, 0.000000, 0.007669) 29 O ( 0.000000, 0.000000, -0.000451) 30 O ( 0.000000, 0.000000, -0.000918) 31 O ( 0.000000, 0.000000, 0.000142) 32 O ( 0.000000, 0.000000, 0.000146) 33 O ( 0.000000, 0.000000, 0.003220) 34 O ( 0.000000, 0.000000, 0.001444) 35 O ( 0.000000, 0.000000, -0.000267) 36 O ( 0.000000, 0.000000, -0.000333) 37 O ( 0.000000, 0.000000, 0.019564) 38 O ( 0.000000, 0.000000, -0.000719) 39 O ( 0.000000, 0.000000, -0.003306) 40 O ( 0.000000, 0.000000, -0.003245) 41 O ( 0.000000, 0.000000, 0.020755) 42 O ( 0.000000, 0.000000, 0.003219) 43 O ( 0.000000, 0.000000, 0.008071) 44 O ( 0.000000, 0.000000, -0.005453) 45 O ( 0.000000, 0.000000, -0.005441) 46 O ( 0.000000, 0.000000, -0.012668) 47 Ru ( 0.000000, 0.000000, -0.007101) 48 Ru ( 0.000000, 0.000000, 0.004010) 49 Ru ( 0.000000, 0.000000, -0.001369) 50 Ru ( 0.000000, 0.000000, 0.001430) 51 Ru ( 0.000000, 0.000000, -0.092073) 52 Ru ( 0.000000, 0.000000, 0.010469) 53 Ru ( 0.000000, 0.000000, 0.101596) 54 Ru ( 0.000000, 0.000000, -0.423614) 55 Ru ( 0.000000, 0.000000, -0.007307) 56 Ru ( 0.000000, 0.000000, -0.046745) 57 Ru ( 0.000000, 0.000000, -0.001511) 58 Ru ( 0.000000, 0.000000, 0.000323) 59 Ru ( 0.000000, 0.000000, -0.088254) 60 Ru ( 0.000000, 0.000000, 0.063164) 61 Ru ( 0.000000, 0.000000, 0.097282) 62 Ru ( 0.000000, 0.000000, 0.013923) 63 Ru ( 0.000000, 0.000000, -0.046928) 64 Ru ( 0.000000, 0.000000, -0.001777) 65 Ru ( 0.000000, 0.000000, 0.000667) 66 Ru ( 0.000000, 0.000000, -0.106829) 67 Ru ( 0.000000, 0.000000, 0.064546) 68 Ru ( 0.000000, 0.000000, 0.115648) 69 O ( 0.000000, 0.000000, 0.062300) 70 O ( 0.000000, 0.000000, 0.062346) 71 O ( 0.000000, 0.000000, 0.064658) 72 O ( 0.000000, 0.000000, -0.009259) 73 Ni ( 0.000000, 0.000000, 0.745879) 74 Ni ( 0.000000, 0.000000, 0.733182) 75 O ( 0.000000, 0.000000, -0.018556) 76 H ( 0.000000, 0.000000, 0.001249) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +410.191656 Potential: -571.744977 External: +0.000000 XC: -399.560396 Entropy (-ST): -1.796969 Local: +25.300110 -------------------------- Free energy: -537.610577 Extrapolated: -536.712093 Dipole-layer corrected work functions: 5.685694, 6.146978 eV Spin contamination: 1.358857 electrons Fermi level: -5.91634 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.06217 0.27043 -5.98284 0.22013 0 347 -6.01215 0.24091 -5.97001 0.21035 0 348 -5.97134 0.21138 -5.89599 0.14977 0 349 -5.92793 0.17632 -5.88042 0.13706 1 346 -6.02417 0.24872 -6.01301 0.24149 1 347 -5.97922 0.21741 -5.92619 0.17487 1 348 -5.93183 0.17955 -5.89583 0.14964 1 349 -5.91230 0.16330 -5.87358 0.13157 No gap Forces in eV/Ang: 0 O -0.00001 0.02616 -0.35591 1 O -0.00042 -0.00654 0.45820 2 O -0.45875 -0.00005 -0.66224 3 O 0.45831 -0.00004 -0.66323 4 O 0.00882 -0.00112 0.00190 5 O 0.00516 0.03887 0.25813 6 O -0.01568 -0.00142 -0.04833 7 O 0.01657 -0.00100 -0.04358 8 O -0.00342 0.00842 -0.01074 9 O -0.00889 -0.00370 -0.01564 10 O 0.01347 0.00133 -0.03203 11 O -0.01354 0.00123 -0.02392 12 O 0.00261 0.01861 0.05749 13 O -0.02457 -0.00083 -0.01150 14 O 0.00013 -0.02956 -0.35601 15 O -0.00081 0.00692 0.45840 16 O -0.45805 -0.00199 -0.66367 17 O 0.45750 -0.00297 -0.66424 18 O 0.00729 -0.00105 0.00545 19 O 0.00354 -0.06016 0.25659 20 O -0.02394 -0.00908 -0.05501 21 O 0.02759 -0.00327 -0.03817 22 O -0.00145 -0.00057 -0.01564 23 O -0.01086 -0.00212 -0.02472 24 O -0.00672 -0.03379 0.00036 25 O 0.00590 -0.03026 0.00690 26 O -0.00757 -0.01236 0.05714 27 O -0.02627 0.02118 -0.01757 28 O -0.00567 0.01874 -0.01666 29 O -0.00219 -0.00195 -0.36093 30 O -0.00582 0.00038 0.48219 31 O -0.45809 0.00191 -0.66367 32 O 0.45761 0.00292 -0.66425 33 O 0.00172 0.00054 -0.00844 34 O 0.00899 -0.01248 0.65828 35 O -0.02466 0.00703 -0.05438 36 O 0.02795 0.00088 -0.03822 37 O -0.02109 -0.00197 0.00069 38 O -0.00424 0.00244 -0.01470 39 O -0.00835 0.02899 -0.00067 40 O 0.00477 0.03104 0.00185 41 O 0.00545 -0.00788 -0.01022 42 O -0.03118 -0.02140 -0.00664 43 O -0.00593 -0.02871 0.00014 44 O 0.00007 -0.00062 1.40836 45 O 0.00006 0.00124 1.40824 46 O -0.00180 0.00039 1.40518 47 Ru -0.00017 0.00063 1.65609 48 Ru 0.00028 0.00003 -2.37392 49 Ru 0.00312 -0.01409 0.34601 50 Ru 0.00185 0.00266 -0.39908 51 Ru 0.00071 -0.00453 -0.00260 52 Ru 0.00208 -0.00356 -0.00432 53 Ru -0.01428 0.01086 0.02238 54 Ru -0.00504 0.00202 -0.02155 55 Ru -0.00019 -0.00077 1.65624 56 Ru 0.00432 0.00029 -2.36259 57 Ru 0.00441 0.00872 0.34420 58 Ru -0.00370 0.16702 -0.30487 59 Ru 0.00098 0.00537 -0.00268 60 Ru 0.00015 -0.00343 -0.00285 61 Ru -0.01194 -0.01260 0.01523 62 Ru -0.00053 -0.00016 1.66117 63 Ru 0.00412 -0.00051 -2.36229 64 Ru 0.01658 -0.00236 0.39341 65 Ru -0.00343 -0.16264 -0.30425 66 Ru -0.00127 -0.00054 -0.03792 67 Ru 0.00004 0.00341 -0.00011 68 Ru -0.01173 -0.00150 0.01166 69 O 0.01186 0.00056 0.05832 70 O -0.01296 -0.02012 0.01737 71 O -0.01560 0.01862 0.02301 72 O 0.01341 0.00106 -0.01875 73 Ni -0.00615 -0.01059 -0.01570 74 Ni -0.00441 0.00469 -0.02297 75 O -0.00304 -0.01367 0.02972 76 H -0.03894 -0.00172 0.00195 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.203461 -0.004231 20.168655 ( 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 0.032179 0.064627 23.318065 ( 0.0000, 0.0000, 0.0000) 9 O 3.208385 0.018458 22.703545 ( 0.0000, 0.0000, 0.0000) 10 O 1.257045 1.551718 21.381932 ( 0.0000, 0.0000, 0.0000) 11 O 5.157273 1.550676 21.396432 ( 0.0000, 0.0000, 0.0000) 12 O 0.032099 0.069649 25.779266 ( 0.0000, 0.0000, 0.0000) 13 O 4.448906 1.553826 24.666633 ( 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 3.203903 3.109907 20.168493 ( 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 0.030938 3.037648 23.318576 ( 0.0000, 0.0000, 0.0000) 23 O 3.208341 3.085811 22.703432 ( 0.0000, 0.0000, 0.0000) 24 O 1.254399 4.658712 21.417845 ( 0.0000, 0.0000, 0.0000) 25 O 5.157041 4.654994 21.421785 ( 0.0000, 0.0000, 0.0000) 26 O 0.033058 3.036119 25.780105 ( 0.0000, 0.0000, 0.0000) 27 O 4.447815 4.638435 24.536969 ( 0.0000, 0.0000, 0.0000) 28 O 2.003424 4.668160 24.585175 ( 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 3.206416 6.215823 20.177205 ( 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 0.012649 6.214880 23.362983 ( 0.0000, 0.0000, 0.0000) 38 O 3.208847 6.215318 22.679905 ( 0.0000, 0.0000, 0.0000) 39 O 1.254637 7.767087 21.417864 ( 0.0000, 0.0000, 0.0000) 40 O 5.157279 7.772212 21.421281 ( 0.0000, 0.0000, 0.0000) 41 O -0.129977 6.213567 25.834585 ( 0.0000, 0.0000, 0.0000) 42 O 4.447285 7.792677 24.541080 ( 0.0000, 0.0000, 0.0000) 43 O 2.004646 7.762707 24.587399 ( 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 0.009702 -0.006075 21.419847 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205018 1.552564 21.449870 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234449 -0.033273 24.860579 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035567 1.552579 24.687167 ( 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 0.009275 3.108151 21.419958 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208101 4.655364 21.447234 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234080 3.140637 24.860486 ( 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 0.009200 6.213891 21.489252 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208216 7.775461 21.447184 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225848 6.216441 24.823153 ( 0.0000, 0.0000, 0.0000) 69 O 3.347989 6.201225 26.514333 ( 0.0000, 0.0000, 0.0000) 70 O 3.232797 3.154477 26.552677 ( 0.0000, 0.0000, 0.0000) 71 O 3.232975 -0.045108 26.552911 ( 0.0000, 0.0000, 0.0000) 72 O 2.014468 1.553599 24.667625 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.032577 7.818308 24.590024 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.032136 4.611552 24.590426 ( 0.0000, 0.0000, 2.8000) 75 O 0.438788 6.212330 27.127965 ( 0.0000, 0.0000, 0.0000) 76 H -0.363669 6.207459 27.694119 ( 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 10:15:25 -3.96 +inf -536.732296 3 1 +1.1978 iter: 2 10:16:27 -2.92 -2.81 -541.220042 3 1 +0.4856 iter: 3 10:17:28 -3.01 -1.82 -536.731504 3 1 +1.0350 iter: 4 10:18:29 -3.67 -3.02 -536.722761 3 1 +1.0585 iter: 5 10:19:30 -4.11 -3.20 -536.718286 3 1 +1.0462 iter: 6 10:20:31 -4.47 -3.74 -536.715801 2 1 +1.0409 iter: 7 10:21:33 -4.96 -3.99 -536.716807 2 1 +1.0278 iter: 8 10:22:34 -5.39 -4.13 -536.718623 2 1 +1.0079 iter: 9 10:23:35 -5.71 -3.93 -536.716961 2 1 +1.0020 iter: 10 10:24:36 -6.01 -4.27 -536.717582 2 1 +0.9887 iter: 11 10:25:37 -6.17 -4.24 -536.718390 2 1 +0.9706 iter: 12 10:26:38 -6.17 -4.44 -536.719627 2 1 +0.9445 iter: 13 10:27:39 -6.15 -4.50 -536.719466 2 1 +0.9291 iter: 14 10:28:40 -6.27 -4.53 -536.720122 2 1 +0.9126 iter: 15 10:29:41 -6.42 -4.58 -536.720693 2 1 +0.8977 iter: 16 10:30:42 -6.59 -4.65 -536.720871 2 1 +0.8868 iter: 17 10:31:43 -6.78 -4.64 -536.721089 2 1 +0.8778 iter: 18 10:32:44 -6.98 -4.63 -536.721256 2 1 +0.8714 iter: 19 10:33:45 -7.06 -4.64 -536.721736 2 1 +0.8618 iter: 20 10:34:46 -6.79 -4.52 -536.721012 2 1 +0.8727 iter: 21 10:35:47 -7.13 -4.46 -536.721152 2 1 +0.8773 iter: 22 10:36:48 -7.12 -4.37 -536.721732 2 1 +0.8682 iter: 23 10:37:49 -6.29 -4.34 -536.722585 2 1 +0.8356 iter: 24 10:38:50 -5.97 -4.54 -536.723966 2 1 +0.8000 iter: 25 10:39:57 -5.93 -4.62 -536.724712 2 1 +0.7733 iter: 26 10:41:00 -6.25 -4.48 -536.724462 2 1 +0.7706 iter: 27 10:42:01 -6.65 -4.50 -536.724523 2 1 +0.7644 iter: 28 10:43:02 -6.77 -4.44 -536.725302 2 1 +0.7509 iter: 29 10:44:04 -6.48 -4.53 -536.726131 2 1 +0.7265 iter: 30 10:45:05 -6.48 -4.46 -536.725354 2 1 +0.7333 iter: 31 10:46:06 -6.17 -4.54 -536.727596 2 1 +0.6951 iter: 32 10:47:07 -6.06 -4.14 -536.728274 2 1 +0.6690 iter: 33 10:48:08 -5.99 -4.56 -536.729499 2 1 +0.6312 iter: 34 10:49:09 -6.14 -4.64 -536.729338 2 1 +0.6222 iter: 35 10:50:10 -6.27 -4.58 -536.729832 2 1 +0.6071 iter: 36 10:51:11 -5.97 -4.54 -536.732091 2 1 +0.5552 iter: 37 10:52:12 -5.79 -4.45 -536.733168 2 1 +0.5203 iter: 38 10:53:13 -5.89 -4.41 -536.731599 2 1 +0.5432 iter: 39 10:54:14 -5.67 -4.38 -536.727954 2 1 +0.6102 iter: 40 10:55:15 -5.60 -4.32 -536.727193 2 1 +0.6515 iter: 41 10:56:16 -5.90 -4.37 -536.727360 2 1 +0.6663 iter: 42 10:57:17 -6.14 -4.44 -536.726742 2 1 +0.6844 iter: 43 10:58:18 -6.37 -4.45 -536.727667 2 1 +0.6709 iter: 44 10:59:19 -7.04 -4.50 -536.727439 2 1 +0.6727 iter: 45 11:00:20 -5.69 -4.41 -536.731618 2 1 +0.5877 iter: 46 11:01:21 -5.57 -4.59 -536.734031 2 1 +0.5111 iter: 47 11:02:22 -5.31 -4.59 -536.736960 2 1 +0.4348 iter: 48 11:03:23 -5.52 -4.61 -536.736584 2 1 +0.4192 iter: 49 11:04:24 -5.81 -4.32 -536.735669 