element(s): ['C', 'O'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6402', '0.45400088', '0.57106038'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.45400088 0.45400088 0.45400088] [0.57106038 0.57106038 0.57106038]] spacegroup = 198 cell = [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]] ========================================= Step Time Energy fmax BFGS: 0 12:37:05 -46.562276 37.457807 BFGS: 1 12:37:05 -34.463236 68.234947 BFGS: 2 12:37:06 -47.363521 20.675727 BFGS: 3 12:37:06 -47.481252 23.137649 BFGS: 4 12:37:06 -48.030862 3.446244 BFGS: 5 12:37:06 -48.046364 0.512816 BFGS: 6 12:37:06 -48.046777 0.044741 BFGS: 7 12:37:07 -48.046858 0.057396 BFGS: 8 12:37:07 -48.049454 0.816337 BFGS: 9 12:37:07 -48.053602 1.376201 BFGS: 10 12:37:07 -48.058032 1.572265 BFGS: 11 12:37:07 -48.062599 1.567343 BFGS: 12 12:37:07 -48.067028 1.414665 BFGS: 13 12:37:07 -48.070986 1.138427 BFGS: 14 12:37:07 -48.074084 0.747600 BFGS: 15 12:37:07 -48.075832 0.244146 BFGS: 16 12:37:07 -48.076006 0.073021 BFGS: 17 12:37:07 -48.076020 0.016367 BFGS: 18 12:37:07 -48.076022 0.012633 BFGS: 19 12:37:07 -48.076081 0.113730 BFGS: 20 12:37:07 -48.076143 0.209930 BFGS: 21 12:37:07 -48.076240 0.319313 BFGS: 22 12:37:07 -48.076321 0.347318 BFGS: 23 12:37:07 -48.076424 0.312385 BFGS: 24 12:37:07 -48.076581 0.212974 BFGS: 25 12:37:07 -48.076797 0.062103 BFGS: 26 12:37:07 -48.076993 0.046794 BFGS: 27 12:37:07 -48.077100 0.045090 BFGS: 28 12:37:07 -48.077121 0.008581 BFGS: 29 12:37:07 -48.077122 0.000808 BFGS: 30 12:37:08 -48.077122 0.000132 BFGS: 31 12:37:08 -48.077122 0.000038 BFGS: 32 12:37:08 -48.077122 0.000000 BFGS: 33 12:37:08 -48.077122 0.000000 Minimization converged after 33 steps. Maximum force component: 1.8278642452431672e-09 eV/Angstrom Maximum stress component: 1.1558652708314643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.44470632 0.44470632 0.44470632] [0.05529368 0.55529368 0.94470632] [0.55529368 0.94470632 0.05529368] [0.94470632 0.05529368 0.55529368] [0.56604731 0.56604731 0.56604731] [0.93395269 0.43395269 0.06604731] [0.43395269 0.06604731 0.93395269] [0.06604731 0.93395269 0.43395269]] cellpar = Cell([5.344617626266282, 5.344617626266282, 5.344617626266282]) forces = [[-1.82786425e-09 -1.82786425e-09 -1.82786425e-09] [ 1.82786425e-09 1.82786425e-09 -1.82786425e-09] [ 1.82786425e-09 -1.82786425e-09 1.82786425e-09] [-1.82786425e-09 1.82786425e-09 1.82786425e-09] [ 1.66915434e-09 1.66915434e-09 1.66915434e-09] [-1.66915434e-09 -1.66915434e-09 1.66915434e-09] [-1.66915434e-09 1.66915434e-09 -1.66915434e-09] [ 1.66915434e-09 -1.66915434e-09 -1.66915434e-09]] stress = [1.15586527e-11 1.15586527e-11 1.15586527e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.901981425846743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0