element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:43:31 -16.557108 14.3667 BFGS: 1 14:43:31 -17.097987 2.9097 BFGS: 2 14:43:31 -17.144395 2.7893 BFGS: 3 14:43:31 -16.318265 14.4915 BFGS: 4 14:43:31 -17.205753 5.1257 BFGS: 5 14:43:31 -17.208842 12.0231 BFGS: 6 14:43:31 -17.243302 5.4145 BFGS: 7 14:43:31 -17.263799 2.2146 BFGS: 8 14:43:31 -17.264703 2.5627 BFGS: 9 14:43:31 -17.267018 0.1998 BFGS: 10 14:43:31 -17.267778 0.2005 BFGS: 11 14:43:31 -17.277366 1.2902 BFGS: 12 14:43:31 -17.286715 2.0923 BFGS: 13 14:43:32 -17.295885 2.6804 BFGS: 14 14:43:32 -17.304629 3.1197 BFGS: 15 14:43:32 -17.312539 3.4325 BFGS: 16 14:43:32 -17.319080 3.6102 BFGS: 17 14:43:32 -17.323694 3.5806 BFGS: 18 14:43:32 -17.326390 3.0261 BFGS: 19 14:43:32 -17.328679 2.0300 BFGS: 20 14:43:32 -17.330531 0.4465 BFGS: 21 14:43:32 -17.330602 0.0366 BFGS: 22 14:43:32 -17.330603 0.0006 BFGS: 23 14:43:32 -17.330603 0.0000 BFGS: 24 14:43:32 -17.330603 0.0000 BFGS: 25 14:43:32 -17.330603 0.0000 BFGS: 26 14:43:32 -17.330603 0.0000 Minimization converged after 26 steps. Maximum force component: 3.287952927767215e-31 eV/Angstrom Maximum stress component: 3.9264047621697186e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.41125633e-35]] cellpar = Cell([[2.5007853014437647, 1.3105644276329232e-17, 1.4492327466854772e-34], [-1.2503926507218823, 2.1657436004610258, 2.95519642565154e-34], [4.080712294870641e-34, 3.1744676128765906e-34, 3.1783239586934857]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.28795293e-31 -1.72308840e-48 -1.90540509e-65]] stress = [-3.92640476e-11 -3.92640476e-11 2.31891746e-13 -2.33159995e-35 -8.07689916e-36 7.85140501e-27] energy per atom = -8.5570653058142 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:43:33 -16.553646 14.3469 BFGS: 1 14:43:33 -17.174994 2.7614 BFGS: 2 14:43:33 -17.219952 3.1095 BFGS: 3 14:43:33 -16.321435 14.4751 BFGS: 4 14:43:33 -17.299491 5.6392 BFGS: 5 14:43:33 -17.178184 14.9083 BFGS: 6 14:43:33 -17.326348 1.6301 BFGS: 7 14:43:33 -17.327387 0.5470 BFGS: 8 14:43:33 -17.327567 0.0798 BFGS: 9 14:43:33 -17.327726 0.1898 BFGS: 10 14:43:33 -17.328541 0.8720 BFGS: 11 14:43:33 -17.329464 1.2065 BFGS: 12 14:43:33 -17.330247 0.9481 BFGS: 13 14:43:33 -17.330560 0.3197 BFGS: 14 14:43:34 -17.330603 0.0012 BFGS: 15 14:43:34 -17.330603 0.0002 BFGS: 16 14:43:34 -17.330603 0.0000 BFGS: 17 14:43:34 -17.330603 0.0000 BFGS: 18 14:43:34 -17.330603 0.0000 Minimization converged after 18 steps. Maximum force component: 1.4795788174953642e-30 eV/Angstrom Maximum stress component: 1.3140080251812712e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.500785301443963, 8.445514340249812e-18, 5.045727517565577e-35], [-1.2503926507219816, 2.1657436004611976, -7.004263690296494e-34], [1.2414325133052146e-35, 6.495174857282027e-35, 3.1783239586900423]]) forces = [[ 1.47957882e-30 -8.54235229e-31 2.96171376e-64] [-1.47957882e-30 8.54235229e-31 -2.96171376e-64]] stress = [ 1.31400803e-11 1.31400803e-11 -8.90756182e-14 1.03464748e-35 -1.43869766e-35 2.42126945e-28] energy per atom = -8.557065305814193 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0