2 1 +0.4290 iter: 50 11:05:25 -6.49 -4.43 -536.735367 2 1 +0.4344 iter: 51 11:06:26 -5.70 -4.41 -536.739777 2 1 +0.3570 iter: 52 11:07:28 -5.62 -4.54 -536.741917 2 1 +0.3015 iter: 53 11:08:29 -5.72 -4.45 -536.740257 2 1 +0.3146 iter: 54 11:09:29 -6.16 -4.32 -536.741712 2 1 +0.2881 iter: 55 11:10:30 -5.97 -4.23 -536.739116 2 1 +0.3251 iter: 56 11:11:31 -6.34 -4.30 -536.740443 2 1 +0.3149 iter: 57 11:12:32 -5.12 -4.36 -536.747876 2 1 +0.1668 iter: 58 11:13:34 -4.59 -4.43 -536.757938 2 1 -0.0834 iter: 59 11:14:35 -4.58 -4.28 -536.755322 2 1 -0.0239 iter: 60 11:15:36 -4.94 -4.05 -536.748778 2 1 +0.0724 iter: 61 11:16:37 -5.59 -4.06 -536.750365 2 1 +0.0835 iter: 62 11:17:38 -6.01 -4.10 -536.751823 2 1 +0.0664 iter: 63 11:18:39 -5.39 -4.16 -536.756405 2 1 -0.0272 iter: 64 11:19:40 -5.44 -3.93 -536.758203 2 1 -0.0655 iter: 65 11:20:40 -5.62 -3.92 -536.756235 2 1 -0.0440 iter: 66 11:21:42 -6.29 -4.02 -536.755574 2 1 -0.0302 iter: 67 11:22:43 -6.32 -3.99 -536.754481 2 1 -0.0115 iter: 68 11:23:44 -5.95 -4.10 -536.754415 2 1 +0.0129 iter: 69 11:24:45 -5.15 -3.89 -536.756703 2 1 -0.0478 iter: 70 11:25:46 -5.05 -3.63 -536.749456 2 1 +0.0425 iter: 71 11:26:48 -4.63 -3.71 -536.762141 2 1 -0.1696 iter: 72 11:27:48 -4.24 -3.87 -536.772203 3 1 -0.4615 iter: 73 11:28:49 -4.40 -3.91 -536.776808 2 1 -0.4121 iter: 74 11:29:50 -5.19 -3.70 -536.778645 2 1 -0.4122 iter: 75 11:30:52 -4.46 -3.62 -536.780476 3 1 -0.6080 iter: 76 11:31:53 -4.75 -3.76 -536.785861 2 1 -0.6101 iter: 77 11:32:54 -5.13 -3.66 -536.785381 2 1 -0.6376 iter: 78 11:33:55 -5.52 -3.83 -536.785948 2 1 -0.6422 iter: 79 11:34:56 -4.58 -3.82 -536.782454 2 1 -0.7995 iter: 80 11:35:58 -4.86 -3.75 -536.788331 2 1 -0.7768 iter: 81 11:36:59 -4.80 -3.68 -536.785392 2 1 -0.8823 iter: 82 11:37:59 -5.13 -3.70 -536.788148 2 1 -0.8886 iter: 83 11:39:00 -4.86 -3.52 -536.783955 2 1 -0.9610 iter: 84 11:40:01 -4.95 -3.38 -536.790748 2 1 -0.9479 iter: 85 11:41:02 -5.26 -3.59 -536.788015 3 1 -0.9624 iter: 86 11:42:03 -5.24 -3.60 -536.787357 2 1 -0.9959 iter: 87 11:43:05 -5.10 -3.62 -536.793097 3 1 -0.9610 iter: 88 11:44:06 -5.42 -4.16 -536.793349 2 1 -0.9325 iter: 89 11:45:07 -5.19 -3.89 -536.795441 2 1 -0.8732 iter: 90 11:46:09 -5.06 -4.04 -536.797047 2 1 -0.8212 iter: 91 11:47:12 -5.03 -4.12 -536.794789 2 1 -0.7552 iter: 92 11:48:14 -5.09 -4.17 -536.794724 2 1 -0.7201 iter: 93 11:49:16 -5.07 -4.33 -536.792735 2 1 -0.6464 iter: 94 11:50:18 -5.37 -4.17 -536.792376 2 1 -0.6512 iter: 95 11:51:21 -5.18 -4.06 -536.789784 2 1 -0.5807 iter: 96 11:52:23 -5.16 -4.54 -536.788834 2 1 -0.5400 iter: 97 11:53:26 -5.38 -4.25 -536.787336 2 1 -0.5088 iter: 98 11:54:28 -5.71 -4.42 -536.786945 2 1 -0.4928 iter: 99 11:55:31 -6.01 -4.46 -536.786101 2 1 -0.4788 iter: 100 11:56:34 -6.27 -4.69 -536.785928 2 1 -0.4720 iter: 101 11:57:37 -6.54 -4.78 -536.785728 2 1 -0.4674 iter: 102 11:58:39 -6.99 -4.81 -536.785741 2 1 -0.4665 iter: 103 11:59:42 -7.38 -4.79 -536.785796 2 1 -0.4674 iter: 104 12:00:44 -7.48 -4.73 -536.785924 2 1 -0.4683 Converged after 104 iterations. Dipole moment: (-64.887676, -52.981849, -0.161497) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.426292) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002974) 1 O ( 0.000000, 0.000000, -0.017582) 2 O ( 0.000000, 0.000000, 0.005377) 3 O ( 0.000000, 0.000000, 0.005428) 4 O ( 0.000000, 0.000000, 0.003256) 5 O ( 0.000000, 0.000000, -0.005608) 6 O ( 0.000000, 0.000000, 0.000784) 7 O ( 0.000000, 0.000000, 0.000638) 8 O ( 0.000000, 0.000000, 0.039062) 9 O ( 0.000000, 0.000000, 0.004394) 10 O ( 0.000000, 0.000000, 0.006013) 11 O ( 0.000000, 0.000000, 0.005098) 12 O ( 0.000000, 0.000000, -0.149956) 13 O ( 0.000000, 0.000000, -0.011287) 14 O ( 0.000000, 0.000000, 0.002940) 15 O ( 0.000000, 0.000000, -0.017597) 16 O ( 0.000000, 0.000000, 0.008193) 17 O ( 0.000000, 0.000000, 0.008204) 18 O ( 0.000000, 0.000000, 0.003245) 19 O ( 0.000000, 0.000000, -0.005517) 20 O ( 0.000000, 0.000000, 0.000409) 21 O ( 0.000000, 0.000000, 0.000304) 22 O ( 0.000000, 0.000000, 0.038736) 23 O ( 0.000000, 0.000000, 0.004501) 24 O ( 0.000000, 0.000000, -0.002035) 25 O ( 0.000000, 0.000000, -0.001991) 26 O ( 0.000000, 0.000000, -0.149425) 27 O ( 0.000000, 0.000000, 0.002033) 28 O ( 0.000000, 0.000000, 0.007299) 29 O ( 0.000000, 0.000000, 0.002839) 30 O ( 0.000000, 0.000000, -0.017672) 31 O ( 0.000000, 0.000000, 0.008190) 32 O ( 0.000000, 0.000000, 0.008200) 33 O ( 0.000000, 0.000000, 0.002986) 34 O ( 0.000000, 0.000000, 0.000222) 35 O ( 0.000000, 0.000000, 0.000418) 36 O ( 0.000000, 0.000000, 0.000314) 37 O ( 0.000000, 0.000000, 0.024411) 38 O ( 0.000000, 0.000000, 0.006159) 39 O ( 0.000000, 0.000000, -0.002050) 40 O ( 0.000000, 0.000000, -0.002030) 41 O ( 0.000000, 0.000000, 0.018994) 42 O ( 0.000000, 0.000000, 0.002636) 43 O ( 0.000000, 0.000000, 0.007924) 44 O ( 0.000000, 0.000000, -0.102730) 45 O ( 0.000000, 0.000000, -0.102789) 46 O ( 0.000000, 0.000000, -0.115283) 47 Ru ( 0.000000, 0.000000, 0.082565) 48 Ru ( 0.000000, 0.000000, -0.339866) 49 Ru ( 0.000000, 0.000000, 0.041227) 50 Ru ( 0.000000, 0.000000, -0.061924) 51 Ru ( 0.000000, 0.000000, 0.018063) 52 Ru ( 0.000000, 0.000000, 0.039827) 53 Ru ( 0.000000, 0.000000, 0.097230) 54 Ru ( 0.000000, 0.000000, -0.863429) 55 Ru ( 0.000000, 0.000000, 0.082621) 56 Ru ( 0.000000, 0.000000, -0.465245) 57 Ru ( 0.000000, 0.000000, 0.040850) 58 Ru ( 0.000000, 0.000000, -0.035184) 59 Ru ( 0.000000, 0.000000, 0.022485) 60 Ru ( 0.000000, 0.000000, 0.098799) 61 Ru ( 0.000000, 0.000000, 0.092384) 62 Ru ( 0.000000, 0.000000, 0.178331) 63 Ru ( 0.000000, 0.000000, -0.465124) 64 Ru ( 0.000000, 0.000000, 0.037727) 65 Ru ( 0.000000, 0.000000, -0.034959) 66 Ru ( 0.000000, 0.000000, -0.126484) 67 Ru ( 0.000000, 0.000000, 0.101248) 68 Ru ( 0.000000, 0.000000, 0.113581) 69 O ( 0.000000, 0.000000, 0.062013) 70 O ( 0.000000, 0.000000, 0.055631) 71 O ( 0.000000, 0.000000, 0.058096) 72 O ( 0.000000, 0.000000, -0.011872) 73 Ni ( 0.000000, 0.000000, 0.780578) 74 Ni ( 0.000000, 0.000000, 0.761988) 75 O ( 0.000000, 0.000000, -0.019333) 76 H ( 0.000000, 0.000000, 0.001246) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +412.860106 Potential: -573.809444 External: +0.000000 XC: -400.272453 Entropy (-ST): -1.716164 Local: +25.293948 -------------------------- Free energy: -537.644005 Extrapolated: -536.785924 Dipole-layer corrected work functions: 5.662707, 6.152676 eV Spin contamination: 3.406047 electrons Fermi level: -5.90769 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.02998 0.25753 -6.00954 0.24489 0 347 -5.98188 0.22580 -5.99715 0.23661 0 348 -5.90006 0.16031 -5.91448 0.17232 0 349 -5.84241 0.11412 -5.87001 0.13563 1 346 -5.99216 0.23315 -6.03503 0.26044 1 347 -5.91970 0.17666 -5.96406 0.21243 1 348 -5.87777 0.14191 -5.92335 0.17969 1 349 -5.83240 0.10673 -5.91461 0.17243 No gap Forces in eV/Ang: 0 O 0.00005 0.02269 -0.35982 1 O -0.00076 -0.00188 0.40303 2 O -0.45887 -0.00006 -0.66708 3 O 0.45832 -0.00004 -0.66781 4 O 0.00652 0.00225 -0.01776 5 O 0.00530 0.03732 0.26360 6 O -0.02662 -0.00138 -0.05675 7 O 0.02785 -0.00099 -0.05163 8 O -0.00507 -0.09802 -0.03834 9 O -0.00929 -0.00644 -0.00882 10 O 0.02115 0.00202 -0.02804 11 O -0.02098 0.00030 -0.02278 12 O 0.00069 -0.01230 0.12962 13 O -0.06907 -0.00171 -0.04119 14 O 0.00017 -0.02614 -0.35996 15 O -0.00109 0.00249 0.40316 16 O -0.47175 0.00023 -0.66841 17 O 0.47115 -0.00059 -0.66908 18 O 0.00596 -0.00400 -0.01472 19 O 0.00360 -0.05890 0.26206 20 O -0.03035 -0.00857 -0.06268 21 O 0.03401 -0.00297 -0.04563 22 O -0.00266 0.10586 -0.04354 23 O -0.01132 0.00304 -0.01521 24 O -0.01065 -0.02986 -0.00075 25 O 0.00873 -0.02555 0.00546 26 O -0.00750 0.01591 0.12899 27 O 0.00724 0.02116 -0.02335 28 O -0.03319 0.01935 -0.01788 29 O -0.00176 -0.00200 -0.35885 30 O -0.00595 0.00043 0.45093 31 O -0.47175 -0.00032 -0.66843 32 O 0.47123 0.00052 -0.66910 33 O 0.00199 0.00019 -0.02493 34 O 0.00864 -0.01237 0.66131 35 O -0.03091 0.00645 -0.06219 36 O 0.03425 0.00054 -0.04576 37 O -0.01770 -0.00178 0.02290 38 O 0.00155 0.00169 -0.01245 39 O -0.01197 0.02526 -0.00309 40 O 0.00754 0.03043 0.00087 41 O -0.00456 -0.00669 0.00238 42 O 0.00340 -0.02023 -0.01320 43 O -0.03360 -0.02690 -0.00428 44 O -0.00023 -0.01916 1.48512 45 O -0.00023 0.01978 1.48494 46 O -0.00163 0.00030 1.46585 47 Ru -0.00012 0.00340 1.66031 48 Ru 0.00031 -0.00000 -2.39534 49 Ru 0.00374 -0.01726 0.39850 50 Ru 0.00100 0.00276 -0.39177 51 Ru -0.00074 -0.01996 -0.00718 52 Ru 0.00019 -0.00352 0.00549 53 Ru -0.01513 0.00723 0.04190 54 Ru -0.00405 0.00130 0.03288 55 Ru -0.00014 -0.00354 1.66047 56 Ru 0.00475 -0.00817 -2.42298 57 Ru 0.00482 0.01136 0.39732 58 Ru -0.00371 0.15984 -0.29886 59 Ru -0.00009 0.02150 -0.00847 60 Ru 0.00073 -0.00950 0.00710 61 Ru -0.01165 -0.01073 0.03489 62 Ru -0.00054 -0.00013 1.65786 63 Ru 0.00459 0.00795 -2.42275 64 Ru 0.01680 -0.00223 0.45284 65 Ru -0.00354 -0.15554 -0.29815 66 Ru -0.00069 -0.00102 -0.04174 67 Ru 0.00059 0.00942 0.00911 68 Ru -0.01101 -0.00096 0.03496 69 O 0.00966 -0.00017 0.04626 70 O -0.01174 -0.01923 0.00270 71 O -0.01410 0.01954 0.00718 72 O 0.05383 -0.00078 -0.04802 73 Ni -0.00712 0.01059 -0.05846 74 Ni -0.00504 -0.01535 -0.06446 75 O -0.00916 -0.01319 0.02451 76 H -0.03666 -0.00252 -0.00325 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.206434 -0.004583 20.168628 ( 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 0.031337 0.069601 23.314443 ( 0.0000, 0.0000, 0.0000) 9 O 3.205743 0.017279 22.698149 ( 0.0000, 0.0000, 0.0000) 10 O 1.256844 1.551924 21.372307 ( 0.0000, 0.0000, 0.0000) 11 O 5.157440 1.550995 21.389251 ( 0.0000, 0.0000, 0.0000) 12 O 0.032733 0.084025 25.792539 ( 0.0000, 0.0000, 0.0000) 13 O 4.439220 1.553819 24.660952 ( 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 3.206275 3.109509 20.169552 ( 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 0.030524 3.034334 23.314030 ( 0.0000, 0.0000, 0.0000) 23 O 3.205194 3.084966 22.694805 ( 0.0000, 0.0000, 0.0000) 24 O 1.251978 4.648651 21.418964 ( 0.0000, 0.0000, 0.0000) 25 O 5.159442 4.645759 21.424840 ( 0.0000, 0.0000, 0.0000) 26 O 0.030547 3.023931 25.792829 ( 0.0000, 0.0000, 0.0000) 27 O 4.431675 4.642776 24.533365 ( 0.0000, 0.0000, 0.0000) 28 O 2.010180 4.672044 24.581144 ( 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 3.206841 6.216076 20.173317 ( 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 0.006250 6.214475 23.353981 ( 0.0000, 0.0000, 0.0000) 38 O 3.206679 6.216012 22.674427 ( 0.0000, 0.0000, 0.0000) 39 O 1.251707 7.776102 21.418854 ( 0.0000, 0.0000, 