element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:39:24 -71.775702 0.7834 BFGS: 1 17:39:24 -71.848487 0.7796 BFGS: 2 17:39:24 -71.999327 0.7478 BFGS: 3 17:39:24 -72.043108 0.7162 BFGS: 4 17:39:24 -72.123049 0.6527 BFGS: 5 17:39:24 -72.204078 0.5832 BFGS: 6 17:39:24 -72.283236 0.5086 BFGS: 7 17:39:24 -72.356815 0.4305 BFGS: 8 17:39:24 -72.421754 0.3449 BFGS: 9 17:39:24 -72.464547 0.3261 BFGS: 10 17:39:24 -72.496155 0.1243 BFGS: 11 17:39:24 -72.500712 0.0111 BFGS: 12 17:39:24 -72.500755 0.0004 BFGS: 13 17:39:24 -72.500755 0.0000 BFGS: 14 17:39:24 -72.500755 0.0000 BFGS: 15 17:39:24 -72.500755 0.0000 BFGS: 16 17:39:24 -72.500755 0.0000 Minimization converged after 16 steps. Maximum force component: 1.3501019865882344e-10 eV/Angstrom Maximum stress component: 7.597803630537431e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.0991995 0.0991995 0.0991995] [0.4008005 0.9008005 0.5991995] [0.9008005 0.5991995 0.4008005] [0.5991995 0.4008005 0.9008005] [0.5991995 0.5991995 0.5991995] [0.9008005 0.4008005 0.0991995] [0.4008005 0.0991995 0.9008005] [0.0991995 0.9008005 0.4008005] [0.9008005 0.9008005 0.9008005] [0.5991995 0.0991995 0.4008005] [0.0991995 0.4008005 0.5991995] [0.4008005 0.5991995 0.0991995] [0.4008005 0.4008005 0.4008005] [0.0991995 0.5991995 0.9008005] [0.5991995 0.9008005 0.0991995] [0.9008005 0.0991995 0.5991995]] cellpar = Cell([[6.483005914612635, -8.211663094979302e-37, 0.0], [-1.51085154147442e-36, 6.483005914612635, 0.0], [0.0, 0.0, 6.483005914612635]]) forces = [[-1.35010199e-10 -1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 -1.35010199e-10 1.35010199e-10] [-1.35010199e-10 1.35010199e-10 1.35010199e-10] [-1.35010199e-10 -1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 -1.35010199e-10 1.35010199e-10] [-1.35010199e-10 1.35010199e-10 1.35010199e-10] [ 1.35010199e-10 1.35010199e-10 1.35010199e-10] [-1.35010199e-10 -1.35010199e-10 1.35010199e-10] [-1.35010199e-10 1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 -1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 1.35010199e-10 1.35010199e-10] [-1.35010199e-10 -1.35010199e-10 1.35010199e-10] [-1.35010199e-10 1.35010199e-10 -1.35010199e-10] [ 1.35010199e-10 -1.35010199e-10 -1.35010199e-10]] stress = [ 7.59780363e-12 7.59780363e-12 7.59780363e-12 0.00000000e+00 0.00000000e+00 -1.95513326e-34] energy per atom = -4.531297213940418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0