element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 14:58:42 -39.285253 3.487278 BFGS: 1 14:58:42 -39.793627 3.316572 BFGS: 2 14:58:42 -40.278560 3.149980 BFGS: 3 14:58:42 -40.738853 2.988018 BFGS: 4 14:58:42 -41.175192 2.830575 BFGS: 5 14:58:42 -41.588246 2.677540 BFGS: 6 14:58:42 -41.978669 2.528808 BFGS: 7 14:58:42 -42.347098 2.384274 BFGS: 8 14:58:42 -42.694156 2.243835 BFGS: 9 14:58:42 -43.020448 2.107393 BFGS: 10 14:58:42 -43.326569 1.974849 BFGS: 11 14:58:42 -43.613093 1.846110 BFGS: 12 14:58:42 -43.880587 1.721081 BFGS: 13 14:58:42 -44.129599 1.599673 BFGS: 14 14:58:42 -44.360665 1.481796 BFGS: 15 14:58:42 -44.574310 1.367364 BFGS: 16 14:58:42 -44.771042 1.256292 BFGS: 17 14:58:42 -44.951361 1.148497 BFGS: 18 14:58:42 -45.115752 1.043900 BFGS: 19 14:58:42 -45.264687 0.942421 BFGS: 20 14:58:42 -45.398630 0.843982 BFGS: 21 14:58:42 -45.518030 0.748509 BFGS: 22 14:58:42 -45.623327 0.655929 BFGS: 23 14:58:42 -45.714950 0.566168 BFGS: 24 14:58:42 -45.793315 0.479158 BFGS: 25 14:58:42 -45.858831 0.394829 BFGS: 26 14:58:42 -45.911894 0.313114 BFGS: 27 14:58:42 -45.952893 0.233950 BFGS: 28 14:58:42 -45.977660 0.083183 BFGS: 29 14:58:42 -45.980625 0.012093 BFGS: 30 14:58:42 -45.980687 0.000182 BFGS: 31 14:58:42 -45.980687 0.000000 BFGS: 32 14:58:42 -45.980687 0.000000 Minimization converged after 32 steps. Maximum force component: 2.503336538027196e-30 eV/Angstrom Maximum stress component: 1.503686730194091e-12 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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.252451417936717, 6.24042202961648e-33, 1.1054867206269636e-32], [-7.423092001821924e-33, 5.252451417936717, -3.1490883420554216e-17], [1.4609230162798204e-32, -3.149088342055421e-17, 5.252451417936717]]) forces = [[-6.47414622e-31 -4.31609748e-31 6.90575597e-31] [-2.58965849e-31 -6.04253647e-31 -1.29482924e-31] [ 2.50333654e-30 -6.04253647e-31 6.90575597e-31] [ 2.58965849e-31 3.88448773e-31 6.47414622e-31] [ 1.51063412e-30 7.66107303e-31 1.94224387e-31] [-4.31609748e-31 1.03586340e-30 3.45287798e-31] [-1.72643899e-31 5.17931698e-31 1.72643899e-31] [-3.45287798e-31 2.58965849e-31 5.93463403e-31] [ 1.89908289e-30 8.63219496e-31 -1.03586340e-30] [-5.17931698e-31 5.61092672e-31 -4.31609748e-32] [-6.90575597e-31 -6.90575597e-31 4.14032113e-48] [ 4.31609748e-31 -1.03586340e-30 -3.45287798e-31] [-6.90575597e-31 -4.74770723e-31 2.15804874e-31] [-1.51063412e-31 -3.77658529e-31 1.59695607e-30] [ 9.06380471e-31 -9.49541445e-31 3.45287798e-31] [-1.72643899e-31 4.31609748e-31 6.90575597e-31]] stress = [ 1.50368673e-12 1.50368673e-12 1.50368673e-12 -6.91235038e-28 7.44637873e-35 -8.83015488e-51] energy per atom = -2.873792940411339 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0