___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Sat Jun 11 02:41:52 2022 Arch: x86_64 Pid: 42550 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: -2814596.488686 Spin-polarized calculation. Magnetic moment: 8.400000 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: 104.65 MiB Calculator: 234.51 MiB Density: 6.63 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 226.06 MiB Arrays psit_nG: 148.01 MiB Eigensolver: 76.98 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1345 Number of bands in calculation: 421 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 421 bands from LCAO basis set ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197829 -0.000721 20.157111 ( 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 0.051864 -0.005238 23.387531 ( 0.0000, 0.0000, 0.0000) 9 O 3.194546 -0.001223 22.757496 ( 0.0000, 0.0000, 0.0000) 10 O 1.238119 1.543151 21.414239 ( 0.0000, 0.0000, 0.0000) 11 O 5.156693 1.541866 21.434109 ( 0.0000, 0.0000, 0.0000) 12 O 0.043641 -0.000710 25.765605 ( 0.0000, 0.0000, 0.0000) 13 O 4.462062 1.550584 24.671567 ( 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 3.198102 3.100597 20.164274 ( 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 0.038138 3.094473 23.366809 ( 0.0000, 0.0000, 0.0000) 23 O 3.178313 3.096122 22.594485 ( 0.0000, 0.0000, 0.0000) 24 O 1.240378 4.662876 21.400156 ( 0.0000, 0.0000, 0.0000) 25 O 5.146834 4.662380 21.419778 ( 0.0000, 0.0000, 0.0000) 26 O -0.036600 3.072364 25.864222 ( 0.0000, 0.0000, 0.0000) 27 O 4.401391 4.662335 24.721151 ( 0.0000, 0.0000, 0.0000) 28 O 2.019235 4.659120 24.969516 ( 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 3.198096 6.224239 20.164342 ( 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 0.036887 6.230252 23.368929 ( 0.0000, 0.0000, 0.0000) 38 O 3.177230 6.229116 22.597664 ( 0.0000, 0.0000, 0.0000) 39 O 1.238151 7.781146 21.413509 ( 0.0000, 0.0000, 0.0000) 40 O 5.155646 7.782970 21.433008 ( 0.0000, 0.0000, 0.0000) 41 O -0.031402 6.250996 25.868772 ( 0.0000, 0.0000, 0.0000) 42 O 4.461616 7.772117 24.686106 ( 0.0000, 0.0000, 0.0000) 43 O 2.025776 7.742635 24.732330 ( 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 0.001103 -0.001101 21.437140 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194503 1.517499 21.462415 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236169 -0.000462 24.937669 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046813 1.615731 24.725430 ( 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 -0.001983 3.110219 21.442764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193129 4.662776 21.419368 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002339 6.215163 21.443462 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193939 7.806456 21.463112 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.045787 7.707322 24.729969 ( 0.0000, 0.0000, 0.0000) 68 O 3.231513 0.012549 26.631033 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.278975 6.217353 24.542472 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.280425 3.105792 24.538132 ( 0.0000, 0.0000, 2.8000) 71 O 2.024165 1.583109 24.726543 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.095138 4.661264 24.642499 ( 0.0000, 0.0000, 2.8000) 73 O 2.255187 4.649928 26.427722 ( 0.0000, 0.0000, 0.0000) 74 H 1.329675 4.658009 26.767285 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:43:54 +0.45 +inf -665.691439 3 1 +0.0972 iter: 2 02:44:55 +0.10 -1.09 -965.380532 36 1 +0.0033 iter: 3 02:45:55 -0.11 -0.90 -680.924022 3 1 +1.2925 iter: 4 02:46:56 -0.92 -1.03 -565.415123 4 1 +0.7101 iter: 5 02:47:56 -0.42 -1.25 -731.064285 38 1 +0.9265 iter: 6 02:48:57 -0.74 -1.03 -536.766133 38 1 +3.4846 iter: 7 02:49:58 -1.18 -1.36 -593.209598 37 1 +6.2963 iter: 8 02:51:00 -1.38 -1.20 -535.435450 4 1 +5.6689 iter: 9 02:52:01 -1.22 -1.42 -534.600351 3 1 +2.5900 iter: 10 02:53:03 -1.70 -1.39 -528.538495 4 1 +3.1227 iter: 11 02:54:04 -1.94 -1.48 -530.240093 36 1 +4.1182 iter: 12 02:55:05 -1.91 -1.48 -525.295339 2 1 +3.2438 iter: 13 02:56:06 -1.98 -1.56 -522.979013 3 1 +3.4627 iter: 14 02:57:07 -2.31 -1.63 -526.121764 3 1 +3.5741 iter: 15 02:58:09 -2.69 -1.56 -523.283671 3 1 +3.9959 iter: 16 02:59:11 -2.27 -1.64 -527.326107 3 1 +3.9434 iter: 17 03:00:12 -2.19 -1.57 -527.189703 36 1 +2.8361 iter: 18 03:01:13 -2.18 -1.62 -531.253142 35 1 +3.9199 iter: 19 03:02:15 -1.93 -1.61 -522.963462 4 1 +3.3905 iter: 20 03:03:16 -2.15 -2.06 -525.577294 3 1 +2.6930 iter: 21 03:04:18 -2.35 -1.90 -522.783334 3 1 +3.0998 iter: 22 03:05:19 -2.79 -2.30 -522.930485 3 1 +3.5150 iter: 23 03:06:21 -3.03 -2.21 -522.816851 3 1 +3.0093 iter: 24 03:07:23 -3.14 -2.32 -523.083316 3 1 +2.7770 iter: 25 03:08:25 -3.59 -2.27 -522.791418 3 1 +2.7966 iter: 26 03:09:26 -3.74 -2.40 -522.719111 3 1 +2.8660 iter: 27 03:10:27 -3.57 -2.48 -522.610685 3 1 +2.9148 iter: 28 03:11:29 -3.42 -2.71 -522.682175 3 1 +2.8192 iter: 29 03:12:30 -3.63 -2.61 -522.587752 3 1 +2.9966 iter: 30 03:13:32 -4.02 -2.92 -522.595578 3 1 +3.0610 iter: 31 03:14:34 -4.31 -2.91 -522.614773 3 1 +2.9379 iter: 32 03:15:36 -4.47 -2.92 -522.604462 3 1 +2.9246 iter: 33 03:16:38 -4.55 -3.12 -522.599600 2 1 +2.9929 iter: 34 03:17:39 -5.08 -3.10 -522.600782 2 1 +2.9945 iter: 35 03:18:40 -5.19 -3.17 -522.604075 2 1 +2.9740 iter: 36 03:19:42 -5.13 -3.27 -522.605890 3 1 +2.9925 iter: 37 03:20:46 -4.82 -3.23 -522.617907 2 1 +2.9569 iter: 38 03:21:47 -4.92 -3.33 -522.640478 2 1 +2.8776 iter: 39 03:22:50 -5.11 -3.00 -522.629190 3 1 +2.9097 iter: 40 03:23:50 -4.94 -3.26 -522.621221 3 1 +2.9712 iter: 41 03:24:52 -5.06 -3.57 -522.625989 3 1 +2.9631 iter: 42 03:25:54 -5.35 -3.91 -522.627630 2 1 +2.9650 iter: 43 03:26:56 -5.68 -3.92 -522.627355 2 1 +2.9841 iter: 44 03:27:58 -5.74 -3.94 -522.629080 2 1 +2.9937 iter: 45 03:29:00 -5.93 -3.94 -522.630476 2 1 +3.0026 iter: 46 03:30:02 -5.87 -3.97 -522.632310 2 1 +3.0145 iter: 47 03:31:03 -5.74 -4.11 -522.633241 2 1 +3.0410 iter: 48 03:32:05 -5.90 -4.04 -522.634690 2 1 +3.0520 iter: 49 03:33:07 -6.06 -4.15 -522.635198 2 1 +3.0647 iter: 50 03:34:08 -6.34 -4.13 -522.635395 2 1 +3.0721 iter: 51 03:35:09 -6.42 -4.13 -522.636761 2 1 +3.0842 iter: 52 03:36:11 -5.54 -4.14 -522.642589 2 1 +3.1303 iter: 53 03:37:14 -5.50 -4.07 -522.644697 2 1 +3.1538 iter: 54 03:38:15 -5.51 -4.18 -522.647072 2 1 +3.1862 iter: 55 03:39:19 -5.60 -4.08 -522.645060 2 1 +3.1691 iter: 56 03:40:21 -6.23 -3.94 -522.644560 2 1 +3.1857 iter: 57 03:41:23 -6.26 -4.03 -522.647231 2 1 +3.1989 iter: 58 03:42:26 -6.27 -4.08 -522.646595 2 1 +3.2177 iter: 59 03:43:29 -5.56 -3.85 -522.654288 2 1 +3.2488 iter: 60 03:44:32 -5.51 -3.94 -522.649359 2 1 +3.2562 iter: 61 03:45:34 -5.23 -3.86 -522.638891 2 1 +3.2036 iter: 62 03:46:36 -5.10 -3.93 -522.651684 3 1 +3.2105 iter: 63 03:47:39 -5.27 -4.00 -522.658019 2 1 +3.2497 iter: 64 03:48:42 -5.25 -4.05 -522.661270 2 1 +3.3059 iter: 65 03:49:45 -5.21 -4.07 -522.666245 2 1 +3.3495 iter: 66 03:50:49 -5.40 -4.03 -522.663639 2 1 +3.3632 iter: 67 03:51:51 -5.85 -3.81 -522.664019 2 1 +3.3823 iter: 68 03:52:55 -6.05 -3.70 -522.662941 2 1 +3.3768 iter: 69 03:53:58 -6.25 -3.95 -522.665469 2 1 +3.3922 iter: 70 03:55:00 -5.62 -3.97 -522.671641 2 1 +3.4228 iter: 71 03:56:03 -5.35 -4.07 -522.677808 2 1 +3.4740 iter: 72 03:57:06 -5.47 -4.03 -522.678263 2 1 +3.4944 iter: 73 03:58:08 -5.22 -3.97 -522.674278 2 1 +3.4067 iter: 74 03:59:11 -5.58 -3.56 -522.673889 2 1 +3.4341 iter: 75 04:00:14 -5.22 -4.05 -522.683402 2 1 +3.4911 iter: 76 04:01:17 -5.31 -4.04 -522.686283 2 1 +3.5141 iter: 77 04:02:19 -4.93 -3.98 -522.669364 2 1 +3.4726 iter: 78 04:03:22 -5.37 -3.92 -522.670911 2 1 +3.4507 iter: 79 04:04:25 -5.22 -3.99 -522.680716 2 1 +3.4548 iter: 80 04:05:29 -4.95 -3.99 -522.693462 2 1 +3.4735 iter: 81 04:06:32 -5.09 -3.70 -522.692948 2 1 +3.5312 iter: 82 04:07:35 -5.33 -3.88 -522.694918 2 1 +3.5509 iter: 83 04:08:39 -4.26 -3.86 -522.648709 3 1 +3.4364 iter: 84 04:09:43 -4.50 -3.62 -522.674723 2 1 +3.4293 iter: 85 04:10:47 -4.48 -3.96 -522.690942 2 1 +3.5242 iter: 86 04:11:51 -4.74 -3.91 -522.697232 2 1 +3.5659 iter: 87 04:12:57 -4.94 -3.90 -522.700993 2 1 +3.5823 iter: 88 04:14:01 -5.11 -3.86 -522.707116 2 1 +3.6100 iter: 89 04:15:06 -4.54 -3.81 -522.685210 2 1 +3.5643 iter: 90 04:16:11 -4.85 -3.71 -522.699839 2 1 +3.5902 iter: 91 04:17:15 -5.48 -3.76 -522.700352 2 1 +3.6135 iter: 92 04:18:20 -5.45 -3.99 -522.704614 2 1 +3.6625 iter: 93 04:19:25 -5.05 -4.02 -522.711150 2 1 +3.7464 iter: 94 04:20:29 -4.73 -3.99 -522.718811 2 1 +3.7786 iter: 95 04:21:34 -4.28 -3.93 -522.695473 3 1 +3.7709 iter: 96 04:22:38 -4.80 -3.77 -522.711631 2 1 +3.6960 iter: 97 04:23:42 -5.03 -3.40 -522.705935 2 1 +3.7104 iter: 98 04:24:46 -5.65 -3.92 -522.706562 2 1 +3.7076 iter: 99 04:25:50 -4.71 -3.96 -522.714819 2 1 +3.6965 iter: 100 04:26:54 -4.94 -3.77 -522.717179 2 1 +3.6787 iter: 101 04:27:59 -5.12 -3.84 -522.716878 2 1 +3.6953 iter: 102 04:29:04 -4.87 -3.77 -522.712194 3 1 +3.7648 iter: 103 04:30:08 -5.29 -3.82 -522.715456 2 1 +3.7752 iter: 104 04:31:13 -5.50 -3.78 -522.717832 2 1 +3.7824 iter: 105 04:32:17 -4.86 -3.91 -522.721406 2 1 +3.7615 iter: 106 04:33:21 -4.95 -3.86 -522.724836 2 1 +3.7687 iter: 107 04:34:26 -4.51 -3.98 -522.710874 2 1 +3.7809 iter: 108 04:35:30 -4.92 -3.77 -522.718520 2 1 +3.7822 iter: 109 04:36:34 -5.47 -3.85 -522.721877 2 1 +3.8057 iter: 110 04:37:38 -4.27 -3.90 -522.725622 3 1 +3.7962 iter: 111 04:38:42 -4.65 -3.81 -522.732480 2 1 +3.7989 iter: 112 04:39:47 -4.76 -3.84 -522.729471 2 1 +3.8058 iter: 113 04:40:51 -4.95 -3.81 -522.726084 2 1 +3.8161 iter: 114 04:41:55 -5.12 -3.77 -522.730113 2 1 +3.7984 iter: 115 04:42:59 -4.90 -3.92 -522.731618 2 1 +3.7952 iter: 116 04:44:02 -5.28 -4.05 -522.732486 2 1 +3.7934 iter: 117 04:45:06 -5.42 -4.15 -522.732789 2 1 +3.7823 iter: 118 04:46:11 -5.76 -4.23 -522.732340 2 1 +3.7694 iter: 119 04:47:15 -5.49 -4.31 -522.730566 2 1 +3.7512 iter: 120 04:48:19 -5.60 -4.30 -522.730922 2 1 +3.7238 iter: 121 04:49:23 -5.84 -4.18 -522.729845 2 1 +3.7214 iter: 122 04:50:27 -6.04 -4.44 -522.728854 2 1 +3.7095 iter: 123 04:51:32 -6.22 -4.46 -522.729190 2 1 +3.6998 iter: 124 04:52:37 -6.39 -4.49 -522.728517 2 1 +3.6866 iter: 125 04:53:42 -6.75 -4.59 -522.728577 2 1 +3.6786 iter: 126 04:54:46 -6.88 -4.58 -522.728364 2 1 +3.6719 iter: 127 04:55:50 -7.02 -4.63 -522.728682 2 1 +3.6591 iter: 128 04:56:54 -6.75 -4.59 -522.728620 2 1 +3.6407 iter: 129 04:57:58 -6.70 -4.68 -522.729055 2 1 +3.6281 iter: 130 04:59:02 -6.67 -4.68 -522.729674 2 1 +3.6179 iter: 131 05:00:07 -6.59 -4.86 -522.730202 2 1 +3.6084 iter: 132 05:01:12 -6.61 -4.90 -522.730643 2 1 +3.6015 iter: 133 05:02:17 -6.99 -4.89 -522.730364 2 1 +3.6026 iter: 134 05:03:21 -7.44 -4.69 -522.730148 2 1 +3.6035 Converged after 134 iterations. Dipole moment: (-65.593183, -48.904339, -0.173666) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.627660) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002689) 1 O ( 0.000000, 0.000000, 0.025990) 2 O ( 0.000000, 0.000000, -0.005441) 3 O ( 0.000000, 0.000000, -0.005401) 4 O ( 0.000000, 0.000000, -0.021616) 5 O ( 0.000000, 0.000000, -0.002459) 6 O ( 0.000000, 0.000000, -0.000210) 7 O ( 0.000000, 0.000000, -0.000058) 8 O ( 0.000000, 0.000000, 0.014863) 9 O ( 0.000000, 0.000000, -0.003235) 10 O ( 0.000000, 0.000000, 0.002561) 11 O ( 0.000000, 0.000000, 0.000883) 12 O ( 0.000000, 0.000000, 0.006176) 13 O ( 0.000000, 0.000000, 0.028780) 14 O ( 0.000000, 0.000000, 0.001262) 15 O ( 0.000000, 0.000000, 0.024399) 16 O ( 0.000000, 0.000000, -0.005653) 17 O ( 0.000000, 0.000000, -0.005375) 18 O ( 0.000000, 0.000000, -0.007019) 19 O ( 0.000000, 0.000000, -0.000543) 20 O ( 0.000000, 0.000000, -0.000671) 21 O ( 0.000000, 0.000000, -0.000588) 22 O ( 0.000000, 0.000000, 0.028035) 23 O ( 0.000000, 0.000000, 0.054542) 24 O ( 0.000000, 0.000000, -0.002472) 25 O ( 0.000000, 0.000000, -0.003493) 26 O ( 0.000000, 0.000000, -0.111573) 27 O ( 0.000000, 0.000000, 0.076825) 28 O ( 0.000000, 0.000000, 0.050782) 29 O ( 0.000000, 0.000000, 0.001290) 30 O ( 0.000000, 0.000000, 0.024395) 31 O ( 0.000000, 0.000000, -0.005432) 32 O ( 0.000000, 0.000000, -0.005391) 33 O ( 0.000000, 0.000000, -0.007176) 34 O ( 0.000000, 0.000000, -0.000490) 35 O ( 0.000000, 0.000000, -0.000214) 36 O ( 0.000000, 0.000000, -0.000076) 37 O ( 0.000000, 0.000000, 0.027540) 38 O ( 0.000000, 0.000000, 0.055526) 39 O ( 0.000000, 0.000000, 0.002542) 40 O ( 0.000000, 0.000000, 0.000912) 41 O ( 0.000000, 0.000000, -0.113877) 42 O ( 0.000000, 0.000000, 0.029037) 43 O ( 0.000000, 0.000000, 0.024745) 44 O ( 0.000000, 0.000000, 0.132264) 45 O ( 0.000000, 0.000000, 0.133243) 46 O ( 0.000000, 0.000000, 0.133186) 47 Ru ( 0.000000, 0.000000, -0.067911) 48 Ru ( 0.000000, 0.000000, 0.528570) 49 Ru ( 0.000000, 0.000000, -0.052719) 50 Ru ( 0.000000, 0.000000, 0.011911) 51 Ru ( 0.000000, 0.000000, 0.130263) 52 Ru ( 0.000000, 0.000000, -0.123921) 53 Ru ( 0.000000, 0.000000, -0.040670) 54 Ru ( 0.000000, 0.000000, -0.287847) 55 Ru ( 0.000000, 0.000000, -0.090016) 56 Ru ( 0.000000, 0.000000, 0.545719) 57 Ru ( 0.000000, 0.000000, -0.066426) 58 Ru ( 0.000000, 0.000000, 0.031333) 59 Ru ( 0.000000, 0.000000, -0.033620) 60 Ru ( 0.000000, 0.000000, -0.023278) 61 Ru ( 0.000000, 0.000000, -0.089378) 62 Ru ( 0.000000, 0.000000, 0.527830) 63 Ru ( 0.000000, 0.000000, -0.066231) 64 Ru ( 0.000000, 0.000000, 0.011447) 65 Ru ( 0.000000, 0.000000, -0.032248) 66 Ru ( 0.000000, 0.000000, -0.121093) 67 Ru ( 0.000000, 0.000000, -0.298305) 68 O ( 0.000000, 0.000000, -0.068758) 69 Ni ( 0.000000, 0.000000, 0.996270) 70 Ni ( 0.000000, 0.000000, 0.992239) 71 O ( 0.000000, 0.000000, 0.024803) 72 Ni ( 0.000000, 0.000000, 0.533835) 73 O ( 0.000000, 0.000000, 0.019019) 74 H ( 0.000000, 0.000000, 0.000641) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +403.701444 Potential: -555.435873 External: +0.000000 XC: -394.703251 Entropy (-ST): -1.672425 Local: +24.543745 -------------------------- Free energy: -523.566360 Extrapolated: -522.730148 Dipole-layer corrected work functions: 5.650481, 6.177369 eV Spin contamination: 2.174915 electrons Fermi level: -5.91393 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10241 0.28939 -5.88171 0.14005 0 341 -6.04334 0.26162 -5.85318 0.11754 0 342 -5.97383 0.21515 -5.84448 0.11101 0 343 -5.95034 0.19668 -5.82393 0.09636 1 340 -6.06655 0.27382 -5.91526 0.16778 1 341 -6.05766 0.26935 -5.86454 0.12633 1 342 -5.99097 0.22787 -5.83422 0.10355 1 343 -5.95463 0.20013 -5.78975 0.07471 No gap Forces in eV/Ang: 0 O -0.00361 -0.00058 -0.31754 1 O -0.00016 0.00034 0.43231 2 O -0.47208 -0.00189 -0.66871 3 O 0.47402 -0.00233 -0.66997 4 O 0.01236 0.00187 -0.01945 5 O -0.03134 -0.00086 0.37399 6 O -0.01441 0.00417 -0.06239 7 O 0.01693 0.00624 -0.06927 8 O 0.00138 0.00520 -0.05494 9 O 0.00377 0.00365 0.07960 10 O 0.01450 0.00980 -0.00906 11 O -0.00766 0.00581 -0.01459 12 O -0.01663 0.00451 0.06212 13 O 0.05211 -0.13925 -0.00391 14 O 0.00013 0.00757 -0.35106 15 O -0.00243 0.01053 0.42000 16 O -0.46943 -0.00001 -0.67122 17 O 0.46942 0.00001 -0.67037 18 O 0.00715 0.00667 0.05852 19 O -0.03234 -0.11379 0.53306 20 O -0.06084 -0.00057 -0.03971 21 O 0.05962 -0.00061 -0.04136 22 O -0.01785 -0.08406 -0.03515 23 O -0.00188 0.08662 -0.00925 24 O 0.00249 -0.00151 0.01473 25 O -0.00462 -0.00093 -0.00211 26 O 0.02718 -0.20831 -0.00797 27 O 0.27570 -0.00612 0.00431 28 O -0.33820 0.01012 0.00748 29 O 0.00029 -0.00771 -0.35065 30 O -0.00253 -0.01034 0.41999 31 O -0.47210 0.00195 -0.66875 32 O 0.47402 0.00231 -0.67005 33 O 0.00719 -0.00622 0.05640 34 O -0.03313 0.10857 0.53901 35 O -0.01418 -0.00539 -0.06287 36 O 0.01669 -0.00735 -0.06939 37 O -0.01065 0.08135 -0.03383 38 O -0.00860 -0.08870 -0.01071 39 O 0.01464 -0.00840 -0.00988 40 O -0.00898 -0.00577 -0.01369 41 O 0.01887 0.21495 -0.00532 42 O 0.05260 0.15821 -0.01608 43 O -0.06759 0.08488 0.03264 44 O 0.00051 0.00003 1.52160 45 O -0.00029 -0.00146 1.50866 46 O -0.00029 0.00177 1.50894 47 Ru -0.00154 0.00002 1.64657 48 Ru -0.00256 0.02000 -2.46648 49 Ru -0.00447 -0.00183 0.20089 50 Ru 0.01555 0.03530 -0.29781 51 Ru 0.00628 0.00083 0.03488 52 Ru 0.00102 -0.06943 -0.14664 53 Ru 0.03913 -0.00113 0.11609 54 Ru 0.00209 0.06779 0.07051 55 Ru -0.00016 0.00163 1.65933 56 Ru 0.00098 -0.00032 -2.45012 57 Ru 0.00964 -0.05308 0.30269 58 Ru -0.00037 0.00136 -0.35577 59 Ru 0.01628 -0.06409 -0.00139 60 Ru -0.02047 0.00081 -0.13482 61 Ru -0.00018 -0.00164 1.65942 62 Ru -0.00249 -0.01979 -2.46653 63 Ru 0.01039 0.05142 0.30266 64 Ru 0.01548 -0.03486 -0.29687 65 Ru 0.01603 0.06137 -0.00222 66 Ru 0.00075 0.06971 -0.15024 67 Ru 0.01405 -0.05792 0.07240 68 O 0.00784 0.00606 -0.06849 69 Ni 0.00489 -0.02475 0.01593 70 Ni -0.00657 0.02789 0.01257 71 O -0.07539 -0.09125 0.01923 72 Ni -0.05238 0.00352 0.03084 73 O -0.04715 -0.01221 0.02827 74 H 0.01719 -0.00577 0.03651 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198005 -0.000695 20.156833 ( 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 0.051884 -0.005164 23.386746 ( 0.0000, 0.0000, 0.0000) 9 O 3.194599 -0.001170 22.758633 ( 0.0000, 0.0000, 0.0000) 10 O 1.238326 1.543291 21.414109 ( 0.0000, 0.0000, 0.0000) 11 O 5.156584 1.541949 21.433900 ( 0.0000, 0.0000, 0.0000) 12 O 0.043404 -0.000645 25.766492 ( 0.0000, 0.0000, 0.0000) 13 O 4.462806 1.548594 24.671511 ( 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 3.198204 3.100692 20.165110 ( 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 0.037883 3.093273 23.366307 ( 0.0000, 0.0000, 0.0000) 23 O 3.178287 3.097359 22.594353 ( 0.0000, 0.0000, 0.0000) 24 O 1.240413 4.662855 21.400367 ( 0.0000, 0.0000, 0.0000) 25 O 5.146768 4.662367 21.419747 ( 0.0000, 0.0000, 0.0000) 26 O -0.036211 3.069388 25.864109 ( 0.0000, 0.0000, 0.0000) 27 O 4.405329 4.662247 24.721213 ( 0.0000, 0.0000, 0.0000) 28 O 2.014404 4.659265 24.969623 ( 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 3.198199 6.224151 20.165147 ( 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 0.036735 6.231414 23.368445 ( 0.0000, 0.0000, 0.0000) 38 O 3.177107 6.227849 22.597511 ( 0.0000, 0.0000, 0.0000) 39 O 1.238360 7.781026 21.413368 ( 0.0000, 0.0000, 0.0000) 40 O 5.155517 7.782887 21.432812 ( 0.0000, 0.0000, 0.0000) 41 O -0.031133 6.254067 25.868696 ( 0.0000, 0.0000, 0.0000) 42 O 4.462367 7.774377 24.685876 ( 0.0000, 0.0000, 0.0000) 43 O 2.024811 7.743847 24.732796 ( 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 0.001193 -0.001089 21.437639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194517 1.516507 21.460321 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.236728 -0.000478 24.939328 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.046843 1.616700 24.726437 ( 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 -0.001750 3.109304 21.442744 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192836 4.662787 21.417442 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002110 6.216040 21.443430 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193949 7.807452 21.460966 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.045988 7.706495 24.731003 ( 0.0000, 0.0000, 0.0000) 68 O 3.231625 0.012636 26.630054 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.279044 6.216999 24.542700 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.280332 3.106191 24.538311 ( 0.0000, 0.0000, 2.8000) 71 O 2.023088 1.581805 24.726818 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.095887 4.661315 24.642940 ( 0.0000, 0.0000, 2.8000) 73 O 2.254513 4.649753 26.428126 ( 0.0000, 0.0000, 0.0000) 74 H 1.329921 4.657927 26.767807 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:05:43 -3.25 +inf -523.667399 2 1 +2.7648 iter: 2 05:06:46 -1.65 -2.16 -601.812565 35 1 +0.1921 iter: 3 05:07:49 -1.82 -1.27 -522.565791 33 1 +3.2179 iter: 4 05:08:52 -2.57 -2.75 -522.732949 3 1 +3.6240 iter: 5 05:09:55 -3.13 -2.94 -522.734819 3 1 +3.6883 iter: 6 05:10:58 -3.55 -3.05 -522.735991 3 1 +3.6582 iter: 7 05:12:01 -3.91 -3.31 -522.737724 2 1 +3.5881 iter: 8 05:13:04 -4.61 -3.68 -522.736154 2 1 +3.6256 iter: 9 05:14:07 -4.73 -3.33 -522.740283 2 1 +3.5638 iter: 10 05:15:10 -5.32 -3.70 -522.739082 2 1 +3.5687 iter: 11 05:16:14 -5.78 -3.93 -522.738535 2 1 +3.5600 iter: 12 05:17:17 -5.82 -3.95 -522.741091 2 1 +3.5448 iter: 13 05:18:20 -5.95 -3.74 -522.738616 2 1 +3.5513 iter: 14 05:19:23 -6.11 -4.25 -522.738671 2 1 +3.5483 iter: 15 05:20:26 -6.29 -4.35 -522.739435 2 1 +3.5414 iter: 16 05:21:29 -6.62 -4.41 -522.739073 2 1 +3.5436 iter: 17 05:22:32 -7.02 -4.38 -522.739576 2 1 +3.5370 iter: 18 05:23:35 -7.30 -4.51 -522.739697 2 1 +3.5344 iter: 19 05:24:39 -7.22 -4.60 -522.739778 2 1 +3.5317 iter: 20 05:25:42 -7.20 -4.67 -522.739996 2 1 +3.5288 iter: 21 05:26:45 -7.24 -4.67 -522.740301 2 1 +3.5229 iter: 22 05:27:48 -7.01 -4.76 -522.740507 2 1 +3.5171 iter: 23 05:28:52 -6.91 -4.73 -522.740976 1 1 +3.5086 iter: 24 05:29:56 -6.96 -4.82 -522.741193 2 1 +3.5021 iter: 25 05:30:59 -7.09 -4.87 -522.741253 2 1 +3.4973 iter: 26 05:32:03 -7.29 -4.86 -522.741363 2 1 +3.4942 iter: 27 05:33:06 -7.33 -4.91 -522.741654 2 1 +3.4881 iter: 28 05:34:10 -6.93 -4.85 -522.741760 2 1 +3.4808 iter: 29 05:35:14 -7.09 -4.80 -522.741834 2 1 +3.4780 iter: 30 05:36:17 -7.11 -4.92 -522.742130 2 1 +3.4717 iter: 31 05:37:21 -7.09 -5.02 -522.742242 2 1 +3.4663 iter: 32 05:38:25 -7.10 -5.01 -522.742477 2 1 +3.4595 iter: 33 05:39:28 -6.89 -5.01 -522.742803 2 1 +3.4506 iter: 34 05:40:32 -6.98 -5.09 -522.742907 2 1 +3.4449 iter: 35 05:41:36 -7.37 -5.07 -522.742913 2 1 +3.4434 iter: 36 05:42:40 -7.22 -5.01 -522.743206 2 1 +3.4359 iter: 37 05:43:45 -6.81 -5.03 -522.743559 2 1 +3.4228 iter: 38 05:44:49 -6.79 -5.08 -522.743577 2 1 +3.4166 iter: 39 05:45:52 -6.93 -4.91 -522.743791 2 1 +3.4099 iter: 40 05:46:57 -7.25 -5.01 -522.743661 2 1 +3.4128 iter: 41 05:48:01 -6.77 -4.89 -522.744125 2 1 +3.3975 iter: 42 05:49:06 -6.48 -5.17 -522.744568 2 1 +3.3798 iter: 43 05:50:10 -6.44 -5.20 -522.744889 2 1 +3.3640 iter: 44 05:51:14 -6.78 -5.22 -522.744844 2 1 +3.3618 iter: 45 05:52:17 -7.08 -5.13 -522.744668 2 1 +3.3669 iter: 46 05:53:21 -7.15 -4.97 -522.744415 2 1 +3.3748 iter: 47 05:54:25 -7.48 -4.86 -522.744501 2 1 +3.3749 Converged after 47 iterations. Dipole moment: (-65.614659, -48.924352, -0.171950) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.385195) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001510) 1 O ( 0.000000, 0.000000, 0.026770) 2 O ( 0.000000, 0.000000, -0.009347) 3 O ( 0.000000, 0.000000, -0.009303) 4 O ( 0.000000, 0.000000, -0.021965) 5 O ( 0.000000, 0.000000, -0.002251) 6 O ( 0.000000, 0.000000, -0.000628) 7 O ( 0.000000, 0.000000, -0.000440) 8 O ( 0.000000, 0.000000, 0.019060) 9 O ( 0.000000, 0.000000, -0.001220) 10 O ( 0.000000, 0.000000, 0.002894) 11 O ( 0.000000, 0.000000, 0.001027) 12 O ( 0.000000, 0.000000, -0.004952) 13 O ( 0.000000, 0.000000, 0.027666) 14 O ( 0.000000, 0.000000, -0.000020) 15 O ( 0.000000, 0.000000, 0.024972) 16 O ( 0.000000, 0.000000, -0.009059) 17 O ( 0.000000, 0.000000, -0.008779) 18 O ( 0.000000, 0.000000, -0.007262) 19 O ( 0.000000, 0.000000, 0.000531) 20 O ( 0.000000, 0.000000, -0.000996) 21 O ( 0.000000, 0.000000, -0.000893) 22 O ( 0.000000, 0.000000, 0.028790) 23 O ( 0.000000, 0.000000, 0.055254) 24 O ( 0.000000, 0.000000, -0.002688) 25 O ( 0.000000, 0.000000, -0.004038) 26 O ( 0.000000, 0.000000, -0.133963) 27 O ( 0.000000, 0.000000, 0.079685) 28 O ( 0.000000, 0.000000, 0.052191) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, 0.024976) 31 O ( 0.000000, 0.000000, -0.009350) 32 O ( 0.000000, 0.000000, -0.009304) 33 O ( 0.000000, 0.000000, -0.007422) 34 O ( 0.000000, 0.000000, 0.000608) 35 O ( 0.000000, 0.000000, -0.000637) 36 O ( 0.000000, 0.000000, -0.000462) 37 O ( 0.000000, 0.000000, 0.028157) 38 O ( 0.000000, 0.000000, 0.056266) 39 O ( 0.000000, 0.000000, 0.002881) 40 O ( 0.000000, 0.000000, 0.001072) 41 O ( 0.000000, 0.000000, -0.136789) 42 O ( 0.000000, 0.000000, 0.027870) 43 O ( 0.000000, 0.000000, 0.023463) 44 O ( 0.000000, 0.000000, 0.140997) 45 O ( 0.000000, 0.000000, 0.139738) 46 O ( 0.000000, 0.000000, 0.139754) 47 Ru ( 0.000000, 0.000000, -0.134986) 48 Ru ( 0.000000, 0.000000, 0.575550) 49 Ru ( 0.000000, 0.000000, -0.068200) 50 Ru ( 0.000000, 0.000000, 0.018903) 51 Ru ( 0.000000, 0.000000, 0.152892) 52 Ru ( 0.000000, 0.000000, -0.120176) 53 Ru ( 0.000000, 0.000000, -0.048036) 54 Ru ( 0.000000, 0.000000, -0.378515) 55 Ru ( 0.000000, 0.000000, -0.138695) 56 Ru ( 0.000000, 0.000000, 0.571508) 57 Ru ( 0.000000, 0.000000, -0.079429) 58 Ru ( 0.000000, 0.000000, 0.039775) 59 Ru ( 0.000000, 0.000000, -0.035011) 60 Ru ( 0.000000, 0.000000, -0.020555) 61 Ru ( 0.000000, 0.000000, -0.138434) 62 Ru ( 0.000000, 0.000000, 0.575568) 63 Ru ( 0.000000, 0.000000, -0.079316) 64 Ru ( 0.000000, 0.000000, 0.018211) 65 Ru ( 0.000000, 0.000000, -0.032838) 66 Ru ( 0.000000, 0.000000, -0.117172) 67 Ru ( 0.000000, 0.000000, -0.392396) 68 O ( 0.000000, 0.000000, -0.079568) 69 Ni ( 0.000000, 0.000000, 1.007752) 70 Ni ( 0.000000, 0.000000, 1.003336) 71 O ( 0.000000, 0.000000, 0.023495) 72 Ni ( 0.000000, 0.000000, 0.575390) 73 O ( 0.000000, 0.000000, 0.018649) 74 H ( 0.000000, 0.000000, 0.000658) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +404.965948 Potential: -556.445167 External: +0.000000 XC: -394.971972 Entropy (-ST): -1.661253 Local: +24.537316 -------------------------- Free energy: -523.575128 Extrapolated: -522.744501 Dipole-layer corrected work functions: 5.648088, 6.169769 eV Spin contamination: 2.672769 electrons Fermi level: -5.90893 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09364 0.28793 -5.89233 0.15286 0 341 -6.03607 0.26033 -5.85924 0.12609 0 342 -5.96468 0.21196 -5.84269 0.11340 0 343 -5.94454 0.19603 -5.82274 0.09898 1 340 -6.05933 0.27272 -5.91834 0.17450 1 341 -6.05204 0.26902 -5.86991 0.13456 1 342 -5.98344 0.22603 -5.83227 0.10574 1 343 -5.94261 0.19447 -5.77984 0.07190 No gap Forces in eV/Ang: 0 O -0.00358 -0.00058 -0.31527 1 O -0.00030 0.00038 0.43555 2 O -0.47304 -0.00236 -0.66869 3 O 0.47488 -0.00274 -0.66995 4 O 0.01001 0.00147 -0.04199 5 O -0.03093 -0.00086 0.37625 6 O -0.01463 0.00521 -0.06158 7 O 0.01708 0.00717 -0.06813 8 O 0.00381 0.00758 -0.06965 9 O 0.00064 0.00301 0.03543 10 O 0.01390 0.00465 -0.01432 11 O -0.00750 0.00006 -0.01977 12 O -0.01491 0.00445 0.09527 13 O 0.02426 -0.11511 0.00192 14 O 0.00009 0.00763 -0.34970 15 O -0.00250 0.01376 0.41479 16 O -0.46835 0.00002 -0.67104 17 O 0.46839 0.00003 -0.67027 18 O 0.00576 -0.00472 0.02421 19 O -0.03214 -0.11067 0.53252 20 O -0.06152 -0.00057 -0.03864 21 O 0.06031 -0.00061 -0.03995 22 O -0.01960 -0.08411 -0.03313 23 O -0.00096 0.06140 -0.02533 24 O -0.00783 -0.00153 0.01083 25 O 0.00747 -0.00084 -0.00479 26 O 0.01984 -0.19521 0.01817 27 O 0.18138 -0.00611 0.01151 28 O -0.26636 0.01501 0.00826 29 O 0.00025 -0.00775 -0.34930 30 O -0.00261 -0.01363 0.41498 31 O -0.47316 0.00240 -0.66873 32 O 0.47498 0.00270 -0.67003 33 O 0.00572 0.00503 0.02276 34 O -0.03294 0.10547 0.53844 35 O -0.01441 -0.00638 -0.06201 36 O 0.01685 -0.00824 -0.06821 37 O -0.01301 0.08181 -0.03199 38 O -0.00815 -0.06211 -0.02490 39 O 0.01370 -0.00359 -0.01471 40 O -0.00854 -0.00031 -0.01910 41 O 0.01953 0.19300 0.02410 42 O 0.01725 0.13740 -0.01004 43 O -0.03229 0.07347 0.03499 44 O 0.00051 -0.00007 1.52115 45 O -0.00020 -0.00294 1.51349 46 O -0.00021 0.00333 1.51360 47 Ru -0.00147 -0.00001 1.64532 48 Ru -0.00251 0.02044 -2.46415 49 Ru -0.00401 -0.00179 0.19506 50 Ru 0.01532 0.03348 -0.29745 51 Ru 0.00412 0.00023 0.04543 52 Ru 0.00350 -0.03733 -0.07969 53 Ru 0.02480 -0.00036 0.01518 54 Ru 0.00268 0.00721 0.03916 55 Ru -0.00021 0.00129 1.65836 56 Ru 0.00091 -0.00032 -2.43949 57 Ru 0.01018 -0.05549 0.30766 58 Ru 0.00007 0.00135 -0.35362 59 Ru 0.01016 -0.05124 0.00403 60 Ru -0.01042 0.00037 -0.07819 61 Ru -0.00023 -0.00127 1.65848 62 Ru -0.00244 -0.02023 -2.46447 63 Ru 0.01095 0.05387 0.30731 64 Ru 0.01528 -0.03307 -0.29651 65 Ru 0.00994 0.04934 0.00383 66 Ru 0.00323 0.03772 -0.08235 67 Ru 0.01300 0.00165 0.04088 68 O 0.00806 0.00672 0.02736 69 Ni 0.00999 -0.02076 0.00060 70 Ni -0.00073 0.02324 -0.00252 71 O -0.03743 -0.07604 0.02476 72 Ni -0.01991 0.00313 0.02659 73 O -0.03675 -0.01208 -0.00005 74 H -0.00593 -0.00563 0.06045 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198665 -0.000597 20.154456 ( 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 0.052095 -0.004714 23.382531 ( 0.0000, 0.0000, 0.0000) 9 O 3.194678 -0.000973 22.761401 ( 0.0000, 0.0000, 0.0000) 10 O 1.239210 1.543647 21.413270 ( 0.0000, 0.0000, 0.0000) 11 O 5.156109 1.542022 21.432716 ( 0.0000, 0.0000, 0.0000) 12 O 0.042442 -0.000364 25.772101 ( 0.0000, 0.0000, 0.0000) 13 O 4.464673 1.541043 24.671562 ( 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 3.198584 3.100532 20.167051 ( 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 0.036668 3.087968 23.364193 ( 0.0000, 0.0000, 0.0000) 23 O 3.178215 3.101536 22.592949 ( 0.0000, 0.0000, 0.0000) 24 O 1.240044 4.662759 21.401097 ( 0.0000, 0.0000, 0.0000) 25 O 5.147093 4.662313 21.419478 ( 0.0000, 0.0000, 0.0000) 26 O -0.034872 3.056917 25.864939 ( 0.0000, 0.0000, 0.0000) 27 O 4.417908 4.661862 24.721852 ( 0.0000, 0.0000, 0.0000) 28 O 1.996736 4.660152 24.970134 ( 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 3.198578 6.224332 20.166989 ( 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 0.035943 6.236569 23.366405 ( 0.0000, 0.0000, 0.0000) 38 O 3.176587 6.223610 22.596111 ( 0.0000, 0.0000, 0.0000) 39 O 1.239236 7.780741 21.412498 ( 0.0000, 0.0000, 0.0000) 40 O 5.154973 7.782802 21.431673 ( 0.0000, 0.0000, 0.0000) 41 O -0.029909 6.266505 25.869861 ( 0.0000, 0.0000, 0.0000) 42 O 4.463882 7.783294 24.685170 ( 0.0000, 0.0000, 0.0000) 43 O 2.022348 7.748619 24.734975 ( 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 0.001479 -0.001068 21.440376 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194708 1.513765 21.454486 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.238466 -0.000510 24.941503 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047005 1.617886 24.729285 ( 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 -0.001035 3.105917 21.442933 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192058 4.662816 21.411827 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001409 6.219297 21.443599 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194123 7.810217 21.454953 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.046820 7.705880 24.733962 ( 0.0000, 0.0000, 0.0000) 68 O 3.232131 0.013051 26.630623 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.279613 6.215642 24.542923 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.280215 3.107713 24.538335 ( 0.0000, 0.0000, 2.8000) 71 O 2.020269 1.576825 24.728312 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.097534 4.661517 24.644668 ( 0.0000, 0.0000, 2.8000) 73 O 2.252069 4.648990 26.428464 ( 0.0000, 0.0000, 0.0000) 74 H 1.329825 4.657570 26.771331 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:56:50 -2.45 +inf -522.952742 3 1 +3.3896 iter: 2 05:57:52 -2.34 -2.53 -536.680259 4 1 +3.1856 iter: 3 05:58:55 -2.39 -1.53 -522.855007 3 1 +3.2148 iter: 4 05:59:59 -3.17 -2.50 -522.765120 3 1 +3.4391 iter: 5 06:01:02 -3.64 -3.00 -522.751804 3 1 +3.5207 iter: 6 06:02:05 -4.01 -3.15 -522.758066 3 1 +3.5412 iter: 7 06:03:09 -4.33 -3.24 -522.754450 3 1 +3.5283 iter: 8 06:04:12 -4.66 -3.36 -522.755403 2 1 +3.5192 iter: 9 06:05:14 -4.94 -3.50 -522.757261 2 1 +3.5062 iter: 10 06:06:19 -5.28 -3.61 -522.755061 2 1 +3.5530 iter: 11 06:07:22 -5.03 -3.27 -522.768871 2 1 +3.4456 iter: 12 06:08:26 -5.04 -3.15 -522.760647 2 1 +3.4750 iter: 13 06:09:30 -5.13 -3.47 -522.755464 3 1 +3.4969 iter: 14 06:10:34 -5.45 -3.75 -522.757314 2 1 +3.5022 iter: 15 06:11:37 -5.92 -3.83 -522.756214 2 1 +3.5125 iter: 16 06:12:41 -6.12 -4.13 -522.756124 2 1 +3.5203 iter: 17 06:13:45 -6.42 -4.21 -522.756714 2 1 +3.5217 iter: 18 06:14:48 -6.80 -4.29 -522.756540 2 1 +3.5246 iter: 19 06:15:52 -6.78 -4.28 -522.757216 2 1 +3.5214 iter: 20 06:16:55 -6.79 -4.21 -522.756964 2 1 +3.5285 iter: 21 06:17:59 -6.94 -4.35 -522.757297 2 1 +3.5274 iter: 22 06:19:02 -7.11 -4.39 -522.757153 2 1 +3.5316 iter: 23 06:20:06 -7.04 -4.56 -522.757972 2 1 +3.5305 iter: 24 06:21:11 -6.98 -4.24 -522.757497 2 1 +3.5357 iter: 25 06:22:16 -6.96 -4.59 -522.757533 2 1 +3.5410 iter: 26 06:23:20 -6.98 -4.83 -522.757643 2 1 +3.5449 iter: 27 06:24:24 -7.33 -4.68 -522.757792 2 1 +3.5429 iter: 28 06:25:29 -7.53 -4.82 -522.757753 2 1 +3.5451 Converged after 28 iterations. Dipole moment: (-65.712770, -49.036323, -0.167139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.533681) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001263) 1 O ( 0.000000, 0.000000, 0.026896) 2 O ( 0.000000, 0.000000, -0.010041) 3 O ( 0.000000, 0.000000, -0.010004) 4 O ( 0.000000, 0.000000, -0.022060) 5 O ( 0.000000, 0.000000, -0.002302) 6 O ( 0.000000, 0.000000, -0.000688) 7 O ( 0.000000, 0.000000, -0.000512) 8 O ( 0.000000, 0.000000, 0.020450) 9 O ( 0.000000, 0.000000, -0.001311) 10 O ( 0.000000, 0.000000, 0.002719) 11 O ( 0.000000, 0.000000, 0.000850) 12 O ( 0.000000, 0.000000, -0.000375) 13 O ( 0.000000, 0.000000, 0.029026) 14 O ( 0.000000, 0.000000, -0.000106) 15 O ( 0.000000, 0.000000, 0.024931) 16 O ( 0.000000, 0.000000, -0.009609) 17 O ( 0.000000, 0.000000, -0.009330) 18 O ( 0.000000, 0.000000, -0.007164) 19 O ( 0.000000, 0.000000, 0.000759) 20 O ( 0.000000, 0.000000, -0.001040) 21 O ( 0.000000, 0.000000, -0.000957) 22 O ( 0.000000, 0.000000, 0.034597) 23 O ( 0.000000, 0.000000, 0.056373) 24 O ( 0.000000, 0.000000, -0.002680) 25 O ( 0.000000, 0.000000, -0.003992) 26 O ( 0.000000, 0.000000, -0.135032) 27 O ( 0.000000, 0.000000, 0.088196) 28 O ( 0.000000, 0.000000, 0.057132) 29 O ( 0.000000, 0.000000, -0.000085) 30 O ( 0.000000, 0.000000, 0.024941) 31 O ( 0.000000, 0.000000, -0.010047) 32 O ( 0.000000, 0.000000, -0.010010) 33 O ( 0.000000, 0.000000, -0.007325) 34 O ( 0.000000, 0.000000, 0.000841) 35 O ( 0.000000, 0.000000, -0.000700) 36 O ( 0.000000, 0.000000, -0.000536) 37 O ( 0.000000, 0.000000, 0.033950) 38 O ( 0.000000, 0.000000, 0.057442) 39 O ( 0.000000, 0.000000, 0.002717) 40 O ( 0.000000, 0.000000, 0.000893) 41 O ( 0.000000, 0.000000, -0.138215) 42 O ( 0.000000, 0.000000, 0.029209) 43 O ( 0.000000, 0.000000, 0.024299) 44 O ( 0.000000, 0.000000, 0.141312) 45 O ( 0.000000, 0.000000, 0.139683) 46 O ( 0.000000, 0.000000, 0.139705) 47 Ru ( 0.000000, 0.000000, -0.146772) 48 Ru ( 0.000000, 0.000000, 0.578334) 49 Ru ( 0.000000, 0.000000, -0.068602) 50 Ru ( 0.000000, 0.000000, 0.020346) 51 Ru ( 0.000000, 0.000000, 0.154245) 52 Ru ( 0.000000, 0.000000, -0.121526) 53 Ru ( 0.000000, 0.000000, -0.048897) 54 Ru ( 0.000000, 0.000000, -0.386639) 55 Ru ( 0.000000, 0.000000, -0.145940) 56 Ru ( 0.000000, 0.000000, 0.570303) 57 Ru ( 0.000000, 0.000000, -0.080350) 58 Ru ( 0.000000, 0.000000, 0.041076) 59 Ru ( 0.000000, 0.000000, -0.030826) 60 Ru ( 0.000000, 0.000000, -0.021988) 61 Ru ( 0.000000, 0.000000, -0.145802) 62 Ru ( 0.000000, 0.000000, 0.578430) 63 Ru ( 0.000000, 0.000000, -0.080210) 64 Ru ( 0.000000, 0.000000, 0.019625) 65 Ru ( 0.000000, 0.000000, -0.028611) 66 Ru ( 0.000000, 0.000000, -0.118306) 67 Ru ( 0.000000, 0.000000, -0.401436) 68 O ( 0.000000, 0.000000, -0.081038) 69 Ni ( 0.000000, 0.000000, 1.042755) 70 Ni ( 0.000000, 0.000000, 1.038038) 71 O ( 0.000000, 0.000000, 0.024360) 72 Ni ( 0.000000, 0.000000, 0.633608) 73 O ( 0.000000, 0.000000, 0.019285) 74 H ( 0.000000, 0.000000, 0.000637) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +406.681067 Potential: -557.884029 External: +0.000000 XC: -395.254483 Entropy (-ST): -1.661041 Local: +24.530213 -------------------------- Free energy: -523.588274 Extrapolated: -522.757753 Dipole-layer corrected work functions: 5.648461, 6.155546 eV Spin contamination: 2.712631 electrons Fermi level: -5.90200 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09020 0.28928 -5.87730 0.14619 0 341 -6.03245 0.26220 -5.85160 0.12553 0 342 -5.95699 0.21137 -5.82832 0.10790 0 343 -5.94113 0.19887 -5.80514 0.09172 1 340 -6.05296 0.27300 -5.91101 0.17417 1 341 -6.04729 0.27014 -5.85197 0.12582 1 342 -5.98411 0.23149 -5.82430 0.10498 1 343 -5.95135 0.20697 -5.77245 0.07164 No gap Forces in eV/Ang: 0 O -0.00348 -0.00059 -0.31470 1 O -0.00075 0.00035 0.43473 2 O -0.47245 -0.00261 -0.66886 3 O 0.47423 -0.00290 -0.67019 4 O 0.00115 -0.00023 -0.06366 5 O -0.02948 -0.00097 0.38465 6 O -0.01336 0.00848 -0.06049 7 O 0.01595 0.01025 -0.06587 8 O 0.00540 0.01360 -0.00155 9 O -0.00904 0.00105 -0.06674 10 O 0.00902 -0.01407 -0.02200 11 O -0.00801 -0.01859 -0.02908 12 O -0.00393 0.00133 0.03943 13 O 0.01029 -0.04493 -0.00249 14 O 0.00011 0.00742 -0.35142 15 O -0.00288 0.01611 0.40842 16 O -0.46726 0.00001 -0.67078 17 O 0.46732 0.00002 -0.67014 18 O 0.00161 -0.03111 -0.06152 19 O -0.03012 -0.10631 0.52854 20 O -0.06256 -0.00066 -0.03440 21 O 0.06147 -0.00069 -0.03429 22 O -0.01802 -0.11180 -0.02157 23 O 0.01159 -0.01499 -0.06814 24 O -0.03058 -0.00160 0.00212 25 O 0.03405 -0.00037 -0.00941 26 O 0.00505 -0.14920 0.11080 27 O -0.07606 -0.00813 0.04266 28 O -0.07945 -0.00320 -0.00208 29 O 0.00027 -0.00754 -0.35099 30 O -0.00301 -0.01603 0.40861 31 O -0.47258 0.00265 -0.66892 32 O 0.47433 0.00287 -0.67027 33 O 0.00143 0.03099 -0.06051 34 O -0.03102 0.10116 0.53452 35 O -0.01318 -0.00949 -0.06080 36 O 0.01573 -0.01115 -0.06587 37 O -0.01578 0.11621 -0.02139 38 O 0.00167 0.01927 -0.05960 39 O 0.00754 0.01442 -0.02063 40 O -0.00765 0.01762 -0.02872 41 O 0.01055 0.15163 0.11470 42 O -0.00968 0.04084 -0.01022 43 O 0.02079 0.01337 0.01736 44 O 0.00047 -0.00006 1.52116 45 O -0.00018 -0.00274 1.51268 46 O -0.00021 0.00308 1.51278 47 Ru -0.00139 0.00002 1.64502 48 Ru -0.00237 0.02141 -2.46152 49 Ru -0.00242 -0.00142 0.14972 50 Ru 0.01433 0.02717 -0.29906 51 Ru -0.00223 -0.00053 0.01246 52 Ru 0.00795 0.04852 0.07487 53 Ru -0.01054 0.00455 -0.04201 54 Ru 0.00941 -0.14327 -0.00551 55 Ru -0.00031 0.00093 1.65860 56 Ru 0.00104 -0.00034 -2.43169 57 Ru 0.01198 -0.06162 0.30073 58 Ru 0.00033 0.00121 -0.35194 59 Ru -0.00912 0.01064 -0.00240 60 Ru 0.01592 -0.00057 0.05722 61 Ru -0.00032 -0.00094 1.65870 62 Ru -0.00226 -0.02115 -2.46186 63 Ru 0.01284 0.06009 0.29933 64 Ru 0.01438 -0.02669 -0.29814 65 Ru -0.00906 -0.01062 -0.00022 66 Ru 0.00757 -0.04724 0.07536 67 Ru 0.01149 0.14763 -0.00190 68 O 0.00255 0.00587 0.08857 69 Ni 0.02213 -0.00043 -0.04358 70 Ni 0.01522 0.00274 -0.04656 71 O 0.01895 -0.00756 0.02311 72 Ni 0.07684 0.00199 0.05546 73 O -0.06950 -0.01238 -0.05254 74 H -0.01995 -0.00552 0.11102 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199015 -0.000553 20.152303 ( 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 0.052277 -0.004261 23.380648 ( 0.0000, 0.0000, 0.0000) 9 O 3.194566 -0.000855 22.761774 ( 0.0000, 0.0000, 0.0000) 10 O 1.239802 1.543585 21.412496 ( 0.0000, 0.0000, 0.0000) 11 O 5.155731 1.541746 21.431644 ( 0.0000, 0.0000, 0.0000) 12 O 0.041903 -0.000206 25.775215 ( 0.0000, 0.0000, 0.0000) 13 O 4.465972 1.536445 24.671490 ( 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 3.198805 3.099951 20.167057 ( 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 0.035767 3.083334 23.362771 ( 0.0000, 0.0000, 0.0000) 23 O 3.178397 3.103410 22.591112 ( 0.0000, 0.0000, 0.0000) 24 O 1.239367 4.662683 21.401511 ( 0.0000, 0.0000, 0.0000) 25 O 5.147802 4.662280 21.419192 ( 0.0000, 0.0000, 0.0000) 26 O -0.034087 3.048101 25.867246 ( 0.0000, 0.0000, 0.0000) 27 O 4.423105 4.661525 24.722913 ( 0.0000, 0.0000, 0.0000) 28 O 1.986348 4.660466 24.970327 ( 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 3.198794 6.224921 20.166962 ( 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 0.035288 6.241214 23.365023 ( 0.0000, 0.0000, 0.0000) 38 O 3.176373 6.221779 22.594426 ( 0.0000, 0.0000, 0.0000) 39 O 1.239798 7.780846 21.411734 ( 0.0000, 0.0000, 0.0000) 40 O 5.154568 7.783056 21.430631 ( 0.0000, 0.0000, 0.0000) 41 O -0.029138 6.275425 25.872373 ( 0.0000, 0.0000, 0.0000) 42 O 4.464694 7.788426 24.684594 ( 0.0000, 0.0000, 0.0000) 43 O 2.021307 7.751204 24.736310 ( 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 0.001587 -0.001063 21.441812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194930 1.513153 21.452647 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.239194 -0.000444 24.942539 