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: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 14:40:11 0.962018 27.0137 BFGS: 1 14:40:11 -1.315443 15.3872 BFGS: 2 14:40:11 -2.490783 5.6941 BFGS: 3 14:40:11 -2.707396 0.9886 BFGS: 4 14:40:11 -2.714276 0.1452 BFGS: 5 14:40:11 -2.714445 0.0240 BFGS: 6 14:40:11 -2.714453 0.0075 BFGS: 7 14:40:11 -2.714454 0.0007 BFGS: 8 14:40:11 -2.714454 0.0001 BFGS: 9 14:40:11 -2.714454 0.0000 BFGS: 10 14:40:11 -2.714454 0.0000 BFGS: 11 14:40:11 -2.714454 0.0000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.02827096128537e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.9898876973157007, -2.6791774841899694e-17, -2.7978263943089805e-36], [-1.4949438486578503, 2.589318700337957, 3.997478227088773e-36], [5.707087274964237e-35, -4.6002117346014015e-35, 2.73116864509272]]) forces = [[0. 0. 0.]] stress = [-2.08179339e-12 -2.08179339e-12 -2.02827096e-11 5.25603288e-46 2.11691401e-46 -1.69348829e-29] energy per atom = -2.7144535426748946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0