element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 16:51:10 -130.040736 14.151746 BFGS: 1 16:51:10 -132.171534 14.147952 BFGS: 2 16:51:10 -134.271395 14.554399 BFGS: 3 16:51:11 -136.269316 11.185413 BFGS: 4 16:51:11 -137.621651 2.940452 BFGS: 5 16:51:11 -136.662844 10.495787 BFGS: 6 16:51:11 -136.555376 6.317745 BFGS: 7 16:51:11 -137.207531 3.707741 BFGS: 8 16:51:11 -137.608898 3.803738 BFGS: 9 16:51:11 -136.930405 4.032787 BFGS: 10 16:51:11 -137.718200 3.581405 BFGS: 11 16:51:12 -136.972739 4.605047 BFGS: 12 16:51:12 -137.537369 3.822822 BFGS: 13 16:51:12 -137.291719 4.824255 BFGS: 14 16:51:12 -137.771662 2.281349 BFGS: 15 16:51:12 -137.789246 3.503437 BFGS: 16 16:51:12 -137.856431 1.532148 BFGS: 17 16:51:12 -137.875399 1.442772 BFGS: 18 16:51:13 -137.892201 0.811319 BFGS: 19 16:51:13 -137.896557 0.130422 BFGS: 20 16:51:13 -137.896739 0.077341 BFGS: 21 16:51:13 -137.896818 0.037890 BFGS: 22 16:51:13 -137.897055 0.100101 BFGS: 23 16:51:13 -137.897253 0.100244 BFGS: 24 16:51:13 -137.897357 0.045877 BFGS: 25 16:51:13 -137.897386 0.032728 BFGS: 26 16:51:13 -137.897415 0.055071 BFGS: 27 16:51:14 -137.897419 0.053079 BFGS: 28 16:51:14 -137.897441 0.048559 BFGS: 29 16:51:14 -137.897459 0.066469 BFGS: 30 16:51:14 -137.897513 0.089914 BFGS: 31 16:51:14 -137.897564 0.076489 BFGS: 32 16:51:14 -137.897594 0.031923 BFGS: 33 16:51:14 -137.897599 0.004950 BFGS: 34 16:51:14 -137.897599 0.000267 BFGS: 35 16:51:15 -137.897599 0.000044 BFGS: 36 16:51:15 -137.897599 0.000002 BFGS: 37 16:51:15 -137.897599 0.000000 BFGS: 38 16:51:15 -137.897599 0.000000 Minimization converged after 38 steps. Maximum force component: 5.587491536429664e-10 eV/Angstrom Maximum stress component: 3.0438673748859595e-11 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 = [[5.98479407e-34 1.11925083e-33 4.68349333e-02] [0.00000000e+00 0.00000000e+00 5.46834933e-01] [1.35408394e-35 2.08293105e-36 9.53165067e-01] [0.00000000e+00 0.00000000e+00 4.53165067e-01] [3.33333333e-01 6.66666667e-01 7.81526312e-02] [6.66666667e-01 3.33333333e-01 5.78152631e-01] [6.66666667e-01 3.33333333e-01 9.21847369e-01] [3.33333333e-01 6.66666667e-01 4.21847369e-01] [3.33333333e-01 6.66666667e-01 1.71813056e-01] [6.66666667e-01 3.33333333e-01 6.71813056e-01] [6.66666667e-01 3.33333333e-01 8.28186944e-01] [3.33333333e-01 6.66666667e-01 3.28186944e-01] [3.33333333e-01 6.66666667e-01 7.96812081e-01] [6.66666667e-01 3.33333333e-01 2.96812081e-01] [6.66666667e-01 3.33333333e-01 2.03187919e-01] [3.33333333e-01 6.66666667e-01 7.03187919e-01]] cellpar = Cell([[2.557561175319403, -1.025087821774085e-18, -5.01202814332111e-35], [-1.2787805876597016, 2.2149129495593893, -1.0213471953773766e-34], [-3.3617522660089844e-34, -1.0119290611195718e-33, 16.733817647878134]]) forces = [[-4.20325005e-32 -1.19312554e-44 1.97302106e-10] [-4.20325005e-32 7.28024264e-32 1.97302106e-10] [ 3.96503071e-45 -7.28024264e-32 -1.97302106e-10] [-8.40650010e-32 1.19313060e-44 -1.97302106e-10] [-2.10162502e-32 1.09203640e-31 1.72043797e-10] [ 1.26097501e-31 -1.04038999e-44 1.72043797e-10] [ 8.40650010e-32 -2.18407279e-31 -1.72043797e-10] [-8.40650010e-32 1.04038830e-44 -1.72043797e-10] [-4.20325005e-32 7.28024264e-32 5.58749154e-10] [ 2.62703128e-31 -1.63805459e-31 5.58749154e-10] [ 4.83373756e-31 -1.09203640e-31 -5.58749154e-10] [-2.62703128e-31 9.10030330e-32 -5.58749154e-10] [ 8.40650010e-32 -1.45604853e-31 -2.68340101e-10] [-1.57621877e-31 5.46018198e-32 -2.68340101e-10] [-4.41341255e-31 1.82006066e-31 2.68340101e-10] [ 2.04908440e-31 -6.37021231e-32 2.68340101e-10]] stress = [-3.04386737e-11 -3.04386737e-11 -2.47153583e-11 -3.33472408e-42 -1.15514885e-42 1.98685654e-28] energy per atom = -8.510363906803214 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0