0.0000) 40 O 5.159542 7.781379 21.422845 ( 0.0000, 0.0000, 0.0000) 41 O -0.124730 6.210913 25.831748 ( 0.0000, 0.0000, 0.0000) 42 O 4.429280 7.787964 24.540868 ( 0.0000, 0.0000, 0.0000) 43 O 2.011101 7.755579 24.589121 ( 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 0.010250 -0.000012 21.413589 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206115 1.551300 21.450080 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.230689 -0.038201 24.869148 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034169 1.553036 24.690686 ( 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 0.009969 3.102328 21.413825 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208112 4.655126 21.446768 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230668 3.144886 24.866759 ( 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 0.008511 6.213619 21.480745 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208167 7.775880 21.447690 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.222614 6.216190 24.831893 ( 0.0000, 0.0000, 0.0000) 69 O 3.351297 6.201719 26.523970 ( 0.0000, 0.0000, 0.0000) 70 O 3.228694 3.148607 26.554973 ( 0.0000, 0.0000, 0.0000) 71 O 3.228024 -0.039897 26.557331 ( 0.0000, 0.0000, 0.0000) 72 O 2.020630 1.554253 24.659590 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.030243 7.805836 24.588900 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.030188 4.622174 24.586734 ( 0.0000, 0.0000, 2.8000) 75 O 0.434027 6.208046 27.136093 ( 0.0000, 0.0000, 0.0000) 76 H -0.374337 6.206989 27.695122 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:03:05 -1.95 +inf -537.360055 3 1 -0.1984 iter: 2 12:04:07 -1.66 -2.21 -595.820392 3 1 +2.6992 iter: 3 12:05:10 -1.80 -1.29 -537.151760 36 1 +0.6280 iter: 4 12:06:12 -2.46 -2.33 -536.844132 3 1 -0.1814 iter: 5 12:07:15 -2.94 -2.67 -536.848984 3 1 -0.3399 iter: 6 12:08:17 -3.34 -2.71 -536.792639 3 1 -0.4474 iter: 7 12:09:20 -3.74 -3.05 -536.778730 3 1 -0.4330 iter: 8 12:10:22 -4.08 -3.09 -536.840565 3 1 -0.4953 iter: 9 12:11:24 -4.37 -2.79 -536.777445 3 1 -0.4568 iter: 10 12:12:27 -4.45 -3.22 -536.777135 2 1 -0.4797 iter: 11 12:13:29 -4.64 -3.36 -536.777111 3 1 -0.4737 iter: 12 12:14:32 -4.84 -3.31 -536.778698 3 1 -0.5019 iter: 13 12:15:35 -4.86 -3.22 -536.775161 3 1 -0.4995 iter: 14 12:16:37 -5.25 -3.67 -536.785086 3 1 -0.5152 iter: 15 12:17:40 -5.06 -3.41 -536.773994 3 1 -0.4964 iter: 16 12:18:42 -5.36 -3.38 -536.776947 2 1 -0.5086 iter: 17 12:19:44 -5.82 -3.77 -536.776954 2 1 -0.5086 iter: 18 12:20:47 -6.11 -3.78 -536.778271 2 1 -0.5129 iter: 19 12:21:49 -6.13 -3.90 -536.780064 2 1 -0.5093 iter: 20 12:22:51 -6.15 -3.72 -536.778509 2 1 -0.5114 iter: 21 12:23:55 -6.18 -4.09 -536.779942 2 1 -0.5156 iter: 22 12:24:57 -6.43 -4.19 -536.779566 2 1 -0.5155 iter: 23 12:26:00 -6.55 -4.26 -536.780197 2 1 -0.5172 iter: 24 12:27:02 -6.56 -4.36 -536.781214 2 1 -0.5194 iter: 25 12:28:05 -6.56 -4.46 -536.781239 2 1 -0.5201 iter: 26 12:29:08 -6.68 -4.64 -536.781708 2 1 -0.5220 iter: 27 12:30:10 -6.95 -4.70 -536.782031 2 1 -0.5225 iter: 28 12:31:13 -7.25 -4.61 -536.781982 2 1 -0.5230 iter: 29 12:32:16 -7.35 -4.81 -536.782200 1 1 -0.5234 iter: 30 12:33:19 -7.30 -4.80 -536.782502 2 1 -0.5235 iter: 31 12:34:21 -7.25 -4.88 -536.782478 2 1 -0.5231 iter: 32 12:35:24 -7.35 -4.74 -536.782833 2 1 -0.5240 iter: 33 12:36:26 -7.69 -4.83 -536.782893 2 1 -0.5242 Converged after 33 iterations. Dipole moment: (-64.631185, -54.362905, -0.161535) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.527386) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003948) 1 O ( 0.000000, 0.000000, -0.020639) 2 O ( 0.000000, 0.000000, 0.008156) 3 O ( 0.000000, 0.000000, 0.008225) 4 O ( 0.000000, 0.000000, 0.002816) 5 O ( 0.000000, 0.000000, -0.006391) 6 O ( 0.000000, 0.000000, 0.001097) 7 O ( 0.000000, 0.000000, 0.000927) 8 O ( 0.000000, 0.000000, 0.039765) 9 O ( 0.000000, 0.000000, 0.006331) 10 O ( 0.000000, 0.000000, 0.005440) 11 O ( 0.000000, 0.000000, 0.004523) 12 O ( 0.000000, 0.000000, -0.154928) 13 O ( 0.000000, 0.000000, -0.010210) 14 O ( 0.000000, 0.000000, 0.003899) 15 O ( 0.000000, 0.000000, -0.020650) 16 O ( 0.000000, 0.000000, 0.010653) 17 O ( 0.000000, 0.000000, 0.010680) 18 O ( 0.000000, 0.000000, 0.002711) 19 O ( 0.000000, 0.000000, -0.006317) 20 O ( 0.000000, 0.000000, 0.000596) 21 O ( 0.000000, 0.000000, 0.000460) 22 O ( 0.000000, 0.000000, 0.039214) 23 O ( 0.000000, 0.000000, 0.006395) 24 O ( 0.000000, 0.000000, -0.002359) 25 O ( 0.000000, 0.000000, -0.002263) 26 O ( 0.000000, 0.000000, -0.153193) 27 O ( 0.000000, 0.000000, 0.003630) 28 O ( 0.000000, 0.000000, 0.009132) 29 O ( 0.000000, 0.000000, 0.004048) 30 O ( 0.000000, 0.000000, -0.020018) 31 O ( 0.000000, 0.000000, 0.010658) 32 O ( 0.000000, 0.000000, 0.010682) 33 O ( 0.000000, 0.000000, 0.002421) 34 O ( 0.000000, 0.000000, -0.000540) 35 O ( 0.000000, 0.000000, 0.000592) 36 O ( 0.000000, 0.000000, 0.000461) 37 O ( 0.000000, 0.000000, 0.029851) 38 O ( 0.000000, 0.000000, 0.008288) 39 O ( 0.000000, 0.000000, -0.002336) 40 O ( 0.000000, 0.000000, -0.002253) 41 O ( 0.000000, 0.000000, 0.022634) 42 O ( 0.000000, 0.000000, 0.004436) 43 O ( 0.000000, 0.000000, 0.010169) 44 O ( 0.000000, 0.000000, -0.125629) 45 O ( 0.000000, 0.000000, -0.125557) 46 O ( 0.000000, 0.000000, -0.129963) 47 Ru ( 0.000000, 0.000000, 0.125797) 48 Ru ( 0.000000, 0.000000, -0.477090) 49 Ru ( 0.000000, 0.000000, 0.055724) 50 Ru ( 0.000000, 0.000000, -0.066458) 51 Ru ( 0.000000, 0.000000, 0.013120) 52 Ru ( 0.000000, 0.000000, 0.040309) 53 Ru ( 0.000000, 0.000000, 0.092922) 54 Ru ( 0.000000, 0.000000, -0.867980) 55 Ru ( 0.000000, 0.000000, 0.125690) 56 Ru ( 0.000000, 0.000000, -0.521812) 57 Ru ( 0.000000, 0.000000, 0.055534) 58 Ru ( 0.000000, 0.000000, -0.042624) 59 Ru ( 0.000000, 0.000000, 0.017387) 60 Ru ( 0.000000, 0.000000, 0.096898) 61 Ru ( 0.000000, 0.000000, 0.088287) 62 Ru ( 0.000000, 0.000000, 0.209832) 63 Ru ( 0.000000, 0.000000, -0.522350) 64 Ru ( 0.000000, 0.000000, 0.047214) 65 Ru ( 0.000000, 0.000000, -0.042241) 66 Ru ( 0.000000, 0.000000, -0.122164) 67 Ru ( 0.000000, 0.000000, 0.101295) 68 Ru ( 0.000000, 0.000000, 0.101316) 69 O ( 0.000000, 0.000000, 0.055114) 70 O ( 0.000000, 0.000000, 0.052582) 71 O ( 0.000000, 0.000000, 0.054681) 72 O ( 0.000000, 0.000000, -0.010903) 73 Ni ( 0.000000, 0.000000, 0.823936) 74 Ni ( 0.000000, 0.000000, 0.797828) 75 O ( 0.000000, 0.000000, -0.017501) 76 H ( 0.000000, 0.000000, 0.001271) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +415.040452 Potential: -575.629318 External: +0.000000 XC: -400.607856 Entropy (-ST): -1.703762 Local: +25.265711 -------------------------- Free energy: -537.634774 Extrapolated: -536.782893 Dipole-layer corrected work functions: 5.657949, 6.148033 eV Spin contamination: 3.659060 electrons Fermi level: -5.90299 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.01912 0.25386 -6.00211 0.24311 0 347 -5.96998 0.22049 -5.99076 0.23545 0 348 -5.88360 0.15056 -5.91706 0.17837 0 349 -5.84528 0.11986 -5.86359 0.13425 1 346 -5.98828 0.23372 -6.02660 0.25830 1 347 -5.91980 0.18064 -5.96715 0.21837 1 348 -5.87486 0.14338 -5.91617 0.17763 1 349 -5.83042 0.10871 -5.90997 0.17248 No gap Forces in eV/Ang: 0 O 0.00055 0.02205 -0.35876 1 O -0.00224 -0.00334 0.40412 2 O -0.46889 -0.00018 -0.66922 3 O 0.46802 -0.00015 -0.67011 4 O -0.01868 0.00347 -0.04051 5 O 0.00585 0.04110 0.20413 6 O -0.02728 -0.00102 -0.06009 7 O 0.03011 -0.00111 -0.04998 8 O -0.01801 -0.13618 0.03017 9 O -0.01649 -0.01000 0.04139 10 O 0.07356 0.00294 -0.00066 11 O -0.07873 -0.00588 -0.02082 12 O -0.00960 -0.16041 -0.00408 13 O 0.06111 -0.01240 0.00337 14 O 0.00054 -0.02599 -0.35890 15 O -0.00204 0.00491 0.40398 16 O -0.46766 -0.00033 -0.66977 17 O 0.46687 -0.00118 -0.67071 18 O -0.00803 0.00058 -0.04172 19 O 0.00268 -0.06263 0.20227 20 O -0.03235 -0.01029 -0.06728 21 O 0.03726 -0.00649 -0.04667 22 O -0.01413 0.13140 0.03069 23 O -0.01285 0.01463 0.03819 24 O 0.04029 0.08822 -0.03548 25 O -0.03686 0.09292 -0.04219 26 O 0.00458 0.14620 -0.01809 27 O 0.24285 0.00663 -0.01692 28 O -0.23770 -0.01553 0.00654 29 O -0.00132 -0.00190 -0.35354 30 O -0.00607 -0.00008 0.43058 31 O -0.46775 0.00035 -0.66989 32 O 0.46697 0.00118 -0.67088 33 O 0.00056 -0.00517 0.02554 34 O 0.00841 -0.01386 0.66949 35 O -0.03151 0.00727 -0.06915 36 O 0.03614 0.00380 -0.04810 37 O -0.00451 -0.00079 0.08756 38 O 0.02734 -0.00506 0.02763 39 O 0.04081 -0.02971 -0.04558 40 O -0.03383 -0.03958 -0.03335 41 O -0.03481 -0.00279 0.11836 42 O 0.28782 0.00168 -0.04025 43 O -0.24107 0.01309 0.01900 44 O -0.00021 -0.00656 1.48539 45 O -0.00024 0.00721 1.48492 46 O -0.00181 0.00037 1.48039 47 Ru -0.00011 0.00236 1.66326 48 Ru 0.00106 0.00019 -2.42275 49 Ru 0.00925 -0.01846 0.41351 50 Ru -0.00166 0.00359 -0.42200 51 Ru -0.01675 -0.12897 0.09671 52 Ru -0.01556 -0.00069 -0.03572 53 Ru -0.02058 0.12152 -0.13953 54 Ru -0.02087 0.00057 0.06835 55 Ru -0.00018 -0.00254 1.66344 56 Ru 0.00533 -0.00603 -2.42762 57 Ru 0.00853 0.00904 0.41830 58 Ru -0.00598 0.15408 -0.32856 59 Ru -0.01632 0.12917 0.08391 60 Ru 0.00300 -0.00916 0.00305 61 Ru -0.00737 -0.11593 -0.12616 62 Ru -0.00035 -0.00012 1.65577 63 Ru 0.00529 0.00549 -2.42898 64 Ru 0.01721 -0.00010 0.44828 65 Ru -0.00627 -0.15028 -0.32754 66 Ru 0.00535 0.00351 0.04203 67 Ru 0.00158 0.01002 -0.00409 68 Ru -0.00761 -0.02344 0.12481 69 O -0.01127 0.00356 -0.03604 70 O -0.00900 -0.01405 0.13484 71 O -0.01556 0.02923 0.14187 72 O -0.12193 -0.01121 0.01342 73 Ni -0.01925 0.23882 -0.04064 74 Ni -0.01601 -0.23329 -0.03164 75 O -0.02854 -0.00722 -0.09807 76 H -0.02933 -0.00630 -0.04451 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.204223 -0.004323 20.168585 ( 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 0.031882 0.065608 23.317191 ( 0.0000, 0.0000, 0.0000) 9 O 3.207595 0.018101 22.702202 ( 0.0000, 0.0000, 0.0000) 10 O 1.257425 1.551795 21.379238 ( 0.0000, 0.0000, 0.0000) 11 O 5.156866 1.550751 21.394364 ( 0.0000, 0.0000, 0.0000) 12 O 0.032256 0.072758 25.783088 ( 0.0000, 0.0000, 0.0000) 13 O 4.446560 1.553775 24.665208 ( 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 3.204535 3.109806 20.168723 ( 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 0.030781 3.037157 23.317415 ( 0.0000, 0.0000, 0.0000) 23 O 3.207416 3.085628 22.701201 ( 0.0000, 0.0000, 0.0000) 24 O 1.253872 4.656153 21.418000 ( 0.0000, 0.0000, 0.0000) 25 O 5.157562 4.652691 21.422463 ( 0.0000, 0.0000, 0.0000) 26 O 0.032381 3.033564 25.783751 ( 0.0000, 0.0000, 0.0000) 27 O 4.444430 4.639770 24.535824 ( 0.0000, 0.0000, 0.0000) 28 O 2.004183 4.669287 24.584014 ( 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 3.206541 6.215874 20.176290 ( 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 0.010845 6.214753 23.361189 ( 0.0000, 0.0000, 0.0000) 38 O 3.208365 6.215501 22.678529 ( 0.0000, 0.0000, 0.0000) 39 O 1.253969 7.769506 21.417944 ( 0.0000, 0.0000, 0.0000) 40 O 5.157760 7.774667 21.421566 ( 0.0000, 0.0000, 0.0000) 41 O -0.128787 6.212830 25.834132 ( 0.0000, 0.0000, 0.0000) 42 O 4.443530 7.791274 24.540809 ( 0.0000, 0.0000, 0.0000) 43 O 2.005322 7.760674 24.587852 ( 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 0.009789 -0.005101 21.418666 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205257 1.552219 21.449716 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233309 -0.033888 24.862529 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.035106 1.552721 24.687798 ( 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 0.009401 3.107244 21.418768 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208114 4.655233 21.447072 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.233093 3.141088 24.861840 ( 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 0.009037 6.213832 21.486856 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208210 7.775635 21.447267 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.224916 6.216289 24.825817 ( 0.0000, 0.0000, 0.0000) 69 O 3.348888 6.201360 26.517216 ( 0.0000, 0.0000, 0.0000) 70 O 3.231633 3.152787 26.553819 ( 0.0000, 0.0000, 0.0000) 71 O 3.231557 -0.043548 26.554646 ( 0.0000, 0.0000, 0.0000) 72 O 2.015659 1.553732 24.665582 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.031893 7.815992 24.589454 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.031577 4.613370 24.589183 ( 0.0000, 0.0000, 2.8000) 75 O 0.437519 6.211118 27.130023 ( 0.0000, 0.0000, 0.0000) 76 H -0.366739 6.207308 27.694209 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:38:46 -2.20 +inf -536.992276 3 1 -0.6325 iter: 2 12:39:49 -2.34 -2.58 -547.100704 4 1 +0.2204 iter: 3 12:40:52 -2.50 -1.57 -536.923061 3 1 -0.0434 iter: 4 12:41:55 -3.07 -2.47 -536.832452 3 1 -0.4718 iter: 5 12:42:58 -3.58 -2.77 -536.838583 3 1 -0.5682 iter: 6 12:44:01 -4.05 -2.90 -536.801855 3 1 -0.5632 iter: 7 12:45:02 -4.44 -3.21 -536.799218 3 1 -0.5562 iter: 8 12:46:05 -4.81 -3.11 -536.798690 3 1 -0.5628 iter: 9 12:47:07 -4.78 -3.25 -536.811282 3 1 -0.5766 iter: 10 12:48:10 -4.88 -3.14 -536.798563 3 1 -0.5664 iter: 11 12:49:12 -4.98 -3.61 -536.798140 2 1 -0.5715 iter: 12 12:50:14 -5.06 -3.71 -536.799447 2 1 -0.5663 iter: 13 12:51:18 -5.35 -3.57 -536.799429 3 1 -0.5823 iter: 14 12:52:20 -5.45 -3.53 -536.797337 3 1 -0.5750 iter: 15 12:53:22 -5.97 -3.94 -536.799906 2 1 -0.5786 iter: 16 12:54:25 -6.26 -3.77 -536.797234 2 1 -0.5731 iter: 17 12:55:28 -6.67 -4.05 -536.798068 2 1 -0.5760 iter: 18 12:56:30 -6.61 -4.12 -536.797765 2 1 -0.5755 iter: 19 12:57:33 -6.49 -4.22 -536.797898 2 1 -0.5794 iter: 20 12:58:35 -6.64 -4.05 -536.798140 2 1 -0.5767 iter: 21 12:59:38 -6.71 -4.16 -536.798332 2 1 -0.5789 iter: 22 13:00:40 -6.63 -4.46 -536.797438 2 1 -0.5773 iter: 23 13:01:42 -6.90 -4.23 -536.798390 2 1 -0.5800 iter: 24 13:02:45 -7.20 -4.68 -536.798155 2 1 -0.5795 iter: 25 13:03:47 -7.45 -4.57 -536.798304 1 1 -0.5799 Converged after 25 iterations. Dipole moment: (-64.788648, -53.325598, -0.163529) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.574263) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004403) 1 O ( 0.000000, 0.000000, -0.021231) 2 O ( 0.000000, 0.000000, 0.009869) 3 O ( 0.000000, 0.000000, 0.009923) 4 O ( 0.000000, 0.000000, 0.002609) 5 O ( 0.000000, 0.000000, -0.006397) 6 O ( 0.000000, 0.000000, 0.001337) 7 O ( 0.000000, 0.000000, 0.001163) 8 O ( 0.000000, 0.000000, 0.038939) 9 O ( 0.000000, 0.000000, 0.005779) 10 O ( 0.000000, 0.000000, 0.005660) 11 O ( 0.000000, 0.000000, 0.004757) 12 O ( 0.000000, 0.000000, -0.150108) 13 O ( 0.000000, 0.000000, -0.010662) 14 O ( 0.000000, 0.000000, 0.004350) 15 O ( 0.000000, 0.000000, -0.021240) 16 O ( 0.000000, 0.000000, 0.011942) 17 O ( 0.000000, 0.000000, 0.011960) 18 O ( 0.000000, 0.000000, 0.002544) 19 O ( 0.000000, 0.000000, -0.006311) 20 O ( 0.000000, 0.000000, 0.000748) 21 O ( 0.000000, 0.000000, 0.000632) 22 O ( 0.000000, 0.000000, 0.038517) 23 O ( 0.000000, 0.000000, 0.005774) 24 O ( 0.000000, 0.000000, -0.002336) 25 O ( 0.000000, 0.000000, -0.002260) 26 O ( 0.000000, 0.000000, -0.148983) 27 O ( 0.000000, 0.000000, 0.002974) 28 O ( 0.000000, 0.000000, 0.008375) 29 O ( 0.000000, 0.000000, 0.004190) 30 O ( 0.000000, 0.000000, -0.020194) 31 O ( 0.000000, 0.000000, 0.011948) 32 O ( 0.000000, 0.000000, 0.011964) 33 O ( 0.000000, 0.000000, 0.002274) 34 O ( 0.000000, 0.000000, -0.000878) 35 O ( 0.000000, 0.000000, 0.000752) 36 O ( 0.000000, 0.000000, 0.000638) 37 O ( 0.000000, 0.000000, 0.027962) 38 O ( 0.000000, 0.000000, 0.007902) 39 O ( 0.000000, 0.000000, -0.002334) 40 O ( 0.000000, 0.000000, -0.002279) 41 O ( 0.000000, 0.000000, 0.019615) 42 O ( 0.000000, 0.000000, 0.003719) 43 O ( 0.000000, 0.000000, 0.009213) 44 O ( 0.000000, 0.000000, -0.130374) 45 O ( 0.000000, 0.000000, -0.130353) 46 O ( 0.000000, 0.000000, -0.132120) 47 Ru ( 0.000000, 0.000000, 0.152198) 48 Ru ( 0.000000, 0.000000, -0.517294) 49 Ru ( 0.000000, 0.000000, 0.063104) 50 Ru ( 0.000000, 0.000000, -0.069766) 51 Ru ( 0.000000, 0.000000, 0.011591) 52 Ru ( 0.000000, 0.000000, 0.036291) 53 Ru ( 0.000000, 0.000000, 0.088627) 54 Ru ( 0.000000, 0.000000, -0.851714) 55 Ru ( 0.000000, 0.000000, 0.151958) 56 Ru ( 0.000000, 0.000000, -0.533675) 57 Ru ( 0.000000, 0.000000, 0.062937) 58 Ru ( 0.000000, 0.000000, -0.046748) 59 Ru ( 0.000000, 0.000000, 0.016469) 60 Ru ( 0.000000, 0.000000, 0.094085) 61 Ru ( 0.000000, 0.000000, 0.084532) 62 Ru ( 0.000000, 0.000000, 0.220761) 63 Ru ( 0.000000, 0.000000, -0.534033) 64 Ru ( 0.000000, 0.000000, 0.052246) 65 Ru ( 0.000000, 0.000000, -0.046338) 66 Ru ( 0.000000, 0.000000, -0.118432) 67 Ru ( 0.000000, 0.000000, 0.098298) 68 Ru ( 0.000000, 0.000000, 0.099037) 69 O ( 0.000000, 0.000000, 0.052712) 70 O ( 0.000000, 0.000000, 0.050227) 71 O ( 0.000000, 0.000000, 0.052106) 72 O ( 0.000000, 0.000000, -0.011244) 73 Ni ( 0.000000, 0.000000, 0.800027) 74 Ni ( 0.000000, 0.000000, 0.776944) 75 O ( 0.000000, 0.000000, -0.019420) 76 H ( 0.000000, 0.000000, 0.001250) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +413.098050 Potential: -573.959154 External: +0.000000 XC: -400.375447 Entropy (-ST): -1.701703 Local: +25.289098 -------------------------- Free energy: -537.649156 Extrapolated: -536.798304 Dipole-layer corrected work functions: 5.657748, 6.153883 eV Spin contamination: 3.664342 electrons Fermi level: -5.90582 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.02003 0.25269 -6.00746 0.24476 0 347 -5.97529 0.22234 -5.99843 0.23877 0 348 -5.88922 0.15287 -5.92265 0.18066 0 349 -5.85103 0.12212 -5.86949 0.13672 1 346 -5.99247 0.23467 -6.03203 0.25980 1 347 -5.92264 0.18066 -5.97275 0.22045 1 348 -5.87484 0.14106 -5.92023 0.17866 1 349 -5.82996 0.10632 -5.90983 0.17001 No gap Forces in eV/Ang: 0 O 0.00028 0.02284 -0.35930 1 O -0.00113 -0.00553 0.40684 2 O -0.47162 -0.00010 -0.67047 3 O 0.47099 -0.00009 -0.67115 4 O 0.00067 -0.00043 -0.03577 5 O 0.00578 0.03699 0.25110 6 O -0.02744 -0.00121 -0.06083 7 O 0.02901 -0.00105 -0.05385 8 O -0.00909 -0.10356 -0.01040 9 O -0.01283 -0.00289 0.00534 10 O 0.01746 0.00207 -0.01919 11 O -0.02074 -0.00292 -0.01990 12 O 0.00130 -0.03664 0.07701 13 O -0.03212 -0.00275 -0.02977 14 O 0.00034 -0.02647 -0.35949 15 O -0.00134 0.00644 0.40678 16 O -0.46703 -0.00092 -0.67109 17 O 0.46636 -0.00177 -0.67182 18 O 0.00293 0.00088 -0.03469 19 O 0.00331 -0.05832 0.24955 20 O -0.03317 -0.00887 -0.06675 21 O 0.03716 -0.00389 -0.04851 22 O -0.00679 0.10734 -0.01285 23 O -0.01283 0.00259 0.00259 24 O 0.00131 -0.00447 -0.00959 25 O -0.00230 0.00094 -0.00568 26 O 0.00078 0.03545 0.07543 27 O 0.04808 0.00350 -0.01588 28 O -0.06306 0.00116 0.00256 29 O -0.00171 -0.00191 -0.35767 30 O -0.00602 0.00031 0.42714 31 O -0.46708 0.00087 -0.67112 32 O 0.46647 0.00172 -0.67187 33 O 0.00199 -0.00143 -0.01628 34 O 0.00873 -0.01279 0.66800 35 O -0.03339 0.00646 -0.06725 36 O 0.03700 0.00145 -0.04915 37 O -0.01068 0.00045 0.02261 38 O 0.00668 0.00078 -0.01590 39 O 0.00047 0.00746 -0.01272 40 O -0.00331 0.01436 -0.00726 41 O -0.01552 -0.00517 0.01817 42 O 0.04517 -0.00202 -0.00384 43 O -0.07055 -0.00656 0.00837 44 O -0.00025 -0.00302 1.48524 45 O -0.00025 0.00357 1.48505 46 O -0.00166 0.00037 1.48422 47 Ru -0.00014 0.00216 1.66058 48 Ru 0.00050 0.00011 -2.43296 49 Ru 0.00488 -0.01466 0.41435 50 Ru 0.00058 0.00291 -0.39914 51 Ru -0.00307 -0.02849 0.00618 52 Ru -0.00388 -0.00309 -0.00076 53 Ru -0.01170 0.00768 0.01927 54 Ru -0.00888 -0.00187 0.04442 55 Ru -0.00017 -0.00230 1.66076 56 Ru 0.00489 -0.00520 -2.42623 57 Ru 0.00573 0.00789 0.41494 58 Ru -0.00424 0.15839 -0.30511 59 Ru -0.00310 0.03144 0.00148 60 Ru 0.00076 -0.00193 0.00503 61 Ru -0.00814 -0.01098 0.01614 62 Ru -0.00046 -0.00013 1.65490 63 Ru 0.00477 0.00485 -2.42652 64 Ru 0.01692 -0.00182 0.46266 65 Ru -0.00406 -0.15418 -0.30450 66 Ru 0.00100 0.00118 -0.00665 67 Ru 0.00007 0.00352 0.00517 68 Ru -0.00961 -0.00387 0.05310 69 O 0.00539 -0.00170 0.01772 70 O -0.01145 -0.01962 -0.00045 71 O -0.01431 0.02443 0.00258 72 O 0.00667 -0.00239 -0.03227 73 Ni -0.01004 0.04875 -0.04388 74 Ni -0.00879 -0.05080 -0.04616 75 O -0.02135 -0.01264 -0.00237 76 H -0.02612 -0.00410 -0.01483 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.204266 -0.004369 20.168290 ( 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 0.031762 0.065276 23.317337 ( 0.0000, 0.0000, 0.0000) 9 O 3.207401 0.018084 22.702197 ( 0.0000, 0.0000, 0.0000) 10 O 1.257647 1.551821 21.378876 ( 0.0000, 0.0000, 0.0000) 11 O 5.156593 1.550720 21.394033 ( 0.0000, 0.0000, 0.0000) 12 O 0.032301 0.072514 25.783506 ( 0.0000, 0.0000, 0.0000) 13 O 4.446584 1.553742 24.665113 ( 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 3.204600 3.109853 20.168454 ( 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 0.030694 3.037561 23.317518 ( 0.0000, 0.0000, 0.0000) 23 O 3.207218 3.085610 22.701120 ( 0.0000, 0.0000, 0.0000) 24 O 1.253933 4.656001 21.417864 ( 0.0000, 0.0000, 0.0000) 25 O 5.157496 4.652616 21.422396 ( 0.0000, 0.0000, 0.0000) 26 O 0.032384 3.033824 25.784151 ( 0.0000, 0.0000, 0.0000) 27 O 4.444799 4.639861 24.535619 ( 0.0000, 0.0000, 0.0000) 28 O 2.003488 4.669332 24.584036 ( 