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_2005_SiC__MO_903987585848_005 ==== 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 12:45:29 -177.459136 0.233464 BFGS: 1 12:45:29 -177.462624 0.213194 BFGS: 2 12:45:30 -177.466599 0.184630 BFGS: 3 12:45:30 -177.470653 0.159754 BFGS: 4 12:45:30 -177.478666 0.244182 BFGS: 5 12:45:30 -177.486504 0.229931 BFGS: 6 12:45:30 -177.492514 0.126525 BFGS: 7 12:45:30 -177.495221 0.092644 BFGS: 8 12:45:30 -177.496308 0.064418 BFGS: 9 12:45:30 -177.496692 0.038510 BFGS: 10 12:45:30 -177.496809 0.014209 BFGS: 11 12:45:30 -177.496838 0.010035 BFGS: 12 12:45:30 -177.496847 0.007155 BFGS: 13 12:45:30 -177.496852 0.004981 BFGS: 14 12:45:30 -177.496855 0.004989 BFGS: 15 12:45:30 -177.496857 0.004810 BFGS: 16 12:45:30 -177.496860 0.004666 BFGS: 17 12:45:31 -177.496862 0.003698 BFGS: 18 12:45:31 -177.496865 0.004166 BFGS: 19 12:45:31 -177.496867 0.004383 BFGS: 20 12:45:31 -177.496870 0.004174 BFGS: 21 12:45:31 -177.496873 0.003943 BFGS: 22 12:45:31 -177.496875 0.002142 BFGS: 23 12:45:31 -177.496875 0.000953 BFGS: 24 12:45:31 -177.496875 0.000479 BFGS: 25 12:45:32 -177.496875 0.000338 BFGS: 26 12:45:32 -177.496875 0.000336 BFGS: 27 12:45:32 -177.496875 0.000366 BFGS: 28 12:45:33 -177.496875 0.000290 BFGS: 29 12:45:33 -177.496875 0.000118 BFGS: 30 12:45:33 -177.496875 0.000040 BFGS: 31 12:45:34 -177.496875 0.000010 BFGS: 32 12:45:34 -177.496875 0.000003 BFGS: 33 12:45:34 -177.496875 0.000001 BFGS: 34 12:45:34 -177.496875 0.000001 BFGS: 35 12:45:34 -177.496875 0.000001 BFGS: 36 12:45:34 -177.496875 0.000001 BFGS: 37 12:45:34 -177.496875 0.000000 BFGS: 38 12:45:34 -177.496875 0.000000 BFGS: 39 12:45:34 -177.496875 0.000000 BFGS: 40 12:45:34 -177.496875 0.000000 BFGS: 41 12:45:34 -177.496875 0.000000 BFGS: 42 12:45:34 -177.496875 0.000000 BFGS: 43 12:45:34 -177.496875 0.000000 BFGS: 44 12:45:34 -177.496875 0.000000 BFGS: 45 12:45:34 -177.496875 0.000000 BFGS: 46 12:45:34 -177.496875 0.000000 BFGS: 47 12:45:34 -177.496875 0.000000 BFGS: 48 12:45:34 -177.496875 0.000000 BFGS: 49 12:45:34 -177.496875 0.000000 BFGS: 50 12:45:34 -177.496875 0.000000 BFGS: 51 12:45:34 -177.496875 0.000000 BFGS: 52 12:45:34 -177.496875 0.000000 BFGS: 53 12:45:34 -177.496875 0.000000 BFGS: 54 12:45:35 -177.496875 0.000000 BFGS: 55 12:45:35 -177.496875 0.000000 BFGS: 56 12:45:35 -177.496875 0.000000 BFGS: 57 12:45:35 -177.496875 0.000000 BFGS: 58 12:45:35 -177.496875 0.000000 BFGS: 59 12:45:35 -177.496875 0.000000 BFGS: 60 12:45:35 -177.496875 0.000000 BFGS: 61 12:45:35 -177.496875 0.000000 BFGS: 62 12:45:35 -177.496875 0.000000 BFGS: 63 12:45:35 -177.496875 0.000000 BFGS: 64 12:45:35 -177.496875 0.000000 BFGS: 65 12:45:35 -177.496875 0.000000 BFGS: 66 12:45:35 -177.496875 0.000000 BFGS: 67 12:45:35 -177.496875 0.000000 BFGS: 68 12:45:35 -177.496875 0.000000 BFGS: 69 12:45:35 -177.496875 0.000000 BFGS: 70 12:45:35 -177.496875 0.000000 