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.047257 1.616180 24.730769 ( 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 -0.000826 3.104431 21.442931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191918 4.662822 21.409835 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001206 6.220716 21.443624 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194330 7.810865 21.453032 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.047440 7.707945 24.735569 ( 0.0000, 0.0000, 0.0000) 68 O 3.232415 0.013354 26.631809 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.280263 6.214965 24.542314 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.280406 3.108516 24.537573 ( 0.0000, 0.0000, 2.8000) 71 O 2.019003 1.574224 24.729411 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.097093 4.661653 24.646579 ( 0.0000, 0.0000, 2.8000) 73 O 2.249503 4.648393 26.427844 ( 0.0000, 0.0000, 0.0000) 74 H 1.329586 4.657296 26.774921 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:28:02 -2.96 +inf -522.838342 3 1 +3.5654 iter: 2 06:29:06 -2.82 -2.76 -527.514877 3 1 +4.3062 iter: 3 06:30:11 -2.82 -1.74 -522.757125 3 1 +3.6752 iter: 4 06:31:15 -3.51 -2.86 -522.766908 3 1 +3.6336 iter: 5 06:32:19 -3.99 -3.28 -522.760589 3 1 +3.6430 iter: 6 06:33:24 -4.46 -3.49 -522.763335 3 1 +3.6522 iter: 7 06:34:27 -4.85 -3.58 -522.763454 2 1 +3.6336 iter: 8 06:35:31 -5.23 -3.75 -522.762763 2 1 +3.6481 iter: 9 06:36:35 -5.34 -3.70 -522.768015 2 1 +3.6108 iter: 10 06:37:39 -5.68 -3.49 -522.765113 2 1 +3.6204 iter: 11 06:38:43 -5.74 -3.77 -522.766098 2 1 +3.6122 iter: 12 06:39:46 -5.75 -3.59 -522.765286 2 1 +3.6338 iter: 13 06:40:52 -5.91 -3.90 -522.764978 2 1 +3.6335 iter: 14 06:41:56 -6.04 -3.95 -522.763940 2 1 +3.6432 iter: 15 06:42:59 -6.80 -4.29 -522.764544 2 1 +3.6423 iter: 16 06:44:03 -6.77 -4.20 -522.763882 2 1 +3.6520 iter: 17 06:45:07 -7.02 -4.25 -522.764402 2 1 +3.6484 iter: 18 06:46:11 -6.97 -4.41 -522.764285 2 1 +3.6558 iter: 19 06:47:17 -7.26 -4.39 -522.764472 2 1 +3.6533 iter: 20 06:48:23 -7.17 -4.60 -522.764461 2 1 +3.6577 iter: 21 06:49:28 -7.05 -4.60 -522.764777 2 1 +3.6600 iter: 22 06:50:34 -7.36 -4.68 -522.764456 2 1 +3.6625 iter: 23 06:51:39 -7.49 -4.50 -522.764844 2 1 +3.6612 Converged after 23 iterations. Dipole moment: (-65.786732, -49.125680, -0.166026) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.647030) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001190) 1 O ( 0.000000, 0.000000, 0.026997) 2 O ( 0.000000, 0.000000, -0.010285) 3 O ( 0.000000, 0.000000, -0.010253) 4 O ( 0.000000, 0.000000, -0.022388) 5 O ( 0.000000, 0.000000, -0.002307) 6 O ( 0.000000, 0.000000, -0.000665) 7 O ( 0.000000, 0.000000, -0.000504) 8 O ( 0.000000, 0.000000, 0.020642) 9 O ( 0.000000, 0.000000, -0.001305) 10 O ( 0.000000, 0.000000, 0.002644) 11 O ( 0.000000, 0.000000, 0.000801) 12 O ( 0.000000, 0.000000, 0.002897) 13 O ( 0.000000, 0.000000, 0.030188) 14 O ( 0.000000, 0.000000, -0.000100) 15 O ( 0.000000, 0.000000, 0.024953) 16 O ( 0.000000, 0.000000, -0.009790) 17 O ( 0.000000, 0.000000, -0.009509) 18 O ( 0.000000, 0.000000, -0.007258) 19 O ( 0.000000, 0.000000, 0.000728) 20 O ( 0.000000, 0.000000, -0.001028) 21 O ( 0.000000, 0.000000, -0.000965) 22 O ( 0.000000, 0.000000, 0.038594) 23 O ( 0.000000, 0.000000, 0.056675) 24 O ( 0.000000, 0.000000, -0.002649) 25 O ( 0.000000, 0.000000, -0.003868) 26 O ( 0.000000, 0.000000, -0.135630) 27 O ( 0.000000, 0.000000, 0.094149) 28 O ( 0.000000, 0.000000, 0.059947) 29 O ( 0.000000, 0.000000, -0.000080) 30 O ( 0.000000, 0.000000, 0.024967) 31 O ( 0.000000, 0.000000, -0.010293) 32 O ( 0.000000, 0.000000, -0.010261) 33 O ( 0.000000, 0.000000, -0.007428) 34 O ( 0.000000, 0.000000, 0.000814) 35 O ( 0.000000, 0.000000, -0.000677) 36 O ( 0.000000, 0.000000, -0.000529) 37 O ( 0.000000, 0.000000, 0.037924) 38 O ( 0.000000, 0.000000, 0.057801) 39 O ( 0.000000, 0.000000, 0.002651) 40 O ( 0.000000, 0.000000, 0.000845) 41 O ( 0.000000, 0.000000, -0.139200) 42 O ( 0.000000, 0.000000, 0.030403) 43 O ( 0.000000, 0.000000, 0.025239) 44 O ( 0.000000, 0.000000, 0.141340) 45 O ( 0.000000, 0.000000, 0.139514) 46 O ( 0.000000, 0.000000, 0.139541) 47 Ru ( 0.000000, 0.000000, -0.151530) 48 Ru ( 0.000000, 0.000000, 0.580017) 49 Ru ( 0.000000, 0.000000, -0.068461) 50 Ru ( 0.000000, 0.000000, 0.020729) 51 Ru ( 0.000000, 0.000000, 0.154935) 52 Ru ( 0.000000, 0.000000, -0.123118) 53 Ru ( 0.000000, 0.000000, -0.050331) 54 Ru ( 0.000000, 0.000000, -0.388044) 55 Ru ( 0.000000, 0.000000, -0.148715) 56 Ru ( 0.000000, 0.000000, 0.569709) 57 Ru ( 0.000000, 0.000000, -0.080466) 58 Ru ( 0.000000, 0.000000, 0.041570) 59 Ru ( 0.000000, 0.000000, -0.027685) 60 Ru ( 0.000000, 0.000000, -0.024345) 61 Ru ( 0.000000, 0.000000, -0.148645) 62 Ru ( 0.000000, 0.000000, 0.580155) 63 Ru ( 0.000000, 0.000000, -0.080312) 64 Ru ( 0.000000, 0.000000, 0.019990) 65 Ru ( 0.000000, 0.000000, -0.025382) 66 Ru ( 0.000000, 0.000000, -0.119797) 67 Ru ( 0.000000, 0.000000, -0.404108) 68 O ( 0.000000, 0.000000, -0.082102) 69 Ni ( 0.000000, 0.000000, 1.065553) 70 Ni ( 0.000000, 0.000000, 1.060522) 71 O ( 0.000000, 0.000000, 0.025321) 72 Ni ( 0.000000, 0.000000, 0.680943) 73 O ( 0.000000, 0.000000, 0.019517) 74 H ( 0.000000, 0.000000, 0.000629) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +407.729990 Potential: -558.758023 External: +0.000000 XC: -395.434078 Entropy (-ST): -1.659916 Local: +24.527225 -------------------------- Free energy: -523.594802 Extrapolated: -522.764844 Dipole-layer corrected work functions: 5.648477, 6.152185 eV Spin contamination: 2.733403 electrons Fermi level: -5.90033 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09055 0.29005 -5.87015 0.14171 0 341 -6.03332 0.26361 -5.84958 0.12526 0 342 -5.95496 0.21109 -5.82364 0.10572 0 343 -5.94139 0.20041 -5.79593 0.08679 1 340 -6.05200 0.27335 -5.90903 0.17391 1 341 -6.04598 0.27033 -5.84294 0.12011 1 342 -5.98939 0.23634 -5.82182 0.10440 1 343 -5.95702 0.21268 -5.77037 0.07141 No gap Forces in eV/Ang: 0 O -0.00352 -0.00063 -0.31354 1 O -0.00096 0.00025 0.43337 2 O -0.47215 -0.00267 -0.66939 3 O 0.47389 -0.00290 -0.67076 4 O -0.00265 -0.00097 -0.04484 5 O -0.02886 -0.00120 0.38584 6 O -0.01195 0.00988 -0.06124 7 O 0.01469 0.01161 -0.06604 8 O 0.00662 0.01454 0.02244 9 O -0.01137 0.00069 -0.09154 10 O 0.00183 -0.01660 -0.02062 11 O -0.00846 -0.02226 -0.03048 12 O 0.00239 -0.00029 0.02483 13 O -0.00838 -0.02894 -0.01043 14 O 0.00007 0.00663 -0.35189 15 O -0.00304 0.01730 0.40581 16 O -0.46652 0.00006 -0.67090 17 O 0.46658 0.00007 -0.67035 18 O 0.00029 -0.03181 -0.07443 19 O -0.02983 -0.10128 0.52585 20 O -0.06216 -0.00065 -0.03259 21 O 0.06123 -0.00067 -0.03185 22 O -0.01084 -0.11965 -0.00688 23 O 0.02502 -0.03782 -0.06732 24 O -0.03021 -0.00149 0.00395 25 O 0.03627 0.00024 -0.00705 26 O 0.02207 -0.15993 0.14362 27 O -0.13873 -0.00801 0.05804 28 O -0.01167 0.00560 -0.03270 29 O 0.00024 -0.00676 -0.35153 30 O -0.00320 -0.01719 0.40599 31 O -0.47230 0.00265 -0.66946 32 O 0.47400 0.00281 -0.67083 33 O -0.00018 0.03170 -0.07224 34 O -0.03073 0.09611 0.53208 35 O -0.01181 -0.01085 -0.06149 36 O 0.01450 -0.01248 -0.06598 37 O -0.01334 0.12952 -0.00997 38 O 0.01050 0.04224 -0.05422 39 O 0.00036 0.01737 -0.01881 40 O -0.00738 0.02133 -0.02978 41 O 0.01336 0.17235 0.13728 42 O -0.01983 0.01040 -0.01763 43 O 0.04876 -0.01096 0.00144 44 O 0.00046 -0.00012 1.52102 45 O -0.00017 -0.00276 1.51218 46 O -0.00022 0.00314 1.51227 47 Ru -0.00136 -0.00010 1.64415 48 Ru -0.00227 0.02164 -2.46135 49 Ru -0.00166 -0.00134 0.12962 50 Ru 0.01375 0.02309 -0.29843 51 Ru -0.00305 -0.00024 -0.02243 52 Ru 0.00783 0.06068 0.10621 53 Ru -0.02185 0.00498 -0.02002 54 Ru 0.01100 -0.14550 -0.01638 55 Ru -0.00041 0.00068 1.65769 56 Ru 0.00115 -0.00022 -2.42908 57 Ru 0.01278 -0.06585 0.29500 58 Ru 0.00106 0.00135 -0.34926 59 Ru -0.01310 0.02282 -0.00608 60 Ru 0.02235 0.00049 0.08190 61 Ru -0.00041 -0.00059 1.65782 62 Ru -0.00213 -0.02148 -2.46173 63 Ru 0.01373 0.06455 0.29327 64 Ru 0.01386 -0.02275 -0.29746 65 Ru -0.01281 -0.02187 -0.00307 66 Ru 0.00700 -0.05974 0.10920 67 Ru 0.00712 0.14572 -0.01248 68 O -0.00140 0.00463 0.07659 69 Ni 0.02005 0.00806 -0.05942 70 Ni 0.01748 -0.00864 -0.06221 71 O 0.04724 0.02084 0.01066 72 Ni 0.09531 0.00095 0.08138 73 O -0.07162 -0.01428 -0.05818 74 H -0.03812 -0.00565 0.12772 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200216 -0.000417 20.144109 ( 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 0.053107 -0.002279 23.374621 ( 0.0000, 0.0000, 0.0000) 9 O 3.193907 -0.000396 22.761313 ( 0.0000, 0.0000, 0.0000) 10 O 1.241878 1.543046 21.409282 ( 0.0000, 0.0000, 0.0000) 11 O 5.154128 1.540261 21.427035 ( 0.0000, 0.0000, 0.0000) 12 O 0.040056 0.000345 25.786895 ( 0.0000, 0.0000, 0.0000) 13 O 4.470428 1.518616 24.670745 ( 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 3.199625 3.097288 20.165769 ( 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 0.032378 3.063368 23.357661 ( 0.0000, 0.0000, 0.0000) 23 O 3.179925 3.109487 22.583147 ( 0.0000, 0.0000, 0.0000) 24 O 1.236384 4.662373 21.403262 ( 0.0000, 0.0000, 0.0000) 25 O 5.151073 4.662176 21.418083 ( 0.0000, 0.0000, 0.0000) 26 O -0.030094 3.011175 25.879243 ( 0.0000, 0.0000, 0.0000) 27 O 4.439649 4.660107 24.728354 ( 0.0000, 0.0000, 0.0000) 28 O 1.947825 4.662030 24.969537 ( 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 3.199585 6.227617 20.165614 ( 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 0.032656 6.261555 23.359909 ( 0.0000, 0.0000, 0.0000) 38 O 3.175997 6.215928 22.587382 ( 0.0000, 0.0000, 0.0000) 39 O 1.241741 7.781577 21.408594 ( 0.0000, 0.0000, 0.0000) 40 O 5.152897 7.784445 21.426160 ( 0.0000, 0.0000, 0.0000) 41 O -0.025869 6.313339 25.884695 ( 0.0000, 0.0000, 0.0000) 42 O 4.467438 7.807525 24.681807 ( 0.0000, 0.0000, 0.0000) 43 O 2.018715 7.760283 24.740932 ( 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 0.001949 -0.001033 21.445764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195883 1.511880 21.447726 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241395 -0.000105 24.947694 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048445 1.607761 24.736109 ( 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 -0.000305 3.099351 21.442668 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191858 4.662892 21.403806 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000696 6.225576 21.443536 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195197 7.812273 21.447916 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049799 7.717623 24.741451 ( 0.0000, 0.0000, 0.0000) 68 O 3.233356 0.014544 26.636465 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.282969 6.212732 24.538642 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.281439 3.111138 24.533273 ( 0.0000, 0.0000, 2.8000) 71 O 2.015514 1.565340 24.733357 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.093561 4.662161 24.656094 ( 0.0000, 0.0000, 2.8000) 73 O 2.238369 4.645807 26.424581 ( 0.0000, 0.0000, 0.0000) 74 H 1.327634 4.656146 26.791107 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:54:13 -1.79 +inf -522.993446 3 1 +4.2675 iter: 2 06:55:16 -2.54 -2.73 -523.060786 2 1 +3.5789 iter: 3 06:56:19 -2.82 -2.42 -524.451247 3 1 +4.5133 iter: 4 06:57:23 -3.03 -1.96 -522.773479 3 1 +4.0510 iter: 5 06:58:28 -3.67 -2.90 -522.782694 3 1 +4.0232 iter: 6 06:59:33 -4.10 -3.01 -522.768639 3 1 +3.9637 iter: 7 07:00:36 -4.20 -3.16 -522.775499 3 1 +4.0534 iter: 8 07:01:40 -4.22 -2.95 -522.769689 2 1 +3.9879 iter: 9 07:02:44 -4.55 -3.36 -522.771330 3 1 +3.9664 iter: 10 07:03:48 -4.73 -3.36 -522.772447 2 1 +3.9824 iter: 11 07:04:52 -4.73 -3.39 -522.767438 3 1 +4.0133 iter: 12 07:05:56 -5.08 -3.64 -522.769139 3 1 +4.0410 iter: 13 07:07:01 -5.55 -3.54 -522.770050 2 1 +4.0213 iter: 14 07:08:05 -5.96 -3.80 -522.769007 2 1 +4.0353 iter: 15 07:09:10 -6.19 -3.74 -522.770221 2 1 +4.0423 iter: 16 07:10:13 -6.10 -3.90 -522.771625 2 1 +4.0466 iter: 17 07:11:16 -6.19 -3.90 -522.770309 2 1 +4.0579 iter: 18 07:12:21 -5.91 -3.91 -522.771849 3 1 +4.0845 iter: 19 07:13:25 -5.89 -3.94 -522.772985 2 1 +4.0790 iter: 20 07:14:30 -6.28 -4.03 -522.772460 2 1 +4.0853 iter: 21 07:15:32 -6.69 -4.25 -522.772559 2 1 +4.0917 iter: 22 07:16:36 -6.71 -4.42 -522.773158 2 1 +4.0970 iter: 23 07:17:40 -6.67 -4.22 -522.772891 2 1 +4.1030 iter: 24 07:18:43 -7.08 -4.37 -522.773084 2 1 +4.1074 iter: 25 07:19:49 -7.20 -4.50 -522.773316 2 1 +4.1093 iter: 26 07:20:53 -7.10 -4.37 -522.773508 2 1 +4.1160 iter: 27 07:21:58 -6.70 -4.39 -522.773468 2 1 +4.1317 iter: 28 07:23:02 -6.69 -4.41 -522.773970 2 1 +4.1370 iter: 29 07:24:06 -6.93 -4.70 -522.773935 2 1 +4.1399 iter: 30 07:25:10 -7.12 -4.69 -522.774048 2 1 +4.1457 iter: 31 07:26:14 -7.22 -4.70 -522.774144 2 1 +4.1496 iter: 32 07:27:17 -7.09 -4.78 -522.774341 2 1 +4.1563 iter: 33 07:28:22 -6.88 -4.82 -522.774246 2 1 +4.1656 iter: 34 07:29:27 -7.19 -4.44 -522.774460 2 1 +4.1661 iter: 35 07:30:31 -7.42 -4.65 -522.774509 2 1 +4.1671 Converged after 35 iterations. Dipole moment: (-66.186627, -49.489524, -0.159579) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.159618) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001315) 1 O ( 0.000000, 0.000000, 0.027441) 2 O ( 0.000000, 0.000000, -0.010541) 3 O ( 0.000000, 0.000000, -0.010519) 4 O ( 0.000000, 0.000000, -0.023822) 5 O ( 0.000000, 0.000000, -0.002682) 6 O ( 0.000000, 0.000000, -0.000464) 7 O ( 0.000000, 0.000000, -0.000402) 8 O ( 0.000000, 0.000000, 0.021560) 9 O ( 0.000000, 0.000000, -0.000473) 10 O ( 0.000000, 0.000000, 0.002196) 11 O ( 0.000000, 0.000000, 0.000708) 12 O ( 0.000000, 0.000000, 0.014066) 13 O ( 0.000000, 0.000000, 0.035322) 14 O ( 0.000000, 0.000000, 0.000400) 15 O ( 0.000000, 0.000000, 0.025183) 16 O ( 0.000000, 0.000000, -0.009958) 17 O ( 0.000000, 0.000000, -0.009686) 18 O ( 0.000000, 0.000000, -0.007706) 19 O ( 0.000000, 0.000000, 0.000169) 20 O ( 0.000000, 0.000000, -0.000909) 21 O ( 0.000000, 0.000000, -0.000969) 22 O ( 0.000000, 0.000000, 0.054401) 23 O ( 0.000000, 0.000000, 0.057448) 24 O ( 0.000000, 0.000000, -0.002217) 25 O ( 0.000000, 0.000000, -0.002868) 26 O ( 0.000000, 0.000000, -0.134666) 27 O ( 0.000000, 0.000000, 0.120470) 28 O ( 0.000000, 0.000000, 0.070127) 29 O ( 0.000000, 0.000000, 0.000415) 30 O ( 0.000000, 0.000000, 0.025210) 31 O ( 0.000000, 0.000000, -0.010555) 32 O ( 0.000000, 0.000000, -0.010534) 33 O ( 0.000000, 0.000000, -0.007931) 34 O ( 0.000000, 0.000000, 0.000283) 35 O ( 0.000000, 0.000000, -0.000479) 36 O ( 0.000000, 0.000000, -0.000431) 37 O ( 0.000000, 0.000000, 0.053624) 38 O ( 0.000000, 0.000000, 0.058921) 39 O ( 0.000000, 0.000000, 0.002253) 40 O ( 0.000000, 0.000000, 0.000760) 41 O ( 0.000000, 0.000000, -0.140340) 42 O ( 0.000000, 0.000000, 0.035661) 43 O ( 0.000000, 0.000000, 0.029725) 44 O ( 0.000000, 0.000000, 0.142423) 45 O ( 0.000000, 0.000000, 0.140099) 46 O ( 0.000000, 0.000000, 0.140140) 47 Ru ( 0.000000, 0.000000, -0.154956) 48 Ru ( 0.000000, 0.000000, 0.584826) 49 Ru ( 0.000000, 0.000000, -0.066347) 50 Ru ( 0.000000, 0.000000, 0.020771) 51 Ru ( 0.000000, 0.000000, 0.152090) 52 Ru ( 0.000000, 0.000000, -0.127582) 53 Ru ( 0.000000, 0.000000, -0.056460) 54 Ru ( 0.000000, 0.000000, -0.381644) 55 Ru ( 0.000000, 0.000000, -0.150232) 56 Ru ( 0.000000, 0.000000, 0.569264) 57 Ru ( 0.000000, 0.000000, -0.080007) 58 Ru ( 0.000000, 0.000000, 0.041752) 59 Ru ( 0.000000, 0.000000, -0.002486) 60 Ru ( 0.000000, 0.000000, -0.038243) 61 Ru ( 0.000000, 0.000000, -0.150346) 62 Ru ( 0.000000, 0.000000, 0.585043) 63 Ru ( 0.000000, 0.000000, -0.079796) 64 Ru ( 0.000000, 0.000000, 0.019962) 65 Ru ( 0.000000, 0.000000, 0.000494) 66 Ru ( 0.000000, 0.000000, -0.123922) 67 Ru ( 0.000000, 0.000000, -0.404850) 68 O ( 0.000000, 0.000000, -0.086487) 69 Ni ( 0.000000, 0.000000, 1.157736) 70 Ni ( 0.000000, 0.000000, 1.151417) 71 O ( 0.000000, 0.000000, 0.029857) 72 Ni ( 0.000000, 0.000000, 0.854229) 73 O ( 0.000000, 0.000000, 0.020222) 74 H ( 0.000000, 0.000000, 0.000581) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +412.003780 Potential: -562.333103 External: +0.000000 XC: -396.148649 Entropy (-ST): -1.651288 Local: +24.529107 -------------------------- Free energy: -523.600153 Extrapolated: -522.774509 Dipole-layer corrected work functions: 5.649412, 6.133561 eV Spin contamination: 2.727597 electrons Fermi level: -5.89149 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09063 0.29330 -5.84636 0.12968 0 341 -6.03787 0.27071 -5.83283 0.11914 0 342 -5.95224 0.21579 -5.80881 0.10144 0 343 -5.93917 0.20566 -5.75916 0.07009 1 340 -6.04784 0.27562 -5.89602 0.17044 1 341 -6.03932 0.27144 -5.81128 0.10319 1 342 -6.01541 0.25848 -5.80312 0.09747 1 343 -5.96513 0.22540 -5.75825 0.06959 No gap Forces in eV/Ang: 0 O -0.00325 -0.00063 -0.31312 1 O -0.00165 0.00016 0.43047 2 O -0.47387 -0.00271 -0.66970 3 O 0.47542 -0.00281 -0.67112 4 O -0.00745 -0.00278 0.01941 5 O -0.02513 -0.00193 0.38969 6 O -0.00638 0.01478 -0.07221 7 O 0.00941 0.01621 -0.07412 8 O 0.02011 0.00295 0.12568 9 O -0.01946 -0.00067 -0.15893 10 O -0.01495 -0.02699 -0.01963 11 O -0.00869 -0.03118 -0.03701 12 O 0.01808 -0.00253 -0.03868 13 O -0.07588 0.13884 -0.04390 14 O 0.00005 0.00260 -0.35534 15 O -0.00350 0.02047 0.39693 16 O -0.46657 0.00003 -0.66998 17 O 0.46656 0.00002 -0.66985 18 O -0.00784 -0.00628 -0.09494 19 O -0.02796 -0.07920 0.51456 20 O -0.06208 -0.00075 -0.02817 21 O 0.06152 -0.00074 -0.02441 22 O 0.00553 -0.06755 0.07078 23 O 0.05959 -0.12818 0.01996 24 O -0.01061 -0.00028 0.01422 25 O 0.03149 0.00360 0.01131 26 O -0.04300 -0.01890 0.17042 27 O -0.40801 0.00419 -0.00969 28 O 0.21952 -0.00482 -0.06362 29 O 0.00023 -0.00308 -0.35509 30 O -0.00377 -0.02049 0.39712 31 O -0.47401 0.00271 -0.66981 32 O 0.47548 0.00274 -0.67121 33 O -0.00909 0.00648 -0.08784 34 O -0.02882 0.07330 0.52209 35 O -0.00632 -0.01552 -0.07225 36 O 0.00918 -0.01685 -0.07388 37 O -0.00087 0.06912 0.06988 38 O 0.05539 0.11903 0.00346 39 O -0.01722 0.02994 -0.01558 40 O -0.00209 0.03206 -0.02903 41 O -0.06581 0.03539 0.16609 42 O -0.04592 -0.13751 -0.04721 43 O 0.13344 -0.08836 -0.05425 44 O 0.00042 -0.00012 1.52141 45 O -0.00012 -0.00286 1.51095 46 O -0.00022 0.00316 1.51101 47 Ru -0.00129 -0.00002 1.64746 48 Ru -0.00190 0.02274 -2.46408 49 Ru 0.00008 -0.00069 0.06082 50 Ru 0.01255 0.01070 -0.30195 51 Ru -0.00111 0.00215 -0.14485 52 Ru 0.00065 0.05358 0.13350 53 Ru -0.04205 0.00410 0.02880 54 Ru 0.01724 -0.11108 -0.07344 55 Ru -0.00082 -0.00150 1.65965 56 Ru 0.00149 -0.00036 -2.42535 57 Ru 0.01468 -0.07961 0.27199 58 Ru 0.00446 0.00155 -0.34317 59 Ru -0.01910 0.04178 -0.03866 60 Ru 0.03228 0.00409 0.10243 61 Ru -0.00076 0.00147 1.65974 62 Ru -0.00165 -0.02238 -2.46441 63 Ru 0.01607 0.07867 0.26939 64 Ru 0.01284 -0.01036 -0.30071 65 Ru -0.01878 -0.03748 -0.03490 66 Ru -0.00185 -0.05431 0.14382 67 Ru -0.00398 0.10936 -0.07993 68 O -0.01539 -0.00107 0.07042 69 Ni 0.01269 0.02364 -0.09391 70 Ni 0.02467 -0.03476 -0.09688 71 O 0.13966 0.10068 -0.05700 72 Ni 0.10073 -0.00412 0.16966 73 O -0.03282 0.00941 -0.04767 74 H -0.06520 -0.00296 0.14552 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199851 -0.000478 20.145983 ( 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 0.053098 -0.002687 23.377500 ( 0.0000, 0.0000, 0.0000) 9 O 3.193843 -0.000515 22.759628 ( 0.0000, 0.0000, 0.0000) 10 O 1.241286 1.542836 21.409798 ( 0.0000, 0.0000, 0.0000) 11 O 5.154415 1.540240 21.427718 ( 0.0000, 0.0000, 0.0000) 12 O 0.040666 0.000187 25.783473 ( 0.0000, 0.0000, 0.0000) 13 O 4.468844 1.524272 24.670513 ( 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 3.199351 3.097725 20.164855 ( 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 0.033172 3.067219 23.359462 ( 0.0000, 0.0000, 0.0000) 23 O 3.180108 3.106662 22.584958 ( 0.0000, 0.0000, 0.0000) 24 O 1.236864 4.662440 21.402939 ( 0.0000, 0.0000, 0.0000) 25 O 5.150722 4.662232 21.418408 ( 0.0000, 0.0000, 0.0000) 26 O -0.031623 3.019835 25.878321 ( 0.0000, 0.0000, 0.0000) 27 O 4.431186 4.660460 24.727055 ( 0.0000, 0.0000, 0.0000) 28 O 1.959167 4.661421 24.969288 ( 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 3.199308 6.227172 20.164786 ( 