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_1994_SiC__MO_794973922560_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 -58.159087 5.7608 BFGS: 1 14:30:29 -58.717290 5.4050 BFGS: 2 14:30:29 -59.240434 5.0596 BFGS: 3 14:30:29 -59.729561 4.7244 BFGS: 4 14:30:29 -60.185692 4.3992 BFGS: 5 14:30:29 -60.609843 4.0837 BFGS: 6 14:30:29 -61.003056 3.7777 BFGS: 7 14:30:29 -61.366462 3.4808 BFGS: 8 14:30:29 -61.701441 3.1925 BFGS: 9 14:30:29 -62.009958 2.9121 BFGS: 10 14:30:29 -62.295201 2.6383 BFGS: 11 14:30:29 -62.562520 2.3686 BFGS: 12 14:30:29 -62.819902 2.0990 BFGS: 13 14:30:29 -63.075977 1.8250 BFGS: 14 14:30:29 -63.335589 1.5433 BFGS: 15 14:30:29 -63.598538 1.3045 BFGS: 16 14:30:29 -63.861649 1.4603 BFGS: 17 14:30:29 -64.119418 1.5554 BFGS: 18 14:30:29 -64.364017 1.5752 BFGS: 19 14:30:29 -64.585357 1.5062 BFGS: 20 14:30:29 -64.771166 1.3348 BFGS: 21 14:30:29 -64.906758 1.0419 BFGS: 22 14:30:29 -64.973311 0.9638 BFGS: 23 14:30:29 -64.991853 0.9717 BFGS: 24 14:30:29 -65.133337 0.9308 BFGS: 25 14:30:29 -65.242500 0.8532 BFGS: 26 14:30:29 -65.332669 0.7548 BFGS: 27 14:30:29 -65.407941 0.6436 BFGS: 28 14:30:29 -65.469467 0.5234 BFGS: 29 14:30:29 -65.517380 0.3964 BFGS: 30 14:30:29 -65.551456 0.2635 BFGS: 31 14:30:29 -65.571338 0.1248 BFGS: 32 14:30:29 -65.576774 0.0039 BFGS: 33 14:30:29 -65.576780 0.0003 BFGS: 34 14:30:29 -65.576780 0.0000 BFGS: 35 14:30:29 -65.576780 0.0000 Minimization converged after 35 steps. Maximum force component: 8.438833113202926e-10 eV/Angstrom Maximum stress component: 5.835574998949978e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.38426210e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.43119103e-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 8.75821037e-01] [6.66666667e-01 3.33333333e-01 3.75821037e-01] [6.66666667e-01 3.33333333e-01 1.24178963e-01] [3.33333333e-01 6.66666667e-01 6.24178963e-01] [3.33333333e-01 6.66666667e-01 1.37492507e-01] [6.66666667e-01 3.33333333e-01 6.37492507e-01] [6.66666667e-01 3.33333333e-01 8.62507493e-01] [3.33333333e-01 6.66666667e-01 3.62507493e-01]] cellpar = Cell([[2.6021222235122567, 1.2798549861752128e-17, 3.9687774981475695e-26], [-1.3010611117561284, 2.2535039493136644, 7.937554996486562e-26], [5.258877417260695e-25, 1.518107146227162e-24, 34.54383272831446]]) forces = [[-5.13178123e-31 2.96283528e-31 5.21802235e-57] [-5.13178123e-31 2.96283528e-31 5.21802235e-57] [ 1.28294531e-30 -1.03699235e-30 -2.60901117e-56] [-1.02635625e-30 2.96283528e-31 -2.60901117e-57] [-5.98694963e-31 -7.40671733e-31 8.43883121e-10] [-1.17590473e-31 -3.88835044e-31 8.43883121e-10] [ 1.11187309e-30 -1.48178850e-31 -8.43883121e-10] [-1.24019331e-30 3.70317323e-31 -8.43883121e-10] [-5.13165276e-31 8.88887669e-31 8.43883311e-10] [ 3.42131596e-31 -2.96246441e-31 8.43883311e-10] [ 5.98694963e-31 1.48104677e-31 -8.43883311e-10] [-5.34573392e-31 3.33281882e-31 -8.43883311e-10]] stress = [ 5.83557500e-11 5.83557500e-11 -7.66408455e-12 1.20978729e-32 1.85052923e-33 1.14047561e-26] energy per atom = -5.464731706769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0