element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] 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. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:51:11 -119.526184 0.493933 BFGS: 1 17:51:11 -119.536268 0.300774 BFGS: 2 17:51:11 -119.542741 0.294664 BFGS: 3 17:51:12 -119.548080 0.260173 BFGS: 4 17:51:12 -119.553731 0.216283 BFGS: 5 17:51:12 -119.557265 0.168975 BFGS: 6 17:51:12 -119.562403 0.201822 BFGS: 7 17:51:12 -119.566590 0.133187 BFGS: 8 17:51:12 -119.567528 0.031801 BFGS: 9 17:51:12 -119.567610 0.018038 BFGS: 10 17:51:12 -119.567627 0.016456 BFGS: 11 17:51:12 -119.567672 0.017081 BFGS: 12 17:51:12 -119.567733 0.019085 BFGS: 13 17:51:12 -119.567792 0.015717 BFGS: 14 17:51:12 -119.567813 0.005783 BFGS: 15 17:51:12 -119.567816 0.000697 BFGS: 16 17:51:12 -119.567816 0.000037 BFGS: 17 17:51:12 -119.567816 0.000004 BFGS: 18 17:51:12 -119.567816 0.000000 BFGS: 19 17:51:12 -119.567816 0.000000 Minimization converged after 19 steps. Maximum force component: 2.2180513252912513e-09 eV/Angstrom Maximum stress component: 7.367810256387204e-11 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 = [[0.00000000e+00 0.00000000e+00 4.68750000e-02] [7.64463925e-36 0.00000000e+00 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.514679093770302, 2.655559879567586e-19, -6.117997468918466e-36], [-1.257339546885151, 2.177775977570712, -1.1961632753218513e-35], [-3.8564986217467113e-35, -1.1125373306550948e-34, 16.425815057958623]]) forces = [[ 2.06638753e-31 -7.15817637e-32 -4.03384333e-11] [-1.96306815e-31 7.15817637e-32 -4.03384333e-11] [-4.54605256e-31 2.14745291e-31 4.03384333e-11] [-9.47076976e-47 -2.73216354e-46 4.03384333e-11] [-3.71949755e-31 3.57908819e-31 -1.00228053e-09] [ 6.92239822e-31 -1.96849850e-31 -1.00228053e-09] [ 2.47966503e-31 -1.43163527e-31 1.00228053e-09] [-8.26555011e-32 -4.29490582e-31 1.00228053e-09] [-1.80808909e-31 2.68431614e-32 2.21805133e-09] [-4.85601069e-31 -1.78954409e-32 2.21805133e-09] [-5.57924632e-31 1.07372646e-31 -2.21805133e-09] [ 5.20760270e-45 1.50230895e-44 -2.21805133e-09] [ 8.98878574e-31 -8.41085724e-31 -1.38291401e-10] [-5.78588508e-31 -1.43163527e-31 -1.38291401e-10] [ 7.74895323e-33 2.72905474e-31 1.38291401e-10] [ 1.57045452e-30 -4.29490582e-31 1.38291401e-10]] stress = [-7.36781026e-11 -7.36781026e-11 3.64188136e-11 5.70875209e-43 1.59151116e-33 1.09574053e-27] energy per atom = -7.472988510456417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0