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 3.206570 6.215857 20.176240 ( 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 0.010626 6.214754 23.361351 ( 0.0000, 0.0000, 0.0000) 38 O 3.208401 6.215524 22.678270 ( 0.0000, 0.0000, 0.0000) 39 O 1.254012 7.769687 21.417774 ( 0.0000, 0.0000, 0.0000) 40 O 5.157676 7.774924 21.421464 ( 0.0000, 0.0000, 0.0000) 41 O -0.128925 6.212734 25.834247 ( 0.0000, 0.0000, 0.0000) 42 O 4.443839 7.791193 24.540802 ( 0.0000, 0.0000, 0.0000) 43 O 2.004519 7.760513 24.588009 ( 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 0.009759 -0.005394 21.418844 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205220 1.552171 21.449569 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233126 -0.033670 24.862649 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.034958 1.552707 24.687740 ( 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 0.009366 3.107574 21.418890 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208120 4.655261 21.447023 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.232954 3.140841 24.861904 ( 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 0.009046 6.213855 21.486735 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208206 7.775629 21.447230 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.224757 6.216223 24.826372 ( 0.0000, 0.0000, 0.0000) 69 O 3.349004 6.201342 26.517685 ( 0.0000, 0.0000, 0.0000) 70 O 3.231438 3.152465 26.553984 ( 0.0000, 0.0000, 0.0000) 71 O 3.231314 -0.043176 26.554870 ( 0.0000, 0.0000, 0.0000) 72 O 2.015297 1.553716 24.665438 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.031753 7.816530 24.589245 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.031455 4.612782 24.588921 ( 0.0000, 0.0000, 2.8000) 75 O 0.437276 6.210911 27.130105 ( 0.0000, 0.0000, 0.0000) 76 H -0.367174 6.207254 27.694029 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:06:07 -4.25 +inf -536.963250 3 1 -0.5259 iter: 2 13:07:10 -2.45 -2.53 -555.008504 3 1 +1.1615 iter: 3 13:08:13 -2.54 -1.47 -536.736215 3 1 -0.0581 iter: 4 13:09:16 -3.15 -2.87 -536.808655 3 1 -0.4002 iter: 5 13:10:19 -3.68 -3.00 -536.807498 3 1 -0.5455 iter: 6 13:11:20 -4.07 -3.34 -536.798199 3 1 -0.5680 iter: 7 13:12:24 -4.51 -3.54 -536.798680 2 1 -0.5825 iter: 8 13:13:26 -4.90 -3.60 -536.798180 2 1 -0.5868 iter: 9 13:14:29 -5.35 -3.71 -536.797901 2 1 -0.5812 iter: 10 13:15:31 -5.56 -3.66 -536.799014 2 1 -0.5764 iter: 11 13:16:33 -5.96 -3.93 -536.800686 3 1 -0.5844 iter: 12 13:17:36 -6.50 -4.05 -536.798476 2 1 -0.5787 iter: 13 13:18:39 -6.97 -4.29 -536.798590 2 1 -0.5780 iter: 14 13:19:41 -6.89 -4.38 -536.798924 2 1 -0.5783 iter: 15 13:20:43 -7.13 -4.51 -536.798674 2 1 -0.5776 iter: 16 13:21:46 -7.27 -4.69 -536.798769 2 1 -0.5783 iter: 17 13:22:48 -7.24 -4.77 -536.798845 2 1 -0.5798 iter: 18 13:23:51 -7.58 -4.61 -536.798890 2 1 -0.5795 Converged after 18 iterations. Dipole moment: (-64.753715, -53.318300, -0.164049) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.575344) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004587) 1 O ( 0.000000, 0.000000, -0.021244) 2 O ( 0.000000, 0.000000, 0.010603) 3 O ( 0.000000, 0.000000, 0.010655) 4 O ( 0.000000, 0.000000, 0.002539) 5 O ( 0.000000, 0.000000, -0.006362) 6 O ( 0.000000, 0.000000, 0.001420) 7 O ( 0.000000, 0.000000, 0.001247) 8 O ( 0.000000, 0.000000, 0.038516) 9 O ( 0.000000, 0.000000, 0.005519) 10 O ( 0.000000, 0.000000, 0.005607) 11 O ( 0.000000, 0.000000, 0.004719) 12 O ( 0.000000, 0.000000, -0.147689) 13 O ( 0.000000, 0.000000, -0.010583) 14 O ( 0.000000, 0.000000, 0.004534) 15 O ( 0.000000, 0.000000, -0.021255) 16 O ( 0.000000, 0.000000, 0.012404) 17 O ( 0.000000, 0.000000, 0.012421) 18 O ( 0.000000, 0.000000, 0.002477) 19 O ( 0.000000, 0.000000, -0.006282) 20 O ( 0.000000, 0.000000, 0.000806) 21 O ( 0.000000, 0.000000, 0.000690) 22 O ( 0.000000, 0.000000, 0.038101) 23 O ( 0.000000, 0.000000, 0.005520) 24 O ( 0.000000, 0.000000, -0.002322) 25 O ( 0.000000, 0.000000, -0.002242) 26 O ( 0.000000, 0.000000, -0.146683) 27 O ( 0.000000, 0.000000, 0.002932) 28 O ( 0.000000, 0.000000, 0.008252) 29 O ( 0.000000, 0.000000, 0.004185) 30 O ( 0.000000, 0.000000, -0.020080) 31 O ( 0.000000, 0.000000, 0.012411) 32 O ( 0.000000, 0.000000, 0.012426) 33 O ( 0.000000, 0.000000, 0.002212) 34 O ( 0.000000, 0.000000, -0.000982) 35 O ( 0.000000, 0.000000, 0.000811) 36 O ( 0.000000, 0.000000, 0.000697) 37 O ( 0.000000, 0.000000, 0.027856) 38 O ( 0.000000, 0.000000, 0.007641) 39 O ( 0.000000, 0.000000, -0.002320) 40 O ( 0.000000, 0.000000, -0.002264) 41 O ( 0.000000, 0.000000, 0.019723) 42 O ( 0.000000, 0.000000, 0.003640) 43 O ( 0.000000, 0.000000, 0.009040) 44 O ( 0.000000, 0.000000, -0.131230) 45 O ( 0.000000, 0.000000, -0.131223) 46 O ( 0.000000, 0.000000, -0.132056) 47 Ru ( 0.000000, 0.000000, 0.163953) 48 Ru ( 0.000000, 0.000000, -0.529016) 49 Ru ( 0.000000, 0.000000, 0.065993) 50 Ru ( 0.000000, 0.000000, -0.071219) 51 Ru ( 0.000000, 0.000000, 0.011295) 52 Ru ( 0.000000, 0.000000, 0.033494) 53 Ru ( 0.000000, 0.000000, 0.088112) 54 Ru ( 0.000000, 0.000000, -0.842272) 55 Ru ( 0.000000, 0.000000, 0.163697) 56 Ru ( 0.000000, 0.000000, -0.535401) 57 Ru ( 0.000000, 0.000000, 0.065834) 58 Ru ( 0.000000, 0.000000, -0.048239) 59 Ru ( 0.000000, 0.000000, 0.016143) 60 Ru ( 0.000000, 0.000000, 0.091657) 61 Ru ( 0.000000, 0.000000, 0.084051) 62 Ru ( 0.000000, 0.000000, 0.223178) 63 Ru ( 0.000000, 0.000000, -0.535637) 64 Ru ( 0.000000, 0.000000, 0.054223) 65 Ru ( 0.000000, 0.000000, -0.047845) 66 Ru ( 0.000000, 0.000000, -0.114808) 67 Ru ( 0.000000, 0.000000, 0.095713) 68 Ru ( 0.000000, 0.000000, 0.099328) 69 O ( 0.000000, 0.000000, 0.052599) 70 O ( 0.000000, 0.000000, 0.049944) 71 O ( 0.000000, 0.000000, 0.051826) 72 O ( 0.000000, 0.000000, -0.011151) 73 Ni ( 0.000000, 0.000000, 0.788802) 74 Ni ( 0.000000, 0.000000, 0.767131) 75 O ( 0.000000, 0.000000, -0.019084) 76 H ( 0.000000, 0.000000, 0.001237) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +412.975355 Potential: -573.878437 External: +0.000000 XC: -400.334010 Entropy (-ST): -1.701842 Local: +25.289124 -------------------------- Free energy: -537.649810 Extrapolated: -536.798890 Dipole-layer corrected work functions: 5.656632, 6.154342 eV Spin contamination: 3.668372 electrons Fermi level: -5.90549 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.01886 0.25218 -6.00753 0.24502 0 347 -5.97454 0.22203 -5.99826 0.23887 0 348 -5.88833 0.15240 -5.92289 0.18113 0 349 -5.85243 0.12346 -5.86955 0.13704 1 346 -5.99202 0.23459 -6.03134 0.25959 1 347 -5.92338 0.18154 -5.97302 0.22090 1 348 -5.87395 0.14060 -5.91986 0.17863 1 349 -5.82830 0.10536 -5.90816 0.16889 No gap Forces in eV/Ang: 0 O 0.00026 0.02333 -0.35816 1 O -0.00119 -0.00594 0.40642 2 O -0.47261 -0.00010 -0.66899 3 O 0.47197 -0.00008 -0.66969 4 O -0.00063 -0.00084 -0.02940 5 O 0.00552 0.03748 0.25108 6 O -0.02692 -0.00127 -0.06031 7 O 0.02859 -0.00100 -0.05365 8 O -0.00901 -0.09732 -0.01609 9 O -0.01160 -0.00511 0.00946 10 O 0.01102 0.00282 -0.01187 11 O -0.01498 -0.00252 -0.01546 12 O 0.00118 -0.03183 0.07293 13 O -0.03488 -0.00265 -0.02584 14 O 0.00034 -0.02694 -0.35832 15 O -0.00140 0.00690 0.40639 16 O -0.46704 -0.00121 -0.66962 17 O 0.46637 -0.00206 -0.67037 18 O 0.00146 0.00061 -0.02694 19 O 0.00308 -0.05876 0.24928 20 O -0.03321 -0.00899 -0.06661 21 O 0.03723 -0.00391 -0.04837 22 O -0.00704 0.09877 -0.01738 23 O -0.01170 0.00497 0.00593 24 O -0.00051 -0.00067 -0.00714 25 O -0.00084 0.00324 -0.00452 26 O 0.00124 0.02987 0.07064 27 O 0.03571 0.00104 -0.01695 28 O -0.04631 0.00166 0.00147 29 O -0.00174 -0.00191 -0.35703 30 O -0.00604 0.00027 0.42444 31 O -0.46707 0.00115 -0.66967 32 O 0.46646 0.00200 -0.67043 33 O 0.00225 -0.00073 -0.01379 34 O 0.00871 -0.01255 0.66538 35 O -0.03339 0.00658 -0.06682 36 O 0.03706 0.00139 -0.04891 37 O -0.00803 0.00012 0.01333 38 O 0.00752 0.00070 -0.00398 39 O -0.00094 0.00445 -0.01078 40 O -0.00132 0.01113 -0.00631 41 O -0.01177 -0.00552 0.01612 42 O 0.03313 -0.00000 -0.00526 43 O -0.05073 -0.00606 0.00635 44 O -0.00025 -0.00127 1.48797 45 O -0.00024 0.00185 1.48775 46 O -0.00167 0.00034 1.48883 47 Ru -0.00013 0.00198 1.66285 48 Ru 0.00049 0.00009 -2.43271 49 Ru 0.00515 -0.01431 0.41510 50 Ru 0.00035 0.00285 -0.39540 51 Ru -0.00283 -0.01271 0.00321 52 Ru -0.00373 -0.00193 -0.00083 53 Ru -0.01231 -0.00071 0.01965 54 Ru -0.00932 -0.00008 0.05456 55 Ru -0.00016 -0.00211 1.66303 56 Ru 0.00492 -0.00487 -2.42213 57 Ru 0.00590 0.00742 0.41590 58 Ru -0.00441 0.15844 -0.30363 59 Ru -0.00277 0.01609 -0.00013 60 Ru 0.00079 -0.00813 0.00733 61 Ru -0.00828 -0.00354 0.01597 62 Ru -0.00044 -0.00014 1.65759 63 Ru 0.00478 0.00452 -2.42243 64 Ru 0.01697 -0.00172 0.46380 65 Ru -0.00427 -0.15417 -0.30278 66 Ru 0.00062 0.00151 -0.00295 67 Ru 0.00020 0.00886 0.00711 68 Ru -0.01179 -0.00314 0.04433 69 O 0.00395 -0.00054 0.01674 70 O -0.01085 -0.02033 -0.00229 71 O -0.01396 0.02495 0.00078 72 O 0.01179 -0.00222 -0.02857 73 Ni -0.01249 0.04042 -0.03596 74 Ni -0.01049 -0.04235 -0.03864 75 O -0.02802 -0.01292 0.00180 76 H -0.02674 -0.00424 -0.01381 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.204772 -0.004758 20.166476 ( 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 0.030765 0.063334 23.317533 ( 0.0000, 0.0000, 0.0000) 9 O 3.205757 0.017636 22.701966 ( 0.0000, 0.0000, 0.0000) 10 O 1.258819 1.552096 21.375758 ( 0.0000, 0.0000, 0.0000) 11 O 5.154981 1.550548 21.391143 ( 0.0000, 0.0000, 0.0000) 12 O 0.032662 0.072451 25.787848 ( 0.0000, 0.0000, 0.0000) 13 O 4.445398 1.553485 24.663963 ( 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 3.205205 3.110117 20.167049 ( 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 0.029963 3.040009 23.317396 ( 0.0000, 0.0000, 0.0000) 23 O 3.205500 3.085598 22.699913 ( 0.0000, 0.0000, 0.0000) 24 O 1.254015 4.654259 21.417135 ( 0.0000, 0.0000, 0.0000) 25 O 5.157350 4.651418 21.422269 ( 0.0000, 0.0000, 0.0000) 26 O 0.032178 3.034156 25.788216 ( 0.0000, 0.0000, 0.0000) 27 O 4.445156 4.640783 24.533634 ( 0.0000, 0.0000, 0.0000) 28 O 2.000099 4.670069 24.583706 ( 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 3.206849 6.215805 20.175607 ( 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 0.008537 6.214689 23.360892 ( 0.0000, 0.0000, 0.0000) 38 O 3.208543 6.215752 22.676726 ( 0.0000, 0.0000, 0.0000) 39 O 1.253944 7.771706 21.416723 ( 0.0000, 0.0000, 0.0000) 40 O 5.157439 7.777469 21.420922 ( 0.0000, 0.0000, 0.0000) 41 O -0.129100 6.211712 25.834860 ( 0.0000, 0.0000, 0.0000) 42 O 4.443659 7.790281 