element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:39:09 -177.459133 0.233464 BFGS: 1 12:39:10 -177.462621 0.213194 BFGS: 2 12:39:10 -177.466597 0.184630 BFGS: 3 12:39:10 -177.470650 0.159754 BFGS: 4 12:39:10 -177.478664 0.244182 BFGS: 5 12:39:10 -177.486501 0.229931 BFGS: 6 12:39:10 -177.492511 0.126525 BFGS: 7 12:39:10 -177.495219 0.092644 BFGS: 8 12:39:10 -177.496306 0.064418 BFGS: 9 12:39:10 -177.496689 0.038510 BFGS: 10 12:39:11 -177.496806 0.014209 BFGS: 11 12:39:11 -177.496835 0.010035 BFGS: 12 12:39:11 -177.496844 0.007155 BFGS: 13 12:39:11 -177.496849 0.004981 BFGS: 14 12:39:11 -177.496852 0.004989 BFGS: 15 12:39:11 -177.496855 0.004810 BFGS: 16 12:39:11 -177.496857 0.004666 BFGS: 17 12:39:11 -177.496860 0.003698 BFGS: 18 12:39:11 -177.496862 0.004166 BFGS: 19 12:39:12 -177.496865 0.004383 BFGS: 20 12:39:12 -177.496868 0.004174 BFGS: 21 12:39:12 -177.496871 0.003943 BFGS: 22 12:39:12 -177.496872 0.002142 BFGS: 23 12:39:12 -177.496873 0.000953 BFGS: 24 12:39:12 -177.496873 0.000479 BFGS: 25 12:39:12 -177.496873 0.000338 BFGS: 26 12:39:12 -177.496873 0.000336 BFGS: 27 12:39:12 -177.496873 0.000366 BFGS: 28 12:39:13 -177.496873 0.000290 BFGS: 29 12:39:13 -177.496873 0.000118 BFGS: 30 12:39:13 -177.496873 0.000040 BFGS: 31 12:39:13 -177.496873 0.000010 BFGS: 32 12:39:13 -177.496873 0.000003 BFGS: 33 12:39:13 -177.496873 0.000001 BFGS: 34 12:39:13 -177.496873 0.000001 BFGS: 35 12:39:13 -177.496873 0.000001 BFGS: 36 12:39:13 -177.496873 0.000001 BFGS: 37 12:39:14 -177.496873 0.000000 BFGS: 38 12:39:14 -177.496873 0.000000 BFGS: 39 12:39:14 -177.496873 0.000000 BFGS: 40 12:39:14 -177.496873 0.000000 BFGS: 41 12:39:14 -177.496873 0.000000 BFGS: 42 12:39:14 -177.496873 0.000000 BFGS: 43 12:39:14 -177.496873 0.000000 BFGS: 44 12:39:14 -177.496873 0.000000 BFGS: 45 12:39:14 -177.496873 0.000000 BFGS: 46 12:39:14 -177.496873 0.000000 BFGS: 47 12:39:15 -177.496873 0.000000 BFGS: 48 12:39:15 -177.496873 0.000000 BFGS: 49 12:39:15 -177.496873 0.000000 BFGS: 50 12:39:15 -177.496873 0.000000 BFGS: 51 12:39:15 -177.496873 0.000000 BFGS: 52 12:39:15 -177.496873 0.000000 BFGS: 53 12:39:15 -177.496873 0.000000 BFGS: 54 12:39:15 -177.496873 0.000000 BFGS: 55 12:39:15 -177.496873 0.000000 BFGS: 56 12:39:16 -177.496873 0.000000 BFGS: 57 12:39:16 -177.496873 0.000000 BFGS: 58 12:39:16 -177.496873 0.000000 BFGS: 59 12:39:16 -177.496873 0.000000 BFGS: 60 12:39:16 -177.496873 0.000000 BFGS: 61 12:39:16 -177.496873 0.000000 BFGS: 62 12:39:16 -177.496873 0.000000 BFGS: 63 12:39:16 -177.496873 0.000000 BFGS: 64 12:39:16 -177.496873 0.000000 BFGS: 65 12:39:17 -177.496873 0.000000 BFGS: 66 12:39:17 -177.496873 0.000000 BFGS: 67 12:39:17 -177.496873 0.000000 BFGS: 68 12:39:17 -177.496873 0.000000 BFGS: 69 12:39:17 -177.496873 0.000000 BFGS: 70 12:39:17 -177.496873 0.000000 BFGS: 71 12:39:17 -177.496873 0.000000 BFGS: 72 12:39:17 -177.496873 0.000000 BFGS: 73 12:39:17 -177.496873 0.000000 