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 0.033227 6.257631 23.361722 ( 0.0000, 0.0000, 0.0000) 38 O 3.176601 6.218639 22.588832 ( 0.0000, 0.0000, 0.0000) 39 O 1.241150 7.781765 21.409136 ( 0.0000, 0.0000, 0.0000) 40 O 5.153264 7.784493 21.426884 ( 0.0000, 0.0000, 0.0000) 41 O -0.027329 6.304591 25.883713 ( 0.0000, 0.0000, 0.0000) 42 O 4.466412 7.801524 24.682035 ( 0.0000, 0.0000, 0.0000) 43 O 2.020561 7.757206 24.739356 ( 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 0.001829 -0.001024 21.443504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195689 1.513007 21.450603 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.240409 -0.000119 24.946625 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048362 1.607946 24.734103 ( 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 -0.000674 3.101164 21.442330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192256 4.662902 21.406614 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001059 6.223856 21.443199 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195001 7.811117 21.450932 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049246 7.717139 24.739268 ( 0.0000, 0.0000, 0.0000) 68 O 3.232988 0.014261 26.636179 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.282539 6.213518 24.538501 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.281496 3.110181 24.533247 ( 0.0000, 0.0000, 2.8000) 71 O 2.017635 1.568495 24.731972 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.093078 4.662007 24.655505 ( 0.0000, 0.0000, 2.8000) 73 O 2.240397 4.646505 26.424702 ( 0.0000, 0.0000, 0.0000) 74 H 1.327607 4.656384 26.788853 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:32:53 -2.86 +inf -522.800358 3 1 +3.9761 iter: 2 07:33:56 -3.35 -3.05 -523.224871 3 1 +4.4921 iter: 3 07:34:58 -3.63 -2.26 -522.787011 3 1 +4.2578 iter: 4 07:36:01 -4.15 -3.17 -522.783411 3 1 +4.0885 iter: 5 07:37:06 -4.46 -3.37 -522.790917 3 1 +4.0680 iter: 6 07:38:10 -4.86 -3.28 -522.784604 3 1 +4.0650 iter: 7 07:39:14 -5.27 -3.47 -522.783400 2 1 +4.0764 iter: 8 07:40:17 -5.47 -3.67 -522.781940 2 1 +4.0780 iter: 9 07:41:21 -5.56 -3.83 -522.786174 2 1 +4.0423 iter: 10 07:42:26 -5.30 -3.40 -522.780132 2 1 +4.0861 iter: 11 07:43:30 -5.56 -3.58 -522.782134 3 1 +4.0858 iter: 12 07:44:34 -5.76 -3.89 -522.781269 2 1 +4.0756 iter: 13 07:45:36 -6.03 -4.11 -522.781706 2 1 +4.0671 iter: 14 07:46:39 -6.46 -4.30 -522.781567 2 1 +4.0658 iter: 15 07:47:43 -6.70 -4.36 -522.782048 2 1 +4.0588 iter: 16 07:48:46 -7.14 -4.20 -522.781401 2 1 +4.0638 iter: 17 07:49:50 -7.26 -4.32 -522.781687 2 1 +4.0611 iter: 18 07:50:53 -7.00 -4.50 -522.781590 2 1 +4.0533 iter: 19 07:51:57 -7.02 -4.39 -522.781634 2 1 +4.0519 iter: 20 07:53:01 -7.17 -4.77 -522.781470 2 1 +4.0514 iter: 21 07:54:04 -7.65 -4.54 -522.781693 2 1 +4.0489 Converged after 21 iterations. Dipole moment: (-66.047718, -49.408655, -0.163501) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.063472) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001299) 1 O ( 0.000000, 0.000000, 0.027338) 2 O ( 0.000000, 0.000000, -0.010490) 3 O ( 0.000000, 0.000000, -0.010466) 4 O ( 0.000000, 0.000000, -0.023834) 5 O ( 0.000000, 0.000000, -0.002618) 6 O ( 0.000000, 0.000000, -0.000447) 7 O ( 0.000000, 0.000000, -0.000374) 8 O ( 0.000000, 0.000000, 0.021021) 9 O ( 0.000000, 0.000000, -0.000367) 10 O ( 0.000000, 0.000000, 0.002492) 11 O ( 0.000000, 0.000000, 0.000861) 12 O ( 0.000000, 0.000000, 0.010857) 13 O ( 0.000000, 0.000000, 0.034481) 14 O ( 0.000000, 0.000000, 0.000309) 15 O ( 0.000000, 0.000000, 0.025122) 16 O ( 0.000000, 0.000000, -0.009879) 17 O ( 0.000000, 0.000000, -0.009604) 18 O ( 0.000000, 0.000000, -0.007864) 19 O ( 0.000000, 0.000000, 0.000088) 20 O ( 0.000000, 0.000000, -0.000897) 21 O ( 0.000000, 0.000000, -0.000933) 22 O ( 0.000000, 0.000000, 0.052527) 23 O ( 0.000000, 0.000000, 0.057422) 24 O ( 0.000000, 0.000000, -0.002170) 25 O ( 0.000000, 0.000000, -0.002823) 26 O ( 0.000000, 0.000000, -0.138017) 27 O ( 0.000000, 0.000000, 0.116883) 28 O ( 0.000000, 0.000000, 0.068087) 29 O ( 0.000000, 0.000000, 0.000318) 30 O ( 0.000000, 0.000000, 0.025144) 31 O ( 0.000000, 0.000000, -0.010508) 32 O ( 0.000000, 0.000000, -0.010486) 33 O ( 0.000000, 0.000000, -0.008081) 34 O ( 0.000000, 0.000000, 0.000204) 35 O ( 0.000000, 0.000000, -0.000460) 36 O ( 0.000000, 0.000000, -0.000403) 37 O ( 0.000000, 0.000000, 0.051709) 38 O ( 0.000000, 0.000000, 0.058783) 39 O ( 0.000000, 0.000000, 0.002545) 40 O ( 0.000000, 0.000000, 0.000920) 41 O ( 0.000000, 0.000000, -0.143715) 42 O ( 0.000000, 0.000000, 0.034789) 43 O ( 0.000000, 0.000000, 0.029289) 44 O ( 0.000000, 0.000000, 0.142305) 45 O ( 0.000000, 0.000000, 0.139994) 46 O ( 0.000000, 0.000000, 0.140034) 47 Ru ( 0.000000, 0.000000, -0.155329) 48 Ru ( 0.000000, 0.000000, 0.585012) 49 Ru ( 0.000000, 0.000000, -0.066706) 50 Ru ( 0.000000, 0.000000, 0.019827) 51 Ru ( 0.000000, 0.000000, 0.153823) 52 Ru ( 0.000000, 0.000000, -0.127174) 53 Ru ( 0.000000, 0.000000, -0.056837) 54 Ru ( 0.000000, 0.000000, -0.390294) 55 Ru ( 0.000000, 0.000000, -0.149627) 56 Ru ( 0.000000, 0.000000, 0.569325) 57 Ru ( 0.000000, 0.000000, -0.079697) 58 Ru ( 0.000000, 0.000000, 0.040936) 59 Ru ( 0.000000, 0.000000, -0.002909) 60 Ru ( 0.000000, 0.000000, -0.039589) 61 Ru ( 0.000000, 0.000000, -0.149827) 62 Ru ( 0.000000, 0.000000, 0.585236) 63 Ru ( 0.000000, 0.000000, -0.079494) 64 Ru ( 0.000000, 0.000000, 0.018890) 65 Ru ( 0.000000, 0.000000, 0.000580) 66 Ru ( 0.000000, 0.000000, -0.123721) 67 Ru ( 0.000000, 0.000000, -0.414725) 68 O ( 0.000000, 0.000000, -0.086903) 69 Ni ( 0.000000, 0.000000, 1.142564) 70 Ni ( 0.000000, 0.000000, 1.136304) 71 O ( 0.000000, 0.000000, 0.029430) 72 Ni ( 0.000000, 0.000000, 0.849882) 73 O ( 0.000000, 0.000000, 0.019870) 74 H ( 0.000000, 0.000000, 0.000599) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +410.855107 Potential: -561.378973 External: +0.000000 XC: -395.962119 Entropy (-ST): -1.653762 Local: +24.531173 -------------------------- Free energy: -523.608574 Extrapolated: -522.781693 Dipole-layer corrected work functions: 5.648931, 6.144978 eV Spin contamination: 2.760448 electrons Fermi level: -5.89695 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09398 0.29255 -5.85460 0.13189 0 341 -6.04075 0.26938 -5.84196 0.12196 0 342 -5.95457 0.21339 -5.81704 0.10340 0 343 -5.94299 0.20437 -5.76827 0.07213 1 340 -6.05228 0.27513 -5.90237 0.17118 1 341 -6.04335 0.27071 -5.82007 0.10558 1 342 -6.01300 0.25381 -5.81318 0.10067 1 343 -5.96674 0.22257 -5.76447 0.07000 No gap Forces in eV/Ang: 0 O -0.00335 -0.00062 -0.31215 1 O -0.00144 0.00022 0.43080 2 O -0.47374 -0.00264 -0.66969 3 O 0.47531 -0.00274 -0.67112 4 O -0.00644 -0.00238 0.03344 5 O -0.02604 -0.00177 0.38540 6 O -0.00773 0.01280 -0.07044 7 O 0.01066 0.01429 -0.07330 8 O 0.01509 0.00451 0.07787 9 O -0.00981 -0.00059 -0.10011 10 O -0.01303 -0.01543 -0.01421 11 O -0.00928 -0.02079 -0.03098 12 O 0.02229 -0.00146 -0.01856 13 O -0.06894 0.07687 -0.03832 14 O 0.00009 0.00277 -0.35395 15 O -0.00332 0.01932 0.39883 16 O -0.46641 0.00003 -0.67023 17 O 0.46645 0.00003 -0.67002 18 O -0.00515 0.00361 -0.05098 19 O -0.02974 -0.08021 0.51603 20 O -0.06098 -0.00070 -0.03063 21 O 0.06036 -0.00072 -0.02812 22 O 0.00215 -0.03920 0.04789 23 O 0.05518 -0.08427 0.00902 24 O -0.00628 -0.00005 0.01464 25 O 0.02119 0.00277 0.00755 26 O -0.01735 -0.09308 0.10996 27 O -0.23556 0.00096 0.01843 28 O 0.11652 -0.00233 -0.04642 29 O 0.00025 -0.00317 -0.35367 30 O -0.00357 -0.01930 0.39913 31 O -0.47388 0.00263 -0.66978 32 O 0.47538 0.00268 -0.67120 33 O -0.00626 -0.00323 -0.04671 34 O -0.03060 0.07462 0.52346 35 O -0.00765 -0.01365 -0.07056 36 O 0.01044 -0.01502 -0.07313 37 O -0.00355 0.03966 0.04815 38 O 0.04770 0.08335 0.00423 39 O -0.01452 0.01794 -0.01101 40 O -0.00460 0.02188 -0.02457 41 O -0.04193 0.09616 0.10470 42 O -0.05102 -0.09106 -0.04718 43 O 0.11332 -0.06341 -0.04360 44 O 0.00044 -0.00012 1.52298 45 O -0.00012 -0.00329 1.51336 46 O -0.00021 0.00364 1.51344 47 Ru -0.00128 -0.00002 1.64708 48 Ru -0.00199 0.02241 -2.46444 49 Ru -0.00045 -0.00097 0.08827 50 Ru 0.01287 0.01530 -0.30165 51 Ru -0.00067 0.00205 -0.10066 52 Ru 0.00051 0.02490 0.06579 53 Ru -0.01843 0.00324 0.05712 54 Ru 0.01111 -0.03026 -0.02060 55 Ru -0.00078 -0.00116 1.65976 56 Ru 0.00136 -0.00037 -2.42772 57 Ru 0.01376 -0.07563 0.27732 58 Ru 0.00470 0.00155 -0.34417 59 Ru -0.00786 0.00468 -0.01763 60 Ru 0.01988 0.00162 0.04168 61 Ru -0.00074 0.00114 1.65983 62 Ru -0.00176 -0.02206 -2.46477 63 Ru 0.01506 0.07449 0.27529 64 Ru 0.01315 -0.01501 -0.30036 65 Ru -0.00734 -0.00239 -0.01521 66 Ru -0.00113 -0.02513 0.07264 67 Ru -0.00236 0.02992 -0.02359 68 O -0.01097 -0.00079 0.03332 69 Ni 0.00263 0.01464 -0.06658 70 Ni 0.01069 -0.02234 -0.06807 71 O 0.11284 0.07675 -0.03835 72 Ni 0.04210 -0.00285 0.15003 73 O -0.03765 0.00357 -0.03473 74 H -0.04062 -0.00310 0.10939 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199651 -0.000549 20.146754 ( 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 0.053515 -0.002601 23.380253 ( 0.0000, 0.0000, 0.0000) 9 O 3.193530 -0.000548 22.756488 ( 0.0000, 0.0000, 0.0000) 10 O 1.240949 1.542297 21.409390 ( 0.0000, 0.0000, 0.0000) 11 O 5.154187 1.539598 21.426889 ( 0.0000, 0.0000, 0.0000) 12 O 0.041305 0.000135 25.782221 ( 0.0000, 0.0000, 0.0000) 13 O 4.467099 1.527282 24.669461 ( 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 3.199172 3.097762 20.163071 ( 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 0.033216 3.066429 23.360880 ( 0.0000, 0.0000, 0.0000) 23 O 3.181543 3.103902 22.585252 ( 0.0000, 0.0000, 0.0000) 24 O 1.236634 4.662443 21.403253 ( 0.0000, 0.0000, 0.0000) 25 O 5.151375 4.662311 21.418612 ( 0.0000, 0.0000, 0.0000) 26 O -0.032735 3.018762 25.881345 ( 0.0000, 0.0000, 0.0000) 27 O 4.423116 4.660520 24.727232 ( 0.0000, 0.0000, 0.0000) 28 O 1.963552 4.660965 24.968396 ( 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 3.199101 6.227142 20.163130 ( 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 0.033146 6.258366 23.363204 ( 0.0000, 0.0000, 0.0000) 38 O 3.177949 6.221361 22.588873 ( 0.0000, 0.0000, 0.0000) 39 O 1.240762 7.782363 21.408826 ( 0.0000, 0.0000, 0.0000) 40 O 5.153179 7.785165 21.426239 ( 0.0000, 0.0000, 0.0000) 41 O -0.028873 6.305670 25.886743 ( 0.0000, 0.0000, 0.0000) 42 O 4.465074 7.798192 24.680813 ( 0.0000, 0.0000, 0.0000) 43 O 2.023674 7.755116 24.738075 ( 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 0.001782 -0.000971 21.440636 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195699 1.514056 21.452997 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.239779 -0.000007 24.947879 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.048697 1.606319 24.733253 ( 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 -0.000983 3.101692 21.441729 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192892 4.662933 21.408356 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001355 6.223399 21.442666 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194969 7.810068 21.453514 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049191 7.718775 24.738311 ( 0.0000, 0.0000, 0.0000) 68 O 3.232659 0.014220 26.637253 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.282680 6.213996 24.536612 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.281870 3.109512 24.531321 ( 0.0000, 0.0000, 2.8000) 71 O 2.020781 1.570927 24.730862 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.091583 4.661919 24.659509 ( 0.0000, 0.0000, 2.8000) 73 O 2.239326 4.646735 26.423621 ( 0.0000, 0.0000, 0.0000) 74 H 1.326768 4.656325 26.791695 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:56:28 -3.06 +inf -522.817007 3 1 +4.1006 iter: 2 07:57:30 -2.86 -2.78 -526.668777 3 1 +2.8396 iter: 3 07:58:33 -2.77 -1.84 -522.697122 3 1 +3.8132 iter: 4 07:59:36 -3.44 -3.10 -522.775517 3 1 +3.9640 iter: 5 08:00:39 -3.85 -3.34 -522.786230 3 1 +4.0332 iter: 6 08:01:42 -4.25 -3.42 -522.786708 3 1 +4.0106 iter: 7 08:02:45 -4.78 -3.65 -522.788870 2 1 +3.9906 iter: 8 08:03:48 -5.18 -3.59 -522.786310 2 1 +4.0161 iter: 9 08:04:53 -5.49 -3.54 -522.788589 2 1 +4.0021 iter: 10 08:05:55 -5.59 -3.83 -522.787920 2 1 +3.9932 iter: 11 08:06:59 -5.70 -3.89 -522.787643 2 1 +4.0059 iter: 12 08:08:02 -5.98 -3.86 -522.787235 2 1 +3.9991 iter: 13 08:09:04 -6.17 -4.01 -522.788357 2 1 +3.9911 iter: 14 08:10:07 -6.06 -4.09 -522.787283 2 1 +3.9961 iter: 15 08:11:10 -6.36 -4.11 -522.787829 2 1 +3.9936 iter: 16 08:12:13 -6.80 -4.32 -522.787868 2 1 +3.9890 iter: 17 08:13:16 -7.28 -4.50 -522.787775 2 1 +3.9898 iter: 18 08:14:20 -7.30 -4.39 -522.787708 2 1 +3.9861 iter: 19 08:15:23 -7.45 -4.47 -522.788111 2 1 +3.9842 Converged after 19 iterations. Dipole moment: (-65.953285, -49.410876, -0.164574) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.996815) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001287) 1 O ( 0.000000, 0.000000, 0.027325) 2 O ( 0.000000, 0.000000, -0.010330) 3 O ( 0.000000, 0.000000, -0.010308) 4 O ( 0.000000, 0.000000, -0.023808) 5 O ( 0.000000, 0.000000, -0.002578) 6 O ( 0.000000, 0.000000, -0.000425) 7 O ( 0.000000, 0.000000, -0.000348) 8 O ( 0.000000, 0.000000, 0.020591) 9 O ( 0.000000, 0.000000, -0.000250) 10 O ( 0.000000, 0.000000, 0.002627) 11 O ( 0.000000, 0.000000, 0.000978) 12 O ( 0.000000, 0.000000, 0.009244) 13 O ( 0.000000, 0.000000, 0.034007) 14 O ( 0.000000, 0.000000, 0.000265) 15 O ( 0.000000, 0.000000, 0.025182) 16 O ( 0.000000, 0.000000, -0.009699) 17 O ( 0.000000, 0.000000, -0.009427) 18 O ( 0.000000, 0.000000, -0.007916) 19 O ( 0.000000, 0.000000, 0.000097) 20 O ( 0.000000, 0.000000, -0.000881) 21 O ( 0.000000, 0.000000, -0.000902) 22 O ( 0.000000, 0.000000, 0.051640) 23 O ( 0.000000, 0.000000, 0.056593) 24 O ( 0.000000, 0.000000, -0.002146) 25 O ( 0.000000, 0.000000, -0.002845) 26 O ( 0.000000, 0.000000, -0.139535) 27 O ( 0.000000, 0.000000, 0.112399) 28 O ( 0.000000, 0.000000, 0.066365) 29 O ( 0.000000, 0.000000, 0.000269) 30 O ( 0.000000, 0.000000, 0.025201) 31 O ( 0.000000, 0.000000, -0.010351) 32 O ( 0.000000, 0.000000, -0.010329) 33 O ( 0.000000, 0.000000, -0.008132) 34 O ( 0.000000, 0.000000, 0.000215) 35 O ( 0.000000, 0.000000, -0.000437) 36 O ( 0.000000, 0.000000, -0.000376) 37 O ( 0.000000, 0.000000, 0.050804) 38 O ( 0.000000, 0.000000, 0.057870) 39 O ( 0.000000, 0.000000, 0.002678) 40 O ( 0.000000, 0.000000, 0.001040) 41 O ( 0.000000, 0.000000, -0.145236) 42 O ( 0.000000, 0.000000, 0.034303) 43 O ( 0.000000, 0.000000, 0.028705) 44 O ( 0.000000, 0.000000, 0.141536) 45 O ( 0.000000, 0.000000, 0.139360) 46 O ( 0.000000, 0.000000, 0.139398) 47 Ru ( 0.000000, 0.000000, -0.153770) 48 Ru ( 0.000000, 0.000000, 0.582387) 49 Ru ( 0.000000, 0.000000, -0.066520) 50 Ru ( 0.000000, 0.000000, 0.019162) 51 Ru ( 0.000000, 0.000000, 0.156142) 52 Ru ( 0.000000, 0.000000, -0.126419) 53 Ru ( 0.000000, 0.000000, -0.056072) 54 Ru ( 0.000000, 0.000000, -0.394224) 55 Ru ( 0.000000, 0.000000, -0.147704) 56 Ru ( 0.000000, 0.000000, 0.567780) 57 Ru ( 0.000000, 0.000000, -0.079149) 58 Ru ( 0.000000, 0.000000, 0.040528) 59 Ru ( 0.000000, 0.000000, -0.004596) 60 Ru ( 0.000000, 0.000000, -0.039878) 61 Ru ( 0.000000, 0.000000, -0.147962) 62 Ru ( 0.000000, 0.000000, 0.582587) 63 Ru ( 0.000000, 0.000000, -0.078953) 64 Ru ( 0.000000, 0.000000, 0.018144) 65 Ru ( 0.000000, 0.000000, -0.000781) 66 Ru ( 0.000000, 0.000000, -0.123282) 67 Ru ( 0.000000, 0.000000, -0.419090) 68 O ( 0.000000, 0.000000, -0.086077) 69 Ni ( 0.000000, 0.000000, 1.127002) 70 Ni ( 0.000000, 0.000000, 1.120455) 71 O ( 0.000000, 0.000000, 0.028825) 72 Ni ( 0.000000, 0.000000, 0.846013) 73 O ( 0.000000, 0.000000, 0.019506) 74 H ( 0.000000, 0.000000, 0.000613) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +410.291382 Potential: -560.928099 External: +0.000000 XC: -395.853944 Entropy (-ST): -1.653995 Local: +24.529547 -------------------------- Free energy: -523.615109 Extrapolated: -522.788111 Dipole-layer corrected work functions: 5.648522, 6.147824 eV Spin contamination: 2.766963 electrons Fermi level: -5.89817 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09415 0.29217 -5.85857 0.13409 0 341 -6.04145 0.26911 -5.84485 0.12325 0 342 -5.95399 0.21201 -5.82095 0.10533 0 343 -5.94284 0.20328 -5.77162 0.07334 1 340 -6.05306 0.27492 -5.90409 0.17160 1 341 -6.04185 0.26932 -5.82188 0.10601 1 342 -6.00937 0.25083 -5.81502 0.10111 1 343 -5.96556 0.22079 -5.76658 0.07050 No gap Forces in eV/Ang: 0 O -0.00347 -0.00060 -0.30990 1 O -0.00131 0.00025 0.43045 2 O -0.47340 -0.00257 -0.66939 3 O 0.47496 -0.00267 -0.67082 4 O -0.00731 -0.00178 0.05176 5 O -0.02631 -0.00173 0.36278 6 O -0.00781 0.01048 -0.07216 7 O 0.01072 0.01187 -0.07565 8 O 0.01198 0.00219 -0.00164 9 O 0.00330 0.00009 -0.01701 10 O -0.00840 0.00198 -0.00575 11 O -0.00711 -0.00569 -0.02198 12 O 0.02359 -0.00029 0.00473 13 O -0.03200 0.00779 -0.02810 14 O -0.00001 0.00169 -0.35237 15 O -0.00315 0.01806 0.40140 16 O -0.46593 0.00002 -0.67007 17 O 0.46600 0.00002 -0.66987 18 O -0.00355 0.01821 0.01195 19 O -0.03099 -0.07922 0.51272 20 O -0.05949 -0.00061 -0.03503 21 O 0.05904 -0.00066 -0.03354 22 O -0.00247 -0.02223 0.01478 23 O 0.04409 -0.01907 0.00130 24 O 0.01495 0.00025 0.02353 25 O -0.00279 0.00224 0.01166 26 O -0.00563 -0.11676 0.07006 27 O -0.03591 0.00058 0.01431 28 O 0.00848 0.00057 -0.03425 29 O 0.00012 -0.00204 -0.35213 30 O -0.00339 -0.01799 0.40178 31 O -0.47354 0.00258 -0.66947 32 O 0.47503 0.00262 -0.67089 33 O -0.00460 -0.01684 0.01228 34 O -0.03173 0.07401 0.52044 35 O -0.00771 -0.01151 -0.07224 36 O 0.01048 -0.01272 -0.07549 37 O -0.00638 0.02188 0.01780 38 O 0.04427 0.02418 0.00034 39 O -0.00902 0.00054 -0.00297 40 O -0.00445 0.00755 -0.01595 41 O -0.02348 0.12218 0.06745 42 O -0.02457 -0.02093 -0.03008 43 O 0.05503 -0.01494 -0.02517 44 O 0.00044 -0.00013 1.52475 45 O -0.00012 -0.00360 1.51525 46 O -0.00022 0.00400 1.51535 47 Ru -0.00128 -0.00002 1.64704 48 Ru -0.00203 0.02193 -2.46551 49 Ru -0.00041 -0.00127 0.10633 50 Ru 0.01287 0.01854 -0.30632 51 Ru -0.00304 0.00247 -0.03513 52 Ru -0.00424 -0.00394 -0.02180 53 Ru 0.01266 -0.00110 0.05515 54 Ru 0.00862 0.05026 0.01586 55 Ru -0.00078 -0.00109 1.65939 56 Ru 0.00133 -0.00040 -2.43084 57 Ru 0.01304 -0.07215 0.26929 58 Ru 0.00523 0.00164 -0.34730 59 Ru 0.00271 -0.01632 0.01801 60 Ru 0.00524 -0.00133 -0.00735 61 Ru -0.00075 0.00108 1.65946 62 Ru -0.00180 -0.02159 -2.46583 63 Ru 0.01439 0.07096 0.26845 64 Ru 0.01318 -0.01844 -0.30478 65 Ru 0.00406 0.01686 0.01923 66 Ru -0.00474 0.00494 -0.01893 67 Ru 0.00437 -0.05444 0.01529 68 O -0.00380 -0.00124 0.02232 69 Ni -0.01530 0.01055 -0.03870 70 Ni -0.00778 -0.01481 -0.03733 71 O 0.05088 0.02837 -0.02063 72 Ni -0.04835 -0.00185 0.11952 73 O -0.04206 0.00317 0.03897 74 H -0.00620 -0.00293 0.05762 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199713 -0.000599 20.145914 ( 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 0.054356 -0.001971 23.380947 ( 0.0000, 0.0000, 0.0000) 9 O 3.193107 -0.000440 22.753327 ( 0.0000, 0.0000, 0.0000) 10 O 1.241133 1.541697 21.408007 ( 0.0000, 0.0000, 0.0000) 11 O 5.153424 1.538518 21.424470 ( 0.0000, 0.0000, 0.0000) 12 O 0.041675 0.000249 25.784510 ( 0.0000, 0.0000, 0.0000) 13 O 4.466430 1.525251 24.667850 ( 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 3.199176 3.097384 20.161366 ( 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 0.032232 3.059636 23.360980 ( 0.0000, 0.0000, 0.0000) 23 O 3.183927 3.102886 22.583479 ( 0.0000, 0.0000, 0.0000) 24 O 1.235923 4.662362 21.404466 ( 0.0000, 0.0000, 0.0000) 25 O 5.152780 4.662393 21.418731 ( 0.0000, 0.0000, 0.0000) 26 O -0.033000 3.006006 25.888672 ( 0.0000, 0.0000, 0.0000) 27 O 4.419824 4.660219 24.728724 ( 0.0000, 0.0000, 0.0000) 28 O 1.956635 4.660959 24.966874 ( 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 3.199055 6.227563 20.161533 ( 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 0.032233 6.265166 23.363434 ( 0.0000, 0.0000, 0.0000) 38 O 3.179815 6.222424 22.586968 ( 0.0000, 0.0000, 0.0000) 39 O 1.240850 7.783119 21.407600 ( 0.0000, 0.0000, 0.0000) 40 O 5.152576 7.786280 21.424142 ( 0.0000, 0.0000, 0.0000) 41 O -0.029928 6.318862 