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_001 ==== 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 12:18:20 -51.450284 0.180521 BFGS: 1 12:18:20 -51.451632 0.167698 BFGS: 2 12:18:20 -51.459997 0.003405 BFGS: 3 12:18:20 -51.460000 0.000062 BFGS: 4 12:18:20 -51.460000 0.000000 BFGS: 5 12:18:20 -51.460000 0.000000 Minimization converged after 5 steps. Maximum force component: 2.0330610112177967e-30 eV/Angstrom Maximum stress component: 1.4582033321853627e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[1.64461171e-38 1.56731982e-38 1.56731982e-38] [1.33470774e-38 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, -4.241009173280507e-33, 1.703224865180061e-33], [-4.713238704341478e-34, 4.359687349293422, 9.754436775590388e-21], [-1.3277179820782782e-34, 9.754436775590392e-21, 4.359687349293422]]) forces = [[ 3.58248636e-32 3.58248636e-32 2.68686477e-32] [ 5.37372955e-32 5.37372955e-32 5.37372955e-32] [ 7.16497273e-32 3.58248636e-32 -3.58248636e-32] [ 3.58248636e-32 3.58248636e-32 2.68686477e-32] [ 7.52322136e-31 -1.79124318e-31 -2.03306101e-30] [ 1.43299455e-31 8.95621591e-31 -1.55838157e-30] [ 5.73197818e-31 -1.79124318e-31 1.14639564e-30] [ 7.16497273e-32 4.11985932e-31 1.79124318e-31]] stress = [-1.45820333e-14 -1.45820333e-14 -1.45820333e-14 2.95334741e-31 1.64552276e-64 -2.60975036e-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