___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Mon Jun 27 08:41:41 2022 Arch: x86_64 Pid: 2510 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 Reference energy: -2734747.250428 Spin-polarized calculation. Magnetic moment: 11.200000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.91 MiB Calculator: 236.91 MiB Density: 6.62 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: 228.47 MiB Arrays psit_nG: 149.41 MiB Eigensolver: 77.96 MiB Projections: 0.53 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: 1351 Number of bands in calculation: 425 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 425 bands from LCAO basis set O ONi O O O Ru Ni O O O O RuO Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196411 0.037307 20.133795 ( 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 -0.001242 0.025746 23.343985 ( 0.0000, 0.0000, 0.0000) 9 O 3.195261 0.081657 22.685910 ( 0.0000, 0.0000, 0.0000) 10 O 1.242740 1.558695 21.403112 ( 0.0000, 0.0000, 0.0000) 11 O 5.148122 1.559348 21.402690 ( 0.0000, 0.0000, 0.0000) 12 O -0.001626 0.104242 25.830014 ( 0.0000, 0.0000, 0.0000) 13 O 4.431716 1.558688 24.598285 ( 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 3.196213 3.073481 20.134074 ( 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 -0.001485 3.091444 23.343244 ( 0.0000, 0.0000, 0.0000) 23 O 3.195675 3.031811 22.686889 ( 0.0000, 0.0000, 0.0000) 24 O 1.232289 4.667728 21.381049 ( 0.0000, 0.0000, 0.0000) 25 O 5.160868 4.668159 21.381466 ( 0.0000, 0.0000, 0.0000) 26 O -0.007647 3.015077 25.827143 ( 0.0000, 0.0000, 0.0000) 27 O 4.430366 4.650903 24.505796 ( 0.0000, 0.0000, 0.0000) 28 O 1.962926 4.649908 24.506928 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197259 6.218196 20.087088 ( 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 0.000115 6.219362 23.280621 ( 0.0000, 0.0000, 0.0000) 38 O 3.197171 6.219909 22.696391 ( 0.0000, 0.0000, 0.0000) 39 O 1.232009 7.773168 21.380338 ( 0.0000, 0.0000, 0.0000) 40 O 5.160907 7.772999 21.380555 ( 0.0000, 0.0000, 0.0000) 41 O -0.000986 6.219263 25.675415 ( 0.0000, 0.0000, 0.0000) 42 O 4.430257 7.793276 24.507316 ( 0.0000, 0.0000, 0.0000) 43 O 1.962764 7.794197 24.507059 ( 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 -0.001697 -0.017324 21.441264 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195734 1.555860 21.415072 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196625 -0.027427 24.758760 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001401 1.557677 24.750496 ( 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 -0.001548 3.133408 21.440751 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196820 3.152956 24.752665 ( 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 -0.001045 6.220545 21.454285 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196510 6.225874 24.655783 ( 0.0000, 0.0000, 0.0000) 67 O 3.198497 3.093158 26.441029 ( 0.0000, 0.0000, 0.0000) 68 O 3.197253 0.015772 26.447628 ( 0.0000, 0.0000, 0.0000) 69 O 1.961549 1.559718 24.599668 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.001335 7.756710 24.561954 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001309 4.682562 24.560940 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.196483 7.767134 21.405257 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196612 4.671676 21.405185 ( 0.0000, 0.0000, 2.8000) 74 O 3.196819 6.217397 26.350664 ( 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 08:43:47 +0.47 +inf -698.831823 3 1 +0.1259 iter: 2 08:44:47 +0.01 -1.08 -849.909440 36 1 -0.0139 iter: 3 08:45:48 +0.01 -0.99 -910.024684 35 1 +4.9706 iter: 4 08:46:48 -0.69 -0.83 -582.414198 35 1 +2.0746 iter: 5 08:47:49 -0.28 -1.21 -599.058162 4 1 +2.3181 iter: 6 08:48:50 -0.95 -1.28 -553.886872 3 1 +5.6324 iter: 7 08:49:50 -0.70 -1.35 -540.805464 36 1 +1.7300 iter: 8 08:50:50 -1.36 -1.39 -533.361685 31 1 +3.3691 iter: 9 08:51:50 -1.42 -1.41 -522.837350 36 1 +4.5243 iter: 10 08:52:51 -1.81 -1.52 -521.501106 4 1 +4.4126 iter: 11 08:53:51 -2.06 -1.54 -527.968683 4 1 +4.9106 iter: 12 08:54:51 -1.88 -1.47 -525.467952 3 1 +3.5227 iter: 13 08:55:51 -1.88 -1.52 -523.323492 36 1 +4.3414 iter: 14 08:56:51 -2.01 -1.60 -522.572618 3 1 +5.1877 iter: 15 08:57:52 -1.94 -1.65 -523.046424 34 1 +4.8500 iter: 16 08:58:52 -1.72 -1.61 -537.360677 3 1 +4.8305 iter: 17 08:59:53 -2.21 -1.43 -526.241361 3 1 +4.3454 iter: 18 09:00:53 -1.88 -1.62 -530.285852 36 1 +4.4648 iter: 19 09:01:53 -2.02 -1.56 -521.197453 4 1 +3.6854 iter: 20 09:02:53 -2.46 -1.90 -521.887607 4 1 +3.5836 iter: 21 09:03:54 -2.54 -1.87 -520.965942 36 1 +4.2435 iter: 22 09:04:54 -2.54 -1.90 -521.848091 3 1 +4.3902 iter: 23 09:05:55 -2.81 -1.90 -520.923849 3 1 +4.4819 iter: 24 09:06:56 -2.86 -2.02 -521.800282 3 1 +4.2409 iter: 25 09:07:56 -2.55 -2.02 -524.211661 3 1 +3.7749 iter: 26 09:08:56 -2.53 -1.75 -520.919382 3 1 +3.7399 iter: 27 09:09:56 -3.19 -2.30 -520.907412 3 1 +3.5615 iter: 28 09:10:56 -3.39 -2.35 -520.892626 3 1 +3.4585 iter: 29 09:11:56 -3.52 -2.39 -520.794887 3 1 +3.4525 iter: 30 09:12:56 -3.64 -2.61 -520.850565 3 1 +3.7692 iter: 31 09:13:57 -3.56 -2.62 -521.052243 3 1 +3.8923 iter: 32 09:14:57 -3.62 -2.40 -521.004338 3 1 +3.9939 iter: 33 09:15:57 -3.89 -2.44 -521.007148 3 1 +4.0377 iter: 34 09:16:57 -4.28 -2.45 -520.881462 3 1 +4.0655 iter: 35 