element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:41:33 -18.505934 0.410419 BFGS: 1 15:41:33 -18.508982 0.346612 BFGS: 2 15:41:33 -18.515744 0.131647 BFGS: 3 15:41:33 -18.516720 0.105049 BFGS: 4 15:41:33 -18.517871 0.042620 BFGS: 5 15:41:33 -18.517938 0.041391 BFGS: 6 15:41:33 -18.518352 0.014838 BFGS: 7 15:41:33 -18.518378 0.005420 BFGS: 8 15:41:33 -18.518380 0.000315 BFGS: 9 15:41:33 -18.518380 0.000011 BFGS: 10 15:41:33 -18.518380 0.000000 BFGS: 11 15:41:33 -18.518380 0.000000 Minimization converged after 11 steps. Maximum force component: 6.672782983809256e-09 eV/Angstrom Maximum stress component: 2.1031856600717596e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.5625 ] [0.66666666 0.33333334 0.0625 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.9375 ]] cellpar = Cell([[3.8410077154725717, 4.411601387068132e-18, 3.5705573256022645e-37], [-1.9205038577362858, 3.3264102577312773, 2.417929631549294e-37], [-5.410319716320241e-37, -1.0198877313110726e-35, 6.272339333561003]]) forces = [[-4.73440754e-31 3.82677605e-31 -6.67278298e-09] [ 3.15627169e-31 -1.09336459e-31 -6.67278298e-09] [ 2.20939018e-31 -3.82677605e-31 6.67278298e-09] [-6.31254338e-32 -3.28009376e-31 6.67278298e-09]] stress = [ 2.10318566e-10 2.10318566e-10 -1.14334208e-10 -1.57537459e-33 -2.72862882e-33 -4.15868562e-26] energy per atom = -4.62959501270524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0