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_001 ==== 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 09:48:02 -16.459813 1.894545 BFGS: 1 09:48:02 -16.552444 1.758719 BFGS: 2 09:48:02 -16.690808 1.028396 BFGS: 3 09:48:02 -16.776881 1.038730 BFGS: 4 09:48:02 -17.015487 3.319305 BFGS: 5 09:48:02 -16.977743 8.199622 BFGS: 6 09:48:02 -17.112897 1.980298 BFGS: 7 09:48:02 -17.139919 0.841545 BFGS: 8 09:48:02 -17.148038 0.848094 BFGS: 9 09:48:02 -17.152225 0.741789 BFGS: 10 09:48:02 -17.164763 0.667487 BFGS: 11 09:48:02 -17.168259 0.246089 BFGS: 12 09:48:02 -17.168516 0.118562 BFGS: 13 09:48:02 -17.168570 0.007077 BFGS: 14 09:48:02 -17.168571 0.000439 BFGS: 15 09:48:02 -17.168571 0.000012 BFGS: 16 09:48:02 -17.168571 0.000001 BFGS: 17 09:48:02 -17.168571 0.000000 Minimization converged after 17 steps. Maximum force component: 3.1413799825893994e-31 eV/Angstrom Maximum stress component: 2.1968699161917226e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[7.55588366e-35 4.63320217e-33 0.00000000e+00] [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, 2.3679372319195244e-36, 2.5111701929899234e-38], [3.09140944901525e-36, 4.592839229483701, -5.549812104872366e-19], [6.531602309816869e-37, -2.9211179616658694e-19, 2.548590221103614]]) forces = [[ 5.30729196e-33 7.07638928e-33 -8.55083945e-52] [-1.30984437e-68 -1.94600705e-32 2.35148085e-51] [ 3.53819464e-33 5.30729196e-33 -3.14137998e-31] [ 3.53819464e-33 3.53819464e-33 -9.42413995e-32]] stress = [ 1.90322154e-10 1.90322154e-10 2.19686992e-10 -1.05728729e-26 -1.31628283e-34 4.26588611e-51] 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