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_2005_SiC__MO_903987585848_005 ==== 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 -63.378041 0.248395 BFGS: 1 11:36:30 -63.380128 0.217457 BFGS: 2 11:36:30 -63.384780 0.148471 BFGS: 3 11:36:30 -63.388139 0.209100 BFGS: 4 11:36:30 -63.391012 0.144391 BFGS: 5 11:36:30 -63.391585 0.051383 BFGS: 6 11:36:30 -63.391672 0.022245 BFGS: 7 11:36:30 -63.391696 0.016913 BFGS: 8 11:36:30 -63.391714 0.012526 BFGS: 9 11:36:30 -63.391724 0.009257 BFGS: 10 11:36:30 -63.391732 0.008661 BFGS: 11 11:36:30 -63.391736 0.006232 BFGS: 12 11:36:30 -63.391738 0.002354 BFGS: 13 11:36:30 -63.391738 0.002565 BFGS: 14 11:36:30 -63.391739 0.003020 BFGS: 15 11:36:30 -63.391740 0.003965 BFGS: 16 11:36:30 -63.391741 0.002460 BFGS: 17 11:36:30 -63.391741 0.000614 BFGS: 18 11:36:30 -63.391741 0.000051 BFGS: 19 11:36:30 -63.391741 0.000009 BFGS: 20 11:36:30 -63.391741 0.000002 BFGS: 21 11:36:30 -63.391741 0.000001 BFGS: 22 11:36:30 -63.391741 0.000000 BFGS: 23 11:36:30 -63.391741 0.000000 BFGS: 24 11:36:30 -63.391741 0.000000 BFGS: 25 11:36:30 -63.391741 0.000000 BFGS: 26 11:36:30 -63.391741 0.000000 BFGS: 27 11:36:30 -63.391741 0.000000 BFGS: 28 11:36:30 -63.391741 0.000000 BFGS: 29 11:36:30 -63.391741 0.000000 BFGS: 30 11:36:30 -63.391741 0.000000 BFGS: 31 11:36:30 -63.391741 0.000000 BFGS: 32 11:36:30 -63.391741 0.000000 BFGS: 33 11:36:30 -63.391741 0.000000 BFGS: 34 11:36:30 -63.391741 0.000000 BFGS: 35 11:36:30 -63.391741 0.000000 BFGS: 36 11:36:30 -63.391741 0.000000 BFGS: 37 11:36:30 -63.391741 0.000000 BFGS: 38 11:36:30 -63.391741 0.000000 BFGS: 39 11:36:30 -63.391741 0.000000 BFGS: 40 11:36:30 -63.391741 0.000000 BFGS: 41 11:36:30 -63.391741 0.000000 BFGS: 42 11:36:30 -63.391741 0.000000 BFGS: 43 11:36:30 -63.391741 0.000000 BFGS: 44 11:36:30 -63.391741 0.000000 BFGS: 45 11:36:30 -63.391741 0.000000 BFGS: 46 11:36:30 -63.391741 0.000000 BFGS: 47 11:36:30 -63.391741 0.000000 BFGS: 48 11:36:30 -63.391741 0.000000 BFGS: 49 11:36:30 -63.391741 0.000000 BFGS: 50 11:36:30 -63.391741 0.000000 BFGS: 51 11:36:30 -63.391741 0.000000 Minimization converged after 51 steps. Maximum force component: 9.073298806727692e-09 eV/Angstrom Maximum stress component: 1.4875101536402756e-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([[3.0825103790231787, -6.301852462314271e-20, -8.66196768473301e-40], [-1.5412551895115894, 2.6695322956632723, 8.78369311840616e-38], [-3.5403187789762464e-39, 1.3498064830777716e-38, 12.584295925815605]]) forces = [[ 2.49352047e-48 -9.50696903e-48 -8.86338250e-09] [-2.55257587e-48 9.73212774e-48 9.07329881e-09] [-1.00095633e-48 3.81631549e-48 3.55796509e-09] [-4.98621139e-49 1.90107752e-48 1.77238163e-09] [ 1.84971214e-48 -7.05234074e-48 -6.57492344e-09] [ 1.02674591e-48 -3.91464265e-48 -3.64963587e-09] [-2.39737053e-48 9.14038111e-48 8.52161122e-09] [ 5.16760722e-49 -1.97023776e-48 -1.83685997e-09] [-1.97762221e-48 7.54001956e-48 7.02958822e-09] [ 2.54040854e-48 -9.68573771e-48 -9.03004921e-09]] stress = [-1.39653513e-11 -1.39653513e-11 1.48751015e-11 1.80957570e-47 6.43232816e-48 5.77261589e-27] energy per atom = -6.339174124291512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0