BFGS: 74 12:39:17 -177.496873 0.000000 BFGS: 75 12:39:17 -177.496873 0.000000 BFGS: 76 12:39:18 -177.496873 0.000000 BFGS: 77 12:39:18 -177.496873 0.000000 BFGS: 78 12:39:18 -177.496873 0.000000 BFGS: 79 12:39:18 -177.496873 0.000000 BFGS: 80 12:39:18 -177.496873 0.000000 BFGS: 81 12:39:18 -177.496873 0.000000 BFGS: 82 12:39:18 -177.496873 0.000000 BFGS: 83 12:39:18 -177.496873 0.000000 BFGS: 84 12:39:18 -177.496873 0.000000 BFGS: 85 12:39:18 -177.496873 0.000000 BFGS: 86 12:39:18 -177.496873 0.000000 BFGS: 87 12:39:18 -177.496873 0.000000 BFGS: 88 12:39:19 -177.496873 0.000000 BFGS: 89 12:39:19 -177.496873 0.000000 BFGS: 90 12:39:19 -177.496873 0.000000 BFGS: 91 12:39:19 -177.496873 0.000000 BFGS: 92 12:39:19 -177.496873 0.000000 BFGS: 93 12:39:19 -177.496873 0.000000 BFGS: 94 12:39:19 -177.496873 0.000000 BFGS: 95 12:39:19 -177.496873 0.000000 BFGS: 96 12:39:19 -177.496873 0.000000 BFGS: 97 12:39:19 -177.496873 0.000000 BFGS: 98 12:39:19 -177.496873 0.000000 BFGS: 99 12:39:20 -177.496873 0.000000 BFGS: 100 12:39:20 -177.496873 0.000000 BFGS: 101 12:39:20 -177.496873 0.000000 BFGS: 102 12:39:20 -177.496873 0.000000 BFGS: 103 12:39:20 -177.496873 0.000000 BFGS: 104 12:39:20 -177.496873 0.000000 BFGS: 105 12:39:20 -177.496873 0.000000 BFGS: 106 12:39:20 -177.496873 0.000000 BFGS: 107 12:39:20 -177.496873 0.000000 BFGS: 108 12:39:20 -177.496873 0.000000 BFGS: 109 12:39:20 -177.496873 0.000000 BFGS: 110 12:39:20 -177.496873 0.000000 BFGS: 111 12:39:21 -177.496873 0.000000 BFGS: 112 12:39:21 -177.496873 0.000000 BFGS: 113 12:39:21 -177.496873 0.000000 BFGS: 114 12:39:21 -177.496873 0.000000 BFGS: 115 12:39:21 -177.496873 0.000000 BFGS: 116 12:39:21 -177.496873 0.000000 BFGS: 117 12:39:21 -177.496873 0.000000 BFGS: 118 12:39:21 -177.496873 0.000000 BFGS: 119 12:39:21 -177.496873 0.000000 BFGS: 120 12:39:21 -177.496873 0.000000 BFGS: 121 12:39:21 -177.496873 0.000000 BFGS: 122 12:39:21 -177.496873 0.000000 BFGS: 123 12:39:22 -177.496873 0.000000 BFGS: 124 12:39:22 -177.496873 0.000000 BFGS: 125 12:39:22 -177.496873 0.000000 BFGS: 126 12:39:22 -177.496873 0.000000 BFGS: 127 12:39:22 -177.496873 0.000000 BFGS: 128 12:39:22 -177.496873 0.000000 BFGS: 129 12:39:22 -177.496873 0.000000 BFGS: 130 12:39:22 -177.496873 0.000000 BFGS: 131 12:39:22 -177.496873 0.000000 BFGS: 132 12:39:22 -177.496873 0.000000 BFGS: 133 12:39:22 -177.496873 0.000000 BFGS: 134 12:39:22 -177.496873 0.000000 BFGS: 135 12:39:23 -177.496873 0.000000 BFGS: 136 12:39:23 -177.496873 0.000000 BFGS: 137 12:39:23 -177.496873 0.000000 BFGS: 138 12:39:23 -177.496873 0.000000 BFGS: 139 12:39:23 -177.496873 0.000000 BFGS: 140 12:39:23 -177.496873 0.000000 BFGS: 141 12:39:23 -177.496873 0.000000 BFGS: 142 12:39:23 -177.496873 0.000000 BFGS: 143 12:39:23 -177.496873 0.000000 BFGS: 144 12:39:23 -177.496873 0.000000 BFGS: 145 12:39:23 -177.496873 0.000000 BFGS: 146 12:39:23 -177.496873 0.000000 BFGS: 147 12:39:24 -177.496873 0.000000 