element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 14:14:32 -5.218593 3.6969 BFGS: 1 14:14:32 -3.686819 14.5946 BFGS: 2 14:14:32 -5.078657 8.7663 BFGS: 3 14:14:32 -4.431169 8.1698 BFGS: 4 14:14:32 -4.980118 6.4830 BFGS: 5 14:14:32 -4.324505 12.2918 BFGS: 6 14:14:32 -5.233591 2.6949 BFGS: 7 14:14:32 -5.150298 8.7712 BFGS: 8 14:14:32 -5.238564 0.7790 BFGS: 9 14:14:32 -5.238636 0.6306 BFGS: 10 14:14:32 -5.238833 0.0296 BFGS: 11 14:14:33 -5.238833 0.0013 BFGS: 12 14:14:33 -5.238833 0.0000 BFGS: 13 14:14:33 -5.238833 0.0000 BFGS: 14 14:14:33 -5.238833 0.0000 BFGS: 15 14:14:33 -5.238833 0.0000 BFGS: 16 14:14:33 -5.238833 0.0000 BFGS: 17 14:14:33 -5.238833 0.0000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1833458200443358e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7693155934040472, 5.763931040636105e-33, -3.447165585608103e-33], [8.361681062458199e-33, 1.7693155934040472, 2.2351354497128526e-17], [3.5695167680079865e-33, 2.2351354497128523e-17, 1.7693155934040472]]) forces = [[0. 0. 0.]] stress = [-1.18334582e-11 -1.18334582e-11 -1.18334582e-11 9.61929438e-30 2.73528171e-59 1.96186180e-59] energy per atom = -5.141156976453855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0