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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== 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 09:48:02 -16.921555 1.921597 BFGS: 1 09:48:02 -17.042888 1.514444 BFGS: 2 09:48:02 -17.191792 0.844638 BFGS: 3 09:48:02 -17.258210 0.260138 BFGS: 4 09:48:02 -17.264457 0.072698 BFGS: 5 09:48:02 -17.264654 0.079338 BFGS: 6 09:48:02 -17.264874 0.066033 BFGS: 7 09:48:02 -17.265051 0.030808 BFGS: 8 09:48:02 -17.265100 0.006484 BFGS: 9 09:48:02 -17.265105 0.001144 BFGS: 10 09:48:02 -17.265106 0.000104 BFGS: 11 09:48:02 -17.265106 0.000005 BFGS: 12 09:48:02 -17.265106 0.000000 BFGS: 13 09:48:03 -17.265106 0.000000 Minimization converged after 13 steps. Maximum force component: 4.352189967156179e-31 eV/Angstrom Maximum stress component: 4.2517961790849746e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.03130010e-33 0.00000000e+00 2.90694955e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.68887486e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.999527056241554, -2.27429606358953e-36, -1.1148118472205179e-39], [-3.9758022903864696e-36, 4.999527056241554, -4.485021081239188e-19], [3.8911576271263074e-38, -2.4654235268396755e-19, 2.7103692711321803]]) forces = [[ 9.24358931e-32 -1.34802344e-31 1.20929710e-50] [ 3.08119644e-32 -4.35218997e-31 3.90430205e-50] [ 3.08119644e-32 1.64651435e-31 2.60999067e-34] [ 1.54059822e-31 7.70299109e-32 -6.91026912e-51]] stress = [-4.25179618e-11 -4.25179618e-11 4.19420665e-12 -5.33388763e-29 -2.84258260e-35 -3.15643925e-53] energy per atom = -4.316276411640042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0