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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:47:55 -6.404742 0.205486 BFGS: 1 16:47:55 -6.406401 0.171219 BFGS: 2 16:47:55 -6.410020 0.009351 BFGS: 3 16:47:55 -6.410030 0.000394 BFGS: 4 16:47:55 -6.410030 0.000001 BFGS: 5 16:47:55 -6.410030 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.734096508553526e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2057228655710115, -3.075693708423623e-34, 7.323858771124621e-35], [-8.818524470394774e-34, 3.2057228655710115, -2.3923855761597344e-21], [-2.344761720186563e-34, -2.3923855761598838e-21, 3.2057228655710115]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.73409651e-12 -4.73409651e-12 -4.73409651e-12 -1.57307359e-29 0.00000000e+00 -3.94684460e-61] energy per atom = -3.205015185599329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0