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_WineyKubotaGupta_2010_Al__MO_149316865608_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 10:07:19 -10.582150 0.083606 BFGS: 1 10:07:19 -10.582437 0.076602 BFGS: 2 10:07:19 -10.583918 0.001459 BFGS: 3 10:07:19 -10.583918 0.000025 BFGS: 4 10:07:19 -10.583918 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.7216577566272534e-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([[4.024845386622402, 2.7916079848417076e-105, 6.896841517560501e-52], [-1.5594333891424238e-105, 4.024845386622402, -4.688018823839769e-52], [-1.7201051449279124e-52, 1.9144553315892933e-52, 4.024845386622402]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.72165776e-010 3.72165776e-010 3.72165776e-010 -4.71152503e-183 -1.91445834e-077 7.85546033e-133] energy per atom = -2.6152453540545184 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0