element(s): ['Fe'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9647'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]] ========================================= Step Time Energy fmax BFGS: 0 17:53:18 -7.874121 1.2554 BFGS: 1 17:53:18 -7.935482 1.0180 BFGS: 2 17:53:18 -8.024895 0.1213 BFGS: 3 17:53:18 -8.025939 0.0189 BFGS: 4 17:53:18 -8.025965 0.0002 BFGS: 5 17:53:18 -8.025965 0.0000 BFGS: 6 17:53:18 -8.025965 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1901482102959695e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8553125335171825, -1.5829084076770124e-32, -7.811715342375403e-33], [-1.5251982458328404e-32, 2.8553125335171825, -3.571705459793885e-19], [-3.3798934589733637e-32, -3.5717054597940085e-19, 2.8553125335171825]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.19014821e-13 1.19014821e-13 1.19014821e-13 8.94262436e-30 2.01582066e-33 -3.70292088e-49] energy per atom = -4.012982306629083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0