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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 10:41:45 -5.455699 0.647605 BFGS: 1 10:41:45 -5.468483 0.267496 BFGS: 2 10:41:45 -5.470904 0.022837 BFGS: 3 10:41:45 -5.470921 0.000711 BFGS: 4 10:41:45 -5.470921 0.000002 BFGS: 5 10:41:45 -5.470921 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.6475936841751207e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7469190020461849, -4.795503653426444e-33, -6.450787716090532e-34], [-9.389202190691151e-33, 1.7469190020461849, 4.2607106690454594e-21], [1.627023556061992e-33, 4.260710669043035e-21, 1.7469190020461849]]) forces = [[0. 0. 0.]] stress = [-2.64759368e-11 -2.64759368e-11 -2.64759368e-11 7.00147283e-29 7.34537257e-49 1.28843262e-59] energy per atom = -5.470921212187642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0