element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 10:07:22 -13.478531 0.034169 BFGS: 1 10:07:22 -13.478579 0.031260 BFGS: 2 10:07:22 -13.478822 0.000551 BFGS: 3 10:07:22 -13.478822 0.000005 BFGS: 4 10:07:22 -13.478822 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.849433846639842e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.033301803548047, 4.074816318516365e-33, 2.0446848136142952e-33], [4.076303058019414e-33, 4.033301803548047, 2.0965975101446205e-22], [9.337437330959984e-35, 2.0965975101420873e-22, 4.033301803548047]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.84943385e-10 -1.84943385e-10 -1.84943385e-10 -2.79523781e-26 6.90614732e-36 5.12808978e-52] energy per atom = -3.369705483358171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0