element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:28:27 -37.020798 0.238397 BFGS: 1 15:28:27 -37.023158 0.223578 BFGS: 2 15:28:27 -37.039999 0.001344 BFGS: 3 15:28:27 -37.040000 0.000042 BFGS: 4 15:28:27 -37.040000 0.000000 Minimization converged after 4 steps. Maximum force component: 2.008267295639786e-31 eV/Angstrom Maximum stress component: 3.66971591395615e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.47654629e-33 0.00000000e+00 0.00000000e+00] [2.31111593e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00364507e-33] [5.00000000e-01 1.34810220e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.4309999845045285, 1.6424715278162648e-37, 4.540734801805863e-34], [-1.8037438288125427e-40, 5.4309999845045285, -4.287963472008793e-21], [-1.1345084939757965e-32, -4.287963471996689e-21, 5.4309999845045285]]) forces = [[ 2.33064943e-64 1.22727446e-31 -1.11570405e-31] [-7.25207635e-32 -2.23140811e-32 -8.64670641e-32] [-2.23140811e-32 -2.00826730e-31 -5.57852027e-32] [-1.11570405e-31 -7.80992837e-32 -1.11570405e-32] [-2.23140811e-32 6.69422432e-32 1.22727446e-31] [ 2.00826730e-31 1.22727446e-31 -1.45041527e-31] [-3.34711216e-32 1.00413365e-31 6.69422432e-32] [-5.57852027e-32 2.23140811e-32 4.46281621e-32]] stress = [ 3.66971591e-10 3.66971591e-10 3.66971591e-10 -8.14842064e-26 2.78592613e-34 4.84503044e-55] energy per atom = -4.630000000667423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0