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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 17:49:31 -130.040736 14.151746 BFGS: 1 17:49:31 -132.171534 14.147952 BFGS: 2 17:49:32 -134.271395 14.554399 BFGS: 3 17:49:32 -136.269316 11.185413 BFGS: 4 17:49:32 -137.621651 2.940452 BFGS: 5 17:49:33 -136.662844 10.495787 BFGS: 6 17:49:33 -136.555376 6.317745 BFGS: 7 17:49:33 -137.207531 3.707741 BFGS: 8 17:49:34 -137.608898 3.803738 BFGS: 9 17:49:34 -136.930405 4.032787 BFGS: 10 17:49:35 -137.718200 3.581405 BFGS: 11 17:49:35 -136.972739 4.605047 BFGS: 12 17:49:36 -137.537369 3.822822 BFGS: 13 17:49:36 -137.291719 4.824255 BFGS: 14 17:49:36 -137.771662 2.281349 BFGS: 15 17:49:37 -137.789246 3.503437 BFGS: 16 17:49:37 -137.856431 1.532148 BFGS: 17 17:49:37 -137.875399 1.442772 BFGS: 18 17:49:38 -137.892201 0.811319 BFGS: 19 17:49:38 -137.896557 0.130422 BFGS: 20 17:49:39 -137.896739 0.077341 BFGS: 21 17:49:39 -137.896818 0.037890 BFGS: 22 17:49:40 -137.897055 0.100101 BFGS: 23 17:49:41 -137.897253 0.100244 BFGS: 24 17:49:41 -137.897357 0.045877 BFGS: 25 17:49:42 -137.897386 0.032728 BFGS: 26 17:49:42 -137.897415 0.055071 BFGS: 27 17:49:42 -137.897419 0.053079 BFGS: 28 17:49:43 -137.897441 0.048559 BFGS: 29 17:49:43 -137.897459 0.066469 BFGS: 30 17:49:44 -137.897513 0.089914 BFGS: 31 17:49:44 -137.897564 0.076489 BFGS: 32 17:49:45 -137.897594 0.031923 BFGS: 33 17:49:46 -137.897599 0.004950 BFGS: 34 17:49:46 -137.897599 0.000267 BFGS: 35 17:49:47 -137.897599 0.000044 BFGS: 36 17:49:47 -137.897599 0.000002 BFGS: 37 17:49:48 -137.897599 0.000000 BFGS: 38 17:49:48 -137.897599 0.000000 Minimization converged after 38 steps. Maximum force component: 5.583023885609515e-10 eV/Angstrom Maximum stress component: 3.070030297931686e-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 = [[0.00000000e+00 8.19772069e-34 4.68349333e-02] [7.99095215e-34 8.98089737e-36 5.46834933e-01] [3.48759213e-34 0.00000000e+00 9.53165067e-01] [0.00000000e+00 7.87891282e-34 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([[2.5575611753194023, -2.1918007924201044e-18, 1.4580848625169284e-35], [-1.2787805876597012, 2.214912949559388, 2.62051209640318e-35], [1.0134801085594058e-34, 2.88759538645322e-34, 16.733817647878134]]) forces = [[ 4.20325005e-31 -4.36814559e-31 1.97112458e-10] [-3.36260004e-31 3.40166994e-45 1.97112458e-10] [-1.68130002e-31 2.91209706e-31 -1.97112458e-10] [ 5.04390006e-31 -2.91209706e-31 -1.97112458e-10] [ 4.20325005e-32 7.28024264e-32 1.71806551e-10] [ 2.52195003e-31 -1.45604853e-31 1.71806551e-10] [ 2.52195003e-31 -1.45604853e-31 -1.71806551e-10] [-1.04054273e-45 -2.96470187e-45 -1.71806551e-10] [-8.40650010e-32 -4.36814559e-31 5.58302389e-10] [ 5.04390006e-31 -4.36814559e-31 5.58302389e-10] [ 1.68130002e-31 -4.36814559e-31 -5.58302389e-10] [-3.36260004e-31 1.45604853e-31 -5.58302389e-10] [-4.20325005e-32 -2.18407279e-31 -2.67958728e-10] [-9.24715011e-31 4.36814559e-31 -2.67958728e-10] [-6.72520008e-31 2.91209706e-31 2.67958728e-10] [ 4.20325005e-31 -4.36814559e-31 2.67958728e-10]] stress = [-3.07003030e-11 -3.07003030e-11 -2.49756593e-11 2.21706031e-34 3.84006109e-34 -5.88021519e-27] energy per atom = -8.51036390680322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0