___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node438.cluster Date: Sat Nov 5 06:36:29 2022 Arch: x86_64 Pid: 39630 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: eigensolver: {name: dav, niter: 3} 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} 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 Reference energy: -2814583.819745 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: 4e-08 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=3, 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]. XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.80 MiB Calculator: 191.98 MiB Density: 6.04 MiB Arrays: 1.64 MiB Localized functions: 3.93 MiB Mixer: 0.47 MiB Hamiltonian: 1.48 MiB Arrays: 1.22 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 184.46 MiB Arrays psit_nG: 117.28 MiB Eigensolver: 66.11 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 509 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set O ONi O O O Ru Oi O O O O RuO Ni O Ru Ou O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 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 3.195636 0.002814 16.409637 ( 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 0.011663 -0.008857 19.573361 ( 0.0000, 0.0000, 0.0000) 9 O 3.223494 0.004499 18.917491 ( 0.0000, 0.0000, 0.0000) 10 O 1.226018 1.546823 17.653306 ( 0.0000, 0.0000, 0.0000) 11 O 5.123454 1.567134 17.661988 ( 0.0000, 0.0000, 0.0000) 12 O 0.068880 -0.007081 21.942978 ( 0.0000, 0.0000, 0.0000) 13 O 4.507485 1.557766 20.884426 ( 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 3.185429 3.111030 16.413987 ( 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 0.075571 3.128435 19.567513 ( 0.0000, 0.0000, 0.0000) 23 O 3.152564 3.150835 18.955504 ( 0.0000, 0.0000, 0.0000) 24 O 1.231514 4.662712 17.616776 ( 0.0000, 0.0000, 0.0000) 25 O 5.130926 4.661280 17.660977 ( 0.0000, 0.0000, 0.0000) 26 O 0.265280 3.189037 21.900103 ( 0.0000, 0.0000, 0.0000) 27 O 4.405278 4.671363 20.713704 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 3.185393 6.214105 16.410711 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 0.085675 6.188207 19.569316 ( 0.0000, 0.0000, 0.0000) 37 O 3.162532 6.192445 18.939365 ( 0.0000, 0.0000, 0.0000) 38 O 1.225196 7.777693 17.651440 ( 0.0000, 0.0000, 0.0000) 39 O 5.120359 7.756280 17.663457 ( 0.0000, 0.0000, 0.0000) 40 O 0.223023 6.144405 21.912137 ( 0.0000, 0.0000, 0.0000) 41 O 4.522781 7.726406 20.879954 ( 0.0000, 0.0000, 0.0000) 42 O 2.076926 7.813483 20.771690 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.031552 -0.000444 17.692064 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.163290 1.537831 17.689198 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269790 -0.042670 21.163288 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.021437 3.107982 17.676470 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.167232 4.665479 17.667447 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.242737 3.001965 20.980633 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.022974 6.215277 17.676208 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.155363 7.785286 17.685413 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.313735 6.231974 21.004039 ( 0.0000, 0.0000, 0.0000) 67 O 2.926999 5.963390 22.615394 ( 0.0000, 0.0000, 0.0000) 68 O 3.010056 3.397316 22.593920 ( 0.0000, 0.0000, 0.0000) 69 O 3.259584 -0.023670 22.844456 ( 0.0000, 0.0000, 0.0000) 70 O 2.060216 1.465538 20.802179 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.102105 7.754406 20.800519 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003300 4.661794 20.775674 ( 0.0000, 0.0000, 1.1000) 73 Ni 0.084274 1.552683 20.799388 ( 0.0000, 0.0000, 1.1000) 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 32.844456 164 0.2003 Lengths: 6.395400 9.326144 32.844456 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1981 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:38:04 +0.25 +inf -654.357304 3 1 +0.3501 iter: 2 06:39:19 -1.03 -0.99 -620.580788 35 1 +0.4344 iter: 3 06:40:35 -1.12 -1.03 -641.141583 32 1 -0.0803 iter: 4 06:41:51 -1.18 -1.07 -573.646256 34 1 +0.0972 iter: 5 06:43:08 -1.75 -1.16 -534.110852 35 1 +0.1587 iter: 6 06:44:24 -2.20 -1.30 -532.827770 35 1 +0.1029 iter: 7 06:45:41 -2.75 -1.30 -528.008948 4 1 +0.0628 iter: 8 06:46:57 -2.74 -1.36 -524.043140 3 1 +0.1711 iter: 9 06:48:14 -2.57 -1.39 -521.489625 3 1 +0.0455 iter: 10 06:49:31 -2.03 -1.44 -517.284999 4 1 +0.1426 iter: 11 06:50:47 -2.91 -1.54 -516.789497 3 1 +0.0993 iter: 12 