25.894209 ( 0.0000, 0.0000, 0.0000) 42 O 4.464475 7.800350 24.678500 ( 0.0000, 0.0000, 0.0000) 43 O 2.026416 7.755712 24.737869 ( 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 0.001797 -0.000870 21.438617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195878 1.514486 21.453207 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.240076 0.000153 24.951185 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.049507 1.603214 24.734061 ( 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 -0.001072 3.100529 21.441370 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193509 4.662966 21.408056 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001415 6.224577 21.442438 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195077 7.809694 21.453887 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049916 7.722179 24.739133 ( 0.0000, 0.0000, 0.0000) 68 O 3.232576 0.014500 26.640115 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.283324 6.213958 24.533239 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.282386 3.109411 24.527755 ( 0.0000, 0.0000, 2.8000) 71 O 2.023271 1.570874 24.730567 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.090148 4.661951 24.667733 ( 0.0000, 0.0000, 2.8000) 73 O 2.234613 4.646340 26.422668 ( 0.0000, 0.0000, 0.0000) 74 H 1.325395 4.655901 26.799747 ( 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 08:17:37 -2.70 +inf -523.033243 3 1 +4.3453 iter: 2 08:18:41 -2.10 -2.41 -548.413491 3 1 +4.0240 iter: 3 08:19:44 -2.10 -1.44 -522.591327 4 1 +3.6433 iter: 4 08:20:48 -2.77 -2.85 -522.772385 3 1 +4.0148 iter: 5 08:21:52 -3.20 -3.18 -522.798222 3 1 +3.9904 iter: 6 08:22:55 -3.72 -3.11 -522.797704 3 1 +4.0249 iter: 7 08:23:59 -4.19 -3.39 -522.795170 3 1 +4.0058 iter: 8 08:25:02 -4.42 -3.47 -522.795792 3 1 +4.0903 iter: 9 08:26:05 -4.86 -3.20 -522.800031 2 1 +4.0294 iter: 10 08:27:08 -5.25 -3.41 -522.794464 3 1 +4.0333 iter: 11 08:28:11 -5.50 -3.76 -522.795527 2 1 +4.0374 iter: 12 08:29:14 -5.56 -3.79 -522.793649 3 1 +4.0312 iter: 13 08:30:17 -5.56 -3.76 -522.793418 2 1 +4.0586 iter: 14 08:31:20 -5.78 -3.57 -522.795944 2 1 +4.0311 iter: 15 08:32:23 -5.80 -3.83 -522.793795 2 1 +4.0425 iter: 16 08:33:27 -6.09 -4.09 -522.793967 2 1 +4.0489 iter: 17 08:34:30 -6.48 -3.98 -522.794421 2 1 +4.0462 iter: 18 08:35:33 -6.83 -4.22 -522.794361 2 1 +4.0408 iter: 19 08:36:36 -7.06 -4.29 -522.794428 2 1 +4.0453 iter: 20 08:37:39 -6.97 -4.25 -522.794928 2 1 +4.0454 iter: 21 08:38:42 -6.92 -4.58 -522.794975 2 1 +4.0442 iter: 22 08:39:45 -7.23 -4.68 -522.794870 2 1 +4.0467 iter: 23 08:40:48 -7.28 -4.55 -522.795395 2 1 +4.0444 iter: 24 08:41:51 -7.42 -4.50 -522.795366 2 1 +4.0442 Converged after 24 iterations. Dipole moment: (-65.925083, -49.513528, -0.162745) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.039544) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001370) 1 O ( 0.000000, 0.000000, 0.027257) 2 O ( 0.000000, 0.000000, -0.010190) 3 O ( 0.000000, 0.000000, -0.010171) 4 O ( 0.000000, 0.000000, -0.023706) 5 O ( 0.000000, 0.000000, -0.002696) 6 O ( 0.000000, 0.000000, -0.000360) 7 O ( 0.000000, 0.000000, -0.000310) 8 O ( 0.000000, 0.000000, 0.020859) 9 O ( 0.000000, 0.000000, 0.000296) 10 O ( 0.000000, 0.000000, 0.002585) 11 O ( 0.000000, 0.000000, 0.001066) 12 O ( 0.000000, 0.000000, 0.009368) 13 O ( 0.000000, 0.000000, 0.034949) 14 O ( 0.000000, 0.000000, 0.000450) 15 O ( 0.000000, 0.000000, 0.025214) 16 O ( 0.000000, 0.000000, -0.009535) 17 O ( 0.000000, 0.000000, -0.009272) 18 O ( 0.000000, 0.000000, -0.007917) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, -0.000837) 21 O ( 0.000000, 0.000000, -0.000870) 22 O ( 0.000000, 0.000000, 0.054249) 23 O ( 0.000000, 0.000000, 0.055674) 24 O ( 0.000000, 0.000000, -0.002003) 25 O ( 0.000000, 0.000000, -0.002643) 26 O ( 0.000000, 0.000000, -0.140086) 27 O ( 0.000000, 0.000000, 0.111684) 28 O ( 0.000000, 0.000000, 0.066595) 29 O ( 0.000000, 0.000000, 0.000449) 30 O ( 0.000000, 0.000000, 0.025229) 31 O ( 0.000000, 0.000000, -0.010214) 32 O ( 0.000000, 0.000000, -0.010196) 33 O ( 0.000000, 0.000000, -0.008138) 34 O ( 0.000000, 0.000000, 0.000143) 35 O ( 0.000000, 0.000000, -0.000372) 36 O ( 0.000000, 0.000000, -0.000338) 37 O ( 0.000000, 0.000000, 0.053368) 38 O ( 0.000000, 0.000000, 0.056883) 39 O ( 0.000000, 0.000000, 0.002645) 40 O ( 0.000000, 0.000000, 0.001131) 41 O ( 0.000000, 0.000000, -0.146079) 42 O ( 0.000000, 0.000000, 0.035238) 43 O ( 0.000000, 0.000000, 0.029111) 44 O ( 0.000000, 0.000000, 0.141124) 45 O ( 0.000000, 0.000000, 0.139111) 46 O ( 0.000000, 0.000000, 0.139145) 47 Ru ( 0.000000, 0.000000, -0.151254) 48 Ru ( 0.000000, 0.000000, 0.580112) 49 Ru ( 0.000000, 0.000000, -0.065845) 50 Ru ( 0.000000, 0.000000, 0.018519) 51 Ru ( 0.000000, 0.000000, 0.157718) 52 Ru ( 0.000000, 0.000000, -0.124479) 53 Ru ( 0.000000, 0.000000, -0.056310) 54 Ru ( 0.000000, 0.000000, -0.395065) 55 Ru ( 0.000000, 0.000000, -0.145215) 56 Ru ( 0.000000, 0.000000, 0.566936) 57 Ru ( 0.000000, 0.000000, -0.078279) 58 Ru ( 0.000000, 0.000000, 0.040289) 59 Ru ( 0.000000, 0.000000, 0.000077) 60 Ru ( 0.000000, 0.000000, -0.042326) 61 Ru ( 0.000000, 0.000000, -0.145542) 62 Ru ( 0.000000, 0.000000, 0.580265) 63 Ru ( 0.000000, 0.000000, -0.078090) 64 Ru ( 0.000000, 0.000000, 0.017437) 65 Ru ( 0.000000, 0.000000, 0.004278) 66 Ru ( 0.000000, 0.000000, -0.121813) 67 Ru ( 0.000000, 0.000000, -0.420931) 68 O ( 0.000000, 0.000000, -0.086302) 69 Ni ( 0.000000, 0.000000, 1.123226) 70 Ni ( 0.000000, 0.000000, 1.115848) 71 O ( 0.000000, 0.000000, 0.029193) 72 Ni ( 0.000000, 0.000000, 0.870889) 73 O ( 0.000000, 0.000000, 0.019187) 74 H ( 0.000000, 0.000000, 0.000619) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +410.792882 Potential: -561.387674 External: +0.000000 XC: -395.901655 Entropy (-ST): -1.650757 Local: +24.526458 -------------------------- Free energy: -523.620744 Extrapolated: -522.795366 Dipole-layer corrected work functions: 5.648868, 6.142623 eV Spin contamination: 2.749891 electrons Fermi level: -5.89575 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09321 0.29270 -5.85558 0.13364 0 341 -6.04162 0.27045 -5.84212 0.12302 0 342 -5.95156 0.21200 -5.81933 0.10592 0 343 -5.94329 0.20556 -5.76562 0.07132 1 340 -6.05127 0.27523 -5.90109 0.17112 1 341 -6.03692 0.26801 -5.81532 0.10304 1 342 -6.01151 0.25363 -5.80791 0.09784 1 343 -5.96429 0.22165 -5.76457 0.07073 No gap Forces in eV/Ang: 0 O -0.00353 -0.00057 -0.31055 1 O -0.00142 0.00027 0.42974 2 O -0.47246 -0.00242 -0.67068 3 O 0.47398 -0.00251 -0.67209 4 O -0.01020 -0.00125 0.06361 5 O -0.02537 -0.00185 0.35697 6 O -0.00729 0.01029 -0.07242 7 O 0.01017 0.01176 -0.07569 8 O 0.01142 -0.00232 -0.01323 9 O 0.01094 -0.00048 0.00613 10 O -0.00445 0.00599 -0.00548 11 O -0.00530 0.00109 -0.01555 12 O 0.02351 0.00032 -0.00567 13 O -0.02650 0.01917 -0.03017 14 O -0.00008 -0.00043 -0.35274 15 O -0.00312 0.01759 0.40068 16 O -0.46485 0.00001 -0.67104 17 O 0.46493 0.00001 -0.67093 18 O -0.00416 0.03522 0.03638 19 O -0.03078 -0.07248 0.51408 20 O -0.05777 -0.00055 -0.03491 21 O 0.05752 -0.00064 -0.03335 22 O 0.00318 -0.04003 0.00634 23 O 0.03204 -0.00846 0.02390 24 O 0.02102 0.00067 0.02283 25 O -0.01353 0.00280 0.01026 26 O -0.00133 -0.07318 0.08912 27 O 0.00877 0.00224 0.01226 28 O -0.00086 0.00323 0.02112 29 O 0.00002 0.00005 -0.35251 30 O -0.00338 -0.01749 0.40121 31 O -0.47259 0.00244 -0.67076 32 O 0.47403 0.00246 -0.67216 33 O -0.00537 -0.03382 0.03630 34 O -0.03140 0.06751 0.52240 35 O -0.00720 -0.01136 -0.07259 36 O 0.00991 -0.01261 -0.07561 37 O -0.00012 0.04259 0.01021 38 O 0.05316 0.01232 0.01162 39 O -0.00472 -0.00380 -0.00203 40 O -0.00275 0.00121 -0.00906 41 O -0.01180 0.09042 0.07031 42 O -0.01240 -0.02398 -0.02488 43 O 0.03843 -0.00511 -0.02699 44 O 0.00041 -0.00014 1.52402 45 O -0.00013 -0.00357 1.51409 46 O -0.00025 0.00399 1.51421 47 Ru -0.00127 -0.00001 1.64318 48 Ru -0.00196 0.02197 -2.46621 49 Ru 0.00015 -0.00145 0.10587 50 Ru 0.01268 0.02143 -0.30757 51 Ru -0.00518 0.00239 -0.03298 52 Ru -0.00598 -0.03689 -0.04911 53 Ru 0.02050 -0.00085 0.05361 54 Ru 0.00290 0.07764 0.00777 55 Ru -0.00085 -0.00139 1.65478 56 Ru 0.00140 -0.00044 -2.43258 57 Ru 0.01256 -0.07202 0.26702 58 Ru 0.00630 0.00188 -0.34379 59 Ru 0.00574 -0.01419 0.02119 60 Ru 0.00227 -0.00094 -0.04562 61 Ru -0.00082 0.00137 1.65482 62 Ru -0.00171 -0.02161 -2.46649 63 Ru 0.01397 0.07086 0.26652 64 Ru 0.01309 -0.02160 -0.30571 65 Ru 0.00677 0.01530 0.02209 66 Ru -0.00580 0.03812 -0.04821 67 Ru -0.00226 -0.08143 0.00647 68 O 0.00328 -0.00086 0.02169 69 Ni -0.03056 0.01084 -0.01646 70 Ni -0.02358 -0.01367 -0.01212 71 O 0.03710 0.01329 -0.02051 72 Ni -0.10921 -0.00248 0.10439 73 O 0.00041 0.00593 0.05747 74 H -0.00159 -0.00235 0.01405 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199655 -0.000716 20.145025 ( 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 0.056458 -0.000648 23.381916 ( 0.0000, 0.0000, 0.0000) 9 O 3.192470 -0.000205 22.746669 ( 0.0000, 0.0000, 0.0000) 10 O 1.241630 1.540491 21.404695 ( 0.0000, 0.0000, 0.0000) 11 O 5.151621 1.536200 21.418782 ( 0.0000, 0.0000, 0.0000) 12 O 0.042810 0.000540 25.789737 ( 0.0000, 0.0000, 0.0000) 13 O 4.464630 1.520951 24.663664 ( 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 3.199122 3.097414 20.158540 ( 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 0.030123 3.042664 23.361033 ( 0.0000, 0.0000, 0.0000) 23 O 3.189556 3.100761 22.580264 ( 0.0000, 0.0000, 0.0000) 24 O 1.234686 4.662190 21.407577 ( 0.0000, 0.0000, 0.0000) 25 O 5.155604 4.662635 21.419092 ( 0.0000, 0.0000, 0.0000) 26 O -0.033453 2.976300 25.907499 ( 0.0000, 0.0000, 0.0000) 27 O 4.413647 4.659588 24.732323 ( 0.0000, 0.0000, 0.0000) 28 O 1.940003 4.661141 24.965126 ( 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 3.198863 6.227649 20.158944 ( 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 0.030266 6.282273 23.363856 ( 0.0000, 0.0000, 0.0000) 38 O 3.185079 6.224666 22.582971 ( 0.0000, 0.0000, 0.0000) 39 O 1.241128 7.784706 21.404716 ( 0.0000, 0.0000, 0.0000) 40 O 5.151174 7.788718 21.419303 ( 0.0000, 0.0000, 0.0000) 41 O -0.032158 6.350133 25.912656 ( 0.0000, 0.0000, 0.0000) 42 O 4.463215 7.805173 24.672932 ( 0.0000, 0.0000, 0.0000) 43 O 2.032868 7.757404 24.737041 ( 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 0.001711 -0.000606 21.433599 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196179 1.514054 21.452285 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241252 0.000519 24.959368 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051270 1.597711 24.735787 ( 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 -0.001115 3.097632 21.440900 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194893 4.663046 21.405651 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001384 6.227539 21.442275 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195230 7.810276 21.453300 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.051394 7.728353 24.740855 ( 0.0000, 0.0000, 0.0000) 68 O 3.232636 0.015162 26.647257 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.284024 6.213990 24.525771 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.282850 3.109054 24.519972 ( 0.0000, 0.0000, 2.8000) 71 O 2.029198 1.570404 24.729647 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.089894 4.661978 24.687831 ( 0.0000, 0.0000, 2.8000) 73 O 2.224858 4.645551 26.421654 ( 0.0000, 0.0000, 0.0000) 74 H 1.322200 4.654891 26.817597 ( 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 08:44:06 -1.98 +inf -523.786347 3 1 +4.6566 iter: 2 08:45:08 -1.46 -2.11 -619.280838 36 1 +3.5891 iter: 3 08:46:12 -1.60 -1.22 -523.333331 37 1 +3.4492 iter: 4 08:47:16 -2.32 -2.20 -522.878079 3 1 +4.2349 iter: 5 08:48:18 -2.86 -2.69 -522.921046 3 1 +4.0040 iter: 6 08:49:21 -3.28 -2.58 -522.816748 3 1 +4.1219 iter: 7 08:50:24 -3.54 -2.98 -522.802742 3 1 +4.2555 iter: 8 08:51:26 -4.11 -3.04 -522.819874 3 1 +4.1630 iter: 9 08:52:29 -4.41 -3.02 -522.799871 3 1 +4.2092 iter: 10 08:53:32 -4.53 -3.32 -522.800128 2 1 +4.2357 iter: 11 08:54:35 -4.67 -3.38 -522.802571 3 1 +4.1743 iter: 12 08:55:37 -4.92 -3.30 -522.799034 3 1 +4.2287 iter: 13 08:56:40 -5.08 -3.45 -522.799119 3 1 +4.2409 iter: 14 08:57:43 -5.09 -3.56 -522.806736 3 1 +4.2156 iter: 15 08:58:46 -5.25 -3.41 -522.799205 3 1 +4.2317 iter: 16 08:59:49 -5.68 -3.72 -522.799880 2 1 +4.2445 iter: 17 09:00:52 -5.88 -3.71 -522.800428 2 1 +4.2289 iter: 18 09:01:55 -6.33 -3.93 -522.799971 2 1 +4.2401 iter: 19 09:02:58 -6.42 -3.80 -522.800172 2 1 +4.2471 iter: 20 09:04:00 -6.30 -3.82 -522.802215 3 1 +4.2404 iter: 21 09:05:06 -6.15 -3.89 -522.800727 2 1 +4.2479 iter: 22 09:06:09 -6.29 -3.97 -522.801118 2 1 +4.2540 iter: 23 09:07:12 -6.22 -4.03 -522.802484 2 1 +4.2434 iter: 24 09:08:15 -6.38 -3.89 -522.801255 2 1 +4.2560 iter: 25 09:09:19 -6.57 -4.01 -522.801853 2 1 +4.2599 iter: 26 09:10:22 -6.16 -4.31 -522.802898 2 1 +4.2621 iter: 27 09:11:24 -6.65 -4.21 -522.801872 2 1 +4.2620 iter: 28 09:12:27 -6.82 -4.38 -522.802511 2 1 +4.2647 iter: 29 09:13:32 -6.82 -4.54 -522.802727 2 1 +4.2654 iter: 30 09:14:34 -7.06 -4.45 -522.802285 2 1 +4.2743 iter: 31 09:15:38 -7.01 -4.16 -522.802682 2 1 +4.2711 iter: 32 09:16:41 -7.64 -4.89 -522.802685 2 1 +4.2705 Converged after 32 iterations. Dipole moment: (-65.826504, -49.742548, -0.159746) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.259644) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001413) 1 O ( 0.000000, 0.000000, 0.027375) 2 O ( 0.000000, 0.000000, -0.010062) 3 O ( 0.000000, 0.000000, -0.010044) 4 O ( 0.000000, 0.000000, -0.023960) 5 O ( 0.000000, 0.000000, -0.002961) 6 O ( 0.000000, 0.000000, -0.000208) 7 O ( 0.000000, 0.000000, -0.000250) 8 O ( 0.000000, 0.000000, 0.021787) 9 O ( 0.000000, 0.000000, 0.001266) 10 O ( 0.000000, 0.000000, 0.002416) 11 O ( 0.000000, 0.000000, 0.001245) 12 O ( 0.000000, 0.000000, 0.012031) 13 O ( 0.000000, 0.000000, 0.037528) 14 O ( 0.000000, 0.000000, 0.000881) 15 O ( 0.000000, 0.000000, 0.025438) 16 O ( 0.000000, 0.000000, -0.009359) 17 O ( 0.000000, 0.000000, -0.009121) 18 O ( 0.000000, 0.000000, -0.008204) 19 O ( 0.000000, 0.000000, -0.000209) 20 O ( 0.000000, 0.000000, -0.000734) 21 O ( 0.000000, 0.000000, -0.000813) 22 O ( 0.000000, 0.000000, 0.061936) 23 O ( 0.000000, 0.000000, 0.055208) 24 O ( 0.000000, 0.000000, -0.001458) 25 O ( 0.000000, 0.000000, -0.001761) 26 O ( 0.000000, 0.000000, -0.138316) 27 O ( 0.000000, 0.000000, 0.117698) 28 O ( 0.000000, 0.000000, 0.068515) 29 O ( 0.000000, 0.000000, 0.000872) 30 O ( 0.000000, 0.000000, 0.025447) 31 O ( 0.000000, 0.000000, -0.010091) 32 O ( 0.000000, 0.000000, -0.010073) 33 O ( 0.000000, 0.000000, -0.008416) 34 O ( 0.000000, 0.000000, -0.000061) 35 O ( 0.000000, 0.000000, -0.000217) 36 O ( 0.000000, 0.000000, -0.000277) 37 O ( 0.000000, 0.000000, 0.060897) 38 O ( 0.000000, 0.000000, 0.056199) 39 O ( 0.000000, 0.000000, 0.002491) 40 O ( 0.000000, 0.000000, 0.001322) 41 O ( 0.000000, 0.000000, -0.145043) 42 O ( 0.000000, 0.000000, 0.037799) 43 O ( 0.000000, 0.000000, 0.031092) 44 O ( 0.000000, 0.000000, 0.141321) 45 O ( 0.000000, 0.000000, 0.139498) 46 O ( 0.000000, 0.000000, 0.139524) 47 Ru ( 0.000000, 0.000000, -0.148094) 48 Ru ( 0.000000, 0.000000, 0.580363) 49 Ru ( 0.000000, 0.000000, -0.064996) 50 Ru ( 0.000000, 0.000000, 0.017699) 51 Ru ( 0.000000, 0.000000, 0.157118) 52 Ru ( 0.000000, 0.000000, -0.123702) 53 Ru ( 0.000000, 0.000000, -0.057797) 54 Ru ( 0.000000, 0.000000, -0.391648) 55 Ru ( 0.000000, 0.000000, -0.142476) 56 Ru ( 0.000000, 0.000000, 0.568755) 57 Ru ( 0.000000, 0.000000, -0.077583) 58 Ru ( 0.000000, 0.000000, 0.039678) 59 Ru ( 0.000000, 0.000000, 0.022174) 60 Ru ( 0.000000, 0.000000, -0.051323) 61 Ru ( 0.000000, 0.000000, -0.142889) 62 Ru ( 0.000000, 0.000000, 0.580394) 63 Ru ( 0.000000, 0.000000, -0.077402) 64 Ru ( 0.000000, 0.000000, 0.016530) 65 Ru ( 0.000000, 0.000000, 0.027131) 66 Ru ( 0.000000, 0.000000, -0.122281) 67 Ru ( 0.000000, 0.000000, -0.420097) 68 O ( 0.000000, 0.000000, -0.086861) 69 Ni ( 0.000000, 0.000000, 1.139321) 70 Ni ( 0.000000, 0.000000, 1.130207) 71 O ( 0.000000, 0.000000, 0.031081) 72 Ni ( 0.000000, 0.000000, 0.954351) 73 O ( 0.000000, 0.000000, 0.018600) 74 H ( 0.000000, 0.000000, 0.000613) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +412.133341 Potential: -562.565940 External: +0.000000 XC: -396.068712 Entropy (-ST): -1.639608 Local: +24.518430 -------------------------- Free energy: -523.622489 Extrapolated: -522.802685 Dipole-layer corrected work functions: 5.649070, 6.133725 eV Spin contamination: 2.716393 electrons Fermi level: -5.89140 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09466 0.29473 -5.84804 0.13109 0 341 -6.04576 0.27466 -5.83584 0.12152 0 342 -5.96264 0.22365 -5.81601 0.10666 0 343 -5.94932 0.21363 -5.75777 0.06937 1 340 -6.04890 0.27617 -5.89446 0.16922 1 341 -6.03187 0.26764 -5.80687 0.10014 1 342 -6.01895 0.26056 -5.78243 0.08390 1 343 -5.96605 0.22614 -5.75829 0.06966 No gap Forces in eV/Ang: 0 O -0.00344 -0.00054 -0.30870 1 O -0.00151 0.00029 0.42937 2 O -0.47374 -0.00210 -0.66956 3 O 0.47514 -0.00225 -0.67086 4 O -0.01817 0.00002 0.05737 5 O -0.02334 -0.00217 0.31839 6 O -0.00738 0.00915 -0.07546 7 O 0.01007 0.01078 -0.07830 8 O 0.00734 -0.00999 -0.06149 9 O 0.00650 -0.00135 0.03369 10 O 0.01022 0.01603 -0.00429 11 O 0.01218 0.03074 0.01698 12 O 0.01735 0.00216 -0.05766 13 O 0.00963 0.02502 -0.02063 14 O -0.00016 -0.00364 -0.35273 15 O -0.00305 0.01690 0.39852 16 O -0.46570 -0.00001 -0.66936 17 O 0.46581 -0.00001 -0.66946 18 O -0.00584 0.04876 0.07886 19 O -0.02943 -0.05482 0.50988 20 O -0.05509 -0.00037 -0.03931 21 O 0.05511 -0.00058 -0.03798 22 O 0.03557 0.03254 0.04277 23 O -0.02271 0.02551 0.05245 24 O 0.03500 0.00259 0.02476 25 O -0.03215 0.00238 0.02363 26 O -0.00249 0.02855 0.04837 27 O 0.13924 0.00566 -0.03203 28 O 0.00444 0.00325 0.10144 29 O -0.00014 0.00321 -0.35256 30 O -0.00326 -0.01673 0.39926 31 O -0.47383 0.00214 -0.66960 32 O 0.47517 0.00222 -0.67091 33 O -0.00651 -0.04621 0.07551 34 O -0.02975 0.05045 0.52000 35 O -0.00728 -0.01043 -0.07563 36 O 0.00979 -0.01165 -0.07836 37 O 0.03121 -0.01968 0.03942 38 O 0.02520 -0.03443 0.03796 39 O 0.01097 -0.01614 0.00086 40 O 0.01088 -0.02573 0.01799 41 O 0.00583 -0.03638 0.03609 42 O 0.02273 -0.02517 -0.00218 43 O -0.06091 0.00764 -0.01821 44 O 0.00033 -0.00015 1.52371 45 O -0.00012 -0.00375 1.51251 46 O -0.00026 0.00421 1.51269 47 Ru -0.00125 -0.00001 1.64865 48 Ru -0.00186 0.02229 -2.46820 49 Ru 0.00109 -0.00189 0.09463 50 Ru 0.01253 0.02570 -0.31788 51 Ru -0.00806 0.00246 0.02029 52 Ru -0.01146 -0.04624 -0.08910 53 Ru 0.05275 -0.00093 0.04969 54 Ru -0.00072 0.11480 0.01460 55 Ru -0.00097 -0.00195 1.65848 56 Ru 0.00134 -0.00047 -2.43537 57 Ru 0.01156 -0.07041 0.24809 58 Ru 0.00788 0.00240 -0.33992 59 Ru 0.00967 -0.00818 0.02912 60 Ru -0.00388 -0.00393 -0.04864 61 Ru -0.00094 0.00192 1.65847 62 Ru -0.00161 -0.02195 -2.46840 63 Ru 0.01288 0.06941 0.24897 64 Ru 0.01311 -0.02643 -0.31525 65 Ru 0.01090 0.01058 0.02959 66 Ru -0.00793 0.05110 -0.09489 67 Ru 0.00083 -0.10534 0.00608 68 O 0.01911 0.00496 0.01430 69 Ni -0.05520 0.00432 0.02840 70 Ni -0.04891 -0.00083 0.03929 71 O -0.03077 -0.02215 -0.00699 72 Ni -0.21845 -0.00436 0.07712 73 O 0.03306 0.00142 0.12050 74 H 0.03699 0.00028 -0.10524 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199435 -0.000692 20.146275 ( 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 0.055962 -0.001164 23.381048 ( 0.0000, 0.0000, 0.0000) 9 O 3.192769 -0.000296 22.748890 ( 0.0000, 0.0000, 0.0000) 10 O 1.241496 1.541031 21.405658 ( 0.0000, 0.0000, 0.0000) 11 O 5.152259 1.537180 21.420588 ( 0.0000, 0.0000, 0.0000) 12 O 0.042800 0.000465 25.787589 ( 0.0000, 0.0000, 0.0000) 13 O 4.464923 1.522840 24.664571 ( 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 3.199047 3.098046 20.160245 ( 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 0.031136 3.048182 23.361571 ( 0.0000, 0.0000, 0.0000) 23 O 3.187882 3.101429 22.581909 ( 0.0000, 0.0000, 0.0000) 24 O 1.235525 4.662273 21.406986 ( 0.0000, 0.0000, 0.0000) 25 O 5.154376 4.662602 21.419284 ( 0.0000, 0.0000, 0.0000) 26 