___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Fri Sep 16 03:11:58 2022 Arch: x86_64 Pid: 24350 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: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2898519.016369 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 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*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: 83.23 MiB Calculator: 233.97 MiB Density: 6.67 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 225.47 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 515 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O ONi O O O Ru HNi O O O O RuO Ru O O ORu O Ru RuO 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 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 3.195468 0.004814 20.169921 ( 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 0.003367 0.040877 23.395102 ( 0.0000, 0.0000, 0.0000) 9 O 3.207662 0.040726 22.738823 ( 0.0000, 0.0000, 0.0000) 10 O 1.240898 1.564706 21.415525 ( 0.0000, 0.0000, 0.0000) 11 O 5.151031 1.565113 21.418428 ( 0.0000, 0.0000, 0.0000) 12 O -0.052758 -0.052908 25.901401 ( 0.0000, 0.0000, 0.0000) 13 O 4.441965 1.542427 24.648410 ( 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 3.196506 3.109894 20.168246 ( 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 0.002387 3.132866 23.330812 ( 0.0000, 0.0000, 0.0000) 23 O 3.202379 3.111844 22.682500 ( 0.0000, 0.0000, 0.0000) 24 O 1.250942 4.674746 21.402637 ( 0.0000, 0.0000, 0.0000) 25 O 5.143598 4.674031 21.396823 ( 0.0000, 0.0000, 0.0000) 26 O 0.010433 3.057397 25.767842 ( 0.0000, 0.0000, 0.0000) 27 O 4.430422 4.635332 24.573657 ( 0.0000, 0.0000, 0.0000) 28 O 1.982980 4.636389 24.569302 ( 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 3.196999 6.229141 20.171755 ( 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 -0.004526 6.215931 23.318290 ( 0.0000, 0.0000, 0.0000) 38 O 3.206398 6.218560 22.666713 ( 0.0000, 0.0000, 0.0000) 39 O 1.250319 7.794255 21.422725 ( 0.0000, 0.0000, 0.0000) 40 O 5.144413 7.795226 21.422289 ( 0.0000, 0.0000, 0.0000) 41 O 0.015966 6.167286 25.726759 ( 0.0000, 0.0000, 0.0000) 42 O 4.430926 7.693758 24.587395 ( 0.0000, 0.0000, 0.0000) 43 O 1.985572 7.680774 24.564264 ( 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 -0.001081 0.009024 21.447245 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193698 1.561507 21.449482 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218171 -0.108820 24.771140 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011531 1.621443 24.627752 ( 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 -0.001890 3.126620 21.413531 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197519 4.669326 21.443202 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207036 3.076938 24.860265 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000079 6.243142 21.445940 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197598 