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 20:05:35 -51.450284 0.180521 BFGS: 1 20:05:35 -51.451632 0.167698 BFGS: 2 20:05:35 -51.459997 0.003405 BFGS: 3 20:05:35 -51.460000 0.000062 BFGS: 4 20:05:35 -51.460000 0.000000 BFGS: 5 20:05:35 -51.460000 0.000000 Minimization converged after 5 steps. Maximum force component: 7.422463934126649e-31 eV/Angstrom Maximum stress component: 1.3898326793120358e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75]] cellpar = Cell([[4.359687349293423, 1.838973120273692e-33, -2.1485611258642685e-35], [-7.068718062976545e-34, 4.359687349293423, -7.889690286505187e-20], [1.7000911152637433e-34, -7.889690286505267e-20, 4.359687349293423]]) forces = [[-5.16989952e-67 -1.11952699e-33 -1.79124318e-32] [ 1.79124318e-32 8.95621591e-33 -2.68686477e-32] [-3.95205128e-66 1.79124318e-32 -2.68686477e-32] [ 1.79124318e-32 -2.23905398e-33 8.95621591e-33] [ 4.92591875e-32 -3.67204852e-31 -7.42246393e-31] [-2.50774045e-31 2.50774045e-31 -2.86598909e-31] [ 8.95621591e-33 -3.94073500e-31 -2.28383506e-31] [-2.95555125e-31 3.22423773e-31 4.88113767e-31]] stress = [-1.38983268e-14 -1.38983268e-14 -1.38983268e-14 -1.17270353e-30 2.16166561e-34 7.96610212e-51] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0