element(s): ['Al', 'Co'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6669'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.6669, 0, 0], [0, 3.6669, 0], [0, 0, 3.6669]] ========================================= Step Time Energy fmax BFGS: 0 13:18:45 -16.429580 0.362128 BFGS: 1 13:18:45 -16.434919 0.325765 BFGS: 2 13:18:45 -16.455705 0.034342 BFGS: 3 13:18:45 -16.455923 0.001406 BFGS: 4 13:18:45 -16.455924 0.000001 BFGS: 5 13:18:45 -16.455924 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.2608391324663545e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Co', 'Co', 'Co'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 6.6437708e-36]] cellpar = Cell([[3.623563338128433, 5.101942718670717e-33, 1.1932080199412714e-32], [-4.822574391802192e-33, 3.623563338128433, 1.5233996623611074e-19], [-2.336023384226156e-34, 1.5233996623611445e-19, 3.623563338128433]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.26083913e-12 -2.26083913e-12 -2.26083913e-12 -5.24210882e-28 -7.33396404e-35 -8.34315105e-51] energy per atom = -4.113980959119251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0