24.540568 ( 0.0000, 0.0000, 0.0000) 43 O 2.000541 7.758650 24.589241 ( 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 0.009585 -0.005831 21.419299 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205057 1.551768 21.448529 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.231304 -0.033191 24.864268 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033659 1.552783 24.688938 ( 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 0.009183 3.108340 21.419027 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208167 4.654944 21.446846 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231552 3.139999 24.862845 ( 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 0.009011 6.214022 21.485318 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208182 7.776065 21.447210 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.223054 6.215734 24.830963 ( 0.0000, 0.0000, 0.0000) 69 O 3.350078 6.201362 26.521947 ( 0.0000, 0.0000, 0.0000) 70 O 3.229599 3.149401 26.555490 ( 0.0000, 0.0000, 0.0000) 71 O 3.229004 -0.039804 26.557061 ( 0.0000, 0.0000, 0.0000) 72 O 2.013684 1.553663 24.663679 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.030246 7.818779 24.588057 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.030182 4.609989 24.587048 ( 0.0000, 0.0000, 2.8000) 75 O 0.434372 6.208904 27.131678 ( 0.0000, 0.0000, 0.0000) 76 H -0.371635 6.206789 27.692852 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:26:12 -3.06 +inf -536.963258 3 1 -0.3937 iter: 2 13:27:14 -2.16 -2.43 -558.655351 2 1 +2.3149 iter: 3 13:28:17 -2.22 -1.46 -536.786776 3 1 +0.1339 iter: 4 13:29:20 -2.92 -2.68 -536.845712 3 1 -0.2717 iter: 5 13:30:22 -3.35 -2.72 -536.813709 3 1 -0.5136 iter: 6 13:31:25 -3.70 -3.17 -536.805936 3 1 -0.5690 iter: 7 13:32:28 -4.06 -3.46 -536.798768 3 1 -0.5649 iter: 8 13:33:30 -4.69 -3.62 -536.809811 2 1 -0.5977 iter: 9 13:34:33 -5.11 -3.32 -536.800622 3 1 -0.5861 iter: 10 13:35:35 -5.36 -3.75 -536.800700 2 1 -0.5953 iter: 11 13:36:37 -5.72 -3.86 -536.801623 2 1 -0.5971 iter: 12 13:37:39 -5.85 -3.83 -536.801844 2 1 -0.6031 iter: 13 13:38:41 -5.88 -3.99 -536.798851 3 1 -0.5951 iter: 14 13:39:44 -6.17 -3.92 -536.799818 2 1 -0.5994 iter: 15 13:40:46 -6.34 -4.03 -536.800628 2 1 -0.6018 iter: 16 13:41:48 -6.78 -4.31 -536.801117 2 1 -0.6032 iter: 17 13:42:51 -7.05 -4.38 -536.800633 2 1 -0.6031 iter: 18 13:43:53 -7.33 -4.30 -536.800939 2 1 -0.6044 iter: 19 13:44:56 -7.41 -4.50 -536.801220 2 1 -0.6054 Converged after 19 iterations. Dipole moment: (-64.482320, -53.440940, -0.165607) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.599419) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004830) 1 O ( 0.000000, 0.000000, -0.021445) 2 O ( 0.000000, 0.000000, 0.011223) 3 O ( 0.000000, 0.000000, 0.011280) 4 O ( 0.000000, 0.000000, 0.002522) 5 O ( 0.000000, 0.000000, -0.006555) 6 O ( 0.000000, 0.000000, 0.001473) 7 O ( 0.000000, 0.000000, 0.001299) 8 O ( 0.000000, 0.000000, 0.038867) 9 O ( 0.000000, 0.000000, 0.005462) 10 O ( 0.000000, 0.000000, 0.005571) 11 O ( 0.000000, 0.000000, 0.004705) 12 O ( 0.000000, 0.000000, -0.150555) 13 O ( 0.000000, 0.000000, -0.010564) 14 O ( 0.000000, 0.000000, 0.004779) 15 O ( 0.000000, 0.000000, -0.021458) 16 O ( 0.000000, 0.000000, 0.012797) 17 O ( 0.000000, 0.000000, 0.012817) 18 O ( 0.000000, 0.000000, 0.002435) 19 O ( 0.000000, 0.000000, -0.006475) 20 O ( 0.000000, 0.000000, 0.000841) 21 O ( 0.000000, 0.000000, 0.000713) 22 O ( 0.000000, 0.000000, 0.038324) 23 O ( 0.000000, 0.000000, 0.005464) 24 O ( 0.000000, 0.000000, -0.002365) 25 O ( 0.000000, 0.000000, -0.002237) 26 O ( 0.000000, 0.000000, -0.149258) 27 O ( 0.000000, 0.000000, 0.002397) 28 O ( 0.000000, 0.000000, 0.007840) 29 O ( 0.000000, 0.000000, 0.004278) 30 O ( 0.000000, 0.000000, -0.020206) 31 O ( 0.000000, 0.000000, 0.012806) 32 O ( 0.000000, 0.000000, 0.012823) 33 O ( 0.000000, 0.000000, 0.002111) 34 O ( 0.000000, 0.000000, -0.001116) 35 O ( 0.000000, 0.000000, 0.000842) 36 O ( 0.000000, 0.000000, 0.000717) 37 O ( 0.000000, 0.000000, 0.027277) 38 O ( 0.000000, 0.000000, 0.007680) 39 O ( 0.000000, 0.000000, -0.002347) 40 O ( 0.000000, 0.000000, -0.002261) 41 O ( 0.000000, 0.000000, 0.018216) 42 O ( 0.000000, 0.000000, 0.003099) 43 O ( 0.000000, 0.000000, 0.008629) 44 O ( 0.000000, 0.000000, -0.132633) 45 O ( 0.000000, 0.000000, -0.132586) 46 O ( 0.000000, 0.000000, -0.132699) 47 Ru ( 0.000000, 0.000000, 0.173291) 48 Ru ( 0.000000, 0.000000, -0.538841) 49 Ru ( 0.000000, 0.000000, 0.067716) 50 Ru ( 0.000000, 0.000000, -0.072695) 51 Ru ( 0.000000, 0.000000, 0.011403) 52 Ru ( 0.000000, 0.000000, 0.031758) 53 Ru ( 0.000000, 0.000000, 0.089424) 54 Ru ( 0.000000, 0.000000, -0.852517) 55 Ru ( 0.000000, 0.000000, 0.173006) 56 Ru ( 0.000000, 0.000000, -0.537677) 57 Ru ( 0.000000, 0.000000, 0.067584) 58 Ru ( 0.000000, 0.000000, -0.049377) 59 Ru ( 0.000000, 0.000000, 0.016172) 60 Ru ( 0.000000, 0.000000, 0.090828) 61 Ru ( 0.000000, 0.000000, 0.085425) 62 Ru ( 0.000000, 0.000000, 0.224081) 63 Ru ( 0.000000, 0.000000, -0.538068) 64 Ru ( 0.000000, 0.000000, 0.055056) 65 Ru ( 0.000000, 0.000000, -0.048955) 66 Ru ( 0.000000, 0.000000, -0.113934) 67 Ru ( 0.000000, 0.000000, 0.095061) 68 Ru ( 0.000000, 0.000000, 0.101522) 69 O ( 0.000000, 0.000000, 0.053631) 70 O ( 0.000000, 0.000000, 0.050550) 71 O ( 0.000000, 0.000000, 0.052350) 72 O ( 0.000000, 0.000000, -0.011168) 73 Ni ( 0.000000, 0.000000, 0.783016) 74 Ni ( 0.000000, 0.000000, 0.761076) 75 O ( 0.000000, 0.000000, -0.019379) 76 H ( 0.000000, 0.000000, 0.001227) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +411.908643 Potential: -573.002328 External: +0.000000 XC: -400.144822 Entropy (-ST): -1.701018 Local: +25.287796 -------------------------- Free energy: -537.651729 Extrapolated: -536.801220 Dipole-layer corrected work functions: 5.656646, 6.159083 eV Spin contamination: 3.689283 electrons Fermi level: -5.90786 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.01940 0.25104 -6.01312 0.24709 0 347 -5.97631 0.22158 -6.00421 0.24127 0 348 -5.88889 0.15090 -5.92553 0.18135 0 349 -5.85560 0.12408 -5.87350 0.13831 1 346 -5.99257 0.23332 -6.03386 0.25967 1 347 -5.92633 0.18201 -5.97622 0.22151 1 348 -5.87491 0.13945 -5.92299 0.17925 1 349 -5.82955 0.10454 -5.90881 0.16745 No gap Forces in eV/Ang: 0 O 0.00041 0.02389 -0.35800 1 O -0.00143 -0.00672 0.40556 2 O -0.47278 -0.00011 -0.66957 3 O 0.47205 -0.00010 -0.67033 4 O -0.01280 0.00213 -0.00762 5 O 0.00576 0.03800 0.24904 6 O -0.02601 -0.00119 -0.06342 7 O 0.02804 -0.00080 -0.05557 8 O -0.01171 -0.06264 -0.01190 9 O -0.00789 0.00067 0.01270 10 O -0.02995 0.00164 0.01879 11 O 0.01467 -0.00021 0.00228 12 O -0.00535 0.00501 0.01520 13 O -0.03514 -0.00138 -0.01242 14 O 0.00053 -0.02751 -0.35812 15 O -0.00162 0.00797 0.40542 16 O -0.46644 -0.00141 -0.67006 17 O 0.46572 -0.00229 -0.67088 18 O -0.00882 -0.00171 -0.00605 19 O 0.00211 -0.05778 0.24656 20 O -0.03261 -0.00845 -0.06882 21 O 0.03714 -0.00361 -0.04934 22 O -0.01292 0.05270 -0.00688 23 O -0.00498 0.00019 0.01106 24 O -0.00176 0.03175 -0.00215 25 O -0.00109 0.02714 -0.00706 26 O -0.00158 -0.00513 0.01271 27 O -0.02963 -0.02885 0.00847 28 O 0.02760 -0.01256 0.02745 29 O -0.00174 -0.00170 -0.35722 30 O -0.00618 0.00002 0.42200 31 O -0.46649 0.00138 -0.67015 32 O 0.46583 0.00226 -0.67098 33 O 0.00108 0.00068 -0.00038 34 O 0.00873 -0.01194 0.66442 35 O -0.03247 0.00572 -0.06939 36 O 0.03654 0.00070 -0.05032 37 O 0.00656 0.00284 -0.01718 38 O 0.00507 0.00024 0.00435 39 O 0.00175 -0.01703 -0.00223 40 O 0.00139 -0.01927 -0.00373 41 O -0.01219 -0.00469 -0.02107 42 O -0.02424 0.02515 0.01720 43 O 0.03203 0.01169 0.02377 44 O -0.00025 -0.00016 1.48589 45 O -0.00022 0.00077 1.48557 46 O -0.00170 0.00035 1.48807 47 Ru -0.00012 0.00175 1.66231 48 Ru 0.00058 0.00014 -2.43724 49 Ru 0.00594 -0.01454 0.40240 50 Ru -0.00011 0.00229 -0.39546 51 Ru -0.00104 0.02926 -0.02122 52 Ru -0.00610 -0.00025 0.00275 53 Ru -0.00766 -0.04461 0.01529 54 Ru -0.01182 -0.00292 0.08150 55 Ru -0.00016 -0.00191 1.66242 56 Ru 0.00514 -0.00452 -2.42320 57 Ru 0.00665 0.00684 0.40617 58 Ru -0.00534 0.15532 -0.30616 59 Ru -0.00312 -0.02225 -0.02087 60 Ru 0.00005 0.00263 0.00344 61 Ru -0.00381 0.03737 0.01245 62 Ru -0.00039 -0.00011 1.65692 63 Ru 0.00499 0.00412 -2.42409 64 Ru 0.01706 -0.00127 0.46055 65 Ru -0.00506 -0.15075 -0.30501 66 Ru 0.00010 0.00561 0.02219 67 Ru -0.00052 0.00043 0.00178 68 Ru -0.01024 -0.00139 0.01497 69 O -0.00589 0.00308 -0.01495 70 O -0.00812 -0.01796 -0.02935 71 O -0.01288 0.02453 -0.02607 72 O 0.02541 -0.00074 -0.01703 73 Ni -0.01817 -0.00586 0.00357 74 Ni -0.01514 0.00606 0.00242 75 O -0.00754 -0.00724 -0.00995 76 H -0.04040 -0.00576 -0.00120 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.204796 -0.004825 20.165996 ( 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 0.030359 0.062577 23.317498 ( 0.0000, 0.0000, 0.0000) 9 O 3.205202 0.017554 22.701860 ( 0.0000, 0.0000, 0.0000) 10 O 1.258642 1.552170 21.374993 ( 0.0000, 0.0000, 0.0000) 11 O 5.154842 1.550518 21.390291 ( 0.0000, 0.0000, 0.0000) 12 O 0.032679 0.073063 25.789034 ( 0.0000, 0.0000, 0.0000) 13 O 4.444586 1.553411 24.663450 ( 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 3.205292 3.110147 20.166696 ( 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 0.029608 3.040790 23.317336 ( 0.0000, 0.0000, 0.0000) 23 O 3.204962 3.085521 22.699471 ( 0.0000, 0.0000, 0.0000) 24 O 1.253985 4.654046 21.416957 ( 0.0000, 0.0000, 0.0000) 25 O 5.157338 4.651285 21.422214 ( 0.0000, 0.0000, 0.0000) 26 O 0.032025 3.033687 25.789290 ( 0.0000, 0.0000, 0.0000) 27 O 4.444298 4.640697 24.533294 ( 0.0000, 0.0000, 0.0000) 28 O 1.999933 4.670127 24.583952 ( 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 3.206930 6.215804 20.175405 ( 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 0.007956 6.214710 23.360224 ( 0.0000, 0.0000, 0.0000) 38 O 3.208545 6.215825 22.676149 ( 0.0000, 0.0000, 0.0000) 39 O 1.253914 7.772191 21.416485 ( 0.0000, 0.0000, 0.0000) 40 O 5.157438 7.778005 21.420791 ( 0.0000, 0.0000, 0.0000) 41 O -0.129136 6.211343 25.834592 ( 0.0000, 0.0000, 0.0000) 42 O 4.442730 7.790304 24.540815 ( 0.0000, 0.0000, 0.0000) 43 O 2.000276 7.758219 24.589973 ( 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 0.009550 -0.005427 21.418947 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204971 1.551626 21.448319 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.230703 -0.033779 24.864879 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033164 1.552749 24.690216 ( 