___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Thu Jun 16 01:20:25 2022 Arch: x86_64 Pid: 11856 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: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.57 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 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: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set ONi O O O Ni Ni O O O O Ru Ru O Ru ORu 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 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 3.196223 0.020688 20.172544 ( 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 -0.006951 -0.060626 23.309473 ( 0.0000, 0.0000, 0.0000) 9 O 3.195403 -0.000124 22.665971 ( 0.0000, 0.0000, 0.0000) 10 O 1.242789 1.575278 21.431169 ( 0.0000, 0.0000, 0.0000) 11 O 5.149132 1.575497 21.428703 ( 0.0000, 0.0000, 0.0000) 12 O -0.003484 -0.055617 25.750971 ( 0.0000, 0.0000, 0.0000) 13 O 4.448461 1.493567 24.699249 ( 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 3.196460 3.118196 20.161619 ( 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 -0.005619 3.059126 23.499330 ( 0.0000, 0.0000, 0.0000) 23 O 3.196355 3.077809 22.808820 ( 0.0000, 0.0000, 0.0000) 24 O 1.235666 4.648386 21.440200 ( 0.0000, 0.0000, 0.0000) 25 O 5.156029 4.647812 21.436263 ( 0.0000, 0.0000, 0.0000) 26 O 4.415875 4.717443 24.738549 ( 0.0000, 0.0000, 0.0000) 27 O 1.974100 4.719004 24.736421 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195784 6.206092 20.172999 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007454 6.276693 23.270066 ( 0.0000, 0.0000, 0.0000) 37 O 3.196279 6.216938 22.569399 ( 0.0000, 0.0000, 0.0000) 38 O 1.246519 7.784452 21.363255 ( 0.0000, 0.0000, 0.0000) 39 O 5.143938 7.785457 21.359725 ( 0.0000, 0.0000, 0.0000) 40 O -0.010910 6.244825 25.715053 ( 0.0000, 0.0000, 0.0000) 41 O 4.391182 7.772974 24.666527 ( 0.0000, 0.0000, 0.0000) 42 O 1.994174 7.772205 24.665588 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001936 0.013344 21.387738 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195961 1.569870 21.481464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193064 -0.064544 25.000442 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003896 1.370300 24.587226 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001909 3.114703 21.466229 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195939 4.630616 21.456466 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194148 3.223119 24.864815 ( 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 -0.001924 6.223063 21.424618 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195728 7.796902 21.433324 ( 0.0000, 0.0000, 0.0000) 