06:52:04 -2.74 -1.56 -517.492651 4 1 +0.0297 iter: 13 06:53:20 -3.21 -1.58 -516.245796 3 1 +0.0782 iter: 14 06:54:36 -3.30 -1.62 -515.967048 3 1 +0.1141 iter: 15 06:55:53 -3.47 -1.66 -516.042882 3 1 +0.1211 iter: 16 06:57:09 -3.14 -1.70 -516.401739 3 1 +0.1581 iter: 17 06:58:26 -3.72 -1.75 -516.199043 3 1 +0.1774 iter: 18 06:59:42 -3.15 -1.81 -516.578782 3 1 +0.2408 iter: 19 07:00:59 -3.22 -1.93 -516.692485 3 1 +0.1728 iter: 20 07:02:15 -3.33 -2.06 -516.711467 3 1 +0.0862 iter: 21 07:03:32 -3.39 -2.10 -517.772190 4 1 +0.0835 iter: 22 07:04:48 -3.49 -1.91 -516.429928 3 1 +0.1487 iter: 23 07:06:05 -3.95 -2.16 -516.376161 3 1 +0.1916 iter: 24 07:07:21 -3.80 -2.16 -516.265525 3 1 +0.1071 iter: 25 07:08:37 -4.14 -2.19 -516.216420 3 1 +0.0956 iter: 26 07:09:54 -4.35 -2.20 -516.189670 2 1 +0.0817 iter: 27 07:11:10 -4.84 -2.22 -516.181982 3 1 +0.1375 iter: 28 07:12:26 -3.90 -2.22 -516.103637 3 1 +0.0986 iter: 29 07:13:43 -4.80 -2.27 -516.097991 2 1 +0.1307 iter: 30 07:15:00 -4.47 -2.28 -516.124196 2 1 +0.2059 iter: 31 07:16:16 -4.65 -2.26 -516.048342 3 1 +0.1991 iter: 32 07:17:32 -3.80 -2.35 -515.997726 4 1 +0.2797 iter: 33 07:18:49 -4.53 -2.55 -515.997107 3 1 +0.3171 iter: 34 07:20:05 -4.63 -2.57 -516.090794 2 1 +0.1521 iter: 35 07:21:22 -4.85 -2.43 -515.971987 3 1 +0.3079 iter: 36 07:22:38 -5.33 -2.70 -515.968347 3 1 +0.3124 iter: 37 07:23:55 -5.53 -2.73 -515.969740 2 1 +0.3678 iter: 38 07:25:11 -5.33 -2.74 -515.963855 3 1 +0.2687 iter: 39 07:26:28 -5.09 -2.80 -515.963112 3 1 +0.2599 iter: 40 07:27:44 -5.59 -2.87 -515.962257 2 1 +0.3361 iter: 41 07:29:01 -5.61 -2.91 -515.966393 2 1 +0.5103 iter: 42 07:30:18 -5.75 -2.87 -515.961349 2 1 +0.3879 iter: 43 07:31:34 -5.47 -2.97 -515.962993 2 1 +0.5477 iter: 44 07:32:50 -5.48 -3.12 -515.961471 3 1 +0.2447 iter: 45 07:34:07 -5.59 -3.14 -515.965549 2 1 +0.0732 iter: 46 07:35:23 -5.74 -3.06 -515.961209 2 1 +0.3249 iter: 47 07:36:39 -6.03 -3.26 -515.962249 2 1 +0.3338 iter: 48 07:37:56 -4.79 -3.29 -515.959938 2 1 +0.3533 iter: 49 07:39:12 -5.53 -3.29 -515.959911 2 1 +0.4600 iter: 50 07:40:29 -5.20 -3.52 -515.959209 2 1 +0.0805 iter: 51 07:41:45 -6.07 -3.50 -515.958815 2 1 +0.2308 iter: 52 07:43:01 -6.15 -3.72 -515.958832 2 1 +0.1330 iter: 53 07:44:18 -6.20 -3.77 -515.959341 2 1 +0.3175 iter: 54 07:45:34 -6.00 -3.78 -515.959420 2 1 +0.1590 iter: 55 07:46:50 -6.07 -3.83 -515.960167 2 1 +0.3887 iter: 56 07:48:07 -5.89 -3.73 -515.960436 2 1 +0.2010 iter: 57 07:49:23 -5.96 -3.85 -515.961366 2 1 +0.4703 iter: 58 07:50:39 -5.75 -3.89 -515.962145 2 1 +0.2551 iter: 59 07:51:55 -5.63 -3.85 -515.963636 2 1 +0.6329 iter: 60 07:53:12 -5.53 -3.86 -515.965279 2 1 +0.3721 iter: 61 07:54:28 -5.43 -3.87 -515.967292 2 1 +0.8314 iter: 62 07:55:44 -5.42 -3.84 -515.970409 2 1 +0.5993 iter: 63 07:57:00 -5.11 -3.78 -515.973632 2 1 +1.1540 iter: 64 07:58:16 -5.23 -3.64 -515.978946 2 1 +0.9559 iter: 65 07:59:33 -4.96 -3.62 -515.983533 2 1 +1.5251 iter: 66 08:00:49 -5.06 -3.58 -515.992040 2 1 +1.3205 iter: 67 08:02:05 -5.27 -3.37 -515.998795 2 1 +1.7840 iter: 68 08:03:22 -4.99 -3.57 -516.006863 2 1 +1.4521 iter: 69 08:04:38 -4.85 -3.44 -516.020542 2 1 +2.1481 iter: 70 08:05:54 -5.21 -3.32 -516.035185 2 1 +2.1040 iter: 71 08:07:11 -4.94 -3.24 -516.059042 2 1 +2.2613 iter: 72 08:08:27 -4.34 -3.19 -516.085185 2 1 +2.3898 iter: 73 08:09:43 -5.30 -3.15 -516.079951 2 1 +2.3368 iter: 74 08:10:59 -5.12 -3.18 -516.106218 3 1 +2.2298 iter: 75 08:12:15 -5.19 -2.83 -516.079353 3 1 +2.3681 iter: 76 08:13:32 -5.47 -3.09 -516.078349 2 1 +2.4493 iter: 77 08:14:48 -4.52 -3.17 -516.079373 3 1 +2.6285 iter: 78 08:16:04 -5.32 -3.27 -516.082018 2 1 +2.4649 iter: 79 08:17:20 -4.61 -3.27 -516.074228 2 1 +2.7996 iter: 80 08:18:36 -4.96 -3.34 -516.074526 2 1 +2.8799 iter: 81 08:19:53 -4.85 -3.33 -516.077752 2 1 +2.9139 iter: 82 08:21:09 -5.58 -3.18 -516.075816 2 1 +2.8453 iter: 83 08:22:25 -5.30 -3.32 -516.075068 3 1 +2.7740 iter: 84 08:23:41 -5.97 -3.35 -516.073688 2 1 +2.8480 iter: 85 08:24:58 -5.84 -3.34 -516.078262 2 1 +2.8802 iter: 86 08:26:14 -5.84 -3.22 -516.074274 2 1 +2.7768 iter: 87 08:27:30 -6.17 -3.36 -516.074957 2 1 +2.7188 iter: 88 08:28:47 -5.97 -3.39 -516.072926 2 1 +2.8459 iter: 89 08:30:03 -5.89 -3.42 -516.072380 2 1 +2.9276 iter: 90 08:31:19 -6.19 -3.46 -516.072824 2 1 +2.9442 iter: 91 08:32:36 -6.28 -3.46 -516.073695 2 1 +2.9244 iter: 92 08:33:52 -7.30 -3.46 -516.073423 2 1 +2.9295 iter: 93 08:35:08 -6.17 -3.46 -516.075091 2 1 +2.9086 iter: 94 08:36:24 -6.11 -3.47 -516.073240 2 1 +2.9183 iter: 95 08:37:41 -6.28 -3.48 -516.073256 2 1 +2.8963 iter: 96 08:38:57 -6.51 -3.56 -516.074021 2 1 +2.8732 iter: 97 08:40:14 -6.76 -3.57 -516.073710 2 1 +2.8673 iter: 98 08:41:30 -6.42 -3.58 -516.075069 2 1 +2.8406 iter: 99 08:42:47 -6.29 -3.58 -516.074105 2 1 +2.8657 iter: 100 08:44:03 -6.62 -3.74 -516.073902 2 1 +2.8906 iter: 101 08:45:19 -6.28 -3.79 -516.074850 2 1 +2.8888 iter: 102 08:46:36 -5.69 -3.94 -516.073276 2 1 +2.8650 iter: 103 08:47:52 -5.87 -3.96 -516.074832 2 1 +2.8529 iter: 104 08:49:09 -6.57 -4.02 -516.075143 2 1 +2.8260 iter: 105 08:50:25 -6.80 -4.00 -516.074970 2 1 +2.8764 iter: 106 08:51:42 -6.63 -4.03 -516.075568 2 1 +2.8881 iter: 107 08:52:58 -7.26 -4.02 -516.075599 2 1 +2.8567 iter: 108 08:54:14 -6.53 -4.03 -516.076325 2 1 +2.8746 iter: 109 08:55:31 -6.49 -3.99 -516.075913 2 1 +2.8172 iter: 110 08:56:47 -6.40 -4.03 -516.076795 2 1 +2.8151 iter: 111 08:58:04 -6.05 -3.99 -516.075849 2 1 +2.7812 iter: 112 08:59:20 -6.10 -4.03 -516.076971 2 1 +2.7610 iter: 113 09:00:37 -5.97 -3.99 -516.075941 2 1 +2.7441 iter: 114 09:01:53 -5.86 -4.01 -516.077174 2 1 +2.7077 iter: 115 09:03:09 -5.73 -3.95 -516.076220 2 1 +2.7006 iter: 116 09:04:26 -5.74 -3.98 -516.078013 2 1 +2.6434 iter: 117 09:05:42 -4.91 -3.95 -516.075605 2 1 +2.7378 iter: 118 09:06:59 -5.46 -3.87 -516.078052 2 1 +2.6102 iter: 119 09:08:15 -4.97 -3.93 -516.075601 2 1 +2.7365 iter: 120 09:09:32 -5.63 -3.89 -516.077951 2 1 +2.5826 iter: 121 09:10:48 -5.01 -3.73 -516.075137 2 1 +2.8135 iter: 122 09:12:04 -5.87 -3.85 -516.078007 2 1 +2.7101 iter: 123 09:13:20 -5.28 -3.75 -516.073111 2 1 +2.9876 iter: 124 09:14:36 -6.10 -3.85 -516.074163 2 1 +2.9752 iter: 125 09:15:53 -5.26 -3.85 -516.071207 2 1 +2.9884 iter: 126 09:17:09 -5.46 -3.71 -516.071050 2 1 +2.9620 iter: 127 09:18:25 -5.70 -3.72 -516.071857 2 1 +2.9443 iter: 128 09:19:42 -6.38 -3.93 -516.072742 2 1 +2.8963 iter: 129 09:20:58 -5.59 -3.97 -516.070030 2 1 +3.1037 iter: 130 09:22:14 -6.31 -3.92 -516.071282 2 1 +3.0591 iter: 131 09:23:31 -6.53 -3.99 -516.070622 2 1 +3.1172 iter: 132 09:24:47 -6.20 -3.89 -516.071939 2 1 +3.0666 iter: 133 09:26:04 -6.42 -3.95 -516.071339 2 1 +3.1361 iter: 134 09:27:20 -6.02 -3.93 -516.073382 2 1 +3.0625 iter: 135 09:28:36 -6.48 -3.97 -516.072873 2 1 +3.1313 iter: 136 09:29:55 -6.13 -3.97 -516.074007 2 1 +3.0484 iter: 137 09:31:11 -6.42 -4.02 -516.074663 2 1 +3.1047 iter: 138 09:32:28 -5.85 -3.90 -516.074662 2 1 +2.9548 iter: 139 09:33:44 -6.27 -4.14 -516.075629 2 1 +2.9629 iter: 140 09:35:00 -5.61 -4.04 -516.074135 2 1 +2.8928 iter: 141 09:36:16 -6.12 -4.25 -516.075624 2 1 +2.8622 iter: 142 09:37:33 -5.07 -4.18 -516.072016 2 1 +2.9202 iter: 143 09:38:49 -6.13 -4.16 -516.073573 2 1 +2.8464 iter: 144 09:40:05 -5.13 -4.18 -516.069601 2 1 +3.0743 iter: 145 09:41:22 -6.13 -4.02 -516.070667 2 1 +3.0434 iter: 146 09:42:38 -6.82 -3.99 -516.070114 2 1 +3.0550 iter: 147 09:43:54 -6.83 -4.04 -516.070071 2 1 +3.0523 iter: 148 09:45:10 -5.85 -3.98 -516.071280 2 1 +3.0336 iter: 149 09:46:26 -6.35 -4.14 -516.071542 2 1 +3.0236 iter: 150 09:47:43 -6.03 -3.97 -516.072185 2 1 +3.0174 iter: 151 09:48:59 -6.65 -4.17 -516.072639 2 1 +2.9992 iter: 152 09:50:15 -6.69 -4.11 -516.073053 2 1 +2.9989 iter: 153 09:51:32 -6.36 -4.15 -516.073386 2 1 +2.9648 iter: 154 09:52:48 -6.07 -3.91 -516.073767 2 1 +2.9711 iter: 155 09:54:04 -6.71 -4.07 -516.074107 2 1 +2.9347 iter: 156 09:55:20 -6.41 -4.27 -516.074804 2 1 +2.9122 iter: 157 09:56:36 -5.59 -4.18 -516.072947 2 1 +2.9640 iter: 158 09:57:53 -6.64 -4.41 -516.073725 2 1 +2.9246 iter: 159 09:59:09 -6.92 -4.42 -516.073048 2 1 +2.9649 iter: 160 10:00:30 -6.50 -4.24 -516.073014 2 1 +3.0118 iter: 161 10:01:47 -6.74 -4.28 -516.073821 2 1 +2.9707 iter: 162 10:03:04 -5.76 -4.32 -516.071848 2 1 +3.1425 iter: 163 10:04:20 -5.80 -4.14 -516.073775 2 1 +3.0227 iter: 164 10:05:36 -6.28 -4.30 -516.074446 2 1 +3.0245 iter: 165 10:06:53 -6.43 -3.99 -516.073732 2 1 +3.0036 iter: 166 10:08:09 -6.82 -4.14 -516.074222 2 1 +2.9677 iter: 167 10:09:26 -6.58 -4.36 -516.074806 2 1 +2.9551 iter: 168 10:10:42 -6.39 -4.28 -516.074124 2 1 +2.9558 iter: 169 10:11:59 -6.64 -4.41 -516.074848 2 1 +2.9252 iter: 170 10:13:15 -6.83 -4.38 -516.074161 2 1 +2.9560 iter: 171 10:14:32 -5.68 -4.33 -516.072302 2 1 +3.0919 iter: 172 10:15:48 -6.60 -4.37 -516.072875 2 1 +3.1023 iter: 173 10:17:04 -6.89 -4.42 -516.073555 2 1 +3.0974 iter: 174 10:18:21 -5.79 -4.22 -516.070881 2 1 +3.1190 iter: 175 10:19:37 -6.26 -4.22 -516.072287 2 1 +3.1056 iter: 176 10:20:53 -6.48 -4.41 -516.073111 2 1 +3.1035 iter: 177 10:22:09 -7.16 -4.50 -516.072569 2 1 +3.0997 