element(s): ['Si'] AFLOW prototype label: A_tI4_141_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: ['4.8146', '0.54949529'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 16:23:38 -16.459813 1.894545 BFGS: 1 16:23:38 -16.552444 1.758719 BFGS: 2 16:23:38 -16.690808 1.028396 BFGS: 3 16:23:38 -16.776881 1.038730 BFGS: 4 16:23:38 -17.015487 3.319305 BFGS: 5 16:23:38 -16.977743 8.199622 BFGS: 6 16:23:38 -17.112897 1.980298 BFGS: 7 16:23:38 -17.139919 0.841545 BFGS: 8 16:23:38 -17.148038 0.848094 BFGS: 9 16:23:38 -17.152225 0.741789 BFGS: 10 16:23:38 -17.164763 0.667487 BFGS: 11 16:23:38 -17.168259 0.246089 BFGS: 12 16:23:38 -17.168516 0.118562 BFGS: 13 16:23:38 -17.168570 0.007077 BFGS: 14 16:23:38 -17.168571 0.000439 BFGS: 15 16:23:38 -17.168571 0.000012 BFGS: 16 16:23:38 -17.168571 0.000001 BFGS: 17 16:23:38 -17.168571 0.000000 Minimization converged after 17 steps. Maximum force component: 6.510278138938829e-31 eV/Angstrom Maximum stress component: 2.196993026430211e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.92365434e-35 6.94082438e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.592839229483701, -9.135763165686332e-36, -1.437484771598571e-38], [-1.4612897899143814e-35, 4.592839229483702, 2.3363110568993855e-17], [1.6258039944152984e-37, 1.2493844031772543e-17, 2.5485902211036144]]) forces = [[-1.13222229e-31 6.51027814e-31 3.31168457e-48] [-5.66111143e-32 2.54750014e-31 1.29587657e-48] [-1.13222229e-31 -2.83055571e-32 -1.43986286e-49] [-2.26444457e-31 -2.54750014e-31 -1.29587657e-48]] stress = [ 1.90331505e-10 1.90331505e-10 2.19699303e-10 -1.26783811e-27 5.26513133e-34 -1.54955940e-51] energy per atom = -4.292142659291313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0