67 O 3.188888 2.960888 26.540108 ( 0.0000, 0.0000, 0.0000) 68 O 3.191497 0.025084 26.677425 ( 0.0000, 0.0000, 0.0000) 69 O 1.938984 1.491524 24.694075 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004685 7.726092 24.574056 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003699 4.759324 24.585937 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194402 6.246838 24.536027 ( 0.0000, 0.0000, 2.8000) 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 01:22:27 +0.45 +inf -653.019016 3 1 +0.1210 iter: 2 01:23:30 -0.08 -1.10 -765.474348 36 1 -0.0111 iter: 3 01:24:33 -0.12 -1.04 -808.785842 3 1 +5.4676 iter: 4 01:25:36 -0.83 -0.88 -563.358797 35 1 +1.8127 iter: 5 01:26:39 -0.65 -1.21 -578.313779 36 1 +2.5835 iter: 6 01:27:42 -0.76 -1.21 -541.528067 37 1 +0.7164 iter: 7 01:28:45 -1.14 -1.30 -528.430305 4 1 +2.8447 iter: 8 01:29:48 -1.62 -1.39 -515.995530 35 1 +2.7194 iter: 9 01:30:51 -2.08 -1.50 -514.113866 4 1 +2.7711 iter: 10 01:31:54 -2.25 -1.53 -514.415245 3 1 +2.7893 iter: 11 01:32:57 -2.29 -1.54 -517.010669 4 1 +4.6393 iter: 12 01:34:00 -1.72 -1.51 -519.496731 34 1 +2.4019 iter: 13 01:35:03 -1.95 -1.51 -516.843687 4 1 +2.7083 iter: 14 01:36:06 -2.14 -1.56 -512.936778 3 1 +3.0261 iter: 15 01:37:09 -1.97 -1.71 -528.956424 3 1 +5.8420 iter: 16 01:38:12 -1.82 -1.49 -513.056038 3 1 +2.2983 iter: 17 01:39:15 -1.91 -1.85 -515.509079 37 1 +2.1708 iter: 18 01:40:18 -2.12 -1.76 -518.152563 3 1 +2.2414 iter: 19 01:41:21 -2.51 -1.73 -513.573604 4 1 +2.1809 iter: 20 01:42:24 -2.43 -2.00 -513.716007 3 1 +2.0760 iter: 21 01:43:27 -2.37 -2.08 -515.325131 3 1 +2.4876 iter: 22 01:44:30 -2.86 -1.97 -513.576048 4 1 +2.5349 iter: 23 01:45:33 -3.29 -2.14 -513.417249 3 1 +2.6359 iter: 24 01:46:36 -2.91 -2.18 -513.400624 3 1 +3.0267 iter: 25 01:47:39 -2.97 -2.05 -512.841621 3 1 +2.6161 iter: 26 01:48:42 -3.09 -2.34 -512.781313 3 1 +2.4731 iter: 27 01:49:45 -2.90 -2.41 -514.016572 4 1 +2.5420 iter: 28 01:50:48 -2.96 -2.10 -512.763156 3 1 +2.6489 iter: 29 01:51:51 -3.56 -2.54 -513.219079 3 1 +2.6402 iter: 30 01:52:54 -3.90 -2.29 -513.295320 3 1 +2.6351 iter: 31 01:53:57 -4.08 -2.26 -513.476176 3 1 +2.6061 iter: 32 01:55:00 -3.62 -2.21 -513.208689 4 1 +2.6332 iter: 33 01:56:03 -3.56 -2.19 -513.426136 4 1 +2.6193 iter: 34 01:57:06 -3.77 -2.19 -513.007633 2 1 +2.7014 iter: 35 01:58:09 -3.71 -2.34 -513.086289 3 1 +2.6666 iter: 36 01:59:12 -3.42 -2.27 -512.733827 3 1 +2.4243 iter: 37 02:00:15 -3.24 -2.46 -512.786330 3 1 +2.2567 iter: 38 02:01:18 -3.46 -2.52 -512.774963 2 1 +2.2211 iter: 39 02:02:21 -3.74 -2.59 -512.799826 3 1 +2.2701 iter: 40 02:03:24 -4.25 -2.64 -512.884929 3 1 +2.3023 iter: 41 02:04:27 -4.30 -2.50 -512.793300 2 1 +2.3466 iter: 42 02:05:29 -4.52 -2.66 -512.786468 3 1 +2.2895 iter: 43 02:06:32 -4.45 -2.69 -512.829534 3 1 +2.2402 iter: 44 02:07:35 -4.31 -2.67 -512.798125 3 1 +2.1748 iter: 45 02:08:38 -4.18 -2.73 -512.820962 3 1 +2.1328 iter: 46 02:09:41 -4.06 -2.64 -512.806782 3 1 +2.1544 iter: 47 02:10:44 -4.27 -2.60 -512.835419 3 1 +2.1896 iter: 48 02:11:47 -3.91 -2.52 -512.931984 3 1 +2.1157 iter: 49 02:12:49 -3.70 -2.51 -512.935912 3 1 +2.0786 iter: 50 02:13:52 -3.21 -2.59 -512.966471 4 1 +2.2830 iter: 51 02:14:55 -3.31 -2.38 -512.930066 3 1 +2.3304 iter: 52 02:15:58 -3.30 -2.61 -512.810717 3 1 +2.1980 iter: 53 02:17:02 -3.93 -3.02 -512.837051 3 1 +2.0933 iter: 54 02:18:04 -4.23 -2.99 -512.840094 3 1 +2.0433 iter: 55 02:19:07 -4.46 -3.06 -512.844197 2 1 +2.0180 iter: 56 02:20:10 -4.93 -2.99 -512.850080 2 1 +1.9997 iter: 57 02:21:13 -4.96 -2.97 -512.857112 2 1 +1.9878 iter: 58 02:22:16 -5.16 -3.02 -512.851908 3 1 +1.9910 iter: 59 02:23:19 -4.28 -3.06 -512.866645 3 1 +2.0602 iter: 60 02:24:22 -3.96 -2.76 -512.860432 2 1 +2.1034 iter: 61 02:25:25 -4.24 -2.69 -512.832944 2 1 +2.1527 iter: 62 02:26:28 -4.44 -3.06 -512.853771 2 1 +2.1762 iter: 63 02:27:31 -4.23 -2.97 -512.840138 3 1 +2.1163 iter: 64 02:28:34 -4.69 -3.28 -512.848304 3 1 +2.1038 iter: 65 02:29:37 -4.67 -3.35 -512.860116 3 1 +2.0997 iter: 66 02:30:40 -4.83 -2.81 -512.855342 2 1 +2.0839 iter: 67 02:31:43 -4.86 -2.87 -512.856171 3 1 +2.0458 iter: 68 02:32:46 -5.20 -2.99 -512.851627 2 1 +2.0421 iter: 69 02:33:48 -5.24 -3.07 -512.853870 3 1 +2.0318 iter: 70 02:34:52 -4.07 -3.06 -512.981283 3 1 +2.2127 iter: 71 02:35:55 -3.81 -2.58 -512.845869 3 1 +2.2370 iter: 72 02:36:57 -4.40 -3.31 -512.845015 3 1 +2.2256 iter: 73 02:38:00 -4.91 -3.42 -512.847141 2 1 +2.2047 iter: 74 02:39:03 -5.12 -3.49 -512.846764 3 1 +2.1713 iter: 75 02:40:06 -5.29 -3.37 -512.848783 2 1 +2.1523 iter: 76 02:41:09 -5.35 -3.43 -512.851918 2 1 +2.1276 iter: 77 02:42:12 -5.44 -3.44 -512.853063 2 1 +2.1159 iter: 78 02:43:15 -5.67 -3.45 -512.853274 2 1 +2.1094 iter: 79 02:44:18 -4.82 -3.44 -512.908023 3 1 +2.1699 iter: 80 02:45:21 -4.54 -2.79 -512.849951 3 1 +2.1620 iter: 81 02:46:24 -5.15 -3.52 -512.853081 2 1 +2.1439 iter: 82 02:47:27 -5.28 -3.52 -512.857888 2 1 +2.1222 iter: 83 02:48:30 -4.98 -3.51 -512.872278 3 1 +2.1057 iter: 84 02:49:33 -5.12 -3.65 -512.868487 3 1 +2.1076 iter: 85 02:50:36 -5.35 -3.36 -512.871856 2 1 +2.1084 iter: 86 02:51:39 -4.79 -3.46 -512.853925 3 1 +2.1101 iter: 87 02:52:42 -4.71 -3.11 -512.879673 3 1 +2.0753 iter: 88 02:53:45 -5.03 -3.18 -512.884747 3 1 +2.0824 iter: 89 02:54:48 -5.03 -3.08 -512.885681 3 1 +2.1306 iter: 90 02:55:51 -4.15 -3.29 -512.972848 3 