element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:30:29 44.817380 19.6881 BFGS: 1 14:30:29 42.877106 19.1198 BFGS: 2 14:30:29 40.992915 18.5663 BFGS: 3 14:30:29 39.163323 18.0273 BFGS: 4 14:30:29 -60.185723 4.3992 BFGS: 5 14:30:29 -60.326256 4.2962 BFGS: 6 14:30:29 -60.742259 3.9830 BFGS: 7 14:30:29 -61.132662 3.6767 BFGS: 8 14:30:29 -61.505341 3.3741 BFGS: 9 14:30:29 -61.871728 3.0696 BFGS: 10 14:30:29 -62.241128 2.7585 BFGS: 11 14:30:29 -62.614951 2.4394 BFGS: 12 14:30:29 -62.990589 2.1125 BFGS: 13 14:30:29 -63.363626 1.7787 BFGS: 14 14:30:29 -63.727827 1.8996 BFGS: 15 14:30:29 -64.075237 1.9449 BFGS: 16 14:30:29 -64.396418 1.9064 BFGS: 17 14:30:29 -64.680755 1.7782 BFGS: 18 14:30:29 -64.916761 1.5558 BFGS: 19 14:30:29 -65.092243 1.2354 BFGS: 20 14:30:29 -65.194031 0.8082 BFGS: 21 14:30:29 -65.216166 0.7569 BFGS: 22 14:30:29 -65.224288 0.7677 BFGS: 23 14:30:29 -65.342009 0.7747 BFGS: 24 14:30:29 -65.412265 0.6973 BFGS: 25 14:30:29 -65.469257 0.5826 BFGS: 26 14:30:29 -65.516106 0.4462 BFGS: 27 14:30:29 -65.550957 0.2954 BFGS: 28 14:30:29 -65.571618 0.1338 BFGS: 29 14:30:29 -65.576774 0.0035 BFGS: 30 14:30:29 -65.576780 0.0013 BFGS: 31 14:30:29 -65.576780 0.0002 BFGS: 32 14:30:29 -65.576780 0.0000 BFGS: 33 14:30:29 -65.576780 0.0000 BFGS: 34 14:30:29 -65.576780 0.0000 Minimization converged after 34 steps. Maximum force component: 1.7778824619105184e-09 eV/Angstrom Maximum stress component: 1.61123457994169e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.65741789e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.41437867e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.75807023e-01] [6.66666667e-01 3.33333333e-01 3.75807023e-01] [6.66666667e-01 3.33333333e-01 1.24192977e-01] [3.33333333e-01 6.66666667e-01 6.24192977e-01] [3.33333333e-01 6.66666667e-01 1.37478493e-01] [6.66666667e-01 3.33333333e-01 6.37478493e-01] [6.66666667e-01 3.33333333e-01 8.62521507e-01] [3.33333333e-01 6.66666667e-01 3.62521507e-01]] cellpar = Cell([[2.602122223464345, 1.8444049657650343e-17, 3.831401249010449e-24], [-1.3010611117321724, 2.2535039492721727, 7.66280249794538e-24], [5.0896127094568206e-23, 1.4692446339364341e-22, 34.61671338618535]]) forces = [[ 1.88165312e-30 -1.48141764e-30 -3.52618310e-54] [-1.53953437e-30 1.48141764e-30 4.02992354e-54] [ 6.84237498e-31 -5.92567055e-31 -1.51122133e-54] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.02897022e-30 -1.17758821e-30 1.77788246e-09] [-2.81986570e-30 1.34082178e-30 1.77788246e-09] [-1.37108897e-30 1.77015526e-30 -1.77788246e-09] [ 2.22115789e-30 -1.48896354e-30 -1.77788246e-09] [ 3.44732726e-31 7.54590315e-33 1.77788205e-09] [-1.68445397e-31 1.48896354e-30 1.77788205e-09] [-2.61397753e-33 -6.00112958e-31 -1.77788205e-09] [ 9.38212582e-31 -1.63710530e-30 -1.77788205e-09]] stress = [ 1.05791451e-12 1.05791451e-12 -1.61123458e-11 2.77639961e-30 9.72282201e-31 -6.31947780e-28] energy per atom = -5.464731706769008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0