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_1988_C__MO_579868029681_004 ==== 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 17:28:53 -4.402276 0.724272 BFGS: 1 17:28:53 -4.418087 0.301594 BFGS: 2 17:28:53 -4.420471 0.237958 BFGS: 3 17:28:53 -4.420843 0.144698 BFGS: 4 17:28:53 -4.421156 0.011521 BFGS: 5 17:28:53 -4.421157 0.001423 BFGS: 6 17:28:53 -4.421157 0.000001 BFGS: 7 17:28:53 -4.421157 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4095191992618152e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.8020283136213167, -7.189444208028281e-33, 4.81438555779774e-33], [-8.575775895168578e-33, 1.8020283136213167, 6.924145458114364e-21], [-3.128741349592755e-33, 6.924145458121585e-21, 1.8020283136213167]]) forces = [[0. 0. 0.]] stress = [-1.40951920e-11 -1.40951920e-11 -1.40951920e-11 4.82517424e-29 -7.48116269e-45 -4.40921137e-60] energy per atom = -4.421157152659821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0