element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:56 -160.078872 3.6951 BFGS: 1 14:18:56 -160.751731 5.1902 BFGS: 2 14:18:56 -161.282595 5.9325 BFGS: 3 14:18:57 -162.189605 3.1893 BFGS: 4 14:18:57 -162.968730 2.9293 BFGS: 5 14:18:57 -163.633510 2.6027 BFGS: 6 14:18:57 -164.197319 2.3125 BFGS: 7 14:18:57 -164.689069 2.2272 BFGS: 8 14:18:57 -165.065670 1.3841 BFGS: 9 14:18:57 -165.260784 0.7835 BFGS: 10 14:18:57 -165.456065 0.8928 BFGS: 11 14:18:57 -165.613577 0.7232 BFGS: 12 14:18:57 -165.702669 0.5587 BFGS: 13 14:18:57 -165.732122 0.4159 BFGS: 14 14:18:58 -165.738303 0.0686 BFGS: 15 14:18:58 -165.738950 0.0517 BFGS: 16 14:18:58 -165.739250 0.0459 BFGS: 17 14:18:58 -165.739519 0.0305 BFGS: 18 14:18:58 -165.739552 0.0082 BFGS: 19 14:18:58 -165.739554 0.0005 BFGS: 20 14:18:58 -165.739554 0.0000 BFGS: 21 14:18:58 -165.739554 0.0000 BFGS: 22 14:18:58 -165.739554 0.0000 BFGS: 23 14:18:58 -165.739554 0.0000 Minimization converged after 23 steps. Maximum force component: 7.000382161165641e-10 eV/Angstrom Maximum stress component: 7.274562049983149e-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', 'C', 'C', 'C', 'C'] basis = [[0.26520947 0.26520947 0.26520947] [0.73479053 0.73479053 0.26520947] [0.73479053 0.26520947 0.73479053] [0.26520947 0.73479053 0.73479053] [0.26520947 0.26520947 0.73479053] [0.73479053 0.73479053 0.73479053] [0.26520947 0.73479053 0.26520947] [0.73479053 0.26520947 0.26520947] [0.5 0.15886284 0.15886284] [0.5 0.84113716 0.15886284] [0.5 0.15886284 0.84113716] [0.5 0.84113716 0.84113716] [0.15886284 0.5 0.15886284] [0.15886284 0.5 0.84113716] [0.84113716 0.5 0.15886284] [0.84113716 0.5 0.84113716] [0.15886284 0.15886284 0.5 ] [0.84113716 0.15886284 0.5 ] [0.15886284 0.84113716 0.5 ] [0.84113716 0.84113716 0.5 ]] cellpar = Cell([[5.380311322030864, 1.7469999344872158e-32, -1.0922608062644433e-32], [1.4369510851590675e-32, 5.380311322030864, -1.0158227139852971e-17], [8.362758200722201e-33, -1.0158227139852951e-17, 5.380311322030864]]) forces = [[ 4.34490783e-13 4.34490783e-13 4.34490783e-13] [-4.34490783e-13 -4.34490783e-13 4.34490783e-13] [-4.34490783e-13 4.34490783e-13 -4.34490783e-13] [ 4.34490783e-13 -4.34490783e-13 -4.34490783e-13] [ 4.34490783e-13 4.34490783e-13 -4.34490783e-13] [-4.34490783e-13 -4.34490783e-13 -4.34490783e-13] [ 4.34490783e-13 -4.34490783e-13 4.34490783e-13] [-4.34490783e-13 4.34490783e-13 4.34490783e-13] [ 1.76846552e-30 -7.00038216e-10 -7.00038216e-10] [ 7.07386210e-31 7.00038216e-10 -7.00038216e-10] [-4.95170347e-30 -7.00038216e-10 7.00038216e-10] [ 2.82954484e-30 7.00038216e-10 7.00038216e-10] [-7.00038216e-10 1.32311286e-27 -7.00038216e-10] [-7.00038216e-10 -1.32028332e-27 7.00038216e-10] [ 7.00038216e-10 1.31780747e-27 -7.00038216e-10] [ 7.00038216e-10 -1.32028332e-27 7.00038216e-10] [-7.00038216e-10 -7.00038216e-10 1.32169809e-27] [ 7.00038216e-10 -7.00038216e-10 1.31957593e-27] [-7.00038216e-10 7.00038216e-10 -1.32523502e-27] [ 7.00038216e-10 7.00038216e-10 -1.31886855e-27]] stress = [ 7.27456205e-12 7.27456205e-12 7.27456205e-12 7.14561420e-29 3.63349325e-32 -1.18802861e-49] energy per atom = -8.184086260328465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0