iter: 178 10:23:26 -6.89 -4.49 -516.073227 2 1 +3.0959 iter: 179 10:24:42 -7.42 -4.59 -516.073500 2 1 +3.0979 Converged after 179 iterations. Dipole moment: (-79.749084, -43.394934, -0.827554) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.102403) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000657) 1 O ( 0.000000, 0.000000, 0.026730) 2 O ( 0.000000, 0.000000, -0.006511) 3 O ( 0.000000, 0.000000, -0.005961) 4 O ( 0.000000, 0.000000, -0.000656) 5 O ( 0.000000, 0.000000, -0.000713) 6 O ( 0.000000, 0.000000, -0.000549) 7 O ( 0.000000, 0.000000, -0.002735) 8 O ( 0.000000, 0.000000, 0.002724) 9 O ( 0.000000, 0.000000, -0.005974) 10 O ( 0.000000, 0.000000, 0.001201) 11 O ( 0.000000, 0.000000, -0.000903) 12 O ( 0.000000, 0.000000, 0.014660) 13 O ( 0.000000, 0.000000, -0.001217) 14 O ( 0.000000, 0.000000, 0.000247) 15 O ( 0.000000, 0.000000, 0.028809) 16 O ( 0.000000, 0.000000, -0.008238) 17 O ( 0.000000, 0.000000, -0.007405) 18 O ( 0.000000, 0.000000, 0.003701) 19 O ( 0.000000, 0.000000, 0.000382) 20 O ( 0.000000, 0.000000, -0.000447) 21 O ( 0.000000, 0.000000, -0.002638) 22 O ( 0.000000, 0.000000, 0.001254) 23 O ( 0.000000, 0.000000, 0.000617) 24 O ( 0.000000, 0.000000, 0.002516) 25 O ( 0.000000, 0.000000, 0.002349) 26 O ( 0.000000, 0.000000, 0.047492) 27 O ( 0.000000, 0.000000, -0.008482) 28 O ( 0.000000, 0.000000, -0.000447) 29 O ( 0.000000, 0.000000, 0.029223) 30 O ( 0.000000, 0.000000, -0.007609) 31 O ( 0.000000, 0.000000, -0.006865) 32 O ( 0.000000, 0.000000, 0.004936) 33 O ( 0.000000, 0.000000, 0.000179) 34 O ( 0.000000, 0.000000, -0.000397) 35 O ( 0.000000, 0.000000, -0.002429) 36 O ( 0.000000, 0.000000, -0.000785) 37 O ( 0.000000, 0.000000, 0.001082) 38 O ( 0.000000, 0.000000, 0.000648) 39 O ( 0.000000, 0.000000, -0.000878) 40 O ( 0.000000, 0.000000, 0.015205) 41 O ( 0.000000, 0.000000, -0.000016) 42 O ( 0.000000, 0.000000, 0.001844) 43 O ( 0.000000, 0.000000, 0.156292) 44 O ( 0.000000, 0.000000, 0.156322) 45 O ( 0.000000, 0.000000, 0.157734) 46 Ru ( 0.000000, 0.000000, -0.107828) 47 Ru ( 0.000000, 0.000000, 0.595866) 48 Ru ( 0.000000, 0.000000, -0.084163) 49 Ru ( 0.000000, 0.000000, 0.038877) 50 Ru ( 0.000000, 0.000000, -0.051398) 51 Ru ( 0.000000, 0.000000, 0.009577) 52 Ru ( 0.000000, 0.000000, 0.205632) 53 Ru ( 0.000000, 0.000000, -0.104274) 54 Ru ( 0.000000, 0.000000, 0.608311) 55 Ru ( 0.000000, 0.000000, -0.088950) 56 Ru ( 0.000000, 0.000000, 0.041645) 57 Ru ( 0.000000, 0.000000, -0.002061) 58 Ru ( 0.000000, 0.000000, 0.040146) 59 Ru ( 0.000000, 0.000000, 0.036243) 60 Ru ( 0.000000, 0.000000, -0.130520) 61 Ru ( 0.000000, 0.000000, 0.614269) 62 Ru ( 0.000000, 0.000000, -0.087908) 63 Ru ( 0.000000, 0.000000, 0.042397) 64 Ru ( 0.000000, 0.000000, -0.016453) 65 Ru ( 0.000000, 0.000000, 0.031231) 66 Ru ( 0.000000, 0.000000, 0.085346) 67 O ( 0.000000, 0.000000, 0.021371) 68 O ( 0.000000, 0.000000, 0.011655) 69 O ( 0.000000, 0.000000, 0.108141) 70 O ( 0.000000, 0.000000, 0.002182) 71 Ni ( 0.000000, 0.000000, 0.190602) 72 Ni ( 0.000000, 0.000000, -0.073426) 73 Ni ( 0.000000, 0.000000, 0.209836) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +386.796900 Potential: -542.583633 External: +0.000000 XC: -384.603169 Entropy (-ST): -0.424649 Local: +24.528727 -------------------------- Free energy: -516.285824 Extrapolated: -516.073500 Spin contamination: 1.019453 electrons Fermi level: -6.37957 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.55161 0.32298 -6.42287 0.23464 0 341 -6.49903 0.30533 -6.34860 0.11663 0 342 -6.44212 0.25916 -6.32617 0.08526 0 343 -6.42432 0.23663 -6.29597 0.05271 1 340 -6.48288 0.29586 -6.36237 0.13828 1 341 -6.44487 0.26228 -6.32923 0.08920 1 342 -6.39184 0.18702 -6.26495 0.03058 1 343 -6.38275 0.17196 -6.24518 0.02123 No gap Forces in eV/Ang: 0 O 0.00054 -0.00232 -0.38773 1 O -0.01338 0.00256 0.38896 2 O -0.52719 0.00776 -0.68208 3 O 0.52836 0.00983 -0.68238 4 O 0.00603 -0.00783 -0.00111 5 O -0.08625 -0.00430 0.52278 6 O -0.02702 0.02136 -0.06751 7 O 0.02942 0.01516 -0.08084 8 O 0.01154 0.01389 0.00206 9 O 0.00876 -0.00889 0.00207 10 O 0.01051 -0.00666 0.01787 11 O 0.02002 -0.00769 0.00987 12 O -0.00585 -0.00141 0.01348 13 O -0.00254 -0.01995 -0.00545 14 O -0.00548 -0.00602 -0.38217 15 O -0.00366 -0.00655 0.33560 16 O -0.50670 0.00041 -0.67921 17 O 0.53183 -0.00018 -0.67898 18 O 0.01270 -0.01449 0.00782 19 O -0.06154 0.01528 0.39357 20 O -0.04311 -0.00192 -0.05095 21 O 0.00847 -0.00948 -0.11453 22 O 0.01529 -0.01466 0.01793 23 O 0.00928 0.02375 -0.00452 24 O 0.01543 0.00635 0.01228 25 O 