09:17:57 -4.39 -2.59 -520.937148 2 1 +4.0450 iter: 36 09:18:57 -4.23 -2.50 -521.147034 3 1 +4.0494 iter: 37 09:19:57 -4.45 -2.36 -521.024971 3 1 +4.0775 iter: 38 09:20:57 -3.45 -2.41 -520.812271 2 1 +3.9567 iter: 39 09:21:58 -3.51 -2.61 -521.061583 3 1 +3.8576 iter: 40 09:22:59 -3.74 -2.40 -520.879969 3 1 +3.8904 iter: 41 09:23:59 -3.86 -2.65 -520.853309 3 1 +3.5585 iter: 42 09:25:00 -3.76 -2.59 -520.822288 3 1 +3.4784 iter: 43 09:26:00 -4.14 -2.96 -520.833367 2 1 +3.4684 iter: 44 09:27:00 -4.90 -2.90 -520.825188 2 1 +3.4412 iter: 45 09:28:00 -4.95 -2.96 -520.818270 3 1 +3.4081 iter: 46 09:29:00 -4.70 -2.93 -520.823299 3 1 +3.3362 iter: 47 09:30:00 -4.12 -2.86 -520.999321 3 1 +3.2251 iter: 48 09:31:00 -3.95 -2.40 -520.826315 3 1 +3.1725 iter: 49 09:32:00 -4.56 -3.01 -520.829427 3 1 +3.2004 iter: 50 09:33:01 -4.01 -2.97 -520.839435 3 1 +3.2353 iter: 51 09:34:03 -3.39 -2.76 -520.848409 3 1 +3.1236 iter: 52 09:35:05 -3.79 -3.14 -520.841782 3 1 +3.2276 iter: 53 09:36:07 -3.94 -3.25 -520.849160 2 1 +3.3252 iter: 54 09:37:15 -4.32 -3.09 -520.848641 2 1 +3.3883 iter: 55 09:38:18 -4.77 -3.09 -520.851738 3 1 +3.4192 iter: 56 09:39:20 -4.75 -3.13 -520.874359 3 1 +3.4445 iter: 57 09:40:22 -4.63 -3.02 -520.889399 2 1 +3.4730 iter: 58 09:41:24 -4.46 -3.06 -520.868813 3 1 +3.5249 iter: 59 09:42:26 -4.10 -2.93 -520.834832 3 1 +3.6033 iter: 60 09:43:27 -4.06 -3.02 -520.882349 3 1 +3.4829 iter: 61 09:44:29 -4.07 -2.96 -520.863768 3 1 +3.5346 iter: 62 09:45:30 -3.51 -2.74 -520.783564 3 1 +3.6256 iter: 63 09:46:32 -3.58 -2.86 -520.892454 3 1 +3.4920 iter: 64 09:47:34 -3.64 -2.70 -520.868777 2 1 +3.3242 iter: 65 09:48:35 -4.18 -2.99 -520.847496 3 1 +3.1522 iter: 66 09:49:37 -4.26 -2.99 -520.855273 3 1 +3.0205 iter: 67 09:50:39 -4.29 -3.39 -520.864060 2 1 +2.9532 iter: 68 09:51:40 -4.85 -3.65 -520.866887 3 1 +2.9336 iter: 69 09:52:42 -5.04 -3.52 -520.876005 2 1 +2.9879 iter: 70 09:53:44 -5.01 -3.30 -520.879340 2 1 +2.9918 iter: 71 09:54:46 -5.04 -3.33 -520.885177 2 1 +3.0238 iter: 72 09:55:48 -4.83 -3.28 -520.874087 3 1 +3.0581 iter: 73 09:56:49 -4.63 -3.35 -520.866963 3 1 +3.0696 iter: 74 09:57:51 -4.64 -3.22 -520.855885 2 1 +3.0261 iter: 75 09:58:52 -4.68 -3.02 -520.864660 3 1 +2.9469 iter: 76 09:59:54 -4.63 -3.51 -520.874534 3 1 +2.9263 iter: 77 10:00:55 -5.21 -3.42 -520.867227 3 1 +2.8951 iter: 78 10:01:58 -5.11 -3.62 -520.873583 2 1 +2.7912 iter: 79 10:02:59 -4.99 -3.78 -520.876719 3 1 +2.6911 iter: 80 10:04:01 -4.87 -3.63 -520.878698 2 1 +2.6254 iter: 81 10:05:02 -4.83 -3.68 -520.879086 2 1 +2.5847 iter: 82 10:06:04 -4.87 -3.61 -520.895117 2 1 +2.4387 iter: 83 10:07:06 -4.63 -3.41 -520.905298 2 1 +2.3391 iter: 84 10:08:07 -4.60 -3.30 -520.917365 3 1 +2.2380 iter: 85 10:09:09 -4.61 -3.24 -520.905286 2 1 +2.2233 iter: 86 10:10:11 -4.51 -3.30 -520.895652 2 1 +2.2586 iter: 87 10:11:12 -5.11 -3.37 -520.896096 2 1 +2.2641 iter: 88 10:12:15 -4.50 -3.41 -520.871399 3 1 +2.4413 iter: 89 10:13:17 -4.08 -3.40 -520.867528 3 1 +2.6130 iter: 90 10:14:19 -4.10 -3.59 -520.882509 3 1 +2.5890 iter: 91 10:15:20 -4.15 -3.80 -520.886002 2 1 +2.5379 iter: 92 10:16:22 -4.36 -4.11 -520.893111 2 1 +2.4261 iter: 93 10:17:23 -4.92 -3.68 -520.891291 2 1 +2.4050 iter: 94 10:18:26 -5.30 -3.62 -520.891704 2 1 +2.3846 iter: 95 10:19:27 -5.28 -3.59 -520.899156 2 1 +2.3100 iter: 96 10:20:29 -5.23 -3.59 -520.901906 2 1 +2.2589 iter: 97 10:21:31 -5.23 -3.48 -520.905469 2 1 +2.2119 iter: 98 10:22:32 -5.09 -3.42 -520.899017 2 1 +2.2271 iter: 99 10:23:34 -5.02 -3.46 -520.893173 2 1 +2.2724 iter: 100 10:24:36 -5.37 -3.55 -520.891154 2 1 +2.3050 iter: 101 10:25:38 -5.44 -3.58 -520.886538 2 1 +2.3647 iter: 102 10:26:39 -5.48 -3.74 -520.886651 2 1 +2.4000 iter: 103 10:27:41 -5.36 -3.85 -520.885927 2 1 +2.4576 iter: 104 10:28:43 -5.19 -3.92 -520.884703 2 1 +2.5176 iter: 105 10:29:44 -5.18 -3.87 -520.887679 2 1 +2.5406 iter: 106 10:30:47 -5.01 -3.81 -520.890932 2 1 +2.5315 iter: 107 10:31:48 -4.55 -3.81 -520.898043 2 1 +2.3993 iter: 108 10:32:51 -4.79 -3.64 -520.900925 2 1 +2.3396 iter: 109 10:33:52 -5.00 -3.86 -520.903988 3 1 +2.3036 iter: 110 10:34:54 -5.28 -3.81 -520.898906 2 1 +2.3156 iter: 111 10:35:55 -5.23 -3.85 -520.906395 2 1 +2.2382 iter: 112 10:36:57 -5.14 -3.55 -520.909832 2 1 +2.1828 iter: 113 10:37:59 -5.10 -3.48 -520.915720 2 1 +2.1236 iter: 114 10:39:00 -4.92 -3.37 -520.907550 2 1 +2.1426 iter: 115 10:40:02 -4.86 -3.44 -520.901089 2 1 +2.1900 iter: 116 10:41:04 -5.19 -3.55 -520.898171 2 1 +2.2274 iter: 117 10:42:06 -5.40 -3.62 -520.896337 2 1 +2.2497 iter: 118 10:43:08 -5.20 -3.43 -520.889276 2 1 +2.3222 iter: 119 10:44:10 -4.92 -3.72 -520.887025 2 1 +2.4197 iter: 120 10:45:12 -4.85 -3.91 -520.894554 2 1 +2.4271 iter: 121 10:46:14 -4.49 -3.95 -520.902991 2 1 +2.3409 iter: 122 10:47:16 -4.85 -4.12 -520.906269 2 1 +2.2791 iter: 123 10:48:18 -4.86 -3.79 -520.913306 2 1 +2.1919 iter: 124 10:49:20 -5.15 -3.67 -520.912128 2 1 +2.1679 iter: 125 10:50:22 -5.24 -3.62 -520.910332 2 1 +2.1639 iter: 126 10:51:24 -5.31 -3.64 -520.911197 2 1 +2.1635 iter: 127 10:52:25 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-520.983064 3 1 +1.3447 iter: 794 22:13:46 -3.47 -3.36 -521.016308 3 1 +1.0751 iter: 795 22:14:46 -3.46 -3.30 -521.025683 3 1 +0.9566 iter: 796 22:15:47 -3.74 -3.31 -521.019879 2 1 +0.8955 iter: 797 22:16:47 -3.94 -3.39 -521.010517 2 