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: 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 = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 16:55:03 -4.154655 1.236051 BFGS: 1 16:55:03 -4.230029 2.571967 BFGS: 2 16:55:03 -4.248452 8.172174 BFGS: 3 16:55:03 -4.290542 3.212996 BFGS: 4 16:55:03 -4.341136 2.040812 BFGS: 5 16:55:03 -4.231749 9.583010 BFGS: 6 16:55:03 -4.358872 1.639999 BFGS: 7 16:55:03 -4.369953 1.561265 BFGS: 8 16:55:03 -4.199295 13.523388 BFGS: 9 16:55:03 -4.377542 1.136229 BFGS: 10 16:55:03 -4.380260 0.605929 BFGS: 11 16:55:03 -4.381280 0.039403 BFGS: 12 16:55:03 -4.381296 0.025406 BFGS: 13 16:55:03 -4.381299 0.002713 BFGS: 14 16:55:03 -4.381299 0.000123 BFGS: 15 16:55:03 -4.381299 0.000001 BFGS: 16 16:55:03 -4.381299 0.000000 BFGS: 17 16:55:03 -4.381299 0.000000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7824756790604058e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.557187130159448, -5.573904488038089e-17, -2.811070122292238e-35], [-1.278593565079724, 2.2145890169487057, 9.084173886543258e-36], [2.553340020172608e-36, 6.003528357963476e-34, 2.366171834214623]]) forces = [[0. 0. 0.]] stress = [-1.78247568e-11 -1.78247568e-11 1.38038078e-12 -7.35073995e-35 1.27318551e-34 3.77085717e-27] energy per atom = -4.381299177696486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0