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 15:05:25 -39.285253 3.487278 BFGS: 1 15:05:25 -39.793627 3.316572 BFGS: 2 15:05:25 -40.278560 3.149980 BFGS: 3 15:05:25 -40.738853 2.988018 BFGS: 4 15:05:25 -41.175192 2.830575 BFGS: 5 15:05:25 -41.588246 2.677540 BFGS: 6 15:05:25 -41.978669 2.528808 BFGS: 7 15:05:25 -42.347098 2.384274 BFGS: 8 15:05:25 -42.694156 2.243835 BFGS: 9 15:05:25 -43.020448 2.107393 BFGS: 10 15:05:25 -43.326569 1.974849 BFGS: 11 15:05:25 -43.613093 1.846110 BFGS: 12 15:05:25 -43.880587 1.721081 BFGS: 13 15:05:25 -44.129599 1.599673 BFGS: 14 15:05:25 -44.360665 1.481796 BFGS: 15 15:05:25 -44.574310 1.367364 BFGS: 16 15:05:25 -44.771042 1.256292 BFGS: 17 15:05:25 -44.951361 1.148497 BFGS: 18 15:05:25 -45.115752 1.043900 BFGS: 19 15:05:25 -45.264687 0.942421 BFGS: 20 15:05:25 -45.398630 0.843982 BFGS: 21 15:05:25 -45.518030 0.748509 BFGS: 22 15:05:26 -45.623327 0.655929 BFGS: 23 15:05:26 -45.714950 0.566168 BFGS: 24 15:05:26 -45.793315 0.479158 BFGS: 25 15:05:26 -45.858831 0.394829 BFGS: 26 15:05:26 -45.911894 0.313114 BFGS: 27 15:05:26 -45.952893 0.233950 BFGS: 28 15:05:26 -45.977660 0.083183 BFGS: 29 15:05:26 -45.980625 0.012093 BFGS: 30 15:05:26 -45.980687 0.000182 BFGS: 31 15:05:26 -45.980687 0.000000 BFGS: 32 15:05:26 -45.980687 0.000000 Minimization converged after 32 steps. Maximum force component: 5.86989257192584e-30 eV/Angstrom Maximum stress component: 1.503087075917554e-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, 1.1490059764497763e-32, 4.2956407686774695e-33], [3.148469622044552e-33, 5.252451417936717, -8.101327084386578e-18], [9.43226458264552e-33, -8.101327084386574e-18, 5.252451417936717]]) forces = [[-8.63219496e-32 -6.47414622e-31 -2.58965849e-31] [ 1.29482924e-30 -4.31609748e-31 -2.15804874e-31] [ 2.24437069e-30 3.45287798e-31 5.86989257e-30] [ 1.29482924e-30 -4.31609748e-31 -1.72643899e-31] [ 1.72643899e-31 7.55317059e-31 1.72643899e-30] [-5.17931698e-31 1.03586340e-30 -1.42431217e-30] [-1.03586340e-30 6.90575597e-31 -2.07172679e-30] [ 2.15804874e-32 5.17931698e-31 -2.58965849e-31] [ 2.15804874e-31 7.33736571e-31 1.64011704e-30] [ 1.29482924e-30 -5.61092672e-31 1.03586340e-30] [ 1.72643899e-30 -5.17931698e-31 -5.17931698e-31] [ 8.63219496e-31 6.47414622e-31 -1.64011704e-30] [-8.63219496e-32 -8.20058521e-31 -1.72643899e-31] [-2.95652677e-30 -3.28023408e-30 1.72643899e-31] [-9.49541445e-31 3.36655603e-30 -2.15804874e-31] [-3.10031032e-64 2.66284176e-49 -1.72643899e-31]] stress = [ 1.50308708e-12 1.50308708e-12 1.50308708e-12 -5.51956945e-28 1.20721241e-62 -1.14385384e-61] energy per atom = -2.8737929404113376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0