element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 12:59:01 -84.172570 2.317213 BFGS: 1 12:59:01 -84.403383 2.331037 BFGS: 2 12:59:01 -84.754491 2.350041 BFGS: 3 12:59:01 -85.108291 2.366978 BFGS: 4 12:59:01 -85.464493 2.382086 BFGS: 5 12:59:01 -85.822821 2.395281 BFGS: 6 12:59:01 -86.182989 2.406593 BFGS: 7 12:59:01 -86.544708 2.415969 BFGS: 8 12:59:01 -86.907687 2.423395 BFGS: 9 12:59:01 -87.271626 2.428781 BFGS: 10 12:59:01 -87.636221 2.432162 BFGS: 11 12:59:01 -88.001161 2.433370 BFGS: 12 12:59:01 -88.366124 2.432408 BFGS: 13 12:59:01 -88.730779 2.429236 BFGS: 14 12:59:01 -89.094783 2.423730 BFGS: 15 12:59:01 -89.457781 2.415808 BFGS: 16 12:59:01 -89.819400 2.405354 BFGS: 17 12:59:01 -90.179253 2.392254 BFGS: 18 12:59:01 -90.536938 2.376443 BFGS: 19 12:59:01 -90.892048 2.357918 BFGS: 20 12:59:01 -91.244162 2.336373 BFGS: 21 12:59:02 -91.592701 2.309740 BFGS: 22 12:59:02 -91.936770 2.276750 BFGS: 23 12:59:02 -92.275406 2.237256 BFGS: 24 12:59:02 -92.607600 2.190846 BFGS: 25 12:59:02 -92.932265 2.136626 BFGS: 26 12:59:02 -93.248161 2.073861 BFGS: 27 12:59:02 -93.553989 2.002370 BFGS: 28 12:59:02 -93.848430 1.922045 BFGS: 29 12:59:02 -94.130157 1.832821 BFGS: 30 12:59:02 -94.397834 1.734707 BFGS: 31 12:59:03 -94.650127 1.627700 BFGS: 32 12:59:03 -94.885701 1.511831 BFGS: 33 12:59:03 -95.103237 1.387185 BFGS: 34 12:59:03 -95.301426 1.253901 BFGS: 35 12:59:03 -95.478955 1.111693 BFGS: 36 12:59:03 -95.634493 0.960716 BFGS: 37 12:59:03 -95.766747 0.801270 BFGS: 38 12:59:04 -95.874470 0.633695 BFGS: 39 12:59:04 -95.956469 0.458316 BFGS: 40 12:59:04 -96.011572 0.275108 BFGS: 41 12:59:04 -96.038621 0.084320 BFGS: 42 12:59:04 -96.041349 0.002174 BFGS: 43 12:59:04 -96.041351 0.000013 BFGS: 44 12:59:04 -96.041351 0.000000 Minimization converged after 44 steps. Maximum force component: 8.82218054899031e-31 eV/Angstrom Maximum stress component: 1.6242098737063583e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.02106607e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.710065480949626, 3.319381848998084e-34, -1.8445589131823603e-32], [4.1829857618685263e-32, 6.710065480949626, 2.6157414874767058e-17], [1.3393729763792348e-32, 2.6157414874767015e-17, 6.710065480949626]]) forces = [[ 2.06769857e-32 2.24000678e-32 1.72308214e-33] [-1.72308214e-33 -3.44616428e-33 2.41231499e-32] [ 8.61541069e-33 8.61541069e-33 3.44616428e-33] [ 1.37846571e-32 6.89232855e-33 5.16924642e-33] [-3.44616428e-32 -1.37846571e-32 6.46155802e-34] [-1.16308044e-32 -6.89232855e-33 -6.89232855e-33] [-9.04618123e-33 -7.75386962e-33 2.58462321e-33] [-2.53457808e-65 -5.16924642e-33 3.44616428e-33] [-8.27079426e-32 -4.09145402e-66 2.27359440e-64] [ 5.77480733e-63 8.82218055e-31 1.37846571e-31] [ 2.75693142e-32 -1.92985200e-31 -8.27079426e-32] [-2.75693142e-32 -1.10277257e-31 1.10277257e-31] [-1.65415885e-31 -4.41109027e-31 -2.75693142e-32] [-2.48123828e-31 5.51386284e-32 1.10277257e-31] [-2.20554514e-31 -1.65415885e-31 1.37846571e-31] [-5.51386284e-32 -2.75693142e-32 -2.75693142e-32] [ 5.51386284e-32 -3.58401085e-31 -8.27079426e-32] [-2.20554514e-31 2.14943354e-49 5.51386284e-32] [-8.27079426e-32 5.51386284e-32 1.10277257e-31] [ 8.27079426e-32 -1.65415885e-31 -8.27079426e-32] [-5.51386284e-32 5.51386284e-32 8.27079426e-32] [-2.75693142e-32 -2.75693142e-32 1.10277257e-31] [ 8.27079426e-32 -1.92985200e-31 2.75693142e-32] [-8.27079426e-32 -4.13539713e-32 -2.75693142e-32]] stress = [ 1.62420987e-10 1.62420987e-10 1.62420987e-10 -7.63611967e-27 -2.28131732e-35 5.24185108e-52] energy per atom = -4.001722956880029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0