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_Wagner_2007_SiC__MO_430846853065_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 09:35:32 -51.450284 0.1805 BFGS: 1 09:35:32 -51.451632 0.1677 BFGS: 2 09:35:32 -51.459997 0.0034 BFGS: 3 09:35:32 -51.460000 0.0001 BFGS: 4 09:35:32 -51.460000 0.0000 BFGS: 5 09:35:32 -51.460000 0.0000 Minimization converged after 5 steps. Maximum force component: 1.8270680453234825e-30 eV/Angstrom Maximum stress component: 1.4572779665193654e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.95212957e-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([[4.359687349293422, 1.8555391638229305e-33, -2.2685864616811673e-35], [-6.774213417113954e-34, 4.359687349293422, -7.889684915464459e-20], [3.5990619377209913e-35, -7.889684915464531e-20, 4.359687349293422]]) forces = [[-3.58248636e-32 -6.26935114e-32 7.16497273e-32] [-1.79124318e-32 -1.79124318e-32 -5.37372955e-32] [-7.16497273e-32 -9.85183750e-32 1.07474591e-31] [-1.79124318e-32 -3.58248636e-32 1.79124318e-32] [ 3.58248636e-31 -3.94073500e-31 5.23658749e-31] [ 1.34343239e-32 5.73197818e-31 3.94073500e-31] [ 5.19460523e-31 -1.79124318e-31 -9.31446454e-31] [-3.94073500e-31 7.88147000e-31 -1.82706805e-30]] stress = [-1.45727797e-14 -1.45727797e-14 -1.45727797e-14 2.85894840e-32 -3.54495788e-65 -4.26397840e-64] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0