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_DuLenoskyHennig_2011_Si__MO_883726743759_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 16:43:58 -15.607777 0.241288 BFGS: 1 16:43:58 -15.610318 0.267120 BFGS: 2 16:43:58 -15.646371 0.634138 BFGS: 3 16:43:58 -15.763341 1.256760 BFGS: 4 16:43:58 -15.945077 1.711257 BFGS: 5 16:43:58 -16.175055 1.794935 BFGS: 6 16:43:58 -16.372255 0.928170 BFGS: 7 16:43:58 -16.364220 1.409580 BFGS: 8 16:43:58 -16.404844 0.216987 BFGS: 9 16:43:58 -16.406450 0.050744 BFGS: 10 16:43:58 -16.406522 0.017464 BFGS: 11 16:43:58 -16.406527 0.015560 BFGS: 12 16:43:58 -16.406550 0.000018 BFGS: 13 16:43:58 -16.406550 0.000000 BFGS: 14 16:43:58 -16.406550 0.000000 Minimization converged after 14 steps. Maximum force component: 7.632893499176146e-32 eV/Angstrom Maximum stress component: 6.287100131695553e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[9.06097630e-33 9.55115879e-33 1.33852573e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.48905322e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.5254844162069165, 1.5929222674732496e-36, -6.716112603955276e-38], [3.538218090775686e-36, 4.525484416206918, 8.946089798023069e-17], [2.874954407892302e-53, 4.929231117861136e-17, 2.4770155585814506]]) forces = [[ 2.44041447e-32 2.78904510e-32 7.63289350e-32] [ 1.39452255e-32 3.48630638e-33 2.28986805e-32] [ 1.24199665e-32 -1.39452255e-32 -2.75672676e-49] [ 2.26609915e-32 5.22945957e-33 1.03377253e-49]] stress = [ 3.90398935e-12 3.90398935e-12 6.28710013e-12 -1.81629766e-28 -2.34502734e-65 -2.79743751e-64] energy per atom = -4.101637601506046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0