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 12:51:12 -41.047648 2.189764 BFGS: 1 12:51:12 -41.268115 2.063681 BFGS: 2 12:51:12 -41.586956 1.845015 BFGS: 3 12:51:12 -41.862313 1.607940 BFGS: 4 12:51:12 -42.092947 1.388235 BFGS: 5 12:51:12 -42.280922 1.351790 BFGS: 6 12:51:12 -42.432138 1.300736 BFGS: 7 12:51:12 -42.555628 1.231887 BFGS: 8 12:51:12 -42.656032 1.147442 BFGS: 9 12:51:12 -42.743711 1.047968 BFGS: 10 12:51:13 -42.825307 0.933316 BFGS: 11 12:51:13 -42.903601 0.803202 BFGS: 12 12:51:13 -42.978902 0.700215 BFGS: 13 12:51:13 -43.049494 0.640929 BFGS: 14 12:51:13 -43.111170 0.518353 BFGS: 15 12:51:13 -43.155509 0.288576 BFGS: 16 12:51:13 -43.169155 0.210473 BFGS: 17 12:51:13 -43.174573 0.132778 BFGS: 18 12:51:13 -43.177321 0.094485 BFGS: 19 12:51:13 -43.177698 0.099501 BFGS: 20 12:51:13 -43.180140 0.113602 BFGS: 21 12:51:13 -43.181743 0.102702 BFGS: 22 12:51:13 -43.182932 0.074495 BFGS: 23 12:51:13 -43.183616 0.053867 BFGS: 24 12:51:14 -43.184596 0.060247 BFGS: 25 12:51:14 -43.185823 0.061823 BFGS: 26 12:51:14 -43.186864 0.038458 BFGS: 27 12:51:14 -43.187241 0.010577 BFGS: 28 12:51:14 -43.187279 0.001386 BFGS: 29 12:51:14 -43.187279 0.000148 BFGS: 30 12:51:14 -43.187279 0.000022 BFGS: 31 12:51:14 -43.187279 0.000004 BFGS: 32 12:51:14 -43.187279 0.000000 BFGS: 33 12:51:14 -43.187279 0.000000 BFGS: 34 12:51:14 -43.187279 0.000000 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