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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:32:02 -10.658430 18.236286 BFGS: 1 15:32:02 -13.503244 22.469065 BFGS: 2 15:32:02 -16.692271 25.157207 BFGS: 3 15:32:02 -19.591763 20.178563 BFGS: 4 15:32:02 -20.656259 11.275740 BFGS: 5 15:32:02 -20.295068 36.603527 BFGS: 6 15:32:02 -20.786917 4.783575 BFGS: 7 15:32:02 -20.829387 2.409310 BFGS: 8 15:32:02 -20.834960 0.355767 BFGS: 9 15:32:02 -20.835047 0.019279 BFGS: 10 15:32:03 -20.835047 0.000363 BFGS: 11 15:32:03 -20.835047 0.000005 BFGS: 12 15:32:03 -20.835047 0.000000 BFGS: 13 15:32:03 -20.835047 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.970557143822503e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.1441872739103855, 1.0505753636698608e-16, 1.168101722354526e-35], [-1.0720936369551928, 1.856920649677696, -1.251641577850981e-35], [2.5099569606767984e-34, 2.9045002900658934e-34, 2.0988350042945343]]) forces = [[0. 0. 0.]] stress = [-3.20281737e-11 -3.20281737e-11 9.97055714e-11 1.61635316e-44 7.22667501e-45 6.49991005e-27] energy per atom = -20.8350474815698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0