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_1989_SiC__MO_171585019474_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 16:36:39 -4.402276 0.724272 BFGS: 1 16:36:39 -4.418087 0.301594 BFGS: 2 16:36:39 -4.420471 0.237958 BFGS: 3 16:36:39 -4.420843 0.144698 BFGS: 4 16:36:39 -4.421156 0.011521 BFGS: 5 16:36:39 -4.421157 0.001423 BFGS: 6 16:36:39 -4.421157 0.000001 BFGS: 7 16:36:39 -4.421157 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4096421511234857e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.8020283136213164, -2.372061476452265e-33, 1.1087427511905173e-33], [-4.7254677525810366e-33, 1.8020283136213164, -3.08029947159097e-19], [-2.952921716705205e-33, -3.0802994715909304e-19, 1.8020283136213164]]) forces = [[0. 0. 0.]] stress = [-1.40964215e-11 -1.40964215e-11 -1.40964215e-11 9.00471512e-29 -3.08650178e-45 -5.40569282e-60] energy per atom = -4.421157152659826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0