1 +2.2541 iter: 91 02:56:54 -4.20 -2.50 -512.858759 2 1 +2.2612 iter: 92 02:57:57 -4.65 -3.13 -512.869446 3 1 +2.3215 iter: 93 02:59:00 -4.41 -3.25 -512.880074 3 1 +2.2688 iter: 94 03:00:03 -4.69 -3.41 -512.888630 3 1 +2.3101 iter: 95 03:01:06 -4.96 -3.47 -512.890324 3 1 +2.3391 iter: 96 03:02:09 -4.98 -3.31 -512.896634 3 1 +2.3624 iter: 97 03:03:12 -4.65 -3.39 -512.886493 3 1 +2.4912 iter: 98 03:04:15 -5.02 -3.35 -512.890984 3 1 +2.5309 iter: 99 03:05:18 -5.12 -3.37 -512.897706 3 1 +2.5712 iter: 100 03:06:21 -5.13 -3.54 -512.898395 2 1 +2.5850 iter: 101 03:07:24 -5.46 -3.81 -512.899011 2 1 +2.6002 iter: 102 03:08:27 -5.81 -3.85 -512.900471 2 1 +2.6189 iter: 103 03:09:30 -6.11 -3.86 -512.900271 2 1 +2.6175 iter: 104 03:10:33 -5.90 -3.84 -512.906412 2 1 +2.6553 iter: 105 03:11:35 -5.72 -3.55 -512.905529 2 1 +2.6994 iter: 106 03:12:38 -5.91 -3.92 -512.903814 2 1 +2.7025 iter: 107 03:13:41 -6.34 -3.90 -512.903800 2 1 +2.7011 iter: 108 03:14:44 -6.60 -3.88 -512.904117 2 1 +2.7037 iter: 109 03:15:46 -6.13 -3.86 -512.907810 2 1 +2.7436 iter: 110 03:16:49 -5.62 -3.99 -512.913649 2 1 +2.8268 iter: 111 03:17:52 -5.57 -4.20 -512.913777 2 1 +2.8573 iter: 112 03:18:55 -5.71 -3.87 -512.913507 2 1 +2.8676 iter: 113 03:19:58 -5.87 -3.66 -512.911823 2 1 +2.8418 iter: 114 03:21:01 -5.71 -3.56 -512.918456 2 1 +2.9163 iter: 115 03:22:04 -5.29 -3.60 -512.925508 3 1 +3.0231 iter: 116 03:23:06 -5.40 -3.92 -512.926253 2 1 +3.0425 iter: 117 03:24:09 -5.59 -4.10 -512.927431 2 1 +3.0707 iter: 118 03:25:12 -5.33 -4.12 -512.932648 2 1 +3.1847 iter: 119 03:26:15 -5.37 -3.97 -512.934065 2 1 +3.2260 iter: 120 03:27:17 -5.64 -3.95 -512.934373 2 1 +3.2421 iter: 121 03:28:20 -5.90 -3.95 -512.932217 2 1 +3.2218 iter: 122 03:29:23 -5.66 -3.70 -512.929459 2 1 +3.1546 iter: 123 03:30:26 -5.54 -3.91 -512.924920 2 1 +3.0971 iter: 124 03:31:29 -5.58 -4.00 -512.929478 2 1 +3.1541 iter: 125 03:32:32 -6.21 -3.96 -512.927628 2 1 +3.1345 iter: 126 03:33:34 -6.57 -4.01 -512.929727 2 1 +3.1606 iter: 127 03:34:37 -5.98 -3.96 -512.933747 2 1 +3.2045 iter: 128 03:35:40 -6.19 -3.90 -512.932266 2 1 +3.2090 iter: 129 03:36:43 -6.54 -4.09 -512.931739 2 1 +3.2077 iter: 130 03:37:45 -6.65 -4.05 -512.930522 2 1 +3.1932 iter: 131 03:38:48 -6.45 -3.89 -512.933346 2 1 +3.2094 iter: 132 03:39:51 -6.36 -4.12 -512.933865 2 1 +3.2215 iter: 133 03:40:54 -5.85 -3.86 -512.938162 2 1 +3.2820 iter: 134 03:41:56 -5.61 -3.82 -512.933236 2 1 +3.2246 iter: 135 03:42:59 -5.83 -3.88 -512.938665 2 1 +3.2690 iter: 136 03:44:02 -5.73 -4.02 -512.941391 2 1 +3.3246 iter: 137 03:45:05 -5.56 -3.67 -512.944799 2 1 +3.3792 iter: 138 03:46:08 -5.54 -3.59 -512.946858 2 1 +3.4224 iter: 139 03:47:11 -5.62 -3.64 -512.949304 2 1 +3.4664 iter: 140 03:48:13 -5.11 -3.59 -512.938660 2 1 +3.3421 iter: 141 03:49:16 -5.15 -3.57 -512.949507 2 1 +3.4255 iter: 142 03:50:19 -4.67 -3.84 -512.956049 3 1 +3.6165 iter: 143 03:51:22 -4.91 -3.80 -512.959709 2 1 +3.6595 iter: 144 03:52:25 -5.01 -3.72 -512.962802 2 1 +3.7224 iter: 145 03:53:27 -5.33 -3.77 -512.963778 2 1 +3.7456 iter: 146 03:54:30 -5.79 -3.75 -512.963083 2 1 +3.7334 iter: 147 03:55:33 -6.11 -3.75 -512.964947 2 1 +3.7315 iter: 148 03:56:36 -5.33 -3.90 -512.958791 2 1 +3.6521 iter: 149 03:57:38 -5.64 -3.81 -512.959421 2 1 +3.6333 iter: 150 03:58:41 -4.93 -3.89 -512.962614 3 1 +3.7596 iter: 151 03:59:44 -5.30 -3.84 -512.965878 2 1 +3.7869 iter: 152 04:00:46 -5.22 -3.88 -512.967718 2 1 +3.8517 iter: 153 04:01:49 -4.67 -3.85 -512.959990 3 1 +3.7000 iter: 154 04:02:52 -5.24 -3.74 -512.963725 2 1 +3.7237 iter: 155 04:03:55 -5.92 -3.83 -512.962394 2 1 +3.7111 iter: 156 04:04:57 -5.55 -3.88 -512.960173 2 1 +3.6773 iter: 157 04:06:00 -5.19 -3.30 -512.964731 2 1 +3.7273 iter: 158 04:07:03 -5.25 -3.89 -512.966388 2 1 +3.7787 iter: 159 04:08:06 -4.99 -3.91 -512.967477 2 1 +3.8628 iter: 160 04:09:08 -5.32 -3.96 -512.970218 2 1 +3.8720 iter: 161 04:10:11 -5.60 -3.91 -512.970471 2 1 +3.8624 iter: 162 04:11:14 -5.94 -3.97 -512.969073 2 1 +3.8502 iter: 163 04:12:16 -6.36 -3.88 -512.969639 2 1 +3.8426 iter: 164 04:13:19 -6.57 -4.02 -512.970332 2 1 +3.8509 iter: 165 04:14:22 -6.55 -3.91 -512.970045 2 1 +3.8307 iter: 166 04:15:25 -6.65 -3.92 -512.969469 2 1 +3.8372 iter: 167 04:16:28 -5.65 -3.96 -512.966762 2 1 +3.7617 iter: 168 04:17:31 -5.62 -3.93 -512.966234 3 1 +3.7241 iter: 169 04:18:34 -5.57 -4.19 -512.965048 2 1 +3.6766 iter: 170 04:19:37 -5.56 -4.45 -512.962818 2 1 +3.6255 iter: 171 04:20:40 -5.97 -4.33 -512.963684 2 1 +3.6190 iter: 172 04:21:43 -6.38 -4.65 -512.964115 2 1 +3.6248 iter: 173 04:22:45 -6.68 -4.68 -512.964393 2 1 +3.6360 iter: 174 04:23:48 -6.66 -4.44 -512.965283 2 1 +3.6483 iter: 175 04:24:51 -7.01 -4.56 -512.965287 2 1 +3.6479 iter: 176 04:25:54 -7.38 -4.66 -512.965198 2 1 +3.6424 iter: 177 04:26:57 -8.01 -4.71 -512.965157 2 1 +3.6397 Converged after 177 iterations. Dipole moment: (-53.366870, -40.190153, -0.293516) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.647232) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002117) 1 O ( 0.000000, 0.000000, 0.024279) 2 O ( 0.000000, 0.000000, -0.003332) 3 O ( 0.000000, 0.000000, -0.003328) 4 O ( 0.000000, 0.000000, -0.006487) 5 O ( 0.000000, 0.000000, -0.000577) 6 O ( 0.000000, 0.000000, 0.000369) 7 O ( 0.000000, 0.000000, 0.000343) 8 O ( 0.000000, 0.000000, -0.002192) 9 O ( 0.000000, 0.000000, -0.011687) 