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: 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 = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:24:53 -16.459813 1.894545 BFGS: 1 17:24:53 -16.552444 1.758719 BFGS: 2 17:24:53 -16.690808 1.028396 BFGS: 3 17:24:53 -16.776881 1.038730 BFGS: 4 17:24:53 -17.015487 3.319305 BFGS: 5 17:24:53 -16.977743 8.199621 BFGS: 6 17:24:53 -17.112897 1.980298 BFGS: 7 17:24:53 -17.139919 0.841545 BFGS: 8 17:24:53 -17.148038 0.848094 BFGS: 9 17:24:53 -17.152225 0.741789 BFGS: 10 17:24:53 -17.164763 0.667487 BFGS: 11 17:24:53 -17.168259 0.246089 BFGS: 12 17:24:53 -17.168516 0.118562 BFGS: 13 17:24:53 -17.168570 0.007077 BFGS: 14 17:24:53 -17.168571 0.000439 BFGS: 15 17:24:53 -17.168571 0.000012 BFGS: 16 17:24:53 -17.168571 0.000001 BFGS: 17 17:24:53 -17.168571 0.000000 Minimization converged after 17 steps. Maximum force component: 2.26444457006568e-31 eV/Angstrom Maximum stress component: 2.1970048927546174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.62640605e-34 0.00000000e+00 2.00296714e-32] [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([[4.592839229483703, 6.82460116977632e-36, -7.557282311672715e-40], [-6.038427698532881e-36, 4.592839229483703, 3.2049822669060045e-19], [-1.4131385654860985e-38, 1.7330647707788025e-19, 2.5485902211036136]]) forces = [[ 1.13222229e-31 -1.98138900e-31 -1.38265598e-50] [-8.49166714e-32 -5.66111143e-32 -3.95044564e-51] [-8.49166714e-32 -1.13222229e-31 -7.90089129e-51] [ 1.13222229e-31 2.26444457e-31 1.58017826e-50]] stress = [ 1.90334600e-10 1.90334600e-10 2.19700489e-10 -9.77583648e-28 5.26513133e-34 -7.60237857e-52] energy per atom = -4.292142659291312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0