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_HuangDongLiu_2018_Si__MO_050147023220_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 17:29:27 -37.020845 0.2375 BFGS: 1 17:29:27 -37.023188 0.2229 BFGS: 2 17:29:27 -37.040000 0.0013 BFGS: 3 17:29:27 -37.040000 0.0000 BFGS: 4 17:29:28 -37.040000 0.0000 Minimization converged after 4 steps. Maximum force component: 6.024801414128312e-31 eV/Angstrom Maximum stress component: 4.598111414174076e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.02864532e-32 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.45557557e-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([[5.430999558311566, -3.4000286832551534e-34, 7.995137989309098e-36], [7.565437671018075e-34, 5.430999558311566, -4.363593023946957e-20], [-7.856853551409921e-35, -4.363593023946936e-20, 5.430999558311566]]) forces = [[-8.92563172e-32 2.34297833e-31 -1.11570397e-32] [-1.78512634e-31 6.02480141e-31 4.46281586e-32] [ 1.11570397e-31 -2.45454872e-31 1.00413357e-31] [-2.56611912e-31 -3.23554150e-31 -1.78512634e-31] [-2.23140793e-32 4.90909745e-31 1.75723375e-31] [ 6.97314978e-32 -3.12397110e-31 2.23140793e-32] [ 5.29959384e-32 -3.68182309e-31 8.36777974e-33] [ 6.69422379e-32 -8.92563172e-32 4.46281586e-32]] stress = [ 4.59811141e-10 4.59811141e-10 4.59811141e-10 -4.78847635e-27 -5.12583215e-60 3.00949735e-59] energy per atom = -4.630000028117055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0