10 O ( 0.000000, 0.000000, 0.005202) 11 O ( 0.000000, 0.000000, 0.005291) 12 O ( 0.000000, 0.000000, -0.038894) 13 O ( 0.000000, 0.000000, 0.001528) 14 O ( 0.000000, 0.000000, 0.002164) 15 O ( 0.000000, 0.000000, 0.024098) 16 O ( 0.000000, 0.000000, -0.003013) 17 O ( 0.000000, 0.000000, -0.003014) 18 O ( 0.000000, 0.000000, -0.020219) 19 O ( 0.000000, 0.000000, -0.003583) 20 O ( 0.000000, 0.000000, 0.000126) 21 O ( 0.000000, 0.000000, 0.000113) 22 O ( 0.000000, 0.000000, 0.005549) 23 O ( 0.000000, 0.000000, -0.007128) 24 O ( 0.000000, 0.000000, 0.000915) 25 O ( 0.000000, 0.000000, 0.001114) 26 O ( 0.000000, 0.000000, 0.031491) 27 O ( 0.000000, 0.000000, 0.031701) 28 O ( 0.000000, 0.000000, 0.001165) 29 O ( 0.000000, 0.000000, 0.023427) 30 O ( 0.000000, 0.000000, -0.003082) 31 O ( 0.000000, 0.000000, -0.003082) 32 O ( 0.000000, 0.000000, -0.007784) 33 O ( 0.000000, 0.000000, -0.000597) 34 O ( 0.000000, 0.000000, -0.000173) 35 O ( 0.000000, 0.000000, -0.000180) 36 O ( 0.000000, 0.000000, 0.094761) 37 O ( 0.000000, 0.000000, 0.043083) 38 O ( 0.000000, 0.000000, 0.000574) 39 O ( 0.000000, 0.000000, 0.000709) 40 O ( 0.000000, 0.000000, 0.147747) 41 O ( 0.000000, 0.000000, 0.019827) 42 O ( 0.000000, 0.000000, 0.019901) 43 O ( 0.000000, 0.000000, 0.122715) 44 O ( 0.000000, 0.000000, 0.121587) 45 O ( 0.000000, 0.000000, 0.122923) 46 Ru ( 0.000000, 0.000000, -0.049600) 47 Ru ( 0.000000, 0.000000, 0.464292) 48 Ru ( 0.000000, 0.000000, -0.047838) 49 Ru ( 0.000000, 0.000000, 0.004336) 50 Ru ( 0.000000, 0.000000, 0.015532) 51 Ru ( 0.000000, 0.000000, -0.159198) 52 Ru ( 0.000000, 0.000000, 0.007469) 53 Ru ( 0.000000, 0.000000, -0.129758) 54 Ru ( 0.000000, 0.000000, -0.049510) 55 Ru ( 0.000000, 0.000000, 0.477698) 56 Ru ( 0.000000, 0.000000, -0.033291) 57 Ru ( 0.000000, 0.000000, 0.009879) 58 Ru ( 0.000000, 0.000000, 0.153823) 59 Ru ( 0.000000, 0.000000, -0.178675) 60 Ru ( 0.000000, 0.000000, -0.004420) 61 Ru ( 0.000000, 0.000000, -0.050485) 62 Ru ( 0.000000, 0.000000, 0.510820) 63 Ru ( 0.000000, 0.000000, -0.035399) 64 Ru ( 0.000000, 0.000000, 0.012273) 65 Ru ( 0.000000, 0.000000, -0.060793) 66 Ru ( 0.000000, 0.000000, 0.001087) 67 O ( 0.000000, 0.000000, -0.034622) 68 O ( 0.000000, 0.000000, -0.015953) 69 O ( 0.000000, 0.000000, 0.001601) 70 Ni ( 0.000000, 0.000000, 0.187066) 71 Ni ( 0.000000, 0.000000, 0.706989) 72 Ni ( 0.000000, 0.000000, 0.858887) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.966528 Potential: -539.123408 External: +0.000000 XC: -383.841992 Entropy (-ST): -1.567798 Local: +23.817614 -------------------------- Free energy: -513.749056 Extrapolated: -512.965157 Dipole-layer corrected work