element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 11:39:38 -102.410346 0.989765 BFGS: 1 11:39:38 -102.448948 0.939748 BFGS: 2 11:39:38 -102.570929 0.798030 BFGS: 3 11:39:38 -102.675968 0.681300 BFGS: 4 11:39:38 -102.764910 0.561187 BFGS: 5 11:39:38 -102.836963 0.434955 BFGS: 6 11:39:38 -102.891042 0.303340 BFGS: 7 11:39:39 -102.926085 0.172404 BFGS: 8 11:39:39 -102.941088 0.069651 BFGS: 9 11:39:39 -102.941665 0.029191 BFGS: 10 11:39:39 -102.941717 0.017232 BFGS: 11 11:39:39 -102.941798 0.012861 BFGS: 12 11:39:39 -102.941809 0.009207 BFGS: 13 11:39:39 -102.941817 0.007755 BFGS: 14 11:39:39 -102.941819 0.006983 BFGS: 15 11:39:39 -102.941825 0.006840 BFGS: 16 11:39:39 -102.941832 0.008210 BFGS: 17 11:39:39 -102.941840 0.006507 BFGS: 18 11:39:39 -102.941842 0.002357 BFGS: 19 11:39:39 -102.941843 0.000260 BFGS: 20 11:39:39 -102.941843 0.000043 BFGS: 21 11:39:39 -102.941843 0.000016 BFGS: 22 11:39:39 -102.941843 0.000007 BFGS: 23 11:39:39 -102.941843 0.000003 BFGS: 24 11:39:39 -102.941843 0.000003 BFGS: 25 11:39:39 -102.941843 0.000002 BFGS: 26 11:39:39 -102.941843 0.000000 BFGS: 27 11:39:39 -102.941843 0.000000 BFGS: 28 11:39:39 -102.941843 0.000000 BFGS: 29 11:39:39 -102.941843 0.000000 Minimization converged after 29 steps. Maximum force component: 3.0828710695374184e-09 eV/Angstrom Maximum stress component: 1.370815858711911e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.96509350e-35 0.00000000e+00 9.38749997e-02] [5.46104829e-35 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [3.85633451e-38 9.49219401e-37 1.24999706e-04] [0.00000000e+00 2.14196729e-37 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.0261355270518044, 2.1397764345944564e-18, 1.2365707432450206e-32], [-1.5130677635259022, 2.6207102417214734, 2.473143558720049e-32], [8.084195601475317e-32, 2.3336831534540876e-31, 19.766634488495555]]) forces = [[-7.08639651e-42 -2.04564622e-41 -1.73269199e-09] [-7.08639651e-42 -2.04564622e-41 -1.73269199e-09] [ 1.24333334e-31 -2.15351651e-31 1.43247414e-10] [-2.48666668e-32 -1.93816486e-31 1.43247414e-10] [-2.98400001e-31 -1.72281321e-31 9.81277282e-10] [-6.21666670e-32 -7.53730780e-31 9.81277282e-10] [ 3.97866669e-31 -7.38940502e-42 -6.25893337e-10] [-2.55979220e-42 1.72281321e-31 -6.25893337e-10] [ 3.97866669e-31 5.43854772e-42 4.60652849e-10] [-1.98933334e-31 3.44562642e-31 4.60652849e-10] [-2.48666668e-32 -2.15351652e-32 -1.53427648e-09] [-1.24333334e-32 -1.81139343e-41 -1.53427648e-09] [ 6.71400003e-31 -8.18336275e-31 3.08287107e-09] [-3.97866669e-31 3.63969103e-41 3.08287107e-09] [-6.03016669e-31 6.13752207e-31 -7.75198128e-10] [ 6.71400003e-31 2.15351651e-31 -7.75198128e-10]] stress = [ 7.18781682e-11 7.18781682e-11 -1.37081586e-10 1.26902077e-33 1.29673403e-39 -1.27303150e-26] energy per atom = -6.433865163222313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0