O -0.033409 2.985411 25.902614 ( 0.0000, 0.0000, 0.0000) 27 O 4.416343 4.659861 24.730952 ( 0.0000, 0.0000, 0.0000) 28 O 1.945726 4.661146 24.966508 ( 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 3.198817 6.227013 20.160550 ( 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 0.031160 6.276833 23.364269 ( 0.0000, 0.0000, 0.0000) 38 O 3.184035 6.223903 22.584666 ( 0.0000, 0.0000, 0.0000) 39 O 1.241067 7.784063 21.405615 ( 0.0000, 0.0000, 0.0000) 40 O 5.151697 7.787762 21.420901 ( 0.0000, 0.0000, 0.0000) 41 O -0.031588 6.340518 25.907704 ( 0.0000, 0.0000, 0.0000) 42 O 4.463565 7.803071 24.674456 ( 0.0000, 0.0000, 0.0000) 43 O 2.030786 7.756761 24.736895 ( 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 0.001634 -0.000648 21.435025 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195941 1.513673 21.451671 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.241429 0.000387 24.957456 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050751 1.600910 24.735342 ( 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 -0.000998 3.098394 21.441438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194476 4.662980 21.405904 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001271 6.226789 21.442729 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195068 7.810660 21.452550 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.050923 7.724994 24.740317 ( 0.0000, 0.0000, 0.0000) 68 O 3.232775 0.014986 26.645479 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.283134 6.214118 24.528133 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.282161 3.109021 24.522555 ( 0.0000, 0.0000, 2.8000) 71 O 2.027550 1.570618 24.729669 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.092467 4.661908 24.683053 ( 0.0000, 0.0000, 2.8000) 73 O 2.228175 4.645865 26.423362 ( 0.0000, 0.0000, 0.0000) 74 H 1.323427 4.655198 26.811308 ( 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 09:18:52 -2.97 +inf -522.815652 3 1 +4.2045 iter: 2 09:19:56 -3.58 -3.26 -522.918419 3 1 +4.4276 iter: 3 09:21:00 -3.86 -2.55 -522.834369 3 1 +4.1890 iter: 4 09:22:04 -4.25 -2.92 -522.808099 3 1 +4.2737 iter: 5 09:23:07 -5.12 -3.39 -522.806740 3 1 +4.2442 iter: 6 09:24:11 -5.41 -3.64 -522.804176 2 1 +4.2574 iter: 7 09:25:14 -5.47 -3.69 -522.803920 2 1 +4.2637 iter: 8 09:26:18 -5.60 -3.59 -522.808308 3 1 +4.2334 iter: 9 09:27:22 -5.55 -3.54 -522.804018 2 1 +4.2485 iter: 10 09:28:24 -5.58 -3.94 -522.805251 3 1 +4.2628 iter: 11 09:29:26 -5.79 -3.83 -522.805530 2 1 +4.2450 iter: 12 09:30:30 -6.40 -4.08 -522.805168 2 1 +4.2422 iter: 13 09:31:32 -6.84 -4.21 -522.805030 2 1 +4.2430 iter: 14 09:32:34 -7.25 -4.35 -522.805312 2 1 +4.2422 iter: 15 09:33:37 -7.40 -4.26 -522.804907 2 1 +4.2436 iter: 16 09:34:39 -7.20 -4.51 -522.804921 2 1 +4.2475 iter: 17 09:35:42 -7.31 -4.37 -522.805141 2 1 +4.2430 iter: 18 09:36:44 -7.51 -4.48 -522.805078 2 1 +4.2422 Converged after 18 iterations. Dipole moment: (-65.833904, -49.665044, -0.161251) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.246213) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001419) 1 O ( 0.000000, 0.000000, 0.027349) 2 O ( 0.000000, 0.000000, -0.010095) 3 O ( 0.000000, 0.000000, -0.010076) 4 O ( 0.000000, 0.000000, -0.023794) 5 O ( 0.000000, 0.000000, -0.003029) 6 O ( 0.000000, 0.000000, -0.000233) 7 O ( 0.000000, 0.000000, -0.000265) 8 O ( 0.000000, 0.000000, 0.021991) 9 O ( 0.000000, 0.000000, 0.001385) 10 O ( 0.000000, 0.000000, 0.002559) 11 O ( 0.000000, 0.000000, 0.001263) 12 O ( 0.000000, 0.000000, 0.011188) 13 O ( 0.000000, 0.000000, 0.036915) 14 O ( 0.000000, 0.000000, 0.000853) 15 O ( 0.000000, 0.000000, 0.025384) 16 O ( 0.000000, 0.000000, -0.009406) 17 O ( 0.000000, 0.000000, -0.009162) 18 O ( 0.000000, 0.000000, -0.008243) 19 O ( 0.000000, 0.000000, -0.000287) 20 O ( 0.000000, 0.000000, -0.000745) 21 O ( 0.000000, 0.000000, -0.000820) 22 O ( 0.000000, 0.000000, 0.061782) 23 O ( 0.000000, 0.000000, 0.055961) 24 O ( 0.000000, 0.000000, -0.001323) 25 O ( 0.000000, 0.000000, -0.001546) 26 O ( 0.000000, 0.000000, -0.140221) 27 O ( 0.000000, 0.000000, 0.118565) 28 O ( 0.000000, 0.000000, 0.068277) 29 O ( 0.000000, 0.000000, 0.000840) 30 O ( 0.000000, 0.000000, 0.025393) 31 O ( 0.000000, 0.000000, -0.010125) 32 O ( 0.000000, 0.000000, -0.010106) 33 O ( 0.000000, 0.000000, -0.008452) 34 O ( 0.000000, 0.000000, -0.000142) 35 O ( 0.000000, 0.000000, -0.000242) 36 O ( 0.000000, 0.000000, -0.000291) 37 O ( 0.000000, 0.000000, 0.060784) 38 O ( 0.000000, 0.000000, 0.056955) 39 O ( 0.000000, 0.000000, 0.002626) 40 O ( 0.000000, 0.000000, 0.001342) 41 O ( 0.000000, 0.000000, -0.146915) 42 O ( 0.000000, 0.000000, 0.037199) 43 O ( 0.000000, 0.000000, 0.030941) 44 O ( 0.000000, 0.000000, 0.141758) 45 O ( 0.000000, 0.000000, 0.139938) 46 O ( 0.000000, 0.000000, 0.139965) 47 Ru ( 0.000000, 0.000000, -0.148466) 48 Ru ( 0.000000, 0.000000, 0.582212) 49 Ru ( 0.000000, 0.000000, -0.065506) 50 Ru ( 0.000000, 0.000000, 0.017212) 51 Ru ( 0.000000, 0.000000, 0.155421) 52 Ru ( 0.000000, 0.000000, -0.122540) 53 Ru ( 0.000000, 0.000000, -0.058713) 54 Ru ( 0.000000, 0.000000, -0.398446) 55 Ru ( 0.000000, 0.000000, -0.142971) 56 Ru ( 0.000000, 0.000000, 0.570322) 57 Ru ( 0.000000, 0.000000, -0.077770) 58 Ru ( 0.000000, 0.000000, 0.038828) 59 Ru ( 0.000000, 0.000000, 0.026828) 60 Ru ( 0.000000, 0.000000, -0.053688) 61 Ru ( 0.000000, 0.000000, -0.143428) 62 Ru ( 0.000000, 0.000000, 0.582226) 63 Ru ( 0.000000, 0.000000, -0.077553) 64 Ru ( 0.000000, 0.000000, 0.015965) 65 Ru ( 0.000000, 0.000000, 0.032143) 66 Ru ( 0.000000, 0.000000, -0.121374) 67 Ru ( 0.000000, 0.000000, -0.427296) 68 O ( 0.000000, 0.000000, -0.088070) 69 Ni ( 0.000000, 0.000000, 1.139417) 70 Ni ( 0.000000, 0.000000, 1.130409) 71 O ( 0.000000, 0.000000, 0.030954) 72 Ni ( 0.000000, 0.000000, 0.958234) 73 O ( 0.000000, 0.000000, 0.018762) 74 H ( 0.000000, 0.000000, 0.000614) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.827872 Potential: -562.289225 External: +0.000000 XC: -396.046416 Entropy (-ST): -1.641780 Local: +24.523581 -------------------------- Free energy: -523.625968 Extrapolated: -522.805078 Dipole-layer corrected work functions: 5.648748, 6.137970 eV Spin contamination: 2.736363 electrons Fermi level: -5.89336 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09608 0.29454 -5.85038 0.13139 0 341 -6.04564 0.27365 -5.83817 0.12181 0 342 -5.96117 0.22111 -5.81716 0.10607 0 343 -5.95126 0.21361 -5.76028 0.06968 1 340 -6.05062 0.27605 -5.89671 0.16946 1 341 -6.03504 0.26828 -5.80912 0.10035 1 342 -6.02010 0.26010 -5.78870 0.08663 1 343 -5.96651 0.22505 -5.76082 0.06997 No gap Forces in eV/Ang: 0 O -0.00341 -0.00052 -0.30977 1 O -0.00137 0.00032 0.42822 2 O -0.47399 -0.00253 -0.66976 3 O 0.47544 -0.00269 -0.67107 4 O -0.01439 -0.00014 0.02912 5 O -0.02427 -0.00202 0.33266 6 O -0.00866 0.00941 -0.07208 7 O 0.01126 0.01122 -0.07538 8 O 0.00663 -0.00478 -0.03504 9 O 0.00981 -0.00122 0.01514 10 O 0.00162 0.01102 -0.00617 11 O 0.00417 0.01635 0.00354 12 O 0.01922 0.00156 -0.06088 13 O 0.00453 0.01207 -0.01852 14 O -0.00007 -0.00227 -0.35275 15 O -0.00303 0.01683 0.39729 16 O -0.46596 -0.00004 -0.66982 17 O 0.46611 -0.00004 -0.66984 18 O -0.00452 0.03314 0.03822 19 O -0.02973 -0.05691 0.51286 20 O -0.05594 -0.00042 -0.03759 21 O 0.05567 -0.00062 -0.03636 22 O 0.02084 -0.01656 0.02397 23 O -0.00188 0.01180 0.02101 24 O 0.01399 0.00192 0.02525 25 O -0.00970 0.00194 0.02116 26 O 0.00195 0.01778 0.06487 27 O 0.05436 0.00235 -0.01961 28 O -0.02211 0.00477 0.08304 29 O -0.00003 0.00187 -0.35249 30 O -0.00322 -0.01671 0.39793 31 O -0.47408 0.00260 -0.66982 32 O 0.47546 0.00269 -0.67113 33 O -0.00490 -0.03112 0.03574 34 O -0.03009 0.05257 0.52218 35 O -0.00853 -0.01061 -0.07231 36 O 0.01097 -0.01204 -0.07549 37 O 0.01534 0.03131 0.01937 38 O 0.03626 -0.01491 0.00720 39 O 0.00263 -0.01054 -0.00214 40 O 0.00517 -0.01253 0.00484 41 O 0.01268 -0.00613 0.05536 42 O 0.01333 -0.01064 -0.00552 43 O -0.02039 0.00972 -0.01403 44 O 0.00035 -0.00010 1.52454 45 O -0.00010 -0.00403 1.51364 46 O -0.00022 0.00443 1.51380 47 Ru -0.00123 0.00003 1.64733 48 Ru -0.00190 0.02132 -2.46602 49 Ru 0.00056 -0.00174 0.10082 50 Ru 0.01258 0.02378 -0.31452 51 Ru -0.00555 0.00160 0.00802 52 Ru -0.00506 -0.02109 -0.03514 53 Ru 0.03433 -0.00145 0.03403 54 Ru -0.00003 0.06497 0.01973 55 Ru -0.00097 -0.00258 1.65752 56 Ru 0.00124 -0.00051 -2.43227 57 Ru 0.01184 -0.07068 0.25990 58 Ru 0.00742 0.00223 -0.33758 59 Ru 0.00749 -0.00599 0.02264 60 Ru 0.00092 -0.00201 -0.00875 61 Ru -0.00094 0.00251 1.65750 62 Ru -0.00168 -0.02093 -2.46618 63 Ru 0.01298 0.06954 0.26019 64 Ru 0.01307 -0.02437 -0.31208 65 Ru 0.00801 0.00877 0.02316 66 Ru -0.00261 0.02358 -0.03865 67 Ru -0.00135 -0.06152 0.01541 68 O 0.01689 0.00390 0.02120 69 Ni -0.03921 0.00150 0.01666 70 Ni -0.03438 0.00176 0.02569 71 O -0.00970 -0.01513 -0.00492 72 Ni -0.13321 -0.00251 0.08511 73 O 0.05463 0.00490 0.08006 74 H -0.00290 0.00002 -0.04816 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199040 -0.000703 20.147308 ( 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 0.056151 -0.001315 23.380092 ( 0.0000, 0.0000, 0.0000) 9 O 3.192986 -0.000331 22.749199 ( 0.0000, 0.0000, 0.0000) 10 O 1.241509 1.541327 21.405544 ( 0.0000, 0.0000, 0.0000) 11 O 5.152400 1.537636 21.420730 ( 0.0000, 0.0000, 0.0000) 12 O 0.043338 0.000497 25.786160 ( 0.0000, 0.0000, 0.0000) 13 O 4.464793 1.523453 24.664073 ( 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 3.198912 3.098958 20.161327 ( 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 0.031746 3.048313 23.362393 ( 0.0000, 0.0000, 0.0000) 23 O 3.187858 3.101599 22.582640 ( 0.0000, 0.0000, 0.0000) 24 O 1.236021 4.662327 21.407628 ( 0.0000, 0.0000, 0.0000) 25 O 5.154018 4.662657 21.419857 ( 0.0000, 0.0000, 0.0000) 26 O -0.033433 2.986001 25.904068 ( 0.0000, 0.0000, 0.0000) 27 O 4.417552 4.659954 24.730385 ( 0.0000, 0.0000, 0.0000) 28 O 1.946011 4.661288 24.968361 ( 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 3.198670 6.226155 20.161572 ( 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 0.031616 6.277039 23.364984 ( 0.0000, 0.0000, 0.0000) 38 O 3.184950 6.223637 22.585075 ( 0.0000, 0.0000, 0.0000) 39 O 1.241103 7.783780 21.405608 ( 0.0000, 0.0000, 0.0000) 40 O 5.151859 7.787409 21.421083 ( 0.0000, 0.0000, 0.0000) 41 O -0.031423 6.340069 25.908938 ( 0.0000, 0.0000, 0.0000) 42 O 4.463706 7.802439 24.674299 ( 0.0000, 0.0000, 0.0000) 43 O 2.030404 7.756797 24.736417 ( 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 0.001482 -0.000600 21.435141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195772 1.513140 21.450719 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242305 0.000344 24.958204 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050759 1.602892 24.735712 ( 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 -0.000816 3.098245 21.442068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194504 4.662920 21.405710 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001069 6.227009 21.443373 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194960 7.811262 21.451521 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.050883 7.723092 24.740552 ( 0.0000, 0.0000, 0.0000) 68 O 3.233156 0.015066 26.646152 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.282070 6.214222 24.528482 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.281269 3.108970 24.523136 ( 0.0000, 0.0000, 2.8000) 71 O 2.027521 1.570456 24.729431 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.096093 4.661827 24.685251 ( 0.0000, 0.0000, 2.8000) 73 O 2.229437 4.646002 26.425543 ( 0.0000, 0.0000, 0.0000) 74 H 1.323449 4.655208 26.809925 ( 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 09:38:56 -3.54 +inf -522.991011 3 1 +4.4969 iter: 2 09:39:58 -2.21 -2.44 -544.755763 3 1 +3.6086 iter: 3 09:40:59 -2.22 -1.47 -522.654271 4 1 +3.7214 iter: 4 09:42:00 -2.86 -2.74 -522.786533 3 1 +4.2048 iter: 5 09:43:02 -3.29 -3.16 -522.804887 3 1 +4.2469 iter: 6 09:44:03 -3.76 -3.37 -522.808394 3 1 +4.2658 iter: 7 09:45:05 -4.24 -3.62 -522.806843 3 1 +4.2499 iter: 8 09:46:06 -4.50 -3.70 -522.808948 3 1 +4.3162 iter: 9 09:47:07 -4.94 -3.17 -522.809248 2 1 +4.2725 iter: 10 09:48:09 -5.58 -3.79 -522.807841 2 1 +4.2624 iter: 11 09:49:10 -5.92 -3.96 -522.807706 2 1 +4.2638 iter: 12 09:50:12 -6.20 -4.04 -522.807021 2 1 +4.2585 iter: 13 09:51:14 -6.44 -4.04 -522.806508 2 1 +4.2685 iter: 14 09:52:16 -6.86 -4.13 -522.807154 2 1 +4.2643 iter: 15 09:53:19 -6.60 -4.26 -522.806591 2 1 +4.2646 iter: 16 09:54:22 -6.65 -4.54 -522.806495 2 1 +4.2682 iter: 17 09:55:25 -6.91 -4.42 -522.806702 2 1 +4.2680 iter: 18 09:56:27 -7.46 -4.66 -522.806695 2 1 +4.2667 Converged after 18 iterations. Dipole moment: (-65.836813, -49.658120, -0.161225) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.264693) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001413) 1 O ( 0.000000, 0.000000, 0.027286) 2 O ( 0.000000, 0.000000, -0.009870) 3 O ( 0.000000, 0.000000, -0.009850) 4 O ( 0.000000, 0.000000, -0.023473) 5 O ( 0.000000, 0.000000, -0.002998) 6 O ( 0.000000, 0.000000, -0.000265) 7 O ( 0.000000, 0.000000, -0.000293) 8 O ( 0.000000, 0.000000, 0.021917) 9 O ( 0.000000, 0.000000, 0.001159) 10 O ( 0.000000, 0.000000, 0.002576) 11 O ( 0.000000, 0.000000, 0.001256) 12 O ( 0.000000, 0.000000, 0.011715) 13 O ( 0.000000, 0.000000, 0.036697) 14 O ( 0.000000, 0.000000, 0.000864) 15 O ( 0.000000, 0.000000, 0.025304) 16 O ( 0.000000, 0.000000, -0.009194) 17 O ( 0.000000, 0.000000, -0.008947) 18 O ( 0.000000, 0.000000, -0.008114) 19 O ( 0.000000, 0.000000, -0.000233) 20 O ( 0.000000, 0.000000, -0.000756) 21 O ( 0.000000, 0.000000, -0.000829) 22 O ( 0.000000, 0.000000, 0.061717) 23 O ( 0.000000, 0.000000, 0.056188) 24 O ( 0.000000, 0.000000, -0.001261) 25 O ( 0.000000, 0.000000, -0.001436) 26 O ( 0.000000, 0.000000, -0.137354) 27 O ( 0.000000, 0.000000, 0.118019) 28 O ( 0.000000, 0.000000, 0.068165) 29 O ( 0.000000, 0.000000, 0.000850) 30 O ( 0.000000, 0.000000, 0.025312) 31 O ( 0.000000, 0.000000, -0.009899) 32 O ( 0.000000, 0.000000, -0.009881) 33 O ( 0.000000, 0.000000, -0.008310) 34 O ( 0.000000, 0.000000, -0.000094) 35 O ( 0.000000, 0.000000, -0.000274) 36 O ( 0.000000, 0.000000, -0.000318) 37 O ( 0.000000, 0.000000, 0.060732) 38 O ( 0.000000, 0.000000, 0.057143) 39 O ( 0.000000, 0.000000, 0.002635) 40 O ( 0.000000, 0.000000, 0.001335) 41 O ( 0.000000, 0.000000, -0.143885) 42 O ( 0.000000, 0.000000, 0.036985) 43 O ( 0.000000, 0.000000, 0.030796) 44 O ( 0.000000, 0.000000, 0.140293) 45 O ( 0.000000, 0.000000, 0.138511) 46 O ( 0.000000, 0.000000, 0.138533) 47 Ru ( 0.000000, 0.000000, -0.146421) 48 Ru ( 0.000000, 0.000000, 0.578098) 49 Ru ( 0.000000, 0.000000, -0.065003) 50 Ru ( 0.000000, 0.000000, 0.016945) 51 Ru ( 0.000000, 0.000000, 0.153414) 52 Ru ( 0.000000, 0.000000, -0.121719) 53 Ru ( 0.000000, 0.000000, -0.057789) 54 Ru ( 0.000000, 0.000000, -0.395899) 55 Ru ( 0.000000, 0.000000, -0.141061) 56 Ru ( 0.000000, 0.000000, 0.566084) 57 Ru ( 0.000000, 0.000000, -0.076931) 58 Ru ( 0.000000, 0.000000, 0.038067) 59 Ru ( 0.000000, 0.000000, 0.028757) 60 Ru ( 0.000000, 0.000000, -0.054810) 61 Ru ( 0.000000, 0.000000, -0.141531) 62 Ru ( 0.000000, 0.000000, 0.578099) 63 Ru ( 0.000000, 0.000000, -0.076692) 64 Ru ( 0.000000, 0.000000, 0.015666) 65 Ru ( 0.000000, 0.000000, 0.034161) 66 Ru ( 0.000000, 0.000000, -0.120722) 67 Ru ( 0.000000, 0.000000, -0.424053) 68 O ( 0.000000, 0.000000, -0.087016) 69 Ni ( 0.000000, 0.000000, 1.139897) 70 Ni ( 0.000000, 0.000000, 1.131202) 71 O ( 0.000000, 0.000000, 0.030815) 72 Ni ( 0.000000, 0.000000, 0.958397) 73 O ( 0.000000, 0.000000, 0.018860) 74 H ( 0.000000, 0.000000, 0.000610) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.663243 Potential: -562.164564 External: +0.000000 XC: -396.008331 Entropy (-ST): -1.642618 Local: +24.524266 -------------------------- Free energy: -523.628004 Extrapolated: -522.806695 Dipole-layer corrected work functions: 5.648401, 6.137542 eV Spin contamination: 2.707667 electrons Fermi level: -5.89297 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09616 0.29470 -5.84931 0.13085 0 341 -6.04555 0.27380 -5.83703 0.12123 0 342 -5.96243 0.22233 -5.81592 0.10546 0 343 -5.95117 0.21384 -5.76028 0.06989 1 340 -6.04993 0.27591 -5.89579 0.16901 1 341 -6.03578 0.26887 -5.80861 0.10026 1 342 -6.02055 0.26058 -5.78540 0.08477 1 343 -5.96645 0.22528 -5.76091 0.07024 No gap Forces in eV/Ang: 0 O -0.00336 -0.00056 -0.30803 1 O -0.00112 0.00028 0.42762 2 O -0.47434 -0.00213 -0.66773 3 O 0.47582 -0.00233 -0.66903 4 O -0.01208 0.00013 0.00858 5 O -0.02538 -0.00198 0.32854 6 O -0.01048 0.00963 -0.06722 7 O 0.01304 0.01191 -0.07141 8 O 0.00299 -0.00315 -0.03107 9 O 0.01115 -0.00142 0.01311 10 O 0.00072 0.00749 -0.00621 11 O 0.00340 0.01084 0.00144 12 O 0.02186 0.00200 -0.07685 13 O 0.01185 0.00745 -0.00913 14 O -0.00010 -0.00085 -0.35228 15 O -0.00302 0.01728 0.39581 16 O -0.46664 -0.00001 -0.66768 17 O 0.46682 -0.00000 -0.66766 18 O -0.00271 0.01979 0.01421 19 O -0.02958 -0.05481 0.51538 20 O -0.05651 -0.00038 -0.03633 21 O 0.05609 -0.00060 -0.03558 22 O 0.01657 -0.00795 0.02372 23 O -0.00270 0.01004 -0.00182 24 O 0.00318 0.00274 0.02324 25 O 0.00369 0.00056 0.02163 26 O 0.00001 0.03397 0.06777 27 O 0.01414 0.00275 -0.01209 28 O 0.00450 0.00395 0.07948 29 O -0.00007 0.00051 -0.35206 30 O -0.00312 -0.01709 0.39632 31 O -0.47444 0.00217 -0.66778 32 O 0.47586 0.00230 -0.66908 33 O -0.00294 -0.01756 0.01132 34 O -0.02979 0.05077 0.52486 35 O -0.01028 -0.01083 -0.06762 36 O 0.01273 -0.01269 -0.07170 37 O 0.01276 0.01859 0.02073 38 O 0.02761 -0.01132 -0.00924 39 O 0.00260 -0.00762 -0.00336 40 O 0.00442 -0.00679 0.00067 41 O 0.01023 -0.02411 0.05927 42 O 0.01367 -0.00740 0.00313 43 O -0.01478 0.00666 -0.00302 44 O 0.00034 -0.00011 1.52492 45 O -0.00012 -0.00357 1.51409 46 O -0.00020 0.00397 1.51427 47 Ru -0.00122 -0.00004 1.65173 48 Ru -0.00196 0.02218 -2.46427 49 Ru 0.00009 -0.00179 0.09974 50 Ru 0.01262 0.02387 -0.31427 51 Ru -0.00225 0.00071 0.01589 52 Ru -0.00312 0.00797 0.00110 53 Ru 0.01402 -0.00072 0.01045 54 Ru 0.00465 0.00702 0.01151 55 Ru -0.00094 -0.00161 1.66252 56 Ru 0.00112 -0.00040 -2.43040 57 Ru 0.01184 -0.06871 0.26256 58 Ru 0.00694 0.00231 -0.33494 59 Ru 0.00509 0.00841 0.01391 60 Ru 0.00205 -0.00134 0.02112 61 Ru -0.00091 0.00162 1.66252 62 Ru -0.00181 -0.02189 -2.46444 63 Ru 0.01259 0.06761 0.26276 64 Ru 0.01303 -0.02453 -0.31178 65 Ru 0.00576 -0.00509 0.01313 66 Ru -0.00014 -0.00645 -0.00220 67 Ru 0.00430 -0.00299 0.00731 68 O 0.01921 0.00404 0.02216 69 Ni -0.03016 -0.00554 0.01678 70 Ni -0.02826 0.00995 0.02521 71 O -0.01207 -0.01023 0.00573 72 Ni -0.07109 -0.00048 0.08088 73 O 0.03143 0.00988 0.05298 74 H -0.00234 -0.00075 -0.02216 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197966 -0.000730 20.149745 ( 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 0.056531 -0.001727 23.378012 ( 0.0000, 0.0000, 0.0000) 9 O 3.193683 -0.000455 22.749892 ( 0.0000, 0.0000, 0.0000) 10 O 1.241413 1.542011 21.405308 ( 0.0000, 0.0000, 0.0000) 11 O 5.152786 1.538695 21.421129 ( 0.0000, 0.0000, 0.0000) 12 O 0.045069 0.000579 25.780927 ( 0.0000, 0.0000, 0.0000) 13 O 4.464561 1.525678 24.662980 ( 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 3.198566 3.101103 20.163385 ( 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 0.033369 3.049443 23.364818 ( 0.0000, 0.0000, 0.0000) 23 O 3.187833 3.101676 22.584013 ( 0.0000, 0.0000, 0.0000) 24 O 1.237059 4.662518 21.409319 ( 0.0000, 0.0000, 0.0000) 25 O 5.153468 4.662767 21.421513 ( 0.0000, 0.0000, 0.0000) 26 O -0.033756 2.989368 25.908099 ( 0.0000, 0.0000, 0.0000) 27 O 4.418466 4.660266 24.728998 ( 0.0000, 0.0000, 0.0000) 28 O 1.949106 4.661516 24.973486 ( 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 3.198294 6.224169 20.163452 ( 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 0.032837 6.276696 23.367182 ( 0.0000, 0.0000, 0.0000) 38 O 3.187335 6.223387 22.585739 ( 0.0000, 0.0000, 0.0000) 39 O 1.241108 7.783108 21.405629 ( 0.0000, 0.0000, 0.0000) 40 O 5.152319 7.786650 21.421529 ( 0.0000, 0.0000, 0.0000) 41 O -0.031209 6.337075 