element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 14:49:36 -58.905067 2.334632 BFGS: 1 14:49:36 -58.407114 10.301749 BFGS: 2 14:49:36 -58.919823 2.032337 BFGS: 3 14:49:36 -58.843435 3.424270 BFGS: 4 14:49:36 -58.951367 0.344999 BFGS: 5 14:49:36 -58.952876 0.273837 BFGS: 6 14:49:36 -58.956191 0.310464 BFGS: 7 14:49:36 -58.958446 0.354151 BFGS: 8 14:49:36 -58.959802 0.165237 BFGS: 9 14:49:36 -58.959976 0.029613 BFGS: 10 14:49:36 -58.959986 0.008658 BFGS: 11 14:49:36 -58.959989 0.008437 BFGS: 12 14:49:36 -58.959996 0.011593 BFGS: 13 14:49:36 -58.959999 0.008110 BFGS: 14 14:49:36 -58.960000 0.002063 BFGS: 15 14:49:36 -58.960000 0.000177 BFGS: 16 14:49:36 -58.960000 0.000007 BFGS: 17 14:49:36 -58.960000 0.000001 BFGS: 18 14:49:36 -58.960000 0.000000 BFGS: 19 14:49:36 -58.960000 0.000000 Minimization converged after 19 steps. Maximum force component: 4.320234170407389e-10 eV/Angstrom Maximum stress component: 3.8437538714334015e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 9.37500000e-02] [0.00000000e+00 0.00000000e+00 5.93750000e-01] [4.28389132e-35 1.04841714e-34 9.06250000e-01] [0.00000000e+00 9.27294270e-36 4.06250000e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 3.43750000e-01] [3.33333333e-01 6.66666667e-01 8.43750000e-01]] cellpar = Cell([[2.522249887085788, 6.3708710205521385e-19, -4.830545628170767e-36], [-1.261124943542894, 2.1843324769087253, -9.296336563715459e-36], [-2.853410350316887e-35, -8.296289197885926e-35, 8.237633636183357]]) forces = [[-4.14521735e-31 -5.74378165e-31 4.32023417e-10] [ 6.63234776e-31 5.74378165e-31 4.32023417e-10] [-6.63234776e-31 -1.14875633e-30 -4.32023417e-10] [ 4.97426082e-31 8.61567248e-31 -4.32023417e-10] [ 6.63234776e-31 -5.74378165e-31 -2.23049246e-10] [-1.28501738e-30 -2.15391812e-31 -2.23049246e-10] [-4.14521735e-31 4.30783624e-31 2.23049246e-10] [-7.72613902e-46 -2.24637454e-45 2.23049246e-10]] stress = [ 8.88568987e-12 8.88568987e-12 -3.84375387e-11 1.91803830e-32 1.58197133e-33 -1.79844849e-29] energy per atom = -7.369999999995966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0