BFGS: 71 12:45:35 -177.496875 0.000000 BFGS: 72 12:45:35 -177.496875 0.000000 BFGS: 73 12:45:35 -177.496875 0.000000 BFGS: 74 12:45:35 -177.496875 0.000000 BFGS: 75 12:45:35 -177.496875 0.000000 BFGS: 76 12:45:35 -177.496875 0.000000 BFGS: 77 12:45:35 -177.496875 0.000000 BFGS: 78 12:45:35 -177.496875 0.000000 BFGS: 79 12:45:35 -177.496875 0.000000 BFGS: 80 12:45:35 -177.496875 0.000000 BFGS: 81 12:45:36 -177.496875 0.000000 BFGS: 82 12:45:36 -177.496875 0.000000 BFGS: 83 12:45:36 -177.496875 0.000000 BFGS: 84 12:45:36 -177.496875 0.000000 BFGS: 85 12:45:36 -177.496875 0.000000 BFGS: 86 12:45:36 -177.496875 0.000000 BFGS: 87 12:45:36 -177.496875 0.000000 BFGS: 88 12:45:36 -177.496875 0.000000 BFGS: 89 12:45:36 -177.496875 0.000000 BFGS: 90 12:45:36 -177.496875 0.000000 BFGS: 91 12:45:36 -177.496875 0.000000 BFGS: 92 12:45:36 -177.496875 0.000000 BFGS: 93 12:45:36 -177.496875 0.000000 BFGS: 94 12:45:36 -177.496875 0.000000 BFGS: 95 12:45:36 -177.496875 0.000000 BFGS: 96 12:45:36 -177.496875 0.000000 BFGS: 97 12:45:36 -177.496875 0.000000 BFGS: 98 12:45:36 -177.496875 0.000000 BFGS: 99 12:45:36 -177.496875 0.000000 BFGS: 100 12:45:36 -177.496875 0.000000 BFGS: 101 12:45:36 -177.496875 0.000000 BFGS: 102 12:45:36 -177.496875 0.000000 BFGS: 103 12:45:36 -177.496875 0.000000 BFGS: 104 12:45:36 -177.496875 0.000000 BFGS: 105 12:45:36 -177.496875 0.000000 BFGS: 106 12:45:37 -177.496875 0.000000 BFGS: 107 12:45:37 -177.496875 0.000000 BFGS: 108 12:45:37 -177.496875 0.000000 BFGS: 109 12:45:37 -177.496875 0.000000 BFGS: 110 12:45:37 -177.496875 0.000000 BFGS: 111 12:45:37 -177.496875 0.000000 BFGS: 112 12:45:37 -177.496875 0.000000 BFGS: 113 12:45:37 -177.496875 0.000000 BFGS: 114 12:45:37 -177.496875 0.000000 BFGS: 115 12:45:37 -177.496875 0.000000 BFGS: 116 12:45:37 -177.496875 0.000000 BFGS: 117 12:45:37 -177.496875 0.000000 BFGS: 118 12:45:37 -177.496875 0.000000 BFGS: 119 12:45:37 -177.496875 0.000000 BFGS: 120 12:45:37 -177.496875 0.000000 BFGS: 121 12:45:37 -177.496875 0.000000 BFGS: 122 12:45:37 -177.496875 0.000000 BFGS: 123 12:45:37 -177.496875 0.000000 BFGS: 124 12:45:37 -177.496875 0.000000 BFGS: 125 12:45:38 -177.496875 0.000000 BFGS: 126 12:45:38 -177.496875 0.000000 BFGS: 127 12:45:38 -177.496875 0.000000 BFGS: 128 12:45:38 -177.496875 0.000000 BFGS: 129 12:45:38 -177.496875 0.000000 BFGS: 130 12:45:38 -177.496875 0.000000 BFGS: 131 12:45:38 -177.496875 0.000000 BFGS: 132 12:45:38 -177.496875 0.000000 BFGS: 133 12:45:38 -177.496875 0.000000 BFGS: 134 12:45:38 -177.496875 0.000000 BFGS: 135 12:45:38 -177.496875 0.000000 BFGS: 136 12:45:38 -177.496875 0.000000 BFGS: 137 12:45:38 -177.496875 0.000000 BFGS: 138 12:45:38 -177.496875 0.000000 BFGS: 139 12:45:38 -177.496875 0.000000 BFGS: 140 12:45:38 -177.496875 0.000000 BFGS: 141 12:45:39 -177.496875 0.000000 BFGS: 142 12:45:39 -177.496875 0.000000 BFGS: 143 12:45:39 -177.496875 0.000000 BFGS: 