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 17:58:23 -16.557128 14.366650 BFGS: 1 17:58:23 -17.098013 2.909582 BFGS: 2 17:58:23 -17.144416 2.789147 BFGS: 3 17:58:23 -16.318296 14.491471 BFGS: 4 17:58:23 -17.205767 5.125239 BFGS: 5 17:58:23 -17.208892 12.020787 BFGS: 6 17:58:23 -17.243315 5.414680 BFGS: 7 17:58:23 -17.263816 2.215552 BFGS: 8 17:58:23 -17.264719 2.565056 BFGS: 9 17:58:23 -17.267038 0.199782 BFGS: 10 17:58:23 -17.267797 0.200491 BFGS: 11 17:58:23 -17.277389 1.286634 BFGS: 12 17:58:23 -17.286743 2.087390 BFGS: 13 17:58:23 -17.295917 2.674935 BFGS: 14 17:58:23 -17.304666 3.114010 BFGS: 15 17:58:23 -17.312580 3.426913 BFGS: 16 17:58:23 -17.319121 3.604811 BFGS: 17 17:58:23 -17.323733 3.575841 BFGS: 18 17:58:23 -17.326418 3.023288 BFGS: 19 17:58:24 -17.328697 2.031830 BFGS: 20 17:58:24 -17.330550 0.446472 BFGS: 21 17:58:24 -17.330621 0.036683 BFGS: 22 17:58:24 -17.330622 0.000599 BFGS: 23 17:58:24 -17.330622 0.000012 BFGS: 24 17:58:24 -17.330622 0.000001 BFGS: 25 17:58:24 -17.330622 0.000000 BFGS: 26 17:58:24 -17.330622 0.000000 Minimization converged after 26 steps. Maximum force component: 4.931929467072339e-30 eV/Angstrom Maximum stress component: 3.866378913005605e-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 5.19059008e-35]] cellpar = Cell([[2.5007853396870168, -1.5876737347498853e-17, 1.1936386359570695e-35], [-1.2503926698435084, 2.1657436335806524, 2.1188223082487373e-35], [2.998553660026654e-35, 4.0592277952705935e-35, 3.178323960089047]]) forces = [[-4.93192947e-30 2.84745081e-30 1.21640205e-65] [ 4.93192947e-30 -2.84745081e-30 -1.21640205e-65]] stress = [-3.86637891e-11 -3.86637891e-11 2.25894224e-13 -1.39895995e-35 -4.03844952e-36 1.96296484e-26] energy per atom = -8.557074961211008 =============================================== ==== 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 17:58:26 -16.553666 14.346913 BFGS: 1 17:58:26 -17.175018 2.761259 BFGS: 2 17:58:26 -17.219973 3.109286 BFGS: 3 17:58:26 -16.321465 14.475106 BFGS: 4 17:58:26 -17.299502 5.639296 BFGS: 5 17:58:26 -17.178219 14.908197 BFGS: 6 17:58:26 -17.326365 1.631590 BFGS: 7 17:58:26 -17.327406 0.547206 BFGS: 8 17:58:26 -17.327587 0.079770 BFGS: 9 17:58:26 -17.327745 0.189737 BFGS: 10 17:58:26 -17.328560 0.872128 BFGS: 11 17:58:27 -17.329484 1.206472 BFGS: 12 17:58:27 -17.330267 0.947672 BFGS: 13 17:58:27 -17.330580 0.319343 BFGS: 14 17:58:27 -17.330622 0.001186 BFGS: 15 17:58:27 -17.330622 0.000189 BFGS: 16 17:58:27 -17.330622 0.000001 BFGS: 17 17:58:27 -17.330622 0.000000 BFGS: 18 17:58:27 -17.330622 0.000000 Minimization converged after 18 steps. Maximum force component: 1.7467250195882553e-31 eV/Angstrom Maximum stress component: 1.2464139247541172e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.20057156e-35] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.5007853396872104, 1.1433162233897232e-17, 9.55857796774844e-39], [-1.2503926698436052, 2.16574363358082, 7.250839191356743e-40], [-1.2456965280228413e-35, -1.9883998938823898e-35, 3.178323960085675]]) forces = [[ 1.20729523e-31 -1.02330263e-31 2.01377301e-70] [-1.74672502e-31 1.60169108e-31 -2.60558757e-70]] stress = [ 1.24641392e-11 1.24641392e-11 -8.83771646e-14 1.16579996e-35 2.01922476e-35 5.66484941e-27] energy per atom = -8.557074961211011 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0