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_1990_SiC__MO_444207127575_000 ==== 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 11:42:37 -123.855139 0.726093 BFGS: 1 11:42:37 -123.876569 0.686290 BFGS: 2 11:42:37 -123.957202 0.570586 BFGS: 3 11:42:37 -124.021729 0.546207 BFGS: 4 11:42:37 -124.077442 0.631510 BFGS: 5 11:42:37 -124.124851 0.613930 BFGS: 6 11:42:37 -124.162230 0.508220 BFGS: 7 11:42:37 -124.186770 0.315902 BFGS: 8 11:42:37 -124.194546 0.092863 BFGS: 9 11:42:37 -124.195173 0.048973 BFGS: 10 11:42:37 -124.195504 0.017649 BFGS: 11 11:42:37 -124.195522 0.013069 BFGS: 12 11:42:37 -124.195543 0.009630 BFGS: 13 11:42:37 -124.195547 0.008706 BFGS: 14 11:42:37 -124.195555 0.007104 BFGS: 15 11:42:37 -124.195561 0.006285 BFGS: 16 11:42:37 -124.195572 0.008634 BFGS: 17 11:42:37 -124.195584 0.009585 BFGS: 18 11:42:37 -124.195592 0.006503 BFGS: 19 11:42:37 -124.195595 0.002627 BFGS: 20 11:42:37 -124.195596 0.001602 BFGS: 21 11:42:37 -124.195596 0.001645 BFGS: 22 11:42:37 -124.195596 0.001302 BFGS: 23 11:42:37 -124.195596 0.000637 BFGS: 24 11:42:37 -124.195597 0.000187 BFGS: 25 11:42:37 -124.195597 0.000042 BFGS: 26 11:42:37 -124.195597 0.000028 BFGS: 27 11:42:37 -124.195597 0.000023 BFGS: 28 11:42:37 -124.195597 0.000034 BFGS: 29 11:42:37 -124.195597 0.000045 BFGS: 30 11:42:37 -124.195597 0.000045 BFGS: 31 11:42:37 -124.195597 0.000023 BFGS: 32 11:42:37 -124.195597 0.000007 BFGS: 33 11:42:37 -124.195597 0.000003 BFGS: 34 11:42:37 -124.195597 0.000002 BFGS: 35 11:42:37 -124.195597 0.000001 BFGS: 36 11:42:37 -124.195597 0.000001 BFGS: 37 11:42:37 -124.195597 0.000000 BFGS: 38 11:42:37 -124.195597 0.000000 BFGS: 39 11:42:37 -124.195597 0.000000 BFGS: 40 11:42:37 -124.195597 0.000000 BFGS: 41 11:42:37 -124.195597 0.000000 BFGS: 42 11:42:37 -124.195597 0.000000 BFGS: 43 11:42:37 -124.195597 0.000000 BFGS: 44 11:42:37 -124.195597 0.000000 BFGS: 45 11:42:37 -124.195597 0.000000 BFGS: 46 11:42:37 -124.195597 0.000000 BFGS: 47 11:42:37 -124.195597 0.000000 Minimization converged after 47 steps. Maximum force component: 8.043188670647794e-09 eV/Angstrom Maximum stress component: 3.428671730274642e-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 = [[1.25386064e-37 0.00000000e+00 2.75000000e-01] [0.00000000e+00 4.14609715e-36 4.75000000e-01] [2.22564569e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 4.11813324e-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] [0.00000000e+00 9.68827511e-36 8.00000000e-01] [1.40615148e-37 0.00000000e+00 6.00000000e-01] [5.48556354e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 1.05818766e-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 4.08677980e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.045601032816169, 9.930792032250078e-18, -3.001231097121802e-39], [-1.5228005164080844, 2.637567864210927, -1.6482813057526099e-37], [-2.452483881633024e-38, -5.913701164063723e-38, 24.867228301732712]]) forces = [[-1.60170373e-30 1.38711612e-30 -6.64876824e-09] [-2.17668746e-48 -5.24867024e-48 2.20707604e-09] [ 4.85864704e-49 1.17157087e-48 -4.92647825e-10] [ 1.60170373e-30 -1.38711612e-30 8.04318867e-09] [-1.20127779e-30 1.38711612e-30 4.94835767e-09] [-1.60170373e-30 1.38711612e-30 4.63385746e-10] [ 4.43500128e-48 1.06941670e-47 -4.49691800e-09] [ 1.60170373e-30 -1.38711612e-30 -5.62607599e-09] [ 1.60170373e-30 -1.38711612e-30 5.65928693e-10] [ 6.80894129e-49 1.64184745e-48 -6.90400043e-10] [-1.60170373e-30 1.38711612e-30 2.72305574e-09] [-3.73987729e-48 -9.01800696e-48 3.79208945e-09] [-5.79184279e-48 -1.39659338e-47 5.87270228e-09] [ 1.20127779e-30 -1.38711612e-30 -2.87284502e-11] [-1.60170373e-30 1.38711612e-30 4.68009149e-09] [-1.60170373e-30 1.38711612e-30 -1.41724601e-09] [ 6.00638897e-31 -6.93558058e-31 5.69267281e-09] [-1.60170373e-30 1.38711612e-30 -6.57766021e-09] [ 6.55372324e-48 1.58030644e-47 -6.64521929e-09] [ 6.27723946e-48 1.51363761e-47 -6.36487554e-09]] stress = [1.75520017e-11 1.75520017e-11 3.42867173e-11 8.01822336e-33 1.16091691e-46 4.34570405e-27] energy per atom = -6.209779826423736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0