element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 16:45:23 -68.443912 8.3409 BFGS: 1 16:45:23 -69.266155 8.1290 BFGS: 2 16:45:23 -70.088397 8.4599 BFGS: 3 16:45:23 -70.576787 3.2242 BFGS: 4 16:45:23 -70.591804 2.4651 BFGS: 5 16:45:23 -70.605639 0.1884 BFGS: 6 16:45:23 -70.606204 0.1861 BFGS: 7 16:45:23 -70.610038 0.6886 BFGS: 8 16:45:23 -70.616351 1.3718 BFGS: 9 16:45:23 -70.623028 1.7829 BFGS: 10 16:45:23 -70.630177 2.0754 BFGS: 11 16:45:23 -70.637677 2.3060 BFGS: 12 16:45:23 -70.645429 2.5002 BFGS: 13 16:45:23 -70.653365 2.6705 BFGS: 14 16:45:23 -70.661439 2.8241 BFGS: 15 16:45:23 -70.669619 2.9648 BFGS: 16 16:45:23 -70.677881 3.0950 BFGS: 17 16:45:23 -70.686209 3.2162 BFGS: 18 16:45:23 -70.694584 3.3291 BFGS: 19 16:45:23 -70.702992 3.4344 BFGS: 20 16:45:23 -70.711417 3.5324 BFGS: 21 16:45:23 -70.719844 3.6234 BFGS: 22 16:45:23 -70.728254 3.7075 BFGS: 23 16:45:23 -70.736632 3.7847 BFGS: 24 16:45:23 -70.744958 3.8548 BFGS: 25 16:45:23 -70.753214 3.9177 BFGS: 26 16:45:23 -70.761381 3.9731 BFGS: 27 16:45:23 -70.769437 4.0205 BFGS: 28 16:45:23 -70.777362 4.0594 BFGS: 29 16:45:24 -70.785136 4.0891 BFGS: 30 16:45:24 -70.792737 4.1087 BFGS: 31 16:45:24 -70.800144 4.1171 BFGS: 32 16:45:24 -70.807340 4.1128 BFGS: 33 16:45:24 -70.814305 4.0939 BFGS: 34 16:45:24 -70.821025 4.0580 BFGS: 35 16:45:24 -70.827488 4.0018 BFGS: 36 16:45:24 -70.833692 3.9210 BFGS: 37 16:45:24 -70.839639 3.8092 BFGS: 38 16:45:24 -70.845348 3.6575 BFGS: 39 16:45:24 -70.850858 3.4519 BFGS: 40 16:45:24 -70.856242 3.1688 BFGS: 41 16:45:24 -70.861633 2.7627 BFGS: 42 16:45:24 -70.867296 2.1200 BFGS: 43 16:45:24 -70.872924 1.0326 BFGS: 44 16:45:24 -70.876124 0.3994 BFGS: 45 16:45:24 -70.878344 0.0242 BFGS: 46 16:45:24 -70.878938 0.0890 BFGS: 47 16:45:24 -70.878971 0.0392 BFGS: 48 16:45:24 -70.878981 0.0128 BFGS: 49 16:45:24 -70.878998 0.0426 BFGS: 50 16:45:24 -70.879021 0.0621 BFGS: 51 16:45:24 -70.879040 0.0483 BFGS: 52 16:45:24 -70.879048 0.0157 BFGS: 53 16:45:24 -70.879050 0.0064 BFGS: 54 16:45:24 -70.879052 0.0160 BFGS: 55 16:45:24 -70.879058 0.0338 BFGS: 56 16:45:25 -70.879068 0.0491 BFGS: 57 16:45:25 -70.879082 0.0511 BFGS: 58 16:45:25 -70.879092 0.0293 BFGS: 59 16:45:25 -70.879094 0.0068 BFGS: 60 16:45:25 -70.879094 0.0004 BFGS: 61 16:45:25 -70.879094 0.0000 BFGS: 62 16:45:25 -70.879094 0.0000 BFGS: 63 16:45:25 -70.879094 0.0000 Minimization converged after 63 steps. Maximum force component: 3.4871059703274457e-09 eV/Angstrom Maximum stress component: 7.731293264201024e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.04754179e-34 4.16662218e-01 2.50000000e-01] [8.04063828e-35 8.33377823e-02 2.50000000e-01] [0.00000000e+00 9.16662218e-01 7.50000000e-01] [2.72722323e-35 5.83337782e-01 7.50000000e-01] [5.00000000e-01 9.16662218e-01 2.50000000e-01] [5.00000000e-01 5.83337782e-01 2.50000000e-01] [5.00000000e-01 4.16662218e-01 7.50000000e-01] [5.00000000e-01 8.33377823e-02 7.50000000e-01]] cellpar = Cell([[2.5115265438765335, -7.715476856517648e-37, 0.0], [-1.830420629161165e-36, 4.349883499567722, 0.0], [0.0, 0.0, 6.477884704341294]]) forces = [[ 1.46736590e-45 -3.48710597e-09 9.26538026e-10] [-1.46736590e-45 3.48710597e-09 9.26538026e-10] [ 1.46736590e-45 -3.48710597e-09 -9.26538026e-10] [-1.46736590e-45 3.48710597e-09 -9.26538026e-10] [ 1.46736590e-45 -3.48710597e-09 9.26538026e-10] [-1.46736590e-45 3.48710597e-09 9.26538026e-10] [ 1.46736590e-45 -3.48710597e-09 -9.26538026e-10] [-1.46736590e-45 3.48710597e-09 -9.26538026e-10]] stress = [ 7.73129326e-10 -3.99371089e-10 6.17187932e-10 0.00000000e+00 0.00000000e+00 -2.25649854e-33] energy per atom = -8.756995348162318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.