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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 14:43:30 -16.557128 14.3666 BFGS: 1 14:43:30 -17.098013 2.9096 BFGS: 2 14:43:30 -17.144416 2.7891 BFGS: 3 14:43:30 -16.318296 14.4915 BFGS: 4 14:43:30 -17.205767 5.1252 BFGS: 5 14:43:30 -17.208892 12.0208 BFGS: 6 14:43:30 -17.243315 5.4147 BFGS: 7 14:43:30 -17.263816 2.2156 BFGS: 8 14:43:30 -17.264719 2.5651 BFGS: 9 14:43:30 -17.267038 0.1998 BFGS: 10 14:43:30 -17.267797 0.2005 BFGS: 11 14:43:30 -17.277389 1.2866 BFGS: 12 14:43:30 -17.286743 2.0874 BFGS: 13 14:43:30 -17.295917 2.6749 BFGS: 14 14:43:30 -17.304666 3.1140 BFGS: 15 14:43:31 -17.312580 3.4269 BFGS: 16 14:43:31 -17.319121 3.6048 BFGS: 17 14:43:31 -17.323733 3.5758 BFGS: 18 14:43:31 -17.326418 3.0233 BFGS: 19 14:43:31 -17.328697 2.0318 BFGS: 20 14:43:31 -17.330550 0.4465 BFGS: 21 14:43:31 -17.330621 0.0367 BFGS: 22 14:43:31 -17.330622 0.0006 BFGS: 23 14:43:31 -17.330622 0.0000 BFGS: 24 14:43:31 -17.330622 0.0000 BFGS: 25 14:43:31 -17.330622 0.0000 BFGS: 26 14:43:31 -17.330622 0.0000 Minimization converged after 26 steps. Maximum force component: 2.934596420608131e-50 eV/Angstrom Maximum stress component: 3.8269225595890075e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 2.03714089e-37] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.5007853396870185, -2.1416485097194033e-17, 4.489678938880601e-35], [-1.2503926698435093, 2.165743633580654, -2.5723676923553653e-35], [7.649113047215235e-35, 2.0743336605009624e-34, 3.178323960089047]]) forces = [[-7.06254619e-85 -1.91526484e-84 -2.93459642e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.82692256e-11 -3.82692256e-11 2.25888934e-13 -1.30569595e-34 -1.61537981e-35 1.23736513e-26] energy per atom = -8.55707496121101 =============================================== ==== 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 14:43:32 -16.553666 14.3469 BFGS: 1 14:43:32 -17.175018 2.7613 BFGS: 2 14:43:32 -17.219973 3.1093 BFGS: 3 14:43:32 -16.321465 14.4751 BFGS: 4 14:43:32 -17.299502 5.6393 BFGS: 5 14:43:32 -17.178219 14.9082 BFGS: 6 14:43:32 -17.326365 1.6316 BFGS: 7 14:43:32 -17.327406 0.5472 BFGS: 8 14:43:32 -17.327587 0.0798 BFGS: 9 14:43:32 -17.327745 0.1897 BFGS: 10 14:43:32 -17.328560 0.8721 BFGS: 11 14:43:32 -17.329484 1.2065 BFGS: 12 14:43:32 -17.330267 0.9477 BFGS: 13 14:43:32 -17.330580 0.3193 BFGS: 14 14:43:32 -17.330622 0.0012 BFGS: 15 14:43:33 -17.330622 0.0002 BFGS: 16 14:43:33 -17.330622 0.0000 BFGS: 17 14:43:33 -17.330622 0.0000 BFGS: 18 14:43:33 -17.330622 0.0000 Minimization converged after 18 steps. Maximum force component: 8.542352416316051e-31 eV/Angstrom Maximum stress component: 1.2813090200433915e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 4.13773916e-36] [6.66666663e-01 3.33333337e-01 2.09732471e-36]] cellpar = Cell([[2.50078533968721, 2.3016838112877277e-17, 5.0748277288929925e-36], [-1.250392669843605, 2.1657436335808216, 9.972897282268248e-36], [1.1577323616800477e-34, 8.130090427745597e-35, 3.178323960085675]]) forces = [[ 4.93192947e-31 -2.84745081e-31 -6.43982597e-67] [ 1.64397649e-31 -8.54235242e-31 -4.60083659e-66]] stress = [ 1.28130902e-11 1.28130902e-11 -8.83834539e-14 -3.03107989e-35 1.21153486e-35 6.50616463e-27] energy per atom = -8.557074961211013 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0