25.912362 ( 0.0000, 0.0000, 0.0000) 42 O 4.464015 7.800000 24.674195 ( 0.0000, 0.0000, 0.0000) 43 O 2.029801 7.756388 24.735268 ( 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 0.001160 -0.000499 21.435478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195349 1.512849 21.449713 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.243902 0.000246 24.959495 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050933 1.606425 24.736333 ( 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 -0.000425 3.098578 21.443504 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194665 4.662772 21.406571 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000616 6.226904 21.444797 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194731 7.811706 21.450318 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.050899 7.719747 24.740795 ( 0.0000, 0.0000, 0.0000) 68 O 3.234267 0.015250 26.647810 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.279346 6.214355 24.529495 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.278975 3.109019 24.524801 ( 0.0000, 0.0000, 2.8000) 71 O 2.027582 1.570615 24.728999 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.103933 4.661659 24.691201 ( 0.0000, 0.0000, 2.8000) 73 O 2.232398 4.646677 26.430683 ( 0.0000, 0.0000, 0.0000) 74 H 1.323585 4.655240 26.806677 ( 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 09:58:39 -2.97 +inf -522.814924 2 1 +4.3547 iter: 2 09:59:41 -3.35 -3.08 -523.613369 3 1 +3.5508 iter: 3 10:00:43 -3.35 -2.18 -522.780004 3 1 +4.1687 iter: 4 10:01:46 -3.96 -3.14 -522.807630 3 1 +4.3106 iter: 5 10:02:48 -4.36 -3.38 -522.808523 3 1 +4.2967 iter: 6 10:03:50 -4.85 -3.65 -522.809346 3 1 +4.3050 iter: 7 10:04:53 -5.33 -3.68 -522.809077 3 1 +4.2969 iter: 8 10:05:56 -5.73 -3.84 -522.809506 2 1 +4.2939 iter: 9 10:06:58 -5.56 -3.86 -522.807648 2 1 +4.3174 iter: 10 10:08:01 -5.75 -3.55 -522.809368 2 1 +4.3020 iter: 11 10:09:03 -5.90 -4.07 -522.808563 2 1 +4.2980 iter: 12 10:10:05 -6.24 -4.19 -522.808547 2 1 +4.3135 iter: 13 10:11:08 -6.29 -3.88 -522.808451 2 1 +4.3095 iter: 14 10:12:10 -6.45 -4.15 -522.808928 2 1 +4.3060 iter: 15 10:13:13 -6.92 -4.49 -522.808698 2 1 +4.3075 iter: 16 10:14:15 -7.03 -4.45 -522.809001 2 1 +4.3090 iter: 17 10:15:18 -7.43 -4.65 -522.808965 2 1 +4.3085 Converged after 17 iterations. Dipole moment: (-65.876998, -49.633613, -0.162541) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.303269) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001340) 1 O ( 0.000000, 0.000000, 0.027298) 2 O ( 0.000000, 0.000000, -0.009947) 3 O ( 0.000000, 0.000000, -0.009925) 4 O ( 0.000000, 0.000000, -0.023194) 5 O ( 0.000000, 0.000000, -0.003003) 6 O ( 0.000000, 0.000000, -0.000295) 7 O ( 0.000000, 0.000000, -0.000320) 8 O ( 0.000000, 0.000000, 0.022447) 9 O ( 0.000000, 0.000000, 0.001172) 10 O ( 0.000000, 0.000000, 0.002546) 11 O ( 0.000000, 0.000000, 0.001189) 12 O ( 0.000000, 0.000000, 0.013520) 13 O ( 0.000000, 0.000000, 0.036261) 14 O ( 0.000000, 0.000000, 0.000859) 15 O ( 0.000000, 0.000000, 0.025280) 16 O ( 0.000000, 0.000000, -0.009275) 17 O ( 0.000000, 0.000000, -0.009017) 18 O ( 0.000000, 0.000000, -0.008175) 19 O ( 0.000000, 0.000000, -0.000081) 20 O ( 0.000000, 0.000000, -0.000753) 21 O ( 0.000000, 0.000000, -0.000820) 22 O ( 0.000000, 0.000000, 0.062132) 23 O ( 0.000000, 0.000000, 0.057058) 24 O ( 0.000000, 0.000000, -0.001228) 25 O ( 0.000000, 0.000000, -0.001285) 26 O ( 0.000000, 0.000000, -0.134735) 27 O ( 0.000000, 0.000000, 0.119068) 28 O ( 0.000000, 0.000000, 0.067580) 29 O ( 0.000000, 0.000000, 0.000845) 30 O ( 0.000000, 0.000000, 0.025286) 31 O ( 0.000000, 0.000000, -0.009975) 32 O ( 0.000000, 0.000000, -0.009956) 33 O ( 0.000000, 0.000000, -0.008338) 34 O ( 0.000000, 0.000000, 0.000045) 35 O ( 0.000000, 0.000000, -0.000303) 36 O ( 0.000000, 0.000000, -0.000341) 37 O ( 0.000000, 0.000000, 0.061151) 38 O ( 0.000000, 0.000000, 0.057895) 39 O ( 0.000000, 0.000000, 0.002584) 40 O ( 0.000000, 0.000000, 0.001273) 41 O ( 0.000000, 0.000000, -0.140954) 42 O ( 0.000000, 0.000000, 0.036603) 43 O ( 0.000000, 0.000000, 0.030934) 44 O ( 0.000000, 0.000000, 0.140771) 45 O ( 0.000000, 0.000000, 0.138985) 46 O ( 0.000000, 0.000000, 0.139002) 47 Ru ( 0.000000, 0.000000, -0.146567) 48 Ru ( 0.000000, 0.000000, 0.578808) 49 Ru ( 0.000000, 0.000000, -0.065615) 50 Ru ( 0.000000, 0.000000, 0.017142) 51 Ru ( 0.000000, 0.000000, 0.151637) 52 Ru ( 0.000000, 0.000000, -0.120673) 53 Ru ( 0.000000, 0.000000, -0.057668) 54 Ru ( 0.000000, 0.000000, -0.390839) 55 Ru ( 0.000000, 0.000000, -0.141205) 56 Ru ( 0.000000, 0.000000, 0.566370) 57 Ru ( 0.000000, 0.000000, -0.076963) 58 Ru ( 0.000000, 0.000000, 0.037958) 59 Ru ( 0.000000, 0.000000, 0.030991) 60 Ru ( 0.000000, 0.000000, -0.055491) 61 Ru ( 0.000000, 0.000000, -0.141671) 62 Ru ( 0.000000, 0.000000, 0.578818) 63 Ru ( 0.000000, 0.000000, -0.076714) 64 Ru ( 0.000000, 0.000000, 0.015847) 65 Ru ( 0.000000, 0.000000, 0.036364) 66 Ru ( 0.000000, 0.000000, -0.120029) 67 Ru ( 0.000000, 0.000000, -0.417148) 68 O ( 0.000000, 0.000000, -0.087218) 69 Ni ( 0.000000, 0.000000, 1.139457) 70 Ni ( 0.000000, 0.000000, 1.131383) 71 O ( 0.000000, 0.000000, 0.030949) 72 Ni ( 0.000000, 0.000000, 0.960454) 73 O ( 0.000000, 0.000000, 0.019016) 74 H ( 0.000000, 0.000000, 0.000600) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.146248 Potential: -561.740411 External: +0.000000 XC: -395.924308 Entropy (-ST): -1.642155 Local: +24.530584 -------------------------- Free energy: -523.630042 Extrapolated: -522.808965 Dipole-layer corrected work functions: 5.648981, 6.142116 eV Spin contamination: 2.679974 electrons Fermi level: -5.89555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09929 0.29489 -5.85128 0.13037 0 341 -6.04845 0.27395 -5.83934 0.12102 0 342 -5.96687 0.22370 -5.81762 0.10483 0 343 -5.95485 0.21468 -5.76297 0.06995 1 340 -6.05270 0.27600 -5.89835 0.16900 1 341 -6.04016 0.26980 -5.81116 0.10024 1 342 -6.02388 0.26101 -5.78089 0.08037 1 343 -5.96895 0.22523 -5.76359 0.07030 No gap Forces in eV/Ang: 0 O -0.00332 -0.00059 -0.30916 1 O -0.00045 0.00024 0.43022 2 O -0.47372 -0.00212 -0.66927 3 O 0.47526 -0.00240 -0.67050 4 O -0.00115 0.00250 -0.04637 5 O -0.02731 -0.00188 0.33208 6 O -0.01278 0.00951 -0.06152 7 O 0.01493 0.01273 -0.06732 8 O -0.00327 0.00514 0.00353 9 O 0.00841 -0.00069 -0.00071 10 O -0.00349 -0.00147 -0.00213 11 O -0.00402 -0.00234 -0.00350 12 O 0.02105 0.00063 -0.06048 13 O 0.02366 -0.01859 0.00506 14 O -0.00008 0.00125 -0.35441 15 O -0.00287 0.01710 0.39771 16 O -0.46618 0.00003 -0.66942 17 O 0.46644 0.00005 -0.66924 18 O 0.00147 -0.01568 -0.04431 19 O -0.02892 -0.04994 0.52676 20 O -0.05584 -0.00033 -0.03704 21 O 0.05498 -0.00061 -0.03719 22 O 0.00246 -0.01298 0.00181 23 O 0.00019 0.00406 -0.02703 24 O -0.01858 0.00333 0.01473 25 O 0.02918 -0.00162 0.02030 26 O -0.00490 -0.01770 0.04117 27 O -0.10434 0.00187 0.00589 28 O -0.03273 -0.00129 0.04628 29 O -0.00007 -0.00145 -0.35416 30 O -0.00280 -0.01684 0.39805 31 O -0.47385 0.00211 -0.66931 32 O 0.47532 0.00233 -0.67054 33 O 0.00230 0.01471 -0.04371 34 O -0.02896 0.04659 0.53595 35 O -0.01243 -0.01065 -0.06222 36 O 0.01459 -0.01338 -0.06800 37 O 0.00442 0.00876 0.00506 38 O 0.00578 -0.00103 -0.02176 39 O 0.00015 0.00151 -0.00240 40 O -0.00248 0.00446 -0.00743 41 O 0.00347 0.02477 0.03704 42 O 0.00949 0.01870 0.01380 43 O 0.00300 0.01675 0.01712 44 O 0.00035 -0.00009 1.52304 45 O -0.00015 -0.00340 1.51260 46 O -0.00015 0.00377 1.51279 47 Ru -0.00117 -0.00014 1.64790 48 Ru -0.00207 0.02212 -2.46343 49 Ru -0.00167 -0.00188 0.11067 50 Ru 0.01312 0.02347 -0.31068 51 Ru 0.00375 -0.00062 0.01431 52 Ru 0.00499 0.03270 0.05544 53 Ru -0.00718 -0.00013 -0.00825 54 Ru 0.00103 -0.01926 0.03166 55 Ru -0.00090 -0.00105 1.65952 56 Ru 0.00087 -0.00025 -2.42929 57 Ru 0.01152 -0.06399 0.27485 58 Ru 0.00603 0.00238 -0.32770 59 Ru 0.00099 0.01471 0.00550 60 Ru 0.00607 0.00199 0.05233 61 Ru -0.00090 0.00117 1.65956 62 Ru -0.00206 -0.02200 -2.46358 63 Ru 0.01139 0.06295 0.27429 64 Ru 0.01327 -0.02434 -0.30831 65 Ru 0.00044 -0.01038 0.00330 66 Ru 0.00849 -0.03429 0.05310 67 Ru 0.00187 0.02482 0.03003 68 O 0.01986 0.00396 -0.00286 69 Ni -0.00176 -0.00660 0.01773 70 Ni -0.00587 0.01262 0.02400 71 O -0.01250 -0.01253 0.01978 72 Ni 0.06744 0.00365 0.06163 73 O 0.00564 0.01425 0.00971 74 H -0.01059 -0.00177 0.03510 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197643 -0.000722 20.149567 ( 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 0.056993 -0.001524 23.377500 ( 0.0000, 0.0000, 0.0000) 9 O 3.193819 -0.000450 22.748855 ( 0.0000, 0.0000, 0.0000) 10 O 1.241520 1.541959 21.404551 ( 0.0000, 0.0000, 0.0000) 11 O 5.152534 1.538582 21.420157 ( 0.0000, 0.0000, 0.0000) 12 O 0.045979 0.000676 25.779741 ( 0.0000, 0.0000, 0.0000) 13 O 4.464614 1.525091 24.661961 ( 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 3.198485 3.101498 20.162960 ( 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 0.033505 3.046408 23.365592 ( 0.0000, 0.0000, 0.0000) 23 O 3.188738 3.101489 22.583469 ( 0.0000, 0.0000, 0.0000) 24 O 1.236899 4.662583 21.410569 ( 0.0000, 0.0000, 0.0000) 25 O 5.154191 4.662820 21.422308 ( 0.0000, 0.0000, 0.0000) 26 O -0.033984 2.984202 25.913330 ( 0.0000, 0.0000, 0.0000) 27 O 4.416746 4.660255 24.729326 ( 0.0000, 0.0000, 0.0000) 28 O 1.946046 4.661593 24.975328 ( 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 3.198189 6.223829 20.163026 ( 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 0.032932 6.279926 23.367999 ( 0.0000, 0.0000, 0.0000) 38 O 3.188939 6.223543 22.584933 ( 0.0000, 0.0000, 0.0000) 39 O 1.241247 7.783232 21.405027 ( 0.0000, 0.0000, 0.0000) 40 O 5.152169 7.786901 21.420666 ( 0.0000, 0.0000, 0.0000) 41 O -0.031503 6.342623 25.917317 ( 0.0000, 0.0000, 0.0000) 42 O 4.464118 7.800648 24.673309 ( 0.0000, 0.0000, 0.0000) 43 O 2.030558 7.756917 24.735085 ( 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 0.001099 -0.000427 21.434960 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195342 1.513041 21.449751 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.244582 0.000298 24.961403 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051339 1.606109 24.737279 ( 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 -0.000305 3.098283 21.443873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195032 4.662765 21.406870 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000471 6.227328 21.445194 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194803 7.811579 21.450315 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.051253 7.720381 24.741594 ( 0.0000, 0.0000, 0.0000) 68 O 3.234881 0.015507 26.649578 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.278682 6.214281 24.528642 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.278308 3.109176 24.524153 ( 0.0000, 0.0000, 2.8000) 71 O 2.028331 1.570233 24.729032 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.105446 4.661664 24.697467 ( 0.0000, 0.0000, 2.8000) 73 O 2.231225 4.646844 26.432155 ( 0.0000, 0.0000, 0.0000) 74 H 1.323061 4.655024 26.809480 ( 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 10:17:29 -3.33 +inf -522.825203 3 1 +4.4332 iter: 2 10:18:31 -3.31 -3.04 -524.204072 3 1 +3.4402 iter: 3 10:19:34 -3.18 -2.06 -522.765148 2 1 +4.1642 iter: 4 10:20:37 -3.81 -3.36 -522.802905 3 1 +4.3093 iter: 5 10:21:40 -4.16 -3.72 -522.809200 3 1 +4.3650 iter: 6 10:22:43 -4.57 -3.65 -522.810374 3 1 +4.3553 iter: 7 10:23:45 -5.17 -3.94 -522.811698 2 1 +4.3494 iter: 8 10:24:48 -5.68 -3.92 -522.810820 2 1 +4.3553 iter: 9 10:25:51 -5.93 -4.03 -522.811808 2 1 +4.3587 iter: 10 10:26:54 -5.85 -4.16 -522.811226 2 1 +4.3571 iter: 11 10:27:57 -6.28 -4.36 -522.810965 2 1 +4.3639 iter: 12 10:29:01 -6.46 -4.19 -522.811249 2 1 +4.3628 iter: 13 10:30:06 -6.75 -4.49 -522.811453 2 1 +4.3673 iter: 14 10:31:09 -7.17 -4.34 -522.811259 2 1 +4.3678 iter: 15 10:32:12 -7.70 -4.48 -522.811343 2 1 +4.3679 Converged after 15 iterations. Dipole moment: (-65.912922, -49.686209, -0.161434) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.356873) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001271) 1 O ( 0.000000, 0.000000, 0.027286) 2 O ( 0.000000, 0.000000, -0.009948) 3 O ( 0.000000, 0.000000, -0.009924) 4 O ( 0.000000, 0.000000, -0.023099) 5 O ( 0.000000, 0.000000, -0.002977) 6 O ( 0.000000, 0.000000, -0.000289) 7 O ( 0.000000, 0.000000, -0.000330) 8 O ( 0.000000, 0.000000, 0.022555) 9 O ( 0.000000, 0.000000, 0.001208) 10 O ( 0.000000, 0.000000, 0.002492) 11 O ( 0.000000, 0.000000, 0.001198) 12 O ( 0.000000, 0.000000, 0.014965) 13 O ( 0.000000, 0.000000, 0.036516) 14 O ( 0.000000, 0.000000, 0.000878) 15 O ( 0.000000, 0.000000, 0.025264) 16 O ( 0.000000, 0.000000, -0.009270) 17 O ( 0.000000, 0.000000, -0.009009) 18 O ( 0.000000, 0.000000, -0.008196) 19 O ( 0.000000, 0.000000, -0.000021) 20 O ( 0.000000, 0.000000, -0.000736) 21 O ( 0.000000, 0.000000, -0.000809) 22 O ( 0.000000, 0.000000, 0.063000) 23 O ( 0.000000, 0.000000, 0.057133) 24 O ( 0.000000, 0.000000, -0.001128) 25 O ( 0.000000, 0.000000, -0.001098) 26 O ( 0.000000, 0.000000, -0.131521) 27 O ( 0.000000, 0.000000, 0.119891) 28 O ( 0.000000, 0.000000, 0.067755) 29 O ( 0.000000, 0.000000, 0.000865) 30 O ( 0.000000, 0.000000, 0.025269) 31 O ( 0.000000, 0.000000, -0.009974) 32 O ( 0.000000, 0.000000, -0.009954) 33 O ( 0.000000, 0.000000, -0.008346) 34 O ( 0.000000, 0.000000, 0.000098) 35 O ( 0.000000, 0.000000, -0.000297) 36 O ( 0.000000, 0.000000, -0.000349) 37 O ( 0.000000, 0.000000, 0.062023) 38 O ( 0.000000, 0.000000, 0.057893) 39 O ( 0.000000, 0.000000, 0.002520) 40 O ( 0.000000, 0.000000, 0.001281) 41 O ( 0.000000, 0.000000, -0.137457) 42 O ( 0.000000, 0.000000, 0.036906) 43 O ( 0.000000, 0.000000, 0.031248) 44 O ( 0.000000, 0.000000, 0.140714) 45 O ( 0.000000, 0.000000, 0.138950) 46 O ( 0.000000, 0.000000, 0.138966) 47 Ru ( 0.000000, 0.000000, -0.146632) 48 Ru ( 0.000000, 0.000000, 0.578660) 49 Ru ( 0.000000, 0.000000, -0.065961) 50 Ru ( 0.000000, 0.000000, 0.017310) 51 Ru ( 0.000000, 0.000000, 0.149967) 52 Ru ( 0.000000, 0.000000, -0.119838) 53 Ru ( 0.000000, 0.000000, -0.057434) 54 Ru ( 0.000000, 0.000000, -0.383774) 55 Ru ( 0.000000, 0.000000, -0.141180) 56 Ru ( 0.000000, 0.000000, 0.566028) 57 Ru ( 0.000000, 0.000000, -0.076849) 58 Ru ( 0.000000, 0.000000, 0.037891) 59 Ru ( 0.000000, 0.000000, 0.034288) 60 Ru ( 0.000000, 0.000000, -0.056918) 61 Ru ( 0.000000, 0.000000, -0.141632) 62 Ru ( 0.000000, 0.000000, 0.578674) 63 Ru ( 0.000000, 0.000000, -0.076594) 64 Ru ( 0.000000, 0.000000, 0.016046) 65 Ru ( 0.000000, 0.000000, 0.039500) 66 Ru ( 0.000000, 0.000000, -0.119453) 67 Ru ( 0.000000, 0.000000, -0.408255) 68 O ( 0.000000, 0.000000, -0.086742) 69 Ni ( 0.000000, 0.000000, 1.141661) 70 Ni ( 0.000000, 0.000000, 1.133835) 71 O ( 0.000000, 0.000000, 0.031249) 72 Ni ( 0.000000, 0.000000, 0.968348) 73 O ( 0.000000, 0.000000, 0.019082) 74 H ( 0.000000, 0.000000, 0.000594) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.202629 Potential: -561.793857 External: +0.000000 XC: -395.923497 Entropy (-ST): -1.640222 Local: +24.523493 -------------------------- Free energy: -523.631454 Extrapolated: -522.811343 Dipole-layer corrected work functions: 5.649667, 6.139444 eV Spin contamination: 2.651582 electrons Fermi level: -5.89456 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09923 0.29521 -5.84912 0.12944 0 341 -6.04967 0.27503 -5.83745 0.12033 0 342 -5.97089 0.22736 -5.81673 0.10490 0 343 -5.95473 0.21535 -5.76131 0.06958 1 340 -6.05215 0.27621 -5.89690 0.16862 1 341 -6.03957 0.27001 -5.80957 0.09982 1 342 -6.02462 0.26198 -5.77325 0.07639 1 343 -5.96969 0.22649 -5.76175 0.06983 No gap Forces in eV/Ang: 0 O -0.00332 -0.00050 -0.30884 1 O -0.00024 0.00029 0.43166 2 O -0.47389 -0.00218 -0.66982 3 O 0.47541 -0.00250 -0.67101 4 O 0.00047 0.00241 -0.03802 5 O -0.02695 -0.00183 0.32349 6 O -0.01263 0.00930 -0.06381 7 O 0.01476 0.01271 -0.06963 8 O -0.00300 0.00370 -0.00105 9 O 0.00537 -0.00034 0.00128 10 O -0.00039 -0.00099 0.00070 11 O -0.00028 0.00000 0.00204 12 O 0.02207 0.00113 -0.05105 13 O 0.02032 -0.01695 0.01050 14 O -0.00017 0.00107 -0.35475 15 O -0.00283 0.01660 0.39856 16 O -0.46618 -0.00004 -0.66991 17 O 0.46646 -0.00002 -0.66974 18 O 0.00133 -0.01274 -0.03238 19 O -0.02836 -0.04586 0.52837 20 O -0.05538 -0.00033 -0.03892 21 O 0.05460 -0.00063 -0.03921 22 O 0.00190 0.00875 0.01256 23 O -0.01035 0.00955 -0.01598 24 O -0.00857 0.00361 0.01152 25 O 0.02098 -0.00179 0.02427 26 O -0.01960 0.00500 0.04063 27 O -0.06225 0.00111 0.00209 28 O -0.02535 -0.00250 0.04010 29 O -0.00016 -0.00129 -0.35450 30 O -0.00269 -0.01640 0.39881 31 O -0.47398 0.00224 -0.66986 32 O 0.47546 0.00250 -0.67106 33 O 0.00283 0.01205 -0.03241 34 O -0.02829 0.04293 0.53763 35 O -0.01228 -0.01041 -0.06437 36 O 0.01446 -0.01331 -0.07024 37 O 0.00409 -0.01182 0.01403 38 O -0.00969 -0.00692 -0.00547 39 O 0.00298 0.00103 0.00063 40 O 0.00016 0.00186 -0.00214 41 O -0.00442 -0.01208 0.02772 42 O 0.00976 0.01962 0.01704 43 O -0.00417 0.01235 0.02056 44 O 0.00033 -0.00005 1.52218 45 O -0.00016 -0.00359 1.51163 46 O -0.00014 0.00391 1.51182 47 Ru -0.00116 -0.00003 1.64747 48 Ru -0.00208 0.02209 -2.46607 49 Ru -0.00270 -0.00186 0.10183 50 Ru 0.01334 0.02312 -0.31264 51 Ru 0.00499 -0.00082 0.02600 52 Ru 0.00115 0.02198 0.03508 53 Ru -0.00885 0.00183 -0.02117 54 Ru 0.00124 -0.00499 0.01149 55 Ru -0.00090 -0.00133 1.65880 56 Ru 0.00083 -0.00034 -2.43207 57 Ru 0.01106 -0.06156 0.26611 58 Ru 0.00613 0.00228 -0.32640 59 Ru 0.00262 0.01118 0.00393 60 Ru 0.00344 0.00130 0.02987 61 Ru -0.00090 0.00135 1.65880 62 Ru -0.00211 -0.02188 -2.46619 63 Ru 0.01063 0.06061 0.26609 64 Ru 0.01343 -0.02399 -0.31022 65 Ru 0.00182 -0.00741 0.00283 66 Ru 0.00591 -0.02294 0.03226 67 Ru 0.00303 0.01054 0.00675 68 O 0.01881 0.00327 -0.00615 69 Ni -0.00296 -0.00275 0.02342 70 Ni -0.00794 0.00769 0.02842 71 O -0.01493 -0.00968 0.02299 72 Ni 0.04691 0.00362 0.05202 73 O 0.00989 0.01473 -0.00574 74 H -0.01142 -0.00182 0.04059 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197077 -0.000670 20.149207 ( 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 0.057554 -0.001308 23.376432 ( 0.0000, 0.0000, 0.0000) 9 O 3.194186 -0.000470 22.747848 ( 0.0000, 0.0000, 0.0000) 10 O 1.241654 1.542027 21.403668 ( 0.0000, 0.0000, 0.0000) 11 O 5.152349 1.538700 21.419209 ( 0.0000, 0.0000, 0.0000) 12 O 0.047821 0.000830 25.776438 ( 0.0000, 0.0000, 0.0000) 13 O 4.465011 1.524501 24.660796 ( 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 3.198345 3.102184 20.162405 ( 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 0.034030 3.043444 23.367314 ( 0.0000, 0.0000, 0.0000) 23 O 3.189471 3.101553 22.582957 ( 0.0000, 0.0000, 0.0000) 24 O 1.236872 4.662768 21.412559 ( 0.0000, 0.0000, 0.0000) 25 O 5.155227 4.662869 21.424082 ( 0.0000, 0.0000, 0.0000) 26 O -0.034825 2.979058 25.921007 ( 0.0000, 0.0000, 0.0000) 27 O 4.414228 4.660315 24.729438 ( 0.0000, 0.0000, 0.0000) 28 O 1.942513 4.661665 24.979236 ( 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 3.198053 6.223225 20.162430 ( 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 0.033374 6.283230 23.369735 ( 0.0000, 0.0000, 0.0000) 38 O 3.190943 6.223455 22.584227 ( 0.0000, 0.0000, 0.0000) 39 O 1.241502 7.783252 21.404377 ( 0.0000, 0.0000, 0.0000) 40 O 5.152112 7.787037 21.419774 ( 0.0000, 0.0000, 0.0000) 41 O -0.031950 6.348011 25.924198 ( 0.0000, 0.0000, 0.0000) 42 O 4.464517 7.801338 24.672606 ( 0.0000, 0.0000, 0.0000) 43 O 2.031121 7.757680 24.735066 ( 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 0.001069 -0.000339 21.435034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195233 1.513446 21.449982 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.245562 0.000394 24.963450 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051854 1.606674 24.738594 ( 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 -0.000013 3.098152 21.444676 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195531 4.662745 21.407660 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000156 6.227724 21.446018 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194931 7.811268 