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 09:42:20 -62.261358 12.574635 BFGS: 1 09:42:20 -63.076676 0.885299 BFGS: 2 09:42:20 -63.080262 0.185746 BFGS: 3 09:42:20 -63.080815 0.186006 BFGS: 4 09:42:20 -63.088259 0.859955 BFGS: 5 09:42:20 -63.095411 1.326010 BFGS: 6 09:42:20 -63.102976 1.653942 BFGS: 7 09:42:20 -63.110903 1.918445 BFGS: 8 09:42:20 -63.119062 2.149886 BFGS: 9 09:42:20 -63.127376 2.366224 BFGS: 10 09:42:20 -63.135774 2.575860 BFGS: 11 09:42:20 -63.144224 2.782809 BFGS: 12 09:42:20 -63.152707 2.988152 BFGS: 13 09:42:20 -63.161215 3.192271 BFGS: 14 09:42:20 -63.169737 3.395125 BFGS: 15 09:42:20 -63.178265 3.596608 BFGS: 16 09:42:20 -63.186787 3.796498 BFGS: 17 09:42:21 -63.195294 3.994567 BFGS: 18 09:42:21 -63.203774 4.190543 BFGS: 19 09:42:21 -63.212214 4.384152 BFGS: 20 09:42:21 -63.220600 4.575095 BFGS: 21 09:42:21 -63.228917 4.763071 BFGS: 22 09:42:21 -63.237148 4.947758 BFGS: 23 09:42:21 -63.245275 5.128821 BFGS: 24 09:42:21 -63.253280 5.305905 BFGS: 25 09:42:21 -63.261141 5.478631 BFGS: 26 09:42:21 -63.268837 5.646584 BFGS: 27 09:42:21 -63.276346 5.809311 BFGS: 28 09:42:21 -63.283644 5.966303 BFGS: 29 09:42:21 -63.290708 6.116978 BFGS: 30 09:42:21 -63.297514 6.260660 BFGS: 31 09:42:21 -63.304039 6.396544 BFGS: 32 09:42:21 -63.310264 6.523654 BFGS: 33 09:42:21 -63.316172 6.640770 BFGS: 34 09:42:21 -63.321753 6.746336 BFGS: 35 09:42:21 -63.327009 6.838308 BFGS: 36 09:42:21 -63.331955 6.913923 BFGS: 37 09:42:21 -63.336635 6.969337 BFGS: 38 09:42:21 -63.341129 6.999035 BFGS: 39 09:42:21 -63.345579 6.994906 BFGS: 40 09:42:22 -63.350212 6.944756 BFGS: 41 09:42:22 -63.355377 6.829972 BFGS: 42 09:42:22 -63.361582 6.621484 BFGS: 43 09:42:22 -63.369566 6.271120 BFGS: 44 09:42:22 -63.380475 5.687838 BFGS: 45 09:42:22 -63.396500 4.648825 BFGS: 46 09:42:22 -63.423574 2.127377 BFGS: 47 09:42:22 -63.437191 0.767826 BFGS: 48 09:42:22 -63.442570 0.302363 BFGS: 49 09:42:22 -63.445211 0.056752 BFGS: 50 09:42:22 -63.446047 0.087579 BFGS: 51 09:42:22 -63.446082 0.060463 BFGS: 52 09:42:22 -63.446098 0.017400 BFGS: 53 09:42:22 -63.446111 0.036426 BFGS: 54 09:42:22 -63.446135 0.060432 BFGS: 55 09:42:22 -63.446167 0.057163 BFGS: 56 09:42:22 -63.446181 0.026023 BFGS: 57 09:42:22 -63.446184 0.003445 BFGS: 58 09:42:22 -63.446185 0.009796 BFGS: 59 09:42:23 -63.446187 0.021218 BFGS: 60 09:42:23 -63.446192 0.034254 BFGS: 61 09:42:23 -63.446200 0.042951 BFGS: 62 09:42:23 -63.446209 0.035444 BFGS: 63 09:42:23 -63.446213 0.014455 BFGS: 64 09:42:23 -63.446214 0.002017 BFGS: 65 09:42:23 -63.446214 0.000046 BFGS: 66 09:42:23 -63.446214 0.000017 BFGS: 67 09:42:23 -63.446214 0.000001 BFGS: 68 09:42:23 -63.446214 0.000000 Minimization converged after 68 steps. Maximum force component: 2.159676075695103e-09 eV/Angstrom Maximum stress component: 1.1386963513976018e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.37611012e-33 4.16660769e-01 2.50000000e-01] [2.15702400e-33 8.33392306e-02 2.50000000e-01] [1.26564019e-33 9.16660769e-01 7.50000000e-01] [0.00000000e+00 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, -3.154604573351126e-36, 0.0], [-3.846878766042434e-36, 4.299062052478614, 0.0], [0.0, 0.0, 6.21122214493127]]) forces = [[ 2.44765457e-31 -2.15967608e-09 5.30998784e-10] [-2.44765457e-31 2.15967608e-09 5.30998784e-10] [ 1.93251736e-45 -2.15967608e-09 -5.30998784e-10] [-1.93251736e-45 2.15967608e-09 -5.30998784e-10] [ 1.93251736e-45 -2.15967608e-09 5.30998784e-10] [-1.93251736e-45 2.15967608e-09 5.30998784e-10] [ 1.93251736e-45 -2.15967608e-09 -5.30998784e-10] [-1.93251736e-45 2.15967608e-09 -5.30998784e-10]] stress = [-5.55306483e-10 -1.13869635e-09 5.36157438e-10 0.00000000e+00 0.00000000e+00 2.55950584e-45] energy per atom = -7.833100492542149 =============================================== 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.