element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 17:26:47 1.524684 158.772460 BFGS: 1 17:26:47 -16.872636 40.716321 BFGS: 2 17:26:47 -18.519177 33.904172 BFGS: 3 17:26:47 -19.835269 29.254511 BFGS: 4 17:26:48 -20.968982 25.664353 BFGS: 5 17:26:48 -21.974882 22.705998 BFGS: 6 17:26:48 -22.878494 20.170860 BFGS: 7 17:26:48 -23.693717 17.943207 BFGS: 8 17:26:48 -24.429131 15.953059 BFGS: 9 17:26:48 -25.090698 14.155270 BFGS: 10 17:26:48 -25.683017 12.519107 BFGS: 11 17:26:48 -26.209969 11.022627 BFGS: 12 17:26:48 -26.675031 9.649467 BFGS: 13 17:26:48 -27.081449 8.386909 BFGS: 14 17:26:48 -27.432323 7.224679 BFGS: 15 17:26:48 -27.730643 6.154144 BFGS: 16 17:26:48 -27.979314 5.167754 BFGS: 17 17:26:48 -28.181157 4.258576 BFGS: 18 17:26:48 -28.338912 3.419813 BFGS: 19 17:26:48 -28.455235 2.644057 BFGS: 20 17:26:48 -28.532705 1.921628 BFGS: 21 17:26:48 -28.573848 1.234824 BFGS: 22 17:26:48 -28.582684 0.791677 BFGS: 23 17:26:48 -28.584157 0.648736 BFGS: 24 17:26:48 -28.587928 0.220092 BFGS: 25 17:26:48 -28.589802 0.075981 BFGS: 26 17:26:48 -28.590481 0.103030 BFGS: 27 17:26:48 -28.590726 0.080070 BFGS: 28 17:26:48 -28.591070 0.080941 BFGS: 29 17:26:48 -28.591644 0.089185 BFGS: 30 17:26:48 -28.592334 0.068893 BFGS: 31 17:26:48 -28.592723 0.045519 BFGS: 32 17:26:48 -28.592799 0.012122 BFGS: 33 17:26:48 -28.592804 0.001183 BFGS: 34 17:26:48 -28.592804 0.000061 BFGS: 35 17:26:48 -28.592804 0.000004 BFGS: 36 17:26:48 -28.592804 0.000000 BFGS: 37 17:26:48 -28.592804 0.000000 Minimization converged after 37 steps. Maximum force component: 4.175246625433976e-09 eV/Angstrom Maximum stress component: 3.7234959079059244e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[5.77438090e-34 5.00000000e-01 6.08785165e-01] [5.00000000e-01 8.67080231e-34 1.08785165e-01] [1.09885212e-33 5.00000000e-01 3.91214835e-01] [5.00000000e-01 0.00000000e+00 8.91214835e-01] [8.39773164e-35 0.00000000e+00 2.50000000e-01] [7.48978715e-34 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.553867104840141, 6.263027541650118e-36, -4.8507194894451986e-32], [-7.936898651616672e-37, 3.553867104840139, -5.154109561128732e-17], [-4.435731320119289e-33, -1.1468898869553426e-16, 8.122612920806368]]) forces = [[ 2.28008800e-42 5.89532971e-26 -4.17524663e-09] [ 2.28008800e-42 5.89532971e-26 -4.17524663e-09] [-2.28008800e-42 -5.89532971e-26 4.17524663e-09] [-2.28008800e-42 -5.89532971e-26 4.17524663e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.75219176e-31 5.65460372e-48 -4.00475736e-31]] stress = [-3.72349591e-11 -3.72349591e-11 2.33951281e-11 1.98086424e-27 -4.26995717e-34 -8.80193180e-50] energy per atom = -4.76546728655476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0