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_1994_SiC__MO_794973922560_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 12:45:30 -128.015016 0.990337 BFGS: 1 12:45:30 -128.054483 0.945723 BFGS: 2 12:45:30 -128.177304 0.823931 BFGS: 3 12:45:30 -128.285123 0.736178 BFGS: 4 12:45:30 -128.381030 0.644011 BFGS: 5 12:45:30 -128.465107 0.546892 BFGS: 6 12:45:30 -128.536579 0.445581 BFGS: 7 12:45:30 -128.594444 0.386216 BFGS: 8 12:45:30 -128.637685 0.301434 BFGS: 9 12:45:30 -128.665303 0.194334 BFGS: 10 12:45:30 -128.676250 0.064678 BFGS: 11 12:45:30 -128.676506 0.035150 BFGS: 12 12:45:30 -128.676601 0.013185 BFGS: 13 12:45:31 -128.676635 0.009307 BFGS: 14 12:45:31 -128.676642 0.010224 BFGS: 15 12:45:31 -128.676649 0.010181 BFGS: 16 12:45:31 -128.676655 0.009038 BFGS: 17 12:45:31 -128.676663 0.009003 BFGS: 18 12:45:32 -128.676671 0.010486 BFGS: 19 12:45:32 -128.676682 0.008117 BFGS: 20 12:45:32 -128.676691 0.004764 BFGS: 21 12:45:33 -128.676694 0.002990 BFGS: 22 12:45:33 -128.676695 0.001745 BFGS: 23 12:45:33 -128.676695 0.001220 BFGS: 24 12:45:33 -128.676696 0.001078 BFGS: 25 12:45:34 -128.676696 0.000799 BFGS: 26 12:45:34 -128.676696 0.000425 BFGS: 27 12:45:34 -128.676696 0.000129 BFGS: 28 12:45:34 -128.676696 0.000029 BFGS: 29 12:45:34 -128.676696 0.000023 BFGS: 30 12:45:35 -128.676696 0.000022 BFGS: 31 12:45:35 -128.676696 0.000025 BFGS: 32 12:45:35 -128.676696 0.000024 BFGS: 33 12:45:35 -128.676696 0.000016 BFGS: 34 12:45:35 -128.676696 0.000006 BFGS: 35 12:45:35 -128.676696 0.000003 BFGS: 36 12:45:35 -128.676696 0.000001 BFGS: 37 12:45:36 -128.676696 0.000001 BFGS: 38 12:45:36 -128.676696 0.000000 BFGS: 39 12:45:37 -128.676696 0.000000 BFGS: 40 12:45:37 -128.676696 0.000000 BFGS: 41 12:45:37 -128.676696 0.000000 BFGS: 42 12:45:37 -128.676696 0.000000 BFGS: 43 12:45:37 -128.676696 0.000000 BFGS: 44 12:45:37 -128.676696 0.000000 BFGS: 45 12:45:38 -128.676696 0.000000 BFGS: 46 12:45:38 -128.676696 0.000000 BFGS: 47 12:45:38 -128.676696 0.000000 BFGS: 48 12:45:38 -128.676696 0.000000 BFGS: 49 12:45:38 -128.676696 0.000000 BFGS: 50 12:45:38 -128.676696 0.000000 BFGS: 51 12:45:38 -128.676696 0.000000 BFGS: 52 12:45:38 -128.676696 0.000000 Minimization converged after 52 steps. Maximum force component: 8.20818915614474e-09 eV/Angstrom Maximum stress component: 9.542295882983022e-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 = [[9.79578626e-40 0.00000000e+00 2.75000000e-01] [4.58898985e-37 8.89656369e-41 4.75000000e-01] [0.00000000e+00 1.26071769e-36 6.75000000e-01] [8.11121714e-37 4.85381209e-37 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] [4.07444621e-37 0.00000000e+00 8.00000000e-01] [0.00000000e+00 4.46691680e-37 6.00000000e-01] [1.28860985e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 5.93628474e-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 4.19672519e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.026129207251158, -6.050748145804458e-18, -4.71703882813587e-38], [-1.513064603625579, 2.6207047686135674, -1.3198065692004452e-37], [-3.853814495442762e-37, -3.465947844471873e-37, 24.70824151122911]]) forces = [[-1.24333074e-31 3.91147883e-47 -2.77071413e-09] [-2.38719503e-30 2.75649538e-30 2.88765904e-09] [ 8.52576190e-47 7.66768772e-47 -5.46618381e-09] [ 7.95731675e-31 -9.48002041e-47 6.64474480e-09] [-1.59146335e-30 1.37824769e-30 7.02811644e-09] [-1.59146335e-30 1.37824769e-30 1.97245210e-09] [ 1.98932919e-31 8.02326164e-47 -5.74802353e-09] [-2.24339646e-47 -2.01761012e-47 1.43832511e-09] [-3.97865838e-31 5.69100837e-47 -4.00032525e-09] [ 5.39723885e-47 4.85403446e-47 -3.46037105e-09] [ 7.95731675e-31 -6.89123845e-31 7.58574767e-09] [ 1.52269587e-47 1.36944434e-47 -9.76257089e-10] [-7.95731675e-31 6.89123845e-31 4.75638015e-10] [-7.01117947e-47 -6.30554024e-47 4.49512855e-09] [ 7.95731675e-31 -2.43037191e-47 1.61915222e-09] [ 7.95731675e-31 -5.45218912e-47 3.77336205e-09] [ 7.95731675e-31 -6.89123845e-31 3.97718991e-09] [ 1.98932919e-31 8.62914064e-47 -6.17994592e-09] [ 1.28025454e-46 1.15140349e-46 -8.20818916e-09] [ 7.93512935e-47 7.13649930e-47 -5.08750726e-09]] stress = [-5.36985027e-11 -5.36985027e-11 -9.54229588e-11 -2.48752165e-44 -8.61712963e-45 1.12559054e-26] energy per atom = -6.433834787534032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0