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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 00:13:28 -6.404742 0.205486 BFGS: 1 00:13:29 -6.406401 0.171219 BFGS: 2 00:13:29 -6.410020 0.009351 BFGS: 3 00:13:29 -6.410030 0.000394 BFGS: 4 00:13:30 -6.410030 0.000001 BFGS: 5 00:13:30 -6.410030 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.734015838409754e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2057228655710213, 1.9355467405756025e-33, 1.4148153099261164e-33], [2.5334425970731598e-33, 3.2057228655710213, 4.3076482646587983e-19], [3.615785366407959e-33, 4.3076482646587516e-19, 3.2057228655710213]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.73401584e-12 -4.73401584e-12 -4.73401584e-12 -5.32487617e-28 3.74816354e-35 3.20062662e-51] energy per atom = -3.2050151855993283 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0