___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Thu Nov 17 02:09:51 2022 Arch: x86_64 Pid: 83785 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis 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 Using partial waves for H as LCAO basis Reference energy: -2814596.488686 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*164 grid Fine grid: 64*96*328 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*328 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 105.72 MiB Calculator: 357.40 MiB Density: 12.07 MiB Arrays: 3.28 MiB Localized functions: 7.85 MiB Mixer: 0.94 MiB Hamiltonian: 2.96 MiB Arrays: 2.44 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 342.37 MiB Arrays psit_nG: 234.56 MiB Eigensolver: 105.67 MiB Projections: 1.04 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 510 Number of bands in calculation: 417 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: 417 bands from LCAO basis set ONi O O O H O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.197591 0.007011 16.407832 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.002056 -0.008439 19.587658 ( 0.0000, 0.0000, 0.0000) 9 O 3.198005 -0.000518 18.882701 ( 0.0000, 0.0000, 0.0000) 10 O 1.244504 1.558444 17.663783 ( 0.0000, 0.0000, 0.0000) 11 O 5.149344 1.558220 17.665777 ( 0.0000, 0.0000, 0.0000) 12 O 0.000430 0.071188 22.040580 ( 0.0000, 0.0000, 0.0000) 13 O 4.430491 1.546058 20.914911 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.197162 3.115110 16.396128 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.000412 3.077056 19.649653 ( 0.0000, 0.0000, 0.0000) 23 O 3.200834 3.085021 19.033947 ( 0.0000, 0.0000, 0.0000) 24 O 1.241018 4.643390 17.673040 ( 0.0000, 0.0000, 0.0000) 25 O 5.153532 4.643579 17.673184 ( 0.0000, 0.0000, 0.0000) 26 O -0.062174 3.161686 22.153729 ( 0.0000, 0.0000, 0.0000) 27 O 4.399078 4.784454 20.900787 ( 0.0000, 0.0000, 0.0000) 28 O 2.001981 4.788097 20.898350 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.197021 6.208298 16.404945 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.000601 6.233175 19.568093 ( 0.0000, 0.0000, 0.0000) 38 O 3.198398 6.220324 18.786178 ( 0.0000, 0.0000, 0.0000) 39 O 1.241834 7.774708 17.643963 ( 0.0000, 0.0000, 0.0000) 40 O 5.153995 7.774093 17.640271 ( 0.0000, 0.0000, 0.0000) 41 O 0.009103 6.277049 21.979529 ( 0.0000, 0.0000, 0.0000) 42 O 4.403972 7.827190 20.908974 ( 0.0000, 0.0000, 0.0000) 43 O 2.003076 7.824547 20.905340 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000388 -0.002321 17.664424 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196668 1.565818 17.706173 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200571 -0.001209 21.243572 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002882 1.487011 20.890897 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000924 3.106224 17.693972 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197368 4.625886 17.684029 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206553 3.287762 21.068575 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000190 6.203582 17.688726 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197017 7.796316 17.667164 ( 0.0000, 0.0000, 0.0000) 68 O 3.151859 3.056124 22.748087 ( 0.0000, 0.0000, 0.0000) 69 O 3.192932 0.061298 22.916625 ( 0.0000, 0.0000, 0.0000) 70 O 1.968227 1.541639 20.909266 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006795 7.772553 20.837427 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007638 4.754753 20.842249 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.204045 6.313920 20.744759 ( 0.0000, 0.0000, 1.1000) 74 H 0.651522 3.194085 22.811541 ( 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 32.915047 164 0.2007 Lengths: 6.395400 9.326144 32.915047 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1983 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:10:57 +0.75 +inf -658.544594 3 1 +0.1957 iter: 2 02:11:45 -0.28 -0.99 -637.092802 37 1 +0.1941 iter: 3 02:12:34 -0.50 -1.01 -704.974378 35 1 +0.3901 iter: 4 02:13:22 -0.73 -0.98 -591.308838 38 1 +0.2990 iter: 5 02:14:11 -0.81 -1.09 -564.517295 38 1 +0.2850 iter: 6 02:15:00 -0.89 -1.19 -594.815310 30 1 +0.6212 iter: 7 02:15:48 -1.03 -1.14 -603.009836 3 1 +0.1068 iter: 8 02:16:36 -1.32 -1.11 -543.033780 31 1 +0.2022 iter: 9 02:17:25 -1.25 -1.29 -533.411150 36 1 +0.1230 iter: 10 02:18:13 -1.59 -1.38 -532.273463 3 1 +0.1123 iter: 11 02:19:02 -1.50 -1.40 -540.595204 4 1 +0.0978 iter: 12 02:19:51 -1.78 -1.36 -527.280167 4 1 +0.0860 iter: 13 02:20:39 -2.22 -1.48 -525.736778 3 1 +0.0610 iter: 14 02:21:28 -2.87 -1.51 -525.348355 3 1 +0.0576 iter: 15 02:22:16 -2.58 -1.52 -524.628576 3 1 +0.0532 iter: 16 02:23:05 -2.01 -1.57 -523.967617 4 1 +0.0543 iter: 17 02:23:53 -2.09 -1.65 -524.349391 4 1 +0.0433 iter: 18 02:24:42 -2.60 -1.67 -523.768164 3 1 +0.0628 iter: 19 02:25:31 -2.52 -1.71 -523.732337 4 1 +0.0767 iter: 20 02:26:19 -2.57 -1.79 -524.147612 3 1 +0.0787 iter: 21 02:27:07 -2.65 -1.82 -524.221786 4 1 +0.0723 iter: 22 02:27:56 -2.66 -1.90 -524.217386 4 1 +0.1018 iter: 23 02:28:45 -2.78 -2.03 -524.334880 4 1 +0.1081 iter: 24 02:29:33 -2.93 -2.09 -524.558631 4 1 +0.1187 iter: 25 02:30:22 -3.05 -2.07 -524.306070 3 1 +0.1463 iter: 26 02:31:10 -3.14 -2.15 -524.243268 3 1 +0.1934 iter: 27 02:31:58 -2.98 -2.14 -524.146501 3 1 +0.0792 iter: 28 02:32:47 -3.21 -2.16 -524.304676 3 1 +0.0399 iter: 29 02:33:35 -3.39 -2.10 -524.060621 3 1 +0.0907 iter: 30 02:34:24 -3.29 -2.17 -523.975089 3 1 +0.0920 iter: 31 02:35:13 -3.24 -2.19 -523.951241 3 1 +0.1219 iter: 32 02:36:02 -3.56 -2.20 -523.884346 2 1 +0.1171 iter: 33 02:36:50 -3.73 -2.23 -523.880338 3 1 +0.1575 iter: 34 02:37:38 -3.43 -2.23 -523.778782 3 1 +0.0504 iter: 35 02:38:26 -3.48 -2.31 -523.765224 3 1 +0.0037 iter: 36 02:39:15 -3.43 -2.34 -523.778975 3 1 -0.0072 iter: 37 02:40:03 -3.46 -2.34 -523.728453 3 1 +0.0123 iter: 38 02:40:52 -3.65 -2.44 -523.730632 3 1 +0.0265 iter: 39 02:41:41 -3.64 -2.47 -523.732359 3 1 -0.0004 iter: 40 02:42:29 -3.68 -2.52 -523.748918 3 1 -0.0049 iter: 41 02:43:18 -3.95 -2.52 -523.752019 3 1 +0.0065 iter: 42 02:44:06 -3.99 -2.54 -523.762651 3 1 +0.0164 iter: 43 02:44:54 -4.10 -2.56 -523.772030 3 1 +0.0201 iter: 44 02:45:43 -4.20 -2.57 -523.784146 2 1 +0.0179 iter: 45 02:46:31 -4.44 -2.58 -523.780871 3 1 +0.0243 iter: 46 02:47:20 -4.51 -2.59 -523.784301 3 1 +0.0237 iter: 47 02:48:08 -4.33 -2.60 -523.779776 3 1 +0.0339 iter: 48 02:48:57 -4.36 -2.62 -523.779498 3 1 +0.0154 iter: 49 02:49:45 -4.43 -2.63 -523.771119 3 1 +0.0273 iter: 50 02:50:33 -4.48 -2.64 -523.763261 3 1 +0.0078 iter: 51 02:51:22 -4.28 -2.67 -523.753699 3 1 +0.0130 iter: 52 02:52:10 -4.33 -2.68 -523.747503 3 1 -0.0087 iter: 53 02:52:58 -4.27 -2.70 -523.737459 3 1 -0.0108 iter: 54 02:53:46 -4.54 -2.72 -523.731866 3 1 -0.0148 iter: 55 02:54:35 -4.32 -2.74 -523.723108 3 1 -0.0147 iter: 56 02:55:24 -4.36 -2.76 -523.719214 3 1 -0.0188 iter: 57 02:56:12 -4.59 -2.78 -523.715641 3 1 -0.0103 iter: 58 02:57:01 -4.50 -2.78 -523.711372 3 1 -0.0067 iter: 59 02:57:49 -4.62 -2.81 -523.709451 3 1 -0.0076 iter: 60 02:58:38 -4.68 -2.81 -523.707314 3 1 -0.0081 iter: 61 02:59:26 -4.80 -2.83 -523.706879 3 1 -0.0080 