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 12:39:03 -123.855139 0.726093 BFGS: 1 12:39:03 -123.876569 0.686290 BFGS: 2 12:39:03 -123.957202 0.570586 BFGS: 3 12:39:03 -124.021729 0.546207 BFGS: 4 12:39:03 -124.077442 0.631510 BFGS: 5 12:39:03 -124.124851 0.613930 BFGS: 6 12:39:03 -124.162230 0.508220 BFGS: 7 12:39:04 -124.186770 0.315902 BFGS: 8 12:39:04 -124.194546 0.092863 BFGS: 9 12:39:04 -124.195173 0.048973 BFGS: 10 12:39:04 -124.195504 0.017649 BFGS: 11 12:39:04 -124.195522 0.013069 BFGS: 12 12:39:04 -124.195543 0.009630 BFGS: 13 12:39:04 -124.195547 0.008706 BFGS: 14 12:39:04 -124.195555 0.007104 BFGS: 15 12:39:04 -124.195561 0.006285 BFGS: 16 12:39:04 -124.195572 0.008634 BFGS: 17 12:39:04 -124.195584 0.009585 BFGS: 18 12:39:04 -124.195592 0.006503 BFGS: 19 12:39:04 -124.195595 0.002627 BFGS: 20 12:39:05 -124.195596 0.001602 BFGS: 21 12:39:05 -124.195596 0.001645 BFGS: 22 12:39:05 -124.195596 0.001302 BFGS: 23 12:39:05 -124.195596 0.000637 BFGS: 24 12:39:05 -124.195597 0.000187 BFGS: 25 12:39:05 -124.195597 0.000042 BFGS: 26 12:39:05 -124.195597 0.000028 BFGS: 27 12:39:05 -124.195597 0.000023 BFGS: 28 12:39:05 -124.195597 0.000034 BFGS: 29 12:39:05 -124.195597 0.000045 BFGS: 30 12:39:05 -124.195597 0.000045 BFGS: 31 12:39:05 -124.195597 0.000023 BFGS: 32 12:39:06 -124.195597 0.000007 BFGS: 33 12:39:06 -124.195597 0.000003 BFGS: 34 12:39:06 -124.195597 0.000002 BFGS: 35 12:39:06 -124.195597 0.000001 BFGS: 36 12:39:06 -124.195597 0.000001 BFGS: 37 12:39:06 -124.195597 0.000000 BFGS: 38 12:39:06 -124.195597 0.000000 BFGS: 39 12:39:06 -124.195597 0.000000 BFGS: 40 12:39:06 -124.195597 0.000000 BFGS: 41 12:39:06 -124.195597 0.000000 BFGS: 42 12:39:06 -124.195597 0.000000 BFGS: 43 12:39:06 -124.195597 0.000000 BFGS: 44 12:39:06 -124.195597 0.000000 BFGS: 45 12:39:07 -124.195597 0.000000 BFGS: 46 12:39:07 -124.195597 0.000000 BFGS: 47 12:39:07 -124.195597 0.000000 Minimization converged after 47 steps. Maximum force component: 8.043062660334499e-09 eV/Angstrom Maximum stress component: 3.428774105723817e-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 = [[0.00000000e+00 9.78622006e-40 2.75000000e-01] [0.00000000e+00 1.35048528e-34 4.75000000e-01] [5.65229133e-36 0.00000000e+00 6.75000000e-01] [3.92567187e-36 0.00000000e+00 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] [4.83191566e-37 0.00000000e+00 8.00000000e-01] [3.26748782e-37 3.13484293e-38 6.00000000e-01] [0.00000000e+00 0.00000000e+00 4.00000000e-01] [0.00000000e+00 1.73385417e-37 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 4.08680645e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0456010328161716, 9.936256447067774e-18, -5.01232874582659e-40], [-1.5228005164080858, 2.6375678642109266, 1.9161913165922211e-38], [-4.0939890890885004e-39, -1.194856878203362e-38, 24.86722830173271]]) forces = [[-3.00319448e-31 3.46779029e-31 -6.64874436e-09] [-3.63353801e-49 -1.06047129e-48 2.20704104e-09] [ 7.00745380e-31 -6.93558058e-31 -4.92498070e-10] [-1.32416087e-48 -3.86464813e-48 8.04306266e-09] [-8.14668594e-49 -2.37766235e-48 4.94836441e-09] [-7.62881357e-50 -2.22651799e-49 4.63380445e-10] [-8.00851863e-31 6.93558058e-31 -4.49714130e-09] [-4.00425931e-31 3.46779029e-31 -5.62585925e-09] [ 1.62673035e-31 -1.73389514e-31 5.65911998e-10] [ 8.00851863e-31 -6.93558058e-31 -6.90525803e-10] [-4.48270161e-49 -1.30830511e-48 2.72283003e-09] [-6.24299275e-49 -1.82205733e-48 3.79204543e-09] [ 1.00106483e-31 -8.66947572e-32 5.87273395e-09] [ 4.73303117e-51 1.38136539e-50 -2.87488228e-11] [-7.70557033e-49 -2.24891994e-48 4.68042714e-09] [ 2.33329976e-49 6.80988445e-49 -1.41726557e-09] [ 8.00851863e-31 -6.93558058e-31 5.69268824e-09] [-3.00319448e-31 3.46779029e-31 -6.57766344e-09] [ 8.00851863e-31 -6.93558058e-31 -6.64502785e-09] [-7.00745380e-31 6.93558058e-31 -6.36501496e-09]] stress = [ 1.75530752e-11 1.75530752e-11 3.42877411e-11 1.22521047e-46 4.25333091e-47 -7.29285321e-27] energy per atom = -6.2097798264237385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0