element(s): ['Al'] 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: ['3.233'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 15:46:50 -22.486322 18.650475 BFGS: 1 15:46:50 -25.430811 20.590681 BFGS: 2 15:46:50 -28.651784 22.290845 BFGS: 3 15:46:50 -32.091813 23.417827 BFGS: 4 15:46:50 -35.615601 23.407450 BFGS: 5 15:46:50 -38.989270 21.058201 BFGS: 6 15:46:50 -41.722956 14.496276 BFGS: 7 15:46:50 -42.991530 0.841852 BFGS: 8 15:46:50 -42.993887 0.339899 BFGS: 9 15:46:50 -42.994332 0.004774 BFGS: 10 15:46:50 -42.994332 0.000027 BFGS: 11 15:46:50 -42.994332 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.8206332879005494e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.6636551209955988, -2.3796465998353836e-33, 7.480122262301002e-34], [3.943133108859713e-33, 2.6636551209955988, -1.654037047658512e-17], [8.679750711252366e-34, -1.6540370476585118e-17, 2.6636551209955988]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.82063329e-10 -1.82063329e-10 -1.82063329e-10 -1.47140558e-27 6.94903444e-33 1.27542627e-49] energy per atom = -21.49716579940534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0