element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 17:56:52 -4.086100 2.338742 BFGS: 1 17:56:52 -4.149656 0.772367 BFGS: 2 17:56:52 -4.158449 0.177256 BFGS: 3 17:56:52 -4.158906 0.027948 BFGS: 4 17:56:52 -4.158924 0.007789 BFGS: 5 17:56:52 -4.158925 0.001395 BFGS: 6 17:56:52 -4.158925 0.000175 BFGS: 7 17:56:52 -4.158925 0.000010 BFGS: 8 17:56:52 -4.158925 0.000000 BFGS: 9 17:56:52 -4.158925 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.861807235646868e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.697106914393304, -7.525707648329062e-18, 6.886524960445654e-36], [-1.348553457196652, 2.335763104587263, -9.397056237469515e-36], [-5.996012507651904e-36, 3.2405550571422506e-36, 2.614674554244785]]) forces = [[0. 0. 0.]] stress = [-1.86180724e-10 -1.86180724e-10 -7.78415471e-11 3.94385345e-46 -1.02780476e-46 -3.50035681e-26] energy per atom = -4.158925140321811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0