element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 10:38:41 -110.425935 2.298001 BFGS: 1 10:38:41 -110.483332 2.065611 BFGS: 2 10:38:41 -110.581543 0.568071 BFGS: 3 10:38:42 -110.588418 0.538282 BFGS: 4 10:38:42 -110.615824 0.390899 BFGS: 5 10:38:42 -110.637102 0.353904 BFGS: 6 10:38:42 -110.654034 0.303281 BFGS: 7 10:38:42 -110.664392 0.156977 BFGS: 8 10:38:42 -110.666001 0.062529 BFGS: 9 10:38:42 -110.666238 0.060330 BFGS: 10 10:38:42 -110.666581 0.058071 BFGS: 11 10:38:43 -110.667049 0.069511 BFGS: 12 10:38:43 -110.667878 0.083205 BFGS: 13 10:38:43 -110.668502 0.053588 BFGS: 14 10:38:43 -110.668716 0.017173 BFGS: 15 10:38:43 -110.668745 0.015557 BFGS: 16 10:38:43 -110.668753 0.014160 BFGS: 17 10:38:43 -110.668770 0.010870 BFGS: 18 10:38:43 -110.668796 0.009152 BFGS: 19 10:38:43 -110.668821 0.006703 BFGS: 20 10:38:44 -110.668830 0.002215 BFGS: 21 10:38:44 -110.668831 0.000492 BFGS: 22 10:38:44 -110.668831 0.000167 BFGS: 23 10:38:44 -110.668831 0.000182 BFGS: 24 10:38:44 -110.668831 0.000184 BFGS: 25 10:38:44 -110.668831 0.000163 BFGS: 26 10:38:44 -110.668831 0.000132 BFGS: 27 10:38:45 -110.668831 0.000104 BFGS: 28 10:38:45 -110.668831 0.000039 BFGS: 29 10:38:45 -110.668831 0.000005 BFGS: 30 10:38:45 -110.668831 0.000001 BFGS: 31 10:38:45 -110.668831 0.000000 BFGS: 32 10:38:45 -110.668831 0.000000 BFGS: 33 10:38:45 -110.668831 0.000000 BFGS: 34 10:38:45 -110.668831 0.000000 Minimization converged after 34 steps. Maximum force component: 2.738788446032813e-09 eV/Angstrom Maximum stress component: 1.9904735305487823e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.58606667e-02 2.05787231e-36 1.19926467e-01] [9.44139333e-01 1.17592703e-36 8.80073533e-01] [5.55860667e-01 5.00000000e-01 1.19926467e-01] [4.44139333e-01 5.00000000e-01 8.80073533e-01] [5.57356320e-01 0.00000000e+00 3.45122259e-01] [4.42643680e-01 0.00000000e+00 6.54877741e-01] [5.73563198e-02 5.00000000e-01 3.45122259e-01] [9.42643680e-01 5.00000000e-01 6.54877741e-01] [2.15435018e-01 0.00000000e+00 9.43920518e-01] [7.84564982e-01 1.46990879e-37 5.60794816e-02] [7.15435018e-01 5.00000000e-01 9.43920518e-01] [2.84564982e-01 5.00000000e-01 5.60794816e-02] [7.28481641e-01 0.00000000e+00 4.19621199e-01] [2.71518359e-01 0.00000000e+00 5.80378801e-01] [2.28481641e-01 5.00000000e-01 4.19621199e-01] [7.71518359e-01 5.00000000e-01 5.80378801e-01]] cellpar = Cell([[9.193513059434194, -4.501412045558785e-22, 0.07401294833780869], [-1.0153393112279599e-26, 2.5590580485057957, -1.560439220407117e-20], [0.5408921086123026, -2.5214374302381452e-20, 4.135013567698336]]) forces = [[ 1.31139544e-12 1.46500120e-29 -2.40251180e-09] [-1.31139544e-12 -1.46500120e-29 2.40251180e-09] [ 1.31139544e-12 1.46500120e-29 -2.40251180e-09] [-1.31139544e-12 -1.46500120e-29 2.40251180e-09] [-7.43246888e-10 -1.67006511e-29 2.73878845e-09] [ 7.43246888e-10 1.67006511e-29 -2.73878845e-09] [-7.43246888e-10 -1.67006511e-29 2.73878845e-09] [ 7.43246888e-10 1.67006511e-29 -2.73878845e-09] [-1.57842109e-09 -8.67538737e-30 1.42267709e-09] [ 1.57842109e-09 8.67538737e-30 -1.42267709e-09] [-1.57842109e-09 -8.67538737e-30 1.42267709e-09] [ 1.57842109e-09 8.67538737e-30 -1.42267709e-09] [-2.97402040e-10 3.47918051e-30 -5.70570424e-10] [ 2.97402040e-10 -3.47918051e-30 5.70570424e-10] [-2.97402040e-10 3.47918051e-30 -5.70570424e-10] [ 2.97402040e-10 -3.47918051e-30 5.70570424e-10]] stress = [-6.57681377e-11 -5.50871841e-11 1.99047353e-10 -8.69495645e-38 -2.58619961e-11 -2.46207919e-37] energy per atom = -6.916801937601617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0