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_ErcolessiAdams_1994_Al__MO_123629422045_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 -13.439564 0.0423 BFGS: 1 09:44:03 -13.439638 0.0386 BFGS: 2 09:44:03 -13.440000 0.0002 BFGS: 3 09:44:03 -13.440000 0.0000 BFGS: 4 09:44:03 -13.440000 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5461032865651164e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.32913058e-38]] cellpar = Cell([[4.032081971732129, 1.0177554440995965e-33, -5.979563836329759e-36], [1.4466788703934514e-33, 4.032081971732129, -4.049653631855111e-21], [2.190091924572283e-38, -4.049653631855116e-21, 4.032081971732129]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.54610329e-12 2.54610329e-12 2.54610329e-12 -2.30035710e-30 1.57950322e-35 -1.11426843e-53] energy per atom = -3.360000001313402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0