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_DuLenoskyHennig_2011_Si__SM_662785656123_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 17:24:54 -15.607777 0.241288 BFGS: 1 17:24:54 -15.610318 0.267120 BFGS: 2 17:24:54 -15.646371 0.634138 BFGS: 3 17:24:54 -15.763341 1.256760 BFGS: 4 17:24:54 -15.945077 1.711257 BFGS: 5 17:24:54 -16.175055 1.794935 BFGS: 6 17:24:54 -16.372255 0.928170 BFGS: 7 17:24:54 -16.364220 1.409580 BFGS: 8 17:24:54 -16.404844 0.216987 BFGS: 9 17:24:54 -16.406450 0.050744 BFGS: 10 17:24:54 -16.406522 0.017464 BFGS: 11 17:24:54 -16.406527 0.015560 BFGS: 12 17:24:54 -16.406550 0.000018 BFGS: 13 17:24:54 -16.406550 0.000000 BFGS: 14 17:24:54 -16.406550 0.000000 Minimization converged after 14 steps. Maximum force component: 5.578090208019644e-32 eV/Angstrom Maximum stress component: 6.2919693180701146e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.76192654e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.21949218e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.525484416206919, -2.1938109087645348e-36, -1.4726167810572486e-39], [-1.375150247203704e-36, 4.525484416206918, -2.4232634233554033e-19], [-2.26067847296152e-38, -1.329217384099568e-19, 2.4770155585814515]]) forces = [[ 2.78904510e-32 2.78904510e-32 -1.52657870e-32] [ 5.57809021e-32 5.57809021e-32 -7.63289350e-33] [ 8.33569266e-69 -2.78904510e-32 1.52657870e-32] [ 1.39452255e-32 -5.57809021e-32 1.52657870e-32]] stress = [3.90848364e-12 3.90848364e-12 6.29196932e-12 5.07293176e-30 6.87237214e-35 4.32950726e-53] energy per atom = -4.101637601506045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0