21.450397 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.051722 7.720336 24.742540 ( 0.0000, 0.0000, 0.0000) 68 O 3.236179 0.015903 26.651744 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.277278 6.214227 24.528383 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.276882 3.109452 24.524351 ( 0.0000, 0.0000, 2.8000) 71 O 2.028871 1.569623 24.729456 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.108179 4.661705 24.706888 ( 0.0000, 0.0000, 2.8000) 73 O 2.230724 4.647451 26.434703 ( 0.0000, 0.0000, 0.0000) 74 H 1.322260 4.654744 26.812886 ( 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 10:34:23 -3.08 +inf -522.903164 3 1 +4.2183 iter: 2 10:35:25 -2.69 -2.68 -530.691772 2 1 +4.3767 iter: 3 10:36:27 -2.74 -1.64 -522.761261 3 1 +4.6235 iter: 4 10:37:30 -3.31 -3.02 -522.809901 3 1 +4.4514 iter: 5 10:38:32 -3.79 -3.25 -522.811171 3 1 +4.4596 iter: 6 10:39:35 -4.26 -3.68 -522.811921 3 1 +4.4739 iter: 7 10:40:37 -4.74 -3.43 -522.813144 2 1 +4.4607 iter: 8 10:41:39 -5.06 -3.67 -522.813832 2 1 +4.4401 iter: 9 10:42:42 -5.51 -3.95 -522.814162 2 1 +4.4369 iter: 10 10:43:45 -5.67 -3.98 -522.814349 2 1 +4.4329 iter: 11 10:44:47 -5.78 -3.91 -522.813750 2 1 +4.4339 iter: 12 10:45:50 -6.17 -4.10 -522.814050 2 1 +4.4381 iter: 13 10:46:52 -6.31 -4.13 -522.812887 2 1 +4.4537 iter: 14 10:47:54 -6.48 -3.96 -522.813718 2 1 +4.4468 iter: 15 10:48:57 -7.26 -4.44 -522.813540 2 1 +4.4489 iter: 16 10:50:00 -7.49 -4.51 -522.813525 2 1 +4.4503 Converged after 16 iterations. Dipole moment: (-65.971045, -49.760789, -0.161394) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.436182) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001218) 1 O ( 0.000000, 0.000000, 0.027224) 2 O ( 0.000000, 0.000000, -0.009917) 3 O ( 0.000000, 0.000000, -0.009889) 4 O ( 0.000000, 0.000000, -0.022906) 5 O ( 0.000000, 0.000000, -0.002823) 6 O ( 0.000000, 0.000000, -0.000264) 7 O ( 0.000000, 0.000000, -0.000335) 8 O ( 0.000000, 0.000000, 0.022201) 9 O ( 0.000000, 0.000000, 0.001139) 10 O ( 0.000000, 0.000000, 0.002424) 11 O ( 0.000000, 0.000000, 0.001247) 12 O ( 0.000000, 0.000000, 0.016111) 13 O ( 0.000000, 0.000000, 0.036765) 14 O ( 0.000000, 0.000000, 0.000926) 15 O ( 0.000000, 0.000000, 0.025216) 16 O ( 0.000000, 0.000000, -0.009226) 17 O ( 0.000000, 0.000000, -0.008965) 18 O ( 0.000000, 0.000000, -0.008142) 19 O ( 0.000000, 0.000000, 0.000034) 20 O ( 0.000000, 0.000000, -0.000711) 21 O ( 0.000000, 0.000000, -0.000794) 22 O ( 0.000000, 0.000000, 0.064084) 23 O ( 0.000000, 0.000000, 0.057258) 24 O ( 0.000000, 0.000000, -0.000944) 25 O ( 0.000000, 0.000000, -0.000782) 26 O ( 0.000000, 0.000000, -0.125667) 27 O ( 0.000000, 0.000000, 0.121294) 28 O ( 0.000000, 0.000000, 0.068350) 29 O ( 0.000000, 0.000000, 0.000914) 30 O ( 0.000000, 0.000000, 0.025220) 31 O ( 0.000000, 0.000000, -0.009940) 32 O ( 0.000000, 0.000000, -0.009918) 33 O ( 0.000000, 0.000000, -0.008280) 34 O ( 0.000000, 0.000000, 0.000151) 35 O ( 0.000000, 0.000000, -0.000273) 36 O ( 0.000000, 0.000000, -0.000352) 37 O ( 0.000000, 0.000000, 0.063147) 38 O ( 0.000000, 0.000000, 0.057973) 39 O ( 0.000000, 0.000000, 0.002445) 40 O ( 0.000000, 0.000000, 0.001329) 41 O ( 0.000000, 0.000000, -0.131486) 42 O ( 0.000000, 0.000000, 0.037258) 43 O ( 0.000000, 0.000000, 0.031562) 44 O ( 0.000000, 0.000000, 0.140359) 45 O ( 0.000000, 0.000000, 0.138613) 46 O ( 0.000000, 0.000000, 0.138628) 47 Ru ( 0.000000, 0.000000, -0.147108) 48 Ru ( 0.000000, 0.000000, 0.579147) 49 Ru ( 0.000000, 0.000000, -0.066345) 50 Ru ( 0.000000, 0.000000, 0.017656) 51 Ru ( 0.000000, 0.000000, 0.146660) 52 Ru ( 0.000000, 0.000000, -0.117973) 53 Ru ( 0.000000, 0.000000, -0.056743) 54 Ru ( 0.000000, 0.000000, -0.372866) 55 Ru ( 0.000000, 0.000000, -0.141543) 56 Ru ( 0.000000, 0.000000, 0.566357) 57 Ru ( 0.000000, 0.000000, -0.076671) 58 Ru ( 0.000000, 0.000000, 0.037857) 59 Ru ( 0.000000, 0.000000, 0.039564) 60 Ru ( 0.000000, 0.000000, -0.058862) 61 Ru ( 0.000000, 0.000000, -0.141973) 62 Ru ( 0.000000, 0.000000, 0.579168) 63 Ru ( 0.000000, 0.000000, -0.076414) 64 Ru ( 0.000000, 0.000000, 0.016457) 65 Ru ( 0.000000, 0.000000, 0.044491) 66 Ru ( 0.000000, 0.000000, -0.117760) 67 Ru ( 0.000000, 0.000000, -0.395806) 68 O ( 0.000000, 0.000000, -0.085409) 69 Ni ( 0.000000, 0.000000, 1.144808) 70 Ni ( 0.000000, 0.000000, 1.136854) 71 O ( 0.000000, 0.000000, 0.031528) 72 Ni ( 0.000000, 0.000000, 0.981634) 73 O ( 0.000000, 0.000000, 0.019183) 74 H ( 0.000000, 0.000000, 0.000585) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.150856 Potential: -561.772390 External: +0.000000 XC: -395.896195 Entropy (-ST): -1.638000 Local: +24.523203 -------------------------- Free energy: -523.632525 Extrapolated: -522.813525 Dipole-layer corrected work functions: 5.649229, 6.138885 eV Spin contamination: 2.607454 electrons Fermi level: -5.89406 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09991 0.29560 -5.84693 0.12811 0 341 -6.05214 0.27644 -5.83555 0.11926 0 342 -5.97671 0.23187 -5.81612 0.10482 0 343 -5.95562 0.21641 -5.76083 0.06960 1 340 -6.05248 0.27660 -5.89609 0.16836 1 341 -6.03970 0.27033 -5.80847 0.09940 1 342 -6.02573 0.26288 -5.76478 0.07179 1 343 -5.97158 0.22821 -5.75960 0.06892 No gap Forces in eV/Ang: 0 O -0.00324 -0.00043 -0.30770 1 O 0.00013 0.00024 0.43164 2 O -0.47503 -0.00223 -0.66924 3 O 0.47654 -0.00262 -0.67036 4 O 0.00600 0.00223 -0.02604 5 O -0.02698 -0.00193 0.32232 6 O -0.01273 0.00926 -0.06471 7 O 0.01472 0.01322 -0.07121 8 O -0.00409 0.00338 0.00837 9 O 0.00064 0.00040 0.00236 10 O 0.00181 -0.00200 0.00631 11 O 0.00208 0.00136 0.00913 12 O 0.01725 0.00039 -0.02202 13 O 0.01166 -0.01076 0.01711 14 O -0.00020 0.00154 -0.35406 15 O -0.00274 0.01614 0.39819 16 O -0.46727 -0.00002 -0.66928 17 O 0.46756 0.00001 -0.66912 18 O 0.00245 -0.01278 -0.01628 19 O -0.02761 -0.03890 0.53657 20 O -0.05444 -0.00031 -0.04087 21 O 0.05363 -0.00062 -0.04161 22 O -0.00228 0.03931 0.01780 23 O -0.01829 0.00817 0.00820 24 O 0.00095 0.00383 0.00294 25 O 0.01422 -0.00169 0.02840 26 O -0.02325 0.01096 -0.00678 27 O -0.04737 0.00133 -0.00335 28 O -0.03228 -0.00628 0.01046 29 O -0.00018 -0.00167 -0.35387 30 O -0.00250 -0.01593 0.39835 31 O -0.47513 0.00227 -0.66927 32 O 0.47660 0.00260 -0.67040 33 O 0.00507 0.01184 -0.01530 34 O -0.02762 0.03709 0.54557 35 O -0.01236 -0.01028 -0.06523 36 O 0.01444 -0.01373 -0.07181 37 O 0.00121 -0.04685 0.01676 38 O -0.02929 -0.00449 0.02160 39 O 0.00544 0.00238 0.00533 40 O 0.00154 -0.00067 0.00451 41 O 0.00106 -0.01578 -0.00143 42 O 0.00435 0.01556 0.01990 43 O -0.00440 0.00578 0.02267 44 O 0.00032 -0.00007 1.52469 45 O -0.00018 -0.00371 1.51417 46 O -0.00012 0.00401 1.51435 47 Ru -0.00112 -0.00007 1.64887 48 Ru -0.00208 0.02188 -2.46473 49 Ru -0.00374 -0.00169 0.10220 50 Ru 0.01333 0.02148 -0.30885 51 Ru 0.00499 -0.00016 0.01398 52 Ru 0.00436 0.00469 0.01638 53 Ru -0.00791 0.00132 -0.02570 54 Ru -0.00314 0.00716 0.00739 55 Ru -0.00088 -0.00157 1.66008 56 Ru 0.00074 -0.00027 -2.43077 57 Ru 0.01073 -0.06005 0.26520 58 Ru 0.00596 0.00231 -0.31874 59 Ru 0.00213 0.00572 0.00243 60 Ru 0.00338 0.00248 0.00412 61 Ru -0.00089 0.00164 1.66011 62 Ru -0.00217 -0.02173 -2.46485 63 Ru 0.00976 0.05917 0.26484 64 Ru 0.01334 -0.02260 -0.30650 65 Ru 0.00181 -0.00426 0.00170 66 Ru 0.00678 -0.00673 0.01572 67 Ru -0.00069 -0.00167 0.00318 68 O 0.01413 -0.00013 -0.02350 69 Ni 0.00151 0.00505 0.02552 70 Ni -0.00442 -0.00157 0.02707 71 O -0.01284 -0.00153 0.02463 72 Ni 0.05420 0.00325 0.03211 73 O -0.01940 0.01210 0.01640 74 H 0.02055 -0.00153 0.03855 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORH OO O Ni ONi O O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197084 -0.000611 20.148543 ( 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 0.057530 -0.001216 23.376430 ( 0.0000, 0.0000, 0.0000) 9 O 3.194301 -0.000473 22.747828 ( 0.0000, 0.0000, 0.0000) 10 O 1.241684 1.542017 21.403681 ( 0.0000, 0.0000, 0.0000) 11 O 5.152364 1.538767 21.419290 ( 0.0000, 0.0000, 0.0000) 12 O 0.048476 0.000858 25.775215 ( 0.0000, 0.0000, 0.0000) 13 O 4.465397 1.524211 24.660980 ( 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 3.198370 3.102022 20.161912 ( 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 0.034114 3.043796 23.367878 ( 0.0000, 0.0000, 0.0000) 23 O 3.189188 3.101754 22.582972 ( 0.0000, 0.0000, 0.0000) 24 O 1.236835 4.662878 21.412933 ( 0.0000, 0.0000, 0.0000) 25 O 5.155694 4.662838 21.424919 ( 0.0000, 0.0000, 0.0000) 26 O -0.035378 2.978820 25.922035 ( 0.0000, 0.0000, 0.0000) 27 O 4.412734 4.660360 24.729381 ( 0.0000, 0.0000, 0.0000) 28 O 1.941474 4.661558 24.980273 ( 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 3.198129 6.223376 20.161947 ( 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 0.033508 6.282794 23.370290 ( 0.0000, 0.0000, 0.0000) 38 O 3.190711 6.223326 22.584471 ( 0.0000, 0.0000, 0.0000) 39 O 1.241629 7.783278 21.404404 ( 0.0000, 0.0000, 0.0000) 40 O 5.152140 7.787026 21.419758 ( 0.0000, 0.0000, 0.0000) 41 O -0.031957 6.348211 25.925136 ( 0.0000, 0.0000, 0.0000) 42 O 4.464722 7.801719 24.672968 ( 0.0000, 0.0000, 0.0000) 43 O 2.031050 7.757946 24.735522 ( 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 0.001164 -0.000335 21.435418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195300 1.513683 21.450503 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.245547 0.000429 24.963205 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.051850 1.606975 24.739022 ( 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 0.000078 3.098321 21.444879 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195669 4.662791 21.408051 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000073 6.227639 21.446202 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195096 7.811003 21.450867 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.051756 7.720217 24.742830 ( 0.0000, 0.0000, 0.0000) 68 O 3.236703 0.015969 26.651536 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.277057 6.214292 24.528977 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.276544 3.109509 24.525075 ( 0.0000, 0.0000, 2.8000) 71 O 2.028596 1.569451 24.730029 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.107481 4.661780 24.708855 ( 0.0000, 0.0000, 2.8000) 73 O 2.230578 4.647822 26.435401 ( 0.0000, 0.0000, 0.0000) 74 H 1.322442 4.654683 26.813948 ( 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 10:52:11 -3.97 +inf -522.976074 3 1 +4.2356 iter: 2 10:53:16 -2.44 -2.56 -538.760095 4 1 +3.5423 iter: 3 10:54:19 -2.46 -1.51 -522.700319 3 1 +4.5206 iter: 4 10:55:22 -3.07 -3.00 -522.812332 3 1 +4.5187 iter: 5 10:56:24 -3.54 -3.14 -522.814600 3 1 +4.4749 iter: 6 10:57:27 -4.03 -3.35 -522.812318 2 1 +4.5298 iter: 7 10:58:30 -4.49 -3.36 -522.814421 2 1 +4.5335 iter: 8 10:59:33 -4.79 -3.32 -522.812976 2 1 +4.5072 iter: 9 11:00:36 -5.31 -3.59 -522.813126 2 1 +4.5012 iter: 10 11:01:40 -5.58 -3.62 -522.814075 2 1 +4.4968 iter: 11 11:02:43 -5.82 -3.90 -522.814788 2 1 +4.4766 iter: 12 11:03:46 -6.28 -4.06 -522.813983 2 1 +4.4782 iter: 13 11:04:49 -6.77 -4.37 -522.814357 2 1 +4.4764 iter: 14 11:05:52 -6.76 -4.37 -522.813855 2 1 +4.4802 iter: 15 11:06:54 -7.17 -4.55 -522.814036 2 1 +4.4805 iter: 16 11:07:57 -7.24 -4.70 -522.814012 2 1 +4.4811 iter: 17 11:09:00 -7.34 -4.84 -522.814130 2 1 +4.4834 iter: 18 11:10:03 -7.87 -4.93 -522.814226 2 1 +4.4825 Converged after 18 iterations. Dipole moment: (-66.004420, -49.783206, -0.161687) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.476828) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001185) 1 O ( 0.000000, 0.000000, 0.027166) 2 O ( 0.000000, 0.000000, -0.009923) 3 O ( 0.000000, 0.000000, -0.009893) 4 O ( 0.000000, 0.000000, -0.022862) 5 O ( 0.000000, 0.000000, -0.002829) 6 O ( 0.000000, 0.000000, -0.000236) 7 O ( 0.000000, 0.000000, -0.000323) 8 O ( 0.000000, 0.000000, 0.022083) 9 O ( 0.000000, 0.000000, 0.001195) 10 O ( 0.000000, 0.000000, 0.002415) 11 O ( 0.000000, 0.000000, 0.001270) 12 O ( 0.000000, 0.000000, 0.017368) 13 O ( 0.000000, 0.000000, 0.036910) 14 O ( 0.000000, 0.000000, 0.000953) 15 O ( 0.000000, 0.000000, 0.025153) 16 O ( 0.000000, 0.000000, -0.009225) 17 O ( 0.000000, 0.000000, -0.008964) 18 O ( 0.000000, 0.000000, -0.008135) 19 O ( 0.000000, 0.000000, -0.000025) 20 O ( 0.000000, 0.000000, -0.000690) 21 O ( 0.000000, 0.000000, -0.000778) 22 O ( 0.000000, 0.000000, 0.064599) 23 O ( 0.000000, 0.000000, 0.057131) 24 O ( 0.000000, 0.000000, -0.000797) 25 O ( 0.000000, 0.000000, -0.000544) 26 O ( 0.000000, 0.000000, -0.123329) 27 O ( 0.000000, 0.000000, 0.122107) 28 O ( 0.000000, 0.000000, 0.068647) 29 O ( 0.000000, 0.000000, 0.000943) 30 O ( 0.000000, 0.000000, 0.025158) 31 O ( 0.000000, 0.000000, -0.009945) 32 O ( 0.000000, 0.000000, -0.009921) 33 O ( 0.000000, 0.000000, -0.008275) 34 O ( 0.000000, 0.000000, 0.000088) 35 O ( 0.000000, 0.000000, -0.000247) 36 O ( 0.000000, 0.000000, -0.000340) 37 O ( 0.000000, 0.000000, 0.063691) 38 O ( 0.000000, 0.000000, 0.057880) 39 O ( 0.000000, 0.000000, 0.002433) 40 O ( 0.000000, 0.000000, 0.001350) 41 O ( 0.000000, 0.000000, -0.129086) 42 O ( 0.000000, 0.000000, 0.037497) 43 O ( 0.000000, 0.000000, 0.031861) 44 O ( 0.000000, 0.000000, 0.140425) 45 O ( 0.000000, 0.000000, 0.138708) 46 O ( 0.000000, 0.000000, 0.138725) 47 Ru ( 0.000000, 0.000000, -0.146970) 48 Ru ( 0.000000, 0.000000, 0.578776) 49 Ru ( 0.000000, 0.000000, -0.066501) 50 Ru ( 0.000000, 0.000000, 0.017726) 51 Ru ( 0.000000, 0.000000, 0.143641) 52 Ru ( 0.000000, 0.000000, -0.116842) 53 Ru ( 0.000000, 0.000000, -0.056390) 54 Ru ( 0.000000, 0.000000, -0.364522) 55 Ru ( 0.000000, 0.000000, -0.141233) 56 Ru ( 0.000000, 0.000000, 0.565873) 57 Ru ( 0.000000, 0.000000, -0.076474) 58 Ru ( 0.000000, 0.000000, 0.037583) 59 Ru ( 0.000000, 0.000000, 0.043135) 60 Ru ( 0.000000, 0.000000, -0.060814) 61 Ru ( 0.000000, 0.000000, -0.141641) 62 Ru ( 0.000000, 0.000000, 0.578803) 63 Ru ( 0.000000, 0.000000, -0.076208) 64 Ru ( 0.000000, 0.000000, 0.016594) 65 Ru ( 0.000000, 0.000000, 0.047788) 66 Ru ( 0.000000, 0.000000, -0.116575) 67 Ru ( 0.000000, 0.000000, -0.386566) 68 O ( 0.000000, 0.000000, -0.084948) 69 Ni ( 0.000000, 0.000000, 1.146675) 70 Ni ( 0.000000, 0.000000, 1.138411) 71 O ( 0.000000, 0.000000, 0.031796) 72 Ni ( 0.000000, 0.000000, 0.988134) 73 O ( 0.000000, 0.000000, 0.019260) 74 H ( 0.000000, 0.000000, 0.000579) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +411.173741 Potential: -561.792924 External: +0.000000 XC: -395.899695 Entropy (-ST): -1.637606 Local: +24.523454 -------------------------- Free energy: -523.633029 Extrapolated: -522.814226 Dipole-layer corrected work functions: 5.648840, 6.139385 eV Spin contamination: 2.580198 electrons Fermi level: -5.89411 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10032 0.29572 -5.84600 0.12733 0 341 -6.05312 0.27687 -5.83418 0.11816 0 342 -5.97820 0.23288 -5.81627 0.10489 0 343 -5.95628 0.21687 -5.76136 0.06986 1 340 -6.05310 0.27686 -5.89628 0.16847 1 341 -6.04006 0.27048 -5.80847 0.09936 1 342 -6.02619 0.26310 -5.76397 0.07131 1 343 -5.97250 0.22884 -5.75785 0.06794 No gap Forces in eV/Ang: 0 O -0.00322 -0.00037 -0.30789 1 O 0.00012 0.00022 0.43093 2 O -0.47427 -0.00214 -0.66918 3 O 0.47576 -0.00254 -0.67028 4 O 0.00560 0.00135 -0.01043 5 O -0.02642 -0.00188 0.32387 6 O -0.01185 0.00956 -0.06608 7 O 0.01393 0.01332 -0.07210 8 O -0.00385 0.00164 0.00550 9 O -0.00017 0.00082 0.00635 10 O 0.00190 -0.00092 0.01055 11 O 0.00302 0.00244 0.01351 12 O 0.01458 0.00009 -0.00723 13 O 0.00490 -0.00681 0.01342 14 O -0.00018 0.00172 -0.35391 15 O -0.00273 0.01614 0.39741 16 O -0.46656 -0.00002 -0.66918 17 O 0.46685 -0.00000 -0.66904 18 O 0.00300 -0.00707 -0.00137 19 O -0.02775 -0.03815 0.53649 20 O -0.05436 -0.00035 -0.04088 21 O 0.05376 -0.00059 -0.04165 22 O -0.00210 0.01784 0.01139 23 O -0.01514 0.00572 0.01626 24 O 0.00579 0.00294 -0.00299 25 O 0.00451 -0.00092 0.02583 26 O -0.02452 0.00758 -0.00345 27 O -0.02175 0.00216 0.00053 28 O -0.02046 -0.00725 0.00726 29 O -0.00013 -0.00184 -0.35369 30 O -0.00251 -0.01597 0.39758 31 O -0.47436 0.00219 -0.66921 32 O 0.47581 0.00253 -0.67033 33 O 0.00604 0.00679 -0.00033 34 O -0.02787 0.03660 0.54502 35 O -0.01152 -0.01049 -0.06643 36 O 0.01371 -0.01385 -0.07254 37 O 0.00022 -0.02275 0.01099 38 O -0.02416 -0.00247 0.02499 39 O 0.00423 0.00194 0.00967 40 O 0.00197 -0.00285 0.01046 41 O -0.00016 -0.00964 0.00074 42 O 0.00293 0.01043 0.01498 43 O -0.00259 -0.00085 0.01576 44 O 0.00032 -0.00007 1.52521 45 O -0.00018 -0.00359 1.51480 46 O -0.00013 0.00388 1.51497 47 Ru -0.00110 -0.00003 1.64818 48 Ru -0.00204 0.02213 -2.46435 49 Ru -0.00457 -0.00150 0.10214 50 Ru 0.01328 0.02084 -0.30736 51 Ru 0.00372 0.00007 0.01118 52 Ru 0.00367 -0.00497 0.00121 53 Ru -0.00149 0.00188 -0.01594 54 Ru -0.00351 0.00786 0.00607 55 Ru -0.00089 -0.00146 1.65936 56 Ru 0.00078 -0.00032 -2.43059 57 Ru 0.01058 -0.05972 0.26523 58 Ru 0.00590 0.00223 -0.31855 59 Ru 0.00297 -0.00688 0.00336 60 Ru 0.00469 0.00187 -0.00615 61 Ru -0.00090 0.00148 1.65938 62 Ru -0.00211 -0.02191 -2.46447 63 Ru 0.00969 0.05894 0.26480 64 Ru 0.01325 -0.02201 -0.30521 65 Ru 0.00254 0.00752 0.00336 66 Ru 0.00567 0.00425 0.00206 67 Ru -0.00194 -0.00644 0.00309 68 O 0.01075 0.00090 -0.01884 69 Ni -0.00004 0.00808 0.02437 70 Ni -0.00523 -0.00634 0.02390 71 O -0.00750 0.00477 0.01831 72 Ni 0.02076 0.00325 0.03068 73 O -0.00564 0.00860 0.01141 74 H 0.01504 -0.00081 0.04142 Writing to Ni-BCD24-OOH8-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 38.584 38.583 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 190.707 190.707 0.6% | Hamiltonian: 9.332 0.013 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.010 0.010 0.0% | Communicate: 4.093 4.093 0.0% | Hartree integrate/restrict: 0.130 0.130 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.366 0.893 0.0% | Communicate bwd 0: 0.302 0.302 0.0% | Communicate bwd 1: 0.272 0.272 0.0% | Communicate fwd 0: 0.234 0.234 0.0% | Communicate fwd 1: 0.299 0.299 0.0% | fft: 0.159 0.159 0.0% | fft2: 0.207 0.207 0.0% | XC 3D grid: 2.696 2.696 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 47.035 4.262 0.0% | LCAO eigensolver: 21.213 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.044 7.044 0.0% | Orbital Layouts: 14.090 14.090 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.059 0.059 0.0% | LCAO to grid: 18.074 18.074 0.1% | Set positions (LCAO WFS): 3.486 2.894 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.319 0.319 0.0% | mktci: 0.268 0.268 0.0% | Redistribute: 0.018 0.018 0.0% | SCF-cycle: 29469.760 394.815 1.3% || Davidson: 28627.072 4366.470 14.3% |-----| Apply hamiltonian: 659.523 659.523 2.2% || Subspace diag: 4694.488 0.300 0.0% | calc_h_matrix: 1672.308 1145.143 3.8% |-| Apply hamiltonian: 527.165 527.165 1.7% || diagonalize: 267.279 267.279 0.9% | rotate_psi: 2754.602 2754.602 9.0% |---| calc. matrices: 11274.062 8281.094 27.1% |----------| Apply hamiltonian: 2992.969 2992.969 9.8% |---| diagonalize: 2507.050 2507.050 8.2% |--| rotate_psi: 5125.478 5125.478 16.8% |------| Density: 62.587 0.018 0.0% | Atomic density matrices: 8.578 8.578 0.0% | Mix: 4.165 4.165 0.0% | Multipole moments: 0.294 0.294 0.0% | Pseudo density: 49.533 49.514 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 280.988 0.396 0.0% | Atomic: 0.229 0.225 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.286 0.286 0.0% | Communicate: 124.545 124.545 0.4% | Hartree integrate/restrict: 3.597 3.597 0.0% | Poisson: 70.806 27.119 0.1% | Communicate bwd 0: 8.690 8.690 0.0% | Communicate bwd 1: 8.249 8.249 0.0% | Communicate fwd 0: 6.986 6.986 0.0% | Communicate fwd 1: 8.519 8.519 0.0% | fft: 4.825 4.825 0.0% | fft2: 6.418 6.418 0.0% | XC 3D grid: 80.677 80.677 0.3% | vbar: 0.451 0.451 0.0% | Orthonormalize: 104.298 0.016 0.0% | calc_s_matrix: 16.210 16.210 0.1% | inverse-cholesky: 43.369 43.369 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 44.700 44.700 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 750.582 750.582 2.5% || ------------------------------------------------------------------- Total: 30506.018 100.0% Memory usage: 532.91 MiB Date: Sat Jun 11 11:10:18 2022