1 +0.8728 iter: 798 22:17:48 -3.76 -3.57 -521.004275 2 1 +0.9172 iter: 799 22:18:49 -4.03 -3.54 -521.011078 2 1 +1.0317 iter: 800 22:19:49 -4.10 -3.52 -521.008200 3 1 +1.0898 iter: 801 22:20:50 -4.43 -3.70 -521.007760 2 1 +1.1100 iter: 802 22:21:50 -4.62 -3.72 -521.006834 2 1 +1.1193 iter: 803 22:22:51 -4.03 -3.83 -521.013444 3 1 +1.0425 iter: 804 22:23:51 -3.88 -3.39 -521.009374 3 1 +0.9630 iter: 805 22:24:52 -4.20 -3.74 -521.008438 2 1 +0.9464 iter: 806 22:25:52 -5.27 -3.81 -521.010282 2 1 +0.9351 iter: 807 22:26:53 -5.19 -3.68 -521.015312 2 1 +0.9106 iter: 808 22:27:54 -5.19 -3.49 -521.017121 2 1 +0.8813 iter: 809 22:28:54 -4.48 -3.42 -521.005527 2 1 +0.8823 iter: 810 22:29:55 -4.45 -3.94 -521.005367 2 1 +0.9360 iter: 811 22:30:56 -4.73 -4.17 -521.007050 2 1 +0.9937 iter: 812 22:31:57 -4.80 -3.93 -521.007797 2 1 +1.0390 iter: 813 22:32:57 -4.86 -3.84 -521.007890 2 1 +1.0718 iter: 814 22:33:57 -5.16 -3.80 -521.008496 2 1 +1.1005 iter: 815 22:34:58 -5.50 -3.71 -521.009488 2 1 +1.1304 iter: 816 22:35:59 -5.08 -3.61 -521.019466 2 1 +1.1911 iter: 817 22:36:59 -4.65 -3.34 -521.015527 2 1 +1.2511 iter: 818 22:37:59 -4.92 -3.37 -521.028333 2 1 +1.3057 iter: 819 22:39:00 -4.46 -3.22 -521.013139 2 1 +1.3487 iter: 820 22:40:00 -4.51 -3.33 -521.008205 2 1 +1.3439 iter: 821 22:41:01 -4.40 -3.40 -520.996765 2 1 +1.2962 iter: 822 22:42:02 -4.45 -3.76 -521.003376 3 1 +1.2361 iter: 823 22:43:02 -4.48 -3.74 -521.002396 2 1 +1.1673 iter: 824 22:44:03 -4.42 -3.90 -521.009080 2 1 +1.0627 iter: 825 22:45:03 -4.30 -3.65 -521.012853 2 1 +0.9851 iter: 826 22:46:04 -4.37 -3.56 -521.015572 2 1 +0.9315 iter: 827 22:47:05 -4.43 -3.49 -521.008481 2 1 +0.9038 iter: 828 22:48:06 -4.07 -3.66 -521.032923 3 1 +0.8876 iter: 829 22:49:06 -4.31 -3.25 -521.024964 2 1 +0.8395 iter: 830 22:50:07 -4.13 -3.31 -521.007949 2 1 +0.8271 iter: 831 22:51:08 -4.68 -3.50 -521.007989 2 1 +0.8578 iter: 832 22:52:08 -4.81 -3.64 -521.013685 2 1 +0.8836 iter: 833 22:53:09 -4.36 -3.36 -521.003960 3 1 +0.9153 iter: 834 22:54:10 -4.60 -4.18 -521.006965 2 1 +0.9835 iter: 835 22:55:10 -4.65 -3.85 -521.008132 2 1 +1.0389 iter: 836 22:56:11 -4.69 -3.76 -521.008637 2 1 +1.0805 iter: 837 22:57:11 -5.08 -3.71 -521.014147 2 1 +1.1324 iter: 838 22:58:12 -4.78 -3.44 -521.026200 2 1 +1.2192 iter: 839 22:59:12 -4.51 -3.25 -521.021983 2 1 +1.2958 iter: 840 23:00:13 -4.25 -3.27 -521.015335 2 1 +1.3322 iter: 841 23:01:14 -4.36 -3.32 -521.007703 2 1 +1.3374 iter: 842 23:02:15 -4.51 -3.42 -521.000032 2 1 +1.3007 iter: 843 23:03:15 -4.56 -3.68 -520.999470 2 1 +1.2200 iter: 844 23:04:16 -4.47 -4.41 -521.003901 3 1 +1.1400 iter: 845 23:05:17 -4.82 -4.46 -521.007111 2 1 +1.0707 iter: 846 23:06:17 -4.55 -3.76 -521.012025 2 1 +0.9936 iter: 847 23:07:18 -4.47 -3.59 -521.015379 2 1 +0.9370 iter: 848 23:08:19 -4.86 -3.49 -521.022472 2 1 +0.8915 iter: 849 23:09:19 -4.77 -3.36 -521.020532 2 1 +0.8568 iter: 850 23:10:20 -4.77 -3.37 -521.018676 2 1 +0.8412 iter: 851 23:11:21 -4.61 -3.38 -521.007938 2 1 +0.8482 iter: 852 23:12:21 -4.45 -3.63 -521.004763 2 1 +0.8864 iter: 853 23:13:22 -4.37 -4.12 -521.007917 2 1 +0.9703 iter: 854 23:14:23 -4.20 -3.62 -521.007232 3 1 +1.0341 iter: 855 23:15:23 -4.57 -3.93 -521.007226 2 1 +1.0557 iter: 856 23:16:24 -4.91 -3.91 -521.007658 2 1 +1.0778 iter: 857 23:17:25 -5.18 -3.82 -521.008027 2 1 +1.1015 iter: 858 23:18:26 -5.34 -3.75 -521.005859 2 1 +1.0976 iter: 859 23:19:26 -5.23 -3.61 -521.009596 2 1 +1.1176 iter: 860 23:20:27 -4.92 -3.61 -521.007047 2 1 +1.1395 iter: 861 23:21:27 -5.41 -3.75 -521.007289 2 1 +1.1446 iter: 862 23:22:28 -5.48 -3.75 -521.007173 2 1 +1.1452 iter: 863 23:23:29 -5.01 -3.74 -521.005332 2 1 +1.1313 iter: 864 23:24:29 -5.11 -4.00 -521.006028 2 1 +1.0823 iter: 865 23:25:30 -5.07 -4.02 -521.007440 2 1 +1.0336 iter: 866 23:26:30 -4.83 -3.97 -521.007155 2 1 +1.0031 iter: 867 23:27:31 -5.10 -4.07 -521.007494 2 1 +0.9906 iter: 868 23:28:31 -5.38 -4.06 -521.010417 2 1 +0.9676 iter: 869 23:29:32 -4.86 -3.69 -521.007443 2 1 +0.9495 iter: 870 23:30:33 -4.57 -3.96 -521.006146 2 1 +0.9705 iter: 871 23:31:33 -5.28 -4.73 -521.006601 2 1 +0.9999 iter: 872 23:32:34 -5.39 -4.44 -521.006781 2 1 +1.0216 iter: 873 23:33:35 -5.72 -4.23 -521.007091 2 1 +1.0441 iter: 874 23:34:36 -5.56 -4.00 -521.006780 2 1 +1.0595 iter: 875 23:35:36 -5.37 -4.09 -521.008236 2 1 +1.0816 iter: 876 23:36:37 -5.31 -3.74 -521.007515 2 1 +1.1066 iter: 877 23:37:37 -5.03 -3.78 -521.012670 2 1 +1.1453 iter: 878 23:38:38 -4.36 -3.48 -521.003552 3 1 +1.1454 iter: 879 23:39:39 -4.72 -3.75 -521.007048 2 1 +1.1309 iter: 880 23:40:40 -5.50 -3.79 -521.007404 2 1 +1.1397 iter: 881 23:41:40 -5.08 -3.73 -521.004851 2 1 +1.1239 iter: 882 23:42:41 -5.06 -4.38 -521.006105 2 1 +1.0780 iter: 883 23:43:41 -5.06 -4.17 -521.007249 2 1 +1.0326 iter: 884 23:44:42 -4.99 -4.03 -521.008204 2 1 +0.9998 iter: 885 23:45:43 -5.17 -3.89 -521.009323 2 1 +0.9720 iter: 886 23:46:43 -5.42 -3.78 -521.010689 2 1 +0.9462 iter: 887 23:47:44 -5.50 -3.67 -521.013805 2 1 +0.9164 iter: 888 23:48:45 -5.26 -3.53 -521.012310 2 1 +0.8941 iter: 889 23:49:46 -4.94 -3.56 -521.008903 2 1 +0.8933 iter: 890 23:50:47 -4.89 -3.70 -521.006458 2 1 +0.9126 iter: 891 23:51:47 -4.98 -4.00 -521.005748 2 1 +0.9506 iter: 892 23:52:48 -5.08 -4.52 -521.007239 2 1 +1.0035 iter: 893 23:53:49 -4.88 -3.90 -521.006720 2 1 +1.0341 