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 0.009118 3.108107 21.418605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208175 4.655019 21.446778 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231100 3.140406 24.863216 ( 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 0.008986 6.214131 21.485105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208163 7.776079 21.447185 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.222465 6.215584 24.832399 ( 0.0000, 0.0000, 0.0000) 69 O 3.350337 6.201422 26.522966 ( 0.0000, 0.0000, 0.0000) 70 O 3.228953 3.148320 26.555622 ( 0.0000, 0.0000, 0.0000) 71 O 3.228162 -0.038583 26.557463 ( 0.0000, 0.0000, 0.0000) 72 O 2.013632 1.553666 24.662901 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.029614 7.818794 24.587962 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.029645 4.609804 24.586715 ( 0.0000, 0.0000, 2.8000) 75 O 0.433625 6.208249 27.132009 ( 0.0000, 0.0000, 0.0000) 76 H -0.373536 6.206596 27.692648 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:47:18 -4.04 +inf -536.801958 3 1 -0.5726 iter: 2 13:48:20 -4.15 -3.21 -536.910019 3 1 -0.6037 iter: 3 13:49:24 -4.08 -2.57 -536.867988 3 1 -0.6956 iter: 4 13:50:26 -4.44 -2.84 -536.802588 3 1 -0.6231 iter: 5 13:51:30 -5.24 -4.03 -536.801945 2 1 -0.6141 iter: 6 13:52:32 -5.64 -4.21 -536.801094 2 1 -0.6091 iter: 7 13:53:35 -6.28 -4.11 -536.802458 2 1 -0.6112 iter: 8 13:54:38 -6.55 -4.30 -536.802731 2 1 -0.6115 iter: 9 13:55:40 -6.84 -4.23 -536.801737 2 1 -0.6090 iter: 10 13:56:43 -6.93 -4.45 -536.802006 2 1 -0.6097 iter: 11 13:57:45 -6.89 -4.55 -536.802225 2 1 -0.6081 iter: 12 13:58:48 -7.07 -4.33 -536.801942 2 1 -0.6080 iter: 13 13:59:51 -7.57 -4.66 -536.801972 2 1 -0.6082 Converged after 13 iterations. Dipole moment: (-64.371312, -53.514479, -0.164932) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.608348) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005038) 1 O ( 0.000000, 0.000000, -0.021480) 2 O ( 0.000000, 0.000000, 0.011744) 3 O ( 0.000000, 0.000000, 0.011804) 4 O ( 0.000000, 0.000000, 0.002533) 5 O ( 0.000000, 0.000000, -0.006736) 6 O ( 0.000000, 0.000000, 0.001508) 7 O ( 0.000000, 0.000000, 0.001332) 8 O ( 0.000000, 0.000000, 0.039477) 9 O ( 0.000000, 0.000000, 0.005374) 10 O ( 0.000000, 0.000000, 0.005575) 11 O ( 0.000000, 0.000000, 0.004712) 12 O ( 0.000000, 0.000000, -0.153561) 13 O ( 0.000000, 0.000000, -0.010699) 14 O ( 0.000000, 0.000000, 0.004984) 15 O ( 0.000000, 0.000000, -0.021492) 16 O ( 0.000000, 0.000000, 0.013175) 17 O ( 0.000000, 0.000000, 0.013197) 18 O ( 0.000000, 0.000000, 0.002432) 19 O ( 0.000000, 0.000000, -0.006661) 20 O ( 0.000000, 0.000000, 0.000863) 21 O ( 0.000000, 0.000000, 0.000728) 22 O ( 0.000000, 0.000000, 0.038897) 23 O ( 0.000000, 0.000000, 0.005381) 24 O ( 0.000000, 0.000000, -0.002370) 25 O ( 0.000000, 0.000000, -0.002219) 26 O ( 0.000000, 0.000000, -0.152062) 27 O ( 0.000000, 0.000000, 0.002106) 28 O ( 0.000000, 0.000000, 0.007564) 29 O ( 0.000000, 0.000000, 0.004386) 30 O ( 0.000000, 0.000000, -0.020188) 31 O ( 0.000000, 0.000000, 0.013186) 32 O ( 0.000000, 0.000000, 0.013204) 33 O ( 0.000000, 0.000000, 0.002082) 34 O ( 0.000000, 0.000000, -0.001214) 35 O ( 0.000000, 0.000000, 0.000863) 36 O ( 0.000000, 0.000000, 0.000730) 37 O ( 0.000000, 0.000000, 0.027400) 38 O ( 0.000000, 0.000000, 0.007564) 39 O ( 0.000000, 0.000000, -0.002346) 40 O ( 0.000000, 0.000000, -0.002239) 41 O ( 0.000000, 0.000000, 0.017846) 42 O ( 0.000000, 0.000000, 0.002823) 43 O ( 0.000000, 0.000000, 0.008364) 44 O ( 0.000000, 0.000000, -0.134135) 45 O ( 0.000000, 0.000000, -0.134057) 46 O ( 0.000000, 0.000000, -0.133814) 47 Ru ( 0.000000, 0.000000, 0.180882) 48 Ru ( 0.000000, 0.000000, -0.546874) 49 Ru ( 0.000000, 0.000000, 0.069238) 50 Ru ( 0.000000, 0.000000, -0.074357) 51 Ru ( 0.000000, 0.000000, 0.012803) 52 Ru ( 0.000000, 0.000000, 0.030643) 53 Ru ( 0.000000, 0.000000, 0.090795) 54 Ru ( 0.000000, 0.000000, -0.864278) 55 Ru ( 0.000000, 0.000000, 0.180544) 56 Ru ( 0.000000, 0.000000, -0.541674) 57 Ru ( 0.000000, 0.000000, 0.069116) 58 Ru ( 0.000000, 0.000000, -0.050450) 59 Ru ( 0.000000, 0.000000, 0.017602) 60 Ru ( 0.000000, 0.000000, 0.090261) 61 Ru ( 0.000000, 0.000000, 0.086776) 62 Ru ( 0.000000, 0.000000, 0.226533) 63 Ru ( 0.000000, 0.000000, -0.542264) 64 Ru ( 0.000000, 0.000000, 0.055922) 65 Ru ( 0.000000, 0.000000, -0.049994) 66 Ru ( 0.000000, 0.000000, -0.113300) 67 Ru ( 0.000000, 0.000000, 0.094677) 68 Ru ( 0.000000, 0.000000, 0.103976) 69 O ( 0.000000, 0.000000, 0.055250) 70 O ( 0.000000, 0.000000, 0.051591) 71 O ( 0.000000, 0.000000, 0.053411) 72 O ( 0.000000, 0.000000, -0.011319) 73 Ni ( 0.000000, 0.000000, 0.781130) 74 Ni ( 0.000000, 0.000000, 0.758371) 75 O ( 0.000000, 0.000000, -0.019285) 76 H ( 0.000000, 0.000000, 0.001225) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +412.040619 Potential: -573.119798 External: +0.000000 XC: -400.153917 Entropy (-ST): -1.700678 Local: +25.281463 -------------------------- Free energy: -537.652311 Extrapolated: -536.801972 Dipole-layer corrected work functions: 5.657036, 6.157424 eV Spin contamination: 3.720250 electrons Fermi level: -5.90723 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.01817 0.25068 -6.01359 0.24779 0 347 -5.97530 0.22130 -6.00454 0.24191 0 348 -5.88817 0.15083 -5.92539 0.18176 0 349 -5.85563 0.12459 -5.87323 0.13860 1 346 -5.99133 0.23289 -6.03322 0.25967 1 347 -5.92613 0.18237 -5.97598 0.22180 1 348 -5.87456 0.13968 -5.92297 0.17976 1 349 -5.82916 0.10473 -5.90688 0.16638 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=348, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 0.02357 -0.35871 1 O -0.00140 -0.00692 0.40659 2 O -0.47255 -0.00011 -0.66942 3 O 0.47179 -0.00009 -0.67017 4 O -0.01527 0.00325 -0.00233 5 O 0.00586 0.03879 0.24568 6 O -0.02600 -0.00115 -0.06497 7 O 0.02801 -0.00075 -0.05707 8 O -0.01297 -0.05702 -0.01130 9 O -0.00707 0.00048 0.00918 10 O -0.02582 0.00154 0.02195 11 O 0.00980 0.00086 0.00426 12 O -0.00710 -0.00197 0.01435 13 O -0.02624 -0.00180 -0.00844 14 O 0.00058 -0.02705 -0.35886 15 O -0.00161 0.00828 0.40636 16 O -0.46602 -0.00151 -0.66987 17 O 0.46528 -0.00241 -0.67069 18 O -0.01122 -0.00208 -0.00061 19 O 0.00194 -0.05802 0.24348 20 O -0.03289 -0.00842 -0.07040 21 O 0.03752 -0.00351 -0.05074 22 O -0.01496 0.04651 -0.00569 23 O -0.00387 0.00117 0.00799 24 O -0.00209 0.03290 -0.00395 25 O -0.00150 0.02701 -0.01073 26 O -0.00313 0.00089 0.01142 27 O -0.01907 -0.02245 0.01029 28 O 0.01926 -0.00782 0.02675 29 O -0.00173 -0.00167 -0.35823 30 O -0.00619 -0.00008 0.42196 31 O -0.46610 0.00149 -0.66998 32 O 0.46541 0.00238 -0.67081 33 O 0.00049 0.00092 0.00022 34 O 0.00883 -0.01144 0.66479 35 O -0.03259 0.00559 -0.07113 36 O 0.03672 0.00048 -0.05191 37 O 0.00591 0.00289 -0.01028 38 O 0.00520 0.00043 0.00769 39 O 0.00203 -0.01741 -0.00326 40 O 0.00094 -0.02088 -0.00649 41 O -0.01420 -0.00478 -0.01143 42 O -0.01539 0.01851 0.01902 43 O 0.02407 0.00695 0.02459 44 O -0.00025 0.00038 1.48555 45 O -0.00021 0.00023 1.48522 46 O -0.00171 0.00036 1.48866 47 Ru -0.00011 0.00142 1.66102 48 Ru 0.00057 0.00022 -2.43917 49 Ru 0.00611 -0.01469 0.40124 50 Ru -0.00031 0.00213 -0.39805 51 Ru -0.00327 0.00984 -0.01529 52 Ru -0.00819 0.00121 0.00054 53 Ru -0.00675 -0.01649 -0.00478 54 Ru -0.00942 -0.00177 0.05052 55 Ru -0.00016 -0.00155 1.66113 56 Ru 0.00518 -0.00433 -2.42378 57 Ru 0.00692 0.00682 0.40572 58 Ru -0.00559 0.15524 -0.30758 59 Ru -0.00343 -0.00231 -0.01362 60 Ru -0.00009 -0.00278 0.00062 61 Ru -0.00526 0.00917 -0.00776 62 Ru -0.00037 -0.00013 1.65585 63 Ru 0.00503 0.00385 -2.42490 64 Ru 0.01715 -0.00120 0.45995 65 Ru -0.00531 -0.15065 -0.30633 66 Ru -0.00045 0.00535 0.01277 67 Ru 0.00039 0.00514 -0.00066 68 Ru -0.00714 -0.00124 -0.01031 69 O -0.00404 0.00373 -0.00047 70 O -0.00631 -0.01582 -0.01376 71 O -0.01159 0.02186 -0.01154 72 O 0.01497 -0.00134 -0.01279 73 Ni -0.01588 -0.00487 0.00350 74 Ni -0.01402 0.00439 0.00254 75 O -0.03364 -0.00517 -0.00739 76 H -0.01685 -0.00575 -0.01606 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O O Ni O ORu O ONi O O O O Ru ORu O O OOu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru Ru 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 3.204424 -0.004948 20.164653 ( 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 0.028961 0.059407 23.317461 ( 0.0000, 0.0000, 0.0000) 9 O 3.203586 0.017373 22.701913 ( 0.0000, 0.0000, 0.0000) 10 O 1.257830 1.552408 21.373630 ( 0.0000, 0.0000, 0.0000) 11 O 5.154449 1.550445 21.388247 ( 0.0000, 0.0000, 0.0000) 12 O 0.032567 0.073885 25.792030 ( 0.0000, 0.0000, 0.0000) 13 O 4.442563 1.553153 24.662249 ( 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 3.205199 3.110239 20.165710 ( 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 0.028294 3.043776 23.317368 ( 0.0000, 0.0000, 0.0000) 23 O 3.203476 3.085379 22.698686 ( 0.0000, 0.0000, 0.0000) 24 O 1.253981 4.654432 21.416257 ( 0.0000, 0.0000, 0.0000) 25 O 5.157138 4.651754 21.421636 ( 0.0000, 0.0000, 0.0000) 26 O 0.031641 3.033126 25.791939 ( 0.0000, 0.0000, 0.0000) 27 O 4.442562 4.640020 24.532637 ( 0.0000, 0.0000, 0.0000) 28 O 1.999171 4.670100 24.585297 ( 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 3.207147 6.215810 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 0.006637 6.214839 23.358736 ( 0.0000, 0.0000, 0.0000) 38 O 3.208756 6.216024 22.674934 ( 0.0000, 0.0000, 0.0000) 39 O 1.254013 7.772885 21.415636 ( 0.0000, 0.0000, 0.0000) 40 O 5.157312 7.778794 21.420142 ( 0.0000, 0.0000, 0.0000) 41 O -0.129812 6.210307 25.833971 ( 0.0000, 0.0000, 0.0000) 42 O 4.440849 7.790747 24.541910 ( 0.0000, 0.0000, 0.0000) 43 O 1.999304 7.757295 24.592446 ( 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 0.009314 -0.004825 21.418170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204476 1.551328 21.447606 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.229026 -0.034844 24.865775 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031668 1.552632 24.693724 ( 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 0.008827 3.108135 21.417670 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208194 4.655056 21.446533 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229809 3.140844 24.863458 ( 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 0.008929 6.214550 21.484890 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.208138 7.776312 21.447007 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.220832 6.215141 24.835403 ( 0.0000, 0.0000, 