7.769895 21.452405 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206096 6.143071 24.903931 ( 0.0000, 0.0000, 0.0000) 69 O 3.203629 6.178986 26.582497 ( 0.0000, 0.0000, 0.0000) 70 O 3.197232 3.138955 26.549458 ( 0.0000, 0.0000, 0.0000) 71 O 3.106239 0.035197 26.465590 ( 0.0000, 0.0000, 0.0000) 72 O 1.972888 1.558966 24.611162 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016553 7.686007 24.590708 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010269 4.677319 24.574313 ( 0.0000, 0.0000, 1.1000) 75 H 0.656356 -0.078075 26.572069 ( 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 03:13:23 +0.74 +inf -667.674124 3 1 +0.2195 iter: 2 03:14:26 -0.27 -0.99 -663.851649 37 1 +0.1296 iter: 3 03:15:30 -0.61 -0.99 -679.517040 3 1 +0.2025 iter: 4 03:16:33 -0.65 -0.99 -600.376139 38 1 +0.3452 iter: 5 03:17:37 -0.57 -1.13 -598.893200 37 1 +0.0518 iter: 6 03:18:40 -1.02 -1.11 -577.523087 37 1 +0.1523 iter: 7 03:19:44 -0.93 -1.19 -550.591855 30 1 +0.1713 iter: 8 03:20:47 -1.11 -1.31 -540.157390 3 1 +0.1350 iter: 9 03:21:51 -1.32 -1.41 -537.361096 4 1 +0.0818 iter: 10 03:22:54 -2.16 -1.44 -535.364280 4 1 +0.0574 iter: 11 03:23:58 -2.24 -1.47 -533.472919 4 1 +0.0410 iter: 12 03:25:02 -1.98 -1.51 -532.660994 5 1 +0.0307 iter: 13 03:26:05 -2.53 -1.55 -532.492732 3 1 +0.0220 iter: 14 03:27:08 -2.45 -1.57 -534.117636 4 1 +0.0043 iter: 15 03:28:12 -2.62 -1.56 -532.372728 3 1 +0.0275 iter: 16 03:29:16 -2.34 -1.61 -532.464041 4 1 +0.0080 iter: 17 03:30:19 -2.57 -1.69 -532.040442 4 1 +0.0172 iter: 18 03:31:22 -2.30 -1.75 -532.481091 4 1 +0.0114 iter: 19 03:32:26 -2.34 -1.89 -532.391288 4 1 +0.0180 iter: 20 03:33:29 -2.70 -2.04 -533.027173 4 1 +0.0058 iter: 21 03:34:33 -2.86 -1.97 -532.526051 4 1 +0.0184 iter: 22 03:35:36 -2.90 -2.12 -532.486648 3 1 +0.0153 iter: 23 03:36:39 -2.95 -2.16 -532.454426 3 1 +0.0214 iter: 24 03:37:43 -3.09 -2.13 -532.385949 3 1 +0.0175 iter: 25 03:38:46 -3.36 -2.16 -532.360789 3 1 +0.0244 iter: 26 03:39:50 -3.31 -2.13 -532.249816 3 1 +0.0205 iter: 27 03:40:54 -3.33 -2.18 -532.193762 3 1 +0.0250 iter: 28 03:41:57 -3.54 -2.18 -532.152224 3 1 +0.0159 iter: 29 03:43:00 -3.70 -2.20 -532.121012 3 1 +0.0066 iter: 30 03:44:04 -3.73 -2.20 -532.068683 3 1 +0.0141 iter: 31 03:45:07 -3.58 -2.24 -532.024614 3 1 +0.0145 iter: 32 03:46:11 -3.56 -2.26 -531.995132 3 1 +0.0165 iter: 33 03:47:14 -3.58 -2.29 -531.965470 3 1 +0.0204 iter: 34 03:48:18 -3.78 -2.31 -531.943048 3 1 +0.0142 iter: 35 03:49:21 -3.50 -2.35 -531.918677 3 1 +0.0200 iter: 36 03:50:24 -3.45 -2.40 -531.919829 3 1 +0.0200 iter: 37 03:51:28 -3.69 -2.44 -531.926925 3 1 +0.0290 iter: 38 03:52:31 -3.78 -2.44 -531.924295 3 1 +0.0169 iter: 39 03:53:35 -3.78 -2.49 -531.936170 3 1 +0.0108 iter: 40 03:54:38 -3.82 -2.50 -531.951674 3 1 +0.0141 iter: 41 03:55:42 -4.05 -2.51 -531.966433 3 1 +0.0167 iter: 42 03:56:45 -4.23 -2.50 -531.968642 3 1 +0.0151 iter: 43 03:57:48 -4.28 -2.53 -531.973683 