iter: 894 23:54:49 -5.23 -4.21 -521.006741 2 1 +1.0449 iter: 895 23:55:50 -5.38 -4.16 -521.006660 2 1 +1.0535 iter: 896 23:56:50 -5.99 -4.16 -521.006830 2 1 +1.0621 iter: 897 23:57:51 -5.21 -4.06 -521.006342 2 1 +1.0477 iter: 898 23:58:51 -5.40 -4.27 -521.006715 2 1 +1.0305 iter: 899 23:59:52 -5.56 -4.88 -521.006620 2 1 +1.0253 iter: 900 00:00:53 -5.78 -4.96 -521.006650 2 1 +1.0296 iter: 901 00:01:53 -6.39 -4.47 -521.006623 2 1 +1.0374 iter: 902 00:02:54 -6.70 -4.41 -521.006692 2 1 +1.0448 iter: 903 00:03:55 -6.59 -4.25 -521.006661 2 1 +1.0515 iter: 904 00:04:56 -6.07 -4.26 -521.006520 2 1 +1.0509 iter: 905 00:05:56 -6.61 -4.56 -521.006516 2 1 +1.0450 iter: 906 00:06:57 -6.23 -4.79 -521.006700 2 1 +1.0346 iter: 907 00:07:57 -6.06 -4.63 -521.006744 2 1 +1.0238 iter: 908 00:08:58 -6.26 -4.73 -521.006824 2 1 +1.0176 iter: 909 00:09:59 -6.31 -4.57 -521.006799 2 1 +1.0137 iter: 910 00:10:59 -6.87 -4.68 -521.006964 2 1 +1.0103 iter: 911 00:12:00 -6.90 -4.45 -521.006965 2 1 +1.0060 iter: 912 00:13:01 -5.93 -4.43 -521.006669 2 1 +1.0108 iter: 913 00:14:02 -5.92 -4.77 -521.006702 2 1 +1.0175 iter: 914 00:15:03 -6.82 -5.36 -521.006667 2 1 +1.0210 iter: 915 00:16:04 -6.54 -4.88 -521.006683 2 1 +1.0226 iter: 916 00:17:05 -7.14 -5.19 -521.006695 2 1 +1.0223 iter: 917 00:18:06 -7.04 -5.63 -521.006731 2 1 +1.0217 iter: 918 00:19:07 -7.49 -5.02 -521.006758 2 1 +1.0196 Converged after 918 iterations. Dipole moment: (-57.983986, -64.735545, -0.494768) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.022794) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001579) 1 O ( 0.000000, 0.000000, -0.008791) 2 O ( 0.000000, 0.000000, -0.003964) 3 O ( 0.000000, 0.000000, -0.003956) 4 O ( 0.000000, 0.000000, 0.010034) 5 O ( 0.000000, 0.000000, -0.007808) 6 O ( 0.000000, 0.000000, 0.000704) 7 O ( 0.000000, 0.000000, 0.000748) 8 O ( 0.000000, 0.000000, 0.018476) 9 O ( 0.000000, 0.000000, 0.015687) 10 O ( 0.000000, 0.000000, -0.004066) 11 O ( 0.000000, 0.000000, -0.004158) 12 O ( 0.000000, 0.000000, -0.187006) 13 O ( 0.000000, 0.000000, -0.016513) 14 O ( 0.000000, 0.000000, 0.001553) 15 O ( 0.000000, 0.000000, -0.008863) 16 O ( 0.000000, 0.000000, 0.007813) 17 O ( 0.000000, 0.000000, 0.007808) 18 O ( 0.000000, 0.000000, 0.009729) 19 O ( 0.000000, 0.000000, -0.007889) 20 O ( 0.000000, 0.000000, 0.001679) 21 O ( 0.000000, 0.000000, 0.001695) 22 O ( 0.000000, 0.000000, 0.018561) 23 O ( 0.000000, 0.000000, 0.015369) 24 O ( 0.000000, 0.000000, 0.008962) 25 O ( 0.000000, 0.000000, 0.008926) 26 O ( 0.000000, 0.000000, -0.184548) 27 O ( 0.000000, 0.000000, 0.012300) 28 O ( 0.000000, 0.000000, 0.012298) 29 O ( 0.000000, 0.000000, 0.006073) 30 O ( 0.000000, 0.000000, -0.011548) 31 O ( 0.000000, 0.000000, 0.007848) 32 O ( 0.000000, 0.000000, 0.007839) 33 O ( 0.000000, 0.000000, 0.062631) 34 O ( 0.000000, 0.000000, 0.006985) 35 O ( 0.000000, 0.000000, 0.001646) 36 O ( 0.000000, 0.000000, 0.001657) 37 O ( 0.000000, 0.000000, 0.042374) 38 O ( 0.000000, 0.000000, 0.067469) 39 O ( 0.000000, 0.000000, 0.008813) 40 O ( 0.000000, 0.000000, 0.008856) 41 O ( 0.000000, 0.000000, 0.257963) 42 O ( 0.000000, 0.000000, 0.012233) 43 O ( 0.000000, 0.000000, 0.012159) 44 O ( 0.000000, 0.000000, -0.008599) 45 O ( 0.000000, 0.000000, -0.008656) 46 O ( 0.000000, 0.000000, -0.155114) 47 Ru ( 0.000000, 0.000000, -0.095297) 48 Ru ( 0.000000, 0.000000, 0.610825) 49 Ru ( 0.000000, 0.000000, -0.067359) 50 Ru ( 0.000000, 0.000000, 0.011507) 51 Ru ( 0.000000, 0.000000, 0.043928) 52 Ru ( 0.000000, 0.000000, -0.269544) 53 Ru ( 0.000000, 0.000000, 0.026242) 54 Ru ( 0.000000, 0.000000, -0.937102) 55 Ru ( 0.000000, 0.000000, -0.096549) 56 Ru ( 0.000000, 0.000000, -0.636325) 57 Ru ( 0.000000, 0.000000, -0.067300) 58 Ru ( 0.000000, 0.000000, 0.005060) 59 Ru ( 0.000000, 0.000000, 0.040910) 60 Ru ( 0.000000, 0.000000, 0.025455) 61 Ru ( 0.000000, 0.000000, 0.363669) 62 Ru ( 0.000000, 0.000000, -0.636779) 63 Ru ( 0.000000, 0.000000, -0.053676) 64 Ru ( 0.000000, 0.000000, 0.004662) 65 Ru ( 0.000000, 0.000000, -0.180280) 66 Ru ( 0.000000, 0.000000, 0.039435) 67 O ( 0.000000, 0.000000, 0.016381) 68 O ( 0.000000, 0.000000, 0.016090) 69 O ( 0.000000, 0.000000, -0.016473) 70 Ni ( 0.000000, 0.000000, 0.598192) 71 Ni ( 0.000000, 0.000000, 0.587921) 72 Ni ( 0.000000, 0.000000, 0.864414) 73 Ni ( 0.000000, 0.000000, 0.869043) 74 O ( 0.000000, 0.000000, 0.038407) Energy contributions relative to reference atoms: (reference = -2734747.250428) Kinetic: +388.504412 Potential: -542.608661 External: +0.000000 XC: -391.696616 Entropy (-ST): -1.602966 Local: +25.595590 -------------------------- Free energy: -521.808241 Extrapolated: -521.006758 Dipole-layer corrected work functions: 5.672566, 7.173650 eV Spin contamination: 4.478559 electrons Fermi level: -6.42311 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.54241 0.25576 -6.44416 0.18415 0 344 -6.53896 0.25369 -6.43908 0.17995 0 345 -6.48806 0.21897 -6.41499 0.15990 0 346 -6.39925 0.14688 -6.38709 0.13697 1 343 -6.53411 0.25071 -6.47252 0.20703 1 344 -6.44192 0.18230 -6.42997 0.17238 1 345 -6.43737 0.17853 -6.37920 0.13065 1 346 -6.36683 0.12097 -6.33121 0.09506 Gap: 0.015 eV Transition (v -> c): (s=1, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=345, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00017 0.00755 -0.39187 1 O 0.00048 0.07198 0.46927 2 O -0.50866 0.00013 -0.66798 3 O 0.50874 0.00012 -0.66783 4 O -0.00134 0.00040 0.00298 5 O -0.00403 0.11481 0.29995 6 O 0.03895 0.00205 -0.20309 7 O -0.04025 0.00182 -0.20664 8 O 0.00176 -0.00657 0.00903 9 O -0.00262 -0.01520 -0.00123 10 O 0.01286 -0.00040 0.00983 11 O -0.01315 0.00060 0.00796 12 O 0.00016 -0.02561 -0.00703 13 O 0.02721 -0.00472 -0.01355 14 O -0.00033 -0.00430 -0.39152 15 O 0.00061 -0.07259 0.46686 16 O -0.47165 0.01177 -0.66424 17 O 0.47173 0.01175 -0.66416 18 O -0.00080 0.00145 0.00527 19 O -0.00388 -0.09133 0.29787 20 O 0.12040 -0.10542 -0.20524 21 O -0.12095 -0.10454 -0.20783 22 O 0.00339 -0.00009 0.01220 23 O 0.00039 0.01740 -0.00239 24 O -0.00505 -0.00463 -0.00206 25 O 0.00309 -0.00688 -0.00277 26 O 0.01964 0.00959 0.00752 27 O 0.00130 0.00570 -0.01171 28 O -0.00394 0.01192 -0.00858 29 O -0.00039 0.00183 -0.33829 30 O 0.00015 0.00084 0.61418 31 O -0.47155 -0.01177 -0.66427 32 O 0.47166 -0.01179 -0.66417 33 O 0.00000 0.00198 -0.00959 34 O -0.00219 0.00873 0.10987 35 O 0.12095 0.10715 -0.20531 36 O -0.12146 0.10645 -0.20773 37 O -0.00051 0.00179 0.01689 38 O -0.00369 -0.00388 -0.01441 39 O -0.00401 -0.00079 0.00395 40 O 0.00190 -0.00092 0.00465 41 O -0.00095 -0.00154 0.00206 42 O 0.00176 -0.00663 -0.00309 43 O -0.00229 -0.01917 0.00468 44 O 0.00006 0.04434 1.38240 45 O 0.00006 -0.04395 1.38266 46 O 0.00008 -0.00026 1.34210 47 Ru -0.00006 0.00097 1.68563 48 Ru -0.00061 -0.00002 -2.46380 49 Ru -0.00189 -0.11576 0.71555 50 Ru 0.00217 -0.00379 -0.30183 51 Ru -0.00151 0.00838 -0.00254 52 Ru -0.00129 -0.00215 0.01352 53 Ru 0.00128 -0.02126 0.00143 54 Ru 0.00190 0.00178 0.03872 55 Ru -0.00008 -0.00100 1.68560 56 Ru -0.00030 0.00883 -2.48054 57 Ru -0.00235 0.12003 0.71408 58 Ru 0.00223 0.04567 -0.24785 59 Ru -0.00074 -0.01317 -0.00394 60 Ru -0.00119 0.00532 0.00472 61 Ru -0.00008 0.00018 1.61711 62 Ru -0.00030 -0.00947 -2.48062 63 Ru -0.00107 -0.00097 1.38444 64 Ru 0.00195 -0.04778 -0.24585 65 Ru -0.00095 -0.00178 0.00885 66 Ru 0.00253 -0.00600 -0.04719 67 O -0.00015 -0.03359 -0.02161 68 O -0.00046 0.02984 -0.01477 69 O -0.02732 -0.00222 -0.01078 70 Ni 0.00291 -0.01071 0.00151 71 Ni 0.00139 0.00606 0.00247 72 Ni -0.00029 -0.00791 -0.01796 73 Ni -0.00025 0.01547 -0.02116 74 O 0.00216 -0.00004 0.06730 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196392 0.037313 20.133837 ( 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 -0.001217 0.025652 23.344114 ( 0.0000, 0.0000, 0.0000) 9 O 3.195224 0.081440 22.685892 ( 0.0000, 0.0000, 0.0000) 10 O 1.242924 1.558689 21.403252 ( 0.0000, 0.0000, 0.0000) 11 O 5.147934 1.559356 21.402803 ( 0.0000, 0.0000, 0.0000) 12 O -0.001624 0.103876 25.829914 ( 0.0000, 0.0000, 0.0000) 13 O 4.432104 1.558620 24.598092 ( 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 3.196201 3.073502 20.134149 ( 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 -0.001436 3.091443 23.343418 ( 0.0000, 0.0000, 0.0000) 23 O 3.195681 3.032060 22.686855 ( 0.0000, 0.0000, 0.0000) 24 O 1.232217 4.667662 21.381019 ( 0.0000, 0.0000, 0.0000) 25 O 5.160912 4.668061 21.381426 ( 0.0000, 0.0000, 0.0000) 26 O -0.007366 3.015214 25.827250 ( 0.0000, 0.0000, 0.0000) 27 O 4.430384 4.650985 24.505629 ( 0.0000, 0.0000, 0.0000) 28 O 1.962870 4.650078 24.506805 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197259 6.218224 20.086951 ( 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 0.000107 6.219388 23.280862 ( 0.0000, 0.0000, 0.0000) 38 O 3.197118 6.219854 22.696185 ( 0.0000, 0.0000, 0.0000) 39 O 1.231952 7.773157 21.380395 ( 0.0000, 0.0000, 0.0000) 40 O 5.160934 7.772986 21.380622 ( 0.0000, 0.0000, 0.0000) 41 O -0.001000 6.219241 25.675444 ( 0.0000, 0.0000, 0.0000) 42 O 4.430283 7.793181 24.507272 ( 0.0000, 0.0000, 0.0000) 43 O 1.962731 7.793923 24.507126 ( 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 -0.001718 -0.017205 21.441228 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195716 1.555829 21.415265 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196643 -0.027730 24.758780 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001374 1.557703 24.751049 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001558 3.133220 21.440695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196803 3.153032 24.752732 ( 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 6.220520 21.454412 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196546 6.225789 24.655109 ( 0.0000, 0.0000, 0.0000) 67 O 3.198495 3.092678 26.440720 ( 0.0000, 0.0000, 0.0000) 68 O 3.197246 0.016198 26.447417 ( 0.0000, 0.0000, 0.0000) 69 O 1.961159 1.559686 24.599514 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.001294 7.756557 24.561976 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001289 4.682648 24.560975 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.196479 7.767021 21.405000 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196609 4.671897 21.404883 ( 0.0000, 0.0000, 2.8000) 74 O 3.196850 6.217397 26.351626 ( 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 00:21:23 -4.49 +inf -521.047844 3 1 +1.1819 iter: 2 00:22:24 -3.08 -2.90 -523.995281 3 1 +0.9101 iter: 3 00:23:25 -2.97 -1.84 -521.068369 3 1 +0.9365 iter: 4 00:24:25 -3.68 -2.67 -521.011529 3 1 +0.9202 iter: 5 00:25:26 -4.29 -3.25 -521.010911 3 1 +0.9180 