element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 15:27:37 -123.075716 0.5912 BFGS: 1 15:27:37 -123.089643 0.5614 BFGS: 2 15:27:37 -123.149950 0.4341 BFGS: 3 15:27:37 -123.194033 0.5090 BFGS: 4 15:27:37 -123.230966 0.5750 BFGS: 5 15:27:37 -123.261773 0.5187 BFGS: 6 15:27:37 -123.284027 0.3351 BFGS: 7 15:27:37 -123.291788 0.1039 BFGS: 8 15:27:37 -123.292893 0.0418 BFGS: 9 15:27:37 -123.293247 0.0216 BFGS: 10 15:27:37 -123.293275 0.0148 BFGS: 11 15:27:37 -123.293294 0.0076 BFGS: 12 15:27:37 -123.293298 0.0064 BFGS: 13 15:27:37 -123.293301 0.0056 BFGS: 14 15:27:37 -123.293304 0.0051 BFGS: 15 15:27:37 -123.293308 0.0046 BFGS: 16 15:27:37 -123.293312 0.0057 BFGS: 17 15:27:37 -123.293317 0.0056 BFGS: 18 15:27:37 -123.293319 0.0033 BFGS: 19 15:27:37 -123.293320 0.0015 BFGS: 20 15:27:37 -123.293320 0.0017 BFGS: 21 15:27:37 -123.293320 0.0012 BFGS: 22 15:27:37 -123.293321 0.0007 BFGS: 23 15:27:37 -123.293321 0.0003 BFGS: 24 15:27:37 -123.293321 0.0001 BFGS: 25 15:27:37 -123.293321 0.0000 BFGS: 26 15:27:37 -123.293321 0.0000 BFGS: 27 15:27:38 -123.293321 0.0000 BFGS: 28 15:27:38 -123.293321 0.0000 BFGS: 29 15:27:38 -123.293321 0.0000 BFGS: 30 15:27:38 -123.293321 0.0000 BFGS: 31 15:27:38 -123.293321 0.0000 BFGS: 32 15:27:38 -123.293321 0.0000 BFGS: 33 15:27:38 -123.293321 0.0000 BFGS: 34 15:27:38 -123.293321 0.0000 BFGS: 35 15:27:38 -123.293321 0.0000 BFGS: 36 15:27:38 -123.293321 0.0000 BFGS: 37 15:27:38 -123.293321 0.0000 BFGS: 38 15:27:38 -123.293321 0.0000 BFGS: 39 15:27:38 -123.293321 0.0000 BFGS: 40 15:27:38 -123.293321 0.0000 BFGS: 41 15:27:38 -123.293321 0.0000 BFGS: 42 15:27:38 -123.293321 0.0000 BFGS: 43 15:27:38 -123.293321 0.0000 BFGS: 44 15:27:38 -123.293321 0.0000 BFGS: 45 15:27:38 -123.293321 0.0000 BFGS: 46 15:27:38 -123.293321 0.0000 BFGS: 47 15:27:38 -123.293321 0.0000 Minimization converged after 47 steps. Maximum force component: 8.93875390373111e-09 eV/Angstrom Maximum stress component: 7.202140001270549e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.06118321e-41 0.00000000e+00 2.75000000e-01] [0.00000000e+00 6.37277407e-35 4.75000000e-01] [2.82400273e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 5.90012451e-36 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [1.08543380e-36 0.00000000e+00 8.00000000e-01] [0.00000000e+00 3.88843735e-36 6.00000000e-01] [1.02464522e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 2.06862397e-36 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 4.05872669e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.055450606214269, 1.4688940244247303e-19, -1.1695862284198495e-43], [-1.5277253031071345, 2.6460978449901202, 2.942530231326527e-40], [-9.549833366837823e-43, 1.1846773844542242e-40, 24.94764973126328]]) forces = [[ 3.09186093e-52 -3.83552004e-50 -8.07706906e-09] [ 2.00860461e-31 2.80733480e-50 3.87837801e-09] [ 1.69206316e-52 -2.09904077e-50 -4.42028644e-09] [-3.42170951e-52 4.24470429e-50 8.93875390e-09] [-2.41315779e-52 2.99357419e-50 6.30404878e-09] [-3.92126048e-53 4.86440803e-51 1.02437633e-09] [ 1.98638299e-52 -2.46415086e-50 -5.18915726e-09] [ 2.11710001e-52 -2.62630814e-50 -5.53063782e-09] [ 1.27250104e-52 -1.57856493e-50 -3.32423708e-09] [ 1.38005262e-52 -1.71198498e-50 -3.60520105e-09] [-1.00430230e-31 3.13785187e-50 7.62461574e-09] [-1.53896125e-52 1.90911456e-50 4.02032840e-09] [-1.89762199e-52 2.35404093e-50 4.95728114e-09] [-5.45615879e-53 6.76848241e-51 1.42534778e-09] [-1.34611014e-52 1.66987861e-50 3.51653093e-09] [ 1.20516277e-30 -1.39160209e-30 2.43116721e-09] [-2.18979220e-52 2.71648436e-50 5.72053635e-09] [ 2.53642131e-52 -3.14648523e-50 -6.62605806e-09] [ 3.21376737e-30 -2.78320419e-30 -4.78808088e-09] [ 1.00430230e-31 -8.69751309e-32 -8.28063235e-09]] stress = [ 7.20214000e-11 7.20214000e-11 5.99267708e-11 8.04443031e-49 2.81098789e-49 -1.97133670e-26] energy per atom = -6.164666030249245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0