iter: 62 03:00:14 -4.89 -2.83 -523.705291 3 1 -0.0101 iter: 63 03:01:02 -4.87 -2.85 -523.705518 3 1 -0.0037 iter: 64 03:01:51 -4.96 -2.86 -523.704640 3 1 -0.0037 iter: 65 03:02:39 -5.10 -2.88 -523.705641 2 1 -0.0033 iter: 66 03:03:27 -5.09 -2.88 -523.704677 2 1 -0.0024 iter: 67 03:04:16 -5.16 -2.90 -523.705541 2 1 -0.0019 iter: 68 03:05:05 -5.13 -2.90 -523.704945 2 1 -0.0022 iter: 69 03:05:53 -5.25 -2.92 -523.705507 2 1 -0.0023 iter: 70 03:06:41 -5.20 -2.92 -523.704974 2 1 -0.0018 iter: 71 03:07:30 -5.17 -2.94 -523.705019 2 1 -0.0027 iter: 72 03:08:18 -5.16 -2.95 -523.704709 2 1 -0.0000 iter: 73 03:09:06 -5.21 -2.95 -523.704436 3 1 -0.0044 iter: 74 03:09:55 -5.18 -2.97 -523.703841 2 1 -0.0007 iter: 75 03:10:43 -5.17 -2.98 -523.703253 3 1 -0.0068 iter: 76 03:11:32 -5.13 -3.00 -523.702848 2 1 -0.0020 iter: 77 03:12:20 -5.24 -3.01 -523.702121 3 1 -0.0100 iter: 78 03:13:08 -5.27 -3.03 -523.701662 2 1 -0.0037 iter: 79 03:13:57 -5.18 -3.04 -523.700870 3 1 -0.0139 iter: 80 03:14:45 -5.26 -3.07 -523.700818 2 1 -0.0049 iter: 81 03:15:33 -5.32 -3.08 -523.700098 3 1 -0.0185 iter: 82 03:16:22 -5.43 -3.10 -523.700032 2 1 -0.0061 iter: 83 03:17:10 -5.34 -3.12 -523.699634 2 1 -0.0238 iter: 84 03:17:58 -5.37 -3.15 -523.699899 2 1 -0.0067 iter: 85 03:18:47 -5.48 -3.16 -523.699623 2 1 -0.0313 iter: 86 03:19:35 -5.56 -3.18 -523.699893 2 1 -0.0095 iter: 87 03:20:23 -5.45 -3.20 -523.699978 2 1 -0.0432 iter: 88 03:21:12 -5.47 -3.22 -523.700525 2 1 -0.0165 iter: 89 03:22:00 -5.53 -3.23 -523.700585 2 1 -0.0636 iter: 90 03:22:49 -5.64 -3.25 -523.701043 2 1 -0.0349 iter: 91 03:23:37 -5.53 -3.26 -523.701471 2 1 -0.0950 iter: 92 03:24:25 -5.52 -3.28 -523.702157 2 1 -0.0678 iter: 93 03:25:13 -5.61 -3.28 -523.702410 2 1 -0.1397 iter: 94 03:26:02 -5.69 -3.30 -523.703236 2 1 -0.1163 iter: 95 03:26:50 -5.60 -3.30 -523.703464 2 1 -0.1968 iter: 96 03:27:39 -5.58 -3.30 -523.704793 2 1 -0.1761 iter: 97 03:28:28 -5.62 -3.31 -523.704843 2 1 -0.2687 iter: 98 03:29:16 -5.62 -3.31 -523.706862 2 1 -0.2383 iter: 99 03:30:05 -5.59 -3.32 -523.707246 2 1 -0.3535 iter: 100 03:30:53 -5.45 -3.33 -523.709811 2 1 -0.2888 iter: 101 03:31:41 -5.45 -3.34 -523.711665 2 1 -0.4350 iter: 102 03:32:29 -5.44 -3.35 -523.713861 2 1 -0.3029 iter: 103 03:33:18 -5.38 -3.36 -523.717987 2 1 -0.4821 iter: 104 03:34:06 -5.36 -3.39 -523.718285 2 1 -0.2872 iter: 105 03:34:55 -5.22 -3.40 -523.725506 2 1 -0.4958 iter: 106 03:35:43 -5.26 -3.42 -523.724261 1 1 -0.2604 iter: 107 03:36:31 -5.03 -3.44 -523.734403 2 1 -0.4958 iter: 108 03:37:19 -5.17 -3.45 -523.733110 2 1 -0.2327 iter: 109 03:38:07 -4.93 -3.44 -523.745579 2 1 -0.4617 iter: 110 03:38:56 -5.01 -3.42 -523.742712 2 1 -0.1405 iter: 111 03:39:43 -4.77 -3.43 -523.758513 2 1 -0.4049 iter: 112 03:40:31 -4.96 -3.39 -523.759050 2 1 -0.1224 iter: 113 03:41:19 -4.77 -3.39 -523.775140 2 1 -0.3340 iter: 114 03:42:08 -4.93 -3.29 -523.779182 2 1 -0.1673 iter: 115 03:42:56 -4.87 -3.35 -523.794574 2 1 -0.3344 iter: 116 03:43:44 -4.65 -3.18 -523.786009 2 1 +0.1131 iter: 117 03:44:32 -4.66 -3.22 -523.798996 2 1 +0.0049 iter: 118 03:45:20 -4.34 -3.27 -523.819091 2 1 -0.0492 iter: 119 03:46:08 -4.25 -3.11 -523.834489 2 1 -0.1166 iter: 120 03:46:56 -4.66 -3.17 -523.815382 2 1 +0.0139 iter: 121 03:47:44 -4.73 -3.23 -523.836736 3 1 -0.0702 iter: 122 03:48:32 -5.10 -3.10 -523.822531 2 1 +0.0448 iter: 123 03:49:20 -5.24 -3.18 -523.833015 3 1 +0.1493 iter: 124 03:50:08 -5.20 -3.04 -523.835750 2 1 -0.0268 iter: 125 03:50:56 -5.05 -3.07 -523.843098 3 1 +0.1005 iter: 126 03:51:44 -4.21 -3.03 -523.866484 3 1 +0.3014 iter: 127 03:52:32 -4.33 -2.85 -523.852607 3 1 +0.2832 iter: 128 03:53:20 -4.78 -3.02 -523.844352 3 1 +0.2840 iter: 129 03:54:08 -4.60 -3.13 -523.847460 2 1 +0.2690 iter: 130 03:54:56 -4.32 -3.15 -523.856567 2 1 +0.2064 iter: 131 03:55:44 -4.86 -3.08 -523.856820 2 1 +0.1681 iter: 132 03:56:33 -4.71 -3.04 -523.860191 3 1 +0.1029 iter: 133 03:57:21 -4.48 -3.11 -523.851877 2 1 +0.0989 iter: 134 03:58:09 -4.91 -3.26 -523.853286 2 1 +0.0154 iter: 135 03:58:57 -5.10 -3.34 -523.855312 2 1 -0.0348 iter: 136 03:59:45 -5.48 -3.34 -523.851338 2 1 +0.0659 iter: 137 04:00:33 -5.15 -3.41 -523.850981 2 1 +0.1466 iter: 138 04:01:20 -5.19 -3.39 -523.852746 2 1 +0.1044 iter: 139 04:02:08 -5.69 -3.36 -523.852313 2 1 +0.0851 iter: 140 04:02:56 -5.48 -3.44 -523.854941 2 1 +0.0112 iter: 141 04:03:44 -5.67 -3.43 -523.852277 2 1 +0.0851 iter: 142 04:04:32 -5.72 -3.46 -523.851697 2 1 +0.1110 iter: 143 04:05:20 -5.66 -3.49 -523.854236 2 1 +0.0486 iter: 144 04:06:09 -5.55 -3.47 -523.851002 2 1 +0.1341 iter: 145 04:06:56 -6.18 -3.50 -523.851386 2 1 +0.1407 iter: 146 04:07:45 -5.32 -3.50 -523.854546 2 1 +0.1157 iter: 147 04:08:33 -4.86 -3.48 -523.859709 2 1 +0.0560 iter: 148 04:09:21 -5.05 -3.39 -523.856670 2 1 +0.0689 iter: 149 04:10:09 -4.42 -3.39 -523.865296 2 1 -0.0167 iter: 150 04:10:57 -4.04 -3.33 -523.875581 2 1 -0.0938 iter: 151 04:11:45 -4.73 -3.08 -523.870944 2 1 -0.0535 iter: 152 04:12:33 -4.62 -3.19 -523.864976 2 1 -0.1837 iter: 153 04:13:21 -4.90 -3.37 -523.866376 2 1 -0.1845 iter: 154 04:14:09 -5.05 -3.22 -523.867457 3 1 -0.2989 iter: 155 04:14:58 -5.15 -3.36 -523.865068 2 1 -0.3141 iter: 156 04:15:46 -5.10 -3.51 -523.868298 2 1 -0.4180 iter: 157 04:16:34 -4.80 -3.50 -523.862100 2 1 -0.1079 iter: 158 04:17:23 -5.29 -3.48 -523.862990 2 1 -0.0742 iter: 159 04:18:11 -5.62 -3.39 -523.862638 2 1 -0.1069 iter: 160 04:18:59 -5.55 -3.51 -523.861909 2 1 -0.1295 iter: 161 04:19:47 -5.65 -3.55 -523.862344 2 1 -0.1747 iter: 162 04:20:35 -6.00 -3.66 -523.862414 2 1 -0.1896 iter: 163 04:21:23 -5.98 -3.71 -523.863401 2 1 -0.2188 iter: 164 04:22:11 -5.52 -3.71 -523.862140 2 1 -0.1583 iter: 165 04:22:59 -5.51 -3.75 -523.862505 2 1 -0.1656 iter: 166 04:23:46 -6.15 -3.71 -523.862570 2 1 -0.1986 iter: 167 04:24:35 -5.97 -3.84 -523.862635 2 1 -0.1953 iter: 168 04:25:23 -5.36 -3.77 -523.864531 2 1 -0.2211 iter: 169 04:26:11 -5.01 -3.58 -523.862778 2 1 -0.2132 iter: 170 04:26:59 -5.28 -3.74 -523.864920 2 1 -0.2769 iter: 171 04:27:47 -5.80 -3.60 -523.863806 2 1 -0.2689 iter: 172 04:28:36 -5.60 -3.85 -523.864976 2 1 -0.3265 iter: 173 04:29:24 -4.79 -3.86 -523.865062 2 1 -0.0312 iter: 174 04:30:12 -5.21 -3.56 -523.864817 2 1 -0.1448 iter: 175 04:31:00 -5.78 -3.58 -523.864885 2 1 -0.1625 iter: 176 04:31:48 -5.54 -3.64 -523.866197 2 1 -0.1674 iter: 177 04:32:36 -5.58 -3.48 -523.864764 2 1 -0.1680 iter: 178 04:33:24 -5.64 -3.63 -523.864096 2 1 -0.1868 iter: 179 04:34:12 -5.79 -3.75 -523.864175 2 1 -0.2143 iter: 180 04:35:00 -5.98 -3.82 -523.864041 2 1 -0.2105 iter: 181 04:35:48 -5.96 -3.88 -523.864364 2 1 -0.2449 iter: 182 04:36:36 -6.11 -3.72 -523.864686 2 1 -0.2601 iter: 183 04:37:24 -6.32 -3.87 -523.864675 2 1 -0.2929 iter: 184 04:38:12 -6.30 -4.03 -523.864844 2 1 -0.2840 Converged after 184 iterations. Dipole moment: (-57.261585, -58.165021, -0.272774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.235114) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.015457) 1 O ( 0.000000, 0.000000, 0.011461) 2 O ( 0.000000, 0.000000, -0.020040) 3 O ( 0.000000, 0.000000, -0.020165) 4 O ( 0.000000, 0.000000, 0.006550) 5 O ( 0.000000, 0.000000, 0.002651) 6 O ( 0.000000, 0.000000, -0.001822) 