2 1 +0.0175 iter: 44 03:58:52 -4.28 -2.54 -531.978381 2 1 +0.0166 iter: 45 03:59:55 -4.33 -2.55 -531.980676 3 1 +0.0210 iter: 46 04:00:59 -4.47 -2.56 -531.976159 3 1 +0.0148 iter: 47 04:02:03 -4.45 -2.58 -531.969632 3 1 +0.0068 iter: 48 04:03:06 -4.20 -2.60 -531.962091 3 1 +0.0154 iter: 49 04:04:09 -4.27 -2.62 -531.955882 3 1 +0.0145 iter: 50 04:05:13 -4.36 -2.63 -531.947301 3 1 +0.0201 iter: 51 04:06:16 -4.31 -2.65 -531.935894 3 1 +0.0238 iter: 52 04:07:20 -4.20 -2.68 -531.927493 3 1 -0.0014 iter: 53 04:08:23 -4.27 -2.70 -531.919988 3 1 +0.0023 iter: 54 04:09:27 -4.47 -2.72 -531.915563 3 1 +0.0028 iter: 55 04:10:30 -4.44 -2.73 -531.908481 3 1 +0.0029 iter: 56 04:11:34 -4.39 -2.76 -531.905391 3 1 +0.0047 iter: 57 04:12:37 -4.54 -2.77 -531.901095 3 1 +0.0068 iter: 58 04:13:41 -4.74 -2.79 -531.900481 3 1 +0.0075 iter: 59 04:14:44 -4.63 -2.79 -531.896820 3 1 +0.0121 iter: 60 04:15:47 -4.63 -2.81 -531.897222 3 1 +0.0017 iter: 61 04:16:51 -4.78 -2.81 -531.894141 3 1 +0.0006 iter: 62 04:17:54 -5.00 -2.83 -531.895021 2 1 +0.0031 iter: 63 04:18:58 -4.88 -2.83 -531.893466 3 1 +0.0031 iter: 64 04:20:01 -4.84 -2.85 -531.894934 2 1 +0.0048 iter: 65 04:21:05 -4.99 -2.86 -531.892730 3 1 +0.0055 iter: 66 04:22:08 -5.22 -2.87 -531.894039 3 1 +0.0056 iter: 67 04:23:11 -5.02 -2.88 -531.893094 2 1 +0.0076 iter: 68 04:24:15 -4.95 -2.89 -531.894216 3 1 +0.0086 iter: 69 04:25:18 -5.05 -2.89 -531.892527 2 1 +0.0092 iter: 70 04:26:21 -5.26 -2.90 -531.893254 3 1 +0.0116 iter: 71 04:27:24 -5.06 -2.91 -531.892178 3 1 +0.0123 iter: 72 04:28:28 -4.97 -2.93 -531.892428 3 1 +0.0159 iter: 73 04:29:31 -5.07 -2.94 -531.891275 3 1 +0.0111 iter: 74 04:30:35 -5.29 -2.93 -531.891573 3 1 +0.0154 iter: 75 04:31:38 -5.19 -2.96 -531.890171 3 1 +0.0077 iter: 76 04:32:42 -5.02 -2.98 -531.889808 3 1 +0.0112 iter: 77 04:33:45 -5.12 -3.00 -531.889082 3 1 -0.0005 iter: 78 04:34:48 -5.36 -3.00 -531.889262 3 1 +0.0029 iter: 79 04:35:52 -5.36 -3.04 -531.888062 3 1 -0.0068 iter: 80 04:36:55 -5.10 -3.06 -531.887734 3 1 -0.0027 iter: 81 04:37:59 -5.15 -3.09 -531.887563 2 1 -0.0179 iter: 82 04:39:03 -5.49 -3.08 -531.888102 3 1 -0.0103 iter: 83 04:40:06 -5.42 -3.12 -531.887204 2 1 -0.0217 iter: 84 04:41:10 -5.18 -3.14 -531.887258 2 1 -0.0027 iter: 85 04:42:13 -5.24 -3.16 -531.887467 2 1 -0.0148 iter: 86 04:43:16 -5.61 -3.16 -531.888304 2 1 +0.0097 iter: 87 04:44:20 -5.47 -3.18 -531.887645 3 1 +0.0047 iter: 88 04:45:24 -5.28 -3.21 -531.887856 2 1 +0.0231 iter: 89 04:46:27 -5.36 -3.23 -531.888210 2 1 +0.0179 iter: 90 04:47:30 -5.65 -3.22 -531.889252 2 1 +0.0264 iter: 91 04:48:34 -5.58 -3.24 -531.888538 3 1 +0.0220 iter: 92 04:49:37 -5.41 -3.26 -531.888711 2 1 +0.0333 iter: 93 04:50:41 -5.53 -3.27 -531.888762 2 1 +0.0255 iter: 94 04:51:44 -5.75 -3.26 -531.889737 2 1 +0.0348 iter: 95 04:52:48 -5.79 -3.26 -531.888918 2 1 +0.0241 iter: 96 04:53:51 -5.59 -3.28 -531.888932 2 1 +0.0359 iter: 97 04:54:55 -5.67 -3.28 -531.888625 2 1 +0.0196 iter: 98 04:55:58 -5.82 -3.29 -531.889586 2 1 +0.0325 iter: 99 04:57:02 -5.98 -3.27 -531.888440 2 1 +0.0186 iter: 100 04:58:05 -5.76 -3.31 -531.888289 2 1 +0.0365 iter: 101 04:59:08 -5.70 -3.32 -531.887819 2 1 +0.0230 iter: 102 05:00:12 -5.81 -3.34 -531.888387 2 1 +0.0427 iter: 103 05:01:16 -6.00 -3.33 -531.887393 2 1 +0.0315 iter: 104 05:02:19 -5.90 -3.37 -531.887229 2 1 +0.0537 iter: 105 05:03:22 -5.78 -3.38 -531.886897 2 1 +0.0412 iter: 106 05:04:26 -5.86 -3.41 -531.887290 2 1 +0.0620 iter: 107 05:05:29 -6.06 -3.39 -531.886449 2 1 +0.0483 iter: 108 05:06:33 -6.06 -3.43 -531.886395 2 1 +0.0720 iter: 109 05:07:36 -5.90 -3.44 -531.886194 2 1 +0.0525 iter: 110 05:08:39 -5.97 -3.46 -531.886483 2 1 +0.0754 iter: 111 05:09:43 -6.20 -3.45 -531.885892 2 1 +0.0518 iter: 112 05:10:46 -6.16 -3.48 -531.885983 2 1 +0.0796 iter: 113 05:11:49 -5.99 -3.49 -531.885855 2 1 +0.0518 iter: 114 05:12:53 -6.07 -3.51 -531.886165 2 1 +0.0825 iter: 115 05:13:57 -6.19 -3.51 -531.885684 2 1 +0.0539 iter: 116 05:15:00 -6.20 -3.54 -531.885883 1 1 +0.0925 iter: 117 05:16:04 -6.04 -3.56 -531.885839 2 1 +0.0631 iter: 118 05:17:07 -6.06 -3.58 -531.886132 2 1 +0.1047 iter: 119 05:18:10 -6.17 -3.59 -531.885915 2 1 +0.0741 iter: 120 05:19:14 -6.22 -3.59 -531.886163 2 1 +0.1218 iter: 121 05:20:17 -6.05 -3.61 -531.886245 2 1 +0.0878 iter: 122 05:21:21 -6.05 -3.62 -531.886521 2 1 +0.1367 iter: 123 05:22:24 -6.14 -3.63 -531.886522 2 1 +0.0968 iter: 124 05:23:27 -6.10 -3.62 -531.886847 2 1 +0.1531 iter: 125 05:24:31 -6.05 -3.65 -531.887054 2 1 +0.1067 iter: 126 05:25:35 -6.02 -3.65 -531.887426 2 1 +0.1673 iter: 127 05:26:38 -6.03 -3.66 -531.887598 2 1 +0.1107 iter: 128 05:27:42 -6.02 -3.66 -531.888090 2 1 +0.1809 iter: 129 05:28:45 -5.96 -3.68 -531.888377 2 1 +0.1157 iter: 130 05:29:48 -5.95 -3.69 -531.888921 2 1 +0.1956 iter: 131 05:30:52 -5.89 -3.70 -531.889303 2 1 +0.1186 iter: 132 05:31:55 -5.87 -3.71 -531.889998 2 1 +0.2103 iter: 133 05:32:59 -5.80 -3.73 -531.890426 2 1 +0.1241 iter: 134 05:34:03 -5.76 -3.73 -531.891261 2 1 +0.2339 iter: 135 05:35:06 -5.73 -3.75 -531.891872 2 1 +0.1402 iter: 136 05:36:09 -5.64 -3.75 -531.892694 2 1 +0.2705 iter: 137 05:37:12 -5.62 -3.77 -531.893856 2 1 +0.1619 iter: 138 05:38:16 -5.60 -3.77 -531.894515 2 1 +0.2993 iter: 139 05:39:20 -5.48 -3.76 -531.895767 2 1 +0.1533 iter: 140 05:40:23 -5.44 -3.75 -531.896989 2 1 +0.3208 iter: 141 05:41:27 -5.35 -3.73 -531.898940 2 1 +0.1553 iter: 142 05:42:30 -5.37 -3.71 -531.900577 2 1 +0.3316 iter: 143 05:43:33 -5.32 -3.71 -531.902356 2 1 +0.1645 iter: 144 05:44:37 -5.13 -3.70 -531.904516 2 1 +0.4155 iter: 145 05:45:40 -4.95 -3.44 -531.906627 2 1 +0.1287 iter: 146 05:46:44 -5.12 -3.59 -531.910055 2 1 +0.3448 iter: 147 05:47:47 -4.76 -3.53 -531.916391 3 1 +0.0025 iter: 148 05:48:50 -4.67 -3.23 -531.917007 3 1 -0.1208 iter: 149 05:49:54 -4.52 -3.55 -531.905205 2 1 +0.2532 iter: 150 05:50:57 -4.53 -3.64 -531.906873 