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 23:11:28 -37.020798 0.238397 BFGS: 1 23:11:28 -37.023158 0.223578 BFGS: 2 23:11:28 -37.039999 0.001344 BFGS: 3 23:11:28 -37.040000 0.000042 BFGS: 4 23:11:29 -37.040000 0.000000 Minimization converged after 4 steps. Maximum force component: 8.925632425065717e-32 eV/Angstrom Maximum stress component: 3.669718776171152e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.46667390e-33 4.49383654e-34 0.00000000e+00] [5.77778983e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.06023672e-33] [5.00000000e-01 0.00000000e+00 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([[5.430999984504529, 3.7843622689781935e-34, -1.948903910095305e-34], [-3.7827267030667054e-34, 5.430999984504529, 2.530918716053081e-21], [-5.525172861264303e-33, 2.5309187160591323e-21, 5.430999984504529]]) forces = [[-6.69422432e-32 2.23140811e-32 6.69422432e-32] [ 2.23140811e-32 -4.46281621e-32 3.34711216e-32] [-5.57852027e-32 4.46281621e-32 4.46281621e-32] [ 2.23140811e-32 8.92563243e-32 2.23140811e-32] [ 2.23140811e-32 -1.11570405e-32 2.23140811e-32] [ 3.34711216e-32 6.69422432e-32 -1.11570405e-32] [ 1.11570405e-32 5.57852027e-32 -2.92872314e-32] [ 2.23140811e-32 -6.69422432e-32 -2.23140811e-32]] stress = [ 3.66971878e-10 3.66971878e-10 3.66971878e-10 -8.14912659e-26 2.78592613e-34 -9.27936867e-50] 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