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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:11:24 -47.095901 19.523900 BFGS: 1 15:11:24 -50.101841 20.552515 BFGS: 2 15:11:24 -53.260186 21.551477 BFGS: 3 15:11:24 -56.564260 22.489612 BFGS: 4 15:11:24 -60.005925 23.394222 BFGS: 5 15:11:24 -63.568854 24.080140 BFGS: 6 15:11:24 -67.218635 24.538709 BFGS: 7 15:11:24 -70.914492 24.676844 BFGS: 8 15:11:24 -74.608730 24.448736 BFGS: 9 15:11:24 -78.217577 23.554165 BFGS: 10 15:11:24 -81.634980 21.857598 BFGS: 11 15:11:24 -84.729962 19.172847 BFGS: 12 15:11:24 -87.313741 15.009382 BFGS: 13 15:11:24 -89.140387 8.993753 BFGS: 14 15:11:24 -89.926502 0.801351 BFGS: 15 15:11:24 -89.931106 0.178788 BFGS: 16 15:11:24 -89.931342 0.002287 BFGS: 17 15:11:24 -89.931342 0.000006 BFGS: 18 15:11:24 -89.931342 0.000000 Minimization converged after 18 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.064444092415728e-11 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 1.15736603e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.78683015e-35]] cellpar = Cell([[3.328125925134476, -1.6631644163137287e-32, -2.34626598394451e-34], [-1.3386648065513064e-33, 3.328125925134476, 1.9592313015381843e-18], [1.4384823233367867e-34, 1.9592313015381843e-18, 3.3281259251344757]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.06444409e-11 -2.06444409e-11 -2.06444409e-11 7.80623318e-29 -1.37652259e-35 3.99478635e-53] energy per atom = -22.482835549674473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0