BFGS: 148 12:39:24 -177.496873 0.000000 BFGS: 149 12:39:24 -177.496873 0.000000 BFGS: 150 12:39:24 -177.496873 0.000000 BFGS: 151 12:39:24 -177.496873 0.000000 BFGS: 152 12:39:24 -177.496873 0.000000 BFGS: 153 12:39:24 -177.496873 0.000000 BFGS: 154 12:39:24 -177.496873 0.000000 BFGS: 155 12:39:24 -177.496873 0.000000 BFGS: 156 12:39:24 -177.496873 0.000000 BFGS: 157 12:39:24 -177.496873 0.000000 BFGS: 158 12:39:24 -177.496873 0.000000 BFGS: 159 12:39:25 -177.496873 0.000000 BFGS: 160 12:39:25 -177.496873 0.000000 BFGS: 161 12:39:25 -177.496873 0.000000 BFGS: 162 12:39:25 -177.496873 0.000000 BFGS: 163 12:39:25 -177.496873 0.000000 BFGS: 164 12:39:25 -177.496873 0.000000 BFGS: 165 12:39:25 -177.496873 0.000000 BFGS: 166 12:39:25 -177.496873 0.000000 BFGS: 167 12:39:25 -177.496873 0.000000 BFGS: 168 12:39:25 -177.496873 0.000000 BFGS: 169 12:39:26 -177.496873 0.000000 BFGS: 170 12:39:26 -177.496873 0.000000 BFGS: 171 12:39:26 -177.496873 0.000000 BFGS: 172 12:39:26 -177.496873 0.000000 BFGS: 173 12:39:26 -177.496873 0.000000 BFGS: 174 12:39:26 -177.496873 0.000000 BFGS: 175 12:39:26 -177.496873 0.000000 BFGS: 176 12:39:26 -177.496873 0.000000 BFGS: 177 12:39:26 -177.496873 0.000000 BFGS: 178 12:39:26 -177.496873 0.000000 BFGS: 179 12:39:26 -177.496873 0.000000 BFGS: 180 12:39:27 -177.496873 0.000000 BFGS: 181 12:39:27 -177.496873 0.000000 BFGS: 182 12:39:27 -177.496873 0.000000 BFGS: 183 12:39:27 -177.496873 0.000000 BFGS: 184 12:39:27 -177.496873 0.000000 BFGS: 185 12:39:27 -177.496873 0.000000 BFGS: 186 12:39:27 -177.496873 0.000000 BFGS: 187 12:39:27 -177.496873 0.000000 BFGS: 188 12:39:27 -177.496873 0.000000 BFGS: 189 12:39:27 -177.496873 0.000000 BFGS: 190 12:39:27 -177.496873 0.000000 BFGS: 191 12:39:28 -177.496873 0.000000 BFGS: 192 12:39:28 -177.496873 0.000000 BFGS: 193 12:39:28 -177.496873 0.000000 BFGS: 194 12:39:28 -177.496873 0.000000 BFGS: 195 12:39:28 -177.496873 0.000000 BFGS: 196 12:39:28 -177.496873 0.000000 BFGS: 197 12:39:28 -177.496873 0.000000 BFGS: 198 12:39:28 -177.496873 0.000000 BFGS: 199 12:39:28 -177.496873 0.000000 BFGS: 200 12:39:28 -177.496873 0.000000 BFGS: 201 12:39:28 -177.496873 0.000000 BFGS: 202 12:39:28 -177.496873 0.000000 BFGS: 203 12:39:29 -177.496873 0.000000 BFGS: 204 12:39:29 -177.496873 0.000000 BFGS: 205 12:39:29 -177.496873 0.000000 BFGS: 206 12:39:29 -177.496873 0.000000 BFGS: 207 12:39:29 -177.496873 0.000000 BFGS: 208 12:39:29 -177.496873 0.000000 BFGS: 209 12:39:29 -177.496873 0.000000 BFGS: 210 12:39:29 -177.496873 0.000000 BFGS: 211 12:39:29 -177.496873 0.000000 BFGS: 212 12:39:29 -177.496873 0.000000 BFGS: 213 12:39:29 -177.496873 0.000000 BFGS: 214 12:39:30 -177.496873 0.000000 BFGS: 215 12:39:30 -177.496873 0.000000 BFGS: 216 12:39:30 -177.496873 0.000000 BFGS: 217 12:39:30 -177.496873 0.000000 BFGS: 218 12:39:30 -177.496873 0.000000 BFGS: 219 12:39:30 -177.496873 0.000000 BFGS: 220 12:39:30 -177.496873 0.000000 BFGS: 