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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 16:27:56 -36.832228 0.271052 BFGS: 1 16:27:56 -36.835267 0.252199 BFGS: 2 16:27:56 -36.854360 0.000478 BFGS: 3 16:27:56 -36.854360 0.000016 BFGS: 4 16:27:56 -36.854360 0.000000 Minimization converged after 4 steps. Maximum force component: 3.2910516318378303e-31 eV/Angstrom Maximum stress component: 4.849922612550847e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.98767307e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.56565367e-34 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([[5.4305456724367005, -1.8914867315370639e-34, -4.226124176736696e-36], [2.1138138190321726e-39, 5.4305456724367005, -1.434965925800209e-20], [1.3392206146994154e-36, -1.4349659258003034e-20, 5.4305456724367005]]) forces = [[-9.13406279e-32 3.29105163e-31 -2.09177010e-33] [-4.81107124e-32 5.02024825e-32 -1.00404965e-31] [-6.69366434e-32 -8.36708042e-33 -4.18354021e-32] [-1.11561072e-32 -2.62168520e-31 -8.36708042e-32] [ 2.78902681e-32 2.51012413e-31 4.88079691e-33] [-6.13585897e-32 -1.00404965e-31 -4.74134557e-32] [-1.67341608e-32 5.57805361e-32 2.92847815e-32] [-1.31084260e-31 5.85695629e-32 -7.80927506e-32]] stress = [ 4.84992261e-11 4.84992261e-11 4.84992261e-11 1.33038671e-29 3.48299036e-35 -1.56472550e-52] energy per atom = -4.6067950401210815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0