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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 18:19:53 1.524684 158.7725 BFGS: 1 18:19:53 -16.872636 40.7163 BFGS: 2 18:19:53 -18.519176 33.9042 BFGS: 3 18:19:53 -19.835269 29.2545 BFGS: 4 18:19:53 -20.968982 25.6644 BFGS: 5 18:19:53 -21.974882 22.7060 BFGS: 6 18:19:53 -22.878494 20.1709 BFGS: 7 18:19:53 -23.693716 17.9432 BFGS: 8 18:19:53 -24.429131 15.9531 BFGS: 9 18:19:53 -25.090697 14.1553 BFGS: 10 18:19:53 -25.683017 12.5191 BFGS: 11 18:19:53 -26.209969 11.0226 BFGS: 12 18:19:53 -26.675031 9.6495 BFGS: 13 18:19:53 -27.081449 8.3869 BFGS: 14 18:19:53 -27.432323 7.2247 BFGS: 15 18:19:53 -27.730643 6.1541 BFGS: 16 18:19:53 -27.979314 5.1678 BFGS: 17 18:19:53 -28.181157 4.2586 BFGS: 18 18:19:53 -28.338912 3.4198 BFGS: 19 18:19:53 -28.455235 2.6441 BFGS: 20 18:19:53 -28.532705 1.9216 BFGS: 21 18:19:53 -28.573848 1.2348 BFGS: 22 18:19:53 -28.582684 0.7917 BFGS: 23 18:19:53 -28.584157 0.6487 BFGS: 24 18:19:53 -28.587928 0.2201 BFGS: 25 18:19:53 -28.589802 0.0760 BFGS: 26 18:19:53 -28.590481 0.1030 BFGS: 27 18:19:53 -28.590726 0.0801 BFGS: 28 18:19:53 -28.591070 0.0809 BFGS: 29 18:19:53 -28.591644 0.0892 BFGS: 30 18:19:53 -28.592334 0.0689 BFGS: 31 18:19:53 -28.592723 0.0455 BFGS: 32 18:19:53 -28.592799 0.0121 BFGS: 33 18:19:53 -28.592804 0.0012 BFGS: 34 18:19:53 -28.592804 0.0001 BFGS: 35 18:19:53 -28.592804 0.0000 BFGS: 36 18:19:53 -28.592804 0.0000 BFGS: 37 18:19:53 -28.592804 0.0000 Minimization converged after 37 steps. Maximum force component: 4.175240684439752e-09 eV/Angstrom Maximum stress component: 3.723562929581699e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 6.08785165e-01] [5.00000000e-01 2.60124069e-33 1.08785165e-01] [0.00000000e+00 5.00000000e-01 3.91214835e-01] [5.00000000e-01 0.00000000e+00 8.91214835e-01] [5.73937365e-35 0.00000000e+00 2.50000000e-01] [2.71127777e-35 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.5538671048401387, 5.5122135188129806e-36, -3.661416106989714e-31], [4.550994977341108e-36, 3.55386710484014, -9.178558405976527e-17], [-5.176470204279488e-32, -2.0053448016411436e-16, 8.122612920806386]]) forces = [[ 2.73779966e-33 1.03080096e-25 -4.17524068e-09] [ 2.66084439e-41 1.03080096e-25 -4.17524068e-09] [ 1.36889979e-33 -1.03080096e-25 4.17524068e-09] [-2.66084439e-41 -1.03080096e-25 4.17524068e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.34975837e-63 1.29768361e-47 -5.25624404e-31]] stress = [-3.72356293e-11 -3.72356293e-11 2.33938782e-11 -7.95049684e-28 1.70798287e-33 2.43775217e-49] energy per atom = -4.765467286554758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0