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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 11:36:36 -101.404526 0.247168 BFGS: 1 11:36:36 -101.407331 0.220471 BFGS: 2 11:36:36 -101.411311 0.172039 BFGS: 3 11:36:36 -101.415207 0.205798 BFGS: 4 11:36:37 -101.421473 0.256837 BFGS: 5 11:36:37 -101.425152 0.166187 BFGS: 6 11:36:37 -101.426364 0.050161 BFGS: 7 11:36:37 -101.426583 0.031599 BFGS: 8 11:36:37 -101.426675 0.025593 BFGS: 9 11:36:37 -101.426741 0.014989 BFGS: 10 11:36:37 -101.426764 0.006583 BFGS: 11 11:36:37 -101.426768 0.005431 BFGS: 12 11:36:37 -101.426770 0.005089 BFGS: 13 11:36:37 -101.426772 0.004466 BFGS: 14 11:36:37 -101.426777 0.006024 BFGS: 15 11:36:37 -101.426782 0.005598 BFGS: 16 11:36:37 -101.426784 0.002539 BFGS: 17 11:36:37 -101.426784 0.000432 BFGS: 18 11:36:37 -101.426784 0.000039 BFGS: 19 11:36:37 -101.426784 0.000012 BFGS: 20 11:36:37 -101.426784 0.000008 BFGS: 21 11:36:37 -101.426784 0.000004 BFGS: 22 11:36:37 -101.426784 0.000003 BFGS: 23 11:36:37 -101.426784 0.000002 BFGS: 24 11:36:37 -101.426784 0.000001 BFGS: 25 11:36:37 -101.426784 0.000000 BFGS: 26 11:36:37 -101.426784 0.000000 BFGS: 27 11:36:37 -101.426784 0.000000 BFGS: 28 11:36:37 -101.426784 0.000000 BFGS: 29 11:36:37 -101.426784 0.000000 Minimization converged after 29 steps. Maximum force component: 6.398943958041416e-09 eV/Angstrom Maximum stress component: 8.724612687757284e-11 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] [3.71527100e-36 3.96610292e-36 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] [0.00000000e+00 3.73670596e-36 1.24999695e-04] [2.90676860e-36 0.00000000e+00 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([[3.0825103849441704, 1.790714949898862e-18, -2.7033996642972747e-36], [-1.5412551924720852, 2.6695323007910003, -5.402746924259829e-36], [-1.72851151265257e-35, -5.163253961810665e-35, 20.13487351905395]]) forces = [[ 2.53299160e-32 1.31618104e-31 -1.73618485e-09] [ 1.49045659e-45 4.45215774e-45 -1.73618485e-09] [ 5.06598319e-31 -1.75490806e-31 -3.34433503e-09] [-1.01319664e-31 1.75490806e-31 -3.34433503e-09] [ 6.07917983e-31 -3.50981611e-31 6.01107886e-10] [-7.09237647e-31 1.75490806e-31 6.01107886e-10] [-4.05278655e-31 8.87623022e-46 -3.46233556e-10] [ 1.51979496e-31 -8.77454028e-32 -3.46233556e-10] [-2.02639328e-31 -1.63628905e-44 6.38090558e-09] [-2.02639328e-31 -1.63628905e-44 6.38090558e-09] [ 3.67391544e-45 1.09743894e-44 -4.27962568e-09] [ 3.67391544e-45 1.09743894e-44 -4.27962568e-09] [ 4.05278655e-31 -1.64087938e-44 6.39894396e-09] [-1.01319664e-31 1.75490806e-31 6.39894396e-09] [ 8.10557311e-31 -7.01963222e-31 -3.67457775e-09] [-5.06598319e-31 1.75490806e-31 -3.67457775e-09]] stress = [ 8.72461269e-11 8.72461269e-11 2.30822080e-11 1.32420199e-43 4.58691107e-44 -3.20908958e-27] energy per atom = -6.339174030322799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0