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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 15:35:21 -15.575763 12.563017 BFGS: 1 15:35:21 -15.724399 2.387269 BFGS: 2 15:35:21 -15.753327 1.178711 BFGS: 3 15:35:21 -15.764567 0.194988 BFGS: 4 15:35:21 -15.765637 0.196349 BFGS: 5 15:35:21 -15.767356 0.199519 BFGS: 6 15:35:21 -15.771318 0.206732 BFGS: 7 15:35:21 -15.786622 1.157608 BFGS: 8 15:35:21 -15.379802 12.098686 BFGS: 9 15:35:21 -15.795895 1.753228 BFGS: 10 15:35:21 -15.805919 0.219549 BFGS: 11 15:35:21 -15.806392 0.811774 BFGS: 12 15:35:21 -15.807963 0.696896 BFGS: 13 15:35:21 -15.819310 0.267715 BFGS: 14 15:35:21 -15.830251 0.212914 BFGS: 15 15:35:21 -15.840428 0.196543 BFGS: 16 15:35:21 -15.849212 0.327346 BFGS: 17 15:35:21 -15.855717 0.406954 BFGS: 18 15:35:21 -15.858764 0.416131 BFGS: 19 15:35:21 -15.858884 0.324613 BFGS: 20 15:35:22 -15.858932 0.219127 BFGS: 21 15:35:22 -15.858974 0.012902 BFGS: 22 15:35:22 -15.858974 0.000431 BFGS: 23 15:35:22 -15.858974 0.000001 BFGS: 24 15:35:22 -15.858974 0.000000 BFGS: 25 15:35:22 -15.858974 0.000000 Minimization converged after 25 steps. Maximum force component: 2.506474567562327e-35 eV/Angstrom Maximum stress component: 2.7381184760085975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.52030627e-36] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.4821372253812117, 7.844445260429916e-18, 1.0770943922189263e-36], [-1.2410686126906059, 2.149593892859151, 4.061864654622841e-36], [2.2509320947303476e-36, -7.285684726235735e-36, 3.123446405556315]]) forces = [[ 1.80630730e-71 -5.84654932e-71 2.50647457e-35] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.73811848e-11 -2.73811848e-11 -5.55173094e-12 -6.45405298e-35 -4.55430461e-35 6.88168717e-28] energy per atom = -7.831810563514669 =============================================== ==== 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 15:35:23 -15.586078 12.325801 BFGS: 1 15:35:23 -15.802641 2.042079 BFGS: 2 15:35:23 -15.824192 0.980267 BFGS: 3 15:35:23 -15.831842 0.168460 BFGS: 4 15:35:23 -15.832405 0.109595 BFGS: 5 15:35:23 -15.832778 0.106859 BFGS: 6 15:35:23 -15.833336 0.135407 BFGS: 7 15:35:23 -15.834438 0.189698 BFGS: 8 15:35:23 -15.835902 0.137992 BFGS: 9 15:35:23 -15.836534 0.011268 BFGS: 10 15:35:23 -15.836654 0.153153 BFGS: 11 15:35:23 -15.837217 0.906212 BFGS: 12 15:35:23 -15.838271 1.746566 BFGS: 13 15:35:23 -15.833649 0.368743 BFGS: 14 15:35:23 -15.839851 1.786550 BFGS: 15 15:35:23 -15.841432 1.787949 BFGS: 16 15:35:23 -15.843845 5.012582 BFGS: 17 15:35:23 -15.855395 1.207081 BFGS: 18 15:35:23 -15.858032 0.563197 BFGS: 19 15:35:24 -15.858874 0.317724 BFGS: 20 15:35:24 -15.858959 0.068078 BFGS: 21 15:35:24 -15.858973 0.001696 BFGS: 22 15:35:24 -15.858974 0.001456 BFGS: 23 15:35:24 -15.858974 0.000146 BFGS: 24 15:35:24 -15.858974 0.000003 BFGS: 25 15:35:24 -15.858974 0.000000 Minimization converged after 25 steps. Maximum force component: 3.9161220369985674e-30 eV/Angstrom Maximum stress component: 5.451840759549763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.60901667e-34] [6.66666663e-01 3.33333337e-01 2.21986512e-35]] cellpar = Cell([[2.482137225384115, 7.129562399046299e-18, -4.9369935130376285e-37], [-1.2410686126920576, 2.149593892861662, -6.995789979511725e-36], [1.3178565618277282e-36, -1.405715956207469e-35, 3.1234464110317894]]) forces = [[-3.91612204e-30 3.39146117e-30 1.25323729e-35] [ 3.91612204e-30 -3.39146117e-30 2.50647457e-35]] stress = [ 3.34851004e-10 3.34851004e-10 5.45184076e-10 3.34654598e-35 -8.28055382e-36 -1.29888420e-25] energy per atom = -7.831810563514637 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0