0.0000) 69 O 3.350932 6.201640 26.525912 ( 0.0000, 0.0000, 0.0000) 70 O 3.227186 3.145189 26.555981 ( 0.0000, 0.0000, 0.0000) 71 O 3.225761 -0.034922 26.558514 ( 0.0000, 0.0000, 0.0000) 72 O 2.013053 1.553608 24.660975 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.027658 7.819476 24.587823 ( 0.0000, 0.0000, 2.8000) 74 Ni 0.027954 4.608684 24.585987 ( 0.0000, 0.0000, 2.8000) 75 O 0.430429 6.206477 27.132599 ( 0.0000, 0.0000, 0.0000) 76 H -0.378291 6.205955 27.691344 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:02:11 -3.22 +inf -536.980843 3 1 -0.5853 iter: 2 14:03:15 -2.37 -2.51 -556.335029 3 1 +1.2460 iter: 3 14:04:17 -2.44 -1.46 -536.736006 3 1 -0.0546 iter: 4 14:05:20 -3.04 -2.81 -536.806007 3 1 -0.4298 iter: 5 14:06:23 -3.58 -3.04 -536.807719 3 1 -0.5804 iter: 6 14:07:26 -3.99 -3.38 -536.801082 3 1 -0.6030 iter: 7 14:08:29 -4.43 -3.48 -536.801071 2 1 -0.6121 iter: 8 14:09:31 -4.82 -3.48 -536.802053 2 1 -0.6212 iter: 9 14:10:33 -5.24 -3.68 -536.802114 2 1 -0.6149 iter: 10 14:11:36 -5.47 -3.78 -536.803303 3 1 -0.6081 iter: 11 14:12:38 -5.98 -3.68 -536.802402 2 1 -0.6103 iter: 12 14:13:41 -6.30 -4.06 -536.800767 2 1 -0.6056 iter: 13 14:14:44 -6.17 -3.80 -536.803418 2 1 -0.6126 iter: 14 14:15:46 -6.23 -4.05 -536.802759 2 1 -0.6107 iter: 15 14:16:48 -6.41 -4.15 -536.802294 2 1 -0.6102 iter: 16 14:17:50 -6.71 -4.43 -536.802452 2 1 -0.6117 iter: 17 14:18:53 -6.91 -4.55 -536.802484 2 1 -0.6131 iter: 18 14:19:56 -7.34 -4.42 -536.802526 2 1 -0.6129 iter: 19 14:20:58 -7.69 -4.69 -536.802660 2 1 -0.6133 Converged after 19 iterations. Dipole moment: (-64.004794, -53.647383, -0.165616) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.610817) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005151) 1 O ( 0.000000, 0.000000, -0.021390) 2 O ( 0.000000, 0.000000, 0.011985) 3 O ( 0.000000, 0.000000, 0.012047) 4 O ( 0.000000, 0.000000, 0.002467) 5 O ( 0.000000, 0.000000, -0.006724) 6 O ( 0.000000, 0.000000, 0.001509) 7 O ( 0.000000, 0.000000, 0.001335) 8 O ( 0.000000, 0.000000, 0.039750) 9 O ( 0.000000, 0.000000, 0.005385) 10 O ( 0.000000, 0.000000, 0.005519) 11 O ( 0.000000, 0.000000, 0.004695) 12 O ( 0.000000, 0.000000, -0.154275) 13 O ( 0.000000, 0.000000, -0.010830) 14 O ( 0.000000, 0.000000, 0.005095) 15 O ( 0.000000, 0.000000, -0.021400) 16 O ( 0.000000, 0.000000, 0.013273) 17 O ( 0.000000, 0.000000, 0.013296) 18 O ( 0.000000, 0.000000, 0.002338) 19 O ( 0.000000, 0.000000, -0.006662) 20 O ( 0.000000, 0.000000, 0.000877) 21 O ( 0.000000, 0.000000, 0.000736) 22 O ( 0.000000, 0.000000, 0.039036) 23 O ( 0.000000, 0.000000, 0.005377) 24 O ( 0.000000, 0.000000, -0.002332) 25 O ( 0.000000, 0.000000, -0.002155) 26 O ( 0.000000, 0.000000, -0.152610) 27 O ( 0.000000, 0.000000, 0.002290) 28 O ( 0.000000, 0.000000, 0.007781) 29 O ( 0.000000, 0.000000, 0.004410) 30 O ( 0.000000, 0.000000, -0.020061) 31 O ( 0.000000, 0.000000, 0.013287) 32 O ( 0.000000, 0.000000, 0.013306) 33 O ( 0.000000, 0.000000, 0.001966) 34 O ( 0.000000, 0.000000, -0.001282) 35 O ( 0.000000, 0.000000, 0.000873) 36 O ( 0.000000, 0.000000, 0.000734) 37 O ( 0.000000, 0.000000, 0.027671) 38 O ( 0.000000, 0.000000, 0.007588) 39 O ( 0.000000, 0.000000, -0.002298) 40 O ( 0.000000, 0.000000, -0.002167) 41 O ( 0.000000, 0.000000, 0.017540) 42 O ( 0.000000, 0.000000, 0.003081) 43 O ( 0.000000, 0.000000, 0.008607) 44 O ( 0.000000, 0.000000, -0.133591) 45 O ( 0.000000, 0.000000, -0.133459) 46 O ( 0.000000, 0.000000, -0.132929) 47 Ru ( 0.000000, 0.000000, 0.185611) 48 Ru ( 0.000000, 0.000000, -0.548440) 49 Ru ( 0.000000, 0.000000, 0.069937) 50 Ru ( 0.000000, 0.000000, -0.075459) 51 Ru ( 0.000000, 0.000000, 0.013964) 52 Ru ( 0.000000, 0.000000, 0.029466) 53 Ru ( 0.000000, 0.000000, 0.090163) 54 Ru ( 0.000000, 0.000000, -0.871356) 55 Ru ( 0.000000, 0.000000, 0.185183) 56 Ru ( 0.000000, 0.000000, -0.539924) 57 Ru ( 0.000000, 0.000000, 0.069834) 58 Ru ( 0.000000, 0.000000, -0.050939) 59 Ru ( 0.000000, 0.000000, 0.018822) 60 Ru ( 0.000000, 0.000000, 0.088955) 61 Ru ( 0.000000, 0.000000, 0.086236) 62 Ru ( 0.000000, 0.000000, 0.226251) 63 Ru ( 0.000000, 0.000000, -0.540849) 64 Ru ( 0.000000, 0.000000, 0.056281) 65 Ru ( 0.000000, 0.000000, -0.050440) 66 Ru ( 0.000000, 0.000000, -0.112715) 67 Ru ( 0.000000, 0.000000, 0.093662) 68 Ru ( 0.000000, 0.000000, 0.105261) 69 O ( 0.000000, 0.000000, 0.055621) 70 O ( 0.000000, 0.000000, 0.051205) 71 O ( 0.000000, 0.000000, 0.052932) 72 O ( 0.000000, 0.000000, -0.011509) 73 Ni ( 0.000000, 0.000000, 0.781662) 74 Ni ( 0.000000, 0.000000, 0.757133) 75 O ( 0.000000, 0.000000, -0.019117) 76 H ( 0.000000, 0.000000, 0.001201) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +411.839799 Potential: -572.955456 External: +0.000000 XC: -400.110609 Entropy (-ST): -1.701101 Local: +25.274156 -------------------------- Free energy: -537.653210 Extrapolated: -536.802660 Dipole-layer corrected work functions: 5.656587, 6.159052 eV Spin contamination: 3.731020 electrons Fermi level: -5.90782 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.01851 0.25052 -6.01498 0.24830 0 347 -5.97495 0.22060 -6.00537 0.24207 0 348 -5.88797 0.15018 -5.92636 0.18207 0 349 -5.85676 0.12502 -5.87400 0.13875 1 346 -5.99019 0.23168 -6.03357 0.25953 1 347 -5.92707 0.18266 -5.97679 0.22197 1 348 -5.87426 0.13896 -5.92420 0.18029 1 349 -5.83021 0.10506 -5.90703 0.16601 Gap: 0.017 eV Transition (v -> c): (s=1, k=2, n=348, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00055 0.02338 -0.35918 1 O -0.00111 -0.00719 0.40440 2 O -0.47276 -0.00014 -0.66970 3 O 0.47198 -0.00012 -0.67042 4 O -0.01846 0.00533 0.01665 5 O 0.00613 0.04089 0.23959 6 O -0.02503 -0.00118 -0.06531 7 O 0.02692 -0.00052 -0.05787 8 O -0.01384 -0.01849 -0.00414 9 O -0.00173 0.00120 0.00355 10 O -0.01984 0.00115 0.03446 11 O 0.00481 0.00601 0.01752 12 O -0.01422 0.00316 0.00506 13 O -0.00700 -0.00324 0.00134 14 O 0.00067 -0.02643 -0.35930 15 O -0.00146 0.00876 0.40397 16 O -0.46622 -0.00177 -0.66993 17 O 0.46541 -0.00271 -0.67075 18 O -0.01593 -0.00308 0.01856 19 O 0.00180 -0.05789 0.23800 20 O -0.03234 -0.00810 -0.07120 21 O 0.03723 -0.00283 -0.05129 22 O -0.01710 0.00665 -0.00249 23 O 0.00164 0.00254 0.00312 24 O -0.00543 0.03008 -0.00137 25 O -0.00009 0.02215 -0.01425 26 O -0.00976 -0.00680 0.00311 27 O -0.01691 -0.00625 0.01610 28 O 0.01037 0.00144 0.01629 29 O -0.00177 -0.00145 -0.35786 30 O -0.00628 -0.00029 0.41935 31 O -0.46631 0.00179 -0.67007 32 O 0.46559 0.00273 -0.67090 33 O -0.00093 0.00260 0.00602 34 O 0.00903 -0.00957 0.66270 35 O -0.03166 0.00523 -0.07199 36 O 0.03595 -0.00055 -0.05295 37 O 0.00662 0.00289 0.01241 38 O 0.00220 0.00122 0.02287 39 O -0.00068 -0.01939 0.00148 40 O 0.00049 -0.02607 -0.00837 41 O -0.01316 -0.00374 -0.02390 42 O -0.01614 0.00174 0.02286 43 O 0.01633 -0.00497 0.02483 44 O -0.00023 0.00076 1.48746 45 O -0.00017 -0.00017 1.48707 46 O -0.00173 0.00040 1.49124 47 Ru -0.00006 0.00124 1.66136 48 Ru 0.00038 0.00028 -2.43965 49 Ru 0.00543 -0.01467 0.39357 50 Ru -0.00063 0.00154 -0.40022 51 Ru -0.00519 -0.00844 0.00127 52 Ru -0.01107 0.00262 0.00856 53 Ru -0.00215 0.01083 0.00347 54 Ru -0.00645 -0.00045 -0.00512 55 Ru -0.00011 -0.00138 1.66140 56 Ru 0.00525 -0.00433 -2.42263 57 Ru 0.00664 0.00613 0.40078 58 Ru -0.00615 0.15626 -0.30886 59 Ru -0.00560 0.01624 0.00693 60 Ru -0.00194 -0.00413 0.00245 61 Ru -0.00519 -0.01783 0.00070 62 Ru -0.00033 -0.00009 1.65628 63 Ru 0.00505 0.00380 -2.42432 64 Ru 0.01713 -0.00074 0.45951 65 Ru -0.00586 -0.15183 -0.30761 66 Ru -0.00041 0.00610 0.00197 67 Ru 0.00055 0.00669 0.00249 68 Ru 0.00365 -0.00180 -0.01221 69 O -0.00378 0.00527 -0.01621 70 O 0.00103 -0.00222 -0.01249 71 O -0.00584 0.00407 -0.01340 72 O -0.01282 -0.00189 -0.00175 73 Ni -0.00746 -0.02276 0.01275 74 Ni -0.00792 0.02055 0.01266 75 O -0.02843 -0.00206 -0.00807 76 H -0.01570 -0.00594 -0.02159 Writing to Ni-AC-OOH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 13.746 13.746 0.1% | Symmetrize density: 0.000 0.000 0.0% | Forces: 158.887 158.887 0.7% | Hamiltonian: 6.668 0.004 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.007 0.007 0.0% | Communicate: 3.043 3.043 0.0% | Hartree integrate/restrict: 0.070 0.070 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.870 0.605 0.0% | Communicate bwd 0: 0.224 0.224 0.0% | Communicate bwd 1: 0.295 0.295 0.0% | Communicate fwd 0: 0.175 0.175 0.0% | Communicate fwd 1: 0.375 0.375 0.0% | fft: 0.091 0.091 0.0% | fft2: 0.105 0.105 0.0% | XC 3D grid: 1.664 1.664 0.0% | vbar: 0.006 0.006 0.0% | LCAO initialization: 48.769 4.908 0.0% | LCAO eigensolver: 24.463 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.677 6.677 0.0% | Orbital Layouts: 17.697 17.697 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 15.896 15.896 0.1% | Set positions (LCAO WFS): 3.502 2.780 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.362 0.362 0.0% | mktci: 0.354 0.354 0.0% | Redistribute: 0.014 0.014 0.0% | SCF-cycle: 21540.138 51.455 0.2% | Davidson: 21151.064 3846.989 17.3% |------| Apply hamiltonian: 521.388 521.388 2.3% || Subspace diag: 2984.621 0.230 0.0% | calc_h_matrix: 1215.771 795.148 3.6% || Apply hamiltonian: 420.624 420.624 1.9% || diagonalize: 201.789 201.789 0.9% | rotate_psi: 1566.831 1566.831 7.0% |--| calc. matrices: 8534.397 5884.544 26.4% |----------| Apply hamiltonian: 2649.853 2649.853 11.9% |----| diagonalize: 2124.413 2124.413 9.5% |---| rotate_psi: 3139.255 3139.255 14.1% |-----| Density: 48.318 0.012 0.0% | Atomic density matrices: 7.084 7.084 0.0% | Mix: 2.758 2.758 0.0% | Multipole moments: 0.438 0.438 0.0% | Pseudo density: 38.026 38.015 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 218.595 0.146 0.0% | Atomic: 0.192 0.189 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.223 0.223 0.0% | Communicate: 102.784 102.784 0.5% | Hartree integrate/restrict: 2.380 2.380 0.0% | Poisson: 56.045 20.411 0.1% | Communicate bwd 0: 7.625 7.625 0.0% | Communicate bwd 1: 8.026 8.026 0.0% | Communicate fwd 0: 5.907 5.907 0.0% | Communicate fwd 1: 7.717 7.717 0.0% | fft: 2.996 2.996 0.0% | fft2: 3.363 3.363 0.0% | XC 3D grid: 56.642 56.642 0.3% | vbar: 0.182 0.182 0.0% | Orthonormalize: 70.706 0.013 0.0% | calc_s_matrix: 11.252 11.252 0.1% | inverse-cholesky: 36.211 36.211 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 23.227 23.227 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 508.198 508.198 2.3% || ------------------------------------------------------------------- Total: 22276.423 100.0% Memory usage: 525.12 MiB Date: Mon Jun 6 14:21:15 2022