iter: 6 00:26:27 -4.64 -3.44 -521.009223 3 1 +0.9550 iter: 7 00:27:27 -4.93 -3.78 -521.007746 3 1 +0.9868 iter: 8 00:28:29 -5.21 -3.99 -521.006817 2 1 +1.0084 iter: 9 00:29:29 -5.49 -4.24 -521.007010 2 1 +1.0261 iter: 10 00:30:30 -5.57 -4.21 -521.007024 2 1 +1.0204 iter: 11 00:31:31 -5.80 -3.47 -521.006894 2 1 +1.0290 iter: 12 00:32:31 -6.09 -4.02 -521.006834 2 1 +1.0395 iter: 13 00:33:32 -6.10 -4.02 -521.006932 2 1 +1.0542 iter: 14 00:34:32 -6.17 -4.00 -521.007219 2 1 +1.0727 iter: 15 00:35:33 -5.86 -3.96 -521.007731 2 1 +1.0948 iter: 16 00:36:34 -5.90 -3.82 -521.009527 2 1 +1.1237 iter: 17 00:37:35 -5.48 -3.57 -521.015458 3 1 +1.1800 iter: 18 00:38:35 -5.21 -3.27 -521.008871 3 1 +1.1901 iter: 19 00:39:36 -5.37 -3.58 -521.010284 2 1 +1.2106 iter: 20 00:40:37 -5.38 -3.51 -521.011140 2 1 +1.2360 iter: 21 00:41:37 -5.20 -3.44 -521.011105 2 1 +1.2214 iter: 22 00:42:38 -5.03 -3.11 -521.008585 3 1 +1.2091 iter: 23 00:43:39 -5.57 -3.55 -521.007171 2 1 +1.1957 iter: 24 00:44:40 -5.17 -3.61 -521.021873 3 1 +1.2534 iter: 25 00:45:40 -4.61 -3.18 -521.005816 3 1 +1.2300 iter: 26 00:46:40 -4.27 -3.52 -521.003680 2 1 +1.1222 iter: 27 00:47:41 -4.38 -3.82 -521.008171 3 1 +1.0465 iter: 28 00:48:42 -4.33 -3.85 -521.008712 2 1 +1.0099 iter: 29 00:49:43 -4.64 -3.89 -521.009846 2 1 +0.9644 iter: 30 00:50:43 -4.70 -3.52 -521.007166 2 1 +0.9754 iter: 31 00:51:44 -5.36 -4.17 -521.007322 2 1 +0.9793 iter: 32 00:52:45 -5.15 -3.85 -521.006753 2 1 +1.0091 iter: 33 00:53:46 -5.31 -4.13 -521.006753 2 1 +1.0266 iter: 34 00:54:47 -5.50 -4.40 -521.006860 2 1 +1.0398 iter: 35 00:55:47 -5.79 -4.24 -521.006825 2 1 +1.0489 iter: 36 00:56:48 -5.99 -4.23 -521.007264 2 1 +1.0695 iter: 37 00:57:49 -5.70 -3.93 -521.006976 2 1 +1.0847 iter: 38 00:58:49 -5.64 -3.92 -521.007196 2 1 +1.0972 iter: 39 00:59:50 -6.20 -3.89 -521.007913 2 1 +1.1152 iter: 40 01:00:51 -5.90 -3.76 -521.009002 2 1 +1.1411 iter: 41 01:01:52 -5.48 -3.65 -521.007618 2 1 +1.1539 iter: 42 01:02:52 -5.25 -3.71 -521.006480 2 1 +1.1486 iter: 43 01:03:53 -5.42 -3.83 -521.005843 2 1 +1.1298 iter: 44 01:04:59 -5.58 -4.02 -521.005869 2 1 +1.0975 iter: 45 01:06:00 -5.34 -4.62 -521.006628 2 1 +1.0652 iter: 46 01:07:01 -5.30 -4.56 -521.006945 2 1 +1.0422 iter: 47 01:08:01 -5.39 -4.45 -521.007299 2 1 +1.0236 iter: 48 01:09:02 -5.76 -4.24 -521.007908 2 1 +1.0038 iter: 49 01:10:02 -5.79 -4.04 -521.009157 2 1 +0.9788 iter: 50 01:11:03 -5.33 -3.83 -521.007663 2 1 +0.9711 iter: 51 01:12:04 -5.64 -4.00 -521.007447 2 1 +0.9732 iter: 52 01:13:05 -6.33 -4.06 -521.007473 2 1 +0.9752 iter: 53 01:14:06 -5.92 -4.07 -521.006801 2 1 +0.9869 iter: 54 01:15:06 -5.63 -4.46 -521.006591 2 1 +1.0089 iter: 55 01:16:07 -5.61 -4.49 -521.006743 2 1 +1.0308 iter: 56 01:17:08 -5.62 -4.29 -521.006850 2 1 +1.0481 iter: 57 01:18:08 -5.72 -4.16 -521.006976 2 1 +1.0643 iter: 58 01:19:09 -5.99 -4.04 -521.007395 2 1 +1.0841 iter: 59 01:20:10 -5.80 -3.89 -521.007849 2 1 +1.1064 iter: 60 01:21:10 -5.71 -3.78 -521.008817 2 1 +1.1332 iter: 61 01:22:11 -5.56 -3.67 -521.008602 2 1 +1.1547 iter: 62 01:23:12 -5.82 -3.65 -521.010074 2 1 +1.1803 iter: 63 01:24:12 -5.58 -3.56 -521.012073 2 1 +1.2129 iter: 64 01:25:13 -5.38 -3.47 -521.012973 2 1 +1.2453 iter: 65 01:26:14 -4.83 -3.43 -521.004821 2 1 +1.2328 iter: 66 01:27:14 -5.35 -3.62 -521.005280 2 1 +1.2076 iter: 67 01:28:15 -5.46 -3.70 -521.006309 2 1 +1.1937 iter: 68 01:29:16 -5.91 -3.70 -521.007838 2 1 +1.1963 iter: 69 01:30:17 -5.17 -3.62 -521.004211 2 1 +1.1508 iter: 70 01:31:17 -4.68 -4.13 -521.009528 2 1 +1.0505 iter: 71 01:32:18 -4.43 -3.66 -521.012431 2 1 +0.9776 iter: 72 01:33:19 -4.40 -3.63 -521.014027 2 1 +0.9329 iter: 73 01:34:20 -4.81 -3.56 -521.028512 2 1 +0.8727 iter: 74 01:35:20 -4.60 -3.31 -521.033061 2 1 +0.8273 iter: 75 01:36:21 -4.66 -3.26 -521.027079 2 1 +0.8062 iter: 76 01:37:21 -4.46 -3.29 -521.015401 3 1 +0.8171 iter: 77 01:38:22 -4.48 -3.41 -521.007894 2 1 +0.8478 iter: 78 01:39:22 -4.80 -3.62 -521.005655 2 1 +0.8928 iter: 79 01:40:23 -4.85 -3.92 -521.005410 2 1 +0.9590 iter: 80 01:41:24 -4.71 -3.98 -521.006383 2 1 +1.0121 iter: 81 01:42:25 -4.70 -3.96 -521.008345 2 1 +1.0638 iter: 82 01:43:26 -4.79 -3.75 -521.009140 2 1 +1.1075 iter: 83 01:44:27 -5.03 -3.67 -521.011511 2 1 +1.1541 iter: 84 01:45:27 -5.10 -3.53 -521.018863 2 1 +1.2210 iter: 85 01:46:28 -4.74 -3.35 -521.023789 2 1 +1.2921 iter: 86 01:47:28 -4.62 -3.27 -521.031752 2 1 +1.3595 iter: 87 01:48:29 -4.66 -3.19 -521.034483 2 1 +1.4122 iter: 88 01:49:30 -4.51 -3.16 -521.023099 2 1 +1.4372 iter: 89 01:50:30 -4.57 -3.21 -521.056640 2 1 +1.4747 iter: 90 01:51:31 -4.33 -3.07 -521.093479 2 1 +1.5179 iter: 91 01:52:31 -3.63 -2.98 -520.986258 3 1 +1.4882 iter: 92 01:53:32 -3.83 -3.25 -520.985990 2 1 +1.3378 iter: 93 01:54:32 -4.01 -3.45 -520.998901 3 1 +1.2150 iter: 94 01:55:33 -4.05 -4.07 -521.008416 3 1 +1.0880 iter: 95 01:56:34 -4.12 -3.62 -521.015416 3 1 +0.9930 iter: 96 01:57:35 -4.09 -3.53 -521.020262 2 1 +0.9244 iter: 97 01:58:36 -4.47 -3.44 -521.042683 2 1 +0.8649 iter: 98 01:59:37 -4.32 -3.21 -521.034720 2 1 +0.8184 iter: 99 02:00:37 -4.74 -3.24 -521.037211 2 1 +0.8020 iter: 100 02:01:38 -4.34 -3.22 -521.018519 3 1 +0.8012 iter: 101 02:02:38 -4.19 -3.31 -521.010717 3 1 +0.8130 iter: 102 02:03:39 -4.94 -3.35 -521.012815 2 1 +0.8431 iter: 103 02:04:40 -4.57 -3.53 -521.003490 2 1 +0.8938 iter: 104 02:05:41 -4.61 -4.33 -521.005714 2 1 +0.9689 iter: 105 02:06:41 -4.59 -3.90 -521.006754 2 1 +1.0202 iter: 106 02:07:42 -4.57 -3.94 -521.006888 2 1 +1.0494 iter: 107 02:08:42 -4.95 -3.97 -521.007252 2 1 +1.0711 iter: 108 02:09:43 -5.39 -3.88 -521.011827 2 1 +1.1237 iter: 109 02:10:44 -4.98 -3.53 -521.014009 2 1 +1.1824 iter: 110 02:11:44 -4.77 -3.44 -521.009780 2 1 +1.2104 iter: 111 02:12:45 -5.16 -3.51 -521.011064 2 1 +1.2308 iter: 112 02:13:46 -5.58 -3.46 -521.014124 2 1 +1.2603 iter: 113 02:14:47 -4.83 -3.39 -521.005857 2 1 +1.2577 iter: 114 02:15:47 -5.01 -3.55 -521.004771 2 1 +1.2317 iter: 115 02:16:48 -4.88 -3.67 -521.002992 2 1 +1.1752 iter: 116 02:17:49 -4.82 -4.19 -521.005264 2 1 +1.1093 iter: 117 02:18:49 -4.69 -4.45 -521.006720 2 1 +1.0632 iter: 118 02:19:50 -4.82 -4.31 -521.007684 2 1 +1.0262 iter: 119 02:20:51 -4.96 -4.05 -521.007884 2 1 +1.0022 iter: 120 02:21:51 -4.84 -4.05 -521.016241 2 1 +0.9435 iter: 121 02:22:52 -4.53 -3.49 -521.012464 2 1 +0.9035 iter: 122 02:23:53 -4.33 -3.54 -521.007325 2 1 +0.9142 iter: 123 02:24:54 -4.68 -3.87 -521.005797 2 1 +0.9490 iter: 124 02:25:54 -5.22 -4.38 -521.006442 2 1 +0.9783 iter: 125 02:26:55 -5.39 -4.81 -521.006866 2 1 +1.0171 iter: 126 02:27:56 -5.09 -4.02 -521.006717 2 1 +1.0380 iter: 127 02:28:57 -5.04 -4.26 -521.006642 2 1 +1.0401 iter: 128 02:29:57 -5.37 -4.58 -521.006986 2 1 +1.0349 iter: 129 02:30:58 -6.25 -4.59 -521.006801 2 1 +1.0296 iter: 130 02:31:59 -6.86 -5.40 -521.006902 2 1 +1.0251 iter: 131 02:32:59 -6.56 -4.96 -521.006808 2 1 +1.0255 iter: 132 02:34:00 -7.13 -5.09 -521.006835 2 1 +1.0266 iter: 133 02:35:00 -7.48 -5.33 -521.006843 2 1 +1.0258 Converged after 133 iterations. Dipole moment: (-58.004999, -64.730219, -0.495062) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.025701) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001548) 1 O ( 0.000000, 0.000000, -0.008796) 2 O ( 0.000000, 0.000000, -0.003994) 3 O ( 0.000000, 0.000000, -0.003985) 4 O ( 0.000000, 0.000000, 0.010069) 5 O ( 0.000000, 0.000000, -0.007850) 6 O ( 0.000000, 0.000000, 0.000712) 7 O ( 0.000000, 0.000000, 0.000757) 8 O ( 0.000000, 0.000000, 0.018773) 9 O ( 0.000000, 0.000000, 0.015650) 10 O ( 0.000000, 0.000000, -0.004110) 11 O ( 0.000000, 0.000000, -0.004201) 12 O ( 0.000000, 0.000000, -0.186490) 13 O ( 0.000000, 0.000000, -0.016585) 14 O ( 0.000000, 0.000000, 0.001524) 15 O ( 0.000000, 0.000000, -0.008867) 16 O ( 0.000000, 0.000000, 0.007962) 17 O ( 0.000000, 0.000000, 0.007957) 18 O ( 0.000000, 0.000000, 0.009757) 19 O ( 0.000000, 0.000000, -0.007925) 20 O ( 0.000000, 0.000000, 0.001686) 21 O ( 0.000000, 0.000000, 0.001703) 22 O ( 0.000000, 0.000000, 0.018849) 23 O ( 0.000000, 0.000000, 0.015336) 24 O ( 0.000000, 0.000000, 0.009020) 25 O ( 0.000000, 0.000000, 0.008987) 26 O ( 0.000000, 0.000000, -0.184068) 27 O ( 0.000000, 0.000000, 0.012239) 28 O ( 0.000000, 0.000000, 0.012243) 29 O ( 0.000000, 0.000000, 0.006224) 30 O ( 0.000000, 0.000000, -0.011618) 31 O ( 0.000000, 0.000000, 0.007993) 32 O ( 0.000000, 0.000000, 0.007984) 33 O ( 0.000000, 0.000000, 0.062877) 34 O ( 0.000000, 0.000000, 0.006958) 35 O ( 0.000000, 0.000000, 0.001654) 36 O ( 0.000000, 0.000000, 0.001665) 37 O ( 0.000000, 0.000000, 0.042156) 38 O ( 0.000000, 0.000000, 0.067324) 39 O ( 0.000000, 0.000000, 0.008879) 40 O ( 0.000000, 0.000000, 0.008916) 41 O ( 0.000000, 0.000000, 0.254164) 42 O ( 0.000000, 0.000000, 0.012170) 43 O ( 0.000000, 0.000000, 0.012108) 44 O ( 0.000000, 0.000000, -0.008812) 45 O ( 0.000000, 0.000000, -0.008872) 46 O ( 0.000000, 0.000000, -0.155448) 47 Ru ( 0.000000, 0.000000, -0.096022) 48 Ru ( 0.000000, 0.000000, 0.610724) 49 Ru ( 0.000000, 0.000000, -0.066747) 50 Ru ( 0.000000, 0.000000, 0.011474) 51 Ru ( 0.000000, 0.000000, 0.044788) 52 Ru ( 0.000000, 0.000000, -0.270253) 53 Ru ( 0.000000, 0.000000, 0.026153) 54 Ru ( 0.000000, 0.000000, -0.935534) 55 Ru ( 0.000000, 0.000000, -0.097139) 56 Ru ( 0.000000, 0.000000, -0.638084) 57 Ru ( 0.000000, 0.000000, -0.066692) 58 Ru ( 0.000000, 0.000000, 0.004427) 59 Ru ( 0.000000, 0.000000, 0.041852) 60 Ru ( 0.000000, 0.000000, 0.025384) 61 Ru ( 0.000000, 0.000000, 0.368942) 62 Ru ( 0.000000, 0.000000, -0.638501) 63 Ru ( 0.000000, 0.000000, -0.052793) 64 Ru ( 0.000000, 0.000000, 0.004057) 65 Ru ( 0.000000, 0.000000, -0.180041) 66 Ru ( 0.000000, 0.000000, 0.039669) 67 O ( 0.000000, 0.000000, 0.016369) 68 O ( 0.000000, 0.000000, 0.016076) 69 O ( 0.000000, 0.000000, -0.016549) 70 Ni ( 0.000000, 0.000000, 0.596267) 71 Ni ( 0.000000, 0.000000, 0.586200) 72 Ni ( 0.000000, 0.000000, 0.864632) 73 Ni ( 0.000000, 0.000000, 0.869129) 74 O ( 0.000000, 0.000000, 0.038652) Energy contributions relative to reference atoms: (reference = -2734747.250428) Kinetic: +388.379381 Potential: -542.500968 External: +0.000000 XC: -391.680386 Entropy (-ST): -1.603203 Local: +25.596733 -------------------------- Free energy: -521.808444 Extrapolated: -521.006843 Dipole-layer corrected work functions: 5.672462, 7.174438 eV Spin contamination: 4.480279 electrons Fermi level: -6.42345 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.54289 0.25584 -6.44443 0.18409 0 344 -6.53925 0.25366 -6.43961 0.18011 0 345 -6.48827 0.21887 -6.41424 0.15900 0 346 -6.39961 0.14689 -6.38724 0.13681 1 343 -6.53459 0.25080 -6.47209 0.20642 1 344 -6.44213 0.18219 -6.43007 0.17218 1 345 -6.43788 0.17867 -6.37970 0.13078 1 346 -6.36732 0.12108 -6.33169 0.09515 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=345, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00017 0.00747 -0.39204 1 O 0.00049 0.07196 0.46917 2 O -0.50847 0.00013 -0.66794 3 O 0.50855 0.00011 -0.66779 4 O -0.00126 0.00055 0.00231 5 O -0.00411 0.11514 0.30045 6 O 0.03885 0.00207 -0.20303 7 O -0.04017 0.00186 -0.20663 8 O 0.00170 -0.00475 0.00701 9 O -0.00237 -0.01387 0.00010 10 O 0.00912 -0.00038 0.00921 11 O -0.01046 0.00026 0.00778 12 O 0.00027 -0.02431 -0.00318 13 O 0.01580 -0.00452 -0.01167 14 O -0.00033 -0.00422 -0.39173 15 O 0.00061 -0.07256 0.46674 16 O -0.47155 0.01202 -0.66419 17 O 0.47163 0.01200 -0.66411 18 O -0.00078 0.00100 0.00400 19 O -0.00388 -0.09185 0.29808 20 O 0.12039 -0.10547 -0.20527 21 O -0.12095 -0.10457 -0.20787 22 O 0.00302 -0.00068 0.00994 23 O 0.00025 0.01503 -0.00158 24 O -0.00494 -0.00367 -0.00190 25 O 0.00299 -0.00561 -0.00253 26 O 0.01796 0.00882 0.01072 27 O 0.00211 0.00329 -0.00913 28 O -0.00279 0.00815 -0.00640 29 O -0.00040 0.00179 -0.33753 30 O 0.00015 0.00085 0.61448 31 O -0.47144 -0.01202 -0.66422 32 O 0.47155 -0.01203 -0.66411 33 O -0.00002 0.00181 -0.00697 34 O -0.00224 0.00871 0.11035 35 O 0.12101 0.10722 -0.20536 36 O -0.12153 0.10650 -0.20781 37 O -0.00065 0.00097 0.01137 38 O -0.00299 -0.00286 -0.01379 39 O -0.00409 -0.00053 0.00346 40 O 0.00183 -0.00062 0.00419 41 O -0.00114 -0.00187 0.00983 42 O 0.00289 -0.00632 -0.00242 43 O -0.00221 -0.01610 0.00486 44 O 0.00005 0.04390 1.38275 45 O 0.00006 -0.04351 1.38301 46 O 0.00008 -0.00027 1.34171 47 Ru -0.00006 0.00141 1.68545 48 Ru -0.00061 -0.00002 -2.46304 49 Ru -0.00191 -0.11533 0.71572 50 Ru 0.00221 -0.00383 -0.30209 51 Ru -0.00114 0.00534 0.00035 52 Ru -0.00127 -0.00039 0.01156 53 Ru 0.00064 -0.01797 -0.00971 54 Ru 0.00183 -0.00036 0.02766 55 Ru -0.00008 -0.00142 1.68545 56 Ru -0.00030 0.00858 -2.48059 57 Ru -0.00236 0.11958 0.71479 58 Ru 0.00224 0.04579 -0.24752 59 Ru -0.00060 -0.01047 -0.00086 60 Ru -0.00126 0.00486 -0.01239 61 Ru -0.00008 0.00017 1.61583 62 Ru -0.00030 -0.00922 -2.48066 63 Ru -0.00108 -0.00097 1.38114 64 Ru 0.00199 -0.04784 -0.24553 65 Ru -0.00087 -0.00225 0.00723 66 Ru 0.00151 -0.00699 0.01589 67 O 0.00012 -0.03515 -0.01120 68 O -0.00054 0.03107 -0.00840 69 O -0.01535 -0.00251 -0.00910 70 Ni 0.00246 -0.01356 0.00380 71 Ni 0.00111 0.01032 0.00502 72 Ni -0.00051 -0.00521 -0.01686 73 Ni -0.00038 0.01023 -0.01979 74 O 0.00193 0.00008 -0.00062 Writing to Ni-AC_HJ-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 0.139 0.139 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 32.357 32.357 0.1% | Hamiltonian: 1.493 0.001 0.0% | Atomic: 0.001 0.001 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.001 0.001 0.0% | Communicate: 0.620 0.620 0.0% | Hartree integrate/restrict: 0.012 0.012 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.531 0.115 0.0% | Communicate bwd 0: 0.044 0.044 0.0% | Communicate bwd 1: 0.115 0.115 0.0% | Communicate fwd 0: 0.036 0.036 0.0% | Communicate fwd 1: 0.184 0.184 0.0% | fft: 0.018 0.018 0.0% | fft2: 0.019 0.019 0.0% | XC 3D grid: 0.325 0.325 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 46.264 4.104 0.0% | LCAO eigensolver: 23.373 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.500 6.500 0.0% | Orbital Layouts: 16.792 16.792 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.060 0.060 0.0% | LCAO to grid: 15.161 15.161 0.0% | Set positions (LCAO WFS): 3.626 2.921 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.366 0.366 0.0% | mktci: 0.333 0.333 0.0% | Redistribute: 0.001 0.001 0.0% | SCF-cycle: 64280.009 183.903 0.3% | Davidson: 63253.881 11455.803 17.8% |------| Apply hamiltonian: 1554.475 1554.475 2.4% || Subspace diag: 8888.587 0.650 0.0% | calc_h_matrix: 3621.850 2382.367 3.7% || Apply hamiltonian: 1239.483 1239.483 1.9% || diagonalize: 597.689 597.689 0.9% | rotate_psi: 4668.398 4668.398 7.2% |--| calc. matrices: 25615.895 17610.417 27.3% |----------| Apply hamiltonian: 8005.478 8005.478 12.4% |----| diagonalize: 6384.960 6384.960 9.9% |---| rotate_psi: 9354.160 9354.160 14.5% |-----| Density: 150.009 0.036 0.0% | Atomic density matrices: 21.347 21.347 0.0% | Mix: 8.868 8.868 0.0% | Multipole moments: 1.619 1.619 0.0% | Pseudo density: 118.140 118.109 0.2% | Symmetrize density: 0.030 0.030 0.0% | Hamiltonian: 672.884 0.435 0.0% | Atomic: 0.541 0.533 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.675 0.675 0.0% | Communicate: 316.454 316.454 0.5% | Hartree integrate/restrict: 6.969 6.969 0.0% | Poisson: 170.885 62.238 0.1% | Communicate bwd 0: 23.186 23.186 0.0% | Communicate bwd 1: 24.405 24.405 0.0% | Communicate fwd 0: 18.098 18.098 0.0% | Communicate fwd 1: 23.345 23.345 0.0% | fft: 9.282 9.282 0.0% | fft2: 10.330 10.330 0.0% | XC 3D grid: 176.383 176.383 0.3% | vbar: 0.541 0.541 0.0% | Orthonormalize: 19.333 0.002 0.0% | calc_s_matrix: 2.146 2.146 0.0% | inverse-cholesky: 12.688 12.688 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 4.496 4.496 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 57.256 57.256 0.1% | ------------------------------------------------------------------- Total: 64417.521 100.0% Memory usage: 512.02 MiB Date: Tue Jun 28 02:35:19 2022