2 1 +0.4639 iter: 151 05:52:00 -5.18 -3.65 -531.914603 2 1 +0.3331 iter: 152 05:53:04 -5.04 -3.33 -531.916421 2 1 +0.3652 iter: 153 05:54:07 -4.40 -3.57 -531.898095 2 1 +0.2864 iter: 154 05:55:10 -3.77 -3.70 -531.890244 2 1 +0.1902 iter: 155 05:56:14 -4.54 -3.80 -531.890436 2 1 +0.2584 iter: 156 05:57:17 -5.22 -3.67 -531.891707 2 1 +0.2910 iter: 157 05:58:21 -6.08 -3.80 -531.890810 2 1 +0.2738 iter: 158 05:59:24 -6.15 -3.83 -531.890987 2 1 +0.2806 iter: 159 06:00:27 -6.24 -3.87 -531.891594 2 1 +0.3107 iter: 160 06:01:31 -5.23 -3.87 -531.889799 2 1 +0.1891 iter: 161 06:02:34 -5.64 -3.91 -531.890948 2 1 +0.2316 iter: 162 06:03:37 -5.13 -3.93 -531.888258 2 1 +0.0913 iter: 163 06:04:41 -5.53 -3.84 -531.889564 2 1 +0.1183 iter: 164 06:05:44 -4.80 -4.06 -531.886019 2 1 -0.0121 iter: 165 06:06:47 -5.10 -4.04 -531.885942 2 1 -0.0649 iter: 166 06:07:51 -5.92 -3.98 -531.886300 2 1 -0.0400 iter: 167 06:08:54 -5.16 -3.96 -531.886088 3 1 -0.1534 iter: 168 06:09:57 -5.11 -4.01 -531.886800 2 1 -0.0818 iter: 169 06:11:01 -5.24 -4.14 -531.886420 2 1 -0.1931 iter: 170 06:12:04 -4.83 -4.17 -531.887913 2 1 -0.0344 iter: 171 06:13:08 -5.33 -4.34 -531.887677 2 1 -0.1557 iter: 172 06:14:11 -4.90 -4.29 -531.889893 2 1 +0.0754 iter: 173 06:15:15 -5.71 -4.28 -531.889942 2 1 -0.0256 iter: 174 06:16:18 -5.13 -4.35 -531.891087 2 1 +0.1950 iter: 175 06:17:22 -5.57 -4.22 -531.891944 2 1 +0.1004 iter: 176 06:18:25 -5.31 -4.32 -531.892717 2 1 +0.2746 iter: 177 06:19:28 -5.41 -4.10 -531.894030 2 1 +0.1932 iter: 178 06:20:32 -5.32 -4.23 -531.893764 2 1 +0.3788 iter: 179 06:21:35 -5.21 -4.13 -531.895959 2 1 +0.2769 iter: 180 06:22:38 -5.27 -4.00 -531.895913 2 1 +0.4600 iter: 181 06:23:42 -5.15 -4.18 -531.899206 2 1 +0.3515 iter: 182 06:24:45 -5.24 -3.97 -531.899509 2 1 +0.5260 iter: 183 06:25:48 -5.08 -3.96 -531.903253 2 1 +0.3862 iter: 184 06:26:52 -5.05 -3.82 -531.903610 2 1 +0.6116 iter: 185 06:27:55 -4.81 -3.88 -531.908417 2 1 +0.3418 iter: 186 06:28:58 -4.89 -3.61 -531.909927 2 1 +0.6180 iter: 187 06:30:03 -4.96 -3.63 -531.915738 2 1 +0.4466 iter: 188 06:31:06 -4.61 -3.56 -531.925539 3 1 +0.7498 iter: 189 06:32:10 -4.68 -3.08 -531.919888 3 1 +0.9167 iter: 190 06:33:13 -4.90 -3.68 -531.910937 2 1 +0.6751 iter: 191 06:34:16 -4.49 -3.72 -531.905798 2 1 +0.2785 iter: 192 06:35:19 -4.94 -3.94 -531.911026 2 1 +0.2993 iter: 193 06:36:23 -3.88 -3.80 -531.890373 3 1 +0.1552 iter: 194 06:37:26 -4.94 -3.61 -531.890028 2 1 +0.1962 iter: 195 06:38:29 -5.33 -3.96 -531.891200 2 1 +0.2153 iter: 196 06:39:33 -5.78 -3.98 -531.890330 2 1 +0.2135 iter: 197 06:40:36 -5.82 -4.41 -531.891383 2 1 +0.2399 iter: 198 06:41:39 -5.30 -4.46 -531.889141 2 1 +0.1854 iter: 199 06:42:43 -5.42 -4.39 -531.888907 2 1 +0.1782 iter: 200 06:43:46 -5.74 -4.44 -531.889533 2 1 +0.1917 iter: 201 06:44:49 -5.70 -4.44 -531.888104 2 1 +0.1682 iter: 202 06:45:53 -5.56 -4.14 -531.888281 2 1 +0.1657 iter: 203 06:46:56 -6.21 -4.50 -531.888778 2 1 +0.1827 Converged after 203 iterations. Dipole moment: (-59.364574, -46.839769, -0.303292) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.159590) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000503) 1 O ( 0.000000, 0.000000, 0.000090) 2 O ( 0.000000, 0.000000, 0.000248) 3 O ( 0.000000, 0.000000, 0.000274) 4 O ( 0.000000, 0.000000, 0.000727) 5 O ( 0.000000, 0.000000, -0.001727) 6 O ( 0.000000, 0.000000, -0.000035) 7 O ( 0.000000, 0.000000, -0.000052) 8 O ( 0.000000, 0.000000, 0.004951) 9 O ( 0.000000, 0.000000, -0.001431) 10 O ( 0.000000, 0.000000, 0.001743) 11 O ( 0.000000, 0.000000, 0.001626) 12 O ( 0.000000, 0.000000, 0.001729) 13 O ( 0.000000, 0.000000, -0.001707) 14 O ( 0.000000, 0.000000, 0.000447) 15 O ( 0.000000, 0.000000, -0.000212) 16 O ( 0.000000, 0.000000, 0.000910) 17 O ( 0.000000, 0.000000, 0.000867) 18 O ( 0.000000, 0.000000, 0.000870) 19 O ( 0.000000, 0.000000, 0.000330) 20 O ( 0.000000, 0.000000, 0.000134) 21 O ( 0.000000, 0.000000, 0.000082) 22 O ( 0.000000, 0.000000, -0.002450) 23 O ( 0.000000, 0.000000, -0.002683) 24 O ( 0.000000, 0.000000, 0.000117) 25 O ( 0.000000, 0.000000, 0.000109) 26 O ( 0.000000, 0.000000, -0.042049) 27 O ( 0.000000, 0.000000, 0.001540) 28 O ( 0.000000, 0.000000, 0.001107) 29 O ( 0.000000, 0.000000, 0.001120) 30 O ( 0.000000, 0.000000, 0.000774) 31 O ( 0.000000, 0.000000, 0.000752) 32 O ( 0.000000, 0.000000, 0.000797) 33 O ( 0.000000, 0.000000, 0.000833) 34 O ( 0.000000, 0.000000, 0.000929) 35 O ( 0.000000, 0.000000, -0.000017) 36 O ( 0.000000, 0.000000, -0.000081) 37 O ( 0.000000, 0.000000, 0.007937) 38 O ( 0.000000, 0.000000, -0.001328) 39 O ( 0.000000, 0.000000, -0.000302) 40 O ( 0.000000, 0.000000, -0.000414) 41 O ( 0.000000, 0.000000, -0.003325) 42 O ( 0.000000, 0.000000, 0.002156) 43 O ( 0.000000, 0.000000, 0.001975) 44 O ( 0.000000, 0.000000, -0.000028) 45 O ( 0.000000, 0.000000, 0.002264) 46 O ( 0.000000, 0.000000, -0.002662) 47 Ru ( 0.000000, 0.000000, 0.001348) 48 Ru ( 0.000000, 0.000000, 0.006891) 49 Ru ( 0.000000, 0.000000, 0.000247) 50 Ru ( 0.000000, 0.000000, -0.004193) 51 Ru ( 0.000000, 0.000000, 0.020632) 52 Ru ( 0.000000, 0.000000, -0.005922) 53 Ru ( 0.000000, 0.000000, 0.030672) 54 Ru ( 0.000000, 0.000000, -0.154763) 55 Ru ( 0.000000, 0.000000, 0.006278) 56 Ru ( 0.000000, 0.000000, -0.008578) 57 Ru ( 0.000000, 0.000000, 0.003278) 58 Ru ( 0.000000, 0.000000, -0.000098) 59 Ru ( 0.000000, 0.000000, 0.007360) 60 Ru ( 0.000000, 0.000000, -0.003108) 61 Ru ( 0.000000, 0.000000, 0.025965) 62 Ru ( 0.000000, 0.000000, 0.017449) 63 Ru ( 0.000000, 0.000000, -0.009268) 64 Ru ( 0.000000, 0.000000, 0.004284) 65 Ru ( 0.000000, 0.000000, -0.003355) 66 Ru ( 0.000000, 0.000000, -0.033373) 67 Ru ( 0.000000, 0.000000, 0.003413) 68 Ru ( 0.000000, 0.000000, 0.029576) 69 O ( 0.000000, 0.000000, 0.013068) 70 O ( 0.000000, 0.000000, 0.016122) 71 O ( 0.000000, 0.000000, 0.011575) 72 O ( 0.000000, 