element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3792'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.3792, 0, 0], [0, 4.3792, 0], [0, 0, 4.3792]] ========================================= Step Time Energy fmax BFGS: 0 18:15:23 -2.719441 0.010339 BFGS: 1 18:15:23 -2.719445 0.010297 BFGS: 2 18:15:23 -2.720000 0.000219 BFGS: 3 18:15:23 -2.720000 0.000004 BFGS: 4 18:15:23 -2.720000 0.000000 Minimization converged after 4 steps. Maximum force component: 3.009224797014989e-30 eV/Angstrom Maximum stress component: 1.8275542140608838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[9.45857779e-40 0.00000000e+00 0.00000000e+00] [1.01070012e-39 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.359594994465969, 2.592061720564439e-41, 3.125896939566444e-38], [7.366367661895254e-36, 4.359594994465969, 2.922757144628843e-23], [8.986459913013759e-37, 2.9227571446288413e-23, 4.359594994465969]]) forces = [[-2.86592838e-31 -2.86592838e-31 -2.14944628e-31] [ 2.14944628e-31 -5.73185676e-31 2.86592838e-31] [-2.86592838e-31 -4.29889257e-31 -2.88206106e-54] [-2.14944628e-31 -2.86592838e-31 2.86592838e-31] [ 1.86285345e-30 2.29274270e-30 -1.86285345e-30] [-1.43296419e-31 1.43296419e-31 -1.14637135e-30] [ 9.31426723e-31 3.00922480e-30 2.86592838e-31] [ 9.68506577e-67 5.73185676e-31 3.84274808e-54]] stress = [ 1.82755421e-10 1.82755421e-10 1.82755421e-10 -5.06037649e-27 -6.91762304e-33 1.84433375e-49] energy per atom = -0.3400000000065632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0