7 O ( 0.000000, 0.000000, -0.001824) 8 O ( 0.000000, 0.000000, 0.013538) 9 O ( 0.000000, 0.000000, 0.007612) 10 O ( 0.000000, 0.000000, -0.003128) 11 O ( 0.000000, 0.000000, -0.003262) 12 O ( 0.000000, 0.000000, 0.171014) 13 O ( 0.000000, 0.000000, 0.005173) 14 O ( 0.000000, 0.000000, -0.008765) 15 O ( 0.000000, 0.000000, 0.010351) 16 O ( 0.000000, 0.000000, -0.022293) 17 O ( 0.000000, 0.000000, -0.022174) 18 O ( 0.000000, 0.000000, 0.021964) 19 O ( 0.000000, 0.000000, 0.015757) 20 O ( 0.000000, 0.000000, -0.001067) 21 O ( 0.000000, 0.000000, -0.001000) 22 O ( 0.000000, 0.000000, -0.037834) 23 O ( 0.000000, 0.000000, 0.009000) 24 O ( 0.000000, 0.000000, -0.001212) 25 O ( 0.000000, 0.000000, -0.000881) 26 O ( 0.000000, 0.000000, -0.002489) 27 O ( 0.000000, 0.000000, -0.021222) 28 O ( 0.000000, 0.000000, -0.021874) 29 O ( 0.000000, 0.000000, -0.014417) 30 O ( 0.000000, 0.000000, 0.011786) 31 O ( 0.000000, 0.000000, -0.013164) 32 O ( 0.000000, 0.000000, -0.013041) 33 O ( 0.000000, 0.000000, 0.007335) 34 O ( 0.000000, 0.000000, 0.002957) 35 O ( 0.000000, 0.000000, 0.000474) 36 O ( 0.000000, 0.000000, 0.000690) 37 O ( 0.000000, 0.000000, -0.043592) 38 O ( 0.000000, 0.000000, -0.034150) 39 O ( 0.000000, 0.000000, -0.002136) 40 O ( 0.000000, 0.000000, -0.002626) 41 O ( 0.000000, 0.000000, -0.006937) 42 O ( 0.000000, 0.000000, -0.025273) 43 O ( 0.000000, 0.000000, -0.023101) 44 O ( 0.000000, 0.000000, 0.040258) 45 O ( 0.000000, 0.000000, 0.177300) 46 O ( 0.000000, 0.000000, 0.036897) 47 Ru ( 0.000000, 0.000000, -0.152207) 48 Ru ( 0.000000, 0.000000, 0.757007) 49 Ru ( 0.000000, 0.000000, -0.007580) 50 Ru ( 0.000000, 0.000000, 0.064990) 51 Ru ( 0.000000, 0.000000, -0.034390) 52 Ru ( 0.000000, 0.000000, 0.196602) 53 Ru ( 0.000000, 0.000000, -0.049387) 54 Ru ( 0.000000, 0.000000, 0.681451) 55 Ru ( 0.000000, 0.000000, -0.431880) 56 Ru ( 0.000000, 0.000000, 0.700700) 57 Ru ( 0.000000, 0.000000, -0.132702) 58 Ru ( 0.000000, 0.000000, 0.063239) 59 Ru ( 0.000000, 0.000000, -0.135584) 60 Ru ( 0.000000, 0.000000, 0.210003) 61 Ru ( 0.000000, 0.000000, -0.054247) 62 Ru ( 0.000000, 0.000000, -0.197330) 63 Ru ( 0.000000, 0.000000, -0.414821) 64 Ru ( 0.000000, 0.000000, -0.018907) 65 Ru ( 0.000000, 0.000000, 0.032765) 66 Ru ( 0.000000, 0.000000, 0.027678) 67 Ru ( 0.000000, 0.000000, -0.021315) 68 O ( 0.000000, 0.000000, 0.010045) 69 O ( 0.000000, 0.000000, 0.004144) 70 O ( 0.000000, 0.000000, 0.006921) 71 Ni ( 0.000000, 0.000000, -0.448279) 72 Ni ( 0.000000, 0.000000, -0.474095) 73 Ni ( 0.000000, 0.000000, -0.739886) 74 H ( 0.000000, 0.000000, 0.000509) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +390.617826 Potential: -546.703855 External: +0.000000 XC: -392.154461 Entropy (-ST): -0.362646 Local: +24.556970 -------------------------- Free energy: -524.046167 Extrapolated: -523.864844 Dipole-layer corrected work functions: 5.661569, 6.489143 eV Spin contamination: 3.894441 electrons Fermi level: -6.07536 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.18736 0.30126 -6.16083 0.28226 0 341 -6.17810 0.29548 -6.09986 0.20671 0 342 -6.09418 0.19767 -6.06244 0.14526 0 343 -6.00323 0.06371 -6.01295 0.07435 1 340 -6.17087 0.29035 -6.19582 0.30585 1 341 -6.08309 0.17954 -6.12161 0.23869 1 342 -6.05073 0.12644 -6.09455 0.19827 1 343 -6.02973 0.09550 -6.06060 0.14224 No gap Forces in eV/Ang: 0 O -0.00040 0.04687 -0.40646 1 O -0.00132 -0.05041 0.47903 2 O -0.47763 0.01967 -0.67356 3 O 0.47617 0.01966 -0.67243 4 O -0.00009 -0.01890 0.02550 5 O 0.00421 0.08841 0.39994 6 O 0.06510 0.00784 -0.03837 7 O -0.06896 0.00940 -0.04080 8 O 0.00017 -0.00652 -0.02179 9 O 0.00031 0.01479 0.01729 10 O 0.00481 -0.00259 0.01071 11 O -0.00319 -0.00242 0.01014 12 O 0.00339 0.05902 0.00764 13 O -0.02392 -0.00511 0.00283 14 O -0.00100 -0.01870 -0.37643 15 O 0.00074 -0.01570 0.55712 16 O -0.45940 -0.01831 -0.66610 17 O 0.45961 -0.01947 -0.66673 18 O -0.00014 -0.00832 -0.03214 19 O -0.00286 -0.06417 0.42422 20 O 0.03188 -0.01910 -0.06395 21 O -0.03383 -0.02144 -0.06655 22 O 0.00026 0.01976 -0.02946 23 O -0.00257 -0.01857 -0.01455 24 O 0.00608 -0.00269 0.00690 25 O -0.00441 -0.00116 0.00658 26 O -0.17732 -0.04284 -0.18112 27 O -0.01185 -0.00881 0.00371 28 O 0.01531 0.00544 0.00252 29 O 0.00026 -0.02593 -0.38802 30 O 0.00048 0.07144 0.49933 31 O -0.48878 -0.00390 -0.66860 32 O 0.49073 -0.00388 -0.66985 33 O 0.00048 0.03996 0.03811 34 O -0.00180 -0.00279 0.52019 35 O -0.02860 0.01317 -0.01291 36 O 0.02896 0.01371 -0.01067 37 O 0.00234 0.02646 -0.02538 38 O 0.00161 0.03041 0.02606 39 O 0.00975 -0.01025 0.00580 40 O -0.01143 -0.01157 0.00551 41 O 0.00192 0.01046 0.00261 42 O -0.01315 -0.00453 0.00632 43 O 0.01308 0.00303 0.00864 44 O 0.00118 0.07146 1.37227 45 O -0.00011 -0.01664 1.37585 46 O 0.00071 -0.05481 1.40002 47 Ru 0.00008 0.00161 1.72228 48 Ru 0.00134 -0.13200 -2.45549 49 Ru 0.00452 0.06168 0.30762 50 Ru 0.00385 0.05053 -0.27360 51 Ru 0.00253 0.02678 0.02314 52 Ru -0.00363 0.02805 0.02617 53 Ru -0.00300 0.02781 -0.04531 54 Ru 0.00227 -0.00965 0.04237 55 Ru -0.00053 0.00483 1.69021 56 Ru -0.00135 0.13331 -2.40551 57 Ru -0.00352 0.06015 0.26506 58 Ru 0.00719 0.04914 -0.24774 59 Ru 0.00381 -0.00161 0.02545 60 Ru -0.00234 0.02951 -0.02204 61 Ru 0.00086 -0.03202 0.11192 62 Ru 0.00099 -0.00452 1.70966 63 Ru -0.00205 -0.00159 -2.27051 64 Ru -0.00123 -0.12602 0.35900 65 Ru -0.00659 -0.11557 -0.28539 66 Ru -0.00268 -0.01233 0.00774 67 Ru 0.00074 -0.07992 -0.04327 68 O 0.00748 0.01880 -0.08994 69 O 0.00053 0.00972 0.05173 70 O 0.03053 -0.01208 -0.00192 71 Ni 0.00148 0.00452 0.00287 72 Ni 0.00090 -0.01550 0.01390 73 Ni -0.00151 0.00049 -0.00371 74 H 0.18427 0.00172 0.18599 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O H O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.197590 0.006741 16.408196 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.002059 -0.008532 19.587346 ( 0.0000, 0.0000, 0.0000) 9 O 3.198009 -0.000307 18.882948 ( 0.0000, 0.0000, 0.0000) 10 O 1.244573 1.558407 17.663937 ( 0.0000, 0.0000, 0.0000) 11 O 5.149298 1.558186 17.665922 ( 0.0000, 0.0000, 0.0000) 12 O 0.000478 0.072031 22.040689 ( 0.0000, 0.0000, 0.0000) 13 O 4.430149 1.545985 20.914951 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.197160 3.114991 16.395669 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.000408 3.077338 19.649232 ( 0.0000, 0.0000, 0.0000) 23 O 3.200797 3.084756 19.033739 ( 0.0000, 0.0000, 0.0000) 24 O 1.241105 4.643351 17.673139 ( 0.0000, 0.0000, 0.0000) 25 O 5.153469 4.643563 17.673278 ( 0.0000, 0.0000, 0.0000) 26 O -0.064707 3.161074 22.151141 ( 0.0000, 0.0000, 0.0000) 27 O 4.398909 4.784328 20.900840 ( 0.0000, 0.0000, 0.0000) 28 O 2.002200 4.788175 20.898385 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.197028 6.208869 16.405489 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.000568 6.233553 19.567731 ( 0.0000, 0.0000, 0.0000) 38 O 3.198421 6.220759 18.786550 ( 0.0000, 0.0000, 0.0000) 39 O 1.241974 7.774562 17.644045 ( 0.0000, 0.0000, 0.0000) 40 O 5.153832 7.773927 17.640349 ( 0.0000, 0.0000, 0.0000) 41 O 0.009130 6.277198 21.979566 ( 0.0000, 0.0000, 0.0000) 42 O 4.403784 7.827125 20.909065 ( 0.0000, 0.0000, 