0.000000, -0.001768) 73 Ni ( 0.000000, 0.000000, 0.117341) 74 Ni ( 0.000000, 0.000000, 0.093956) 75 H ( 0.000000, 0.000000, -0.000096) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +390.532485 Potential: -553.972324 External: +0.000000 XC: -392.879915 Entropy (-ST): -0.425285 Local: +24.643618 -------------------------- Free energy: -532.101420 Extrapolated: -531.888778 Dipole-layer corrected work functions: 5.706999, 6.627162 eV Spin contamination: 0.355642 electrons Fermi level: -6.16708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.30007 0.31154 -6.29674 0.31014 0 344 -6.22952 0.25903 -6.22540 0.25416 0 345 -6.20688 0.22971 -6.16941 0.17055 0 346 -6.14929 0.13732 -6.14712 0.13384 1 343 -6.23661 0.26690 -6.23388 0.26395 1 344 -6.22099 0.24872 -6.21364 0.23910 1 345 -6.16310 0.16003 -6.15702 0.14996 1 346 -6.12393 0.09890 -6.11729 0.08992 No gap Forces in eV/Ang: 0 O -0.00211 0.01050 -0.37733 1 O 0.00335 -0.00362 0.44406 2 O -0.45949 0.00585 -0.68751 3 O 0.45699 0.00454 -0.68680 4 O 0.00464 -0.00609 0.01516 5 O -0.00467 0.10262 0.37558 6 O 0.01114 -0.01415 -0.05917 7 O -0.01596 -0.01199 -0.06501 8 O 0.00120 -0.02493 -0.02532 9 O -0.00296 -0.02625 0.00544 10 O 0.00257 -0.00623 0.00694 11 O 0.00991 -0.01161 0.00200 12 O -0.01193 0.04413 -0.01640 13 O -0.02544 -0.00437 -0.00351 14 O -0.00117 -0.02850 -0.35359 15 O -0.00092 0.03573 0.48954 16 O -0.46026 -0.00545 -0.69105 17 O 0.46282 -0.00626 -0.69256 18 O 0.00228 -0.01240 0.00937 19 O 0.00507 -0.03823 0.34938 20 O -0.01404 -0.01788 -0.03174 21 O 0.01461 -0.01272 -0.02632 22 O 0.00648 -0.01309 0.02053 23 O -0.00158 0.02020 -0.01749 24 O -0.01135 -0.00060 -0.00653 25 O 0.00768 0.01118 -0.00465 26 O 0.00515 -0.00384 -0.03349 27 O 0.00244 -0.00107 0.00993 28 O 0.02484 0.01022 0.01590 29 O -0.00002 0.03884 -0.35625 30 O -0.00012 -0.01806 0.51554 31 O -0.46554 -0.00128 -0.69620 32 O 0.46769 0.00315 -0.69636 33 O 0.00177 -0.00180 -0.00044 34 O -0.00484 0.00274 0.52762 35 O -0.01188 0.03454 -0.06072 36 O 0.00971 0.03308 -0.06468 37 O 0.00416 0.00727 -0.01605 38 O 0.00350 -0.00502 -0.00241 39 O -0.00259 0.00689 0.01056 40 O 0.00927 -0.00055 0.00955 41 O 0.00043 -0.01227 -0.00205 42 O 0.00789 0.03710 0.00818 43 O 0.00471 -0.03828 0.00775 44 O 0.00406 -0.00949 1.35607 45 O 0.00271 -0.01197 1.35566 46 O -0.00049 0.00539 1.36686 47 Ru -0.00092 0.00437 1.71422 48 Ru -0.00323 0.01564 -2.31855 49 Ru -0.00649 -0.01939 0.43130 50 Ru 0.00662 -0.07619 -0.34570 51 Ru -0.00311 -0.00084 0.00151 52 Ru 0.00139 0.01985 -0.00836 53 Ru -0.01811 -0.01956 -0.01939 54 Ru 0.00488 -0.03113 0.00349 55 Ru 0.00015 -0.01323 1.68178 56 Ru -0.00267 0.00325 -2.29723 57 Ru 0.00892 0.00963 0.36242 58 Ru -0.00331 0.08983 -0.36312 59 Ru 0.00304 -0.01052 -0.02506 60 Ru -0.00133 -0.01459 -0.00606 61 Ru -0.01099 -0.01576 -0.02565 62 Ru -0.00076 0.01152 1.70425 63 Ru -0.00565 -0.01735 -2.31490 64 Ru 0.00127 0.04752 0.33610 65 Ru 0.00970 -0.02250 -0.30257 