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 11:36:30 -64.006644 0.990452 BFGS: 1 11:36:30 -64.044106 0.922238 BFGS: 2 11:36:30 -64.159148 0.715899 BFGS: 3 11:36:30 -64.247183 0.514088 BFGS: 4 11:36:30 -64.306541 0.309057 BFGS: 5 11:36:30 -64.335506 0.097896 BFGS: 6 11:36:30 -64.338267 0.019745 BFGS: 7 11:36:30 -64.338290 0.013826 BFGS: 8 11:36:30 -64.338316 0.010347 BFGS: 9 11:36:30 -64.338322 0.009059 BFGS: 10 11:36:30 -64.338334 0.006845 BFGS: 11 11:36:30 -64.338340 0.006500 BFGS: 12 11:36:30 -64.338342 0.003208 BFGS: 13 11:36:30 -64.338343 0.003125 BFGS: 14 11:36:30 -64.338345 0.003494 BFGS: 15 11:36:30 -64.338347 0.003685 BFGS: 16 11:36:30 -64.338348 0.002559 BFGS: 17 11:36:30 -64.338348 0.000718 BFGS: 18 11:36:30 -64.338348 0.000064 BFGS: 19 11:36:30 -64.338348 0.000008 BFGS: 20 11:36:30 -64.338348 0.000001 BFGS: 21 11:36:30 -64.338348 0.000000 BFGS: 22 11:36:30 -64.338348 0.000000 BFGS: 23 11:36:30 -64.338348 0.000000 BFGS: 24 11:36:30 -64.338348 0.000000 BFGS: 25 11:36:30 -64.338348 0.000000 BFGS: 26 11:36:30 -64.338348 0.000000 BFGS: 27 11:36:30 -64.338348 0.000000 BFGS: 28 11:36:30 -64.338348 0.000000 BFGS: 29 11:36:30 -64.338348 0.000000 BFGS: 30 11:36:30 -64.338348 0.000000 BFGS: 31 11:36:30 -64.338348 0.000000 BFGS: 32 11:36:30 -64.338348 0.000000 BFGS: 33 11:36:30 -64.338348 0.000000 BFGS: 34 11:36:30 -64.338348 0.000000 BFGS: 35 11:36:30 -64.338348 0.000000 BFGS: 36 11:36:30 -64.338348 0.000000 BFGS: 37 11:36:30 -64.338348 0.000000 BFGS: 38 11:36:30 -64.338348 0.000000 BFGS: 39 11:36:30 -64.338348 0.000000 BFGS: 40 11:36:30 -64.338348 0.000000 BFGS: 41 11:36:30 -64.338348 0.000000 Minimization converged after 41 steps. Maximum force component: 9.472328463266956e-09 eV/Angstrom Maximum stress component: 1.82435063496841e-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([[3.0261292072770467, 3.570943762063351e-18, -6.297563379636315e-38], [-1.5130646036385234, 2.6207047686359877, -1.4180827685429688e-37], [-2.5749373009203488e-37, -7.147666908316704e-37, 12.354120755955353]]) forces = [[ 1.71763975e-46 4.76792845e-46 -8.24094976e-09] [-1.91957095e-46 -5.32846130e-46 9.20978205e-09] [-8.32002635e-47 -2.30952330e-46 3.99181022e-09] [-3.62058103e-47 -1.00502281e-46 1.73709454e-09] [ 1.37270328e-46 3.81043290e-46 -6.58600195e-09] [ 8.07259625e-47 2.24084016e-46 -3.87309737e-09] [-1.70775296e-46 -4.74048410e-46 8.19351458e-09] [ 4.23108631e-47 1.17449056e-46 -2.03000482e-09] [-1.47362081e-46 -4.09056589e-46 7.07018746e-09] [ 1.97429282e-46 5.48036158e-46 -9.47232846e-09]] stress = [-1.48125233e-12 -1.48125233e-12 1.82435063e-12 3.55118088e-47 1.22966416e-47 1.59415124e-28] energy per atom = -6.43383478753406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0