0.00167 0.00474 0.02331 26 O -0.01334 0.01418 0.01611 27 O -0.00239 0.00181 0.01177 28 O -0.00594 0.01182 -0.38039 29 O -0.00637 0.00317 0.35065 30 O -0.52798 -0.00929 -0.68259 31 O 0.52881 -0.00994 -0.68283 32 O 0.01458 0.00932 0.01358 33 O -0.06520 -0.01591 0.39738 34 O -0.02968 -0.01858 -0.06057 35 O 0.03486 -0.01039 -0.07367 36 O 0.00454 0.00420 0.00050 37 O 0.00868 -0.01018 0.00678 38 O 0.01968 0.00722 0.01075 39 O 0.00050 0.00707 0.01031 40 O -0.02293 0.01242 0.01957 41 O 0.01044 -0.02556 -0.01898 42 O 0.01717 -0.04253 -0.00543 43 O -0.00028 -0.00459 1.62940 44 O 0.00385 0.00164 1.61578 45 O 0.00368 -0.00145 1.61458 46 Ru -0.00162 0.00057 1.70354 47 Ru 0.00039 -0.01227 -2.51560 48 Ru 0.03229 0.01350 0.36602 49 Ru 0.03416 -0.02918 -0.32134 50 Ru 0.00825 -0.00938 -0.00630 51 Ru 0.00661 0.00652 -0.00238 52 Ru -0.01496 0.00776 -0.01351 53 Ru -0.00218 -0.00718 1.68694 54 Ru -0.03895 0.00134 -2.51895 55 Ru 0.01609 -0.01125 0.49133 56 Ru 0.06022 -0.00510 -0.32423 57 Ru 0.00512 0.00147 -0.00602 58 Ru 0.00836 -0.00041 -0.01017 59 Ru -0.00450 -0.04732 -0.03138 60 Ru -0.00198 0.00752 1.68751 61 Ru 0.00447 0.01299 -2.52861 62 Ru 0.02045 0.01663 0.45693 63 Ru 0.03720 0.03305 -0.32293 64 Ru 0.00333 0.00051 -0.00708 65 Ru 0.00611 0.00971 -0.00092 66 Ru 0.00962 0.01216 -0.00154 67 O -0.01922 0.02616 0.00265 68 O 0.02320 0.01418 0.00609 69 O 0.00773 -0.01784 0.05616 70 O 0.02032 -0.00059 0.00978 71 Ni 0.00102 0.00508 0.00266 72 Ni 0.00922 0.00100 -0.00303 73 Ni -0.00106 -0.00371 0.00076 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Oi O O O O Ru Ni O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 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 3.195722 0.002703 16.409621 ( 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 0.011828 -0.008659 19.573391 ( 0.0000, 0.0000, 0.0000) 9 O 3.223619 0.004372 18.917521 ( 0.0000, 0.0000, 0.0000) 10 O 1.226169 1.546728 17.653561 ( 0.0000, 0.0000, 0.0000) 11 O 5.123740 1.567024 17.662129 ( 0.0000, 0.0000, 0.0000) 12 O 0.068796 -0.007101 21.943170 ( 0.0000, 0.0000, 0.0000) 13 O 4.507449 1.557481 20.884348 ( 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 3.185611 3.110823 16.414098 ( 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 0.075790 3.128225 19.567769 ( 0.0000, 0.0000, 0.0000) 23 O 3.152697 3.151174 18.955439 ( 0.0000, 0.0000, 0.0000) 24 O 1.231734 4.662803 17.616951 ( 0.0000, 0.0000, 0.0000) 25 O 5.130950 4.661348 17.661310 ( 0.0000, 0.0000, 0.0000) 26 O 0.265090 3.189240 21.900333 ( 0.0000, 0.0000, 0.0000) 27 O 4.405244 4.671389 20.713872 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 3.185602 6.214238 16.410905 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 0.085740 6.188267 19.569324 ( 0.0000, 0.0000, 0.0000) 37 O 3.162656 6.192300 18.939462 ( 0.0000, 0.0000, 0.0000) 38 O 1.225477 7.777796 17.651593 ( 0.0000, 0.0000, 0.0000) 39 O 5.120366 7.756381 17.663605 ( 0.0000, 0.0000, 0.0000) 40 O 0.222695 6.144582 21.912417 ( 0.0000, 0.0000, 0.0000) 41 O 4.522930 7.726040 20.879683 ( 0.0000, 0.0000, 0.0000) 42 O 2.077171 7.812875 20.771612 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.031434 -0.000578 17.691974 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.163384 1.537924 17.689164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269576 -0.042560 21.163095 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.021364 3.108003 17.676384 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.167351 4.665473 17.667302 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.242673 3.001289 20.980185 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.022927 6.215284 17.676107 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.155450 7.785424 17.685400 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.313872 6.232148 21.004017 ( 0.0000, 0.0000, 0.0000) 67 O 2.926724 5.963763 22.615432 ( 0.0000, 0.0000, 0.0000) 68 O 3.010387 3.397518 22.594007 ( 0.0000, 0.0000, 0.0000) 69 O 3.259694 -0.023925 22.845258 ( 0.0000, 0.0000, 0.0000) 70 O 2.060506 1.465530 20.802319 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.102119 7.754479 20.800557 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003431 4.661808 20.775631 ( 0.0000, 0.0000, 1.1000) 73 Ni 0.084259 1.552630 20.799398 ( 0.0000, 0.0000, 1.1000) 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 32.844456 164 0.2003 Lengths: 6.395400 9.326144 32.844456 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1981 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:27:03 -4.95 +inf -516.209921 3 1 +2.9154 iter: 2 10:28:19 -4.07 -2.52 -516.823719 3 1 +3.1908 iter: 3 10:29:36 -4.18 -2.16 -516.074166 2 1 +3.0997 iter: 4 10:30:52 -5.10 -3.50 -516.075583 2 1 +3.1705 iter: 5 10:32:09 -6.00 -3.91 -516.073788 2 1 +3.1433 iter: 6 10:33:26 -5.91 -4.16 -516.077334 2 1 +3.2453 iter: 7 10:34:42 -6.06 -4.08 -516.073942 2 1 +3.1331 iter: 8 10:35:59 -5.90 -4.34 -516.072930 2 1 +3.0222 iter: 9 10:37:15 -6.10 -4.25 -516.073943 2 1 +2.9621 iter: 10 10:38:32 -6.03 -4.28 -516.075500 2 1 +2.9084 iter: 11 10:39:48 -6.54 -4.14 -516.076015 2 1 +2.9083 iter: 12 10:41:04 -7.14 -4.10 -516.076003 2 1 +2.8965 iter: 13 10:42:20 -6.37 -4.05 -516.076676 2 1 +2.9206 iter: 14 10:43:37 -6.92 -4.16 -516.077005 1 1 +2.9112 iter: 15 10:44:53 -6.76 -4.18 -516.077380 2 1 +2.9259 iter: 16 10:46:10 -7.06 -4.15 -516.077330 2 1 +2.8928 iter: 17 10:47:26 -6.76 -4.17 -516.077838 2 1 +2.8635 iter: 18 10:48:43 -6.95 -4.15 -516.078354 2 1 +2.8842 iter: 19 10:50:00 -6.36 -4.05 -516.077888 2 1 +2.8015 iter: 20 10:51:16 -6.64 -4.15 -516.078491 2 1 +2.8033 iter: 21 10:52:33 -7.06 -4.13 -516.078215 2 1 +2.7766 iter: 22 10:53:50 -6.44 -4.16 -516.079087 2 1 +2.7907 iter: 23 10:55:06 -6.48 -4.10 -516.078701 2 1 +2.7409 iter: 24 10:56:23 -6.31 -4.15 -516.079293 2 1 +2.7479 iter: 25 10:57:40 -6.51 -4.10 -516.078938 2 1 +2.7013 iter: 26 10:58:56 -6.16 -4.14 -516.079786 2 1 +2.7160 iter: 27 11:00:13 -6.26 -4.08 -516.079835 2 1 +2.6520 iter: 28 11:01:29 -6.03 -4.08 -516.080482 2 1 +2.6708 iter: 29 11:02:46 -6.36 -4.04 -516.080723 2 1 +2.5993 iter: 30 11:04:02 -5.77 -4.03 -516.080847 2 1 +2.6822 iter: 31 11:05:19 -6.11 -3.82 -516.081175 2 1 +2.5663 iter: 32 11:06:36 -5.91 -3.89 -516.081618 2 1 +2.6382 iter: 33 11:07:52 -5.90 -3.82 -516.084464 2 1 +2.5106 iter: 34 11:09:09 -6.00 -3.62 -516.083347 2 1 +2.5143 iter: 35 11:10:26 -5.80 -3.88 -516.084044 2 1 +2.4013 iter: 36 11:11:42 -5.14 -3.71 -516.084755 2 1 +2.5740 iter: 37 11:12:59 -5.68 -3.60 -516.085802 2 1 +2.3840 iter: 38 11:14:15 -5.31 -3.59 -516.087890 2 1 +2.4941 iter: 39 11:15:32 -4.60 -3.52 -516.100628 2 1 +2.1228 iter: 40 11:16:48 -5.45 -3.22 -516.094011 2 1 +2.0760 iter: 41 11:18:05 -5.19 -3.72 -516.097842 2 1 +1.9387 iter: 42 11:19:21 -4.55 -3.57 -516.095115 2 1 +2.1341 iter: 43 11:20:38 -5.35 -3.57 -516.102663 2 1 +1.9047 iter: 44 11:21:54 -4.64 -3.51 -516.099171 2 1 +2.3208 iter: 45 11:23:11 -5.20 -3.24 -516.099162 2 1 +2.3104 iter: 46 11:24:27 -5.49 -3.29 -516.112402 2 1 +2.2087 iter: 47 11:25:44 -5.43 -3.02 -516.122254 2 1 +2.2497 iter: 48 11:27:00 -4.31 -2.95 -516.096603 2 1 +1.9304 iter: 49 11:28:16 -5.06 -3.65 -516.105661 2 1 +1.7937 iter: 50 11:29:33 -5.61 -3.44 -516.109725 2 1 +1.7541 iter: 51 11:30:49 -4.69 -3.32 -516.089060 2 1 +2.2221 iter: 52 11:32:06 -5.54 -3.48 -516.089627 2 1 +2.1775 iter: 53 11:33:23 -5.76 -3.62 -516.093794 2 1 +2.0717 iter: 54 11:34:39 -5.70 -3.82 -516.088287 2 1 +2.2145 iter: 55 11:35:56 -5.78 -3.90 -516.091284 2 1 +2.1387 iter: 56 11:37:13 -6.10 -3.49 -516.092608 2 1 +2.1480 iter: 57 11:38:29 -5.64 -3.55 -516.096103 2 1 +2.0055 iter: 58 11:39:46 -5.82 -3.92 -516.091413 2 1 +2.1267 iter: 59 11:41:03 -5.89 -3.94 -516.096532 2 1 +2.0025 iter: 60 11:42:19 -4.87 -3.70 -516.084852 2 1 +2.4197 iter: 61 11:43:36 -5.16 -3.78 -516.082297 2 1 +2.5743 iter: 62 11:44:53 -6.08 -3.81 -516.083984 2 1 +2.5152 iter: 63 11:46:09 -5.74 -3.86 -516.086200 2 1 +2.4326 iter: 64 11:47:26 -5.74 -3.46 -516.082839 2 1 +2.5250 iter: 65 11:48:43 -5.09 -3.62 -516.081842 2 1 +2.7197 iter: 66 11:49:59 -5.89 -3.66 -516.082024 2 1 +2.7562 iter: 67 11:51:16 -6.15 -3.67 -516.081251 2 1 +2.7533 iter: 68 11:52:32 -6.14 -3.86 -516.081134 2 1 +2.7555 iter: 69 11:53:49 -6.31 -3.76 -516.079873 2 1 +2.7613 iter: 70 11:55:06 -6.31 -3.98 -516.080715 2 1 +2.7669 iter: 71 11:56:22 -5.60 -4.08 -516.079437 2 1 +2.7559 iter: 72 11:57:39 -5.30 -4.08 -516.078835 2 1 +2.7382 iter: 73 11:58:56 -5.86 -3.99 -516.079534 2 1 +2.7258 iter: 74 12:00:12 -6.64 -3.97 -516.079681 2 1 +2.7228 iter: 75 12:01:29 -5.60 -3.99 -516.082150 2 1 +2.7123 iter: 76 12:02:45 -6.07 -3.70 -516.079789 2 1 +2.7140 iter: 77 12:04:02 -6.35 -3.58 -516.080395 2 1 +2.7214 iter: 78 12:05:19 -7.01 -4.06 -516.080532 2 1 +2.7306 iter: 79 12:06:35 -6.84 -4.06 -516.080344 2 1 +2.7133 iter: 80 12:07:52 -6.97 -4.15 -516.080536 2 1 +2.7454 iter: 81 12:09:09 -6.67 -4.18 -516.080305 2 1 +2.7053 iter: 82 12:10:25 -6.86 -4.21 -516.080857 2 1 +2.7351 iter: 83 12:11:42 -6.70 -4.21 -516.080327 2 1 +2.6824 iter: 84 12:12:59 -6.91 -4.40 -516.080575 2 1 +2.6816 iter: 85 12:14:16 -5.70 -4.46 -516.079815 2 1 +2.6861 iter: 86 12:15:32 -6.60 -4.44 -516.079808 2 1 +2.6817 iter: 87 12:16:49 -6.42 -4.38 -516.080381 2 1 +2.6658 iter: 88 12:18:06 -7.26 -4.36 -516.080596 2 1 +2.6654 iter: 89 12:19:22 -6.87 -4.24 -516.080147 2 1 +2.6642 iter: 90 12:20:39 -6.83 -4.56 -516.080410 2 1 +2.6625 iter: 91 12:21:56 -6.99 -4.59 -516.080548 2 1 +2.6613 iter: 92 12:23:13 -7.06 -4.59 -516.080650 2 1 +2.6641 iter: 93 12:24:29 -7.63 -4.57 -516.080776 2 1 +2.6679 Converged after 93 iterations. Dipole moment: (-79.785032, -43.368442, -0.831776) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.662618) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.006192) 1 O ( 0.000000, 0.000000, 0.025270) 2 O ( 0.000000, 0.000000, -0.017667) 3 O ( 0.000000, 0.000000, -0.016996) 4 O ( 0.000000, 0.000000, 0.000487) 5 O ( 0.000000, 0.000000, 0.002852) 6 O ( 0.000000, 0.000000, -0.000998) 7 O ( 0.000000, 0.000000, -0.003427) 8 O ( 0.000000, 0.000000, -0.002628) 9 O ( 0.000000, 0.000000, -0.008720) 10 O ( 0.000000, 0.000000, 0.000831) 11 O ( 0.000000, 0.000000, -0.000959) 12 O ( 0.000000, 0.000000, 0.002441) 13 O ( 0.000000, 0.000000, -0.002432) 14 O ( 0.000000, 0.000000, -0.008391) 15 O ( 0.000000, 0.000000, 0.027445) 16 O ( 0.000000, 0.000000, -0.020618) 17 O ( 0.000000, 0.000000, -0.019270) 18 O ( 0.000000, 0.000000, 0.005159) 19 O ( 0.000000, 0.000000, 0.003807) 20 O ( 0.000000, 0.000000, -0.000899) 21 O ( 0.000000, 0.000000, -0.003641) 22 O ( 0.000000, 0.000000, -0.006618) 23 O ( 0.000000, 0.000000, 0.000427) 24 O ( 0.000000, 0.000000, 0.003395) 25 O ( 0.000000, 0.000000, 0.002144) 26 O ( 0.000000, 0.000000, 0.014610) 27 O ( 0.000000, 0.000000, -0.003846) 28 O ( 0.000000, 0.000000, -0.008346) 29 O ( 0.000000, 0.000000, 0.027793) 30 O ( 0.000000, 0.000000, -0.017860) 31 O ( 0.000000, 0.000000, -0.017040) 32 O ( 0.000000, 0.000000, 0.006737) 33 O ( 0.000000, 0.000000, 0.003703) 34 O ( 0.000000, 0.000000, -0.000849) 35 O ( 0.000000, 0.000000, -0.003122) 36 O ( 0.000000, 0.000000, -0.007611) 37 O ( 0.000000, 0.000000, 0.000827) 38 O ( 0.000000, 0.000000, 0.000063) 39 O ( 0.000000, 0.000000, -0.000836) 40 O ( 0.000000, 0.000000, -0.009740) 41 O ( 0.000000, 0.000000, -0.001382) 42 O ( 0.000000, 0.000000, 0.000388) 43 O ( 0.000000, 0.000000, 0.161036) 44 O ( 0.000000, 0.000000, 0.162920) 45 O ( 0.000000, 0.000000, 0.163603) 46 Ru ( 0.000000, 0.000000, -0.230784) 47 Ru ( 0.000000, 0.000000, 0.628090) 48 Ru ( 0.000000, 0.000000, -0.090324) 49 Ru ( 0.000000, 0.000000, 0.055105) 50 Ru ( 0.000000, 0.000000, -0.076283) 51 Ru ( 0.000000, 0.000000, 0.007553) 52 Ru ( 0.000000, 0.000000, 0.238274) 53 Ru ( 0.000000, 0.000000, -0.279835) 54 Ru ( 0.000000, 0.000000, 0.658476) 55 Ru ( 0.000000, 0.000000, -0.107399) 56 Ru ( 0.000000, 0.000000, 0.055453) 57 Ru ( 0.000000, 0.000000, -0.022891) 58 Ru ( 0.000000, 0.000000, 0.065060) 59 Ru ( 0.000000, 0.000000, 0.050531) 60 Ru ( 0.000000, 0.000000, -0.280108) 61 Ru ( 0.000000, 0.000000, 0.635318) 62 Ru ( 0.000000, 0.000000, -0.104368) 63 Ru ( 0.000000, 0.000000, 0.055226) 64 Ru ( 0.000000, 0.000000, -0.036267) 65 Ru ( 0.000000, 0.000000, 0.034647) 66 Ru ( 0.000000, 0.000000, 0.107332) 67 O ( 0.000000, 0.000000, 0.029772) 68 O ( 0.000000, 0.000000, 0.016771) 69 O ( 0.000000, 0.000000, 0.128831) 70 O ( 0.000000, 0.000000, 0.001374) 71 Ni ( 0.000000, 0.000000, 0.220183) 72 Ni ( 0.000000, 0.000000, -0.071784) 73 Ni ( 0.000000, 0.000000, 0.233707) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +387.236851 Potential: -542.886211 External: +0.000000 XC: -384.732288 Entropy (-ST): -0.418054 Local: +24.509899 -------------------------- Free energy: -516.289803 Extrapolated: -516.080776 Spin contamination: 1.767123 electrons Fermi level: -6.38225 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.53692 0.31887 -6.42763 0.23750 0 341 -6.49631 0.30243 -6.36295 0.13489 0 342 -6.44263 0.25662 -6.34477 0.10697 0 343 -6.42291 0.23092 -6.30328 0.05695 1 340 -6.47871 0.29105 -6.37618 0.15656 1 341 -6.44520 0.25961 -6.33988 0.09998 1 342 -6.39253 0.18374 -6.27329 0.03387 1 343 -6.35400 0.12080 -6.25485 0.02419 No gap Forces in eV/Ang: 0 O 0.00004 -0.00235 -0.38279 1 O -0.01349 0.00145 0.38744 2 O -0.51973 0.01004 -0.67506 3 O 0.52025 0.01220 -0.67505 4 O 0.00630 -0.00646 0.00187 5 O -0.08492 -0.00426 0.52138 6 O -0.02623 0.02148 -0.06584 7 O 0.02897 0.01522 -0.07888 8 O 0.00728 0.00137 0.01252 9 O 0.00952 -0.00771 -0.00582 10 O 0.00787 -0.00539 0.01450 11 O 0.01895 -0.00708 0.00743 12 O -0.00475 0.00149 0.01026 13 O 0.01029 -0.00502 