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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 17:28:58 -37.016621 0.2792 BFGS: 1 17:28:58 -37.019845 0.2595 BFGS: 2 17:28:58 -37.039986 0.0075 BFGS: 3 17:28:58 -37.040002 0.0001 BFGS: 4 17:28:59 -37.040002 0.0000 BFGS: 5 17:28:59 -37.040002 0.0000 Minimization converged after 5 steps. Maximum force component: 3.2345897006449504e-31 eV/Angstrom Maximum stress component: 3.686533884001371e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.02715848e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.60492789e-33 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([[5.429401920681428, 1.8916868877576572e-34, -5.784557766653313e-35], [2.956056983998716e-34, 5.429401920681428, -1.271989900367991e-21], [-1.3576586501864652e-35, -1.2719899003680027e-21, 5.429401920681428]]) forces = [[ 2.23075152e-32 -7.80763031e-32 1.31056652e-31] [ 1.22691333e-31 1.61729485e-31 3.23458970e-31] [ 2.28652031e-31 3.01151455e-31 -4.46150304e-32] [-4.46150304e-32 -1.78460121e-31 1.11537576e-32] [-4.46617333e-66 -7.80763031e-32 8.60930664e-32] [ 3.34612728e-32 1.50575727e-31 -8.92300607e-32] [ 2.23075152e-32 8.36531819e-32 8.92300607e-32] [ 5.01919091e-32 -5.57687879e-33 1.95190758e-31]] stress = [ 3.68653388e-14 3.68653388e-14 3.68653388e-14 1.72428450e-30 -7.02324107e-65 -1.36626364e-64] energy per atom = -4.630000272627998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0