element(s): ['Li'] 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: ['3.437'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.437, 0, 0], [0, 3.437, 0], [0, 0, 3.437]] ========================================= Step Time Energy fmax BFGS: 0 17:58:38 -8.526510 7.1315 BFGS: 1 17:58:38 -9.654259 7.9003 BFGS: 2 17:58:38 -10.892966 8.5945 BFGS: 3 17:58:38 -12.223520 9.0960 BFGS: 4 17:58:38 -13.599361 9.1497 BFGS: 5 17:58:38 -14.937748 8.4813 BFGS: 6 17:58:38 -16.066716 6.2506 BFGS: 7 17:58:38 -16.687640 1.4690 BFGS: 8 17:58:38 -16.705067 0.7869 BFGS: 9 17:58:38 -16.710905 0.0511 BFGS: 10 17:58:38 -16.710931 0.0016 BFGS: 11 17:58:38 -16.710931 0.0000 BFGS: 12 17:58:38 -16.710931 0.0000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.763070687030247e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8177563855157763, 2.3046998611954998e-32, 1.2710566296007188e-32], [7.698503310428525e-33, 2.8177563855157763, -7.52522303984509e-17], [-2.191876674000821e-32, -7.525223039845093e-17, 2.817756385515776]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.76307069e-11 1.76307069e-11 1.76307069e-11 9.30771529e-28 -8.27965617e-33 -5.65842600e-49] energy per atom = -8.355465324916686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0