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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 ==== 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 11:10:10 -10.797303 0.133471 BFGS: 1 11:10:10 -10.798032 0.121588 BFGS: 2 11:10:10 -10.801661 0.003434 BFGS: 3 11:10:10 -10.801664 0.000092 BFGS: 4 11:10:11 -10.801664 0.000000 BFGS: 5 11:10:11 -10.801664 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.263243800427982e-14 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 5.92781558e-36]] cellpar = Cell([[4.0612134391764325, 1.8023622084259919e-32, 1.3943487250021317e-32], [1.4155637849893494e-32, 4.0612134391764325, 1.3217465327331774e-19], [-1.7490117008489745e-32, 1.321746532733452e-19, 4.0612134391764325]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-9.26324380e-14 -9.26324380e-14 -9.26324380e-14 1.32945861e-30 1.55692464e-35 -5.96718816e-52] energy per atom = -2.7004159783359682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0