functions: 5.652300, 6.542802 eV Spin contamination: 1.263526 electrons Fermi level: -6.09755 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25376 0.27555 -6.05866 0.13466 0 338 -6.21930 0.25721 -6.04043 0.12032 0 339 -6.18813 0.23738 -5.98250 0.08013 0 340 -6.10561 0.17338 -5.97504 0.07568 1 337 -6.26958 0.28272 -6.09648 0.16578 1 338 -6.23324 0.26508 -6.00593 0.09525 1 339 -6.21952 0.25733 -5.98517 0.08177 1 340 -6.13203 0.19512 -5.93174 0.05334 No gap Forces in eV/Ang: 0 O -0.00001 0.05612 -0.36333 1 O 0.00056 -0.02624 0.44471 2 O -0.46953 -0.00334 -0.67018 3 O 0.46966 -0.00334 -0.66998 4 O -0.00058 -0.00907 0.00359 5 O 0.00065 0.11519 0.11829 6 O -0.01086 0.00377 -0.06155 7 O 0.00995 0.00408 -0.06432 8 O -0.00404 -0.04495 0.01804 9 O -0.00214 -0.01616 -0.00480 10 O -0.00363 -0.01136 0.00211 11 O -0.00011 -0.01105 0.00122 12 O -0.00798 0.01156 0.01247 13 O -0.01048 -0.00469 0.01229 14 O -0.00027 -0.02650 -0.38595 15 O 0.00051 -0.00063 0.41791 16 O -0.47100 0.00242 -0.67039 17 O 0.47123 0.00235 -0.67027 18 O 0.00019 -0.01914 0.00541 19 O 0.00043 -0.02747 0.57181 20 O -0.02870 0.00022 -0.07430 21 O 0.02769 -0.00024 -0.07724 22 O -0.00510 0.00458 -0.01315 23 O -0.00268 0.00307 -0.00374 24 O 0.00109 -0.01081 -0.00428 25 O -0.00333 -0.01071 0.00067 26 O -0.00419 0.01345 0.00916 27 O -0.01099 0.01202 0.01156 28 O 0.00002 -0.02426 -0.35102 29 O 0.00096 0.03658 0.45233 30 O -0.47443 -0.00021 -0.66735 31 O 0.47448 -0.00016 -0.66723 32 O -0.00119 -0.01500 0.00044 33 O -0.00135 -0.03879 0.31468 34 O -0.06804 0.00931 -0.00310 35 O 0.06692 0.00963 -0.00573 36 O -0.00223 0.00034 0.00924 37 O -0.00855 -0.01262 0.00273 38 O 0.00255 -0.00976 0.01362 39 O -0.00426 -0.00774 0.02104 40 O 0.00087 -0.00843 0.00311 41 O -0.00228 -0.01959 0.01056 42 O -0.02088 -0.01892 0.00676 43 O 0.00014 -0.00185 1.49853 44 O 0.00018 0.00264 1.50627 45 O 0.00013 -0.00254 1.50704 46 Ru 0.00001 0.00508 1.65609 47 Ru -0.00056 -0.01359 -2.44737 48 Ru -0.00157 0.07085 0.32939 49 Ru 0.00116 0.12903 -0.29142 50 Ru -0.00316 0.00035 -0.00350 51 Ru -0.00074 -0.01151 -0.01380 52 Ru -0.00030 -0.00140 0.02964 53 Ru -0.00531 0.03968 0.00437 54 Ru 0.00003 0.00050 1.67860 55 Ru -0.00073 0.00609 -2.44728 56 Ru -0.00142 0.04107 0.30049 57 Ru 0.00083 -0.01816 -0.28496 58 Ru -0.00132 -0.01019 -0.01612 59 Ru 0.00156 -0.01670 0.00040 60 Ru -0.00112 0.00263 0.03678 61 Ru -0.00003 -0.00720 1.64400 62 Ru -0.00067 0.00350 -2.44506 63 Ru -0.00300 -0.11373 0.37340 64 Ru 0.00092 -0.11929 -0.44233 65 Ru -0.00393 0.00878 -0.00595 66 Ru -0.00094 0.00182 -0.01353 67 O -0.00961 -0.00081 -0.01554 68 O 0.00408 -0.04857 0.00085 69 O -0.00326 -0.00350 0.00073 70 Ni -0.00489 