element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:36:02 -110.739371 1.557585 BFGS: 1 15:36:02 -110.908950 0.756063 BFGS: 2 15:36:03 -110.958413 0.683866 BFGS: 3 15:36:03 -110.991724 0.612931 BFGS: 4 15:36:03 -111.060574 0.494606 BFGS: 5 15:36:03 -111.121089 0.582501 BFGS: 6 15:36:03 -111.175166 0.530291 BFGS: 7 15:36:03 -111.216760 0.372890 BFGS: 8 15:36:03 -111.237442 0.112856 BFGS: 9 15:36:03 -111.238389 0.028830 BFGS: 10 15:36:03 -111.238489 0.002920 BFGS: 11 15:36:03 -111.238494 0.000280 BFGS: 12 15:36:03 -111.238494 0.000033 BFGS: 13 15:36:03 -111.238494 0.000001 BFGS: 14 15:36:03 -111.238494 0.000000 Minimization converged after 14 steps. Maximum force component: 2.8828530932526377e-09 eV/Angstrom Maximum stress component: 8.767992188052254e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.15337602 0.15337602 0.15337602] [0.34662398 0.84662398 0.65337602] [0.84662398 0.65337602 0.34662398] [0.65337602 0.34662398 0.84662398] [0.65337602 0.65337602 0.65337602] [0.84662398 0.34662398 0.15337602] [0.34662398 0.15337602 0.84662398] [0.15337602 0.84662398 0.34662398] [0.84662398 0.84662398 0.84662398] [0.65337602 0.15337602 0.34662398] [0.15337602 0.34662398 0.65337602] [0.34662398 0.65337602 0.15337602] [0.34662398 0.34662398 0.34662398] [0.15337602 0.65337602 0.84662398] [0.65337602 0.84662398 0.15337602] [0.84662398 0.15337602 0.65337602]] cellpar = Cell([[4.397543356656982, 2.8758272838331827e-37, 0.0], [-1.0697880010341503e-36, 4.397543356656982, 0.0], [0.0, 0.0, 4.397543356656982]]) forces = [[ 2.88285309e-09 2.88285309e-09 2.88285309e-09] [-2.88285309e-09 -2.88285309e-09 2.88285309e-09] [-2.88285309e-09 2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 -2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 2.88285309e-09 2.88285309e-09] [-2.88285309e-09 -2.88285309e-09 2.88285309e-09] [-2.88285309e-09 2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 -2.88285309e-09 -2.88285309e-09] [-2.88285309e-09 -2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 -2.88285309e-09 2.88285309e-09] [-2.88285309e-09 2.88285309e-09 2.88285309e-09] [-2.88285309e-09 -2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 2.88285309e-09 -2.88285309e-09] [ 2.88285309e-09 -2.88285309e-09 2.88285309e-09] [-2.88285309e-09 2.88285309e-09 2.88285309e-09]] stress = [8.76799219e-10 8.76799219e-10 8.76799219e-10 0.00000000e+00 0.00000000e+00 1.69968692e-33] energy per atom = -6.952405846127857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0