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 15:24:43 -63.378041 0.2484 BFGS: 1 15:24:43 -63.380128 0.2175 BFGS: 2 15:24:43 -63.384780 0.1485 BFGS: 3 15:24:43 -63.388139 0.2091 BFGS: 4 15:24:43 -63.391012 0.1444 BFGS: 5 15:24:43 -63.391585 0.0514 BFGS: 6 15:24:43 -63.391672 0.0222 BFGS: 7 15:24:43 -63.391696 0.0169 BFGS: 8 15:24:43 -63.391714 0.0125 BFGS: 9 15:24:43 -63.391724 0.0093 BFGS: 10 15:24:43 -63.391732 0.0087 BFGS: 11 15:24:43 -63.391736 0.0062 BFGS: 12 15:24:43 -63.391738 0.0024 BFGS: 13 15:24:43 -63.391738 0.0026 BFGS: 14 15:24:43 -63.391739 0.0030 BFGS: 15 15:24:43 -63.391740 0.0040 BFGS: 16 15:24:43 -63.391741 0.0025 BFGS: 17 15:24:43 -63.391741 0.0006 BFGS: 18 15:24:43 -63.391741 0.0001 BFGS: 19 15:24:43 -63.391741 0.0000 BFGS: 20 15:24:43 -63.391741 0.0000 BFGS: 21 15:24:43 -63.391741 0.0000 BFGS: 22 15:24:43 -63.391741 0.0000 BFGS: 23 15:24:43 -63.391741 0.0000 BFGS: 24 15:24:43 -63.391741 0.0000 BFGS: 25 15:24:43 -63.391741 0.0000 BFGS: 26 15:24:43 -63.391741 0.0000 BFGS: 27 15:24:43 -63.391741 0.0000 BFGS: 28 15:24:43 -63.391741 0.0000 BFGS: 29 15:24:43 -63.391741 0.0000 BFGS: 30 15:24:43 -63.391741 0.0000 BFGS: 31 15:24:43 -63.391741 0.0000 BFGS: 32 15:24:43 -63.391741 0.0000 BFGS: 33 15:24:43 -63.391741 0.0000 BFGS: 34 15:24:43 -63.391741 0.0000 BFGS: 35 15:24:43 -63.391741 0.0000 BFGS: 36 15:24:43 -63.391741 0.0000 BFGS: 37 15:24:43 -63.391741 0.0000 BFGS: 38 15:24:43 -63.391741 0.0000 BFGS: 39 15:24:43 -63.391741 0.0000 BFGS: 40 15:24:43 -63.391741 0.0000 BFGS: 41 15:24:43 -63.391741 0.0000 BFGS: 42 15:24:43 -63.391741 0.0000 BFGS: 43 15:24:43 -63.391741 0.0000 BFGS: 44 15:24:43 -63.391741 0.0000 BFGS: 45 15:24:43 -63.391741 0.0000 BFGS: 46 15:24:43 -63.391741 0.0000 BFGS: 47 15:24:43 -63.391741 0.0000 BFGS: 48 15:24:43 -63.391741 0.0000 BFGS: 49 15:24:43 -63.391741 0.0000 BFGS: 50 15:24:43 -63.391741 0.0000 BFGS: 51 15:24:43 -63.391741 0.0000 Minimization converged after 51 steps. Maximum force component: 9.073313239627012e-09 eV/Angstrom Maximum stress component: 1.4874498250840415e-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([[3.0825103790231796, -8.434060791704566e-20, -1.0343429379623647e-41], [-1.5412551895115898, 2.6695322956632728, 7.461531418828442e-39], [-4.2234192007505737e-41, -1.176039709533513e-40, 12.584295925815605]]) forces = [[ 2.97464467e-50 8.28309975e-50 -8.86338936e-09] [ 1.31715563e-30 -1.40392644e-30 9.07331324e-09] [-2.02639327e-31 -2.77063904e-50 3.55802615e-09] [-5.94826125e-51 -1.65633367e-50 1.77237154e-09] [ 2.20660711e-50 6.14444710e-50 -6.57490900e-09] [ 1.22485462e-50 3.41069072e-50 -3.64963368e-09] [-1.41847529e-30 1.40392644e-30 8.52159077e-09] [ 8.10557309e-31 -7.01963221e-31 -1.83690185e-09] [-2.35921294e-50 -6.56938839e-50 7.02962041e-09] [ 2.53299159e-32 8.36957941e-50 -9.03008807e-09]] stress = [-1.39643228e-11 -1.39643228e-11 1.48744983e-11 1.16335962e-48 4.17439961e-49 -1.95782500e-27] energy per atom = -6.3391741242915085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0