element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 14:15:27 -4.402276 0.7243 BFGS: 1 14:15:27 -4.418087 0.3016 BFGS: 2 14:15:27 -4.420471 0.2380 BFGS: 3 14:15:27 -4.420843 0.1447 BFGS: 4 14:15:27 -4.421156 0.0115 BFGS: 5 14:15:27 -4.421157 0.0014 BFGS: 6 14:15:27 -4.421157 0.0000 BFGS: 7 14:15:27 -4.421157 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4089546396379959e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.802028313621317, 2.0111005160959737e-33, 4.1283209028988584e-33], [6.807093806122187e-33, 1.802028313621317, -3.8350130472635294e-19], [2.1147165806990017e-33, -3.83501304726349e-19, 1.802028313621317]]) forces = [[0. 0. 0.]] stress = [-1.40895464e-11 -1.40895464e-11 -1.40895464e-11 2.69944358e-27 3.52797563e-45 -1.49478726e-59] energy per atom = -4.421157152659821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0