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_ZhouJohnsonWadley_2004_Al__MO_131650261510_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 09:44:03 -14.318918 0.0659 BFGS: 1 09:44:03 -14.319096 0.0602 BFGS: 2 09:44:03 -14.320009 0.0015 BFGS: 3 09:44:03 -14.320010 0.0001 BFGS: 4 09:44:03 -14.320010 0.0000 BFGS: 5 09:44:03 -14.320010 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.973655765914374e-13 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([[4.050180690323717, 2.1304030912847878e-32, -9.71448158446378e-33], [1.8260634047904836e-32, 4.050180690323717, 5.423161680722133e-20], [2.6596062993383284e-33, 5.423161680719978e-20, 4.050180690323717]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.97365577e-13 -5.97365577e-13 -5.97365577e-13 -2.80440439e-29 -1.95677296e-35 -5.31055071e-52] energy per atom = -3.580001517845607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0