0.0000) 43 O 2.003263 7.824590 20.905463 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000352 -0.001938 17.664754 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196617 1.566219 17.706546 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200528 -0.000812 21.242924 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002914 1.486873 20.891502 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000869 3.106202 17.694336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197335 4.626308 17.683714 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206565 3.287304 21.070174 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000228 6.203406 17.688837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197027 7.795174 17.666546 ( 0.0000, 0.0000, 0.0000) 68 O 3.151966 3.056393 22.746802 ( 0.0000, 0.0000, 0.0000) 69 O 3.192940 0.061437 22.917364 ( 0.0000, 0.0000, 0.0000) 70 O 1.968664 1.541467 20.909238 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006816 7.772618 20.837468 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007651 4.754532 20.842448 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.204023 6.313927 20.744706 ( 0.0000, 0.0000, 1.1000) 74 H 0.654154 3.194109 22.814198 ( 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 32.915047 164 0.2007 Lengths: 6.395400 9.326144 32.915047 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1983 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:40:26 -3.75 +inf -524.022974 3 1 -0.3456 iter: 2 04:41:15 -3.19 -2.53 -525.136972 3 1 -0.6867 iter: 3 04:42:03 -3.29 -2.03 -523.887871 3 1 -0.4212 iter: 4 04:42:52 -4.23 -2.95 -523.867082 3 1 -0.4488 iter: 5 04:43:41 -4.55 -3.25 -523.864437 2 1 -0.4824 iter: 6 04:44:29 -4.98 -3.48 -523.863487 2 1 -0.4931 iter: 7 04:45:17 -5.08 -3.60 -523.865686 2 1 -0.5257 iter: 8 04:46:06 -5.29 -3.44 -523.869005 2 1 -0.5919 iter: 9 04:46:54 -5.87 -3.49 -523.865525 2 1 -0.5422 iter: 10 04:47:43 -5.38 -3.63 -523.862239 2 1 -0.4068 iter: 11 04:48:31 -5.55 -3.55 -523.861970 2 1 -0.3418 iter: 12 04:49:19 -5.86 -3.58 -523.863023 2 1 -0.4506 iter: 13 04:50:08 -5.85 -3.64 -523.862685 2 1 -0.3875 iter: 14 04:50:57 -5.31 -3.70 -523.866977 2 1 -0.6252 iter: 15 04:51:45 -5.07 -3.59 -523.863569 2 1 -0.3849 iter: 16 04:52:33 -4.97 -3.74 -523.865720 2 1 -0.3167 iter: 17 04:53:22 -5.02 -3.55 -523.864637 2 1 -0.5469 iter: 18 04:54:10 -5.30 -3.64 -523.867280 2 1 -0.5474 iter: 19 04:54:59 -4.84 -3.67 -523.864995 2 1 -0.6300 iter: 20 04:55:48 -5.01 -3.30 -523.867411 2 1 -0.6590 iter: 21 04:56:36 -5.30 -3.48 -523.873089 2 1 -0.7964 iter: 22 04:57:25 -4.89 -3.39 -523.866784 2 1 -0.4579 iter: 23 04:58:13 -5.12 -3.44 -523.867723 2 1 -0.5914 iter: 24 04:59:01 -5.32 -3.61 -523.869273 2 1 -0.6103 iter: 25 04:59:50 -5.50 -3.73 -523.866182 2 1 -0.5998 iter: 26 05:00:38 -5.21 -3.54 -523.864976 2 1 -0.6359 iter: 27 05:01:27 -5.59 -3.56 -523.866161 2 1 -0.6998 iter: 28 05:02:15 -5.45 -3.60 -523.868120 2 1 -0.6200 iter: 29 05:03:04 -4.98 -3.29 -523.872211 2 1 -0.8028 iter: 30 05:03:52 -5.10 -3.31 -523.875515 2 1 -0.7986 iter: 31 05:04:41 -5.30 -3.17 -523.874744 2 1 -0.8911 iter: 32 05:05:30 -4.79 -3.32 -523.897215 2 1 -0.9561 iter: 33 05:06:19 -5.19 -3.14 -523.888602 2 1 -0.9701 iter: 34 05:07:07 -4.40 -3.21 -523.880621 2 1 -1.0538 iter: 35 05:07:55 -5.00 -3.23 -523.880311 2 1 -1.0698 iter: 36 05:08:44 -5.35 -3.30 -523.881272 2 1 -1.0717 iter: 37 05:09:32 -5.49 -3.45 -523.884721 2 1 -1.1057 iter: 38 05:10:21 -5.07 -3.27 -523.880601 2 1 -1.0786 iter: 39 05:11:09 -5.18 -3.31 -523.879578 2 1 -1.0433 iter: 40 05:11:58 -5.35 -3.37 -523.877240 2 1 -1.0662 iter: 41 05:12:46 -5.18 -3.51 -523.877790 2 1 -0.9839 iter: 42 05:13:35 -4.89 -3.38 -523.879787 2 1 -0.9264 iter: 43 05:14:24 -5.34 -3.31 -523.875014 2 1 -0.9535 iter: 44 05:15:12 -5.38 -3.67 -523.873139 2 1 -0.9346 iter: 45 05:16:01 -5.28 -3.72 -523.875821 2 1 -0.9040 iter: 46 05:16:49 -4.82 -3.74 -523.870326 2 1 -0.9313 iter: 47 05:17:38 -5.05 -3.70 -523.870250 2 1 -0.8919 iter: 48 05:18:26 -5.06 -3.58 -523.870646 2 1 -0.8021 iter: 49 05:19:14 -4.54 -3.54 -523.872184 2 1 -1.0251 iter: 50 05:20:03 -5.00 -3.48 -523.873419 2 1 -0.9837 iter: 51 05:20:52 -5.67 -3.68 -523.871418 2 1 -0.9993 iter: 52 05:21:40 -5.32 -3.58 -523.869616 2 1 -0.9760 iter: 53 05:22:29 -4.97 -3.70 -523.874694 2 1 -0.9620 iter: 54 05:23:17 -4.36 -3.65 -523.869462 2 1 -0.9556 iter: 55 05:24:06 -4.79 -3.49 -523.872212 2 1 -0.9105 iter: 56 05:24:54 -4.84 -3.51 -523.876571 2 1 -0.8541 iter: 57 05:25:43 -4.94 -3.46 -523.867542 2 1 -0.9491 iter: 58 05:26:31 -4.83 -3.50 -523.869295 2 1 -0.9756 iter: 59 05:27:19 -5.13 -3.29 -523.870582 2 1 -0.9425 iter: 60 05:28:08 -4.91 -3.27 -523.871833 2 1 -0.9537 iter: 61 05:28:56 -5.31 -3.17 -523.871086 2 1 -0.9282 iter: 62 05:29:45 -5.40 -3.19 -523.866764 2 1 -0.8816 iter: 63 05:30:33 -5.09 -3.34 -523.865713 2 1 -0.8593 iter: 64 05:31:22 -5.62 -3.60 -523.863706 2 1 -0.8395 iter: 65 05:32:10 -5.50 -3.67 -523.862687 2 1 -0.7462 iter: 66 05:32:58 -4.85 -3.72 -523.868594 2 1 -1.0001 iter: 67 05:33:47 -4.21 -3.58 -523.879340 2 1 -1.1937 iter: 68 05:34:35 -4.40 -3.34 -523.873949 2 1 -0.9655 iter: 69 05:35:23 -4.69 -3.52 -523.884558 2 1 -1.0726 iter: 70 05:36:12 -4.29 -3.36 -523.873812 2 1 -0.8070 iter: 71 05:37:00 -3.91 -3.53 -523.900390 2 1 -1.0706 iter: 72 05:37:49 -3.76 -3.17 -523.877588 2 1 -0.7227 iter: 73 05:38:37 -3.55 -3.55 -523.897546 3 1 -0.3744 iter: 74 05:39:26 -4.37 -2.97 -523.886341 2 1 -0.4155 iter: 75 05:40:15 -4.42 -3.13 -523.888332 3 1 -0.3798 iter: 76 05:41:03 -4.55 -3.04 -523.875307 2 1 -0.3598 iter: 77 05:41:51 -4.73 -3.34 -523.871138 2 1 -0.3435 iter: 78 05:42:40 -4.87 -3.39 -523.870032 2 1 -0.3484 iter: 79 05:43:28 -5.30 -3.45 -523.869965 2 1 -0.3526 iter: 80 05:44:17 -5.12 -3.51 -523.872100 2 1 -0.3852 iter: 81 05:45:06 -5.49 -3.49 -523.870015 2 1 -0.3707 iter: 82 05:45:54 -5.40 -3.53 -523.869959 2 1 -0.4096 iter: 83 05:46:43 -5.47 -3.50 -523.870010 2 1 -0.4003 iter: 84 05:47:31 -5.20 -3.51 -523.870035 2 1 -0.4639 iter: 85 05:48:20 -5.84 -3.71 -523.868988 2 1 -0.4313 iter: 86 05:49:08 -5.54 -3.74 -523.868685 2 1 -0.4097 iter: 87 05:49:56 -5.47 -3.73 -523.871462 2 1 -0.5160 iter: 88 05:50:45 -5.27 -3.74 -523.870065 2 1 -0.4172 iter: 89 05:51:33 -5.22 -3.64 -523.872372 2 1 -0.4504 iter: 90 05:52:22 -4.74 -3.58 -523.866173 2 1 -0.3358 iter: 91 05:53:10 -4.69 -3.69 -523.865485 2 1 -0.3184 iter: 92 05:53:59 -5.47 -3.55 -523.866931 2 1 -0.3607 iter: 93 05:54:48 -5.83 -3.49 -523.865854 2 1 -0.3452 iter: 94 05:55:36 -5.97 -3.58 -523.866081 2 1 -0.3584 iter: 95 05:56:24 -5.90 -3.58 -523.865375 2 1 -0.3892 iter: 96 05:57:13 -5.73 -3.74 -523.864836 2 1 -0.3920 iter: 97 05:58:01 -5.71 -3.84 -523.866970 2 1 -0.4648 iter: 98 05:58:50 -5.59 -3.71 -523.865980 2 1 -0.4062 iter: 99 05:59:39 -5.53 -3.89 -523.868779 2 1 -0.4696 iter: 100 06:00:27 -5.06 -3.76 -523.863268 2 1 -0.2679 iter: 101 06:01:16 -5.60 -3.75 -523.863998 2 1 -0.2650 iter: 102 06:02:04 -5.88 -3.73 -523.863849 2 1 -0.2671 iter: 103 06:02:52 -5.63 -3.60 -523.862496 2 1 -0.3074 iter: 104 06:03:41 -5.61 -3.73 -523.863470 2 1 -0.2999 iter: 105 06:04:29 -6.03 -3.73 -523.863440 2 1 -0.3460 iter: 106 06:05:18 -5.65 -3.87 -523.864764 2 1 -0.3262 iter: 107 06:06:07 -5.14 -3.85 -523.864237 2 1 -0.4303 iter: 108 06:06:55 -5.19 -3.77 -523.866889 2 1 -0.4440 iter: 109 06:07:44 -5.23 -3.69 -523.865448 2 1 -0.4981 iter: 110 06:08:32 -5.47 -3.77 -523.868239 2 1 -0.5689 iter: 111 06:09:21 -4.70 -3.64 -523.862214 2 1 -0.2893 iter: 112 06:10:09 -5.36 -3.45 -523.861494 2 1 -0.3090 iter: 113 06:10:58 -5.78 -3.49 -523.861359 2 1 -0.3001 iter: 114 06:11:46 -5.71 -3.53 -523.859849 2 1 -0.3159 iter: 115 06:12:34 -5.72 -3.72 -523.858683 2 1 -0.3298 iter: 116 06:13:23 -5.35 -3.75 -523.861448 2 1 -0.3327 iter: 117 06:14:12 -4.55 -3.78 -523.857337 2 1 -0.3974 iter: 118 06:15:00 -5.12 -3.49 -523.859371 2 1 -0.4512 iter: 119 06:15:49 -5.64 -3.56 -523.859426 2 1 -0.4712 iter: 120 06:16:37 -5.58 -3.53 -523.860427 2 1 -0.5175 iter: 121 06:17:26 -5.18 -3.66 -523.862821 2 1 -0.5666 iter: 122 06:18:14 -5.63 -3.55 -523.862112 2 1 -0.5597 iter: 123 06:19:02 -5.53 -3.74 -523.863351 2 1 -0.6002 iter: 124 06:19:51 -4.78 -3.95 -523.858539 2 1 -0.4453 iter: 125 06:20:40 -4.86 -3.54 -523.857510 2 1 -0.3997 iter: 126 06:21:28 -5.68 -3.49 -523.859266 2 1 -0.4108 iter: 127 06:22:17 -5.70 -3.46 -523.859152 2 1 -0.4007 iter: 128 06:23:05 -5.64 -3.48 -523.856836 2 1 -0.4433 iter: 129 06:23:54 -5.47 -3.62 -523.856587 2 1 -0.4383 iter: 130 06:24:42 -5.24 -3.71 -523.856670 2 1 -0.5455 iter: 131 06:25:30 -4.98 -3.56 -523.859032 2 1 -0.4994 iter: 132 06:26:19 -5.08 -3.68 -523.859548 2 1 -0.6072 iter: 133 06:27:08 -5.26 -3.59 -523.862190 2 1 -0.6492 iter: 134 06:27:56 -5.25 -3.71 -523.860216 2 1 -0.6510 iter: 135 06:28:45 -5.15 -3.55 -523.861464 2 1 -0.7199 iter: 136 06:29:33 -4.68 -3.56 -523.869557 2 1 -0.9602 iter: 137 06:30:21 -4.26 -3.45 -523.862041 2 1 -0.5553 iter: 138 06:31:10 -4.24 -3.33 -523.870443 2 1 -0.9491 iter: 139 06:31:58 -4.67 -3.51 -523.863913 2 1 -0.7046 iter: 140 06:32:47 -4.78 -3.57 -523.866492 2 1 -0.7109 iter: 141 06:33:35 -5.22 -3.74 -523.865803 2 1 -0.7868 iter: 142 06:34:24 -5.01 -3.70 -523.870800 2 1 -0.9208 iter: 143 06:35:13 -4.60 -3.67 -523.864486 2 1 -0.5719 iter: 144 06:36:01 -5.02 -3.43 -523.865938 2 1 -0.6656 iter: 145 06:36:50 -5.26 -3.82 -523.864822 2 1 -0.5992 iter: 146 06:37:38 -5.21 -3.75 -523.866589 2 1 -0.5415 iter: 147 06:38:27 -5.46 -3.75 -523.868210 2 1 -0.6255 iter: 148 06:39:15 -5.29 -3.54 -523.871523 2 1 -0.5793 iter: 149 06:40:03 -4.86 -3.62 -523.869162 2 1 -0.7669 iter: 150 06:40:52 -4.90 -3.80 -523.874956 2 1 -0.7479 iter: 151 06:41:40 -4.67 -3.50 -523.871348 2 1 -0.8640 iter: 152 06:42:29 -4.80 -3.54 -523.877551 2 1 -0.8912 iter: 153 06:43:18 -5.01 -3.64 -523.883570 2 1 -0.9107 iter: 154 06:44:06 -4.92 -3.12 -523.881816 2 1 -0.9683 iter: 155 06:44:54 -5.18 -3.61 -523.885378 2 1 -1.0119 iter: 156 06:45:42 -4.91 -3.56 -523.891858 2 1 -1.0386 iter: 157 06:46:31 -5.31 -3.29 -523.894866 2 1 -1.0498 iter: 158 06:47:19 -5.06 -3.30 -523.889830 2 1 -1.0366 iter: 159 06:48:08 -4.81 -3.31 -523.889405 2 1 -1.0117 iter: 160 06:48:56 -5.19 -3.43 -523.889456 2 1 -1.0260 iter: 161 06:49:45 -5.02 -3.46 -523.892888 2 1 -1.0286 iter: 162 06:50:34 -4.41 -3.39 -523.946051 2 1 -1.0464 iter: 163 06:51:22 -4.35 -3.00 -523.915807 2 1 -1.0514 iter: 164 06:52:11 -4.19 -3.10 -523.883607 2 1 -1.0425 iter: 165 06:52:59 -5.03 -3.55 -523.883524 2 1 -1.0423 iter: 166 06:53:47 -5.18 -3.61 -523.883241 2 1 -1.0187 iter: 167 06:54:36 -5.67 -3.46 -523.883572 2 1 -1.0301 iter: 168 06:55:24 -5.60 -3.56 -523.882892 2 1 -1.0070 iter: 169 06:56:12 -5.48 -3.59 -523.882570 2 1 -0.9930 iter: 170 06:57:01 -5.11 -3.62 -523.880827 2 1 -0.9425 iter: 171 06:57:49 -5.44 -3.73 -523.880501 2 1 -0.9179 iter: 172 06:58:38 -5.46 -3.66 -523.879664 2 1 -0.8910 iter: 173 06:59:26 -5.55 -3.58 -523.879360 2 1 -0.8864 iter: 174 07:00:14 -5.80 -3.77 -523.878997 2 1 -0.8642 iter: 175 07:01:03 -5.87 -3.80 -523.879581 2 1 -0.9085 iter: 176 07:01:51 -5.59 -3.83 -523.879572 2 1 -0.9067 iter: 177 07:02:40 -5.77 -3.71 -523.879169 2 1 -0.8839 iter: 178 07:03:28 -5.90 -3.83 -523.878255 2 1 -0.8647 iter: 179 07:04:17 -6.33 -4.17 -523.878330 2 1 -0.8540 Converged after 179 iterations. Dipole moment: (-57.115141, -58.225810, -0.270495) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.895336) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.017776) 1 O ( 0.000000, 0.000000, 0.003881) 2 O ( 0.000000, 0.000000, -0.019727) 3 O ( 0.000000, 0.000000, -0.019892) 4 O ( 0.000000, 0.000000, 0.006655) 5 O ( 0.000000, 0.000000, 0.002397) 6 O ( 0.000000, 0.000000, -0.001735) 7 O ( 0.000000, 0.000000, -0.001687) 8 O ( 0.000000, 0.000000, 0.013357) 9 O ( 0.000000, 0.000000, 0.007327) 10 O ( 0.000000, 0.000000, -0.003024) 11 O ( 0.000000, 0.000000, -0.003176) 12 O ( 0.000000, 0.000000, 0.173484) 13 O ( 0.000000, 0.000000, 0.005302) 14 O ( 0.000000, 0.000000, -0.008064) 15 O ( 0.000000, 0.000000, -0.004625) 16 O ( 0.000000, 0.000000, -0.016563) 17 O ( 0.000000, 0.000000, -0.016466) 18 O ( 0.000000, 0.000000, 0.024181) 19 O ( 0.000000, 0.000000, 0.016892) 20 O ( 0.000000, 0.000000, -0.000846) 21 O ( 0.000000, 0.000000, -0.000739) 22 O ( 0.000000, 0.000000, -0.039210) 23 O ( 0.000000, 0.000000, 0.008930) 24 O ( 0.000000, 0.000000, -0.001282) 25 O ( 0.000000, 0.000000, -0.001084) 26 O ( 0.000000, 0.000000, -0.002573) 27 O ( 0.000000, 0.000000, -0.021227) 28 O ( 0.000000, 0.000000, -0.021969) 29 O ( 0.000000, 0.000000, -0.013219) 30 O ( 0.000000, 0.000000, 0.005651) 31 O ( 0.000000, 0.000000, -0.013070) 32 O ( 0.000000, 0.000000, -0.012975) 33 O ( 0.000000, 0.000000, 0.008242) 34 O ( 0.000000, 0.000000, 0.003340) 35 O ( 0.000000, 0.000000, 0.001145) 36 O ( 0.000000, 0.000000, 0.001417) 37 O ( 0.000000, 0.000000, -0.044504) 38 O ( 0.000000, 0.000000, -0.035091) 39 O ( 0.000000, 0.000000, -0.001771) 40 O ( 0.000000, 0.000000, -0.002359) 41 O ( 0.000000, 0.000000, 0.001420) 42 O ( 0.000000, 0.000000, -0.025519) 43 O ( 0.000000, 0.000000, -0.023317) 44 O ( 0.000000, 0.000000, -0.011520) 45 O ( 0.000000, 0.000000, 0.162615) 46 O ( 0.000000, 0.000000, -0.036409) 47 Ru ( 0.000000, 0.000000, -0.203970) 48 Ru ( 0.000000, 0.000000, 0.715537) 49 Ru ( 0.000000, 0.000000, 0.010424) 50 Ru ( 0.000000, 0.000000, 0.058128) 51 Ru ( 0.000000, 0.000000, -0.032956) 52 Ru ( 0.000000, 0.000000, 0.194797) 53 Ru ( 0.000000, 0.000000, -0.050231) 54 Ru ( 0.000000, 0.000000, 0.685065) 55 Ru ( 0.000000, 0.000000, -0.398193) 56 Ru ( 0.000000, 0.000000, 0.523175) 57 Ru ( 0.000000, 0.000000, -0.099604) 58 Ru ( 0.000000, 0.000000, 0.050307) 59 Ru ( 0.000000, 0.000000, -0.137991) 60 Ru ( 0.000000, 0.000000, 0.210680) 61 Ru ( 0.000000, 0.000000, -0.054954) 62 Ru ( 0.000000, 0.000000, -0.096161) 63 Ru ( 0.000000, 0.000000, -0.765566) 64 Ru ( 0.000000, 0.000000, 0.011130) 65 Ru ( 0.000000, 0.000000, 0.025404) 66 Ru ( 0.000000, 0.000000, 0.021958) 67 Ru ( 0.000000, 0.000000, -0.020387) 68 O ( 0.000000, 0.000000, 0.009587) 69 O ( 0.000000, 0.000000, 0.004057) 70 O ( 0.000000, 0.000000, 0.007032) 71 Ni ( 0.000000, 0.000000, -0.447921) 72 Ni ( 0.000000, 0.000000, -0.472422) 73 Ni ( 0.000000, 0.000000, -0.748326) 74 H ( 0.000000, 0.000000, 0.000530) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +390.267727 Potential: -546.412574 External: +0.000000 