0.00394 14 O -0.00473 -0.00514 -0.37244 15 O -0.00309 -0.00900 0.34395 16 O -0.49741 -0.00008 -0.67120 17 O 0.52187 -0.00074 -0.67140 18 O 0.01045 -0.01084 0.00329 19 O -0.06219 0.01487 0.39323 20 O -0.04108 -0.00196 -0.04877 21 O 0.00694 -0.00924 -0.11235 22 O 0.01268 -0.00131 0.01837 23 O 0.00757 0.01688 -0.00012 24 O 0.01209 0.00594 0.00935 25 O 0.00367 0.00393 0.01958 26 O -0.00184 0.00822 0.00631 27 O -0.01821 0.00211 -0.01036 28 O -0.00556 0.01090 -0.37193 29 O -0.00628 0.00680 0.35557 30 O -0.52060 -0.01118 -0.67566 31 O 0.52050 -0.01177 -0.67581 32 O 0.01230 0.00957 0.00925 33 O -0.06515 -0.01576 0.39481 34 O -0.02925 -0.01868 -0.05912 35 O 0.03487 -0.01057 -0.07179 36 O 0.00350 0.00578 -0.01174 37 O 0.00679 -0.01011 0.00055 38 O 0.01500 0.00532 0.00792 39 O 0.00430 0.00511 0.00776 40 O -0.02514 0.01017 0.01129 41 O 0.01687 -0.03214 -0.00816 42 O 0.00872 -0.03632 -0.00201 43 O -0.00110 -0.00226 1.63256 44 O 0.00426 0.00510 1.61065 45 O 0.00370 -0.00711 1.61188 46 Ru -0.00173 -0.00042 1.67770 47 Ru 0.00096 -0.01164 -2.51064 48 Ru 0.03253 0.01354 0.36113 49 Ru 0.03345 -0.03161 -0.31916 50 Ru 0.00645 -0.00615 -0.00390 51 Ru 0.00499 0.00351 0.00134 52 Ru -0.01053 -0.00106 0.01590 53 Ru -0.00202 -0.01018 1.65480 54 Ru -0.03986 0.00109 -2.52188 55 Ru 0.01594 -0.01136 0.48874 56 Ru 0.06076 -0.00464 -0.32457 57 Ru 0.00805 0.00143 0.00405 58 Ru 0.01208 0.00321 -0.00770 59 Ru -0.00408 -0.04003 -0.00358 60 Ru -0.00155 0.01153 1.65635 61 Ru 0.00556 0.01273 -2.51829 62 Ru 0.02045 0.01586 0.45490 63 Ru 0.03645 0.03522 -0.32061 64 Ru 0.00483 0.00109 0.00160 65 Ru 0.00483 0.00625 0.00216 66 Ru 0.00798 0.02614 0.00355 67 O -0.02075 0.02423 -0.00819 68 O 0.02492 0.00548 -0.02247 69 O 0.00809 -0.01797 0.02408 70 O -0.00133 -0.00034 0.01018 71 Ni 0.00192 0.00071 0.00444 72 Ni 0.00624 -0.00046 0.00063 73 Ni -0.00119 0.00167 -0.00099 Writing to Ni-ACE8-re-re-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 0.416 0.416 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 25.274 25.274 0.1% | Hamiltonian: 1.155 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: 0.645 0.645 0.0% | Hartree integrate/restrict: 0.011 0.011 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.211 0.003 0.0% | Communicate bwd 0: 0.038 0.038 0.0% | Communicate bwd 1: 0.041 0.041 0.0% | Communicate fwd 0: 0.037 0.037 0.0% | Communicate fwd 1: 0.046 0.046 0.0% | fft: 0.027 0.027 0.0% | fft2: 0.020 0.020 0.0% | XC 3D grid: 0.284 0.284 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 10.829 1.047 0.0% | LCAO eigensolver: 2.478 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.420 1.420 0.0% | Orbital Layouts: 1.043 1.043 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.010 0.010 0.0% | LCAO to grid: 6.023 6.023 0.0% | Set positions (LCAO WFS): 1.282 0.909 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: 0.132 0.132 0.0% | mktci: 0.235 0.235 0.0% | Redistribute: 0.001 0.001 0.0% | SCF-cycle: 20807.185 680.345 3.3% || Davidson: 19932.923 3286.198 15.7% |-----| Apply hamiltonian: 680.356 680.356 3.3% || Subspace diag: 2016.278 0.183 0.0% | calc_h_matrix: 796.606 549.621 2.6% || Apply hamiltonian: 246.985 246.985 1.2% | diagonalize: 126.284 126.284 0.6% | rotate_psi: 1093.205 1093.205 5.2% |-| calc. matrices: 8557.285 6186.132 29.6% |-----------| Apply hamiltonian: 2371.153 2371.153 11.3% |----| diagonalize: 2227.039 2227.039 10.7% |---| rotate_psi: 3165.767 3165.767 15.1% |-----| Density: 32.114 0.009 0.0% | Atomic density matrices: 4.933 4.933 0.0% | Mix: 1.861 1.861 0.0% | Multipole moments: 0.268 0.268 0.0% | Pseudo density: 25.044 25.035 0.1% | Symmetrize density: 0.009 0.009 0.0% | Hamiltonian: 151.305 0.098 0.0% | Atomic: 0.151 0.149 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.172 0.172 0.0% | Communicate: 83.973 83.973 0.4% | Hartree integrate/restrict: 1.430 1.430 0.0% | Poisson: 27.305 0.327 0.0% | Communicate bwd 0: 4.900 4.900 0.0% | Communicate bwd 1: 5.534 5.534 0.0% | Communicate fwd 0: 4.633 4.633 0.0% | Communicate fwd 1: 5.652 5.652 0.0% | fft: 3.499 3.499 0.0% | fft2: 2.760 2.760 0.0% | XC 3D grid: 38.082 38.082 0.2% | vbar: 0.094 0.094 0.0% | Orthonormalize: 10.498 0.003 0.0% | calc_s_matrix: 1.708 1.708 0.0% | inverse-cholesky: 4.883 4.883 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 3.904 3.904 0.0% | Set symmetry: 0.002 0.002 0.0% | Other: 51.988 51.988 0.2% | ------------------------------------------------------------------- Total: 20896.851 100.0% Memory usage: 415.04 MiB Date: Sat Nov 5 12:24:46 2022