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 16:59:00 -15.575763 12.563017 BFGS: 1 16:59:00 -15.724399 2.387269 BFGS: 2 16:59:00 -15.753327 1.178711 BFGS: 3 16:59:00 -15.764567 0.194988 BFGS: 4 16:59:00 -15.765637 0.196349 BFGS: 5 16:59:00 -15.767356 0.199519 BFGS: 6 16:59:00 -15.771318 0.206732 BFGS: 7 16:59:00 -15.786622 1.157608 BFGS: 8 16:59:01 -15.379802 12.098686 BFGS: 9 16:59:01 -15.795895 1.753228 BFGS: 10 16:59:01 -15.805919 0.219549 BFGS: 11 16:59:01 -15.806392 0.811774 BFGS: 12 16:59:01 -15.807963 0.696896 BFGS: 13 16:59:01 -15.819310 0.267715 BFGS: 14 16:59:01 -15.830251 0.212914 BFGS: 15 16:59:01 -15.840428 0.196543 BFGS: 16 16:59:01 -15.849212 0.327346 BFGS: 17 16:59:01 -15.855717 0.406954 BFGS: 18 16:59:01 -15.858764 0.416131 BFGS: 19 16:59:01 -15.858884 0.324613 BFGS: 20 16:59:01 -15.858932 0.219127 BFGS: 21 16:59:01 -15.858974 0.012902 BFGS: 22 16:59:01 -15.858974 0.000431 BFGS: 23 16:59:01 -15.858974 0.000001 BFGS: 24 16:59:01 -15.858974 0.000000 BFGS: 25 16:59:01 -15.858974 0.000000 Minimization converged after 25 steps. Maximum force component: 1.794889266955577e-30 eV/Angstrom Maximum stress component: 2.752683045474029e-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 1.51589792e-35]] cellpar = Cell([[2.4821372253812113, -2.043327092140203e-17, -2.0061594879155507e-34], [-1.2410686126906056, 2.149593892859149, -3.94034421191343e-34], [-7.074186379691758e-34, -5.5318235940325e-34, 3.123446405556315]]) forces = [[-1.79488927e-30 8.47865292e-31 -4.99137891e-65] [ 1.79488927e-30 -8.47865292e-31 -5.01294914e-35]] stress = [-2.75268305e-11 -2.75268305e-11 -5.55173400e-12 8.60540397e-35 1.65611076e-35 9.59334554e-27] energy per atom = -7.831810563514668 =============================================== ==== 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 16:59:02 -15.586078 12.325801 BFGS: 1 16:59:02 -15.802641 2.042079 BFGS: 2 16:59:02 -15.824192 0.980267 BFGS: 3 16:59:02 -15.831842 0.168460 BFGS: 4 16:59:02 -15.832405 0.109595 BFGS: 5 16:59:02 -15.832778 0.106859 BFGS: 6 16:59:02 -15.833336 0.135407 BFGS: 7 16:59:03 -15.834438 0.189698 BFGS: 8 16:59:03 -15.835902 0.137992 BFGS: 9 16:59:03 -15.836534 0.011268 BFGS: 10 16:59:03 -15.836654 0.153153 BFGS: 11 16:59:03 -15.837217 0.906212 BFGS: 12 16:59:03 -15.838271 1.746566 BFGS: 13 16:59:03 -15.833649 0.368743 BFGS: 14 16:59:03 -15.839851 1.786550 BFGS: 15 16:59:03 -15.841432 1.787949 BFGS: 16 16:59:03 -15.843845 5.012582 BFGS: 17 16:59:03 -15.855395 1.207081 BFGS: 18 16:59:03 -15.858032 0.563197 BFGS: 19 16:59:03 -15.858874 0.317724 BFGS: 20 16:59:03 -15.858959 0.068078 BFGS: 21 16:59:03 -15.858973 0.001696 BFGS: 22 16:59:03 -15.858974 0.001456 BFGS: 23 16:59:03 -15.858974 0.000146 BFGS: 24 16:59:03 -15.858974 0.000003 BFGS: 25 16:59:03 -15.858974 0.000000 Minimization converged after 25 steps. Maximum force component: 8.158587577080345e-31 eV/Angstrom Maximum stress component: 5.451840643326455e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.37929262e-36] [6.66666663e-01 3.33333337e-01 3.87564926e-36]] cellpar = Cell([[2.4821372253841143, 3.289043985351034e-18, -1.1864062892470028e-35], [-1.2410686126920571, 2.1495938928616636, -4.1189802159368556e-36], [-8.492228916426511e-36, -1.3102016979125165e-35, 3.1234464110317894]]) forces = [[ 4.89515255e-31 -5.65243528e-31 3.03176204e-67] [-8.15858758e-31 5.65243528e-31 -4.47230143e-50]] stress = [3.34940307e-10 3.34940307e-10 5.45184064e-10 2.11773613e-35 3.55805047e-36 3.06200249e-26] 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