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 17:27:14 1.524684 158.772460 BFGS: 1 17:27:14 -16.872636 40.716320 BFGS: 2 17:27:14 -18.519176 33.904173 BFGS: 3 17:27:14 -19.835269 29.254512 BFGS: 4 17:27:14 -20.968982 25.664355 BFGS: 5 17:27:14 -21.974882 22.705999 BFGS: 6 17:27:14 -22.878494 20.170861 BFGS: 7 17:27:14 -23.693716 17.943208 BFGS: 8 17:27:14 -24.429131 15.953060 BFGS: 9 17:27:14 -25.090697 14.155271 BFGS: 10 17:27:14 -25.683017 12.519108 BFGS: 11 17:27:14 -26.209969 11.022628 BFGS: 12 17:27:14 -26.675031 9.649467 BFGS: 13 17:27:14 -27.081449 8.386910 BFGS: 14 17:27:14 -27.432323 7.224679 BFGS: 15 17:27:14 -27.730643 6.154145 BFGS: 16 17:27:14 -27.979314 5.167754 BFGS: 17 17:27:14 -28.181157 4.258577 BFGS: 18 17:27:14 -28.338912 3.419813 BFGS: 19 17:27:14 -28.455235 2.644057 BFGS: 20 17:27:14 -28.532705 1.921628 BFGS: 21 17:27:14 -28.573848 1.234824 BFGS: 22 17:27:14 -28.582684 0.791677 BFGS: 23 17:27:14 -28.584157 0.648736 BFGS: 24 17:27:14 -28.587928 0.220092 BFGS: 25 17:27:14 -28.589802 0.075981 BFGS: 26 17:27:14 -28.590481 0.103030 BFGS: 27 17:27:14 -28.590726 0.080070 BFGS: 28 17:27:14 -28.591070 0.080941 BFGS: 29 17:27:14 -28.591644 0.089185 BFGS: 30 17:27:14 -28.592334 0.068893 BFGS: 31 17:27:14 -28.592723 0.045519 BFGS: 32 17:27:14 -28.592799 0.012122 BFGS: 33 17:27:14 -28.592804 0.001183 BFGS: 34 17:27:14 -28.592804 0.000061 BFGS: 35 17:27:14 -28.592804 0.000004 BFGS: 36 17:27:14 -28.592804 0.000000 BFGS: 37 17:27:14 -28.592804 0.000000 Minimization converged after 37 steps. Maximum force component: 4.175359004073359e-09 eV/Angstrom Maximum stress component: 3.7235249169062104e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[4.63943226e-35 5.00000000e-01 6.08785165e-01] [5.00000000e-01 0.00000000e+00 1.08785165e-01] [0.00000000e+00 5.00000000e-01 3.91214835e-01] [5.00000000e-01 0.00000000e+00 8.91214835e-01] [5.85573217e-35 8.67080231e-34 2.50000000e-01] [0.00000000e+00 2.08099255e-32 7.50000000e-01]] cellpar = Cell([[3.553867104840141, 1.448348456489943e-35, 1.8674898919169925e-31], [7.94540551944321e-36, 3.553867104840142, -3.35106088770975e-17], [-4.1651339528599183e-32, -7.146491828026131e-17, 8.12261292080639]]) forces = [[ 6.84449929e-34 3.67359239e-26 -4.17535900e-09] [ 8.76095882e-32 3.67359239e-26 -4.17535900e-09] [ 6.84449886e-34 -3.67359239e-26 4.17535900e-09] [ 8.76095881e-32 -3.67359239e-26 4.17535900e-09] [-9.79346842e-68 -4.38047941e-32 4.13050145e-49] [-2.05347165e-63 4.38047941e-32 4.00475736e-31]] stress = [-3.72352492e-11 -3.72352492e-11 2.33969257e-11 5.18945678e-27 -8.17666825e-43 -3.89064327e-58] energy per atom = -4.765467286554757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0