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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 16:55:50 -68.443912 8.340918 BFGS: 1 16:55:51 -69.266155 8.128968 BFGS: 2 16:55:51 -70.088397 8.459935 BFGS: 3 16:55:51 -70.576787 3.224174 BFGS: 4 16:55:51 -70.591804 2.465089 BFGS: 5 16:55:51 -70.605639 0.188415 BFGS: 6 16:55:51 -70.606204 0.186062 BFGS: 7 16:55:51 -70.610038 0.688552 BFGS: 8 16:55:51 -70.616351 1.371782 BFGS: 9 16:55:51 -70.623028 1.782905 BFGS: 10 16:55:51 -70.630177 2.075363 BFGS: 11 16:55:51 -70.637677 2.306013 BFGS: 12 16:55:51 -70.645429 2.500176 BFGS: 13 16:55:51 -70.653365 2.670530 BFGS: 14 16:55:51 -70.661439 2.824108 BFGS: 15 16:55:51 -70.669619 2.964825 BFGS: 16 16:55:51 -70.677881 3.095047 BFGS: 17 16:55:51 -70.686209 3.216156 BFGS: 18 16:55:51 -70.694584 3.329080 BFGS: 19 16:55:52 -70.702992 3.434369 BFGS: 20 16:55:52 -70.711417 3.532421 BFGS: 21 16:55:52 -70.719844 3.623433 BFGS: 22 16:55:52 -70.728254 3.707527 BFGS: 23 16:55:52 -70.736632 3.784678 BFGS: 24 16:55:52 -70.744958 3.854806 BFGS: 25 16:55:52 -70.753214 3.917695 BFGS: 26 16:55:52 -70.761381 3.973062 BFGS: 27 16:55:52 -70.769437 4.020473 BFGS: 28 16:55:52 -70.777362 4.059400 BFGS: 29 16:55:52 -70.785136 4.089120 BFGS: 30 16:55:52 -70.792737 4.108750 BFGS: 31 16:55:52 -70.800144 4.117133 BFGS: 32 16:55:52 -70.807340 4.112824 BFGS: 33 16:55:52 -70.814305 4.093934 BFGS: 34 16:55:53 -70.821025 4.058026 BFGS: 35 16:55:53 -70.827488 4.001840 BFGS: 36 16:55:53 -70.833692 3.920970 BFGS: 37 16:55:53 -70.839639 3.809209 BFGS: 38 16:55:53 -70.845348 3.657522 BFGS: 39 16:55:53 -70.850858 3.451888 BFGS: 40 16:55:53 -70.856242 3.168764 BFGS: 41 16:55:54 -70.861633 2.762677 BFGS: 42 16:55:54 -70.867296 2.120043 BFGS: 43 16:55:54 -70.872924 1.032626 BFGS: 44 16:55:54 -70.876124 0.399399 BFGS: 45 16:55:54 -70.878344 0.024223 BFGS: 46 16:55:54 -70.878938 0.088969 BFGS: 47 16:55:55 -70.878971 0.039196 BFGS: 48 16:55:55 -70.878981 0.012754 BFGS: 49 16:55:55 -70.878998 0.042588 BFGS: 50 16:55:55 -70.879021 0.062114 BFGS: 51 16:55:56 -70.879040 0.048340 BFGS: 52 16:55:56 -70.879048 0.015651 BFGS: 53 16:55:56 -70.879050 0.006419 BFGS: 54 16:55:56 -70.879052 0.016011 BFGS: 55 16:55:57 -70.879058 0.033767 BFGS: 56 16:55:57 -70.879068 0.049085 BFGS: 57 16:55:57 -70.879082 0.051064 BFGS: 58 16:55:57 -70.879092 0.029263 BFGS: 59 16:55:58 -70.879094 0.006755 BFGS: 60 16:55:58 -70.879094 0.000363 BFGS: 61 16:55:58 -70.879094 0.000040 BFGS: 62 16:55:58 -70.879094 0.000003 BFGS: 63 16:55:58 -70.879094 0.000000 Minimization converged after 63 steps. Maximum force component: 3.4870734943074207e-09 eV/Angstrom Maximum stress component: 7.731548923703869e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16662218e-01 2.50000000e-01] [0.00000000e+00 8.33377823e-02 2.50000000e-01] [6.78035550e-33 9.16662218e-01 7.50000000e-01] [1.53504605e-34 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, -1.1182297236055625e-36, 0.0], [1.1623007317275512e-36, 4.3498834995677225, 0.0], [0.0, 0.0, 6.477884704341292]]) forces = [[-9.31755546e-46 -3.48707349e-09 9.26538203e-10] [ 9.31755546e-46 3.48707349e-09 9.26538203e-10] [ 4.95311276e-31 -3.48707349e-09 -9.26538203e-10] [ 4.95311276e-31 3.48707349e-09 -9.26538203e-10] [-9.31755546e-46 -3.48707349e-09 9.26538203e-10] [ 9.31755546e-46 3.48707349e-09 9.26538203e-10] [ 4.95311276e-31 -3.48707349e-09 -9.26538203e-10] [ 4.95311276e-31 3.48707349e-09 -9.26538203e-10]] stress = [ 7.73154892e-10 -3.99346223e-10 6.17187803e-10 0.00000000e+00 0.00000000e+00 -5.26677671e-46] energy per atom = -8.756995348162325 =============================================== 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.