XC: -392.115184 Entropy (-ST): -0.345836 Local: +24.554618 -------------------------- Free energy: -524.051248 Extrapolated: -523.878330 Dipole-layer corrected work functions: 5.661445, 6.482104 eV Spin contamination: 3.567685 electrons Fermi level: -6.07177 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.18348 0.30109 -6.16620 0.28953 0 341 -6.15917 0.28389 -6.14826 0.27399 0 342 -6.07583 0.17342 -6.05838 0.14447 0 343 -5.99297 0.05712 -6.01208 0.07752 1 340 -6.16665 0.28987 -6.20025 0.30962 1 341 -6.06477 0.15501 -6.15487 0.28017 1 342 -6.02936 0.09992 -6.10693 0.22296 1 343 -5.98824 0.05278 -6.06284 0.15181 No gap Forces in eV/Ang: 0 O -0.00039 0.03849 -0.40219 1 O -0.00119 0.00032 0.56538 2 O -0.45781 0.00502 -0.67429 3 O 0.45618 0.00494 -0.67313 4 O 0.00035 -0.01092 0.00939 5 O 0.00439 0.08993 0.39592 6 O 0.06378 0.00562 -0.04763 7 O -0.06748 0.00738 -0.05010 8 O 0.00236 -0.00003 -0.00279 9 O 0.00022 0.00433 0.00555 10 O 0.00524 -0.00080 0.00987 11 O -0.00425 -0.00077 0.00915 12 O 0.00339 0.03136 0.00614 13 O -0.02195 -0.00138 -0.00161 14 O -0.00086 -0.01976 -0.37704 15 O 0.00063 -0.02273 0.38979 16 O -0.40262 -0.01488 -0.67344 17 O 0.40296 -0.01609 -0.67347 18 O -0.00027 -0.00543 -0.01778 19 O -0.00283 -0.06658 0.42923 20 O 0.02708 -0.01633 -0.06619 21 O -0.02903 -0.01880 -0.06887 22 O 0.00050 0.01617 -0.02248 23 O -0.00278 -0.00718 -0.01155 24 O 0.00515 -0.00123 0.00392 25 O -0.00389 -0.00030 0.00361 26 O 0.09224 -0.03084 0.08427 27 O -0.00173 -0.01300 0.00596 28 O 0.00145 -0.00494 0.00672 29 O 0.00012 -0.01547 -0.39061 30 O 0.00030 0.02043 0.53347 31 O -0.56101 0.00906 -0.67296 32 O 0.56284 0.00912 -0.67413 33 O 0.00052 0.02459 0.02555 34 O -0.00194 -0.00388 0.51944 35 O -0.01610 0.01199 -0.00945 36 O 0.01659 0.01261 -0.00726 37 O 0.00220 0.01936 -0.00934 38 O 0.00121 0.01194 0.01663 39 O 0.00486 -0.00923 0.00499 40 O -0.00575 -0.00982 0.00498 41 O 0.00140 0.00778 -0.00386 42 O 0.00332 0.00265 0.00562 43 O -0.00321 0.00898 0.00853 44 O 0.00125 -0.04916 1.31018 45 O -0.00057 -0.08031 1.45572 46 O 0.00074 0.12462 1.36174 47 Ru 0.00014 -0.00995 1.71239 48 Ru 0.00166 -0.13479 -2.35616 49 Ru 0.00425 0.06016 0.36014 50 Ru 0.00375 0.06634 -0.28037 51 Ru 0.00056 0.01010 0.01840 52 Ru -0.00235 0.02476 0.02842 53 Ru -0.00059 0.01444 0.00907 54 Ru 0.00012 -0.00430 0.00109 55 Ru -0.00054 0.02239 1.69859 56 Ru -0.00151 0.18853 -2.22766 57 Ru -0.00326 0.05066 0.26852 58 Ru 0.00738 0.04095 -0.24616 59 Ru 0.00260 0.00061 0.01856 60 Ru -0.00147 0.00056 -0.02042 61 Ru 0.00480 -0.00657 -0.01646 62 Ru 0.00116 -0.01209 1.71729 63 Ru -0.00203 -0.05202 -2.50709 64 Ru -0.00118 -0.10776 0.37949 65 Ru -0.00643 -0.12207 -0.29013 66 Ru -0.00190 -0.00289 0.00859 67 Ru 0.00042 -0.03510 -0.03283 68 O 0.00138 -0.00029 0.02446 69 O 0.00047 0.00652 -0.00456 70 O 0.02422 -0.00414 -0.00327 71 Ni 0.00129 -0.00716 -0.00677 72 Ni -0.00203 -0.00516 -0.00236 73 Ni -0.00024 0.00427 0.00342 74 H -0.07729 -0.01289 -0.04719 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O H O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.197593 0.006582 16.408347 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.002087 -0.008542 19.587280 ( 0.0000, 0.0000, 0.0000) 9 O 3.198013 -0.000233 18.883040 ( 0.0000, 0.0000, 0.0000) 10 O 1.244642 1.558393 17.664070 ( 0.0000, 0.0000, 0.0000) 11 O 5.149243 1.558173 17.666047 ( 0.0000, 0.0000, 0.0000) 12 O 0.000524 0.072495 22.040774 ( 0.0000, 0.0000, 0.0000) 13 O 4.429851 1.545961 20.914937 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.197157 3.114913 16.395408 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.000402 3.077561 19.648919 ( 0.0000, 0.0000, 0.0000) 23 O 3.200760 3.084642 19.033579 ( 0.0000, 0.0000, 0.0000) 24 O 1.241176 4.643333 17.673196 ( 0.0000, 0.0000, 0.0000) 25 O 5.153416 4.643557 17.673331 ( 0.0000, 0.0000, 0.0000) 26 O -0.063883 3.160641 22.151864 ( 0.0000, 0.0000, 0.0000) 27 O 4.398870 4.784160 20.900916 ( 0.0000, 0.0000, 0.0000) 28 O 2.002241 4.788125 20.898469 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.197035 6.209223 16.405852 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.000538 6.233824 19.567581 ( 0.0000, 0.0000, 0.0000) 38 O 3.198438 6.220948 18.786788 ( 0.0000, 0.0000, 0.0000) 39 O 1.242046 7.774436 17.644114 ( 0.0000, 0.0000, 0.0000) 40 O 5.153746 7.773793 17.640417 ( 0.0000, 0.0000, 0.0000) 41 O 0.009150 6.277307 21.979524 ( 0.0000, 0.0000, 0.0000) 42 O 4.403803 7.827150 20.909141 ( 0.0000, 0.0000, 0.0000) 43 O 2.003245 7.824702 20.905578 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000341 -0.001777 17.665009 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196583 1.566556 17.706925 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200516 -0.000597 21.242962 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002919 1.486807 20.891581 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000832 3.106206 17.694595 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197314 4.626360 17.683437 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206623 3.287177 21.070150 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000255 6.203352 17.688951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197033 7.794634 17.666089 ( 0.0000, 0.0000, 0.0000) 68 O 3.151994 3.056418 22.746954 ( 0.0000, 0.0000, 0.0000) 69 O 3.192946 0.061530 22.917389 ( 0.0000, 0.0000, 0.0000) 70 O 1.968998 1.541399 20.909197 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006833 7.772539 20.837392 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007628 4.754446 20.842441 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.204018 6.313978 20.744741 ( 0.0000, 0.0000, 1.1000) 74 H 0.653519 3.193958 22.813923 ( 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 32.915047 164 0.2007 Lengths: 6.395400 9.326144 32.915047 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1983 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:06:28 -3.45 +inf -525.008453 3 1 -0.7385 iter: 2 07:07:16 -2.34 -2.08 -537.965735 3 1 -1.5369 iter: 3 07:08:04 -2.46 -1.51 -524.250867 4 1 -0.9765 iter: 4 07:08:52 -3.34 -2.35 -523.910396 3 1 -0.7703 iter: 5 07:09:40 -3.87 -2.69 -523.855601 3 1 -0.5726 iter: 6 07:10:28 -3.85 -2.91 -523.862237 3 1 -0.5949 iter: 7 07:11:16 -4.18 -2.80 -523.838910 3 1 -0.5721 iter: 8 07:12:04 -4.57 -2.97 -523.835178 3 1 -0.4876 iter: 9 07:12:52 -4.29 -3.09 -523.848220 3 1 -0.3410 iter: 10 07:13:40 -4.18 -3.06 -523.842474 3 1 -0.1901 iter: 11 07:14:28 -4.83 -3.24 -523.845026 3 1 -0.3268 iter: 12 07:15:16 -5.03 -3.10 -523.844908 3 1 -0.3179 iter: 13 07:16:04 -4.61 -3.13 -523.848436 2 1 -0.2122 iter: 14 07:16:53 -4.66 -3.19 -523.864260 3 1 -0.1812 iter: 15 07:17:41 -4.45 -2.95 -523.853487 3 1 -0.1772 iter: 16 07:18:29 -4.46 -3.10 -523.874398 2 1 -0.1532 iter: 17 07:19:17 -4.97 -2.86 -523.849919 2 1 -0.1112 iter: 18 07:20:05 -4.81 -3.20 -523.850252 2 1 -0.0078 iter: 19 07:20:54 -5.35 -3.24 -523.848478 2 1 -0.0176 iter: 20 07:21:42 -5.17 -3.33 -523.853022 2 1 +0.1148 iter: 21 07:22:30 -4.89 -3.22 -523.860334 2 1 +0.3089 iter: 22 07:23:18 -4.31 -3.22 -523.844782 2 1 -0.3617 iter: 23 07:24:06 -4.86 -3.27 -523.844774 2 1 -0.4121 iter: 24 07:24:54 -5.10 -3.33 -523.856147 3 1 -0.4277 iter: 25 07:25:42 -5.03 -3.05 -523.866446 2 1 -0.4379 iter: 26 07:26:30 -4.98 -2.92 -523.849560 2 1 -0.4165 iter: 27 07:27:18 -4.50 -3.10 -523.851329 3 1 -0.3720 iter: 28 07:28:06 -4.50 -2.99 -523.843743 2 1 -0.5070 iter: 29 07:28:54 -4.44 -3.26 -523.876569 3 1 -0.4721 iter: 30 07:29:42 -5.13 -2.82 -523.880202 2 1 -0.5363 iter: 31 07:30:31 -4.44 -2.80 -523.901621 3 1 -0.1923 iter: 32 07:31:19 -3.70 -2.76 -523.905661 3 1 -0.7919 iter: 33 07:32:07 -3.94 -2.73 -523.845179 2 1 -0.2456 iter: 34 07:32:55 -3.96 -3.24 -523.865836 2 1 +0.2565 iter: 35 07:33:44 -4.01 -3.07 -523.882664 2 1 +0.5719 iter: 36 07:34:31 -4.17 -3.10 -523.847290 2 1 -0.1265 iter: 37 07:35:19 -4.10 -3.14 -523.838354 3 1 -0.4862 iter: 38 07:36:07 -4.53 -3.12 -523.858984 2 1 -0.5223 iter: 39 07:36:56 -4.73 -2.98 -523.842898 2 1 -0.4034 iter: 40 07:37:43 -4.57 -3.08 -523.918016 3 1 -0.3631 iter: 41 07:38:31 -5.11 -2.66 -523.879139 3 1 -0.3232 iter: 42 07:39:19 -5.13 -2.78 -523.863814 2 1 -0.1977 iter: 43 07:40:07 -4.64 -2.87 -523.868240 2 1 +0.1612 iter: 44 07:40:56 -4.52 -2.99 -523.850340 2 1 -0.0479 iter: 45 07:41:44 -4.96 -3.05 -523.854676 2 1 +0.0011 iter: 46 07:42:32 -4.94 -3.03 -523.873634 2 1 +0.0266 iter: 47 07:43:20 -4.30 -2.92 -523.848856 2 1 +0.2557 iter: 48 07:44:08 -4.49 -3.16 -523.860109 3 1 +0.3133 iter: 49 07:44:57 -4.73 -3.04 -523.840748 2 1 +0.2035 iter: 50 07:45:45 -4.56 -3.21 -523.846668 2 1 +0.1172 iter: 51 07:46:33 -4.57 -3.02 -523.858682 2 1 +0.1487 iter: 52 07:47:21 -4.53 -2.94 -523.834145 3 1 +0.3297 iter: 53 07:48:10 -4.86 -3.42 -523.838117 2 1 +0.3848 iter: 54 07:48:57 -3.82 -3.54 -523.888926 2 1 +0.7849 iter: 55 07:49:46 -3.27 -3.27 -523.832950 3 1 -0.1907 iter: 56 07:50:34 -3.10 -3.19 -523.914634 3 1 +0.9306 iter: 57 07:51:22 -2.91 -3.15 -523.887649 3 1 -0.5464 iter: 58 07:52:10 -3.17 -2.93 -523.998350 3 1 -0.6477 iter: 59 07:52:59 -3.41 -2.60 -523.987512 3 1 -0.6298 iter: 60 07:53:47 -3.43 -2.67 -524.041358 3 1 -0.7857 iter: 61 07:54:35 -3.42 -2.64 -524.007013 2 1 -0.8068 iter: 62 07:55:23 -3.74 -2.67 -523.966238 3 1 -0.7275 iter: 63 07:56:11 -3.80 -2.71 -523.916286 2 1 -0.6568 iter: 64 07:57:00 -4.34 -2.91 -523.911680 2 1 -0.6368 iter: 65 07:57:48 -3.96 -2.94 -523.913793 3 1 -0.5722 iter: 66 07:58:36 -4.36 -2.90 -523.898067 2 1 -0.5777 iter: 67 07:59:24 -4.29 -3.02 -523.890473 2 1 -0.5672 iter: 68 08:00:12 -4.26 -3.14 -523.887474 2 1 -0.5616 iter: 69 08:01:00 -4.45 -3.15 -523.886787 2 1 -0.5306 iter: 70 08:01:49 -4.20 -3.13 -523.923068 3 1 -0.4644 iter: 71 08:02:37 -4.29 -2.80 -523.881167 3 1 -0.5011 iter: 72 08:03:25 -4.76 -3.30 -523.878721 2 1 -0.4783 iter: 73 08:04:14 -4.87 -3.45 -523.877551 2 1 -0.4137 iter: 74 08:05:02 -5.17 -3.48 -523.877820 2 1 -0.4534 iter: 75 08:05:50 -5.17 -3.46 -523.878684 2 1 -0.3579 iter: 76 08:06:38 -5.24 -3.41 -523.877499 2 1 -0.4588 iter: 77 08:07:26 -5.34 -3.51 -523.877489 2 1 -0.5148 iter: 78 08:08:14 -5.31 -3.66 -523.878337 2 1 -0.5934 iter: 79 08:09:03 -5.48 -3.69 -523.876891 2 1 -0.5164 iter: 80 08:09:51 -5.76 -3.62 -523.876940 2 1 -0.5649 iter: 81 08:10:39 -6.13 -3.83 -523.876840 2 1 -0.5594 iter: 82 08:11:27 -6.03 -3.71 -523.876275 2 1 -0.5353 iter: 83 08:12:15 -5.89 -3.83 -523.876445 2 1 -0.5582 iter: 84 08:13:04 -5.48 -3.85 -523.876444 2 1 -0.5509 iter: 85 08:13:53 -5.91 -3.71 -523.876921 2 1 -0.5376 iter: 86 08:14:41 -5.83 -3.63 -523.876042 2 1 -0.4922 iter: 87 08:15:29 -5.71 -3.78 -523.876584 2 1 -0.5015 iter: 88 08:16:17 -5.83 -3.53 -523.875410 2 1 -0.4727 iter: 89 08:17:06 -5.71 -3.76 -523.875007 2 1 -0.4334 iter: 90 08:17:54 -5.60 -3.78 -523.876021 2 1 -0.3976 iter: 91 08:18:42 -6.03 -3.55 -523.877011 2 1 -0.4277 iter: 92 08:19:30 -5.63 -3.45 -523.874932 2 1 -0.4205 iter: 93 08:20:18 -5.62 -3.72 -523.874937 2 1 -0.4072 iter: 94 08:21:06 -6.60 -3.59 -523.874880 2 1 -0.4101 iter: 95 08:21:54 -5.30 -3.62 -523.875023 2 1 -0.3337 iter: 96 08:22:42 -5.04 -3.49 -523.875217 2 1 -0.4518 iter: 97 08:23:30 -5.06 -3.74 -523.875972 2 1 -0.4927 iter: 98 08:24:19 -5.30 -3.60 -523.875029 2 1 -0.3829 iter: 99 08:25:07 -5.52 -3.63 -523.876369 2 1 -0.4576 iter: 100 08:25:55 -6.08 -3.54 -523.875290 2 1 -0.4502 iter: 101 08:26:43 -6.00 -3.70 -523.874975 2 1 -0.4417 iter: 102 08:27:31 -5.86 -3.69 -523.874864 2 1 -0.4392 iter: 103 08:28:19 -5.67 -3.70 -523.874794 2 1 -0.4329 iter: 104 08:29:07 -6.27 -3.65 -523.875114 2 1 -0.4354 iter: 105 08:29:55 -6.37 -3.60 -523.874724 2 1 -0.4169 iter: 106 08:30:43 -6.10 -3.64 -523.874568 2 1 -0.4349 iter: 107 08:31:31 -5.89 -3.71 -523.874756 2 1 -0.4377 iter: 108 08:32:20 -6.01 -3.50 -523.874176 2 1 -0.4453 iter: 109 08:33:08 -5.92 -3.75 -523.873924 2 1 -0.4739 iter: 110 08:33:56 -5.90 -3.76 -523.873837 2 1 -0.4872 iter: 111 08:34:45 -6.01 -3.82 -523.873609 2 1 -0.4922 iter: 112 08:35:33 -6.07 -3.83 -523.874501 2 1 -0.5330 iter: 113 08:36:21 -6.30 -3.80 -523.874196 2 1 -0.5344 iter: 114 08:37:09 -6.45 -3.86 -523.874634 2 1 -0.5613 iter: 115 08:37:58 -6.18 -3.95 -523.874863 2 1 -0.5793 iter: 116 08:38:45 -5.81 -3.98 -523.875974 2 1 -0.6447 iter: 117 08:39:33 -5.86 -4.00 -523.877048 2 1 -0.6772 iter: 118 08:40:21 -6.48 -3.85 -523.876405 2 1 -0.6666 iter: 119 08:41:09 -6.48 -3.94 -523.877004 2 1 -0.6918 iter: 120 08:41:58 -6.32 -3.93 -523.875784 2 1 -0.6449 iter: 121 08:42:46 -5.88 -3.92 -523.875536 2 1 -0.6054 iter: 122 08:43:34 -6.01 -3.70 -523.875664 2 1 -0.6437 iter: 123 08:44:23 -6.60 -3.95 -523.875849 2 1 -0.6496 iter: 124 08:45:11 -6.56 -4.08 -523.876104 2 1 -0.6614 Converged after 124 iterations. Dipole moment: (-57.177821, -58.276454, -0.271857) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.639172) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013489) 1 O ( 0.000000, 0.000000, 0.006269) 2 O ( 0.000000, 0.000000, -0.016805) 3 O ( 0.000000, 0.000000, -0.016959) 4 O ( 0.000000, 0.000000, 0.006151) 5 O ( 0.000000, 0.000000, 0.002309) 6 O ( 0.000000, 0.000000, -0.001671) 7 O ( 0.000000, 0.000000, -0.001639) 8 O ( 0.000000, 0.000000, 0.014239) 9 O ( 0.000000, 0.000000, 0.008959) 10 O ( 0.000000, 0.000000, -0.002877) 11 O ( 0.000000, 0.000000, -0.003075) 12 O ( 0.000000, 0.000000, 0.172712) 13 O ( 0.000000, 0.000000, 0.005379) 14 O ( 0.000000, 0.000000, -0.008760) 15 O ( 0.000000, 0.000000, -0.000489) 16 O ( 0.000000, 0.000000, -0.019272) 17 O ( 0.000000, 0.000000, -0.019177) 18 O ( 0.000000, 0.000000, 0.023398) 19 O ( 0.000000, 0.000000, 0.015560) 20 O ( 0.000000, 0.000000, -0.001043) 21 O ( 0.000000, 0.000000, -0.000953) 22 O ( 0.000000, 0.000000, -0.038442) 23 O ( 0.000000, 0.000000, 0.009125) 24 O ( 0.000000, 0.000000, -0.001022) 25 O ( 0.000000, 0.000000, -0.000704) 26 O ( 0.000000, 0.000000, -0.002458) 27 O ( 0.000000, 0.000000, -0.021096) 28 O ( 0.000000, 0.000000, -0.021818) 29 O ( 0.000000, 0.000000, -0.012980) 30 O ( 0.000000, 0.000000, 0.007405) 31 O ( 0.000000, 0.000000, -0.009466) 32 O ( 0.000000, 0.000000, -0.009376) 33 O ( 0.000000, 0.000000, 0.007879) 34 O ( 0.000000, 0.000000, 0.002360) 35 O ( 0.000000, 0.000000, 0.001011) 36 O ( 0.000000, 0.000000, 0.001271) 37 O ( 0.000000, 0.000000, -0.042132) 38 O ( 0.000000, 0.000000, -0.035027) 39 O ( 0.000000, 0.000000, -0.001947) 40 O ( 0.000000, 