element(s): ['C', 'N'] AFLOW prototype label: AB2_tP6_113_a_e Parameter names: ['a', 'c/a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.313', '1.4331422', '0.34558', '0.8392'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.34558 0.84558 0.8392 ]] spacegroup = 113 cell = [[3.313, 0, 0], [0, 3.313, 0], [0, 0, 4.748]] ========================================= Step Time Energy fmax BFGS: 0 15:53:55 -27.830173 14.850040 BFGS: 1 15:53:55 -31.388024 11.857516 BFGS: 2 15:53:55 -33.384070 3.674853 BFGS: 3 15:53:55 -33.537212 2.465049 BFGS: 4 15:53:55 -33.649980 5.600176 BFGS: 5 15:53:56 -33.642860 1.925566 BFGS: 6 15:53:56 -33.683285 1.764198 BFGS: 7 15:53:56 -32.507533 15.438685 BFGS: 8 15:53:56 -33.720782 1.330528 BFGS: 9 15:53:56 -33.733184 0.580529 BFGS: 10 15:53:56 -33.734466 0.534261 BFGS: 11 15:53:56 -33.735237 0.075623 BFGS: 12 15:53:56 -33.735363 0.066968 BFGS: 13 15:53:56 -33.736155 0.065103 BFGS: 14 15:53:56 -33.736528 0.081864 BFGS: 15 15:53:56 -33.738175 0.220647 BFGS: 16 15:53:56 -33.740343 0.304337 BFGS: 17 15:53:56 -33.742838 0.332727 BFGS: 18 15:53:56 -33.745484 0.325837 BFGS: 19 15:53:56 -33.748249 0.289633 BFGS: 20 15:53:56 -33.751057 0.227884 BFGS: 21 15:53:56 -33.753853 0.185535 BFGS: 22 15:53:56 -33.756604 0.227834 BFGS: 23 15:53:56 -33.759109 0.282387 BFGS: 24 15:53:56 -33.761998 0.230106 BFGS: 25 15:53:56 -33.762874 0.030373 BFGS: 26 15:53:56 -33.762890 0.021461 BFGS: 27 15:53:56 -33.762892 0.014699 BFGS: 28 15:53:56 -33.762894 0.007820 BFGS: 29 15:53:56 -33.762894 0.002360 BFGS: 30 15:53:56 -33.762894 0.000581 BFGS: 31 15:53:56 -33.762894 0.000087 BFGS: 32 15:53:56 -33.762894 0.000005 BFGS: 33 15:53:57 -33.762894 0.000000 BFGS: 34 15:53:57 -33.762894 0.000000 Minimization converged after 34 steps. Maximum force component: 2.7298291068904964e-09 eV/Angstrom Maximum stress component: 1.8123472430595133e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.77597229e-34] [3.46133639e-01 8.46133639e-01 8.13481731e-01] [6.53866361e-01 1.53866361e-01 8.13481731e-01] [8.46133639e-01 6.53866361e-01 1.86518269e-01] [1.53866361e-01 3.46133639e-01 1.86518269e-01]] cellpar = Cell([[3.398237941363252, -7.903024169511157e-35, -2.8096857919619667e-36], [4.6568451005228354e-35, 3.3982379413632495, 8.40043526365815e-18], [1.1323556216665569e-35, 1.0949294880265541e-17, 4.337747728623671]]) forces = [[-6.70184265e-31 1.55859670e-65 5.54112819e-67] [-6.70184265e-31 1.55859670e-65 5.54112819e-67] [-1.87956499e-09 -1.87956499e-09 -2.72982911e-09] [ 1.87956499e-09 1.87956499e-09 -2.72982911e-09] [-1.87956499e-09 1.87956499e-09 2.72982911e-09] [ 1.87956499e-09 -1.87956499e-09 2.72982911e-09]] stress = [-6.27854133e-11 -6.27854133e-11 -1.81234724e-10 -3.92298151e-26 -6.68948018e-33 -1.31935116e-48] energy per atom = -5.523136611249938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0