element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 14:40:38 -4.071617 1.2641 BFGS: 1 14:40:38 -4.094532 0.6452 BFGS: 2 14:40:38 -4.103084 0.0592 BFGS: 3 14:40:38 -4.103173 0.0236 BFGS: 4 14:40:38 -4.103193 0.0006 BFGS: 5 14:40:38 -4.103193 0.0000 BFGS: 6 14:40:38 -4.103193 0.0000 BFGS: 7 14:40:38 -4.103193 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0193062827164213e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.6132128103919205, 6.998240545052054e-18, 5.6689803277770675e-39], [-1.3066064051959603, 2.263108679294331, -2.923121062030417e-37], [-9.038128220737991e-38, 1.0772131487647334e-35, 2.574541846346756]]) forces = [[0. 0. 0.]] stress = [2.01930628e-10 2.01930628e-10 1.82475935e-10 3.80371322e-46 4.23053075e-46 1.99131520e-26] energy per atom = -4.103193170882496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0