144 12:45:39 -177.496875 0.000000 BFGS: 145 12:45:39 -177.496875 0.000000 BFGS: 146 12:45:39 -177.496875 0.000000 BFGS: 147 12:45:39 -177.496875 0.000000 BFGS: 148 12:45:39 -177.496875 0.000000 BFGS: 149 12:45:39 -177.496875 0.000000 BFGS: 150 12:45:39 -177.496875 0.000000 BFGS: 151 12:45:39 -177.496875 0.000000 BFGS: 152 12:45:39 -177.496875 0.000000 BFGS: 153 12:45:39 -177.496875 0.000000 BFGS: 154 12:45:39 -177.496875 0.000000 BFGS: 155 12:45:40 -177.496875 0.000000 BFGS: 156 12:45:40 -177.496875 0.000000 BFGS: 157 12:45:40 -177.496875 0.000000 BFGS: 158 12:45:40 -177.496875 0.000000 BFGS: 159 12:45:40 -177.496875 0.000000 BFGS: 160 12:45:40 -177.496875 0.000000 BFGS: 161 12:45:41 -177.496875 0.000000 BFGS: 162 12:45:41 -177.496875 0.000000 BFGS: 163 12:45:41 -177.496875 0.000000 BFGS: 164 12:45:41 -177.496875 0.000000 BFGS: 165 12:45:41 -177.496875 0.000000 BFGS: 166 12:45:41 -177.496875 0.000000 BFGS: 167 12:45:41 -177.496875 0.000000 BFGS: 168 12:45:41 -177.496875 0.000000 BFGS: 169 12:45:41 -177.496875 0.000000 BFGS: 170 12:45:42 -177.496875 0.000000 BFGS: 171 12:45:42 -177.496875 0.000000 BFGS: 172 12:45:42 -177.496875 0.000000 BFGS: 173 12:45:42 -177.496875 0.000000 BFGS: 174 12:45:42 -177.496875 0.000000 BFGS: 175 12:45:42 -177.496875 0.000000 BFGS: 176 12:45:42 -177.496875 0.000000 BFGS: 177 12:45:42 -177.496875 0.000000 BFGS: 178 12:45:43 -177.496875 0.000000 BFGS: 179 12:45:43 -177.496875 0.000000 BFGS: 180 12:45:43 -177.496875 0.000000 BFGS: 181 12:45:43 -177.496875 0.000000 BFGS: 182 12:45:43 -177.496875 0.000000 BFGS: 183 12:45:43 -177.496875 0.000000 BFGS: 184 12:45:44 -177.496875 0.000000 BFGS: 185 12:45:44 -177.496875 0.000000 BFGS: 186 12:45:44 -177.496875 0.000000 BFGS: 187 12:45:44 -177.496875 0.000000 BFGS: 188 12:45:44 -177.496875 0.000000 BFGS: 189 12:45:44 -177.496875 0.000000 BFGS: 190 12:45:44 -177.496875 0.000000 BFGS: 191 12:45:44 -177.496875 0.000000 BFGS: 192 12:45:44 -177.496875 0.000000 BFGS: 193 12:45:44 -177.496875 0.000000 BFGS: 194 12:45:44 -177.496875 0.000000 BFGS: 195 12:45:44 -177.496875 0.000000 BFGS: 196 12:45:44 -177.496875 0.000000 BFGS: 197 12:45:44 -177.496875 0.000000 BFGS: 198 12:45:44 -177.496875 0.000000 BFGS: 199 12:45:44 -177.496875 0.000000 BFGS: 200 12:45:44 -177.496875 0.000000 BFGS: 201 12:45:45 -177.496875 0.000000 BFGS: 202 12:45:45 -177.496875 0.000000 BFGS: 203 12:45:45 -177.496875 0.000000 BFGS: 204 12:45:45 -177.496875 0.000000 BFGS: 205 12:45:45 -177.496875 0.000000 BFGS: 206 12:45:45 -177.496875 0.000000 BFGS: 207 12:45:45 -177.496875 0.000000 BFGS: 208 12:45:45 -177.496875 0.000000 BFGS: 209 12:45:45 -177.496875 0.000000 BFGS: 210 12:45:46 -177.496875 0.000000 BFGS: 211 12:45:46 -177.496875 0.000000 BFGS: 212 12:45:46 -177.496875 0.000000 BFGS: 213 12:45:46 -177.496875 0.000000 BFGS: 214 12:45:46 -177.496875 0.000000 BFGS: 215 12:45:46 -177.496875 0.000000 BFGS: 216 12:45:46 -177.496875 0.000000 BFGS: 217 12:45:46 -177.496875 0.000000 BFGS: 218 12:45:47 -177.496875 0.000000 BFGS: 219 12:45:47 -177.496875 0.000000 BFGS: 220 12:45:47 -177.496875 0.000000 BFGS: 221 12:45:47 -177.496875 0.000000 BFGS: 222 12:45:47 -177.496875 0.000000 BFGS: 223 12:45:48 -177.496875 0.000000 BFGS: 224 12:45:48 -177.496875 0.000000 Minimization converged after 224 steps. Maximum force component: 9.963708996751917e-09 eV/Angstrom Maximum stress component: 4.507992128262458e-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 3.92214098e-39 1.25000001e-01] [5.34635061e-36 0.00000000e+00 3.39285715e-01] [0.00000000e+00 9.08277546e-36 5.53571429e-01] [6.23844696e-36 0.00000000e+00 9.82142858e-01] [0.00000000e+00 1.01406137e-35 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 1.12038373e-36 9.28571429e-01] [4.82308546e-38 5.83855646e-37 7.14285715e-01] [0.00000000e+00 1.12039305e-36 5.00000001e-01] [0.00000000e+00 5.02325970e-36 2.85714286e-01] [0.00000000e+00 0.00000000e+00 7.14285721e-02] [3.33333333e-01 6.66666667e-01 7.52862661e-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([[3.0825103790556803, 9.554581866116716e-20, -1.0502401439997541e-36], [-1.5412551895278401, 2.669532295691441, -2.099805183238486e-36], [-1.2007400289010385e-35, -3.3911861273632745e-35, 35.23602859165745]]) forces = [[ 1.62111462e-30 -1.40392644e-30 6.09508699e-09] [-3.00157802e-45 -8.47719697e-45 8.80820880e-09] [ 1.62111462e-30 -1.40392644e-30 -1.63307584e-09] [ 6.48445847e-30 -5.61570577e-30 -2.09056863e-09] [-6.48445847e-30 5.61570577e-30 -9.70561348e-09] [ 2.94770404e-45 8.32504356e-45 -8.65011421e-09] [-6.48445847e-30 5.61570577e-30 2.04115574e-09] [-3.39533844e-45 -9.58927356e-45 9.96370900e-09] [-2.16937435e-45 -6.12684848e-45 6.36608549e-09] [ 2.90996208e-45 8.21845095e-45 -8.53935944e-09] [-6.93169222e-46 -1.95768093e-45 2.03412312e-09] [ 2.06349195e-45 5.82781043e-45 -6.05537082e-09] [ 2.13675081e-45 6.03471153e-45 -6.27035085e-09] [-2.94068436e-45 -8.30521825e-45 8.62951477e-09] [ 1.46530706e-45 4.13838871e-45 -4.29998170e-09] [ 6.48445847e-30 -5.61570577e-30 -9.75395828e-09] [-3.09547448e-47 -8.74238376e-47 9.08375042e-11] [-3.28284639e-45 -9.27156824e-45 9.63359814e-09] [-6.48445847e-30 5.61570577e-30 3.95408131e-09] [-6.48445847e-30 5.61570577e-30 -5.80007431e-11] [-3.21309936e-45 -9.07458542e-45 9.42892367e-09] [-2.52762677e-45 -7.13864171e-45 7.41738654e-09] [ 2.59623462e-45 7.33240719e-45 -7.61871805e-09] [ 3.24410568e-45 9.16215492e-45 -9.51991252e-09] [-1.62111462e-30 1.40392644e-30 7.46279333e-09] [-1.50801184e-45 -4.25899755e-45 4.42529999e-09] [ 1.47446819e-45 4.16426201e-45 -4.32686528e-09] [ 2.66786478e-45 7.53470845e-45 -7.82891862e-09]] stress = [ 2.32826643e-11 2.32826643e-11 -4.50799213e-11 -9.94275635e-43 -3.44427015e-43 5.80511550e-27] energy per atom = -6.3391741242933435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0