element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:46:20 -51.107997 0.069428 BFGS: 1 15:46:20 -51.108198 0.065816 BFGS: 2 15:46:20 -51.109975 0.000406 BFGS: 3 15:46:20 -51.109975 0.000002 BFGS: 4 15:46:20 -51.109975 0.000000 Minimization converged after 4 steps. Maximum force component: 3.5203287033416616e-31 eV/Angstrom Maximum stress component: 3.0828672780922465e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.71704014e-37 5.00000000e-01] [7.50000000e-01 7.32381277e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.00755602e-36] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [9.92313148e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.67424965e-37 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.23901338e-37] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.66168248e-33 7.50000000e-01] [5.00000000e-01 3.66291394e-33 2.50000000e-01]] cellpar = Cell([[6.720070465945181, -5.196943993816301e-32, -1.333363697363623e-32], [-3.912995239631862e-32, 6.720070465945181, -2.5029455888519058e-20], [3.031847180160962e-34, -2.5029455888614452e-20, 6.720070465945181]]) forces = [[-1.24246895e-31 -8.52040342e-33 -4.31412831e-34] [ 6.90260530e-33 4.46242647e-33 -1.29423849e-33] [-4.31412831e-34 9.66364742e-32 -8.56758920e-33] [-1.72565133e-33 -3.52032870e-31 5.01517416e-33] [-8.21032545e-33 1.72565133e-33 -2.19157718e-31] [ 4.54331638e-33 -1.72565133e-33 8.28312636e-32] [-1.57061234e-33 1.96724251e-31 4.74554114e-33] [-5.66229341e-34 -5.86721451e-32 -8.62825663e-33] [ 2.27785975e-31 4.31412831e-33 -1.07853208e-33] [-8.97338689e-32 -8.62825663e-33 -6.47119247e-34] [-8.19684379e-33 1.61779812e-33 2.38139883e-31] [ 4.31412831e-33 -1.61779812e-33 -2.22609021e-31]] stress = [ 3.08286728e-12 3.08286728e-12 3.08286728e-12 -5.91881839e-29 -4.54905885e-35 8.70128527e-52] energy per atom = -4.259164552312489 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0