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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== 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 15:33:51 -4.368374 6.414224 BFGS: 1 15:33:51 -4.685952 2.571127 BFGS: 2 15:33:51 -4.736131 0.299048 BFGS: 3 15:33:51 -4.736928 0.020181 BFGS: 4 15:33:51 -4.736932 0.000112 BFGS: 5 15:33:51 -4.736932 0.000005 BFGS: 6 15:33:51 -4.736932 0.000000 BFGS: 7 15:33:51 -4.736932 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.137998939951219e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.7218817315983266, -7.189440359812492e-18, 3.152269370058377e-36], [-1.3609408657991633, 2.3572187256609274, -3.933879779238995e-36], [1.5403186596774083e-38, 4.360995351577622e-34, 2.7027177495755392]]) forces = [[0. 0. 0.]] stress = [-3.30357627e-10 -3.30357627e-10 -6.13799894e-10 -1.07727613e-43 -5.48579779e-44 -1.66804812e-25] energy per atom = -4.736932083991506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0