element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:42:30 -43.346257 0.044162 BFGS: 1 15:42:30 -43.346338 0.041330 BFGS: 2 15:42:30 -43.346910 0.000177 BFGS: 3 15:42:30 -43.346910 0.000001 BFGS: 4 15:42:30 -43.346910 0.000000 Minimization converged after 4 steps. Maximum force component: 5.042895807610982e-32 eV/Angstrom Maximum stress component: 6.403244748984492e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.40329852e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.39107662e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.47405130169553, 3.7529953106223538e-34, 7.604987018085401e-36], [-3.752904958522727e-34, 5.47405130169553, -5.611324242070413e-22], [5.5076975546424426e-33, -5.61132424206666e-22, 5.47405130169553]]) forces = [[ 5.04289581e-32 2.95193901e-32 1.12454819e-32] [ 8.43411146e-33 5.62274097e-33 -3.23307606e-32] [ 5.62274097e-33 -1.82739082e-32 1.97674487e-32] [ 2.44602554e-65 -2.67080196e-32 2.24909639e-32] [-2.81137049e-33 5.62274097e-33 -1.12454819e-32] [ 1.12454819e-32 -2.24909639e-32 -2.81137049e-32] [-8.43411146e-33 -5.97416228e-33 4.91989835e-33] [ 3.09250753e-32 1.40568524e-32 -2.81137049e-33]] stress = [-6.40324475e-13 -6.40324475e-13 -6.40324475e-13 7.56021776e-35 1.71392373e-35 1.90284138e-51] energy per atom = -2.2551189425107485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0