0.000000, -0.002480) 41 O ( 0.000000, 0.000000, -0.010405) 42 O ( 0.000000, 0.000000, -0.025363) 43 O ( 0.000000, 0.000000, -0.023135) 44 O ( 0.000000, 0.000000, -0.010312) 45 O ( 0.000000, 0.000000, 0.169930) 46 O ( 0.000000, 0.000000, -0.009925) 47 Ru ( 0.000000, 0.000000, -0.078730) 48 Ru ( 0.000000, 0.000000, 0.663544) 49 Ru ( 0.000000, 0.000000, 0.008319) 50 Ru ( 0.000000, 0.000000, 0.055003) 51 Ru ( 0.000000, 0.000000, -0.032607) 52 Ru ( 0.000000, 0.000000, 0.201891) 53 Ru ( 0.000000, 0.000000, -0.049192) 54 Ru ( 0.000000, 0.000000, 0.691820) 55 Ru ( 0.000000, 0.000000, -0.430249) 56 Ru ( 0.000000, 0.000000, 0.654550) 57 Ru ( 0.000000, 0.000000, -0.116035) 58 Ru ( 0.000000, 0.000000, 0.054688) 59 Ru ( 0.000000, 0.000000, -0.132768) 60 Ru ( 0.000000, 0.000000, 0.209873) 61 Ru ( 0.000000, 0.000000, -0.054799) 62 Ru ( 0.000000, 0.000000, -0.139119) 63 Ru ( 0.000000, 0.000000, -0.695121) 64 Ru ( 0.000000, 0.000000, 0.003041) 65 Ru ( 0.000000, 0.000000, 0.023408) 66 Ru ( 0.000000, 0.000000, 0.033964) 67 Ru ( 0.000000, 0.000000, -0.022572) 68 O ( 0.000000, 0.000000, 0.009515) 69 O ( 0.000000, 0.000000, 0.004401) 70 O ( 0.000000, 0.000000, 0.007117) 71 Ni ( 0.000000, 0.000000, -0.455087) 72 Ni ( 0.000000, 0.000000, -0.479716) 73 Ni ( 0.000000, 0.000000, -0.747368) 74 H ( 0.000000, 0.000000, 0.000543) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +390.643536 Potential: -546.745916 External: +0.000000 XC: -392.151103 Entropy (-ST): -0.353218 Local: +24.553989 -------------------------- Free energy: -524.052713 Extrapolated: -523.876104 Dipole-layer corrected work functions: 5.659808, 6.484597 eV Spin contamination: 3.676885 electrons Fermi level: -6.07220 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.17471 0.29532 -6.16270 0.28645 0 341 -6.16524 0.28846 -6.13907 0.26402 0 342 -6.08410 0.18641 -6.05843 0.14386 0 343 -5.99639 0.06000 -6.00819 0.07250 1 340 -6.16644 0.28939 -6.19579 0.30738 1 341 -6.06912 0.16153 -6.14745 0.27277 1 342 -6.03892 0.11316 -6.09888 0.21010 1 343 -6.00204 0.06576 -6.05954 0.14568 No gap Forces in eV/Ang: 0 O -0.00037 0.04523 -0.40967 1 O -0.00127 -0.07537 0.51375 2 O -0.42377 0.01485 -0.66871 3 O 0.42235 0.01471 -0.66759 4 O -0.00005 -0.00793 0.01753 5 O 0.00424 0.09008 0.39886 6 O 0.06629 0.00543 -0.04130 7 O -0.07005 0.00700 -0.04372 8 O 0.00143 -0.01062 0.00049 9 O -0.00015 0.00508 -0.00348 10 O 0.00384 0.00040 0.01150 11 O -0.00292 0.00070 0.01088 12 O 0.00324 0.03876 0.01911 13 O -0.00932 0.00272 -0.00192 14 O -0.00119 -0.01938 -0.36919 15 O 0.00063 -0.01830 0.45470 16 O -0.41878 -0.01722 -0.66994 17 O 0.41902 -0.01833 -0.67021 18 O -0.00021 -0.00832 -0.01750 19 O -0.00264 -0.06558 0.42800 20 O 0.03363 -0.01549 -0.05903 21 O -0.03558 -0.01787 -0.06164 22 O -0.00012 0.01795 -0.01335 23 O -0.00204 -0.00607 -0.00599 24 O 0.00535 -0.00131 0.00415 25 O -0.00441 -0.00097 0.00387 26 O 0.02520 -0.02968 0.01940 27 O -0.01372 -0.01756 -0.00580 28 O 0.01570 -0.01109 -0.00510 29 O 0.00027 -0.02338 -0.39232 30 O 0.00023 0.09399 0.55139 31 O -0.59099 -0.00032 -0.67349 32 O 0.59266 -0.00036 -0.67494 33 O 0.00057 0.01943 0.01287 34 O -0.00188 -0.00496 0.51603 35 O -0.02279 0.01266 -0.01279 36 O 0.02324 0.01311 -0.01061 37 O 0.00258 0.01787 -0.03293 38 O 0.00138 0.00983 0.01896 39 O 0.00275 -0.00545 0.00329 40 O -0.00330 -0.00638 0.00358 41 O -0.00022 0.00502 0.00915 42 O -0.01092 0.00793 -0.00567 43 O 0.01057 0.01401 -0.00295 44 O 0.00153 -0.09380 1.33681 45 O -0.00036 -0.01682 1.44382 46 O 0.00103 0.10401 1.32330 47 Ru 0.00022 0.00636 1.72716 48 Ru 0.00141 -0.15647 -2.32157 49 Ru 0.00433 0.04217 0.35071 50 Ru 0.00370 0.05813 -0.27441 51 Ru 0.00051 0.00076 0.01224 52 Ru -0.00126 0.01449 0.02325 53 Ru -0.00057 0.00883 0.00979 54 Ru 0.00108 -0.00406 0.01131 55 Ru -0.00057 -0.00480 1.68321 56 Ru -0.00140 0.19251 -2.29672 57 Ru -0.00320 0.05940 0.26925 58 Ru 0.00718 0.03992 -0.24550 59 Ru 0.00133 0.00562 0.01448 60 Ru -0.00083 0.00345 -0.01025 61 Ru 0.00192 -0.00434 -0.00428 62 Ru 0.00104 -0.00176 1.72361 63 Ru -0.00199 -0.02492 -2.43097 64 Ru -0.00126 -0.09941 0.39154 65 Ru -0.00643 -0.11343 -0.28363 66 Ru -0.00181 -0.00398 0.00951 67 Ru 0.00033 -0.01949 -0.01266 68 O 0.00250 -0.00079 0.01303 69 O 0.00070 0.00935 -0.00680 70 O 0.01173 -0.00137 -0.00254 71 Ni 0.00118 -0.00213 -0.00239 72 Ni -0.00074 -0.00222 -0.00142 73 Ni -0.00055 0.00274 -0.01212 74 H -0.01705 -0.01191 0.00507 Writing to Ni-ABC2-OH3-re-re-re-re-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 17.210 17.210 0.1% | Symmetrize density: 0.000 0.000 0.0% | Forces: 40.563 40.563 0.2% | Hamiltonian: 1.952 0.001 0.0% | Atomic: 0.233 0.002 0.0% | XC Correction: 0.231 0.231 0.0% | Calculate atomic Hamiltonians: 0.023 0.023 0.0% | Communicate: 0.906 0.906 0.0% | Hartree integrate/restrict: 0.010 0.010 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.327 0.145 0.0% | Communicate bwd 0: 0.028 0.028 0.0% | Communicate bwd 1: 0.028 0.028 0.0% | Communicate fwd 0: 0.026 0.026 0.0% | Communicate fwd 1: 0.033 0.033 0.0% | fft: 0.042 0.042 0.0% | fft2: 0.026 0.026 0.0% | XC 3D grid: 0.451 0.451 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 9.690 0.669 0.0% | LCAO eigensolver: 1.949 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.292 1.292 0.0% | Orbital Layouts: 0.648 0.648 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 6.255 6.255 0.0% | Set positions (LCAO WFS): 0.819 0.625 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.091 0.091 0.0% | mktci: 0.100 0.100 0.0% | Redistribute: 0.001 0.001 0.0% | SCF-cycle: 23549.978 2117.621 8.9% |---| Davidson: 21049.522 3242.004 13.7% |----| Apply hamiltonian: 363.085 363.085 1.5% || Subspace diag: 3362.281 0.170 0.0% | calc_h_matrix: 1137.150 805.995 3.4% || Apply hamiltonian: 331.155 331.155 1.4% || diagonalize: 150.499 150.499 0.6% | rotate_psi: 2074.461 2074.461 8.7% |--| calc. matrices: 8328.166 5747.620 24.2% |---------| Apply hamiltonian: 2580.546 2580.546 10.9% |---| diagonalize: 1668.723 1668.723 7.0% |--| rotate_psi: 4085.264 4085.264 17.2% |------| Density: 55.760 0.011 0.0% | Atomic density matrices: 13.231 13.231 0.1% | Mix: 2.497 2.497 0.0% | Multipole moments: 0.137 0.137 0.0% | Pseudo density: 39.884 39.875 0.2% | Symmetrize density: 0.010 0.010 0.0% | Hamiltonian: 311.250 0.170 0.0% | Atomic: 37.556 0.288 0.0% | XC Correction: 37.269 37.269 0.2% | Calculate atomic Hamiltonians: 3.306 3.306 0.0% | Communicate: 145.545 145.545 0.6% | Hartree integrate/restrict: 1.536 1.536 0.0% | Poisson: 51.325 22.860 0.1% | Communicate bwd 0: 4.422 4.422 0.0% | Communicate bwd 1: 4.604 4.604 0.0% | Communicate fwd 0: 4.045 4.045 0.0% | Communicate fwd 1: 4.870 4.870 0.0% | fft: 6.430 6.430 0.0% | fft2: 4.094 4.094 0.0% | XC 3D grid: 71.614 71.614 0.3% | vbar: 0.199 0.199 0.0% | Orthonormalize: 15.826 0.002 0.0% | calc_s_matrix: 2.419 2.419 0.0% | inverse-cholesky: 6.944 6.944 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 6.461 6.461 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 115.689 115.689 0.5% | ------------------------------------------------------------------- Total: 23735.086 100.0% Memory usage: 636.96 MiB Date: Thu Nov 17 08:45:26 2022