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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 12:37:28 -63.378040 0.248395 BFGS: 1 12:37:28 -63.380127 0.217457 BFGS: 2 12:37:28 -63.384779 0.148471 BFGS: 3 12:37:28 -63.388138 0.209100 BFGS: 4 12:37:28 -63.391011 0.144391 BFGS: 5 12:37:28 -63.391584 0.051383 BFGS: 6 12:37:28 -63.391672 0.022245 BFGS: 7 12:37:28 -63.391695 0.016913 BFGS: 8 12:37:28 -63.391713 0.012526 BFGS: 9 12:37:28 -63.391724 0.009257 BFGS: 10 12:37:28 -63.391731 0.008661 BFGS: 11 12:37:28 -63.391735 0.006232 BFGS: 12 12:37:28 -63.391737 0.002354 BFGS: 13 12:37:28 -63.391737 0.002565 BFGS: 14 12:37:28 -63.391738 0.003020 BFGS: 15 12:37:28 -63.391739 0.003965 BFGS: 16 12:37:28 -63.391740 0.002460 BFGS: 17 12:37:28 -63.391740 0.000614 BFGS: 18 12:37:28 -63.391740 0.000051 BFGS: 19 12:37:28 -63.391740 0.000009 BFGS: 20 12:37:28 -63.391740 0.000002 BFGS: 21 12:37:28 -63.391740 0.000001 BFGS: 22 12:37:28 -63.391740 0.000000 BFGS: 23 12:37:28 -63.391740 0.000000 BFGS: 24 12:37:28 -63.391740 0.000000 BFGS: 25 12:37:28 -63.391740 0.000000 BFGS: 26 12:37:28 -63.391740 0.000000 BFGS: 27 12:37:28 -63.391740 0.000000 BFGS: 28 12:37:28 -63.391740 0.000000 BFGS: 29 12:37:28 -63.391740 0.000000 BFGS: 30 12:37:28 -63.391740 0.000000 BFGS: 31 12:37:28 -63.391740 0.000000 BFGS: 32 12:37:28 -63.391740 0.000000 BFGS: 33 12:37:29 -63.391740 0.000000 BFGS: 34 12:37:29 -63.391740 0.000000 BFGS: 35 12:37:29 -63.391740 0.000000 BFGS: 36 12:37:29 -63.391740 0.000000 BFGS: 37 12:37:29 -63.391740 0.000000 BFGS: 38 12:37:29 -63.391740 0.000000 BFGS: 39 12:37:29 -63.391740 0.000000 BFGS: 40 12:37:29 -63.391740 0.000000 BFGS: 41 12:37:29 -63.391740 0.000000 BFGS: 42 12:37:29 -63.391740 0.000000 BFGS: 43 12:37:29 -63.391740 0.000000 BFGS: 44 12:37:29 -63.391740 0.000000 BFGS: 45 12:37:29 -63.391740 0.000000 BFGS: 46 12:37:29 -63.391740 0.000000 BFGS: 47 12:37:29 -63.391740 0.000000 BFGS: 48 12:37:29 -63.391740 0.000000 BFGS: 49 12:37:29 -63.391740 0.000000 BFGS: 50 12:37:29 -63.391740 0.000000 BFGS: 51 12:37:29 -63.391740 0.000000 Minimization converged after 51 steps. Maximum force component: 9.073252899005624e-09 eV/Angstrom Maximum stress component: 1.4873727550999035e-11 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([[3.0825103848466755, 5.845398843047914e-19, -1.2774798315023253e-39], [-1.5412551924233377, 2.669532300706567, 4.740083255366114e-39], [-5.221299768655727e-39, 1.7234335569682788e-37, 12.58429594958992]]) forces = [[ 3.67741070e-48 -1.21383052e-46 -8.86323839e-09] [-3.76454698e-48 1.24259224e-46 9.07325290e-09] [-1.47622618e-48 4.87269040e-47 3.55797750e-09] [-7.35376453e-49 2.42731219e-47 1.77239295e-09] [ 2.72793652e-48 -9.00430459e-47 -6.57483042e-09] [ 1.51424179e-48 -4.99817140e-47 -3.64960215e-09] [-3.53559992e-48 1.16702197e-46 8.52144824e-09] [ 7.62132703e-49 -2.51562855e-47 -1.83688045e-09] [-2.91654568e-48 9.62686098e-47 7.02941330e-09] [ 3.74657477e-48 -1.23666002e-46 -9.02993658e-09]] stress = [-1.39631725e-11 -1.39631725e-11 1.48737276e-11 1.32390151e-47 4.52817290e-48 1.20797738e-27] energy per atom = -6.33917403030568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0