0.00770 0.04257 71 Ni -0.00222 -0.00103 0.00899 72 Ni -0.00160 0.00753 -0.01025 Writing to Ni-ABC23-re-re.gpw (mode='') Timing: incl. excl. ----------------------------------------------------------- Forces: 15.972 15.972 0.1% | Hamiltonian: 0.697 0.000 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: 0.329 0.329 0.0% | Hartree integrate/restrict: 0.008 0.008 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.178 0.059 0.0% | Communicate bwd 0: 0.021 0.021 0.0% | Communicate bwd 1: 0.024 0.024 0.0% | Communicate fwd 0: 0.022 0.022 0.0% | Communicate fwd 1: 0.028 0.028 0.0% | fft: 0.011 0.011 0.0% | fft2: 0.013 0.013 0.0% | XC 3D grid: 0.179 0.179 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 48.871 4.245 0.0% | LCAO eigensolver: 22.015 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.574 6.574 0.1% | Orbital Layouts: 15.348 15.348 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.387 19.387 0.2% | Set positions (LCAO WFS): 3.224 2.545 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: 0.344 0.344 0.0% | mktci: 0.329 0.329 0.0% | SCF-cycle: 11139.135 0.465 0.0% | Davidson: 10987.670 1884.968 16.8% |------| Apply hamiltonian: 293.104 293.104 2.6% || Subspace diag: 1591.890 0.109 0.0% | calc_h_matrix: 629.266 427.398 3.8% |-| Apply hamiltonian: 201.868 201.868 1.8% || diagonalize: 119.289 119.289 1.1% | rotate_psi: 843.225 843.225 7.5% |--| calc. matrices: 4581.698 3302.637 29.4% |-----------| Apply hamiltonian: 1279.061 1279.061 11.4% |----| diagonalize: 961.436 961.436 8.6% |--| rotate_psi: 1674.574 1674.574 14.9% |-----| Density: 24.846 0.006 0.0% | Atomic density matrices: 3.972 3.972 0.0% | Mix: 1.367 1.367 0.0% | Multipole moments: 0.384 0.384 0.0% | Pseudo density: 19.117 19.112 0.2% | Symmetrize density: 0.005 0.005 0.0% | Hamiltonian: 118.786 0.070 0.0% | Atomic: 0.098 0.096 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.108 0.108 0.0% | Communicate: 54.931 54.931 0.5% | Hartree integrate/restrict: 1.270 1.270 0.0% | Poisson: 30.454 10.732 0.1% | Communicate bwd 0: 3.712 3.712 0.0% | Communicate bwd 1: 4.143 4.143 0.0% | Communicate fwd 0: 3.386 3.386 0.0% | Communicate fwd 1: 4.149 4.149 0.0% | fft: 2.017 2.017 0.0% | fft2: 2.316 2.316 0.0% | XC 3D grid: 31.753 31.753 0.3% | vbar: 0.102 0.102 0.0% | Orthonormalize: 7.367 0.001 0.0% | calc_s_matrix: 1.020 1.020 0.0% | inverse-cholesky: 3.989 3.989 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 2.357 2.357 0.0% | Set symmetry: 0.002 0.002 0.0% | Other: 10.172 10.172 0.1% | ----------------------------------------------------------- Total: 11214.849 100.0% Memory usage: 498.26 MiB Date: Thu Jun 16 04:27:20 2022