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 17:23:55 -15.607777 0.241288 BFGS: 1 17:23:55 -15.610318 0.267120 BFGS: 2 17:23:55 -15.646371 0.634138 BFGS: 3 17:23:55 -15.763341 1.256760 BFGS: 4 17:23:55 -15.945077 1.711257 BFGS: 5 17:23:55 -16.175055 1.794935 BFGS: 6 17:23:55 -16.372255 0.928170 BFGS: 7 17:23:55 -16.364220 1.409580 BFGS: 8 17:23:55 -16.404844 0.216987 BFGS: 9 17:23:55 -16.406450 0.050744 BFGS: 10 17:23:55 -16.406522 0.017464 BFGS: 11 17:23:55 -16.406527 0.015560 BFGS: 12 17:23:55 -16.406550 0.000018 BFGS: 13 17:23:55 -16.406550 0.000000 BFGS: 14 17:23:55 -16.406550 0.000000 Minimization converged after 14 steps. Maximum force component: 6.10631479934092e-32 eV/Angstrom Maximum stress component: 6.293417127193544e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[2.77181696e-33 0.00000000e+00 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([[4.525484416206918, -2.7163989061343847e-36, -2.3193246282335654e-40], [7.916686228991988e-37, 4.52548441620692, 8.805515707720902e-18], [-6.138876270819156e-39, 4.810017090555121e-18, 2.477015558581452]]) forces = [[ 1.51334984e-70 -1.18576076e-49 -6.10631480e-32] [ 5.67506190e-71 -4.44660285e-50 -2.28986805e-32] [-1.13501238e-70 8.89320571e-50 4.57973610e-32] [-7.56674921e-71 5.92880381e-50 3.05315740e-32]] stress = [ 3.90937209e-12 3.90937209e-12 6.29341713e-12 -1.59628743e-29 5.01597123e-51 -7.55197917e-65] 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