element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 15:24:43 -64.006644 0.9905 BFGS: 1 15:24:43 -64.044106 0.9222 BFGS: 2 15:24:43 -64.159148 0.7159 BFGS: 3 15:24:43 -64.247183 0.5141 BFGS: 4 15:24:43 -64.306541 0.3091 BFGS: 5 15:24:43 -64.335506 0.0979 BFGS: 6 15:24:43 -64.338267 0.0197 BFGS: 7 15:24:43 -64.338290 0.0138 BFGS: 8 15:24:43 -64.338316 0.0103 BFGS: 9 15:24:43 -64.338322 0.0091 BFGS: 10 15:24:43 -64.338334 0.0068 BFGS: 11 15:24:43 -64.338340 0.0065 BFGS: 12 15:24:43 -64.338342 0.0032 BFGS: 13 15:24:43 -64.338343 0.0031 BFGS: 14 15:24:43 -64.338345 0.0035 BFGS: 15 15:24:43 -64.338347 0.0037 BFGS: 16 15:24:43 -64.338348 0.0026 BFGS: 17 15:24:43 -64.338348 0.0007 BFGS: 18 15:24:43 -64.338348 0.0001 BFGS: 19 15:24:43 -64.338348 0.0000 BFGS: 20 15:24:43 -64.338348 0.0000 BFGS: 21 15:24:43 -64.338348 0.0000 BFGS: 22 15:24:43 -64.338348 0.0000 BFGS: 23 15:24:43 -64.338348 0.0000 BFGS: 24 15:24:43 -64.338348 0.0000 BFGS: 25 15:24:43 -64.338348 0.0000 BFGS: 26 15:24:43 -64.338348 0.0000 BFGS: 27 15:24:43 -64.338348 0.0000 BFGS: 28 15:24:43 -64.338348 0.0000 BFGS: 29 15:24:43 -64.338348 0.0000 BFGS: 30 15:24:43 -64.338348 0.0000 BFGS: 31 15:24:43 -64.338348 0.0000 BFGS: 32 15:24:43 -64.338348 0.0000 BFGS: 33 15:24:43 -64.338348 0.0000 BFGS: 34 15:24:43 -64.338348 0.0000 BFGS: 35 15:24:43 -64.338348 0.0000 BFGS: 36 15:24:43 -64.338348 0.0000 BFGS: 37 15:24:43 -64.338348 0.0000 BFGS: 38 15:24:43 -64.338348 0.0000 BFGS: 39 15:24:43 -64.338348 0.0000 BFGS: 40 15:24:43 -64.338348 0.0000 BFGS: 41 15:24:43 -64.338348 0.0000 Minimization converged after 41 steps. Maximum force component: 9.472312337277524e-09 eV/Angstrom Maximum stress component: 1.8229613757355216e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994749e-01] [3.33333330e-01 6.66666670e-01 7.49994748e-01] [9.99999997e-01 3.33333328e-09 5.49994748e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994749e-01] [3.33333330e-01 6.66666670e-01 9.99994749e-01] [3.33333330e-01 6.66666670e-01 5.99994748e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994748e-01] [6.66666663e-01 3.33333337e-01 1.99994749e-01]] cellpar = Cell([[3.026129207277047, 5.632648951925176e-18, 1.3785837911596545e-42], [-1.5130646036385236, 2.6207047686359877, 2.8094001258818162e-42], [5.628737705159411e-42, -5.9646789271022e-39, 12.354120755955348]]) forces = [[-3.75470988e-51 3.97880307e-48 -8.24094880e-09] [ 1.59146335e-30 -1.37824769e-30 9.20984616e-09] [ 1.81871963e-51 -1.92726668e-48 3.99177988e-09] [ 7.91424874e-52 -8.38659664e-49 1.73704283e-09] [-3.00068245e-51 3.17977285e-48 -6.58598699e-09] [-1.76461658e-51 1.86993459e-48 -3.87303289e-09] [ 3.73309753e-51 -3.95590083e-48 8.19351337e-09] [-9.24904769e-52 9.80106069e-49 -2.03000847e-09] [ 3.22125337e-51 -3.41350817e-48 7.07010261e-09] [-4.31573907e-51 4.57331630e-48 -9.47231234e-09]] stress = [-1.48145913e-12 -1.48145913e-12 1.82296138e-12 -2.60107329e-50 -8.76192073e-51 3.40665924e-28] energy per atom = -6.4338347875340585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0