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 12:35:28 -102.410346 0.989765 BFGS: 1 12:35:29 -102.448948 0.939748 BFGS: 2 12:35:29 -102.570929 0.798030 BFGS: 3 12:35:29 -102.675968 0.681300 BFGS: 4 12:35:29 -102.764910 0.561187 BFGS: 5 12:35:29 -102.836963 0.434955 BFGS: 6 12:35:29 -102.891042 0.303340 BFGS: 7 12:35:29 -102.926085 0.172404 BFGS: 8 12:35:29 -102.941088 0.069651 BFGS: 9 12:35:29 -102.941665 0.029191 BFGS: 10 12:35:30 -102.941717 0.017232 BFGS: 11 12:35:30 -102.941798 0.012861 BFGS: 12 12:35:30 -102.941809 0.009207 BFGS: 13 12:35:30 -102.941817 0.007755 BFGS: 14 12:35:30 -102.941819 0.006983 BFGS: 15 12:35:30 -102.941825 0.006840 BFGS: 16 12:35:30 -102.941832 0.008210 BFGS: 17 12:35:30 -102.941840 0.006507 BFGS: 18 12:35:30 -102.941842 0.002357 BFGS: 19 12:35:30 -102.941843 0.000260 BFGS: 20 12:35:31 -102.941843 0.000043 BFGS: 21 12:35:31 -102.941843 0.000016 BFGS: 22 12:35:31 -102.941843 0.000007 BFGS: 23 12:35:31 -102.941843 0.000003 BFGS: 24 12:35:31 -102.941843 0.000003 BFGS: 25 12:35:31 -102.941843 0.000002 BFGS: 26 12:35:31 -102.941843 0.000000 BFGS: 27 12:35:31 -102.941843 0.000000 BFGS: 28 12:35:31 -102.941843 0.000000 BFGS: 29 12:35:31 -102.941843 0.000000 Minimization converged after 29 steps. Maximum force component: 3.0828670727345298e-09 eV/Angstrom Maximum stress component: 1.370820901260351e-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 = [[0.00000000e+00 0.00000000e+00 9.38749997e-02] [0.00000000e+00 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] [8.39605486e-37 0.00000000e+00 1.24999706e-04] [0.00000000e+00 3.58299817e-36 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([[3.0261355270518036, 2.0157746030821722e-18, 7.120710906648696e-34], [-1.5130677635259018, 2.620710241721473, 1.4241110874722024e-33], [4.6560593412251104e-33, 1.3432071410871522e-32, 19.766634488495566]]) forces = [[-1.98933334e-31 -1.17740488e-42 -1.73266868e-09] [-1.98933334e-31 -1.17740488e-42 -1.73266868e-09] [ 9.94666671e-32 -1.72281321e-31 1.43180579e-10] [-1.86500001e-32 3.23027477e-32 1.43180579e-10] [-1.79040001e-30 3.44562642e-31 9.81405401e-10] [ 1.14386667e-30 -6.02984624e-31 9.81405401e-10] [ 2.98400001e-31 -4.25309713e-43 -6.25886010e-10] [-2.98400001e-31 5.16843963e-31 -6.25886010e-10] [ 1.98933334e-31 3.13032507e-43 4.60658400e-10] [ 1.08508752e-43 3.13032374e-43 4.60658400e-10] [ 3.97866669e-31 -6.89125285e-31 -1.53436441e-09] [-4.97333336e-31 1.72281321e-31 -1.53436441e-09] [-7.46000003e-32 1.29210991e-31 3.08286707e-09] [ 7.26173798e-43 2.09490850e-42 3.08286707e-09] [ 2.98428146e-31 1.72232574e-31 -7.75191689e-10] [-9.94666671e-32 1.72281321e-31 -7.75191689e-10]] stress = [ 7.18784742e-11 7.18784742e-11 -1.37082090e-10 -3.80705087e-33 2.19800204e-33 -1.91024287e-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