221 12:39:30 -177.496873 0.000000 BFGS: 222 12:39:30 -177.496873 0.000000 BFGS: 223 12:39:30 -177.496873 0.000000 BFGS: 224 12:39:30 -177.496873 0.000000 Minimization converged after 224 steps. Maximum force component: 9.963600722251442e-09 eV/Angstrom Maximum stress component: 4.507841749726622e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.56619752e-43 1.25000001e-01] [0.00000000e+00 6.52558594e-35 3.39285715e-01] [7.77393597e-36 0.00000000e+00 5.53571429e-01] [0.00000000e+00 1.99678053e-35 9.82142858e-01] [2.33246424e-36 0.00000000e+00 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857143e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714287e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 1.48700801e-36 9.28571429e-01] [0.00000000e+00 0.00000000e+00 7.14285715e-01] [0.00000000e+00 1.00309521e-36 5.00000001e-01] [1.89503040e-36 0.00000000e+00 2.85714286e-01] [0.00000000e+00 9.70759070e-37 7.14285721e-02] [3.33333333e-01 6.66666667e-01 7.52866214e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714287e-01] [6.66666667e-01 3.33333333e-01 1.42857143e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.082510384879175, 1.4847752837160753e-18, 2.5940744601213163e-45], [-1.5412551924395874, 2.669532300734734, 5.1874758689650353e-45], [2.9653899390351147e-44, 7.339811295375615e-40, 35.23602865822554]]) forces = [[ 5.12946940e-54 1.26962518e-49 6.09505443e-09] [ 7.41268066e-54 1.83475625e-49 8.80806347e-09] [-1.37466558e-54 -3.40251574e-50 -1.63343630e-09] [-1.75955805e-54 -4.35518577e-50 -2.09078196e-09] [-8.16784967e-54 -2.02167258e-49 -9.70538752e-09] [-7.27972933e-54 -1.80184868e-49 -8.65008504e-09] [ 1.71784880e-54 4.25194874e-50 2.04122125e-09] [ 8.38515646e-54 2.07545946e-49 9.96360072e-09] [ 5.35760847e-54 1.32609323e-49 6.36613900e-09] [-7.18661328e-54 -1.77880098e-49 -8.53944057e-09] [-3.24222924e-30 2.80785289e-30 2.03423101e-09] [-5.09624475e-54 -1.26140156e-49 -6.05557549e-09] [-5.27694582e-54 -1.30612794e-49 -6.27029220e-09] [ 7.26243960e-54 1.79756920e-49 8.62954064e-09] [-3.61865381e-54 -8.95674318e-50 -4.29983887e-09] [-8.20892846e-54 -2.03184023e-49 -9.75419909e-09] [-3.24222924e-30 2.80785289e-30 9.09984865e-11] [ 8.10752425e-54 2.00674108e-49 9.63370628e-09] [ 3.32772030e-54 8.23663652e-50 3.95413927e-09] [-4.89030447e-56 -1.21042806e-51 -5.81086845e-11] [ 7.93518515e-54 1.96408441e-49 9.42892561e-09] [ 6.24238709e-54 1.54509000e-49 7.41747072e-09] [-6.41157823e-54 -1.58696749e-49 -7.61851085e-09] [-8.01179643e-54 -1.98304692e-49 -9.51995840e-09] [ 1.62111462e-30 -1.40392644e-30 7.46282369e-09] [ 3.72416545e-54 9.21790126e-50 4.42521231e-09] [-8.10557311e-31 -4.80549920e-49 -4.32650327e-09] [-6.58873182e-54 -1.63081582e-49 -7.82901230e-09]] stress = [ 2.32812683e-11 2.32812683e-11 -4.50784175e-11 -2.02499966e-49 -6.99800708e-50 -2.93234778e-27] energy per atom = -6.3391740303075155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0