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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 15:23:52 -64.106392 0.2512 BFGS: 1 15:23:52 -64.108655 0.2075 BFGS: 2 15:23:52 -64.112981 0.1487 BFGS: 3 15:23:52 -64.115798 0.1726 BFGS: 4 15:23:52 -64.119012 0.1211 BFGS: 5 15:23:52 -64.119605 0.0441 BFGS: 6 15:23:52 -64.119677 0.0099 BFGS: 7 15:23:52 -64.119689 0.0113 BFGS: 8 15:23:52 -64.119701 0.0114 BFGS: 9 15:23:52 -64.119706 0.0093 BFGS: 10 15:23:52 -64.119711 0.0067 BFGS: 11 15:23:52 -64.119718 0.0106 BFGS: 12 15:23:52 -64.119729 0.0150 BFGS: 13 15:23:52 -64.119740 0.0136 BFGS: 14 15:23:52 -64.119746 0.0069 BFGS: 15 15:23:52 -64.119748 0.0026 BFGS: 16 15:23:52 -64.119749 0.0027 BFGS: 17 15:23:52 -64.119750 0.0029 BFGS: 18 15:23:52 -64.119751 0.0023 BFGS: 19 15:23:52 -64.119751 0.0012 BFGS: 20 15:23:52 -64.119751 0.0002 BFGS: 21 15:23:52 -64.119751 0.0000 BFGS: 22 15:23:52 -64.119751 0.0000 BFGS: 23 15:23:52 -64.119751 0.0000 BFGS: 24 15:23:52 -64.119751 0.0000 BFGS: 25 15:23:52 -64.119751 0.0000 BFGS: 26 15:23:52 -64.119751 0.0000 BFGS: 27 15:23:52 -64.119751 0.0000 BFGS: 28 15:23:52 -64.119751 0.0000 BFGS: 29 15:23:52 -64.119751 0.0000 BFGS: 30 15:23:52 -64.119751 0.0000 BFGS: 31 15:23:52 -64.119751 0.0000 BFGS: 32 15:23:52 -64.119751 0.0000 BFGS: 33 15:23:52 -64.119751 0.0000 BFGS: 34 15:23:52 -64.119751 0.0000 BFGS: 35 15:23:52 -64.119751 0.0000 BFGS: 36 15:23:52 -64.119751 0.0000 BFGS: 37 15:23:52 -64.119751 0.0000 BFGS: 38 15:23:52 -64.119751 0.0000 BFGS: 39 15:23:52 -64.119751 0.0000 BFGS: 40 15:23:52 -64.119751 0.0000 BFGS: 41 15:23:52 -64.119751 0.0000 BFGS: 42 15:23:52 -64.119751 0.0000 BFGS: 43 15:23:52 -64.119751 0.0000 BFGS: 44 15:23:52 -64.119751 0.0000 BFGS: 45 15:23:52 -64.119751 0.0000 BFGS: 46 15:23:52 -64.119751 0.0000 BFGS: 47 15:23:52 -64.119751 0.0000 BFGS: 48 15:23:52 -64.119751 0.0000 BFGS: 49 15:23:52 -64.119751 0.0000 BFGS: 50 15:23:52 -64.119751 0.0000 BFGS: 51 15:23:52 -64.119751 0.0000 BFGS: 52 15:23:52 -64.119751 0.0000 Minimization converged after 52 steps. Maximum force component: 9.580617188476026e-09 eV/Angstrom Maximum stress component: 1.29643932660365e-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([[3.082987217932078, 2.3156823830787105e-18, 1.0299592772623824e-41], [-1.541493608966039, 2.6699452502718892, 2.5115686141511898e-39], [4.2100345675497936e-41, -8.685986127745475e-39, 12.586242612461062]]) forces = [[ 8.10682696e-31 -7.02071809e-31 -8.40633163e-09] [ 3.20466805e-50 -6.61175146e-48 9.58061719e-09] [ 1.01904478e-50 -2.10245514e-48 3.04651770e-09] [ 9.01897564e-51 -1.86076138e-48 2.69629652e-09] [-2.57639890e-50 5.31553002e-48 -7.70235520e-09] [-1.75889039e-50 3.62887698e-48 -5.25834665e-09] [-1.62136539e-30 1.40414362e-30 9.51213863e-09] [-3.15048872e-52 6.49997069e-50 -9.41864364e-11] [ 2.07100222e-50 -4.27281445e-48 6.19143048e-09] [ 8.10682696e-31 -7.02071809e-31 -9.56577395e-09]] stress = [-2.98242137e-12 -2.98242137e-12 1.29643933e-11 -7.33587632e-34 -1.21635993e-49 5.76284624e-28] energy per atom = -6.411975118437833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0