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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 16:55:54 -62.261358 12.574635 BFGS: 1 16:55:54 -63.076676 0.885299 BFGS: 2 16:55:54 -63.080262 0.185746 BFGS: 3 16:55:55 -63.080815 0.186006 BFGS: 4 16:55:55 -63.088259 0.859955 BFGS: 5 16:55:55 -63.095411 1.326010 BFGS: 6 16:55:55 -63.102976 1.653942 BFGS: 7 16:55:55 -63.110903 1.918445 BFGS: 8 16:55:55 -63.119062 2.149886 BFGS: 9 16:55:55 -63.127376 2.366224 BFGS: 10 16:55:55 -63.135774 2.575860 BFGS: 11 16:55:56 -63.144224 2.782809 BFGS: 12 16:55:56 -63.152707 2.988152 BFGS: 13 16:55:56 -63.161215 3.192271 BFGS: 14 16:55:56 -63.169737 3.395125 BFGS: 15 16:55:56 -63.178265 3.596608 BFGS: 16 16:55:56 -63.186787 3.796498 BFGS: 17 16:55:57 -63.195294 3.994567 BFGS: 18 16:55:57 -63.203774 4.190543 BFGS: 19 16:55:57 -63.212214 4.384152 BFGS: 20 16:55:57 -63.220600 4.575095 BFGS: 21 16:55:57 -63.228917 4.763071 BFGS: 22 16:55:57 -63.237148 4.947758 BFGS: 23 16:55:57 -63.245275 5.128821 BFGS: 24 16:55:57 -63.253280 5.305905 BFGS: 25 16:55:58 -63.261141 5.478631 BFGS: 26 16:55:58 -63.268837 5.646584 BFGS: 27 16:55:58 -63.276346 5.809311 BFGS: 28 16:55:58 -63.283644 5.966303 BFGS: 29 16:55:58 -63.290708 6.116978 BFGS: 30 16:55:58 -63.297514 6.260660 BFGS: 31 16:55:59 -63.304039 6.396544 BFGS: 32 16:55:59 -63.310264 6.523654 BFGS: 33 16:55:59 -63.316172 6.640770 BFGS: 34 16:55:59 -63.321753 6.746336 BFGS: 35 16:55:59 -63.327009 6.838308 BFGS: 36 16:55:59 -63.331955 6.913923 BFGS: 37 16:55:59 -63.336635 6.969337 BFGS: 38 16:56:00 -63.341129 6.999035 BFGS: 39 16:56:00 -63.345579 6.994906 BFGS: 40 16:56:00 -63.350212 6.944756 BFGS: 41 16:56:00 -63.355377 6.829972 BFGS: 42 16:56:00 -63.361582 6.621484 BFGS: 43 16:56:00 -63.369566 6.271120 BFGS: 44 16:56:00 -63.380475 5.687838 BFGS: 45 16:56:00 -63.396500 4.648825 BFGS: 46 16:56:00 -63.423574 2.127377 BFGS: 47 16:56:00 -63.437191 0.767826 BFGS: 48 16:56:01 -63.442570 0.302363 BFGS: 49 16:56:01 -63.445211 0.056752 BFGS: 50 16:56:01 -63.446047 0.087579 BFGS: 51 16:56:01 -63.446082 0.060463 BFGS: 52 16:56:01 -63.446098 0.017400 BFGS: 53 16:56:01 -63.446111 0.036426 BFGS: 54 16:56:01 -63.446135 0.060432 BFGS: 55 16:56:01 -63.446167 0.057163 BFGS: 56 16:56:01 -63.446181 0.026023 BFGS: 57 16:56:01 -63.446184 0.003445 BFGS: 58 16:56:01 -63.446185 0.009796 BFGS: 59 16:56:01 -63.446187 0.021218 BFGS: 60 16:56:01 -63.446192 0.034254 BFGS: 61 16:56:02 -63.446200 0.042951 BFGS: 62 16:56:02 -63.446209 0.035444 BFGS: 63 16:56:02 -63.446213 0.014455 BFGS: 64 16:56:02 -63.446214 0.002017 BFGS: 65 16:56:02 -63.446214 0.000046 BFGS: 66 16:56:02 -63.446214 0.000017 BFGS: 67 16:56:02 -63.446214 0.000001 BFGS: 68 16:56:02 -63.446214 0.000000 Minimization converged after 68 steps. Maximum force component: 2.1596540041578015e-09 eV/Angstrom Maximum stress component: 1.1386867644125778e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16660769e-01 2.50000000e-01] [0.00000000e+00 8.33392306e-02 2.50000000e-01] [1.58145828e-33 9.16660769e-01 7.50000000e-01] [2.53083201e-33 5.83339231e-01 7.50000000e-01] [5.00000000e-01 9.16660769e-01 2.50000000e-01] [5.00000000e-01 5.83339231e-01 2.50000000e-01] [5.00000000e-01 4.16660769e-01 7.50000000e-01] [5.00000000e-01 8.33392306e-02 7.50000000e-01]] cellpar = Cell([[2.4822166235291, -1.4924783712597653e-36, 0.0], [3.845635394619583e-36, 4.299062052478614, 0.0], [0.0, 0.0, 6.21122214493127]]) forces = [[ 1.22382728e-31 -2.15965400e-09 5.30998693e-10] [-1.22382728e-31 2.15965400e-09 5.30998693e-10] [-1.22382728e-31 -2.15965400e-09 -5.30998693e-10] [-2.44765457e-31 2.15965400e-09 -5.30998693e-10] [ 1.22382728e-31 -2.15965400e-09 5.30998693e-10] [-1.22382728e-31 2.15965400e-09 5.30998693e-10] [-2.44765457e-31 -2.15965400e-09 -5.30998693e-10] [-1.22382728e-31 2.15965400e-09 -5.30998693e-10]] stress = [-5.55295797e-10 -1.13868676e-09 5.36157434e-10 0.00000000e+00 0.00000000e+00 -4.62026683e-33] energy per atom = -7.833100492542153 =============================================== 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.