element(s): ['C', 'Fe'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7467', '0.42063527', '0.92282991', '0.71989371'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.92282991 0.71989371 0. ]] spacegroup = 87 cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]] ========================================= Step Time Energy fmax BFGS: 0 09:23:24 -41.047648 2.1898 BFGS: 1 09:23:24 -41.268115 2.0637 BFGS: 2 09:23:24 -41.586956 1.8450 BFGS: 3 09:23:24 -41.862313 1.6079 BFGS: 4 09:23:24 -42.092947 1.3882 BFGS: 5 09:23:24 -42.280922 1.3518 BFGS: 6 09:23:24 -42.432138 1.3007 BFGS: 7 09:23:24 -42.555628 1.2319 BFGS: 8 09:23:24 -42.656032 1.1474 BFGS: 9 09:23:24 -42.743711 1.0480 BFGS: 10 09:23:24 -42.825307 0.9333 BFGS: 11 09:23:24 -42.903601 0.8032 BFGS: 12 09:23:24 -42.978902 0.7002 BFGS: 13 09:23:24 -43.049494 0.6409 BFGS: 14 09:23:24 -43.111170 0.5184 BFGS: 15 09:23:24 -43.155509 0.2886 BFGS: 16 09:23:24 -43.169155 0.2105 BFGS: 17 09:23:24 -43.174573 0.1328 BFGS: 18 09:23:24 -43.177321 0.0945 BFGS: 19 09:23:24 -43.177698 0.0995 BFGS: 20 09:23:24 -43.180140 0.1136 BFGS: 21 09:23:24 -43.181743 0.1027 BFGS: 22 09:23:24 -43.182932 0.0745 BFGS: 23 09:23:24 -43.183616 0.0539 BFGS: 24 09:23:24 -43.184596 0.0602 BFGS: 25 09:23:24 -43.185823 0.0618 BFGS: 26 09:23:24 -43.186864 0.0385 BFGS: 27 09:23:24 -43.187241 0.0106 BFGS: 28 09:23:24 -43.187279 0.0014 BFGS: 29 09:23:24 -43.187279 0.0001 BFGS: 30 09:23:24 -43.187279 0.0000 BFGS: 31 09:23:24 -43.187279 0.0000 BFGS: 32 09:23:24 -43.187279 0.0000 BFGS: 33 09:23:24 -43.187279 0.0000 BFGS: 34 09:23:24 -43.187279 0.0000 Minimization converged after 34 steps. Maximum force component: 1.5291330979216866e-09 eV/Angstrom Maximum stress component: 1.720400792272359e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.22913520e-01 7.24065333e-01 1.17939383e-33] [7.70864798e-02 2.75934667e-01 0.00000000e+00] [2.75934667e-01 9.22913520e-01 0.00000000e+00] [7.24065333e-01 7.70864798e-02 0.00000000e+00] [4.22913520e-01 2.24065333e-01 5.00000000e-01] [5.77086480e-01 7.75934667e-01 5.00000000e-01] [7.75934667e-01 4.22913520e-01 5.00000000e-01] [2.24065333e-01 5.77086480e-01 5.00000000e-01]] cellpar = Cell([[6.36459521643021, 8.963547439521961e-20, 1.6615922257921214e-31], [-8.96354743952196e-20, 6.36459521643021, 8.130150470600612e-18], [-2.2646422237133927e-32, 3.49909019755953e-18, 2.6127726138402796]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.31762930e-09 1.52913310e-09 1.95331859e-27] [ 1.31762930e-09 -1.52913310e-09 -1.95335080e-27] [-1.52913310e-09 -1.31762930e-09 -1.68311088e-27] [ 1.52913310e-09 1.31762930e-09 1.68314309e-27] [-1.31762930e-09 1.52913310e-09 1.95331859e-27] [ 1.31762930e-09 -1.52913310e-09 -1.95335080e-27] [-1.52913310e-09 -1.31762930e-09 -1.68314309e-27] [ 1.52913310e-09 1.31762930e-09 1.68314309e-27]] stress = [-1.08265357e-10 -1.08265357e-10 -1.72040079e-10 -2.82186214e-26 2.96488633e-33 -4.86699146e-46] energy per atom = -4.318727949669526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0