66 Ru 0.00261 -0.01717 -0.00151 67 Ru -0.00266 -0.01023 -0.01260 68 Ru -0.03292 -0.00589 -0.02170 69 O -0.01172 -0.00342 0.01207 70 O -0.00450 0.00183 0.01403 71 O 0.00486 -0.00835 -0.00521 72 O 0.01976 0.03766 -0.01212 73 Ni 0.00325 -0.00995 0.00369 74 Ni -0.00005 0.02805 -0.00902 75 H 0.02483 -0.00536 0.01763 Writing to Ni-AC-OH5-re-re-re.gpw (mode='') Timing: incl. excl. ----------------------------------------------------------- Forces: 15.829 15.829 0.1% | Hamiltonian: 0.709 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: 0.334 0.334 0.0% | Hartree integrate/restrict: 0.008 0.008 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.181 0.059 0.0% | Communicate bwd 0: 0.022 0.022 0.0% | Communicate bwd 1: 0.023 0.023 0.0% | Communicate fwd 0: 0.024 0.024 0.0% | Communicate fwd 1: 0.029 0.029 0.0% | fft: 0.011 0.011 0.0% | fft2: 0.013 0.013 0.0% | XC 3D grid: 0.182 0.182 0.0% | vbar: 0.001 0.001 0.0% | LCAO initialization: 13.110 1.195 0.0% | LCAO eigensolver: 2.792 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.686 1.686 0.0% | Orbital Layouts: 1.089 1.089 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.010 0.010 0.0% | LCAO to grid: 7.718 7.718 0.1% | Set positions (LCAO WFS): 1.404 1.030 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: 0.140 0.140 0.0% | mktci: 0.228 0.228 0.0% | SCF-cycle: 12881.944 0.787 0.0% | Davidson: 12710.826 2125.188 16.5% |------| Apply hamiltonian: 327.083 327.083 2.5% || Subspace diag: 1859.278 0.126 0.0% | calc_h_matrix: 741.871 506.192 3.9% |-| Apply hamiltonian: 235.679 235.679 1.8% || diagonalize: 131.895 131.895 1.0% | rotate_psi: 985.386 985.386 7.6% |--| calc. matrices: 5305.152 3852.448 29.8% |-----------| Apply hamiltonian: 1452.705 1452.705 11.2% |---| diagonalize: 1132.487 1132.487 8.8% |---| rotate_psi: 1961.636 1961.636 15.2% |-----| Density: 28.351 0.007 0.0% | Atomic density matrices: 4.305 4.305 0.0% | Mix: 1.736 1.736 0.0% | Multipole moments: 0.153 0.153 0.0% | Pseudo density: 22.150 22.145 0.2% | Symmetrize density: 0.005 0.005 0.0% | Hamiltonian: 135.402 0.084 0.0% | Atomic: 0.109 0.107 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.124 0.124 0.0% | Communicate: 62.741 62.741 0.5% | Hartree integrate/restrict: 1.505 1.505 0.0% | Poisson: 34.783 12.061 0.1% | Communicate bwd 0: 4.280 4.280 0.0% | Communicate bwd 1: 4.885 4.885 0.0% | Communicate fwd 0: 3.843 3.843 0.0% | Communicate fwd 1: 4.789 4.789 0.0% | fft: 2.235 2.235 0.0% | fft2: 2.691 2.691 0.0% | XC 3D grid: 35.934 35.934 0.3% | vbar: 0.122 0.122 0.0% | Orthonormalize: 6.579 0.001 0.0% | calc_s_matrix: 1.041 1.041 0.0% | inverse-cholesky: 3.147 3.147 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 2.389 2.389 0.0% | Set symmetry: 0.002 0.002 0.0% | Other: 4.526 4.526 0.0% | ----------------------------------------------------------- Total: 12916.119 100.0% Memory usage: 470.46 MiB Date: Fri Sep 16 06:47:14 2022